FMO DATABASE

FMODB ID: QN8MY

Calculation Name: 1JEY-A-Xray372

Preferred Name: DNA-PK/Ku70/Ku85

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1JEY

Chain ID: A

ChEMBL ID: CHEMBL4106136

UniProt ID: P13010

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8898733.35609
FMO2-HF: Nuclear repulsion	8700415.289002
FMO2-HF: Total energy	-198318.067088
FMO2-MP2: Total energy	-198895.93053

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLY)

Summations of interaction energy for fragment #1(A:34:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.789	-2.391	0.99	-2.233	-3.156	-0.017

Interaction energy analysis for fragmet #1(A:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.031

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	36	ASP	-1	-0.807	-0.907	3.810	-3.839	-2.452	-0.013	-0.557	-0.818	-0.002
4	A	37	SER	0	-0.033	-0.086	6.029	0.556	0.556	0.000	0.000	0.000	0.000
5	A	38	LEU	0	-0.047	-0.020	9.011	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	39	ILE	0	0.025	0.017	12.611	0.065	0.065	0.000	0.000	0.000	0.000
7	A	40	PHE	0	-0.019	-0.019	15.667	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.006	-0.005	18.991	0.027	0.027	0.000	0.000	0.000	0.000
9	A	42	VAL	0	0.001	-0.011	21.767	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	43	ASP	-1	-0.755	-0.878	25.297	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.021	0.008	28.600	0.001	0.001	0.000	0.000	0.000	0.000
12	A	45	SER	0	0.015	-0.011	31.336	0.010	0.010	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.932	0.956	34.179	0.041	0.041	0.000	0.000	0.000	0.000
14	A	47	ALA	0	0.033	0.020	36.106	0.001	0.001	0.000	0.000	0.000	0.000
15	A	48	MET	0	-0.051	0.005	29.105	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.056	-0.040	32.679	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	50	GLU	-1	-0.864	-0.942	36.298	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	51	SER	0	0.017	-0.004	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.013	-0.001	36.565	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	53	SER	0	-0.106	-0.049	41.406	0.002	0.002	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.906	-0.958	39.922	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.967	-0.967	42.130	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.875	-0.950	35.171	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.056	-0.034	32.423	0.004	0.004	0.000	0.000	0.000	0.000
25	A	58	THR	0	0.027	0.015	34.619	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	59	PRO	0	0.037	0.025	31.644	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.017	0.014	29.305	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.790	-0.890	29.481	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	62	MET	0	-0.028	0.000	29.651	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	63	SER	0	-0.002	-0.024	25.918	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	64	ILE	0	-0.005	0.011	25.108	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.052	-0.048	25.365	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	66	CYS	0	-0.011	0.007	22.458	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	67	ILE	0	-0.022	0.002	20.050	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	68	GLN	0	0.037	0.011	20.708	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.030	-0.005	21.576	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	70	VAL	0	0.004	0.014	16.262	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.005	-0.028	17.274	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	72	ILE	0	0.020	-0.001	17.815	0.000	0.000	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.014	-0.001	18.377	0.013	0.013	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.782	0.884	11.220	0.703	0.703	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.011	0.013	14.597	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	ILE	0	-0.071	-0.027	17.003	0.017	0.017	0.000	0.000	0.000	0.000
44	A	77	SER	0	-0.096	-0.056	15.072	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	78	SER	0	-0.083	-0.039	13.160	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.836	-0.911	10.401	-0.868	-0.868	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.842	0.905	3.000	-0.174	0.130	0.081	-0.124	-0.261	0.001
48	A	81	ASP	-1	-0.824	-0.907	7.257	-1.705	-1.705	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.058	-0.014	8.170	0.313	0.313	0.000	0.000	0.000	0.000
50	A	83	LEU	0	-0.010	-0.011	10.600	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.033	0.013	13.951	0.070	0.070	0.000	0.000	0.000	0.000
52	A	85	VAL	0	-0.030	-0.006	16.481	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.013	0.002	19.541	0.024	0.024	0.000	0.000	0.000	0.000
54	A	87	PHE	0	0.035	0.022	22.220	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	88	TYR	0	0.044	0.021	25.527	0.005	0.005	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.052	0.036	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.077	-0.043	29.892	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.930	-0.952	32.327	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.905	0.963	32.000	0.004	0.004	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.969	-0.962	29.444	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.954	0.962	25.179	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	95	ASN	0	0.003	-0.014	23.674	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	96	SER	0	0.041	0.020	21.646	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.014	0.003	24.141	0.004	0.004	0.000	0.000	0.000	0.000
65	A	98	ASN	0	-0.046	-0.015	26.480	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	99	PHE	0	0.007	0.010	25.503	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	100	LYS	1	1.000	0.986	29.055	0.011	0.011	0.000	0.000	0.000	0.000
68	A	101	ASN	0	-0.023	-0.013	30.576	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	102	ILE	0	0.030	0.024	24.598	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	103	TYR	0	0.016	-0.004	26.176	0.014	0.014	0.000	0.000	0.000	0.000
71	A	104	VAL	0	-0.006	-0.007	20.349	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.041	-0.001	23.080	0.014	0.014	0.000	0.000	0.000	0.000
73	A	106	GLN	0	-0.064	-0.045	19.096	0.000	0.000	0.000	0.000	0.000	0.000
74	A	107	GLU	-1	-0.861	-0.923	16.973	0.091	0.091	0.000	0.000	0.000	0.000
75	A	108	LEU	0	-0.027	-0.004	10.908	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.867	-0.927	12.867	0.315	0.315	0.000	0.000	0.000	0.000
77	A	110	ASN	0	-0.065	-0.035	10.519	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	111	PRO	0	0.011	0.023	13.176	0.027	0.027	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.036	-0.001	16.249	0.027	0.027	0.000	0.000	0.000	0.000
80	A	113	ALA	0	0.028	0.014	19.138	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	114	LYS	1	1.013	0.996	22.835	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	115	ARG	1	0.880	0.943	16.644	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	116	ILE	0	0.037	0.020	20.516	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	117	LEU	0	0.012	-0.001	23.135	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.890	-0.954	24.391	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	119	LEU	0	-0.014	-0.009	21.387	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.871	-0.933	25.996	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	121	GLN	0	-0.058	-0.015	28.767	0.004	0.004	0.000	0.000	0.000	0.000
89	A	122	PHE	0	-0.015	-0.014	27.173	0.004	0.004	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.901	0.973	27.823	0.074	0.074	0.000	0.000	0.000	0.000
91	A	124	GLY	0	0.027	0.018	31.799	0.007	0.007	0.000	0.000	0.000	0.000
92	A	125	GLN	0	-0.004	-0.009	35.210	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.005	-0.015	37.550	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.037	0.021	33.837	0.003	0.003	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.007	0.005	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.901	0.954	35.577	0.023	0.023	0.000	0.000	0.000	0.000
97	A	130	ARG	1	0.931	0.961	34.343	0.028	0.028	0.000	0.000	0.000	0.000
98	A	131	PHE	0	0.003	0.002	28.440	0.003	0.003	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.024	-0.019	33.165	0.005	0.005	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.847	-0.916	35.933	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	134	MET	0	-0.100	-0.033	30.403	0.004	0.004	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.092	-0.059	28.200	0.003	0.003	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.100	0.064	33.200	0.000	0.000	0.000	0.000	0.000	0.000
104	A	137	HIS	0	-0.054	-0.056	33.920	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.042	-0.013	34.956	0.003	0.003	0.000	0.000	0.000	0.000
106	A	139	SER	0	-0.044	-0.012	34.674	0.004	0.004	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.864	-0.950	35.090	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	141	TYR	0	0.001	-0.004	30.228	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	142	SER	0	0.018	0.001	30.089	0.000	0.000	0.000	0.000	0.000	0.000
110	A	143	LEU	0	0.072	0.021	25.945	0.001	0.001	0.000	0.000	0.000	0.000
111	A	144	SER	0	0.005	0.011	25.647	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	145	GLU	-1	-0.914	-0.957	25.051	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	146	VAL	0	0.023	0.005	23.473	0.004	0.004	0.000	0.000	0.000	0.000
114	A	147	LEU	0	-0.006	-0.011	20.991	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	148	TRP	0	-0.040	-0.021	20.216	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	149	VAL	0	0.004	0.010	20.280	0.009	0.009	0.000	0.000	0.000	0.000
117	A	150	CYS	0	-0.034	-0.011	17.753	0.008	0.008	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.015	-0.009	15.881	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	152	ASN	0	-0.012	-0.014	15.336	0.017	0.017	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.037	0.029	15.422	0.032	0.032	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.053	-0.038	10.651	0.012	0.012	0.000	0.000	0.000	0.000
122	A	155	SER	0	-0.046	-0.030	11.238	0.081	0.081	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.880	-0.926	13.544	0.202	0.202	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.064	-0.026	8.381	0.094	0.094	0.000	0.000	0.000	0.000
125	A	158	GLN	0	0.073	0.028	10.766	0.090	0.090	0.000	0.000	0.000	0.000
126	A	159	PHE	0	-0.081	-0.043	6.537	0.312	0.312	0.000	0.000	0.000	0.000
127	A	160	LYS	1	0.961	0.979	4.011	-2.174	-1.972	0.003	-0.060	-0.145	0.000
128	A	161	MET	0	0.014	0.081	3.530	2.569	2.987	0.049	-0.200	-0.267	0.000
129	A	162	SER	0	-0.087	-0.028	2.481	-5.356	-3.379	0.870	-1.262	-1.585	-0.016
130	A	163	HIS	0	-0.031	-0.020	4.112	1.008	1.118	0.000	-0.030	-0.080	0.000
131	A	164	LYS	1	0.973	1.011	7.469	0.418	0.418	0.000	0.000	0.000	0.000
132	A	165	ARG	1	0.862	0.918	10.034	0.627	0.627	0.000	0.000	0.000	0.000
133	A	166	ILE	0	0.034	0.021	13.032	0.025	0.025	0.000	0.000	0.000	0.000
134	A	167	MET	0	-0.027	0.003	16.453	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.000	0.000	18.945	0.021	0.021	0.000	0.000	0.000	0.000
136	A	169	PHE	0	0.008	-0.001	20.840	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	170	THR	0	-0.002	-0.028	25.406	0.012	0.012	0.000	0.000	0.000	0.000
138	A	171	ASN	0	0.008	0.006	28.848	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	172	GLU	-1	-0.864	-0.923	31.523	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.804	-0.895	31.500	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.038	-0.041	33.169	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	175	PRO	0	0.040	0.025	30.359	0.006	0.006	0.000	0.000	0.000	0.000
143	A	176	HIS	0	-0.001	-0.008	31.673	0.002	0.002	0.000	0.000	0.000	0.000
144	A	177	GLY	0	0.017	0.025	35.305	0.002	0.002	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.011	-0.009	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.844	-0.937	37.037	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	180	SER	0	0.048	0.017	36.550	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	181	ALA	0	0.026	0.034	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.886	0.962	33.122	0.041	0.041	0.000	0.000	0.000	0.000
150	A	183	ALA	0	0.019	0.010	31.808	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	184	SER	0	-0.069	-0.057	31.454	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.939	0.962	29.868	0.036	0.036	0.000	0.000	0.000	0.000
153	A	186	ALA	0	0.020	0.007	27.419	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	187	ARG	1	0.985	1.002	26.415	0.073	0.073	0.000	0.000	0.000	0.000
155	A	188	THR	0	-0.003	0.007	26.376	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.901	0.971	20.203	0.081	0.081	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.018	0.002	22.297	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	191	GLY	0	-0.048	-0.050	21.680	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.853	-0.932	21.064	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.055	-0.026	17.422	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.907	0.974	16.958	0.151	0.151	0.000	0.000	0.000	0.000
162	A	195	ASP	-1	-0.932	-0.953	17.650	-0.187	-0.187	0.000	0.000	0.000	0.000
163	A	196	THR	0	-0.063	-0.029	14.973	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	197	GLY	0	-0.064	-0.019	12.909	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	198	ILE	0	-0.089	-0.044	12.267	-0.106	-0.106	0.000	0.000	0.000	0.000
166	A	199	PHE	0	-0.026	-0.015	11.802	0.022	0.022	0.000	0.000	0.000	0.000
167	A	200	LEU	0	0.039	0.026	15.498	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	201	ASP	-1	-0.843	-0.927	16.908	-0.396	-0.396	0.000	0.000	0.000	0.000
169	A	202	LEU	0	0.000	-0.005	19.871	0.010	0.010	0.000	0.000	0.000	0.000
170	A	203	MET	0	-0.076	-0.033	20.388	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	204	HIS	0	0.008	0.013	24.731	0.006	0.006	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.023	-0.026	28.092	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.969	0.976	30.862	0.079	0.079	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.908	0.944	34.591	0.078	0.078	0.000	0.000	0.000	0.000
175	A	208	PRO	0	-0.010	0.014	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	209	GLY	0	-0.040	-0.025	40.673	0.001	0.001	0.000	0.000	0.000	0.000
177	A	210	GLY	0	-0.006	0.006	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.043	-0.016	29.778	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.799	-0.876	34.291	-0.096	-0.096	0.000	0.000	0.000	0.000
180	A	213	ILE	0	0.003	-0.020	28.179	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.175	-0.125	31.512	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.001	0.017	33.811	0.003	0.003	0.000	0.000	0.000	0.000
183	A	216	PHE	0	-0.035	-0.020	28.962	0.003	0.003	0.000	0.000	0.000	0.000
184	A	217	TYR	0	0.088	0.016	26.062	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.975	1.002	26.974	0.098	0.098	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.967	-0.968	27.566	-0.120	-0.120	0.000	0.000	0.000	0.000
187	A	220	ILE	0	-0.074	-0.045	23.576	0.002	0.002	0.000	0.000	0.000	0.000
188	A	221	ILE	0	-0.032	-0.005	22.130	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	222	SER	0	-0.043	-0.016	18.256	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	231	VAL	0	-0.031	-0.030	28.035	0.001	0.001	0.000	0.000	0.000	0.000
191	A	232	HIS	0	-0.055	-0.029	25.380	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	233	PHE	0	-0.010	-0.003	22.156	0.001	0.001	0.000	0.000	0.000	0.000
193	A	234	GLU	-1	-0.855	-0.928	27.592	-0.115	-0.115	0.000	0.000	0.000	0.000
194	A	235	GLU	-1	-0.846	-0.907	29.501	-0.106	-0.106	0.000	0.000	0.000	0.000
195	A	236	SER	0	-0.024	-0.026	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	237	SER	0	0.032	0.006	30.890	0.004	0.004	0.000	0.000	0.000	0.000
197	A	238	LYS	1	1.027	1.031	32.610	0.101	0.101	0.000	0.000	0.000	0.000
198	A	239	LEU	0	0.037	0.017	27.778	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	240	GLU	-1	-0.932	-0.977	28.487	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.850	-0.925	27.918	-0.137	-0.137	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.011	-0.003	25.458	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	243	LEU	0	0.025	0.008	22.973	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.870	0.932	22.904	0.120	0.120	0.000	0.000	0.000	0.000
204	A	245	LYS	1	0.835	0.912	22.469	0.127	0.127	0.000	0.000	0.000	0.000
205	A	246	VAL	0	0.033	0.004	19.373	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	247	ARG	1	0.929	0.964	18.714	0.149	0.149	0.000	0.000	0.000	0.000
207	A	248	ALA	0	-0.098	-0.038	17.969	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	249	LYS	1	0.831	0.908	16.084	0.290	0.290	0.000	0.000	0.000	0.000
209	A	250	GLU	-1	-0.885	-0.928	14.841	-0.417	-0.417	0.000	0.000	0.000	0.000
210	A	251	THR	0	0.000	0.001	10.832	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	252	ARG	1	0.918	0.978	9.190	1.128	1.128	0.000	0.000	0.000	0.000
212	A	253	LYS	1	0.971	0.982	10.876	0.431	0.431	0.000	0.000	0.000	0.000
213	A	254	ARG	1	0.996	0.989	6.139	0.603	0.603	0.000	0.000	0.000	0.000
214	A	255	ALA	0	-0.029	-0.001	10.718	0.089	0.089	0.000	0.000	0.000	0.000
215	A	256	LEU	0	-0.028	-0.015	12.112	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	257	SER	0	-0.037	-0.040	14.727	0.050	0.050	0.000	0.000	0.000	0.000
217	A	258	ARG	1	0.996	1.010	10.774	0.382	0.382	0.000	0.000	0.000	0.000
218	A	259	LEU	0	-0.033	-0.009	16.726	0.029	0.029	0.000	0.000	0.000	0.000
219	A	260	LYS	1	0.972	0.986	20.405	0.063	0.063	0.000	0.000	0.000	0.000
220	A	261	LEU	0	0.011	0.013	23.566	0.007	0.007	0.000	0.000	0.000	0.000
221	A	262	LYS	1	0.915	0.946	26.262	0.062	0.062	0.000	0.000	0.000	0.000
222	A	263	LEU	0	0.031	0.014	29.478	0.003	0.003	0.000	0.000	0.000	0.000
223	A	264	ASN	0	0.047	0.029	32.543	0.002	0.002	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.932	0.945	32.254	0.031	0.031	0.000	0.000	0.000	0.000
225	A	266	ASP	-1	-0.869	-0.920	32.095	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	267	ILE	0	-0.039	-0.012	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	268	VAL	0	-0.015	-0.025	25.616	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	ILE	0	0.061	0.046	24.894	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	270	SER	0	-0.048	-0.045	19.867	0.012	0.012	0.000	0.000	0.000	0.000
230	A	271	VAL	0	-0.010	-0.004	20.592	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	272	GLY	0	0.001	-0.008	17.045	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	273	ILE	0	-0.024	-0.005	17.227	0.016	0.016	0.000	0.000	0.000	0.000
233	A	274	TYR	0	0.026	0.001	13.678	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	275	ASN	0	0.004	-0.016	16.162	0.004	0.004	0.000	0.000	0.000	0.000
235	A	276	LEU	0	0.029	0.023	17.960	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	277	VAL	0	0.021	0.025	20.026	0.006	0.006	0.000	0.000	0.000	0.000
237	A	278	GLN	0	0.040	0.008	17.509	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	279	LYS	1	0.923	0.962	20.510	0.064	0.064	0.000	0.000	0.000	0.000
239	A	280	ALA	0	0.065	0.046	20.229	0.006	0.006	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.040	-0.029	20.503	0.016	0.016	0.000	0.000	0.000	0.000
241	A	282	LYS	1	1.001	1.005	21.058	0.002	0.002	0.000	0.000	0.000	0.000
242	A	283	PRO	0	0.019	0.017	18.581	0.009	0.009	0.000	0.000	0.000	0.000
243	A	284	PRO	0	-0.042	-0.016	18.645	0.006	0.006	0.000	0.000	0.000	0.000
244	A	285	PRO	0	0.021	-0.004	20.771	0.007	0.007	0.000	0.000	0.000	0.000
245	A	286	ILE	0	0.027	0.008	17.615	0.009	0.009	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.909	0.959	21.848	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	288	LEU	0	0.036	0.027	21.963	0.016	0.016	0.000	0.000	0.000	0.000
248	A	289	TYR	0	0.021	0.016	24.969	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	290	ARG	1	0.984	0.972	27.440	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.947	-0.979	30.393	0.083	0.083	0.000	0.000	0.000	0.000
251	A	292	THR	0	0.015	0.013	26.422	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.063	-0.022	25.448	0.002	0.002	0.000	0.000	0.000	0.000
253	A	294	GLU	-1	-0.893	-0.935	21.517	0.206	0.206	0.000	0.000	0.000	0.000
254	A	295	PRO	0	-0.023	-0.024	18.466	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	296	VAL	0	0.049	0.042	21.053	0.012	0.012	0.000	0.000	0.000	0.000
256	A	297	LYS	1	0.925	0.970	17.683	-0.248	-0.248	0.000	0.000	0.000	0.000
257	A	298	THR	0	-0.004	-0.028	21.317	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	299	LYS	1	0.905	0.951	22.613	-0.170	-0.170	0.000	0.000	0.000	0.000
259	A	300	THR	0	0.047	0.024	24.865	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	301	ARG	1	0.937	0.970	27.048	-0.111	-0.111	0.000	0.000	0.000	0.000
261	A	302	THR	0	0.044	0.021	29.600	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	303	PHE	0	0.017	0.003	32.650	0.003	0.003	0.000	0.000	0.000	0.000
263	A	304	ASN	0	0.044	0.057	36.001	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	305	THR	0	0.024	0.004	39.537	0.001	0.001	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.036	-0.032	41.688	0.000	0.000	0.000	0.000	0.000	0.000
266	A	307	THR	0	0.027	0.004	41.796	0.001	0.001	0.000	0.000	0.000	0.000
267	A	308	GLY	0	0.056	0.040	39.745	0.001	0.001	0.000	0.000	0.000	0.000
268	A	309	GLY	0	-0.036	-0.013	38.054	0.005	0.005	0.000	0.000	0.000	0.000
269	A	310	LEU	0	-0.048	-0.037	30.467	0.000	0.000	0.000	0.000	0.000	0.000
270	A	311	LEU	0	-0.010	-0.012	33.806	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	312	LEU	0	-0.013	0.017	31.250	0.006	0.006	0.000	0.000	0.000	0.000
272	A	313	PRO	0	-0.048	-0.033	28.880	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	314	SER	0	0.022	-0.001	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	315	ASP	-1	-0.864	-0.922	34.373	0.054	0.054	0.000	0.000	0.000	0.000
275	A	316	THR	0	-0.079	-0.037	33.498	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	317	LYS	1	0.941	0.971	35.841	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	318	ARG	1	0.852	0.931	31.005	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	319	SER	0	0.010	0.003	37.272	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	320	GLN	0	0.053	0.048	37.920	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	321	ILE	0	-0.003	0.003	41.698	0.000	0.000	0.000	0.000	0.000	0.000
281	A	322	TYR	0	-0.005	-0.022	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	323	GLY	0	0.004	0.005	47.543	0.000	0.000	0.000	0.000	0.000	0.000
283	A	324	SER	0	0.017	0.007	50.904	0.000	0.000	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.945	0.971	49.337	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	326	GLN	0	0.032	0.015	44.821	0.000	0.000	0.000	0.000	0.000	0.000
286	A	327	ILE	0	-0.016	-0.001	42.780	0.000	0.000	0.000	0.000	0.000	0.000
287	A	328	ILE	0	-0.050	-0.034	40.916	0.001	0.001	0.000	0.000	0.000	0.000
288	A	329	LEU	0	0.019	0.016	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	330	GLU	-1	-0.780	-0.893	35.785	0.035	0.035	0.000	0.000	0.000	0.000
290	A	331	LYS	1	0.949	0.961	26.353	-0.061	-0.061	0.000	0.000	0.000	0.000
291	A	332	GLU	-1	-0.926	-0.961	31.388	0.035	0.035	0.000	0.000	0.000	0.000
292	A	333	GLU	-1	-0.808	-0.909	32.455	0.014	0.014	0.000	0.000	0.000	0.000
293	A	334	THR	0	-0.107	-0.069	32.561	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	335	GLU	-1	-0.998	-1.008	27.784	0.018	0.018	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.860	-0.934	30.938	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	337	LEU	0	-0.017	0.010	33.067	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.892	0.938	28.822	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	339	ARG	1	0.870	0.941	30.159	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	340	PHE	0	0.023	0.013	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	341	ASP	-1	-0.835	-0.874	29.656	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	342	ASP	-1	-0.955	-0.979	26.597	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	343	PRO	0	-0.065	-0.060	22.410	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	344	GLY	0	-0.057	-0.031	23.884	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.002	0.008	24.218	0.003	0.003	0.000	0.000	0.000	0.000
305	A	346	MET	0	-0.036	-0.008	27.133	0.000	0.000	0.000	0.000	0.000	0.000
306	A	347	LEU	0	0.040	0.015	30.708	0.001	0.001	0.000	0.000	0.000	0.000
307	A	348	MET	0	-0.086	-0.037	32.869	0.005	0.005	0.000	0.000	0.000	0.000
308	A	349	GLY	0	0.025	0.010	35.719	0.004	0.004	0.000	0.000	0.000	0.000
309	A	350	PHE	0	-0.005	-0.001	34.340	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	351	LYS	1	0.924	0.968	37.640	0.058	0.058	0.000	0.000	0.000	0.000
311	A	352	PRO	0	0.058	0.026	38.480	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	353	LEU	0	0.074	0.029	35.625	0.002	0.002	0.000	0.000	0.000	0.000
313	A	354	VAL	0	0.039	0.026	39.016	0.000	0.000	0.000	0.000	0.000	0.000
314	A	355	LEU	0	-0.093	-0.044	41.462	0.003	0.003	0.000	0.000	0.000	0.000
315	A	356	LEU	0	-0.070	-0.024	35.181	0.002	0.002	0.000	0.000	0.000	0.000
316	A	357	LYS	1	0.950	0.973	38.910	0.045	0.045	0.000	0.000	0.000	0.000
317	A	358	LYS	1	1.047	1.015	37.186	0.064	0.064	0.000	0.000	0.000	0.000
318	A	359	HIS	0	0.012	0.001	37.026	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	360	HIS	0	-0.049	-0.036	37.307	0.005	0.005	0.000	0.000	0.000	0.000
320	A	361	TYR	0	0.047	0.032	28.436	0.002	0.002	0.000	0.000	0.000	0.000
321	A	362	LEU	0	0.025	0.022	31.141	0.003	0.003	0.000	0.000	0.000	0.000
322	A	363	ARG	1	0.895	0.932	23.274	0.099	0.099	0.000	0.000	0.000	0.000
323	A	364	PRO	0	-0.059	-0.016	24.464	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	365	SER	0	0.030	0.017	25.459	0.004	0.004	0.000	0.000	0.000	0.000
325	A	366	LEU	0	-0.054	-0.016	20.331	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	367	PHE	0	0.000	0.006	19.919	0.008	0.008	0.000	0.000	0.000	0.000
327	A	368	VAL	0	-0.001	-0.004	20.517	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	369	TYR	0	0.027	0.018	18.894	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	370	PRO	0	0.005	0.018	20.161	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	371	GLU	-1	-0.885	-0.948	14.643	-0.416	-0.416	0.000	0.000	0.000	0.000
331	A	372	GLU	-1	-0.742	-0.855	18.717	-0.164	-0.164	0.000	0.000	0.000	0.000
332	A	373	SER	0	-0.059	-0.025	15.113	0.022	0.022	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.093	-0.034	15.646	0.016	0.016	0.000	0.000	0.000	0.000
334	A	375	VAL	0	0.000	0.007	18.974	0.020	0.020	0.000	0.000	0.000	0.000
335	A	376	ILE	0	0.075	0.071	22.552	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.011	-0.001	24.081	0.014	0.014	0.000	0.000	0.000	0.000
337	A	378	SER	0	-0.047	-0.076	23.084	0.012	0.012	0.000	0.000	0.000	0.000
338	A	379	SER	0	0.006	-0.025	23.020	0.000	0.000	0.000	0.000	0.000	0.000
339	A	380	THR	0	0.023	0.031	25.250	0.001	0.001	0.000	0.000	0.000	0.000
340	A	381	LEU	0	0.023	0.011	28.790	0.006	0.006	0.000	0.000	0.000	0.000
341	A	382	PHE	0	-0.012	-0.004	24.726	0.004	0.004	0.000	0.000	0.000	0.000
342	A	383	SER	0	0.020	-0.010	27.612	0.002	0.002	0.000	0.000	0.000	0.000
343	A	384	ALA	0	0.006	0.019	29.467	0.005	0.005	0.000	0.000	0.000	0.000
344	A	385	LEU	0	-0.032	-0.021	30.136	0.007	0.007	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.005	0.002	28.085	0.005	0.005	0.000	0.000	0.000	0.000
346	A	387	ILE	0	0.034	0.016	31.471	0.004	0.004	0.000	0.000	0.000	0.000
347	A	388	LYS	1	0.847	0.902	34.345	0.080	0.080	0.000	0.000	0.000	0.000
348	A	389	CYS	0	-0.106	-0.048	33.645	0.006	0.006	0.000	0.000	0.000	0.000
349	A	390	LEU	0	0.028	0.009	32.317	0.004	0.004	0.000	0.000	0.000	0.000
350	A	391	GLU	-1	-0.828	-0.895	36.224	-0.074	-0.074	0.000	0.000	0.000	0.000
351	A	392	LYS	1	0.883	0.941	39.230	0.068	0.068	0.000	0.000	0.000	0.000
352	A	393	GLU	-1	-0.900	-0.929	38.516	-0.065	-0.065	0.000	0.000	0.000	0.000
353	A	394	VAL	0	-0.043	-0.025	36.856	0.004	0.004	0.000	0.000	0.000	0.000
354	A	395	ALA	0	0.018	0.001	34.177	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	396	ALA	0	0.030	0.020	31.488	0.006	0.006	0.000	0.000	0.000	0.000
356	A	397	LEU	0	-0.057	-0.015	32.239	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	398	CYS	0	-0.002	-0.005	29.872	0.000	0.000	0.000	0.000	0.000	0.000
358	A	399	ARG	1	0.863	0.921	31.499	0.045	0.045	0.000	0.000	0.000	0.000
359	A	400	TYR	0	-0.007	-0.019	21.530	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	401	THR	0	0.048	0.028	25.430	0.005	0.005	0.000	0.000	0.000	0.000
361	A	402	PRO	0	0.002	-0.001	21.571	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	403	ARG	1	0.985	0.992	20.225	0.004	0.004	0.000	0.000	0.000	0.000
363	A	404	ARG	1	0.971	0.962	21.953	0.013	0.013	0.000	0.000	0.000	0.000
364	A	405	ASN	0	-0.010	0.002	24.433	0.000	0.000	0.000	0.000	0.000	0.000
365	A	406	ILE	0	-0.029	-0.002	24.772	0.003	0.003	0.000	0.000	0.000	0.000
366	A	407	PRO	0	0.049	0.026	27.789	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	408	PRO	0	-0.010	0.009	29.498	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	409	TYR	0	0.006	-0.013	29.262	0.002	0.002	0.000	0.000	0.000	0.000
369	A	410	PHE	0	-0.033	-0.005	30.607	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	411	VAL	0	-0.009	-0.009	27.766	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	412	ALA	0	-0.001	-0.013	30.944	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	LEU	0	-0.025	-0.011	26.954	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	414	VAL	0	0.002	-0.023	29.879	0.005	0.005	0.000	0.000	0.000	0.000
374	A	415	PRO	0	-0.001	0.024	29.833	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	416	GLN	0	-0.057	-0.040	25.365	0.013	0.013	0.000	0.000	0.000	0.000
376	A	417	GLU	-1	-0.905	-0.958	28.831	-0.120	-0.120	0.000	0.000	0.000	0.000
377	A	418	GLU	-1	-0.926	-0.970	26.630	-0.188	-0.188	0.000	0.000	0.000	0.000
378	A	419	GLU	-1	-0.935	-0.959	28.399	-0.113	-0.113	0.000	0.000	0.000	0.000
379	A	420	LEU	0	-0.029	-0.012	27.162	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	421	ASP	-1	-0.787	-0.899	29.900	-0.138	-0.138	0.000	0.000	0.000	0.000
381	A	422	ASP	-1	-0.921	-0.986	31.941	-0.114	-0.114	0.000	0.000	0.000	0.000
382	A	423	GLN	0	0.020	0.028	29.765	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	424	LYS	1	0.913	0.958	29.061	0.117	0.117	0.000	0.000	0.000	0.000
384	A	425	ILE	0	-0.009	-0.001	24.652	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	426	GLN	0	-0.074	-0.057	22.430	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	427	VAL	0	-0.023	0.003	24.592	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	428	THR	0	-0.013	-0.011	26.296	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	429	PRO	0	-0.032	0.009	22.362	0.002	0.002	0.000	0.000	0.000	0.000
389	A	430	PRO	0	0.066	0.042	23.927	0.012	0.012	0.000	0.000	0.000	0.000
390	A	431	GLY	0	-0.007	-0.030	24.469	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	432	PHE	0	-0.018	-0.001	25.191	0.015	0.015	0.000	0.000	0.000	0.000
392	A	433	GLN	0	0.068	0.029	25.315	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	434	LEU	0	-0.037	-0.011	23.743	0.011	0.011	0.000	0.000	0.000	0.000
394	A	435	VAL	0	0.019	0.006	26.677	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	PHE	0	0.004	-0.016	24.574	0.005	0.005	0.000	0.000	0.000	0.000
396	A	437	LEU	0	-0.048	-0.018	30.124	0.002	0.002	0.000	0.000	0.000	0.000
397	A	438	PRO	0	-0.042	-0.009	33.738	0.001	0.001	0.000	0.000	0.000	0.000
398	A	439	PHE	0	0.025	0.004	33.365	0.000	0.000	0.000	0.000	0.000	0.000
399	A	440	ALA	0	-0.041	-0.041	37.663	0.000	0.000	0.000	0.000	0.000	0.000
400	A	441	ASP	-1	-0.874	-0.936	38.655	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	442	ASP	-1	-0.846	-0.904	35.507	-0.039	-0.039	0.000	0.000	0.000	0.000
402	A	443	LYS	1	0.847	0.940	38.175	0.038	0.038	0.000	0.000	0.000	0.000
403	A	444	ARG	1	0.989	0.988	40.169	0.028	0.028	0.000	0.000	0.000	0.000
404	A	445	LYS	1	0.944	0.979	43.677	0.025	0.025	0.000	0.000	0.000	0.000
405	A	446	MET	0	0.010	-0.007	44.555	0.000	0.000	0.000	0.000	0.000	0.000
406	A	447	PRO	0	-0.022	-0.002	49.470	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	448	PHE	0	-0.018	-0.010	52.786	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	449	THR	0	0.043	0.027	54.584	0.001	0.001	0.000	0.000	0.000	0.000
409	A	450	GLU	-1	-0.928	-0.971	57.429	-0.020	-0.020	0.000	0.000	0.000	0.000
410	A	451	LYS	1	0.931	0.965	55.160	0.029	0.029	0.000	0.000	0.000	0.000
411	A	452	ILE	0	0.060	0.031	57.774	0.000	0.000	0.000	0.000	0.000	0.000
412	A	453	MET	0	-0.086	-0.046	57.651	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	454	ALA	0	0.021	0.024	57.859	0.001	0.001	0.000	0.000	0.000	0.000
414	A	455	THR	0	0.038	0.002	59.630	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	456	PRO	0	0.006	-0.016	60.652	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	457	GLU	-1	-0.883	-0.941	60.807	-0.024	-0.024	0.000	0.000	0.000	0.000
417	A	458	GLN	0	0.045	0.017	59.457	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	459	VAL	0	-0.018	-0.017	55.342	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	GLY	0	-0.011	-0.004	56.196	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	461	LYS	1	0.934	0.967	57.387	0.026	0.026	0.000	0.000	0.000	0.000
421	A	462	MET	0	0.001	0.010	52.363	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	463	LYS	1	0.922	0.964	52.862	0.034	0.034	0.000	0.000	0.000	0.000
423	A	464	ALA	0	0.045	0.028	52.799	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	465	ILE	0	-0.002	0.003	51.121	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	VAL	0	-0.045	-0.033	47.663	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	467	GLU	-1	-0.978	-1.002	48.469	-0.043	-0.043	0.000	0.000	0.000	0.000
427	A	468	LYS	1	0.915	0.975	49.683	0.034	0.034	0.000	0.000	0.000	0.000
428	A	469	LEU	0	-0.075	-0.029	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	470	ARG	1	0.997	1.013	44.895	0.051	0.051	0.000	0.000	0.000	0.000
430	A	471	PHE	0	-0.038	-0.042	37.378	0.001	0.001	0.000	0.000	0.000	0.000
431	A	472	THR	0	-0.012	-0.005	37.045	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	473	TYR	0	-0.009	0.006	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	474	ARG	1	1.039	1.011	31.593	0.090	0.090	0.000	0.000	0.000	0.000
434	A	475	SER	0	-0.025	-0.012	27.516	0.003	0.003	0.000	0.000	0.000	0.000
435	A	476	ASP	-1	-0.954	-0.961	26.593	-0.141	-0.141	0.000	0.000	0.000	0.000
436	A	477	SER	0	0.004	-0.010	28.284	0.003	0.003	0.000	0.000	0.000	0.000
437	A	478	PHE	0	-0.069	-0.031	30.402	0.007	0.007	0.000	0.000	0.000	0.000
438	A	479	GLU	-1	-0.878	-0.926	27.247	-0.103	-0.103	0.000	0.000	0.000	0.000
439	A	480	ASN	0	-0.041	-0.040	26.321	0.014	0.014	0.000	0.000	0.000	0.000
440	A	481	PRO	0	0.072	0.036	28.498	0.000	0.000	0.000	0.000	0.000	0.000
441	A	482	VAL	0	-0.001	-0.002	28.217	0.004	0.004	0.000	0.000	0.000	0.000
442	A	483	LEU	0	-0.056	-0.026	22.548	0.006	0.006	0.000	0.000	0.000	0.000
443	A	484	GLN	0	0.059	0.026	25.096	0.008	0.008	0.000	0.000	0.000	0.000
444	A	485	GLN	0	0.062	0.039	27.436	0.001	0.001	0.000	0.000	0.000	0.000
445	A	486	HIS	0	-0.058	-0.027	23.215	0.007	0.007	0.000	0.000	0.000	0.000
446	A	487	PHE	0	0.033	-0.017	20.007	0.006	0.006	0.000	0.000	0.000	0.000
447	A	488	ARG	1	0.862	0.926	25.109	0.064	0.064	0.000	0.000	0.000	0.000
448	A	489	ASN	0	-0.011	-0.020	28.336	0.006	0.006	0.000	0.000	0.000	0.000
449	A	490	LEU	0	-0.078	-0.036	22.552	0.008	0.008	0.000	0.000	0.000	0.000
450	A	491	GLU	-1	-0.788	-0.853	24.934	-0.041	-0.041	0.000	0.000	0.000	0.000
451	A	492	ALA	0	0.011	0.007	26.782	0.006	0.006	0.000	0.000	0.000	0.000
452	A	493	LEU	0	-0.029	-0.011	28.043	0.005	0.005	0.000	0.000	0.000	0.000
453	A	494	ALA	0	-0.054	-0.023	24.612	0.007	0.007	0.000	0.000	0.000	0.000
454	A	495	LEU	0	-0.087	-0.061	25.878	0.006	0.006	0.000	0.000	0.000	0.000
455	A	496	ASP	-1	-0.940	-0.947	28.727	0.029	0.029	0.000	0.000	0.000	0.000
456	A	497	LEU	0	-0.061	-0.019	30.415	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	498	MET	0	-0.023	-0.019	33.574	0.002	0.002	0.000	0.000	0.000	0.000
458	A	499	GLU	-1	-0.941	-0.974	35.853	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	500	PRO	0	-0.035	-0.025	32.630	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	501	GLU	-1	-0.886	-0.920	31.218	-0.045	-0.045	0.000	0.000	0.000	0.000
461	A	502	GLN	0	-0.063	-0.050	33.038	0.000	0.000	0.000	0.000	0.000	0.000
462	A	503	ALA	0	-0.011	-0.007	31.270	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	504	VAL	0	0.030	0.014	33.232	0.004	0.004	0.000	0.000	0.000	0.000
464	A	505	ASP	-1	-0.816	-0.895	34.168	-0.053	-0.053	0.000	0.000	0.000	0.000
465	A	506	LEU	0	-0.013	-0.008	31.690	0.002	0.002	0.000	0.000	0.000	0.000
466	A	507	THR	0	-0.129	-0.102	33.713	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	508	LEU	0	-0.005	0.013	36.355	0.002	0.002	0.000	0.000	0.000	0.000
468	A	509	PRO	0	0.002	-0.001	39.883	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	510	LYS	1	0.997	1.000	39.612	0.056	0.056	0.000	0.000	0.000	0.000
470	A	511	VAL	0	0.050	0.002	44.519	0.000	0.000	0.000	0.000	0.000	0.000
471	A	512	GLU	-1	-0.847	-0.919	47.773	-0.027	-0.027	0.000	0.000	0.000	0.000
472	A	513	ALA	0	-0.041	-0.013	47.090	0.000	0.000	0.000	0.000	0.000	0.000
473	A	514	MET	0	-0.045	-0.033	44.806	0.000	0.000	0.000	0.000	0.000	0.000
474	A	515	ASN	0	0.060	0.027	49.338	0.000	0.000	0.000	0.000	0.000	0.000
475	A	516	LYS	1	0.965	0.989	52.696	0.031	0.031	0.000	0.000	0.000	0.000
476	A	517	ARG	1	0.847	0.927	45.286	0.045	0.045	0.000	0.000	0.000	0.000
477	A	518	LEU	0	-0.018	-0.014	51.157	0.000	0.000	0.000	0.000	0.000	0.000
478	A	519	GLY	0	-0.006	0.007	54.281	0.001	0.001	0.000	0.000	0.000	0.000
479	A	520	SER	0	0.017	-0.016	57.690	0.000	0.000	0.000	0.000	0.000	0.000
480	A	521	LEU	0	-0.017	-0.004	55.337	0.000	0.000	0.000	0.000	0.000	0.000
481	A	522	VAL	0	-0.005	-0.006	54.902	0.000	0.000	0.000	0.000	0.000	0.000
482	A	523	ASP	-1	-0.877	-0.945	57.526	-0.021	-0.021	0.000	0.000	0.000	0.000
483	A	524	GLU	-1	-0.818	-0.901	60.814	-0.025	-0.025	0.000	0.000	0.000	0.000
484	A	525	PHE	0	-0.040	-0.027	55.947	0.000	0.000	0.000	0.000	0.000	0.000
485	A	526	LYS	1	0.932	0.954	57.748	0.022	0.022	0.000	0.000	0.000	0.000
486	A	527	GLU	-1	-0.882	-0.925	60.966	-0.018	-0.018	0.000	0.000	0.000	0.000
487	A	528	LEU	0	-0.041	-0.002	61.710	0.000	0.000	0.000	0.000	0.000	0.000
488	A	529	VAL	0	-0.078	-0.026	58.728	0.000	0.000	0.000	0.000	0.000	0.000
489	A	530	TYR	0	-0.078	-0.043	56.065	0.000	0.000	0.000	0.000	0.000	0.000
490	A	531	PRO	0	0.033	0.031	62.625	0.000	0.000	0.000	0.000	0.000	0.000
491	A	532	PRO	0	0.010	-0.005	65.337	0.000	0.000	0.000	0.000	0.000	0.000
492	A	533	ASP	-1	-0.967	-0.978	67.012	-0.013	-0.013	0.000	0.000	0.000	0.000
493	A	534	TYR	0	-0.038	-0.009	57.474	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLY)