FMO DATABASE

FMODB ID: ZN6YN

Calculation Name: 4JHM-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4JHM

Chain ID: A

ChEMBL ID:
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UniProt ID: B6R2Z8

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	375
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6495442.041157
FMO2-HF: Nuclear repulsion	6344972.273929
FMO2-HF: Total energy	-150469.767228
FMO2-MP2: Total energy	-150899.332648

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
125.539	131.202	2.592	-3.186	-5.066	0.007

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.938 / q_NPA : -0.992

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	4	CYM	-1	-0.838	-0.820	2.561	35.364	39.666	0.485	-2.152	-2.635	0.002
4	A	5	ARG	1	0.793	0.872	4.076	-30.286	-30.127	0.001	-0.033	-0.127	0.000
5	A	6	ILE	0	-0.035	-0.017	7.801	-0.774	-0.774	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.002	-0.008	10.971	-1.143	-1.143	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.797	0.871	13.374	-15.909	-15.909	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.031	-0.018	15.364	0.905	0.905	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.744	-0.838	17.797	13.062	13.062	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.045	-0.015	20.941	0.345	0.345	0.000	0.000	0.000	0.000
11	A	12	TYR	0	0.005	-0.036	22.828	-0.575	-0.575	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.017	-0.009	26.624	0.205	0.205	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.014	-0.006	28.183	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.005	0.000	31.876	0.098	0.098	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.805	-0.909	34.842	8.183	8.183	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.964	-0.975	37.869	7.445	7.445	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.110	-0.064	40.965	-0.384	-0.384	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.027	0.001	38.755	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.022	-0.006	40.775	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.005	0.009	41.153	0.177	0.177	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.009	-0.011	38.378	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.016	0.023	41.095	0.186	0.186	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.036	-0.031	38.019	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.028	0.014	43.795	0.017	0.017	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.801	-0.892	46.562	6.009	6.009	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.105	-0.048	50.293	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.028	0.016	45.954	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.909	-0.951	46.106	6.389	6.389	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.053	-0.026	45.160	0.152	0.152	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.009	-0.003	39.445	0.087	0.087	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.010	0.010	39.179	0.049	0.049	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.021	-0.026	34.683	0.256	0.256	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.006	-0.010	31.619	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.016	0.010	27.092	0.386	0.386	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.043	-0.033	26.666	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.002	-0.002	22.136	0.389	0.389	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.017	-0.022	18.038	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.793	0.878	17.759	-14.596	-14.596	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.018	-0.011	13.018	-0.285	-0.285	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.049	0.014	13.111	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.009	-0.037	7.689	-0.939	-0.939	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.822	-0.896	8.109	23.872	23.872	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.848	-0.870	7.340	34.339	34.339	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.003	0.003	10.006	-1.038	-1.038	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.064	-0.046	9.179	-1.575	-1.575	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.814	-0.887	11.456	16.894	16.894	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.045	-0.020	13.492	0.722	0.722	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.037	-0.026	14.239	-0.949	-0.949	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.032	0.000	17.520	0.457	0.457	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.035	-0.018	19.486	-0.270	-0.270	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.007	-0.026	23.082	0.067	0.067	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.031	0.021	26.003	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.026	-0.027	29.776	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.003	0.002	32.527	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.048	-0.035	36.148	0.043	0.043	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.831	-0.913	38.910	7.018	7.018	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.080	-0.038	42.381	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.034	-0.028	40.573	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.074	0.052	36.030	0.081	0.081	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.733	-0.844	32.535	9.346	9.346	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.875	0.920	32.698	-8.613	-8.613	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.051	-0.020	31.931	0.186	0.186	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.021	0.017	27.069	0.295	0.295	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.031	0.024	26.738	0.403	0.403	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.768	-0.848	27.319	10.272	10.272	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.039	-0.027	27.722	0.232	0.232	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.060	0.029	21.957	0.382	0.382	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.835	0.919	23.543	-9.618	-9.618	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.104	-0.060	25.091	0.054	0.054	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.050	-0.018	19.865	0.200	0.200	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.022	-0.014	19.212	0.501	0.501	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.008	0.011	18.707	0.746	0.746	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.031	-0.011	18.330	0.268	0.268	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.025	-0.018	14.641	0.647	0.647	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.004	0.012	13.335	1.493	1.493	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.021	0.016	11.739	-0.602	-0.602	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.751	0.871	10.032	-19.668	-19.668	0.000	0.000	0.000	0.000
78	A	79	ASN	0	0.055	0.026	2.791	-2.081	-1.435	0.104	-0.229	-0.520	0.000
79	A	80	PRO	0	0.015	0.002	6.257	-2.112	-2.112	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.067	0.031	2.264	-3.883	-3.509	2.003	-0.756	-1.620	0.005
81	A	82	MET	0	-0.004	0.006	5.152	-1.700	-1.700	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.042	0.020	7.683	-2.459	-2.459	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.045	0.033	10.789	-2.300	-2.300	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.845	-0.905	10.431	20.444	20.444	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.051	0.028	11.235	-1.561	-1.561	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.030	-0.023	13.024	-1.845	-1.845	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.005	-0.001	15.672	-1.756	-1.756	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.009	-0.003	15.100	-0.942	-0.942	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.044	0.021	16.446	-0.941	-0.941	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.028	0.020	18.879	-0.866	-0.866	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.042	-0.025	20.312	-0.679	-0.679	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.832	0.925	19.213	-14.592	-14.592	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.021	-0.011	23.038	-0.328	-0.328	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.013	0.001	25.511	-0.229	-0.229	0.000	0.000	0.000	0.000
95	A	96	TRP	0	0.020	-0.002	28.204	0.143	0.143	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.039	0.035	28.594	-0.178	-0.178	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.011	-0.001	27.670	0.097	0.097	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.012	-0.014	23.744	0.442	0.442	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.077	0.057	24.035	0.586	0.586	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.020	0.010	24.639	0.362	0.362	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.795	0.897	20.842	-12.146	-12.146	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.005	-0.002	19.749	0.865	0.865	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.006	0.001	19.274	0.813	0.813	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.027	0.019	15.396	0.767	0.767	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.768	-0.850	14.755	19.750	19.750	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.009	-0.003	14.321	1.323	1.323	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.018	0.025	15.019	0.907	0.907	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.013	-0.006	10.597	1.385	1.385	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.000	-0.039	10.092	3.640	3.640	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.743	-0.835	11.964	20.678	20.678	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.007	0.005	7.625	0.715	0.715	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.804	0.908	7.015	-26.092	-26.092	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.031	0.004	8.564	1.791	1.791	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.802	0.881	10.829	-20.333	-20.333	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.774	0.805	4.437	-48.284	-48.102	-0.001	-0.016	-0.164	0.000
116	A	117	ALA	0	-0.057	-0.019	7.088	2.315	2.315	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.017	0.000	8.465	-2.000	-2.000	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.028	-0.015	11.494	-2.159	-2.159	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.035	0.027	13.898	0.699	0.699	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.005	-0.010	13.960	0.387	0.387	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.032	0.012	16.005	0.330	0.330	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.024	-0.006	15.946	-0.134	-0.134	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.041	-0.018	10.361	0.821	0.821	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.079	-0.033	14.339	0.345	0.345	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.044	-0.026	17.106	-0.840	-0.840	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.025	-0.013	19.499	0.655	0.655	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.018	0.024	22.139	-0.329	-0.329	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.804	0.903	25.137	-11.372	-11.372	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.009	-0.018	23.775	0.460	0.460	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.766	0.886	25.866	-9.313	-9.313	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.006	0.000	28.923	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.868	0.967	31.025	-8.555	-8.555	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.016	-0.009	33.399	0.182	0.182	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.015	-0.045	35.012	-0.230	-0.230	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.046	0.024	37.032	0.189	0.189	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.062	-0.065	37.118	-0.280	-0.280	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.010	-0.005	39.085	0.055	0.055	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.006	0.013	41.702	0.127	0.127	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.017	0.016	43.338	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.021	-0.013	46.452	0.059	0.059	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.859	-0.930	49.838	6.038	6.038	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.144	-0.077	53.139	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.040	0.014	53.417	0.123	0.123	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.910	-0.978	53.899	5.630	5.630	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.848	-0.902	51.554	6.102	6.102	0.000	0.000	0.000	0.000
146	A	147	TYR	0	0.016	-0.010	47.048	0.084	0.084	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.041	-0.012	50.161	0.077	0.077	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.006	-0.007	51.478	0.044	0.044	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.041	0.009	41.749	0.104	0.104	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.029	0.013	46.657	0.182	0.182	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.799	-0.861	47.603	6.194	6.194	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.933	-0.965	45.820	6.786	6.786	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.101	-0.049	43.450	0.211	0.211	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.006	-0.012	43.583	0.149	0.149	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.882	-0.933	45.594	7.008	7.008	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.002	0.003	39.270	0.329	0.329	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.024	0.004	40.770	0.176	0.176	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.049	-0.013	37.065	0.157	0.157	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.012	-0.001	39.862	-0.121	-0.121	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.015	0.001	39.513	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.005	0.006	40.967	0.123	0.123	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.789	0.888	36.541	-8.555	-8.555	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.001	0.002	41.693	0.047	0.047	0.000	0.000	0.000	0.000
164	A	165	HIS	1	0.824	0.903	38.621	-7.868	-7.868	0.000	0.000	0.000	0.000
165	A	166	CYS	0	-0.050	-0.004	44.090	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.013	-0.035	47.003	0.072	0.072	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.032	-0.009	45.675	0.061	0.061	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.015	-0.003	48.364	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.010	-0.003	52.179	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.918	-0.964	53.451	5.552	5.552	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.812	0.899	54.001	-5.966	-5.966	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.676	-0.820	50.036	6.408	6.408	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.013	-0.005	52.635	0.046	0.046	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.025	-0.003	55.157	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.009	0.011	49.400	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.012	-0.011	50.079	0.014	0.014	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.878	-0.935	52.676	5.502	5.502	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.021	-0.004	56.125	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.015	-0.007	49.900	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.846	-0.923	52.684	6.089	6.089	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.068	-0.033	54.301	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.736	0.874	53.823	-6.041	-6.041	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.006	-0.041	51.140	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.086	0.068	52.196	0.101	0.101	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.097	-0.057	52.544	0.043	0.043	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.047	-0.039	50.265	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.068	-0.023	48.742	0.082	0.082	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.035	-0.020	45.013	0.145	0.145	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.728	0.845	42.436	-7.238	-7.238	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.062	0.021	44.078	0.080	0.080	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.022	0.006	38.671	-0.091	-0.091	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.020	-0.013	43.316	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.812	-0.901	39.292	8.122	8.122	0.000	0.000	0.000	0.000
194	A	195	THR	0	0.008	-0.030	42.526	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.027	0.002	41.460	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.021	0.002	42.542	0.066	0.066	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.079	-0.049	43.769	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.068	-0.056	47.197	-0.179	-0.179	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.014	-0.031	49.412	0.056	0.056	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.060	0.010	50.234	0.027	0.027	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.924	-0.945	51.502	5.813	5.813	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.013	0.019	52.721	0.013	0.013	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.055	0.041	48.415	0.006	0.006	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.030	-0.014	50.303	0.030	0.030	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.849	0.925	52.106	-5.613	-5.613	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.046	0.034	49.558	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.039	0.026	48.558	0.030	0.030	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.762	0.855	49.847	-6.050	-6.050	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.055	-0.039	51.428	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	211	MET	0	0.011	0.005	45.600	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.794	-0.885	49.889	6.169	6.169	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.888	0.940	50.798	-5.559	-5.559	0.000	0.000	0.000	0.000
213	A	214	HIS	0	-0.042	-0.006	52.448	-0.189	-0.189	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.050	-0.014	49.414	0.076	0.076	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.002	-0.017	46.896	0.176	0.176	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.847	-0.887	40.750	7.549	7.549	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.013	-0.021	35.742	0.095	0.095	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.031	-0.015	42.555	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.775	-0.895	36.721	8.666	8.666	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.028	0.019	39.717	-0.135	-0.135	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.008	0.028	41.324	-0.194	-0.194	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.013	-0.016	43.942	-0.193	-0.193	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.060	0.026	42.490	0.256	0.256	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.728	-0.867	36.772	8.292	8.292	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.054	-0.036	35.699	0.025	0.025	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.854	-0.890	41.239	6.573	6.573	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.026	-0.015	38.860	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.939	0.979	43.223	-6.511	-6.511	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.036	-0.045	46.868	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.018	-0.013	40.168	-0.089	-0.089	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.044	-0.030	43.428	-0.106	-0.106	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.891	0.953	45.056	-6.020	-6.020	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.016	-0.001	45.916	-0.123	-0.123	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.062	0.050	42.112	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.056	-0.019	45.429	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.149	-0.084	48.226	-0.286	-0.286	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.053	-0.050	48.016	-0.138	-0.138	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.910	-0.934	47.447	6.552	6.552	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.049	-0.007	45.097	0.095	0.095	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.896	-0.958	38.501	8.377	8.377	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.031	-0.018	42.015	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.021	-0.015	36.612	0.200	0.200	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.028	-0.019	35.268	-0.148	-0.148	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.068	0.008	36.638	0.148	0.148	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.002	0.006	33.139	0.148	0.148	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.062	-0.039	31.469	0.548	0.548	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.038	-0.004	32.993	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.039	-0.002	33.129	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.006	0.009	27.958	0.181	0.181	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.090	-0.061	27.059	0.484	0.484	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.040	0.008	22.645	-0.188	-0.188	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.001	0.006	27.251	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.780	-0.865	30.397	9.406	9.406	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.071	0.040	29.043	-0.298	-0.298	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.010	-0.023	29.635	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.022	0.006	32.129	-0.198	-0.198	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.058	0.027	35.090	-0.279	-0.279	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.021	0.004	31.930	-0.236	-0.236	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.043	-0.054	35.141	-0.197	-0.197	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.118	-0.072	37.569	-0.266	-0.266	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.021	0.018	39.669	-0.237	-0.237	0.000	0.000	0.000	0.000
262	A	263	MET	0	-0.077	-0.019	38.977	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	264	TRP	0	0.044	0.018	33.136	0.040	0.040	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.001	0.004	39.069	0.014	0.014	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.775	-0.846	34.882	8.850	8.850	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.029	-0.032	30.616	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.869	0.961	32.006	-8.658	-8.658	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.041	-0.054	27.345	0.390	0.390	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.621	-0.769	26.422	11.679	11.679	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.001	0.009	21.524	0.201	0.201	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.119	-0.099	22.431	0.483	0.483	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.057	0.036	24.283	-0.137	-0.137	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.052	-0.032	24.295	0.130	0.130	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.006	-0.007	22.123	0.089	0.089	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.016	0.004	18.787	0.815	0.815	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.011	0.016	16.162	-0.525	-0.525	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.090	-0.078	15.124	0.160	0.160	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.001	0.010	17.165	0.244	0.244	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.107	0.049	20.961	-0.325	-0.325	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.033	0.015	18.000	-0.818	-0.818	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.794	0.903	18.301	-15.822	-15.822	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.005	0.000	22.433	-0.405	-0.405	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.090	0.041	23.949	-0.327	-0.327	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.001	0.009	23.471	-0.357	-0.357	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.052	-0.027	25.551	-0.349	-0.349	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.028	0.013	28.151	-0.387	-0.387	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.018	0.015	28.077	-0.333	-0.333	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.049	-0.017	29.447	-0.264	-0.264	0.000	0.000	0.000	0.000
289	A	290	HIS	0	-0.068	-0.038	31.005	-0.466	-0.466	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.083	-0.035	33.305	-0.329	-0.329	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.880	0.946	33.461	-8.597	-8.597	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.008	-0.009	31.841	0.445	0.445	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.055	-0.032	26.622	-0.074	-0.074	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.720	-0.837	29.601	9.819	9.819	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.025	-0.020	26.290	0.012	0.012	0.000	0.000	0.000	0.000
296	A	297	GLN	0	0.014	0.014	29.483	-0.076	-0.076	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.083	-0.059	28.179	0.161	0.161	0.000	0.000	0.000	0.000
298	A	299	MET	0	-0.007	0.007	29.467	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.059	0.011	29.929	-0.059	-0.059	0.000	0.000	0.000	0.000
300	A	301	TYR	0	0.046	0.022	28.121	0.029	0.029	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.009	-0.004	26.358	0.378	0.378	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.008	0.005	20.741	0.364	0.364	0.000	0.000	0.000	0.000
303	A	304	THR	0	0.027	0.011	22.954	0.520	0.520	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.012	0.003	25.190	0.354	0.354	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.043	0.012	21.807	0.096	0.096	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.037	-0.022	20.359	0.453	0.453	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.021	-0.036	21.381	0.302	0.302	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.005	0.012	24.123	0.102	0.102	0.000	0.000	0.000	0.000
309	A	310	HIS	0	0.001	-0.018	19.340	0.112	0.112	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.012	-0.011	19.821	0.286	0.286	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.025	0.013	21.941	-0.193	-0.193	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.026	0.001	23.441	-0.372	-0.372	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.013	0.004	20.402	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	HIS	1	0.797	0.877	20.989	-13.908	-13.908	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.826	-0.924	25.342	11.133	11.133	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.079	-0.025	28.059	0.015	0.015	0.000	0.000	0.000	0.000
317	A	318	CYS	0	-0.077	-0.029	29.045	0.169	0.169	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.008	-0.002	31.037	0.199	0.199	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.041	-0.035	33.284	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.007	0.001	27.717	0.271	0.271	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.745	-0.813	31.461	8.591	8.591	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.036	-0.025	32.211	0.365	0.365	0.000	0.000	0.000	0.000
323	A	324	PHE	0	0.027	0.022	34.392	-0.260	-0.260	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.023	0.020	36.404	0.176	0.176	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.041	0.018	39.183	-0.189	-0.189	0.000	0.000	0.000	0.000
326	A	327	TYR	0	0.030	0.001	34.420	0.122	0.122	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.808	-0.905	35.030	8.571	8.571	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.006	0.015	35.651	0.141	0.141	0.000	0.000	0.000	0.000
329	A	330	PHE	0	-0.007	-0.012	31.898	0.190	0.190	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.774	-0.858	30.688	10.021	10.021	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.005	0.011	31.348	0.126	0.126	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.007	-0.003	29.452	0.331	0.331	0.000	0.000	0.000	0.000
333	A	334	SER	0	-0.017	-0.018	27.123	0.713	0.713	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.797	0.892	24.752	-12.789	-12.789	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.051	-0.013	24.309	0.181	0.181	0.000	0.000	0.000	0.000
336	A	337	GLN	0	-0.023	-0.016	27.022	-0.102	-0.102	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.012	0.004	25.058	0.020	0.020	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.751	0.842	29.368	-9.184	-9.184	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.011	-0.009	32.465	0.359	0.359	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.715	-0.842	34.492	8.891	8.891	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.813	0.895	36.291	-7.405	-7.405	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.922	-0.935	37.192	8.383	8.383	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.044	0.022	38.121	-0.053	-0.053	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.075	-0.065	32.786	0.077	0.077	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.005	0.029	29.060	-0.064	-0.064	0.000	0.000	0.000	0.000
346	A	347	HIS	0	-0.037	-0.056	27.940	0.363	0.363	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.023	0.007	22.600	0.154	0.154	0.000	0.000	0.000	0.000
348	A	349	PRO	0	-0.031	-0.009	21.743	-0.223	-0.223	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.005	-0.001	21.806	0.468	0.468	0.000	0.000	0.000	0.000
350	A	351	GLY	0	-0.018	0.009	19.088	0.295	0.295	0.000	0.000	0.000	0.000
351	A	352	ASN	0	0.003	-0.008	13.467	-0.765	-0.765	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.007	0.012	13.931	-0.218	-0.218	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.011	-0.028	14.607	-0.821	-0.821	0.000	0.000	0.000	0.000
354	A	355	GLY	0	-0.010	0.012	17.534	-0.924	-0.924	0.000	0.000	0.000	0.000
355	A	356	VAL	0	-0.031	-0.020	19.380	-0.794	-0.794	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.884	-0.926	20.455	13.987	13.987	0.000	0.000	0.000	0.000
357	A	358	MET	0	0.011	0.003	22.262	-0.700	-0.700	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.837	-0.927	24.373	11.046	11.046	0.000	0.000	0.000	0.000
359	A	360	TRP	0	0.008	-0.026	20.565	-0.427	-0.427	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.914	-0.948	26.008	10.771	10.771	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.009	0.005	29.569	-0.293	-0.293	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.015	-0.019	25.857	-0.203	-0.203	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.808	0.915	27.554	-10.965	-10.965	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.917	-0.956	30.184	8.393	8.393	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.020	0.020	32.302	-0.220	-0.220	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.045	-0.014	29.661	0.167	0.167	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.021	0.000	31.730	-0.067	-0.067	0.000	0.000	0.000	0.000
368	A	369	ALA	0	-0.021	-0.023	30.988	-0.217	-0.217	0.000	0.000	0.000	0.000
369	A	370	SER	0	0.011	0.005	27.023	0.214	0.214	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.108	-0.075	25.397	-0.362	-0.362	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.012	0.007	21.351	0.341	0.341	0.000	0.000	0.000	0.000
372	A	373	PHE	0	-0.028	-0.014	20.191	-0.604	-0.604	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.806	-0.903	18.165	15.117	15.117	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.850	-0.904	13.444	19.878	19.878	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.111	-0.041	18.077	-1.150	-1.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)