Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.PCA1 Overall Status: Residue type PCA not supported. 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.66 C 0.33 C Shift Assignments>> CA :: 60.855 CB :: 38.721 CG1 :: 27.222 CG2 :: 17.308 CD1 :: 12.454 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.503 HA :: 4.275 HB :: 1.868 HG12 :: 1.506 HG13 :: 1.179 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 HD11 :: 0.850 HD12 :: 0.850 HD13 :: 0.850 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 55.691 CB :: 47.091 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.655 HA :: 5.488 HB2 :: 3.044 HB3 :: 2.529 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.64 R 0.31 I 0.01 P 0.01 C Shift Assignments>> CA :: 58.973 CB :: 32.952 CG :: 26.934 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.987 HA :: 4.612 HB2 :: 1.750 HB3 :: 1.713 HG2 :: 1.499 HG3 :: 1.628 HD2 :: 3.148 HD3 :: 3.148 HE :: 7.109 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CB :: 38.565 CG1 :: 27.136 CG2 :: 18.019 CD1 :: 11.934 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.347 HA :: 4.848 HB :: 1.740 HG12 :: 1.446 HG13 :: 1.113 HG21 :: 0.744 HG22 :: 0.744 HG23 :: 0.744 HD11 :: 0.742 HD12 :: 0.742 HD13 :: 0.742 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.49 C 0.48 A 0.02 C Shift Assignments>> CA :: 58.128 CB :: 40.903 CG1 :: 26.983 CG2 :: 17.518 CD1 :: 13.328 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.165 HA :: 4.431 HB :: 1.767 HG12 :: 1.046 HG13 :: 1.350 HG21 :: 0.811 HG22 :: 0.811 HG23 :: 0.811 HD11 :: 0.750 HD12 :: 0.750 HD13 :: 0.750 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.V7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CB :: 33.323 CG1 :: 21.675 CG2 :: 20.982 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.269 HA :: 4.636 HB :: 1.912 HG11 :: 0.821 HG12 :: 0.821 HG13 :: 0.821 HG21 :: 0.896 HG22 :: 0.896 HG23 :: 0.896 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.52 V 0.47 C Shift Assignments>> CA :: 60.694 CB :: 34.732 CG1 :: 20.298 CG2 :: 21.155 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.975 HA :: 4.368 HB :: 1.950 HG11 :: 0.794 HG12 :: 0.794 HG13 :: 0.794 HG21 :: 0.811 HG22 :: 0.811 HG23 :: 0.811 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.64 R 0.35 C Shift Assignments>> CA :: 60.541 CB :: 31.760 CG :: 28.159 CD :: 43.560 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.588 HA :: 4.983 HB2 :: 1.742 HB3 :: 1.542 HG2 :: 1.363 HG3 :: 1.363 HD2 :: 3.115 HD3 :: 3.115 HE :: 7.202 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.56 C 0.43 C Shift Assignments>> CA :: 61.247 CB :: 34.571 CG1 :: 21.036 CG2 :: 20.520 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.519 HA :: 4.280 HB :: 1.924 HG11 :: 0.871 HG12 :: 0.871 HG13 :: 0.871 HG21 :: 0.861 HG22 :: 0.861 HG23 :: 0.861 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.81 A 0.12 P 0.05 C Shift Assignments>> CB :: 47.092 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.055 HA :: 4.848 HB2 :: 3.487 HB3 :: 2.798 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.5 R 0.49 C Shift Assignments>> CB :: 31.422 CG :: 27.022 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.790 HA :: 4.832 HB2 :: 1.983 HB3 :: 1.498 HG2 :: 1.485 HG3 :: 1.523 HD2 :: 3.122 HD3 :: 3.122 HE :: 7.103 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.88 A 0.09 P 0.02 C Shift Assignments>> CA :: 64.216 CB :: 34.109 CG :: 23.618 CD :: 50.835 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.193 HB2 :: 2.055 HB3 :: 2.191 HG2 :: 2.016 HG3 :: 1.824 HD2 :: 3.684 HD3 :: 3.604 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.58 C 0.4 C Shift Assignments>> CA :: 60.379 CB :: 37.551 CG1 :: 27.696 CG2 :: 17.163 CD1 :: 11.501 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.362 HA :: 4.076 HB :: 1.864 HG12 :: 1.486 HG13 :: 1.232 HG21 :: 0.906 HG22 :: 0.906 HG23 :: 0.906 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.56 R 0.3 I 0.12 C Shift Assignments>> CA :: 56.578 CB :: 41.459 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.998 HA :: 5.071 HB2 :: 2.857 HB3 :: 2.512 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.5 C 0.49 C Shift Assignments>> CA :: 54.673 CB :: 33.165 CG :: 26.750 CD :: 43.485 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.877 HA :: 4.627 HB2 :: 1.831 HB3 :: 1.777 HG2 :: 1.575 HG3 :: 1.662 HD2 :: 3.168 HD3 :: 3.168 HE :: 7.108 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.I17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CB :: 41.462 CG1 :: 27.537 CG2 :: 18.064 CD1 :: 12.301 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.601 HA :: 4.738 HB :: 1.743 HG12 :: 1.084 HG13 :: 1.458 HG21 :: 0.772 HG22 :: 0.772 HG23 :: 0.772 HD11 :: 0.760 HD12 :: 0.760 HD13 :: 0.760 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.97 C 0.02 C Shift Assignments>> CA :: 66.755 CB :: 71.411 CG2 :: 20.898 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.007 HA :: 4.605 HB :: 3.952 HG21 :: 1.118 HG22 :: 1.118 HG23 :: 1.118 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CB :: 32.622 CG1 :: 21.721 CG2 :: 20.499 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.316 HA :: 4.871 HB :: 1.912 HG11 :: 0.805 HG12 :: 0.805 HG13 :: 0.805 HG21 :: 0.868 HG22 :: 0.868 HG23 :: 0.868 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.I20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.62 C 0.37 C Shift Assignments>> CA :: 59.916 CG1 :: 26.909 CG2 :: 17.516 CD1 :: 13.383 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.106 HA :: 4.447 HB :: 1.746 HG12 :: 1.004 HG13 :: 1.344 HG21 :: 0.810 HG22 :: 0.810 HG23 :: 0.810 HD11 :: 0.739 HD12 :: 0.739 HD13 :: 0.739 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.55 C 0.44 C Shift Assignments>> CA :: 54.829 CB :: 31.831 CG :: 28.245 CD :: 43.597 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.404 HA :: 5.090 HB2 :: 1.756 HB3 :: 1.542 HG2 :: 1.393 HG3 :: 1.393 HD2 :: 3.111 HD3 :: 3.111 HE :: 7.200 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.57 C 0.42 C Shift Assignments>> CA :: 61.322 CB :: 34.183 CG1 :: 20.968 CG2 :: 20.511 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.055 HA :: 4.393 HB :: 1.939 HG11 :: 0.899 HG12 :: 0.899 HG13 :: 0.899 HG21 :: 0.879 HG22 :: 0.879 HG23 :: 0.879 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 55.222 CB :: 47.008 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.954 HA :: 5.472 HB2 :: 3.052 HB3 :: 2.871 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 59.831 CB :: 65.145 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.286 HA :: 4.301 HB2 :: 3.890 HB3 :: 3.854 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) ########################################################################### Overall Results: #Consistent: 23 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 23 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 23 #Suspicious: 0 C Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 189 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0