FMO DATABASE

FMODB ID: 6GN6Z

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	OptHSide
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	-6475234.855189
FMO2-HF: Nuclear repulsion	6324765.809663
FMO2-HF: Total energy	-150469.045526
FMO2-MP2: Total energy	-150898.528686

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.
128.953	133.111	3.497	-2.675	-4.981	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 : -0.969 / q_NPA : -1.008

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	-0.833	-0.829	2.658	34.701	38.230	0.429	-1.534	-2.424	0.002
4	A	5	ARG	1	0.892	0.923	4.269	-28.293	-28.137	0.000	-0.024	-0.133	0.000
5	A	6	ILE	0	-0.046	-0.023	7.760	-0.712	-0.712	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.018	0.015	10.991	-1.222	-1.222	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.808	0.868	13.193	-15.695	-15.695	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.037	-0.011	15.783	0.771	0.771	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.761	-0.843	18.167	13.027	13.027	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.058	-0.017	21.295	0.264	0.264	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.009	-0.045	22.712	-0.660	-0.660	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.018	0.013	26.433	0.201	0.201	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.026	-0.002	27.725	-0.224	-0.224	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.004	-0.010	31.489	0.068	0.068	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.810	-0.912	34.537	8.177	8.177	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.958	-0.971	37.489	7.393	7.393	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.110	-0.057	40.761	-0.360	-0.360	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.031	-0.006	38.528	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.022	-0.006	40.617	-0.104	-0.104	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.015	0.012	41.076	0.179	0.179	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.001	-0.014	38.491	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.010	0.022	40.973	0.219	0.219	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.007	-0.018	37.811	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.002	0.003	43.551	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.792	-0.883	46.369	6.026	6.026	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.078	-0.043	50.044	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.019	0.014	46.102	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.928	-0.965	46.276	6.391	6.391	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.034	-0.010	44.971	0.149	0.149	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.027	-0.007	39.310	0.072	0.072	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.008	-0.008	38.953	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.023	-0.032	34.533	0.267	0.267	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.001	0.004	31.189	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.003	0.005	26.721	0.309	0.309	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.042	-0.035	26.228	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.001	0.000	21.843	0.404	0.404	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.022	-0.019	17.791	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.820	0.895	17.495	-14.527	-14.527	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.050	-0.027	12.829	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.067	0.030	13.546	0.375	0.375	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.000	-0.026	8.166	-0.380	-0.380	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.822	-0.900	7.770	22.869	22.869	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.847	-0.873	7.453	33.000	33.000	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.014	-0.003	9.799	-0.799	-0.799	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.053	-0.033	9.133	-1.429	-1.429	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.844	-0.918	11.242	16.761	16.761	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.061	-0.028	13.361	0.362	0.362	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.026	-0.019	13.982	-0.974	-0.974	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.017	0.000	17.449	0.455	0.455	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.031	-0.031	19.271	-0.310	-0.310	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.022	-0.015	22.983	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.012	0.033	25.815	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.044	-0.040	29.526	0.066	0.066	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.012	0.002	32.398	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.027	-0.013	36.090	0.017	0.017	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.834	-0.913	38.619	7.024	7.024	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.068	-0.022	41.757	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.055	-0.043	40.268	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.076	0.043	35.729	0.096	0.096	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.744	-0.857	32.538	9.302	9.302	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.900	0.935	32.348	-8.487	-8.487	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.028	-0.017	31.881	0.149	0.149	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.019	0.016	26.912	0.289	0.289	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.012	0.018	26.562	0.334	0.334	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.776	-0.857	27.158	10.267	10.267	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.041	-0.028	27.276	0.169	0.169	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.034	0.005	21.762	0.354	0.354	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.862	0.937	23.082	-9.655	-9.655	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.101	-0.055	24.348	0.166	0.166	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.050	-0.015	19.699	0.200	0.200	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.009	-0.018	18.720	0.561	0.561	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.011	0.021	18.165	0.738	0.738	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.037	-0.017	17.802	0.284	0.284	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.033	-0.017	14.028	0.740	0.740	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.012	0.015	12.868	1.520	1.520	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.034	0.027	11.518	-0.809	-0.809	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.733	0.850	9.598	-20.139	-20.139	0.000	0.000	0.000	0.000
78	A	79	ASN	0	0.100	0.039	2.099	-3.433	-3.091	1.186	-0.585	-0.943	0.001
79	A	80	PRO	0	0.003	0.002	6.346	-1.270	-1.270	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.066	0.031	2.216	-3.283	-3.275	1.883	-0.530	-1.361	0.004
81	A	82	MET	0	-0.010	0.004	5.451	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.047	0.017	7.837	-2.403	-2.403	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.052	0.042	11.243	-2.396	-2.396	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.833	-0.902	10.419	21.120	21.120	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.039	0.028	11.092	-1.441	-1.441	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.023	-0.020	12.909	-2.005	-2.005	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.029	-0.018	15.516	-1.678	-1.678	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.010	0.005	14.827	-0.968	-0.968	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.031	0.009	16.386	-1.022	-1.022	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.013	0.016	18.706	-0.877	-0.877	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.031	-0.008	20.536	-0.630	-0.630	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.821	0.924	18.987	-14.785	-14.785	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.017	-0.005	22.883	-0.311	-0.311	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.057	0.017	25.504	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.002	-0.002	28.128	0.151	0.151	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.044	0.041	28.338	-0.165	-0.165	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.014	-0.008	27.199	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.013	-0.017	23.669	0.414	0.414	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.100	0.064	24.242	0.595	0.595	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.016	0.015	25.010	0.291	0.291	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.812	0.892	20.689	-12.248	-12.248	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.009	-0.002	19.869	0.853	0.853	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.019	0.009	19.430	0.802	0.802	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.019	0.014	15.463	0.746	0.746	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.769	-0.850	15.023	19.757	19.757	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.010	-0.008	14.448	1.329	1.329	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.013	0.016	14.932	0.843	0.843	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.024	-0.012	10.712	1.254	1.254	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.007	-0.033	10.170	3.381	3.381	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.730	-0.840	11.944	20.433	20.433	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.015	0.018	7.381	0.430	0.430	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.840	0.912	7.111	-27.447	-27.447	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.030	0.005	8.422	1.486	1.486	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.796	0.881	11.192	-19.920	-19.920	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.724	0.791	4.770	-44.285	-44.162	-0.001	-0.002	-0.120	0.000
116	A	117	ALA	0	-0.054	-0.014	7.557	2.010	2.010	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.026	0.000	8.662	-1.561	-1.561	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.028	-0.014	11.238	-1.994	-1.994	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.043	0.017	13.964	0.733	0.733	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.018	0.004	13.698	0.700	0.700	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.022	0.013	16.070	0.351	0.351	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.035	-0.022	16.261	-0.325	-0.325	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.040	-0.013	10.417	0.903	0.903	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.106	-0.040	14.242	0.214	0.214	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.006	-0.013	16.984	-0.352	-0.352	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.024	-0.004	19.192	0.575	0.575	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.061	0.001	21.767	-0.239	-0.239	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.830	0.894	25.169	-11.425	-11.425	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.023	-0.013	24.017	0.363	0.363	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.836	0.930	25.959	-9.415	-9.415	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.021	-0.011	28.993	0.009	0.009	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.907	0.983	31.325	-8.504	-8.504	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.005	0.008	33.667	0.103	0.103	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.022	0.007	34.848	-0.283	-0.283	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.033	0.019	36.925	0.204	0.204	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.067	-0.077	37.090	-0.260	-0.260	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.023	0.007	39.041	0.063	0.063	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.011	0.000	42.078	0.086	0.086	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.007	0.009	43.491	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.013	-0.011	46.639	0.048	0.048	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.853	-0.928	49.917	6.063	6.063	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.152	-0.085	53.070	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.050	0.014	53.819	0.108	0.108	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.919	-0.977	54.224	5.597	5.597	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.866	-0.914	51.854	6.065	6.065	0.000	0.000	0.000	0.000
146	A	147	TYR	0	0.014	-0.005	47.334	0.084	0.084	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.044	-0.017	50.245	0.086	0.086	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.014	0.007	51.636	0.053	0.053	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.044	0.001	41.799	0.105	0.105	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.015	0.000	46.897	0.171	0.171	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.819	-0.889	47.872	6.173	6.173	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.924	-0.949	45.722	6.786	6.786	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.106	-0.043	43.546	0.179	0.179	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.003	-0.013	43.797	0.148	0.148	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.867	-0.924	45.976	6.924	6.924	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.042	-0.020	39.394	0.318	0.318	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.037	0.014	41.166	0.189	0.189	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.058	-0.015	37.100	0.158	0.158	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.015	-0.008	39.659	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.032	-0.017	39.839	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.016	-0.006	41.072	0.135	0.135	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.833	0.917	36.655	-8.655	-8.655	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.010	-0.005	41.898	0.060	0.060	0.000	0.000	0.000	0.000
164	A	165	HIS	1	0.848	0.925	38.675	-7.846	-7.846	0.000	0.000	0.000	0.000
165	A	166	CYS	0	-0.062	-0.023	44.116	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.010	-0.015	47.179	0.052	0.052	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.045	-0.016	46.174	0.056	0.056	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.006	0.001	48.877	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.010	-0.008	52.606	-0.123	-0.123	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.915	-0.965	53.914	5.520	5.520	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.828	0.905	53.893	-5.966	-5.966	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.680	-0.831	50.287	6.412	6.412	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.012	0.000	52.877	0.045	0.045	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.020	-0.004	55.581	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.005	0.001	49.629	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.016	-0.020	50.357	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.893	-0.937	52.910	5.495	5.495	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.029	-0.010	56.238	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.013	-0.009	50.214	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.867	-0.920	52.778	6.126	6.126	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.060	-0.030	54.445	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.749	0.886	54.148	-5.987	-5.987	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.010	-0.051	51.276	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.117	0.085	52.063	0.124	0.124	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.113	-0.064	53.200	0.029	0.029	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.027	-0.018	50.193	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.051	-0.020	48.647	0.053	0.053	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.033	-0.007	45.134	0.158	0.158	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.746	0.859	42.705	-7.271	-7.271	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.073	0.037	43.973	0.128	0.128	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.023	0.003	38.899	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.003	-0.008	43.684	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.815	-0.894	39.943	7.974	7.974	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.008	-0.023	42.932	-0.123	-0.123	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.004	-0.010	41.682	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.032	-0.009	42.734	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.075	-0.048	44.159	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.041	-0.041	47.460	-0.194	-0.194	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.018	-0.029	49.605	0.042	0.042	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.054	0.022	50.367	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.933	-0.956	51.775	5.835	5.835	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.016	0.008	52.909	0.050	0.050	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.031	0.024	48.815	0.015	0.015	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.037	-0.020	50.668	0.023	0.023	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.870	0.936	52.531	-5.530	-5.530	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.059	0.035	50.139	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.037	0.032	49.220	0.027	0.027	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.794	0.870	50.497	-6.025	-6.025	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.049	-0.032	51.917	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	MET	0	0.017	0.002	45.952	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.797	-0.885	50.351	6.233	6.233	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.878	0.939	51.305	-5.565	-5.565	0.000	0.000	0.000	0.000
213	A	214	HIS	0	-0.048	-0.012	52.912	-0.162	-0.162	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.057	-0.018	49.714	0.104	0.104	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.008	-0.015	47.185	0.189	0.189	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.855	-0.901	41.167	7.602	7.602	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.003	-0.031	36.055	0.134	0.134	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.040	-0.016	43.038	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.803	-0.898	37.434	8.603	8.603	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.018	0.011	39.893	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.018	0.028	41.668	-0.175	-0.175	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.006	-0.017	44.505	-0.171	-0.171	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.047	0.020	43.076	0.258	0.258	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.715	-0.862	37.244	8.302	8.302	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.053	-0.035	35.881	0.036	0.036	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.885	-0.906	41.700	6.585	6.585	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.025	-0.008	39.085	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.967	0.972	43.873	-6.468	-6.468	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.044	-0.034	47.359	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.006	-0.009	40.539	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.061	-0.039	44.210	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.908	0.965	45.898	-6.019	-6.019	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.013	-0.002	46.322	-0.130	-0.130	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.046	0.036	42.720	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.057	-0.011	46.027	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.143	-0.083	48.722	-0.250	-0.250	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.080	-0.042	48.604	-0.149	-0.149	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.888	-0.930	47.687	6.592	6.592	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.067	-0.018	45.701	0.119	0.119	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.899	-0.958	38.662	8.337	8.337	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.018	-0.017	42.246	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.009	-0.025	36.807	0.220	0.220	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.036	-0.016	35.166	-0.155	-0.155	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.086	0.017	36.738	0.153	0.153	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.006	-0.001	33.428	0.115	0.115	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.090	-0.061	31.696	0.612	0.612	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.049	-0.008	33.095	-0.091	-0.091	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.039	-0.015	33.535	0.088	0.088	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.011	0.017	28.271	0.207	0.207	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.071	-0.058	27.444	0.486	0.486	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.041	0.007	22.974	-0.181	-0.181	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.005	0.003	27.670	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.799	-0.869	30.637	9.401	9.401	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.071	0.033	29.632	-0.315	-0.315	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.027	-0.028	30.146	-0.172	-0.172	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.020	-0.001	32.739	-0.180	-0.180	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.061	0.032	35.653	-0.279	-0.279	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.015	0.003	32.800	-0.258	-0.258	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.055	-0.049	35.709	-0.193	-0.193	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.107	-0.059	38.204	-0.267	-0.267	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.004	0.014	40.503	-0.229	-0.229	0.000	0.000	0.000	0.000
262	A	263	MET	0	-0.063	-0.019	39.520	-0.146	-0.146	0.000	0.000	0.000	0.000
263	A	264	TRP	0	0.033	0.011	33.296	0.055	0.055	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.011	0.013	39.530	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.779	-0.845	35.223	8.886	8.886	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.025	-0.033	30.690	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.897	0.979	32.015	-8.743	-8.743	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.041	-0.047	27.496	0.314	0.314	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.597	-0.764	26.548	11.714	11.714	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.002	0.001	21.653	0.214	0.214	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.146	-0.106	22.724	0.520	0.520	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.059	0.030	24.326	-0.183	-0.183	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.063	-0.036	24.824	0.148	0.148	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.003	-0.008	22.187	0.144	0.144	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.025	0.006	19.191	0.857	0.857	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.005	0.008	16.476	-0.406	-0.406	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.091	-0.072	15.585	0.136	0.136	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.028	0.012	17.564	0.372	0.372	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.105	0.056	21.275	-0.331	-0.331	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.040	0.018	18.546	-0.814	-0.814	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.803	0.899	18.434	-16.169	-16.169	0.000	0.000	0.000	0.000
282	A	283	CYS	0	0.011	0.009	22.880	-0.410	-0.410	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.075	0.045	24.537	-0.349	-0.349	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.014	0.000	23.986	-0.393	-0.393	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.050	-0.030	26.066	-0.339	-0.339	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.038	0.014	28.611	-0.393	-0.393	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.022	0.015	28.793	-0.340	-0.340	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.047	-0.008	30.212	-0.330	-0.330	0.000	0.000	0.000	0.000
289	A	290	HIS	0	-0.061	-0.036	31.828	-0.465	-0.465	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.100	-0.051	34.051	-0.329	-0.329	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.891	0.946	34.053	-8.592	-8.592	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.007	0.002	32.426	0.477	0.477	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.061	-0.038	27.127	-0.106	-0.106	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.725	-0.847	30.242	9.813	9.813	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.026	-0.022	26.759	0.015	0.015	0.000	0.000	0.000	0.000
296	A	297	GLN	0	0.010	0.030	29.788	-0.211	-0.211	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.038	-0.028	28.408	0.295	0.295	0.000	0.000	0.000	0.000
298	A	299	MET	0	0.001	0.013	29.529	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.057	0.008	30.146	0.037	0.037	0.000	0.000	0.000	0.000
300	A	301	TYR	0	0.047	0.034	28.040	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	302	THR	0	0.018	0.019	26.388	0.403	0.403	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.011	0.009	20.624	0.335	0.335	0.000	0.000	0.000	0.000
303	A	304	THR	0	0.021	0.007	23.160	0.483	0.483	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.024	-0.013	25.439	0.320	0.320	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.022	-0.001	22.172	0.082	0.082	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.038	-0.020	20.559	0.437	0.437	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.003	-0.024	21.571	0.454	0.454	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.017	0.022	24.355	0.069	0.069	0.000	0.000	0.000	0.000
309	A	310	HIS	0	-0.007	-0.017	19.637	0.260	0.260	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.024	-0.016	20.004	0.243	0.243	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.011	0.002	22.072	-0.087	-0.087	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.023	0.003	23.569	-0.293	-0.293	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.019	-0.001	20.430	0.064	0.064	0.000	0.000	0.000	0.000
314	A	315	HIS	1	0.826	0.903	21.721	-13.837	-13.837	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.820	-0.915	25.351	11.186	11.186	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.091	-0.039	28.508	0.032	0.032	0.000	0.000	0.000	0.000
317	A	318	CYS	0	-0.047	-0.013	29.552	0.239	0.239	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.001	-0.003	31.590	0.229	0.229	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.032	-0.031	33.517	-0.094	-0.094	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.011	-0.003	28.014	0.337	0.337	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.810	-0.886	31.690	8.765	8.765	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.030	-0.029	32.246	0.349	0.349	0.000	0.000	0.000	0.000
323	A	324	PHE	0	0.006	0.009	34.380	-0.276	-0.276	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.018	0.028	36.313	0.166	0.166	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.036	0.011	39.086	-0.188	-0.188	0.000	0.000	0.000	0.000
326	A	327	TYR	0	0.029	-0.006	34.514	0.157	0.157	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.808	-0.909	35.123	8.470	8.470	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.032	0.037	35.275	0.171	0.171	0.000	0.000	0.000	0.000
329	A	330	PHE	0	-0.020	-0.021	31.852	0.210	0.210	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.781	-0.872	30.735	9.933	9.933	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.007	-0.002	30.934	0.109	0.109	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.021	-0.011	28.774	0.352	0.352	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.010	0.009	27.034	0.726	0.726	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.820	0.906	24.682	-12.838	-12.838	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.049	-0.014	24.489	0.232	0.232	0.000	0.000	0.000	0.000
336	A	337	GLN	0	-0.017	-0.025	27.114	-0.177	-0.177	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.009	0.011	25.054	0.077	0.077	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.769	0.863	29.536	-9.130	-9.130	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.009	-0.008	32.661	0.383	0.383	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.764	-0.862	34.626	8.816	8.816	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.841	0.909	36.452	-7.343	-7.343	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.938	-0.964	37.140	8.368	8.368	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.040	0.027	38.122	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.100	-0.066	32.959	0.124	0.124	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.021	0.029	29.363	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	347	HIS	0	-0.065	-0.070	28.171	0.424	0.424	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.006	0.007	22.847	0.125	0.125	0.000	0.000	0.000	0.000
348	A	349	PRO	0	-0.015	-0.009	22.334	-0.162	-0.162	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.014	-0.001	22.525	0.330	0.330	0.000	0.000	0.000	0.000
350	A	351	GLY	0	-0.019	-0.001	19.375	0.418	0.418	0.000	0.000	0.000	0.000
351	A	352	ASN	0	0.032	0.020	13.894	-0.483	-0.483	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.015	0.017	14.368	-0.420	-0.420	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.008	-0.015	14.997	-0.783	-0.783	0.000	0.000	0.000	0.000
354	A	355	GLY	0	-0.035	-0.007	17.879	-0.931	-0.931	0.000	0.000	0.000	0.000
355	A	356	VAL	0	-0.030	-0.023	19.525	-0.811	-0.811	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.884	-0.930	20.240	14.009	14.009	0.000	0.000	0.000	0.000
357	A	358	MET	0	0.013	0.004	22.370	-0.642	-0.642	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.875	-0.947	24.227	10.822	10.822	0.000	0.000	0.000	0.000
359	A	360	TRP	0	0.026	-0.022	20.309	-0.309	-0.309	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.920	-0.960	26.085	10.687	10.687	0.000	0.000	0.000	0.000
361	A	362	ALA	0	-0.017	0.005	29.487	-0.328	-0.328	0.000	0.000	0.000	0.000
362	A	363	VAL	0	0.000	-0.006	25.695	-0.219	-0.219	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.870	0.944	27.634	-10.968	-10.968	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.926	-0.959	30.015	8.396	8.396	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.021	0.025	32.062	-0.228	-0.228	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.059	-0.029	29.684	0.095	0.095	0.000	0.000	0.000	0.000
367	A	368	PHE	0	0.007	0.015	31.733	-0.140	-0.140	0.000	0.000	0.000	0.000
368	A	369	ALA	0	-0.050	-0.049	31.156	-0.206	-0.206	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.013	-0.010	27.062	0.224	0.224	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.110	-0.079	25.361	-0.317	-0.317	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.011	0.000	21.779	0.295	0.295	0.000	0.000	0.000	0.000
372	A	373	PHE	0	-0.032	-0.015	19.961	-0.518	-0.518	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.829	-0.915	18.448	14.972	14.972	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.863	-0.935	13.413	19.425	19.425	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.106	-0.036	18.254	-1.167	-1.167	0.000	0.000	0.000	0.000

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