FMO DATABASE

FMODB ID: ZV4QN

Calculation Name: 1SGK-A-Xray372

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: 2023-09-24

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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9209753.481419
FMO2-HF: Nuclear repulsion	9010051.292815
FMO2-HF: Total energy	-199702.188604
FMO2-MP2: Total energy	-200289.167994

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.
-22.057	-31.138	33.111	-13.893	-10.136	-0.09

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 : 0 / q_Mulliken : 0.035 / q_NPA : 0.001

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	-0.917	-0.949	3.197	-2.514	-0.140	0.027	-1.246	-1.155	0.006
4	A	4	ASP	-1	-0.931	-0.951	1.870	-14.607	-17.919	12.736	-5.306	-4.118	-0.049
5	A	5	VAL	0	-0.072	-0.039	4.735	1.611	1.799	-0.001	-0.031	-0.156	0.000
6	A	6	VAL	0	0.004	0.012	6.726	0.996	0.996	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.854	-0.927	8.469	-1.062	-1.062	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.045	0.010	9.620	0.178	0.178	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.086	-0.036	12.112	0.151	0.151	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.899	0.944	14.683	0.642	0.642	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.012	0.004	13.471	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.031	-0.010	15.910	0.046	0.046	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.010	18.900	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.029	-0.004	21.160	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.936	-0.985	24.655	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.041	-0.029	27.801	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.023	-0.010	24.077	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.015	-0.001	27.345	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.037	-0.002	26.955	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.015	-0.007	29.082	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.877	0.929	29.443	0.163	0.163	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.048	0.042	31.674	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.080	-0.056	33.838	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.905	0.960	35.006	0.152	0.152	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.068	0.039	38.844	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.015	0.017	42.625	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.064	-0.049	38.610	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.007	0.005	39.590	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.789	-0.889	40.785	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.128	-0.077	40.265	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.059	0.041	33.538	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.008	-0.016	36.921	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.861	0.936	39.075	0.073	0.073	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.010	0.011	35.786	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.035	-0.003	29.785	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.019	-0.024	31.594	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.936	0.984	27.659	0.098	0.098	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.026	0.018	30.264	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.998	0.966	32.438	0.065	0.065	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.005	0.022	34.962	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.059	0.022	33.263	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.018	-0.007	27.874	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.068	-0.046	27.483	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.048	0.033	25.351	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.039	0.024	22.089	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.028	-0.002	23.615	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.835	-0.918	18.784	-0.320	-0.320	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.862	-0.959	21.303	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.833	-0.917	16.242	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.019	-0.003	13.762	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.799	0.935	19.434	0.186	0.186	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.040	-0.002	21.894	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.031	-0.020	23.565	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.012	0.004	21.449	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.063	-0.021	24.988	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.036	0.023	25.159	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.782	-0.903	25.842	-0.276	-0.276	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.016	0.017	27.699	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.963	0.974	30.464	0.141	0.141	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.019	-0.007	33.604	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.805	-0.883	29.737	-0.241	-0.241	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.045	-0.022	31.553	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.012	-0.018	32.477	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.044	0.038	34.663	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.029	-0.002	28.208	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.064	-0.043	34.161	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.027	0.013	37.321	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.887	-0.944	38.618	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.016	-0.019	35.877	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.942	-0.966	39.241	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.140	-0.057	42.370	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.000	0.010	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.020	-0.007	40.144	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.028	-0.016	42.148	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.030	0.020	43.783	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.941	0.971	44.316	0.082	0.082	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.080	0.033	40.961	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.012	-0.010	40.516	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.024	39.533	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.041	0.002	34.760	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.006	0.009	34.328	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	LYS	1	1.000	0.992	32.940	0.114	0.114	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.049	-0.025	29.256	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.028	-0.002	30.293	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.034	0.002	24.212	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.011	0.019	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.041	0.025	28.837	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.044	0.033	23.994	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.005	0.000	22.015	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.820	0.920	13.878	0.353	0.353	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	0.010	18.578	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	-0.016	11.309	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	0.002	14.538	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.010	-0.010	10.552	-0.181	-0.181	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.823	0.907	7.687	2.504	2.504	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.034	-0.027	9.098	0.045	0.045	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.854	-0.926	11.574	-0.786	-0.786	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.011	0.014	11.032	0.140	0.140	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.089	0.024	10.780	-0.228	-0.228	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.861	-0.934	11.111	-0.341	-0.341	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.084	-0.040	6.172	0.055	0.055	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.046	0.022	6.389	-0.418	-0.418	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.856	0.950	7.262	0.278	0.278	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.864	0.944	5.491	2.041	2.041	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.873	-0.955	1.806	-10.181	-18.878	20.312	-7.010	-4.604	-0.044
106	A	106	LEU	0	-0.039	0.005	3.441	0.450	0.816	0.037	-0.300	-0.103	-0.003
107	A	107	GLY	0	-0.014	0.003	5.960	0.634	0.634	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.053	-0.024	7.557	-0.121	-0.121	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.016	0.035	10.791	0.101	0.101	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.007	-0.009	9.823	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.075	-0.049	13.457	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.874	-0.940	16.737	0.049	0.049	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.040	0.016	16.091	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.015	0.017	11.855	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.034	-0.008	15.163	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.967	-0.984	18.080	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.009	-0.017	13.882	0.078	0.078	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.007	0.020	14.835	0.039	0.039	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.031	-0.035	16.758	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.034	-0.021	17.482	0.045	0.045	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.904	-0.972	18.860	0.063	0.063	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.945	-0.988	14.451	0.317	0.317	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.072	0.058	11.788	0.039	0.039	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.031	-0.022	14.797	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.859	0.954	16.713	-0.190	-0.190	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.803	0.900	7.344	-0.536	-0.536	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.016	0.007	7.793	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.043	0.018	13.087	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.899	-0.948	15.276	-0.151	-0.151	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.015	-0.003	17.360	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.069	-0.017	19.925	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.040	-0.037	21.435	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.884	0.931	21.037	0.135	0.135	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.001	0.016	15.301	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.046	-0.005	18.727	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.008	0.007	13.825	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.000	-0.006	16.220	0.067	0.067	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.077	0.042	14.745	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.003	-0.004	16.918	0.076	0.076	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	0.003	20.167	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.019	-0.001	23.325	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.921	-0.954	21.689	-0.480	-0.480	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.063	-0.034	24.866	0.028	0.028	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.012	26.185	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.019	-0.019	25.213	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.062	-0.024	25.361	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.011	0.001	21.432	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.896	-0.960	20.491	-0.388	-0.388	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.037	-0.034	20.623	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.051	0.029	17.645	0.037	0.037	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.005	-0.025	20.065	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.085	0.069	20.635	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.022	-0.030	22.393	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.870	-0.919	25.102	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.010	-0.023	22.249	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.014	-0.004	25.612	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.815	0.902	27.473	0.069	0.069	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.060	-0.028	28.676	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.043	-0.016	27.809	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.025	-0.009	31.148	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.037	-0.014	33.791	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.940	-0.964	35.911	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.024	-0.015	37.699	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.927	-0.952	36.427	-0.127	-0.127	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.031	-0.025	39.519	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.033	0.031	40.984	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.015	-0.024	39.198	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.880	-0.937	44.651	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.068	-0.036	46.857	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.901	0.944	45.537	0.095	0.095	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.016	0.019	49.585	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.841	0.939	49.531	0.087	0.087	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.867	0.919	50.935	0.069	0.069	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.003	49.220	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.010	-0.017	42.357	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.772	-0.853	45.043	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.024	0.004	45.941	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.013	0.010	39.939	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.066	0.005	40.034	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.927	-0.942	42.894	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.019	-0.026	37.602	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.044	-0.033	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.000	0.008	39.380	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.030	-0.021	40.952	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.030	-0.003	36.680	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.164	-0.036	38.454	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.009	0.008	40.537	0.007	0.007	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.019	-0.017	42.648	0.002	0.002	0.000	0.000	0.000	0.000
189	A	202	ILE	0	0.009	0.002	44.226	0.006	0.006	0.000	0.000	0.000	0.000
190	A	203	ASN	0	0.004	-0.023	44.613	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.008	0.001	47.499	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.826	-0.907	49.846	-0.079	-0.079	0.000	0.000	0.000	0.000
193	A	206	TRP	0	0.052	-0.027	47.990	0.003	0.003	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.863	-0.908	52.503	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.023	0.013	55.237	0.003	0.003	0.000	0.000	0.000	0.000
196	A	209	ILE	0	-0.029	-0.005	52.364	0.002	0.002	0.000	0.000	0.000	0.000
197	A	210	ARG	1	0.750	0.871	50.668	0.084	0.084	0.000	0.000	0.000	0.000
198	A	211	ASP	-1	-0.840	-0.917	56.970	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.862	0.929	59.802	0.067	0.067	0.000	0.000	0.000	0.000
200	A	213	THR	0	-0.006	-0.025	57.803	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.886	0.958	60.437	0.058	0.058	0.000	0.000	0.000	0.000
202	A	215	THR	0	0.010	0.006	62.592	0.002	0.002	0.000	0.000	0.000	0.000
203	A	216	LYS	1	0.859	0.923	62.035	0.062	0.062	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.034	-0.003	60.436	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.918	-0.981	64.832	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	219	SER	0	0.010	0.008	67.985	0.002	0.002	0.000	0.000	0.000	0.000
207	A	220	LEU	0	-0.017	-0.017	64.788	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	LYS	1	0.922	0.965	65.660	0.054	0.054	0.000	0.000	0.000	0.000
209	A	222	GLU	-1	-0.991	-0.984	70.533	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	223	HIS	0	0.060	0.015	72.360	0.001	0.001	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.005	0.005	74.337	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	PRO	0	0.042	-0.003	74.529	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	ILE	0	0.029	0.043	68.993	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.922	0.954	72.728	0.042	0.042	0.000	0.000	0.000	0.000
215	A	228	ASN	0	-0.062	-0.022	74.356	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	LYS	1	0.896	0.967	71.500	0.047	0.047	0.000	0.000	0.000	0.000
217	A	230	MET	0	-0.051	-0.045	69.620	0.000	0.000	0.000	0.000	0.000	0.000
218	A	231	SER	0	-0.069	-0.018	72.865	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.946	-0.976	74.975	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.064	-0.017	70.145	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.024	-0.021	70.790	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	ASN	0	-0.036	-0.014	70.798	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.959	0.984	70.908	0.042	0.042	0.000	0.000	0.000	0.000
224	A	237	THR	0	0.035	0.013	65.932	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	VAL	0	-0.058	-0.004	67.681	0.002	0.002	0.000	0.000	0.000	0.000
226	A	239	SER	0	0.006	-0.008	66.418	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.816	-0.923	59.210	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.953	-0.969	63.766	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	242	LYS	1	1.031	1.015	65.334	0.047	0.047	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.007	-0.007	64.124	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.941	0.963	62.295	0.059	0.059	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.002	0.022	63.982	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	TYR	0	-0.065	-0.037	67.356	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.026	0.006	62.358	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.901	-0.960	63.530	-0.061	-0.061	0.000	0.000	0.000	0.000
236	A	249	GLU	-1	-0.906	-0.950	65.570	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.055	-0.031	65.564	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	HIS	0	0.050	0.027	61.431	0.002	0.002	0.000	0.000	0.000	0.000
239	A	252	GLN	0	-0.016	-0.013	65.651	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.012	-0.005	68.036	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ALA	0	-0.040	-0.028	66.332	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.023	-0.008	63.381	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.979	-0.983	66.741	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	257	HIS	0	-0.016	0.002	68.249	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.008	-0.019	68.618	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.890	-0.946	66.431	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.045	-0.036	62.995	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.044	0.011	64.829	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.873	-0.930	61.704	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.039	0.008	58.227	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	LYS	1	0.936	0.992	61.254	0.054	0.054	0.000	0.000	0.000	0.000
252	A	265	THR	0	-0.093	-0.044	62.409	0.001	0.001	0.000	0.000	0.000	0.000
253	A	266	VAL	0	-0.058	-0.018	57.797	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.065	-0.041	57.746	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.015	0.022	59.540	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	THR	0	-0.062	-0.028	58.691	0.001	0.001	0.000	0.000	0.000	0.000
257	A	270	ASN	0	0.039	0.019	52.548	0.000	0.000	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.058	0.027	54.848	0.001	0.001	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.058	0.022	51.046	0.001	0.001	0.000	0.000	0.000	0.000
260	A	273	PHE	0	-0.052	0.010	52.059	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	ALA	0	0.030	0.018	56.468	0.002	0.002	0.000	0.000	0.000	0.000
262	A	275	GLY	0	0.101	0.025	59.154	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	ALA	0	0.010	-0.001	60.122	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	ASN	0	-0.047	-0.018	55.372	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	TYR	0	-0.023	-0.027	56.484	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	ALA	0	-0.014	-0.007	58.395	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	ALA	0	-0.016	-0.011	56.300	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	TRP	0	0.001	-0.002	49.898	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.031	-0.024	55.568	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	VAL	0	0.005	-0.003	58.173	0.001	0.001	0.000	0.000	0.000	0.000
271	A	284	ASN	0	0.016	0.009	51.931	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	285	VAL	0	0.027	0.010	53.368	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.030	-0.023	55.128	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.034	-0.014	55.995	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	288	VAL	0	-0.048	-0.020	51.720	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	289	ILE	0	-0.057	-0.015	52.911	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	290	ASP	-1	-0.740	-0.846	55.176	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	291	SER	0	-0.018	-0.040	57.070	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	292	GLU	-1	-0.892	-0.947	53.027	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	293	THR	0	-0.044	-0.036	51.695	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	294	ALA	0	-0.018	-0.004	53.710	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	295	ASP	-1	-0.929	-0.946	56.275	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	296	ASN	0	-0.074	-0.039	49.823	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	297	LEU	0	0.060	0.019	49.112	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.723	-0.875	43.291	-0.112	-0.112	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.901	0.943	46.825	0.072	0.072	0.000	0.000	0.000	0.000
287	A	300	THR	0	0.010	0.010	48.851	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	THR	0	-0.007	-0.008	44.993	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	302	ALA	0	-0.018	-0.004	44.712	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	303	ALA	0	0.003	0.019	45.720	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	304	LEU	0	-0.006	-0.024	48.319	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	305	SER	0	-0.094	-0.051	43.374	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	306	ILE	0	-0.040	-0.010	42.858	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.036	0.008	45.176	0.001	0.001	0.000	0.000	0.000	0.000
295	A	308	PRO	0	-0.029	-0.010	47.223	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	309	GLY	0	0.025	-0.014	48.278	0.004	0.004	0.000	0.000	0.000	0.000
297	A	310	ILE	0	0.056	0.036	46.613	0.003	0.003	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.009	-0.003	48.701	0.001	0.001	0.000	0.000	0.000	0.000
299	A	312	SER	0	-0.025	-0.047	49.231	0.001	0.001	0.000	0.000	0.000	0.000
300	A	313	VAL	0	0.012	0.026	51.860	0.002	0.002	0.000	0.000	0.000	0.000
301	A	314	MET	0	-0.037	-0.002	46.061	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	GLY	0	0.032	0.020	51.042	0.000	0.000	0.000	0.000	0.000	0.000
303	A	316	ILE	0	-0.063	-0.028	45.346	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	317	ALA	0	-0.008	-0.013	47.832	0.001	0.001	0.000	0.000	0.000	0.000
305	A	318	ASP	-1	-0.934	-0.969	46.459	-0.103	-0.103	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.037	-0.013	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	320	ALA	0	-0.016	-0.004	43.920	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	321	VAL	0	0.013	-0.005	45.157	0.001	0.001	0.000	0.000	0.000	0.000
309	A	322	HIS	0	-0.052	-0.046	47.886	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	HIS	0	0.007	0.034	51.591	0.003	0.003	0.000	0.000	0.000	0.000
311	A	324	ASN	0	-0.018	-0.012	50.076	0.001	0.001	0.000	0.000	0.000	0.000
312	A	325	THR	0	0.037	0.017	51.833	0.002	0.002	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.794	-0.920	53.852	-0.081	-0.081	0.000	0.000	0.000	0.000
314	A	327	GLU	-1	-0.817	-0.893	55.800	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	328	ILE	0	0.028	0.002	56.619	0.001	0.001	0.000	0.000	0.000	0.000
316	A	329	VAL	0	0.021	0.027	52.429	0.000	0.000	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.007	0.007	55.341	0.000	0.000	0.000	0.000	0.000	0.000
318	A	331	GLN	0	-0.073	-0.060	57.910	0.001	0.001	0.000	0.000	0.000	0.000
319	A	332	SER	0	-0.012	-0.010	55.347	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	ILE	0	0.032	0.019	53.044	0.001	0.001	0.000	0.000	0.000	0.000
321	A	334	ALA	0	0.004	-0.002	56.844	0.001	0.001	0.000	0.000	0.000	0.000
322	A	335	LEU	0	-0.018	-0.001	60.351	0.002	0.002	0.000	0.000	0.000	0.000
323	A	336	SER	0	0.027	-0.001	55.773	0.002	0.002	0.000	0.000	0.000	0.000
324	A	337	SER	0	-0.044	-0.018	58.855	0.002	0.002	0.000	0.000	0.000	0.000
325	A	338	LEU	0	-0.039	-0.036	60.048	0.002	0.002	0.000	0.000	0.000	0.000
326	A	339	MET	0	-0.031	-0.004	60.882	0.001	0.001	0.000	0.000	0.000	0.000
327	A	340	VAL	0	0.065	0.050	57.518	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.044	-0.029	60.742	0.001	0.001	0.000	0.000	0.000	0.000
329	A	342	GLN	0	0.017	0.003	63.769	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.021	0.011	61.333	0.001	0.001	0.000	0.000	0.000	0.000
331	A	344	ILE	0	0.013	0.027	60.353	0.001	0.001	0.000	0.000	0.000	0.000
332	A	345	PRO	0	-0.021	0.005	63.129	0.001	0.001	0.000	0.000	0.000	0.000
333	A	346	LEU	0	-0.102	-0.046	65.494	0.001	0.001	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.042	-0.031	61.040	0.001	0.001	0.000	0.000	0.000	0.000
335	A	348	GLY	0	0.102	0.062	61.239	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	349	GLU	-1	-0.982	-0.985	59.677	-0.059	-0.059	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.040	-0.019	59.217	0.000	0.000	0.000	0.000	0.000	0.000
338	A	351	VAL	0	-0.022	-0.004	63.137	0.001	0.001	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.806	-0.918	63.101	-0.053	-0.053	0.000	0.000	0.000	0.000
340	A	353	ILE	0	-0.074	-0.062	63.002	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	354	GLY	0	-0.032	-0.011	63.088	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	355	PHE	0	0.058	0.032	54.221	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	356	ALA	0	0.007	0.008	58.615	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	ALA	0	-0.020	-0.018	59.152	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	358	TYR	0	0.008	0.004	55.959	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	359	ASN	0	0.021	-0.010	54.490	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	360	PHE	0	-0.032	0.008	53.883	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	361	VAL	0	0.003	-0.015	53.969	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	362	GLU	-1	-0.907	-0.959	52.439	-0.080	-0.080	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.004	0.007	49.073	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	364	ILE	0	0.011	0.005	48.928	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.001	0.003	49.473	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	366	ASN	0	-0.036	-0.011	44.522	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	367	LEU	0	0.056	0.016	44.685	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	368	PHE	0	-0.032	-0.027	45.172	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	369	GLN	0	-0.025	-0.017	44.523	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	370	VAL	0	0.006	0.028	39.890	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	371	VAL	0	0.006	-0.013	40.676	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	372	HIS	0	0.043	0.007	41.940	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	373	ASN	0	-0.009	0.000	37.699	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	374	SER	0	-0.028	-0.017	37.417	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	375	TYR	0	-0.035	-0.021	37.896	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	376	ASN	0	-0.004	0.011	40.088	0.003	0.003	0.000	0.000	0.000	0.000
364	A	377	ARG	1	0.834	0.937	31.918	0.205	0.205	0.000	0.000	0.000	0.000
365	A	378	PRO	0	-0.008	-0.002	32.614	0.003	0.003	0.000	0.000	0.000	0.000
366	A	379	ALA	0	0.063	0.034	33.185	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	380	TYR	0	-0.044	-0.024	28.271	0.009	0.009	0.000	0.000	0.000	0.000
368	A	381	SER	0	0.053	0.025	34.473	0.002	0.002	0.000	0.000	0.000	0.000
369	A	382	PRO	0	0.082	0.019	36.462	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	383	GLY	0	0.020	0.017	36.728	0.007	0.007	0.000	0.000	0.000	0.000
371	A	384	HIS	1	0.873	0.947	34.400	0.168	0.168	0.000	0.000	0.000	0.000
372	A	385	LYS	1	0.966	0.997	28.850	0.231	0.231	0.000	0.000	0.000	0.000
373	A	386	THR	0	0.016	-0.007	27.023	0.009	0.009	0.000	0.000	0.000	0.000
374	A	387	GLN	0	0.029	0.027	30.201	0.016	0.016	0.000	0.000	0.000	0.000
375	A	388	PRO	0	-0.003	-0.010	33.214	0.008	0.008	0.000	0.000	0.000	0.000
376	A	389	PHE	0	-0.041	-0.020	35.799	0.005	0.005	0.000	0.000	0.000	0.000
377	A	390	LEU	0	0.000	-0.010	38.207	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	HIS	0	0.046	0.016	41.634	0.003	0.003	0.000	0.000	0.000	0.000
379	A	392	ASP	-1	-0.812	-0.872	45.136	-0.094	-0.094	0.000	0.000	0.000	0.000
380	A	393	GLY	0	0.079	0.049	45.977	0.004	0.004	0.000	0.000	0.000	0.000
381	A	394	TYR	0	-0.069	-0.053	42.546	0.000	0.000	0.000	0.000	0.000	0.000
382	A	395	ALA	0	0.039	0.020	37.937	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	396	VAL	0	-0.042	-0.023	37.274	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	SER	0	0.005	-0.002	32.922	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	398	TRP	0	-0.004	0.011	30.734	0.008	0.008	0.000	0.000	0.000	0.000
386	A	399	ASN	0	-0.035	-0.030	26.962	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	400	THR	0	0.006	-0.024	23.985	-0.025	-0.025	0.000	0.000	0.000	0.000
388	A	401	VAL	0	0.061	0.006	24.943	0.025	0.025	0.000	0.000	0.000	0.000
389	A	402	GLU	-1	-0.768	-0.846	23.983	-0.280	-0.280	0.000	0.000	0.000	0.000
390	A	403	ASP	-1	-0.753	-0.846	26.084	-0.237	-0.237	0.000	0.000	0.000	0.000
391	A	404	SER	0	-0.060	-0.045	29.016	0.019	0.019	0.000	0.000	0.000	0.000
392	A	405	ILE	0	-0.048	-0.026	26.901	0.013	0.013	0.000	0.000	0.000	0.000
393	A	406	ILE	0	0.022	0.025	30.610	0.001	0.001	0.000	0.000	0.000	0.000
394	A	407	ARG	1	0.796	0.877	25.073	0.278	0.278	0.000	0.000	0.000	0.000
395	A	408	THR	0	0.050	0.009	31.032	0.014	0.014	0.000	0.000	0.000	0.000
396	A	409	GLY	0	-0.025	-0.018	31.971	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	410	PHE	0	-0.026	-0.017	30.729	0.000	0.000	0.000	0.000	0.000	0.000
398	A	411	GLN	0	-0.036	-0.010	33.284	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	GLY	0	0.023	0.000	32.625	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	413	GLU	-1	-0.883	-0.925	31.755	-0.117	-0.117	0.000	0.000	0.000	0.000
401	A	414	SER	0	-0.024	-0.030	30.465	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	415	GLY	0	0.002	0.000	30.120	0.014	0.014	0.000	0.000	0.000	0.000
403	A	416	HIS	0	-0.029	0.004	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	417	ASP	-1	-0.831	-0.896	29.089	-0.187	-0.187	0.000	0.000	0.000	0.000
405	A	418	ILE	0	-0.019	-0.005	31.645	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	419	LYS	1	0.957	0.984	30.042	0.236	0.236	0.000	0.000	0.000	0.000
407	A	420	ILE	0	0.004	-0.010	34.317	0.004	0.004	0.000	0.000	0.000	0.000
408	A	421	THR	0	-0.018	-0.021	37.684	0.002	0.002	0.000	0.000	0.000	0.000
409	A	422	ALA	0	0.019	0.003	39.760	0.001	0.001	0.000	0.000	0.000	0.000
410	A	423	GLU	-1	-0.908	-0.957	42.181	-0.107	-0.107	0.000	0.000	0.000	0.000
411	A	424	ASN	0	-0.032	-0.016	43.616	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	THR	0	0.024	0.020	46.220	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	426	PRO	0	-0.009	-0.012	47.109	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	427	LEU	0	0.053	0.041	46.615	0.005	0.005	0.000	0.000	0.000	0.000
415	A	428	PRO	0	-0.052	-0.020	46.443	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	429	ILE	0	0.036	0.041	42.845	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	430	ALA	0	-0.057	-0.042	46.126	0.003	0.003	0.000	0.000	0.000	0.000
418	A	431	GLY	0	-0.024	-0.051	45.915	0.004	0.004	0.000	0.000	0.000	0.000
419	A	432	VAL	0	-0.013	0.009	40.803	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	LEU	0	-0.024	-0.007	44.262	0.005	0.005	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.016	-0.008	39.774	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	435	PRO	0	0.064	0.052	39.857	0.006	0.006	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.082	-0.064	41.790	0.000	0.000	0.000	0.000	0.000	0.000
424	A	437	ILE	0	0.076	0.042	40.846	0.001	0.001	0.000	0.000	0.000	0.000
425	A	438	PRO	0	0.010	0.010	43.033	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	439	GLY	0	0.021	0.023	42.845	0.001	0.001	0.000	0.000	0.000	0.000
427	A	440	LYS	1	0.819	0.865	39.540	0.088	0.088	0.000	0.000	0.000	0.000
428	A	441	LEU	0	-0.037	-0.020	37.063	-0.009	-0.009	0.000	0.000	0.000	0.000
429	A	442	ASP	-1	-0.793	-0.876	39.905	-0.081	-0.081	0.000	0.000	0.000	0.000
430	A	443	VAL	0	0.030	0.009	39.767	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	444	ASN	0	0.056	0.036	37.609	0.011	0.011	0.000	0.000	0.000	0.000
432	A	445	LYS	1	0.933	0.945	39.896	0.069	0.069	0.000	0.000	0.000	0.000
433	A	446	SER	0	-0.076	-0.041	40.745	0.002	0.002	0.000	0.000	0.000	0.000
434	A	447	LYS	1	0.822	0.890	32.332	0.123	0.123	0.000	0.000	0.000	0.000
435	A	448	THR	0	0.057	0.058	36.502	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	449	HIS	0	-0.142	-0.088	34.709	0.014	0.014	0.000	0.000	0.000	0.000
437	A	450	ILE	0	0.064	0.040	38.211	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.018	-0.009	35.425	0.010	0.010	0.000	0.000	0.000	0.000
439	A	452	VAL	0	0.055	0.023	37.593	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	453	ASN	0	0.034	0.023	37.202	0.001	0.001	0.000	0.000	0.000	0.000
441	A	454	GLY	0	0.025	0.020	35.901	0.003	0.003	0.000	0.000	0.000	0.000
442	A	455	ARG	1	0.940	0.976	36.821	0.083	0.083	0.000	0.000	0.000	0.000
443	A	456	LYS	1	0.947	0.977	35.493	0.106	0.106	0.000	0.000	0.000	0.000
444	A	457	ILE	0	-0.037	0.001	39.543	0.008	0.008	0.000	0.000	0.000	0.000
445	A	458	ARG	1	0.966	0.974	40.732	0.079	0.079	0.000	0.000	0.000	0.000
446	A	459	MET	0	0.059	0.044	41.881	0.004	0.004	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.802	0.900	44.915	0.071	0.071	0.000	0.000	0.000	0.000
448	A	461	CYS	0	-0.034	-0.010	44.323	0.003	0.003	0.000	0.000	0.000	0.000
449	A	462	ARG	1	0.991	0.993	47.636	0.071	0.071	0.000	0.000	0.000	0.000
450	A	463	ALA	0	0.047	0.033	49.512	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	464	ILE	0	-0.067	-0.042	50.429	0.003	0.003	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.933	-0.958	51.851	-0.070	-0.070	0.000	0.000	0.000	0.000
453	A	466	GLY	0	0.067	0.028	51.003	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	467	ASP	-1	-0.912	-0.937	46.646	-0.084	-0.084	0.000	0.000	0.000	0.000
455	A	468	VAL	0	0.017	0.011	46.223	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	469	THR	0	-0.039	-0.030	44.723	0.005	0.005	0.000	0.000	0.000	0.000
457	A	470	PHE	0	-0.042	-0.017	45.918	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	472	ARG	1	0.991	0.995	46.365	0.069	0.069	0.000	0.000	0.000	0.000
459	A	473	PRO	0	0.080	0.045	44.910	0.002	0.002	0.000	0.000	0.000	0.000
460	A	474	LYS	1	0.857	0.903	46.308	0.072	0.072	0.000	0.000	0.000	0.000
461	A	475	SER	0	-0.031	-0.006	46.571	0.004	0.004	0.000	0.000	0.000	0.000
462	A	476	PRO	0	0.032	0.007	47.532	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	477	VAL	0	0.008	0.013	42.927	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	478	TYR	0	-0.013	-0.010	45.363	0.003	0.003	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.009	-0.006	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	480	GLY	0	0.022	0.008	42.275	0.006	0.006	0.000	0.000	0.000	0.000
467	A	481	ASN	0	0.041	0.034	41.649	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	482	GLY	0	0.024	0.019	39.947	0.005	0.005	0.000	0.000	0.000	0.000
469	A	483	VAL	0	-0.095	-0.043	40.492	0.002	0.002	0.000	0.000	0.000	0.000
470	A	484	HIS	0	0.029	0.014	34.364	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	485	ALA	0	0.012	-0.015	37.570	0.005	0.005	0.000	0.000	0.000	0.000
472	A	486	ASN	0	-0.031	-0.006	32.316	-0.016	-0.016	0.000	0.000	0.000	0.000
473	A	487	LEU	0	-0.056	-0.027	35.243	0.011	0.011	0.000	0.000	0.000	0.000
474	A	488	HIS	0	-0.024	-0.014	30.788	0.000	0.000	0.000	0.000	0.000	0.000
475	A	489	VAL	0	-0.004	-0.016	34.836	0.014	0.014	0.000	0.000	0.000	0.000
476	A	490	ALA	0	0.009	0.010	34.379	-0.009	-0.009	0.000	0.000	0.000	0.000
477	A	491	PHE	0	-0.001	-0.008	34.930	0.010	0.010	0.000	0.000	0.000	0.000
478	A	492	HIS	0	-0.029	-0.039	35.402	-0.008	-0.008	0.000	0.000	0.000	0.000
479	A	493	ARG	1	0.813	0.929	33.001	0.146	0.146	0.000	0.000	0.000	0.000
480	A	494	SER	0	0.013	0.003	37.234	0.001	0.001	0.000	0.000	0.000	0.000
481	A	495	SER	0	0.016	0.007	39.629	0.004	0.004	0.000	0.000	0.000	0.000
482	A	496	SER	0	0.019	0.009	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	497	GLU	-1	-0.934	-0.953	36.259	-0.085	-0.085	0.000	0.000	0.000	0.000
484	A	498	LYS	1	0.906	0.945	32.357	0.129	0.129	0.000	0.000	0.000	0.000
485	A	499	ILE	0	-0.007	0.017	37.080	0.006	0.006	0.000	0.000	0.000	0.000
486	A	500	HIS	0	-0.016	-0.009	38.559	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	501	SER	0	0.040	0.007	40.994	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ASN	0	-0.018	-0.020	42.077	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	503	GLU	-1	-0.818	-0.903	42.566	-0.088	-0.088	0.000	0.000	0.000	0.000
490	A	504	ILE	0	-0.086	-0.028	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	505	SER	0	0.046	0.030	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	506	SER	0	-0.029	-0.020	44.628	0.001	0.001	0.000	0.000	0.000	0.000
493	A	507	ASP	-1	-0.898	-0.944	39.689	-0.134	-0.134	0.000	0.000	0.000	0.000
494	A	508	SER	0	-0.022	-0.018	39.561	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	509	ILE	0	-0.004	0.006	37.085	0.008	0.008	0.000	0.000	0.000	0.000
496	A	510	GLY	0	-0.085	-0.039	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	511	VAL	0	0.025	0.017	40.099	0.006	0.006	0.000	0.000	0.000	0.000
498	A	512	LEU	0	-0.055	-0.026	43.340	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	GLY	0	0.068	0.026	46.747	0.000	0.000	0.000	0.000	0.000	0.000
500	A	514	TYR	0	-0.004	-0.018	47.749	0.006	0.006	0.000	0.000	0.000	0.000
501	A	515	GLN	0	-0.041	-0.030	51.206	0.001	0.001	0.000	0.000	0.000	0.000
502	A	516	LYS	1	0.957	0.990	52.036	0.087	0.087	0.000	0.000	0.000	0.000
503	A	517	THR	0	-0.006	-0.019	56.736	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	VAL	0	0.013	0.006	56.368	0.002	0.002	0.000	0.000	0.000	0.000
505	A	519	ASP	-1	-0.856	-0.935	59.251	-0.063	-0.063	0.000	0.000	0.000	0.000
506	A	520	HIS	0	-0.011	0.010	61.582	0.002	0.002	0.000	0.000	0.000	0.000
507	A	521	THR	0	-0.008	-0.001	60.194	0.002	0.002	0.000	0.000	0.000	0.000
508	A	522	LYS	1	0.835	0.917	58.548	0.056	0.056	0.000	0.000	0.000	0.000
509	A	523	VAL	0	0.049	0.049	53.618	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	ASN	0	-0.035	-0.037	50.815	0.003	0.003	0.000	0.000	0.000	0.000
511	A	525	SER	0	-0.079	-0.059	48.456	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	526	LYS	1	0.976	0.976	45.372	0.105	0.105	0.000	0.000	0.000	0.000
513	A	527	LEU	0	0.017	0.021	42.082	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	528	SER	0	-0.028	-0.014	41.624	0.003	0.003	0.000	0.000	0.000	0.000
515	A	529	LEU	0	-0.022	0.007	35.786	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	530	PHE	0	-0.004	-0.010	37.044	0.004	0.004	0.000	0.000	0.000	0.000
517	A	531	PHE	0	-0.001	0.010	34.484	-0.012	-0.012	0.000	0.000	0.000	0.000
518	A	532	GLU	-1	-0.892	-0.949	31.731	-0.213	-0.213	0.000	0.000	0.000	0.000
519	A	533	ILE	0	0.009	0.017	33.097	-0.007	-0.007	0.000	0.000	0.000	0.000
520	A	534	LYS	1	0.939	0.965	27.299	0.254	0.254	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.047	0.034	27.685	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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