FMO DATABASE

FMODB ID: QVR3Y

Calculation Name: 3HRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HRI

Chain ID: A

ChEMBL ID:

UniProt ID: Q584V0

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	OptAll
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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6780612.923509
FMO2-HF: Nuclear repulsion	6616000.88932
FMO2-HF: Total energy	-164612.034189
FMO2-MP2: Total energy	-165089.868155

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:47:MET)

Summations of interaction energy for fragment #1(A:47:MET)

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.
-9.233	-5.009	2.058	-2.549	-3.733	-0.016

Interaction energy analysis for fragmet #1(A:47:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.010

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	49	GLU	-1	-0.919	-0.962	2.662	-7.637	-3.983	0.595	-2.127	-2.122	-0.011
4	A	50	THR	0	-0.041	-0.025	2.378	-0.627	-0.171	1.464	-0.418	-1.502	-0.005
5	A	51	GLU	-1	-0.957	-0.968	5.189	-0.439	-0.325	-0.001	-0.004	-0.109	0.000
6	A	52	PRO	0	-0.007	0.011	8.956	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	53	VAL	0	0.032	0.005	12.104	0.048	0.048	0.000	0.000	0.000	0.000
8	A	54	GLN	0	0.009	-0.009	13.991	0.193	0.193	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.011	-0.011	16.190	0.064	0.064	0.000	0.000	0.000	0.000
10	A	56	CYS	0	-0.017	0.001	16.055	0.055	0.055	0.000	0.000	0.000	0.000
11	A	57	ARG	1	0.719	0.820	16.149	0.336	0.336	0.000	0.000	0.000	0.000
12	A	58	ASP	-1	-0.817	-0.909	11.325	-0.945	-0.945	0.000	0.000	0.000	0.000
13	A	59	PHE	0	-0.041	-0.049	14.553	0.088	0.088	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.066	0.044	13.180	0.019	0.019	0.000	0.000	0.000	0.000
15	A	61	PRO	0	0.009	-0.024	15.165	0.038	0.038	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.947	-0.959	16.183	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	63	THR	0	0.060	0.022	17.457	0.008	0.008	0.000	0.000	0.000	0.000
18	A	64	MET	0	-0.024	-0.015	19.002	0.008	0.008	0.000	0.000	0.000	0.000
19	A	65	ARG	1	0.821	0.922	20.361	0.156	0.156	0.000	0.000	0.000	0.000
20	A	66	LEU	0	0.029	0.024	22.898	0.013	0.013	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.898	0.966	21.125	0.323	0.323	0.000	0.000	0.000	0.000
22	A	68	LYS	1	0.898	0.950	24.716	0.159	0.159	0.000	0.000	0.000	0.000
23	A	69	TYR	0	0.065	0.039	26.611	0.011	0.011	0.000	0.000	0.000	0.000
24	A	70	LEU	0	0.007	0.013	27.934	0.007	0.007	0.000	0.000	0.000	0.000
25	A	71	PHE	0	0.007	-0.015	26.059	0.001	0.001	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.850	-0.934	30.149	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	73	VAL	0	-0.010	0.003	32.298	0.010	0.010	0.000	0.000	0.000	0.000
28	A	74	PHE	0	0.010	0.010	30.659	0.006	0.006	0.000	0.000	0.000	0.000
29	A	75	HIS	0	0.065	0.041	30.914	0.014	0.014	0.000	0.000	0.000	0.000
30	A	76	SER	0	-0.068	-0.037	35.592	0.009	0.009	0.000	0.000	0.000	0.000
31	A	77	THR	0	-0.049	-0.033	37.855	0.009	0.009	0.000	0.000	0.000	0.000
32	A	78	ALA	0	0.045	0.014	38.306	0.005	0.005	0.000	0.000	0.000	0.000
33	A	79	ARG	1	0.935	0.972	39.441	0.094	0.094	0.000	0.000	0.000	0.000
34	A	80	LYS	1	0.872	0.950	41.322	0.089	0.089	0.000	0.000	0.000	0.000
35	A	81	PHE	0	0.024	0.014	43.239	0.004	0.004	0.000	0.000	0.000	0.000
36	A	82	GLY	0	-0.035	0.000	44.410	0.002	0.002	0.000	0.000	0.000	0.000
37	A	83	PHE	0	-0.034	-0.032	41.483	0.001	0.001	0.000	0.000	0.000	0.000
38	A	84	GLU	-1	-0.909	-0.948	41.477	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	85	GLU	-1	-0.882	-0.949	33.277	-0.167	-0.167	0.000	0.000	0.000	0.000
40	A	86	TYR	0	-0.055	-0.028	36.742	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	87	ASP	-1	-0.704	-0.859	30.368	-0.231	-0.231	0.000	0.000	0.000	0.000
42	A	88	SER	0	-0.107	-0.067	32.692	0.016	0.016	0.000	0.000	0.000	0.000
43	A	89	PRO	0	0.039	0.021	30.526	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	90	VAL	0	0.051	0.022	25.318	0.008	0.008	0.000	0.000	0.000	0.000
45	A	91	LEU	0	-0.054	-0.003	27.272	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	92	GLU	-1	-0.728	-0.815	29.488	-0.178	-0.178	0.000	0.000	0.000	0.000
47	A	93	SER	0	-0.007	-0.011	32.977	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	94	GLU	-1	-0.779	-0.880	34.178	-0.221	-0.221	0.000	0.000	0.000	0.000
49	A	95	GLU	-1	-0.842	-0.923	35.626	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	96	LEU	0	-0.074	-0.030	36.398	0.008	0.008	0.000	0.000	0.000	0.000
51	A	97	TYR	0	0.034	-0.001	33.835	0.000	0.000	0.000	0.000	0.000	0.000
52	A	98	ILE	0	0.027	0.027	37.693	0.005	0.005	0.000	0.000	0.000	0.000
53	A	99	ARG	1	0.828	0.906	39.326	0.135	0.135	0.000	0.000	0.000	0.000
54	A	100	LYS	1	0.749	0.870	38.883	0.169	0.169	0.000	0.000	0.000	0.000
55	A	101	ALA	0	-0.034	-0.027	39.198	0.005	0.005	0.000	0.000	0.000	0.000
56	A	102	GLY	0	0.058	0.051	41.343	0.002	0.002	0.000	0.000	0.000	0.000
57	A	103	GLU	-1	-0.902	-0.984	38.756	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	104	GLU	-1	-0.872	-0.912	37.007	-0.189	-0.189	0.000	0.000	0.000	0.000
59	A	105	ILE	0	0.002	-0.001	34.726	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	106	THR	0	-0.042	-0.038	33.100	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	107	GLU	-1	-0.947	-0.956	31.421	-0.234	-0.234	0.000	0.000	0.000	0.000
62	A	108	GLN	0	-0.045	-0.017	30.048	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	109	MET	0	-0.025	-0.002	28.365	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	110	PHE	0	0.015	0.007	21.494	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	111	ASN	0	-0.002	-0.029	26.460	0.012	0.012	0.000	0.000	0.000	0.000
66	A	112	PHE	0	-0.028	-0.013	25.400	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	113	ILE	0	0.004	0.008	28.638	0.022	0.022	0.000	0.000	0.000	0.000
68	A	114	THR	0	-0.001	-0.007	29.598	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	115	LYS	1	0.861	0.914	31.686	0.211	0.211	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.045	0.044	33.213	0.013	0.013	0.000	0.000	0.000	0.000
71	A	117	GLY	0	0.018	0.002	34.646	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	118	HIS	0	-0.017	-0.005	35.042	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	119	ARG	1	0.927	0.942	33.299	0.208	0.208	0.000	0.000	0.000	0.000
74	A	120	VAL	0	-0.047	-0.021	29.738	0.014	0.014	0.000	0.000	0.000	0.000
75	A	121	ALA	0	0.059	0.028	29.116	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	122	LEU	0	-0.041	-0.010	23.218	0.012	0.012	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.803	0.906	27.848	0.248	0.248	0.000	0.000	0.000	0.000
78	A	124	PRO	0	0.049	0.032	29.341	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	125	GLU	-1	-0.822	-0.910	30.929	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	126	MET	0	-0.007	0.014	33.328	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	127	THR	0	0.043	0.020	34.750	0.002	0.002	0.000	0.000	0.000	0.000
82	A	128	PRO	0	0.014	0.016	36.672	0.008	0.008	0.000	0.000	0.000	0.000
83	A	129	SER	0	0.004	-0.030	35.001	0.003	0.003	0.000	0.000	0.000	0.000
84	A	130	LEU	0	-0.055	-0.007	37.324	0.006	0.006	0.000	0.000	0.000	0.000
85	A	131	ALA	0	0.021	0.003	39.671	0.007	0.007	0.000	0.000	0.000	0.000
86	A	132	ARG	1	0.806	0.870	36.154	0.180	0.180	0.000	0.000	0.000	0.000
87	A	133	GLN	0	-0.042	-0.022	37.587	0.010	0.010	0.000	0.000	0.000	0.000
88	A	134	LEU	0	-0.028	-0.008	42.025	0.007	0.007	0.000	0.000	0.000	0.000
89	A	135	LEU	0	-0.019	-0.012	45.127	0.006	0.006	0.000	0.000	0.000	0.000
90	A	136	ALA	0	-0.044	-0.013	43.710	0.005	0.005	0.000	0.000	0.000	0.000
91	A	137	LYS	1	0.909	0.973	42.908	0.118	0.118	0.000	0.000	0.000	0.000
92	A	138	GLY	0	0.082	0.062	47.386	0.006	0.006	0.000	0.000	0.000	0.000
93	A	139	ARG	1	0.819	0.878	50.373	0.083	0.083	0.000	0.000	0.000	0.000
94	A	140	SER	0	-0.070	-0.032	50.014	0.003	0.003	0.000	0.000	0.000	0.000
95	A	141	LEU	0	0.018	0.015	46.564	0.001	0.001	0.000	0.000	0.000	0.000
96	A	142	LEU	0	0.016	0.014	48.808	0.003	0.003	0.000	0.000	0.000	0.000
97	A	143	LEU	0	-0.024	0.000	50.591	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	144	PRO	0	-0.007	-0.011	51.190	0.003	0.003	0.000	0.000	0.000	0.000
99	A	145	ALA	0	0.003	0.005	46.742	0.001	0.001	0.000	0.000	0.000	0.000
100	A	146	LYS	1	0.784	0.883	45.264	0.086	0.086	0.000	0.000	0.000	0.000
101	A	147	TRP	0	-0.007	-0.014	40.812	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	148	TYR	0	-0.028	-0.037	35.097	0.002	0.002	0.000	0.000	0.000	0.000
103	A	149	SER	0	0.032	0.022	33.708	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	150	ILE	0	0.013	0.007	29.288	0.002	0.002	0.000	0.000	0.000	0.000
105	A	151	PRO	0	0.009	0.013	28.893	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	152	GLN	0	-0.019	-0.029	20.614	0.000	0.000	0.000	0.000	0.000	0.000
107	A	153	CYS	0	-0.078	-0.037	26.374	0.017	0.017	0.000	0.000	0.000	0.000
108	A	154	TRP	0	0.007	-0.014	19.255	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	155	ARG	1	0.827	0.896	25.997	0.261	0.261	0.000	0.000	0.000	0.000
110	A	156	TYR	0	-0.029	-0.009	22.382	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	157	GLU	-1	-0.728	-0.844	25.169	-0.224	-0.224	0.000	0.000	0.000	0.000
112	A	158	ALA	0	-0.004	0.007	24.569	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	159	ILE	0	0.042	0.024	19.703	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	160	THR	0	0.001	0.003	21.392	0.026	0.026	0.000	0.000	0.000	0.000
115	A	161	ARG	1	0.901	0.929	23.879	0.263	0.263	0.000	0.000	0.000	0.000
116	A	162	GLY	0	0.041	0.041	26.964	0.008	0.008	0.000	0.000	0.000	0.000
117	A	163	ARG	1	0.846	0.896	27.004	0.227	0.227	0.000	0.000	0.000	0.000
118	A	164	ARG	1	0.904	0.918	21.970	0.270	0.270	0.000	0.000	0.000	0.000
119	A	165	ARG	1	0.841	0.938	19.880	0.469	0.469	0.000	0.000	0.000	0.000
120	A	166	GLU	-1	-0.734	-0.806	20.143	-0.416	-0.416	0.000	0.000	0.000	0.000
121	A	167	HIS	0	-0.064	-0.036	23.124	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	168	TYR	0	-0.016	-0.011	21.793	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	169	GLN	0	-0.041	-0.028	27.038	0.002	0.002	0.000	0.000	0.000	0.000
124	A	170	TRP	0	0.015	0.016	30.833	0.002	0.002	0.000	0.000	0.000	0.000
125	A	171	ASN	0	-0.044	-0.030	33.481	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	172	MET	0	-0.007	0.012	36.228	0.001	0.001	0.000	0.000	0.000	0.000
127	A	173	ASP	-1	-0.761	-0.878	39.657	-0.135	-0.135	0.000	0.000	0.000	0.000
128	A	174	ILE	0	-0.007	0.000	42.655	0.003	0.003	0.000	0.000	0.000	0.000
129	A	175	ILE	0	0.026	0.002	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	176	GLY	0	-0.011	-0.011	48.553	0.002	0.002	0.000	0.000	0.000	0.000
131	A	177	VAL	0	-0.008	0.000	51.528	0.004	0.004	0.000	0.000	0.000	0.000
132	A	178	LYS	1	0.908	0.937	53.134	0.075	0.075	0.000	0.000	0.000	0.000
133	A	179	SER	0	-0.003	0.011	55.880	0.000	0.000	0.000	0.000	0.000	0.000
134	A	180	VAL	0	0.058	0.024	53.636	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	181	SER	0	0.062	0.031	52.856	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	182	SER	0	-0.018	-0.024	49.328	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	183	GLU	-1	-0.754	-0.867	48.329	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	184	VAL	0	-0.003	0.013	48.320	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	185	GLU	-1	-0.774	-0.875	47.389	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	186	LEU	0	0.001	-0.001	43.090	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	187	VAL	0	0.020	0.010	43.912	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	188	CYS	0	-0.002	0.011	44.885	0.000	0.000	0.000	0.000	0.000	0.000
143	A	189	ALA	0	-0.013	0.013	42.090	0.000	0.000	0.000	0.000	0.000	0.000
144	A	190	ALA	0	0.002	-0.009	40.173	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	191	CYS	0	-0.018	-0.012	40.407	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	192	THR	0	0.000	-0.016	41.780	0.003	0.003	0.000	0.000	0.000	0.000
147	A	193	ALA	0	-0.028	0.008	36.954	0.001	0.001	0.000	0.000	0.000	0.000
148	A	194	MET	0	-0.035	-0.022	37.588	0.000	0.000	0.000	0.000	0.000	0.000
149	A	195	GLN	0	0.032	0.017	38.554	0.000	0.000	0.000	0.000	0.000	0.000
150	A	196	SER	0	-0.105	-0.068	38.123	0.005	0.005	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.081	-0.030	32.505	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	198	GLY	0	0.011	0.005	35.678	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	199	LEU	0	-0.032	-0.003	36.137	0.004	0.004	0.000	0.000	0.000	0.000
154	A	200	SER	0	-0.006	-0.038	39.710	0.004	0.004	0.000	0.000	0.000	0.000
155	A	201	SER	0	0.043	0.021	43.335	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	202	LYS	1	0.830	0.914	42.712	0.070	0.070	0.000	0.000	0.000	0.000
157	A	203	ASP	-1	-0.859	-0.908	39.905	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.026	-0.016	38.848	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	205	GLY	0	0.033	0.017	42.065	0.006	0.006	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.075	-0.038	42.892	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	207	LYS	1	0.896	0.953	42.763	0.108	0.108	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.006	-0.010	46.466	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	209	ASN	0	0.018	0.011	49.257	0.006	0.006	0.000	0.000	0.000	0.000
164	A	210	SER	0	0.040	-0.003	51.168	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	211	ARG	1	0.886	0.954	50.344	0.096	0.096	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.758	0.864	53.159	0.072	0.072	0.000	0.000	0.000	0.000
167	A	213	ILE	0	0.049	0.038	55.231	0.003	0.003	0.000	0.000	0.000	0.000
168	A	214	LEU	0	0.041	0.031	54.267	0.001	0.001	0.000	0.000	0.000	0.000
169	A	215	GLN	0	-0.033	-0.029	55.616	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	216	THR	0	-0.066	-0.046	57.856	0.002	0.002	0.000	0.000	0.000	0.000
171	A	217	VAL	0	0.013	0.020	59.638	0.002	0.002	0.000	0.000	0.000	0.000
172	A	218	VAL	0	-0.073	-0.028	58.151	0.001	0.001	0.000	0.000	0.000	0.000
173	A	219	GLU	-1	-0.806	-0.879	61.397	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.078	-0.065	65.014	0.001	0.001	0.000	0.000	0.000	0.000
175	A	221	ALA	0	-0.075	-0.034	66.265	0.001	0.001	0.000	0.000	0.000	0.000
176	A	222	GLY	0	-0.061	-0.024	67.337	0.000	0.000	0.000	0.000	0.000	0.000
177	A	223	VAL	0	-0.013	0.006	64.533	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	SER	0	0.005	-0.007	62.120	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	ALA	0	0.018	0.010	56.809	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	226	ASP	-1	-0.776	-0.878	55.379	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	227	LYS	1	0.760	0.873	50.532	0.092	0.092	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.066	0.022	51.857	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	229	ALA	0	0.006	0.002	49.771	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	230	PRO	0	-0.004	-0.015	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	231	VAL	0	0.032	0.029	46.437	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	232	CYS	0	0.031	0.022	47.839	0.000	0.000	0.000	0.000	0.000	0.000
187	A	233	VAL	0	-0.032	-0.020	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	234	ILE	0	0.021	0.021	43.132	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	235	VAL	0	-0.038	-0.017	43.511	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	236	ASP	-1	-0.803	-0.895	45.429	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	237	LYS	1	0.788	0.909	38.448	0.131	0.131	0.000	0.000	0.000	0.000
192	A	238	MET	0	-0.001	0.001	38.454	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	239	GLU	-1	-0.705	-0.879	41.501	-0.100	-0.100	0.000	0.000	0.000	0.000
194	A	240	LYS	1	0.740	0.870	41.345	0.104	0.104	0.000	0.000	0.000	0.000
195	A	241	LEU	0	-0.051	0.014	43.422	0.000	0.000	0.000	0.000	0.000	0.000
196	A	242	PRO	0	0.079	0.034	46.701	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	243	ARG	1	0.822	0.864	48.684	0.085	0.085	0.000	0.000	0.000	0.000
198	A	244	GLU	-1	-0.910	-0.957	51.685	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	245	GLU	-1	-0.808	-0.893	47.056	-0.105	-0.105	0.000	0.000	0.000	0.000
200	A	246	VAL	0	0.010	0.006	49.794	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	247	VAL	0	0.013	0.007	51.978	0.001	0.001	0.000	0.000	0.000	0.000
202	A	248	ALA	0	-0.007	0.000	53.158	0.001	0.001	0.000	0.000	0.000	0.000
203	A	249	GLN	0	-0.050	-0.036	48.107	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	250	LEU	0	0.004	-0.006	52.831	0.000	0.000	0.000	0.000	0.000	0.000
205	A	251	ALA	0	0.030	0.018	55.321	0.001	0.001	0.000	0.000	0.000	0.000
206	A	252	ALA	0	-0.033	-0.016	55.116	0.002	0.002	0.000	0.000	0.000	0.000
207	A	253	ILE	0	-0.066	-0.028	53.661	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	254	GLY	0	-0.022	0.003	57.432	0.001	0.001	0.000	0.000	0.000	0.000
209	A	255	LEU	0	-0.034	-0.017	58.163	0.001	0.001	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.840	-0.930	61.587	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	257	SER	0	-0.004	-0.019	62.058	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	258	ASN	0	0.006	0.007	62.639	0.000	0.000	0.000	0.000	0.000	0.000
213	A	259	VAL	0	0.056	0.031	61.042	0.000	0.000	0.000	0.000	0.000	0.000
214	A	260	VAL	0	0.021	0.006	57.235	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	261	ASP	-1	-0.883	-0.903	58.542	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	262	ALA	0	0.009	0.008	59.841	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	263	ILE	0	0.008	0.023	55.322	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	264	THR	0	-0.042	-0.042	54.766	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.031	-0.030	55.740	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	266	THR	0	-0.051	-0.058	57.631	0.001	0.001	0.000	0.000	0.000	0.000
221	A	267	LEU	0	-0.006	-0.010	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	268	SER	0	-0.010	-0.009	52.678	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	269	LEU	0	-0.056	-0.005	54.439	0.001	0.001	0.000	0.000	0.000	0.000
224	A	270	LYS	1	0.790	0.871	50.266	0.073	0.073	0.000	0.000	0.000	0.000
225	A	271	THR	0	-0.033	-0.028	55.085	0.001	0.001	0.000	0.000	0.000	0.000
226	A	272	ILE	0	0.054	0.013	56.089	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	273	ASP	-1	-0.856	-0.920	58.812	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	274	GLU	-1	-0.808	-0.886	58.745	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	275	ILE	0	-0.015	-0.003	57.298	0.000	0.000	0.000	0.000	0.000	0.000
230	A	276	ALA	0	0.043	0.020	61.082	0.001	0.001	0.000	0.000	0.000	0.000
231	A	277	GLN	0	-0.093	-0.040	64.172	0.001	0.001	0.000	0.000	0.000	0.000
232	A	278	ARG	1	0.860	0.921	61.205	0.059	0.059	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.015	0.000	60.823	0.000	0.000	0.000	0.000	0.000	0.000
234	A	280	GLY	0	0.029	0.025	65.004	0.001	0.001	0.000	0.000	0.000	0.000
235	A	281	GLU	-1	-0.835	-0.920	65.099	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	282	GLU	-1	-0.951	-0.981	65.279	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	283	HIS	0	0.013	0.025	61.704	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	284	GLU	-1	-0.824	-0.911	60.757	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	285	ALA	0	-0.010	0.003	58.367	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	286	VAL	0	-0.003	-0.007	58.012	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	287	ARG	1	0.834	0.913	60.315	0.052	0.052	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.834	-0.927	56.571	-0.072	-0.072	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.006	-0.007	53.784	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	290	ARG	1	0.870	0.913	56.974	0.051	0.051	0.000	0.000	0.000	0.000
245	A	291	ASP	-1	-0.854	-0.897	58.827	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	292	PHE	0	0.004	-0.015	49.533	0.000	0.000	0.000	0.000	0.000	0.000
247	A	293	ILE	0	-0.024	-0.009	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	294	THR	0	0.037	0.018	55.808	0.001	0.001	0.000	0.000	0.000	0.000
249	A	295	GLN	0	-0.069	-0.061	55.201	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	296	ILE	0	-0.008	-0.003	49.669	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	297	GLU	-1	-0.959	-0.989	52.907	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	298	ALA	0	-0.054	-0.018	55.419	0.001	0.001	0.000	0.000	0.000	0.000
253	A	299	TYR	0	-0.046	-0.029	47.891	0.001	0.001	0.000	0.000	0.000	0.000
254	A	300	GLY	0	0.000	0.013	51.911	0.000	0.000	0.000	0.000	0.000	0.000
255	A	301	PHE	0	-0.027	-0.031	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	302	GLY	0	0.045	0.017	50.111	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	303	ASP	-1	-0.904	-0.944	50.090	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	304	TRP	0	-0.023	-0.018	42.070	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	305	VAL	0	-0.021	0.005	47.081	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	306	ILE	0	-0.009	-0.003	48.091	0.003	0.003	0.000	0.000	0.000	0.000
261	A	307	PHE	0	0.017	0.009	50.098	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	308	ASP	-1	-0.774	-0.859	49.002	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	309	ALA	0	0.030	0.029	50.312	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	310	SER	0	-0.054	-0.041	48.638	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	311	VAL	0	-0.032	-0.016	44.991	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	312	VAL	0	0.050	0.018	45.659	0.001	0.001	0.000	0.000	0.000	0.000
267	A	313	ARG	1	0.791	0.891	38.828	0.130	0.130	0.000	0.000	0.000	0.000
268	A	314	GLY	0	0.047	0.028	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	315	LEU	0	-0.008	-0.004	43.568	0.001	0.001	0.000	0.000	0.000	0.000
270	A	316	ALA	0	0.015	-0.006	46.512	0.004	0.004	0.000	0.000	0.000	0.000
271	A	317	TYR	0	-0.047	-0.020	41.971	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	318	TYR	0	-0.002	0.009	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	319	THR	0	-0.036	-0.056	47.571	0.001	0.001	0.000	0.000	0.000	0.000
274	A	320	GLY	0	-0.007	-0.007	50.634	0.004	0.004	0.000	0.000	0.000	0.000
275	A	321	ILE	0	0.017	0.017	49.735	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	322	VAL	0	-0.031	-0.016	46.310	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	323	PHE	0	0.026	0.000	42.652	0.004	0.004	0.000	0.000	0.000	0.000
278	A	324	GLU	-1	-0.812	-0.898	40.728	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	325	GLY	0	0.019	0.018	40.201	0.006	0.006	0.000	0.000	0.000	0.000
280	A	326	PHE	0	-0.044	-0.043	39.520	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.700	-0.873	37.925	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	328	ARG	1	0.767	0.862	40.057	0.074	0.074	0.000	0.000	0.000	0.000
283	A	329	ASP	-1	-0.825	-0.881	40.459	-0.070	-0.070	0.000	0.000	0.000	0.000
284	A	330	GLY	0	-0.026	0.000	41.080	0.002	0.002	0.000	0.000	0.000	0.000
285	A	331	ASN	0	-0.073	-0.044	35.974	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	332	PHE	0	-0.085	-0.042	31.313	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.834	0.898	30.001	0.177	0.177	0.000	0.000	0.000	0.000
288	A	334	ALA	0	0.014	0.002	35.859	0.001	0.001	0.000	0.000	0.000	0.000
289	A	335	LEU	0	-0.023	0.002	34.957	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	336	CYS	0	-0.044	-0.024	35.004	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	337	GLY	0	0.016	0.013	37.432	0.006	0.006	0.000	0.000	0.000	0.000
292	A	338	GLY	0	0.008	-0.009	39.756	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	339	GLY	0	0.021	0.024	42.532	0.004	0.004	0.000	0.000	0.000	0.000
294	A	340	ARG	1	0.746	0.862	45.995	0.082	0.082	0.000	0.000	0.000	0.000
295	A	341	TYR	0	0.032	-0.025	41.926	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	342	ASP	-1	-0.733	-0.857	48.084	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	343	ASN	0	0.001	0.019	49.706	0.001	0.001	0.000	0.000	0.000	0.000
298	A	344	LEU	0	0.021	0.031	42.900	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	345	LEU	0	0.054	0.011	45.878	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	346	THR	0	-0.025	-0.012	48.027	0.000	0.000	0.000	0.000	0.000	0.000
301	A	347	THR	0	-0.031	-0.002	45.324	0.000	0.000	0.000	0.000	0.000	0.000
302	A	348	TYR	0	0.002	-0.010	41.379	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	349	GLY	0	-0.009	0.002	46.049	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	350	SER	0	-0.060	-0.037	49.451	0.004	0.004	0.000	0.000	0.000	0.000
305	A	351	PRO	0	-0.011	-0.005	51.481	0.001	0.001	0.000	0.000	0.000	0.000
306	A	352	THR	0	-0.019	-0.011	54.235	0.005	0.005	0.000	0.000	0.000	0.000
307	A	353	ALA	0	0.024	0.024	53.316	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	354	VAL	0	0.010	-0.007	50.721	0.003	0.003	0.000	0.000	0.000	0.000
309	A	355	PRO	0	-0.025	0.022	50.901	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	356	CYS	0	-0.025	-0.017	46.538	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	357	VAL	0	0.001	0.002	46.601	0.001	0.001	0.000	0.000	0.000	0.000
312	A	358	GLY	0	0.028	0.022	42.680	0.000	0.000	0.000	0.000	0.000	0.000
313	A	359	PHE	0	-0.036	-0.015	37.847	0.002	0.002	0.000	0.000	0.000	0.000
314	A	360	GLY	0	0.028	0.029	36.156	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	361	PHE	0	-0.017	-0.027	33.741	0.005	0.005	0.000	0.000	0.000	0.000
316	A	362	GLY	0	0.016	0.016	30.944	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	363	ASP	-1	-0.693	-0.851	24.982	-0.270	-0.270	0.000	0.000	0.000	0.000
318	A	364	CYS	0	-0.089	-0.049	25.430	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	365	VAL	0	0.008	-0.004	27.285	0.005	0.005	0.000	0.000	0.000	0.000
320	A	366	ILE	0	0.041	0.030	30.502	0.011	0.011	0.000	0.000	0.000	0.000
321	A	367	VAL	0	0.036	0.021	25.232	0.010	0.010	0.000	0.000	0.000	0.000
322	A	368	GLU	-1	-0.845	-0.900	27.389	-0.190	-0.190	0.000	0.000	0.000	0.000
323	A	369	LEU	0	0.035	0.024	29.286	0.010	0.010	0.000	0.000	0.000	0.000
324	A	370	LEU	0	0.020	0.001	30.776	0.009	0.009	0.000	0.000	0.000	0.000
325	A	371	ASN	0	-0.033	-0.008	27.910	0.011	0.011	0.000	0.000	0.000	0.000
326	A	372	GLU	-1	-0.849	-0.897	30.203	-0.081	-0.081	0.000	0.000	0.000	0.000
327	A	373	LYS	1	0.797	0.871	33.208	0.095	0.095	0.000	0.000	0.000	0.000
328	A	374	LYS	1	0.882	0.947	32.452	0.067	0.067	0.000	0.000	0.000	0.000
329	A	375	LEU	0	0.016	0.011	33.139	0.005	0.005	0.000	0.000	0.000	0.000
330	A	376	LEU	0	-0.056	-0.017	26.503	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	377	PRO	0	-0.030	-0.001	29.050	0.008	0.008	0.000	0.000	0.000	0.000
332	A	378	GLU	-1	-0.846	-0.922	26.383	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	379	LEU	0	-0.025	-0.002	25.934	0.004	0.004	0.000	0.000	0.000	0.000
334	A	380	HIS	0	-0.024	-0.021	23.750	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	381	HIS	0	-0.016	-0.004	22.181	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	382	VAL	0	0.013	-0.007	24.281	0.014	0.014	0.000	0.000	0.000	0.000
337	A	383	VAL	0	-0.022	-0.001	25.736	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	384	ASP	-1	-0.777	-0.857	28.755	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	385	ASP	-1	-0.775	-0.861	31.363	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	386	LEU	0	-0.001	0.018	26.977	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	387	VAL	0	-0.004	-0.010	30.378	0.005	0.005	0.000	0.000	0.000	0.000
342	A	388	ILE	0	0.005	-0.019	30.280	0.005	0.005	0.000	0.000	0.000	0.000
343	A	389	PRO	0	0.045	0.019	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	390	PHE	0	-0.036	-0.005	32.539	0.007	0.007	0.000	0.000	0.000	0.000
345	A	391	ASP	-1	-0.852	-0.919	33.079	0.081	0.081	0.000	0.000	0.000	0.000
346	A	392	GLU	-1	-0.774	-0.886	29.281	0.083	0.083	0.000	0.000	0.000	0.000
347	A	393	THR	0	-0.053	-0.043	32.749	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	394	MET	0	-0.005	0.019	35.844	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	395	ARG	1	0.786	0.869	27.558	-0.075	-0.075	0.000	0.000	0.000	0.000
350	A	396	PRO	0	0.033	0.004	33.517	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	397	HIS	0	0.021	0.011	35.772	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	398	ALA	0	0.047	0.030	33.457	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	399	LEU	0	0.020	0.012	30.122	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	400	SER	0	-0.031	-0.027	33.992	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	401	ILE	0	-0.012	0.006	36.317	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	402	LEU	0	0.008	-0.002	29.441	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	403	ARG	1	0.787	0.860	34.011	0.020	0.020	0.000	0.000	0.000	0.000
358	A	404	ARG	1	0.943	0.968	35.797	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	405	LEU	0	-0.031	-0.011	35.132	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	406	ARG	1	0.876	0.924	27.200	0.033	0.033	0.000	0.000	0.000	0.000
361	A	407	ASP	-1	-0.789	-0.854	34.916	-0.036	-0.036	0.000	0.000	0.000	0.000
362	A	408	ALA	0	-0.060	-0.022	38.227	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	409	GLY	0	0.006	0.004	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	410	ARG	1	0.755	0.859	35.128	0.020	0.020	0.000	0.000	0.000	0.000
365	A	411	SER	0	0.004	-0.027	29.811	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	412	ALA	0	-0.034	-0.009	29.985	0.002	0.002	0.000	0.000	0.000	0.000
367	A	413	ASP	-1	-0.796	-0.898	24.736	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	414	ILE	0	-0.040	-0.021	26.850	0.007	0.007	0.000	0.000	0.000	0.000
369	A	415	VAL	0	-0.008	-0.002	25.677	0.002	0.002	0.000	0.000	0.000	0.000
370	A	416	PHE	0	0.012	0.021	22.441	0.007	0.007	0.000	0.000	0.000	0.000
371	A	417	ASP	-1	-0.790	-0.859	20.919	0.155	0.155	0.000	0.000	0.000	0.000
372	A	418	LYS	1	0.867	0.938	24.168	-0.104	-0.104	0.000	0.000	0.000	0.000
373	A	419	LYS	1	0.824	0.888	21.577	-0.141	-0.141	0.000	0.000	0.000	0.000
374	A	420	LYS	1	0.971	0.986	26.912	-0.124	-0.124	0.000	0.000	0.000	0.000
375	A	421	VAL	0	0.080	0.024	29.297	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	422	VAL	0	0.023	0.009	30.067	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	423	GLN	0	0.029	0.016	23.864	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	424	ALA	0	0.013	0.016	26.007	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	425	PHE	0	0.029	-0.009	27.984	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	426	ASN	0	0.049	0.014	25.769	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	427	TYR	0	-0.093	-0.045	21.213	0.006	0.006	0.000	0.000	0.000	0.000
382	A	428	ALA	0	0.045	0.020	24.754	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	429	ASP	-1	-0.939	-0.979	26.995	0.019	0.019	0.000	0.000	0.000	0.000
384	A	430	ARG	1	0.894	0.938	19.944	-0.085	-0.085	0.000	0.000	0.000	0.000
385	A	431	ILE	0	-0.039	-0.007	21.032	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	432	GLY	0	0.029	0.024	23.423	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	433	ALA	0	-0.018	-0.017	26.840	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	434	LEU	0	0.056	0.048	29.659	0.003	0.003	0.000	0.000	0.000	0.000
389	A	435	ARG	1	0.834	0.909	32.893	0.010	0.010	0.000	0.000	0.000	0.000
390	A	436	ALA	0	0.013	0.017	32.482	0.000	0.000	0.000	0.000	0.000	0.000
391	A	437	VAL	0	0.019	-0.001	33.902	0.000	0.000	0.000	0.000	0.000	0.000
392	A	438	LEU	0	-0.039	-0.011	34.960	0.003	0.003	0.000	0.000	0.000	0.000
393	A	439	VAL	0	0.012	0.011	35.678	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	440	ALA	0	0.038	0.001	37.198	0.006	0.006	0.000	0.000	0.000	0.000
395	A	441	PRO	0	0.045	0.016	39.717	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	442	ASP	-1	-0.880	-0.935	42.542	0.043	0.043	0.000	0.000	0.000	0.000
397	A	443	GLU	-1	-0.819	-0.889	42.654	0.035	0.035	0.000	0.000	0.000	0.000
398	A	444	TRP	0	0.037	0.019	41.458	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	445	ALA	0	-0.014	-0.011	43.960	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	446	ARG	1	0.839	0.911	46.201	-0.031	-0.031	0.000	0.000	0.000	0.000
401	A	447	GLY	0	-0.019	0.011	46.998	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	448	GLU	-1	-0.922	-0.970	45.344	0.014	0.014	0.000	0.000	0.000	0.000
403	A	449	VAL	0	-0.035	-0.025	39.852	0.003	0.003	0.000	0.000	0.000	0.000
404	A	450	ARG	1	0.829	0.885	39.807	-0.042	-0.042	0.000	0.000	0.000	0.000
405	A	451	VAL	0	-0.012	-0.001	38.415	0.001	0.001	0.000	0.000	0.000	0.000
406	A	452	LYS	1	0.911	0.956	36.228	-0.040	-0.040	0.000	0.000	0.000	0.000
407	A	453	MET	0	0.034	0.021	36.371	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	454	LEU	0	-0.007	0.012	30.654	0.003	0.003	0.000	0.000	0.000	0.000
409	A	455	ARG	1	0.878	0.936	34.313	0.001	0.001	0.000	0.000	0.000	0.000
410	A	468	GLY	0	-0.011	-0.029	40.654	0.002	0.002	0.000	0.000	0.000	0.000
411	A	469	ILE	0	-0.057	-0.020	41.219	0.001	0.001	0.000	0.000	0.000	0.000
412	A	470	VAL	0	-0.003	0.006	43.006	0.001	0.001	0.000	0.000	0.000	0.000
413	A	471	LEU	0	-0.006	-0.003	42.725	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	472	PRO	0	0.089	0.061	44.428	0.001	0.001	0.000	0.000	0.000	0.000
415	A	473	VAL	0	-0.105	-0.044	42.033	0.001	0.001	0.000	0.000	0.000	0.000
416	A	474	ASP	-1	-0.928	-0.971	44.285	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:MET)