Assignment Validation Software (AVS)
(c) Hunter Moseley and Gaetano Montelione, 2004


1.F1	Overall: Consistent 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Indeterminable




1.I2	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 82.0(A)	
	Ave N Shift Values>> 	N :: 121.46(4.28)



1.H3	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 62.5(A)	
	Ave N Shift Values>> 	N :: 119.69(4) 	ND1 :: 195.02(18.51) 	NE2 :: 182.41(14.4)



1.H4	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 71.5(A)	
	Ave N Shift Values>> 	N :: 119.69(4) 	ND1 :: 195.02(18.51) 	NE2 :: 182.41(14.4)



1.I5	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 51.3(A)	
	Ave N Shift Values>> 	N :: 121.46(4.28)



1.F6	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 67.4(A)	
	Ave N Shift Values>> 	N :: 120.45(4.18)



1.R7	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 41.5(A)	
	Ave N Shift Values>> 	N :: 120.8(3.68) 	NE :: 84.63(1.68) 	NH1 :: 73.82(4.62) 	NH2 :: 73.26(3.32)



1.G8	Overall: Suspicious 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Suspicious


	N Shift Assignments>> 	N :: 47.1(S)	
	Ave N Shift Values>> 	N :: 109.67(3.87)



1.I9	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 51.8(A)	
	Ave N Shift Values>> 	N :: 121.46(4.28)



1.V10	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 44.2(A)	
	Ave N Shift Values>> 	N :: 121.14(4.54)



1.H11	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 61.5(A)	
	Ave N Shift Values>> 	N :: 119.69(4) 	ND1 :: 195.02(18.51) 	NE2 :: 182.41(14.4)



1.A12	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 51.4(A)	
	Ave N Shift Values>> 	N :: 123.23(3.54)



1.G13	Overall: Suspicious 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Suspicious


	N Shift Assignments>> 	N :: 54.6(S)	
	Ave N Shift Values>> 	N :: 109.67(3.87)



1.R14	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 50.3(A)	
	Ave N Shift Values>> 	N :: 120.8(3.68) 	NE :: 84.63(1.68) 	NH1 :: 73.82(4.62) 	NH2 :: 73.26(3.32)



1.S15	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 65.6(A)	
	Ave N Shift Values>> 	N :: 116.28(3.52)



1.I16	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 36.5(A)	
	Ave N Shift Values>> 	N :: 121.46(4.28)



1.G17	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 41.8(A)	
	Ave N Shift Values>> 	N :: 109.67(3.87)



1.R18	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 57.8(A)	
	Ave N Shift Values>> 	N :: 120.8(3.68) 	NE :: 84.63(1.68) 	NH1 :: 73.82(4.62) 	NH2 :: 73.26(3.32)



1.F19	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 58.6(A)	
	Ave N Shift Values>> 	N :: 120.45(4.18)



1.L20	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 50.0(A)	
	Ave N Shift Values>> 	N :: 121.86(3.9)



1.T21	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 41.1(A)	
	Ave N Shift Values>> 	N :: 115.42(4.75)



1.G22	Overall: Anomalous 	Typing: Indeterminable 	SRO: Consistent 	C Shifts: Indeterminable 	H Shifts: Indeterminable 	N Shifts: Anomalous


	N Shift Assignments>> 	N :: 39.0(A)	
	Ave N Shift Values>> 	N :: 109.67(3.87)



1.NH223 Overall Status: Residue type NH2 not supported.





###########################################################################

Overall Results:

	      #Consistent:   1      #Clerical:   0      #Suspicious:   2      #Anomalous:  19      #Mistyped:   0      #Indeterminable:   0


Typing Results:

	      #Consistent:   0      #Suspicious:   0      #Mistyped:   0      #Indeterminable:  22


Shift Relative Order (SRO) Results:

	      #Consistent:  22      #Suspicious:   0


C Shift Results:

	      #Consistent:   0      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


H Shift Results:

	      #Consistent:   0      #Duplicate:   0      #Unknown:   0      #Suspicious:   0      #Anomalous:   0


N Shift Results:

	      #Consistent:   0      #Duplicate:   0      #Unknown:   0      #Suspicious:   2      #Anomalous:  19



Error Summary:

1.I2	N = 82.0(A),	 Expected = 121.46, Std = 4.2800, ChiSquare = 2.9814e-20
1.H3	N = 62.5(A),	 Expected = 119.69, Std = 4.0000, ChiSquare = 2.2681e-46
1.H4	N = 71.5(A),	 Expected = 119.69, Std = 4.0000, ChiSquare = 1.9992e-33
1.I5	N = 51.3(A),	 Expected = 121.46, Std = 4.2800, ChiSquare = 2.1628e-60
1.F6	N = 67.4(A),	 Expected = 120.45, Std = 4.1800, ChiSquare = 6.6006e-37
1.R7	N = 41.5(A),	 Expected = 120.80, Std = 3.6800, ChiSquare = 0.0000e+00
1.G8	N = 47.1(S),	 Expected = 109.67, Std = 3.8700, ChiSquare = 8.4864e-59
1.I9	N = 51.8(A),	 Expected = 121.46, Std = 4.2800, ChiSquare = 1.4683e-59
1.V10	N = 44.2(A),	 Expected = 121.14, Std = 4.5400, ChiSquare = 2.0206e-64
1.H11	N = 61.5(A),	 Expected = 119.69, Std = 4.0000, ChiSquare = 6.0577e-48
1.A12	N = 51.4(A),	 Expected = 123.23, Std = 3.5400, ChiSquare = 0.0000e+00
1.G13	N = 54.6(S),	 Expected = 109.67, Std = 3.8700, ChiSquare = 5.9704e-46
1.R14	N = 50.3(A),	 Expected = 120.80, Std = 3.6800, ChiSquare = 8.3628e-82
1.S15	N = 65.6(A),	 Expected = 116.28, Std = 3.5200, ChiSquare = 5.3473e-47
1.I16	N = 36.5(A),	 Expected = 121.46, Std = 4.2800, ChiSquare = 1.0918e-87
1.G17	N = 41.8(A),	 Expected = 109.67, Std = 3.8700, ChiSquare = 7.4159e-69
1.R18	N = 57.8(A),	 Expected = 120.80, Std = 3.6800, ChiSquare = 1.0606e-65
1.F19	N = 58.6(A),	 Expected = 120.45, Std = 4.1800, ChiSquare = 1.5396e-49
1.L20	N = 50.0(A),	 Expected = 121.86, Std = 3.9000, ChiSquare = 8.1816e-76
1.T21	N = 41.1(A),	 Expected = 115.42, Std = 4.7500, ChiSquare = 3.5202e-55
1.G22	N = 39.0(A),	 Expected = 109.67, Std = 3.8700, ChiSquare = 1.6922e-74