FMO DATABASE

FMODB ID: Q834Y

Calculation Name: 1SGK-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGK

Chain ID: A

ChEMBL ID:

UniProt ID: P00588

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	523
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9226501.23928
FMO2-HF: Nuclear repulsion	9026628.130114
FMO2-HF: Total energy	-199873.109166
FMO2-MP2: Total energy	-200460.572814

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:1:GLY )

Summations of interaction energy for fragment #1(A:1: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.
-286.568	-284.662	23.728	-14.189	-11.445	-0.149

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.885

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	3	ASP	-1	-0.884	-0.926	3.249	-34.117	-32.728	0.019	-0.574	-0.834	-0.002
4	A	4	ASP	-1	-0.912	-0.947	1.963	-104.596	-101.508	9.133	-6.894	-5.327	-0.086
5	A	5	VAL	0	-0.063	-0.034	4.527	8.253	8.438	0.000	-0.034	-0.151	0.000
6	A	6	VAL	0	0.015	0.018	6.739	6.422	6.422	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.853	-0.928	8.455	-24.484	-24.484	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.042	0.008	9.631	2.078	2.078	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.077	-0.030	12.111	2.244	2.244	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.906	0.949	14.673	18.835	18.835	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.017	0.000	13.464	0.224	0.224	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.025	-0.008	15.907	0.340	0.340	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.017	0.008	18.903	-0.169	-0.169	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.025	-0.003	21.160	0.328	0.328	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.935	-0.986	24.655	-10.519	-10.519	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.037	-0.026	27.795	0.137	0.137	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.027	-0.010	24.077	0.199	0.199	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.020	0.000	27.345	0.215	0.215	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.041	-0.004	26.955	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.016	-0.007	29.082	0.439	0.439	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.874	0.927	29.781	10.056	10.056	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.056	0.045	32.054	0.348	0.348	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.082	-0.056	34.211	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.903	0.958	35.387	9.222	9.222	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.064	0.037	39.206	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.018	0.019	42.981	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.065	-0.050	38.857	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.007	0.006	39.848	-0.172	-0.172	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.789	-0.889	41.056	-7.376	-7.376	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.127	-0.078	40.457	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.060	0.042	33.785	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.010	-0.016	37.100	-0.172	-0.172	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.864	0.938	39.251	7.608	7.608	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.012	0.011	35.893	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.038	-0.004	29.945	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.013	-0.022	31.635	-0.201	-0.201	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.929	0.980	27.647	11.361	11.361	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.022	0.019	30.373	0.326	0.326	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.998	0.967	32.493	8.670	8.670	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.006	0.023	34.994	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.060	0.022	33.429	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.017	-0.008	28.084	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.068	-0.045	27.635	-0.773	-0.773	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.047	0.035	25.573	-0.400	-0.400	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.037	0.021	22.453	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.023	0.000	23.878	0.566	0.566	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.838	-0.919	19.004	-16.529	-16.529	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.858	-0.957	21.301	-13.317	-13.317	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.837	-0.919	16.334	-19.389	-19.389	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.015	-0.005	14.141	-0.856	-0.856	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.800	0.938	19.636	13.127	13.127	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.047	-0.001	21.998	-0.469	-0.469	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.035	-0.021	23.721	0.510	0.510	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.013	0.003	21.740	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.058	-0.019	25.360	0.532	0.532	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.034	0.021	25.562	-0.411	-0.411	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.783	-0.904	25.842	-11.971	-11.971	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.020	0.020	27.745	0.829	0.829	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.960	0.973	30.633	8.693	8.693	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.019	-0.006	33.819	0.172	0.172	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.803	-0.882	29.923	-10.610	-10.610	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.049	-0.024	31.939	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	-0.016	32.852	0.162	0.162	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.042	0.038	34.988	0.242	0.242	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.026	-0.002	28.530	0.108	0.108	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.069	-0.045	34.590	0.075	0.075	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.019	0.011	37.764	0.228	0.228	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.875	-0.940	39.050	-7.750	-7.750	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.019	-0.019	36.217	-0.189	-0.189	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.941	-0.966	39.634	-7.809	-7.809	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.140	-0.057	42.761	0.234	0.234	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.000	0.011	38.972	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.021	-0.007	40.480	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.027	-0.015	42.500	0.080	0.080	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.028	0.018	44.196	0.169	0.169	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.945	0.973	44.730	6.569	6.569	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.081	0.034	41.379	-0.167	-0.167	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.010	-0.009	40.943	0.176	0.176	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.025	39.936	0.222	0.222	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.045	0.001	35.098	-0.279	-0.279	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.010	0.011	34.598	0.231	0.231	0.000	0.000	0.000	0.000
82	A	82	LYS	1	1.002	0.992	32.940	8.839	8.839	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.051	-0.025	29.295	0.205	0.205	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.029	-0.002	30.294	-0.375	-0.375	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.034	0.002	24.247	0.210	0.210	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.014	0.020	29.004	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.043	0.027	28.837	-0.359	-0.359	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.043	0.033	23.988	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.007	0.001	22.015	-0.145	-0.145	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.816	0.918	13.870	20.856	20.856	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.013	18.578	-0.358	-0.358	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.014	-0.019	11.309	-0.357	-0.357	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.003	0.004	14.538	0.292	0.292	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.013	-0.013	10.985	-2.555	-2.555	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.829	0.911	7.660	37.471	37.471	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.036	-0.029	9.375	0.496	0.496	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.845	-0.921	11.738	-20.106	-20.106	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.014	0.015	11.403	0.371	0.371	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.094	0.026	11.162	-2.883	-2.883	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.858	-0.930	11.224	-24.041	-24.041	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.085	-0.041	6.559	-3.368	-3.368	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.043	0.021	6.565	-6.792	-6.792	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.869	0.958	7.267	18.660	18.660	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.886	0.958	5.298	46.307	46.307	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.928	-0.986	1.875	-116.649	-120.991	14.530	-5.576	-4.612	-0.051
106	A	106	LEU	0	-0.028	0.001	3.151	-12.738	-11.152	0.046	-1.111	-0.521	-0.010
107	A	107	GLY	0	-0.022	0.002	5.497	5.233	5.233	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.042	-0.019	7.029	3.926	3.926	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.019	0.036	10.315	-0.364	-0.364	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.000	-0.012	9.586	-0.263	-0.263	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.069	-0.046	13.117	1.165	1.165	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.869	-0.938	16.378	-16.294	-16.294	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.041	0.016	15.883	-1.405	-1.405	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.003	0.012	11.867	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.027	-0.005	15.120	-0.500	-0.500	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.958	-0.979	18.097	-13.540	-13.540	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.004	-0.019	13.579	-0.613	-0.613	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.004	0.019	14.818	0.271	0.271	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.025	-0.034	16.662	0.485	0.485	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.036	-0.022	17.445	0.811	0.811	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.899	-0.970	18.871	-13.880	-13.880	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.948	-0.988	14.463	-20.892	-20.892	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.067	0.055	11.643	-1.123	-1.123	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.029	-0.021	14.804	-0.858	-0.858	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.866	0.957	16.718	16.406	16.406	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.802	0.900	7.362	31.276	31.276	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.004	-0.001	7.797	-1.310	-1.310	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.049	0.020	13.087	0.335	0.335	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.900	-0.947	15.266	-18.792	-18.792	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.013	-0.002	17.354	0.819	0.819	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.063	-0.015	19.922	0.862	0.862	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.046	-0.039	21.436	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.881	0.930	21.042	12.405	12.405	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.010	0.018	15.305	-0.135	-0.135	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.051	-0.007	18.727	0.523	0.523	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.004	0.004	14.068	-0.685	-0.685	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.000	-0.004	16.335	1.386	1.386	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.075	0.039	15.044	-1.776	-1.776	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.002	-0.004	17.030	1.043	1.043	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	0.004	20.279	0.117	0.117	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.019	-0.001	23.520	0.175	0.175	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.922	-0.955	21.556	-14.523	-14.523	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.059	-0.031	24.821	0.503	0.503	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.025	-0.011	26.159	0.471	0.471	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.016	-0.018	25.167	-0.307	-0.307	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.062	-0.024	25.378	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.014	-0.001	21.596	-0.604	-0.604	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.891	-0.958	20.908	-14.199	-14.199	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.035	-0.033	21.000	-0.560	-0.560	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.047	0.027	18.009	0.628	0.628	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.003	-0.025	20.295	-0.728	-0.728	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.077	0.065	20.568	1.030	1.030	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.027	-0.028	22.435	0.729	0.729	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.876	-0.921	24.975	-10.610	-10.610	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.014	-0.023	22.258	0.731	0.731	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.024	-0.007	25.609	0.364	0.364	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.831	0.909	27.536	10.989	10.989	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.061	-0.029	28.683	0.368	0.368	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.051	-0.019	27.809	0.175	0.175	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.022	-0.008	31.148	0.309	0.309	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.040	-0.015	33.791	-0.237	-0.237	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.934	-0.963	35.950	-8.202	-8.202	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.026	-0.016	37.763	-0.201	-0.201	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.928	-0.952	36.525	-8.601	-8.601	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.029	-0.024	39.626	0.269	0.269	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.035	0.031	41.328	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.010	-0.026	39.608	0.179	0.179	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.879	-0.936	45.073	-6.903	-6.903	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.065	-0.035	47.264	0.169	0.169	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.901	0.945	45.732	7.170	7.170	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.018	0.018	49.988	0.113	0.113	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.843	0.939	49.823	6.527	6.527	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.868	0.918	51.321	5.752	5.752	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	0.004	49.586	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.011	-0.017	42.717	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.772	-0.853	45.340	-6.642	-6.642	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.027	0.005	46.296	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.020	0.007	40.277	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.070	0.007	40.235	-0.235	-0.235	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.926	-0.942	43.126	-6.821	-6.821	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.022	-0.027	37.916	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.048	-0.035	36.286	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.009	0.011	39.520	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.034	-0.021	41.122	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.035	-0.005	36.755	-0.071	-0.071	0.000	0.000	0.000	0.000
186	A	201	CYS	0	-0.116	-0.009	38.441	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.012	-0.006	40.542	0.187	0.187	0.000	0.000	0.000	0.000
188	A	188	NME	0	0.016	0.014	43.079	0.046	0.046	0.000	0.000	0.000	0.000
189	A	199	ACE	0	-0.007	-0.017	46.010	0.015	0.015	0.000	0.000	0.000	0.000
190	A	200	SER	0	-0.054	-0.030	43.252	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.011	0.003	44.203	0.193	0.193	0.000	0.000	0.000	0.000
192	A	203	ASN	0	0.010	-0.019	44.688	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	204	LEU	0	-0.008	0.000	47.574	0.130	0.130	0.000	0.000	0.000	0.000
194	A	205	ASP	-1	-0.827	-0.908	49.992	-6.141	-6.141	0.000	0.000	0.000	0.000
195	A	206	TRP	0	0.050	-0.028	48.136	0.143	0.143	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.863	-0.907	52.700	-5.976	-5.976	0.000	0.000	0.000	0.000
197	A	208	VAL	0	0.023	0.013	55.475	0.127	0.127	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.032	-0.005	52.499	0.112	0.112	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.752	0.872	50.951	6.320	6.320	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.836	-0.916	57.190	-5.434	-5.434	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.860	0.928	59.911	5.495	5.495	0.000	0.000	0.000	0.000
202	A	213	THR	0	-0.005	-0.025	57.968	0.075	0.075	0.000	0.000	0.000	0.000
203	A	214	LYS	1	0.886	0.959	60.604	5.178	5.178	0.000	0.000	0.000	0.000
204	A	215	THR	0	0.009	0.006	62.808	0.107	0.107	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.858	0.923	62.125	5.247	5.247	0.000	0.000	0.000	0.000
206	A	217	ILE	0	-0.037	-0.004	60.626	0.066	0.066	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.914	-0.979	65.007	-4.834	-4.834	0.000	0.000	0.000	0.000
208	A	219	SER	0	0.013	0.009	68.189	0.100	0.100	0.000	0.000	0.000	0.000
209	A	220	LEU	0	-0.021	-0.018	64.884	0.063	0.063	0.000	0.000	0.000	0.000
210	A	221	LYS	1	0.922	0.965	65.866	4.973	4.973	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.990	-0.983	70.700	-4.390	-4.390	0.000	0.000	0.000	0.000
212	A	223	HIS	0	0.057	0.014	72.468	0.051	0.051	0.000	0.000	0.000	0.000
213	A	224	GLY	0	0.006	0.005	74.453	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.042	-0.002	74.577	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.032	0.043	69.089	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.920	0.953	72.817	4.337	4.337	0.000	0.000	0.000	0.000
217	A	228	ASN	0	-0.063	-0.022	74.488	0.065	0.065	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.902	0.968	71.543	4.540	4.540	0.000	0.000	0.000	0.000
219	A	230	MET	0	-0.058	-0.047	69.789	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	231	SER	0	-0.068	-0.018	72.985	0.015	0.015	0.000	0.000	0.000	0.000
221	A	232	GLU	-1	-0.947	-0.976	75.042	-4.234	-4.234	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.063	-0.016	70.278	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	234	PRO	0	-0.024	-0.022	70.899	0.048	0.048	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.039	-0.014	70.976	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	236	LYS	1	0.960	0.983	71.105	4.466	4.466	0.000	0.000	0.000	0.000
226	A	237	THR	0	0.033	0.012	66.107	0.004	0.004	0.000	0.000	0.000	0.000
227	A	238	VAL	0	-0.058	-0.004	67.791	0.077	0.077	0.000	0.000	0.000	0.000
228	A	239	SER	0	0.004	-0.010	66.502	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.815	-0.923	59.239	-5.485	-5.485	0.000	0.000	0.000	0.000
230	A	241	GLU	-1	-0.954	-0.969	63.823	-4.895	-4.895	0.000	0.000	0.000	0.000
231	A	242	LYS	1	1.032	1.016	65.338	4.592	4.592	0.000	0.000	0.000	0.000
232	A	243	ALA	0	-0.007	-0.007	64.193	0.033	0.033	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.942	0.963	62.256	5.176	5.176	0.000	0.000	0.000	0.000
234	A	245	GLN	0	-0.001	0.022	63.999	0.017	0.017	0.000	0.000	0.000	0.000
235	A	246	TYR	0	-0.065	-0.037	67.347	0.061	0.061	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.027	0.007	62.434	0.023	0.023	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.902	-0.960	63.484	-5.163	-5.163	0.000	0.000	0.000	0.000
238	A	249	GLU	-1	-0.908	-0.950	65.555	-4.532	-4.532	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.051	-0.029	65.655	0.036	0.036	0.000	0.000	0.000	0.000
240	A	251	HIS	0	0.042	0.024	61.410	0.071	0.071	0.000	0.000	0.000	0.000
241	A	252	GLN	0	-0.014	-0.011	65.662	0.048	0.048	0.000	0.000	0.000	0.000
242	A	253	THR	0	-0.014	-0.006	68.003	0.071	0.071	0.000	0.000	0.000	0.000
243	A	254	ALA	0	-0.036	-0.027	66.370	0.028	0.028	0.000	0.000	0.000	0.000
244	A	255	LEU	0	-0.033	-0.011	63.352	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.969	-0.980	66.735	-4.506	-4.506	0.000	0.000	0.000	0.000
246	A	257	HIS	0	-0.019	0.000	68.295	0.034	0.034	0.000	0.000	0.000	0.000
247	A	258	PRO	0	-0.004	-0.017	68.631	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.891	-0.946	66.511	-4.906	-4.906	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.050	-0.039	63.044	-0.111	-0.111	0.000	0.000	0.000	0.000
250	A	261	SER	0	0.043	0.011	64.812	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.869	-0.929	61.654	-5.120	-5.120	0.000	0.000	0.000	0.000
252	A	263	LEU	0	0.034	0.006	58.208	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	264	LYS	1	0.942	0.996	61.213	4.833	4.833	0.000	0.000	0.000	0.000
254	A	265	THR	0	-0.095	-0.045	62.264	0.044	0.044	0.000	0.000	0.000	0.000
255	A	266	VAL	0	-0.059	-0.018	57.689	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	267	THR	0	-0.066	-0.041	57.673	-0.087	-0.087	0.000	0.000	0.000	0.000
257	A	268	GLY	0	0.016	0.023	59.430	0.001	0.001	0.000	0.000	0.000	0.000
258	A	269	THR	0	-0.066	-0.029	58.480	0.010	0.010	0.000	0.000	0.000	0.000
259	A	270	ASN	0	0.047	0.020	52.350	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	271	PRO	0	0.059	0.028	54.641	0.025	0.025	0.000	0.000	0.000	0.000
261	A	272	VAL	0	0.055	0.021	50.886	0.043	0.043	0.000	0.000	0.000	0.000
262	A	273	PHE	0	-0.049	0.011	51.954	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	274	ALA	0	0.028	0.017	56.371	0.099	0.099	0.000	0.000	0.000	0.000
264	A	275	GLY	0	0.103	0.024	59.090	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	276	ALA	0	0.006	-0.002	60.025	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	277	ASN	0	-0.045	-0.016	55.318	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	278	TYR	0	-0.027	-0.029	56.475	-0.081	-0.081	0.000	0.000	0.000	0.000
268	A	279	ALA	0	-0.010	-0.006	58.399	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	280	ALA	0	-0.016	-0.011	56.288	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	281	TRP	0	0.001	-0.002	50.016	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	282	ALA	0	-0.026	-0.023	55.620	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	283	VAL	0	0.000	-0.005	58.256	0.018	0.018	0.000	0.000	0.000	0.000
273	A	284	ASN	0	0.014	0.009	52.012	-0.099	-0.099	0.000	0.000	0.000	0.000
274	A	285	VAL	0	0.030	0.010	53.526	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	286	ALA	0	-0.032	-0.023	55.291	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	287	GLN	0	-0.034	-0.013	56.144	-0.057	-0.057	0.000	0.000	0.000	0.000
277	A	288	VAL	0	-0.049	-0.020	51.896	-0.059	-0.059	0.000	0.000	0.000	0.000
278	A	289	ILE	0	-0.062	-0.017	53.160	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	290	ASP	-1	-0.736	-0.846	55.504	-5.830	-5.830	0.000	0.000	0.000	0.000
280	A	291	SER	0	-0.018	-0.040	57.405	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	292	GLU	-1	-0.893	-0.948	53.442	-6.183	-6.183	0.000	0.000	0.000	0.000
282	A	293	THR	0	-0.044	-0.036	52.023	-0.116	-0.116	0.000	0.000	0.000	0.000
283	A	294	ALA	0	-0.015	-0.002	54.070	-0.059	-0.059	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.930	-0.946	56.617	-5.509	-5.509	0.000	0.000	0.000	0.000
285	A	296	ASN	0	-0.077	-0.041	50.251	-0.162	-0.162	0.000	0.000	0.000	0.000
286	A	297	LEU	0	0.061	0.019	49.495	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.724	-0.875	43.700	-7.516	-7.516	0.000	0.000	0.000	0.000
288	A	299	LYS	1	0.905	0.944	47.182	6.287	6.287	0.000	0.000	0.000	0.000
289	A	300	THR	0	0.007	0.009	49.219	0.043	0.043	0.000	0.000	0.000	0.000
290	A	301	THR	0	-0.004	-0.007	45.269	0.008	0.008	0.000	0.000	0.000	0.000
291	A	302	ALA	0	-0.017	-0.003	44.999	-0.095	-0.095	0.000	0.000	0.000	0.000
292	A	303	ALA	0	0.004	0.020	46.006	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	304	LEU	0	-0.004	-0.023	48.525	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	305	SER	0	-0.097	-0.052	43.569	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.040	-0.010	43.036	-0.183	-0.183	0.000	0.000	0.000	0.000
296	A	307	LEU	0	-0.037	0.007	45.327	0.048	0.048	0.000	0.000	0.000	0.000
297	A	308	PRO	0	-0.029	-0.010	47.296	-0.123	-0.123	0.000	0.000	0.000	0.000
298	A	309	GLY	0	0.025	-0.014	48.303	0.127	0.127	0.000	0.000	0.000	0.000
299	A	310	ILE	0	0.058	0.036	46.677	0.108	0.108	0.000	0.000	0.000	0.000
300	A	311	GLY	0	0.009	-0.003	48.678	0.042	0.042	0.000	0.000	0.000	0.000
301	A	312	SER	0	-0.026	-0.047	49.199	0.041	0.041	0.000	0.000	0.000	0.000
302	A	313	VAL	0	0.006	0.024	51.913	0.075	0.075	0.000	0.000	0.000	0.000
303	A	314	MET	0	-0.032	0.000	46.147	0.013	0.013	0.000	0.000	0.000	0.000
304	A	315	GLY	0	0.033	0.020	51.054	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	316	ILE	0	-0.064	-0.027	45.277	-0.076	-0.076	0.000	0.000	0.000	0.000
306	A	317	ALA	0	-0.011	-0.016	47.679	0.015	0.015	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.931	-0.967	46.220	-6.667	-6.667	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.037	-0.013	43.117	-0.055	-0.055	0.000	0.000	0.000	0.000
309	A	320	ALA	0	-0.011	-0.002	43.737	-0.117	-0.117	0.000	0.000	0.000	0.000
310	A	321	VAL	0	0.010	-0.007	45.076	0.052	0.052	0.000	0.000	0.000	0.000
311	A	322	HIS	0	-0.048	-0.045	47.797	0.128	0.128	0.000	0.000	0.000	0.000
312	A	323	HIS	0	0.000	0.032	51.485	0.102	0.102	0.000	0.000	0.000	0.000
313	A	324	ASN	0	-0.018	-0.012	49.982	0.014	0.014	0.000	0.000	0.000	0.000
314	A	325	THR	0	0.039	0.016	51.807	0.053	0.053	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.795	-0.921	53.945	-6.060	-6.060	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.818	-0.893	55.874	-5.232	-5.232	0.000	0.000	0.000	0.000
317	A	328	ILE	0	0.032	0.004	56.607	0.057	0.057	0.000	0.000	0.000	0.000
318	A	329	VAL	0	0.016	0.025	52.516	0.005	0.005	0.000	0.000	0.000	0.000
319	A	330	ALA	0	0.008	0.007	55.395	0.005	0.005	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.073	-0.060	58.013	0.062	0.062	0.000	0.000	0.000	0.000
321	A	332	SER	0	-0.010	-0.010	55.370	0.095	0.095	0.000	0.000	0.000	0.000
322	A	333	ILE	0	0.033	0.020	53.179	0.023	0.023	0.000	0.000	0.000	0.000
323	A	334	ALA	0	0.004	-0.002	56.957	0.043	0.043	0.000	0.000	0.000	0.000
324	A	335	LEU	0	-0.019	-0.001	60.406	0.077	0.077	0.000	0.000	0.000	0.000
325	A	336	SER	0	0.028	-0.001	55.867	0.065	0.065	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.041	-0.017	58.955	0.055	0.055	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.044	-0.037	60.209	0.060	0.060	0.000	0.000	0.000	0.000
328	A	339	MET	0	-0.028	-0.003	60.975	0.058	0.058	0.000	0.000	0.000	0.000
329	A	340	VAL	0	0.060	0.048	57.676	0.032	0.032	0.000	0.000	0.000	0.000
330	A	341	ALA	0	-0.042	-0.028	60.897	0.044	0.044	0.000	0.000	0.000	0.000
331	A	342	GLN	0	0.016	0.003	63.961	0.131	0.131	0.000	0.000	0.000	0.000
332	A	343	ALA	0	0.026	0.011	61.475	0.058	0.058	0.000	0.000	0.000	0.000
333	A	344	ILE	0	0.008	0.025	60.585	0.017	0.017	0.000	0.000	0.000	0.000
334	A	345	PRO	0	-0.020	0.006	63.324	0.014	0.014	0.000	0.000	0.000	0.000
335	A	346	LEU	0	-0.100	-0.044	65.623	0.051	0.051	0.000	0.000	0.000	0.000
336	A	347	VAL	0	-0.046	-0.032	61.170	0.022	0.022	0.000	0.000	0.000	0.000
337	A	348	GLY	0	0.104	0.063	61.421	-0.109	-0.109	0.000	0.000	0.000	0.000
338	A	349	GLU	-1	-0.981	-0.985	59.936	-5.371	-5.371	0.000	0.000	0.000	0.000
339	A	350	LEU	0	-0.041	-0.020	59.530	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	351	VAL	0	-0.024	-0.006	63.474	0.077	0.077	0.000	0.000	0.000	0.000
341	A	352	ASP	-1	-0.806	-0.917	63.354	-4.973	-4.973	0.000	0.000	0.000	0.000
342	A	353	ILE	0	-0.075	-0.062	63.258	-0.072	-0.072	0.000	0.000	0.000	0.000
343	A	354	GLY	0	-0.031	-0.011	63.400	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	355	PHE	0	0.057	0.032	54.473	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	356	ALA	0	0.004	0.007	58.888	-0.080	-0.080	0.000	0.000	0.000	0.000
346	A	357	ALA	0	-0.016	-0.015	59.384	-0.063	-0.063	0.000	0.000	0.000	0.000
347	A	358	TYR	0	0.006	0.004	56.369	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	359	ASN	0	0.026	-0.009	54.869	-0.118	-0.118	0.000	0.000	0.000	0.000
349	A	360	PHE	0	-0.039	0.006	54.172	-0.134	-0.134	0.000	0.000	0.000	0.000
350	A	361	VAL	0	0.001	-0.015	54.195	-0.106	-0.106	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.900	-0.957	52.756	-6.171	-6.171	0.000	0.000	0.000	0.000
352	A	363	SER	0	-0.007	0.006	49.348	-0.151	-0.151	0.000	0.000	0.000	0.000
353	A	364	ILE	0	0.015	0.006	49.157	-0.159	-0.159	0.000	0.000	0.000	0.000
354	A	365	ILE	0	-0.008	0.001	49.642	-0.101	-0.101	0.000	0.000	0.000	0.000
355	A	366	ASN	0	-0.034	-0.010	44.820	-0.188	-0.188	0.000	0.000	0.000	0.000
356	A	367	LEU	0	0.055	0.015	44.863	-0.191	-0.191	0.000	0.000	0.000	0.000
357	A	368	PHE	0	-0.031	-0.027	45.298	-0.106	-0.106	0.000	0.000	0.000	0.000
358	A	369	GLN	0	-0.024	-0.016	44.716	-0.181	-0.181	0.000	0.000	0.000	0.000
359	A	370	VAL	0	0.004	0.026	40.044	-0.194	-0.194	0.000	0.000	0.000	0.000
360	A	371	VAL	0	0.008	-0.012	40.783	-0.209	-0.209	0.000	0.000	0.000	0.000
361	A	372	HIS	0	0.043	0.006	41.965	-0.138	-0.138	0.000	0.000	0.000	0.000
362	A	373	ASN	0	-0.010	0.000	37.839	-0.264	-0.264	0.000	0.000	0.000	0.000
363	A	374	SER	0	-0.030	-0.018	37.449	-0.308	-0.308	0.000	0.000	0.000	0.000
364	A	375	TYR	0	-0.032	-0.020	37.864	-0.168	-0.168	0.000	0.000	0.000	0.000
365	A	376	ASN	0	-0.006	0.011	40.094	0.084	0.084	0.000	0.000	0.000	0.000
366	A	377	ARG	1	0.834	0.936	32.012	9.598	9.598	0.000	0.000	0.000	0.000
367	A	378	PRO	0	-0.005	0.000	32.503	0.095	0.095	0.000	0.000	0.000	0.000
368	A	379	ALA	0	0.061	0.032	33.073	-0.278	-0.278	0.000	0.000	0.000	0.000
369	A	380	TYR	0	-0.044	-0.024	27.965	0.146	0.146	0.000	0.000	0.000	0.000
370	A	381	SER	0	0.053	0.024	34.199	0.071	0.071	0.000	0.000	0.000	0.000
371	A	382	PRO	0	0.081	0.019	36.166	-0.230	-0.230	0.000	0.000	0.000	0.000
372	A	383	GLY	0	0.018	0.016	36.462	0.161	0.161	0.000	0.000	0.000	0.000
373	A	384	HIS	1	0.878	0.949	34.143	8.638	8.638	0.000	0.000	0.000	0.000
374	A	385	LYS	1	0.969	0.998	28.616	10.424	10.424	0.000	0.000	0.000	0.000
375	A	386	THR	0	0.011	-0.008	26.785	0.166	0.166	0.000	0.000	0.000	0.000
376	A	387	GLN	0	0.029	0.027	29.945	0.347	0.347	0.000	0.000	0.000	0.000
377	A	388	PRO	0	-0.005	-0.012	32.918	0.168	0.168	0.000	0.000	0.000	0.000
378	A	389	PHE	0	-0.037	-0.018	35.522	0.171	0.171	0.000	0.000	0.000	0.000
379	A	390	LEU	0	-0.002	-0.010	37.903	0.011	0.011	0.000	0.000	0.000	0.000
380	A	391	HIS	0	0.048	0.016	41.347	0.116	0.116	0.000	0.000	0.000	0.000
381	A	392	ASP	-1	-0.812	-0.872	44.868	-6.580	-6.580	0.000	0.000	0.000	0.000
382	A	393	GLY	0	0.077	0.048	45.703	0.086	0.086	0.000	0.000	0.000	0.000
383	A	394	TYR	0	-0.069	-0.053	42.335	-0.057	-0.057	0.000	0.000	0.000	0.000
384	A	395	ALA	0	0.037	0.019	37.676	-0.026	-0.026	0.000	0.000	0.000	0.000
385	A	396	VAL	0	-0.041	-0.022	37.072	-0.085	-0.085	0.000	0.000	0.000	0.000
386	A	397	SER	0	0.000	-0.004	32.685	-0.124	-0.124	0.000	0.000	0.000	0.000
387	A	398	TRP	0	0.004	0.015	30.582	0.052	0.052	0.000	0.000	0.000	0.000
388	A	399	ASN	0	-0.038	-0.032	26.854	-0.010	-0.010	0.000	0.000	0.000	0.000
389	A	400	THR	0	-0.001	-0.029	23.863	-0.497	-0.497	0.000	0.000	0.000	0.000
390	A	401	VAL	0	0.059	0.004	24.743	0.480	0.480	0.000	0.000	0.000	0.000
391	A	402	GLU	-1	-0.773	-0.849	23.891	-12.297	-12.297	0.000	0.000	0.000	0.000
392	A	403	ASP	-1	-0.754	-0.846	25.981	-11.229	-11.229	0.000	0.000	0.000	0.000
393	A	404	SER	0	-0.064	-0.048	28.931	0.436	0.436	0.000	0.000	0.000	0.000
394	A	405	ILE	0	-0.041	-0.022	26.870	0.331	0.331	0.000	0.000	0.000	0.000
395	A	406	ILE	0	0.008	0.016	30.578	-0.085	-0.085	0.000	0.000	0.000	0.000
396	A	407	ARG	1	0.802	0.882	25.044	12.388	12.388	0.000	0.000	0.000	0.000
397	A	408	THR	0	0.043	0.006	31.006	0.318	0.318	0.000	0.000	0.000	0.000
398	A	409	GLY	0	0.024	0.013	31.952	-0.283	-0.283	0.000	0.000	0.000	0.000
399	A	410	PHE	0	-0.043	-0.028	30.709	-0.172	-0.172	0.000	0.000	0.000	0.000
400	A	411	GLN	0	-0.047	-0.016	33.268	0.055	0.055	0.000	0.000	0.000	0.000
401	A	412	GLY	0	0.019	-0.003	32.605	-0.294	-0.294	0.000	0.000	0.000	0.000
402	A	413	GLU	-1	-0.884	-0.925	31.806	-9.434	-9.434	0.000	0.000	0.000	0.000
403	A	414	SER	0	-0.019	-0.027	30.491	-0.264	-0.264	0.000	0.000	0.000	0.000
404	A	415	GLY	0	-0.004	-0.003	30.177	0.378	0.378	0.000	0.000	0.000	0.000
405	A	416	HIS	0	-0.022	0.007	30.137	-0.114	-0.114	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.839	-0.900	29.062	-10.293	-10.293	0.000	0.000	0.000	0.000
407	A	418	ILE	0	-0.012	-0.003	31.540	-0.102	-0.102	0.000	0.000	0.000	0.000
408	A	419	LYS	1	0.951	0.983	29.867	10.674	10.674	0.000	0.000	0.000	0.000
409	A	420	ILE	0	0.007	-0.009	34.164	0.187	0.187	0.000	0.000	0.000	0.000
410	A	421	THR	0	-0.021	-0.022	37.458	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	422	ALA	0	0.020	0.004	39.568	0.087	0.087	0.000	0.000	0.000	0.000
412	A	423	GLU	-1	-0.911	-0.958	41.946	-7.123	-7.123	0.000	0.000	0.000	0.000
413	A	424	ASN	0	-0.031	-0.016	43.351	-0.022	-0.022	0.000	0.000	0.000	0.000
414	A	425	THR	0	0.023	0.020	45.997	-0.088	-0.088	0.000	0.000	0.000	0.000
415	A	426	PRO	0	-0.009	-0.012	46.937	-0.105	-0.105	0.000	0.000	0.000	0.000
416	A	427	LEU	0	0.054	0.041	46.425	0.188	0.188	0.000	0.000	0.000	0.000
417	A	428	PRO	0	-0.052	-0.020	46.290	-0.155	-0.155	0.000	0.000	0.000	0.000
418	A	429	ILE	0	0.033	0.040	42.726	-0.039	-0.039	0.000	0.000	0.000	0.000
419	A	430	ALA	0	-0.057	-0.042	46.011	0.062	0.062	0.000	0.000	0.000	0.000
420	A	431	GLY	0	-0.023	-0.051	45.857	0.089	0.089	0.000	0.000	0.000	0.000
421	A	432	VAL	0	-0.015	0.008	40.731	-0.067	-0.067	0.000	0.000	0.000	0.000
422	A	433	LEU	0	-0.024	-0.007	44.189	0.111	0.111	0.000	0.000	0.000	0.000
423	A	434	LEU	0	0.019	-0.007	39.740	-0.175	-0.175	0.000	0.000	0.000	0.000
424	A	435	PRO	0	0.063	0.052	39.801	0.206	0.206	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.084	-0.065	41.760	-0.062	-0.062	0.000	0.000	0.000	0.000
426	A	437	ILE	0	0.084	0.045	40.820	0.084	0.084	0.000	0.000	0.000	0.000
427	A	438	PRO	0	0.005	0.008	43.008	-0.145	-0.145	0.000	0.000	0.000	0.000
428	A	439	GLY	0	0.020	0.022	42.824	0.001	0.001	0.000	0.000	0.000	0.000
429	A	440	LYS	1	0.819	0.867	39.519	7.476	7.476	0.000	0.000	0.000	0.000
430	A	441	LEU	0	-0.034	-0.017	37.034	-0.320	-0.320	0.000	0.000	0.000	0.000
431	A	442	ASP	-1	-0.792	-0.877	39.879	-7.272	-7.272	0.000	0.000	0.000	0.000
432	A	443	VAL	0	0.028	0.008	39.739	-0.249	-0.249	0.000	0.000	0.000	0.000
433	A	444	ASN	0	0.058	0.036	37.749	0.392	0.392	0.000	0.000	0.000	0.000
434	A	445	LYS	1	0.933	0.945	39.994	6.819	6.819	0.000	0.000	0.000	0.000
435	A	446	SER	0	-0.080	-0.042	40.905	0.114	0.114	0.000	0.000	0.000	0.000
436	A	447	LYS	1	0.817	0.887	32.509	9.645	9.645	0.000	0.000	0.000	0.000
437	A	448	THR	0	0.057	0.059	36.582	-0.243	-0.243	0.000	0.000	0.000	0.000
438	A	449	HIS	0	-0.140	-0.087	34.773	0.446	0.446	0.000	0.000	0.000	0.000
439	A	450	ILE	0	0.062	0.039	38.209	-0.143	-0.143	0.000	0.000	0.000	0.000
440	A	451	SER	0	-0.019	-0.009	35.418	0.239	0.239	0.000	0.000	0.000	0.000
441	A	452	VAL	0	0.059	0.024	37.537	-0.103	-0.103	0.000	0.000	0.000	0.000
442	A	453	ASN	0	0.031	0.022	37.125	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	454	GLY	0	0.024	0.020	35.896	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	455	ARG	1	0.938	0.974	36.812	7.174	7.174	0.000	0.000	0.000	0.000
445	A	456	LYS	1	0.949	0.978	35.603	8.894	8.894	0.000	0.000	0.000	0.000
446	A	457	ILE	0	-0.042	-0.001	39.582	0.228	0.228	0.000	0.000	0.000	0.000
447	A	458	ARG	1	0.967	0.975	40.851	7.596	7.596	0.000	0.000	0.000	0.000
448	A	459	MET	0	0.061	0.045	41.874	0.203	0.203	0.000	0.000	0.000	0.000
449	A	460	ARG	1	0.802	0.900	44.956	6.340	6.340	0.000	0.000	0.000	0.000
450	A	471	CYS	0	-0.033	-0.008	44.309	0.090	0.090	0.000	0.000	0.000	0.000
451	A	462	ARG	1	0.988	0.991	47.676	6.131	6.131	0.000	0.000	0.000	0.000
452	A	463	ALA	0	0.047	0.034	49.534	-0.094	-0.094	0.000	0.000	0.000	0.000
453	A	464	ILE	0	-0.067	-0.042	50.431	0.145	0.145	0.000	0.000	0.000	0.000
454	A	465	ASP	-1	-0.936	-0.960	51.835	-6.048	-6.048	0.000	0.000	0.000	0.000
455	A	466	GLY	0	0.067	0.028	50.972	-0.054	-0.054	0.000	0.000	0.000	0.000
456	A	467	ASP	-1	-0.909	-0.934	46.618	-6.819	-6.819	0.000	0.000	0.000	0.000
457	A	468	VAL	0	0.020	0.013	46.192	-0.208	-0.208	0.000	0.000	0.000	0.000
458	A	469	THR	0	-0.041	-0.032	44.750	0.148	0.148	0.000	0.000	0.000	0.000
459	A	470	PHE	0	-0.042	-0.017	45.899	-0.062	-0.062	0.000	0.000	0.000	0.000
460	A	472	ARG	1	0.988	0.993	46.341	6.177	6.177	0.000	0.000	0.000	0.000
461	A	473	PRO	0	0.079	0.044	44.882	-0.036	-0.036	0.000	0.000	0.000	0.000
462	A	474	LYS	1	0.856	0.904	46.330	6.952	6.952	0.000	0.000	0.000	0.000
463	A	475	SER	0	-0.032	-0.008	46.575	0.109	0.109	0.000	0.000	0.000	0.000
464	A	476	PRO	0	0.033	0.008	47.508	-0.110	-0.110	0.000	0.000	0.000	0.000
465	A	477	VAL	0	0.008	0.013	42.847	-0.089	-0.089	0.000	0.000	0.000	0.000
466	A	478	TYR	0	-0.014	-0.011	45.270	0.142	0.142	0.000	0.000	0.000	0.000
467	A	479	VAL	0	-0.010	-0.007	40.748	-0.157	-0.157	0.000	0.000	0.000	0.000
468	A	480	GLY	0	0.024	0.008	42.100	0.227	0.227	0.000	0.000	0.000	0.000
469	A	481	ASN	0	0.037	0.032	41.452	-0.327	-0.327	0.000	0.000	0.000	0.000
470	A	482	GLY	0	0.025	0.019	39.761	0.124	0.124	0.000	0.000	0.000	0.000
471	A	483	VAL	0	-0.094	-0.042	40.342	-0.050	-0.050	0.000	0.000	0.000	0.000
472	A	484	HIS	0	0.031	0.014	34.257	0.007	0.007	0.000	0.000	0.000	0.000
473	A	485	ALA	0	0.014	-0.015	37.480	0.055	0.055	0.000	0.000	0.000	0.000
474	A	486	ASN	0	-0.033	-0.007	32.240	-0.304	-0.304	0.000	0.000	0.000	0.000
475	A	487	LEU	0	-0.058	-0.028	35.165	0.211	0.211	0.000	0.000	0.000	0.000
476	A	488	HIS	0	-0.025	-0.014	30.841	-0.089	-0.089	0.000	0.000	0.000	0.000
477	A	489	VAL	0	0.000	-0.015	34.824	0.355	0.355	0.000	0.000	0.000	0.000
478	A	490	ALA	0	0.008	0.009	34.405	-0.311	-0.311	0.000	0.000	0.000	0.000
479	A	491	PHE	0	-0.001	-0.007	34.999	0.345	0.345	0.000	0.000	0.000	0.000
480	A	492	HIS	0	-0.032	-0.041	35.390	-0.415	-0.415	0.000	0.000	0.000	0.000
481	A	493	ARG	1	0.822	0.933	32.973	9.767	9.767	0.000	0.000	0.000	0.000
482	A	494	SER	0	0.004	-0.001	37.214	-0.101	-0.101	0.000	0.000	0.000	0.000
483	A	495	SER	0	0.008	0.002	39.613	-0.040	-0.040	0.000	0.000	0.000	0.000
484	A	496	SER	0	0.021	0.009	35.521	-0.067	-0.067	0.000	0.000	0.000	0.000
485	A	497	GLU	-1	-0.942	-0.957	36.245	-8.013	-8.013	0.000	0.000	0.000	0.000
486	A	498	LYS	1	0.889	0.941	32.318	9.536	9.536	0.000	0.000	0.000	0.000
487	A	499	ILE	0	-0.010	0.014	37.055	0.243	0.243	0.000	0.000	0.000	0.000
488	A	500	HIS	0	0.001	-0.007	38.538	-0.098	-0.098	0.000	0.000	0.000	0.000
489	A	501	SER	0	0.026	0.001	40.972	0.034	0.034	0.000	0.000	0.000	0.000
490	A	502	ASN	0	-0.015	-0.012	42.053	-0.045	-0.045	0.000	0.000	0.000	0.000
491	A	503	GLU	-1	-0.824	-0.906	42.545	-7.367	-7.367	0.000	0.000	0.000	0.000
492	A	504	ILE	0	-0.087	-0.029	40.179	-0.025	-0.025	0.000	0.000	0.000	0.000
493	A	505	SER	0	0.042	0.028	43.262	-0.026	-0.026	0.000	0.000	0.000	0.000
494	A	506	SER	0	-0.032	-0.022	44.520	0.100	0.100	0.000	0.000	0.000	0.000
495	A	507	ASP	-1	-0.898	-0.943	39.657	-8.024	-8.024	0.000	0.000	0.000	0.000
496	A	508	SER	0	-0.021	-0.018	39.411	-0.199	-0.199	0.000	0.000	0.000	0.000
497	A	509	ILE	0	-0.001	0.007	37.002	0.182	0.182	0.000	0.000	0.000	0.000
498	A	510	GLY	0	-0.085	-0.039	40.518	0.023	0.023	0.000	0.000	0.000	0.000
499	A	511	VAL	0	0.027	0.017	39.966	0.125	0.125	0.000	0.000	0.000	0.000
500	A	512	LEU	0	-0.054	-0.025	43.211	0.116	0.116	0.000	0.000	0.000	0.000
501	A	513	GLY	0	0.065	0.025	46.620	-0.061	-0.061	0.000	0.000	0.000	0.000
502	A	514	TYR	0	-0.008	-0.020	47.590	0.191	0.191	0.000	0.000	0.000	0.000
503	A	515	GLN	0	-0.038	-0.028	51.044	0.068	0.068	0.000	0.000	0.000	0.000
504	A	516	LYS	1	0.956	0.988	51.801	6.310	6.310	0.000	0.000	0.000	0.000
505	A	517	THR	0	-0.005	-0.019	56.544	-0.014	-0.014	0.000	0.000	0.000	0.000
506	A	518	VAL	0	0.012	0.006	56.130	0.085	0.085	0.000	0.000	0.000	0.000
507	A	519	ASP	-1	-0.854	-0.934	59.030	-5.356	-5.356	0.000	0.000	0.000	0.000
508	A	520	HIS	0	-0.013	0.010	61.357	0.057	0.057	0.000	0.000	0.000	0.000
509	A	521	THR	0	-0.008	-0.002	60.013	0.070	0.070	0.000	0.000	0.000	0.000
510	A	522	LYS	1	0.835	0.917	58.404	5.219	5.219	0.000	0.000	0.000	0.000
511	A	523	VAL	0	0.049	0.049	53.426	-0.053	-0.053	0.000	0.000	0.000	0.000
512	A	524	ASN	0	-0.033	-0.036	50.667	0.106	0.106	0.000	0.000	0.000	0.000
513	A	525	SER	0	-0.081	-0.060	48.248	-0.084	-0.084	0.000	0.000	0.000	0.000
514	A	526	LYS	1	0.978	0.979	45.232	7.026	7.026	0.000	0.000	0.000	0.000
515	A	527	LEU	0	0.017	0.019	41.882	-0.047	-0.047	0.000	0.000	0.000	0.000
516	A	528	SER	0	-0.029	-0.013	41.435	0.039	0.039	0.000	0.000	0.000	0.000
517	A	529	LEU	0	-0.023	0.005	35.593	-0.111	-0.111	0.000	0.000	0.000	0.000
518	A	530	PHE	0	-0.004	-0.010	36.835	0.072	0.072	0.000	0.000	0.000	0.000
519	A	531	PHE	0	-0.006	0.007	34.339	-0.312	-0.312	0.000	0.000	0.000	0.000
520	A	532	GLU	-1	-0.898	-0.953	31.701	-10.088	-10.088	0.000	0.000	0.000	0.000
521	A	533	ILE	0	-0.001	0.009	33.067	-0.223	-0.223	0.000	0.000	0.000	0.000
522	A	534	LYS	1	0.907	0.949	27.274	11.274	11.274	0.000	0.000	0.000	0.000
523	A	535	SER	-1	-0.819	-0.900	27.607	-10.088	-10.088	0.000	0.000	0.000	0.000

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