FMO DATABASE

FMODB ID: 4J1KN

Calculation Name: 1FC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FC7

Chain ID: A

ChEMBL ID:

UniProt ID: O04073

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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5745554.34651
FMO2-HF: Nuclear repulsion	5605291.670304
FMO2-HF: Total energy	-140262.676207
FMO2-MP2: Total energy	-140679.377376

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:78:VAL)

Summations of interaction energy for fragment #1(A:78:VAL)

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.
-7.794	-1.335	6.173	-4.573	-8.062	-0.021

Interaction energy analysis for fragmet #1(A:78:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.014

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	80	SER	0	0.061	0.006	2.851	-3.040	0.321	0.309	-1.878	-1.792	-0.004
4	A	81	GLU	-1	-0.773	-0.807	5.501	-0.525	-0.525	0.000	0.000	0.000	0.000
5	A	82	GLN	0	0.043	0.013	2.407	-2.452	-1.422	4.234	-2.006	-3.258	-0.017
6	A	83	LEU	0	-0.031	-0.016	2.395	-0.777	0.650	1.585	-0.546	-2.467	0.000
7	A	84	LEU	0	0.019	0.026	4.207	0.237	0.336	0.001	-0.025	-0.076	0.000
8	A	85	PHE	0	0.013	-0.009	6.735	0.195	0.195	0.000	0.000	0.000	0.000
9	A	86	LEU	0	-0.029	-0.026	3.152	-0.190	0.120	0.038	-0.072	-0.276	0.000
10	A	87	GLU	-1	-0.858	-0.897	7.150	-0.414	-0.414	0.000	0.000	0.000	0.000
11	A	88	ALA	0	0.048	0.030	10.042	0.054	0.054	0.000	0.000	0.000	0.000
12	A	89	TRP	0	0.017	-0.003	9.553	0.073	0.073	0.000	0.000	0.000	0.000
13	A	90	ARG	1	0.920	0.960	7.093	0.103	0.103	0.000	0.000	0.000	0.000
14	A	91	ALA	0	0.004	0.003	12.128	0.010	0.010	0.000	0.000	0.000	0.000
15	A	92	VAL	0	0.028	0.016	15.102	0.008	0.008	0.000	0.000	0.000	0.000
16	A	93	ASP	-1	-0.950	-0.970	13.870	0.185	0.185	0.000	0.000	0.000	0.000
17	A	94	ARG	1	0.953	0.973	14.086	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	95	ALA	0	-0.006	-0.002	17.673	0.002	0.002	0.000	0.000	0.000	0.000
19	A	96	TYR	0	-0.007	-0.002	19.713	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	97	VAL	0	0.009	0.008	21.478	0.009	0.009	0.000	0.000	0.000	0.000
21	A	98	ASP	-1	-0.777	-0.867	23.684	0.082	0.082	0.000	0.000	0.000	0.000
22	A	99	LYS	1	0.802	0.890	19.516	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	100	SER	0	-0.079	-0.061	22.020	0.016	0.016	0.000	0.000	0.000	0.000
24	A	101	PHE	0	-0.041	-0.030	18.149	0.013	0.013	0.000	0.000	0.000	0.000
25	A	102	ASN	0	-0.025	-0.028	21.600	0.006	0.006	0.000	0.000	0.000	0.000
26	A	103	GLY	0	0.019	0.020	24.324	0.001	0.001	0.000	0.000	0.000	0.000
27	A	104	GLN	0	-0.052	-0.009	19.086	0.032	0.032	0.000	0.000	0.000	0.000
28	A	105	SER	0	0.007	-0.011	17.901	0.011	0.011	0.000	0.000	0.000	0.000
29	A	106	TRP	0	0.057	0.019	14.330	0.059	0.059	0.000	0.000	0.000	0.000
30	A	107	PHE	0	0.030	0.012	10.190	0.017	0.017	0.000	0.000	0.000	0.000
31	A	108	LYS	1	0.956	0.970	11.810	-0.295	-0.295	0.000	0.000	0.000	0.000
32	A	109	LEU	0	0.035	0.047	13.060	0.057	0.057	0.000	0.000	0.000	0.000
33	A	110	ARG	1	0.880	0.937	7.147	-0.742	-0.742	0.000	0.000	0.000	0.000
34	A	111	GLU	-1	-0.828	-0.895	7.554	1.462	1.462	0.000	0.000	0.000	0.000
35	A	112	THR	0	-0.032	-0.029	9.108	0.096	0.096	0.000	0.000	0.000	0.000
36	A	113	TYR	0	0.057	0.009	10.187	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	114	LEU	0	-0.012	-0.004	3.551	-0.279	-0.047	0.006	-0.046	-0.193	0.000
38	A	115	LYS	1	0.847	0.923	6.160	-1.637	-1.637	0.000	0.000	0.000	0.000
39	A	116	LYS	1	0.801	0.895	8.904	-0.432	-0.432	0.000	0.000	0.000	0.000
40	A	117	GLU	-1	-0.786	-0.860	10.371	0.035	0.035	0.000	0.000	0.000	0.000
41	A	118	PRO	0	-0.015	0.007	9.874	0.002	0.002	0.000	0.000	0.000	0.000
42	A	119	MET	0	-0.022	-0.020	6.949	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	120	ASP	-1	-0.817	-0.907	8.550	-0.664	-0.664	0.000	0.000	0.000	0.000
44	A	121	ARG	1	0.890	0.932	10.806	0.266	0.266	0.000	0.000	0.000	0.000
45	A	122	ARG	1	0.818	0.874	10.542	0.801	0.801	0.000	0.000	0.000	0.000
46	A	123	ALA	0	0.039	0.024	13.094	0.037	0.037	0.000	0.000	0.000	0.000
47	A	124	GLN	0	0.015	0.007	13.140	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	125	THR	0	-0.010	-0.031	8.694	0.070	0.070	0.000	0.000	0.000	0.000
49	A	126	TYR	0	-0.039	-0.056	11.361	0.067	0.067	0.000	0.000	0.000	0.000
50	A	127	ASP	-1	-0.825	-0.892	14.482	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	128	ALA	0	-0.011	-0.003	11.273	0.046	0.046	0.000	0.000	0.000	0.000
52	A	129	ILE	0	-0.008	-0.009	10.911	0.057	0.057	0.000	0.000	0.000	0.000
53	A	130	ARG	1	0.761	0.842	13.873	0.197	0.197	0.000	0.000	0.000	0.000
54	A	131	LYS	1	0.786	0.881	15.303	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	132	LEU	0	-0.041	-0.021	11.678	0.026	0.026	0.000	0.000	0.000	0.000
56	A	133	LEU	0	-0.016	-0.012	15.308	0.018	0.018	0.000	0.000	0.000	0.000
57	A	134	ALA	0	-0.002	0.004	18.285	0.008	0.008	0.000	0.000	0.000	0.000
58	A	135	VAL	0	-0.028	-0.009	18.064	0.005	0.005	0.000	0.000	0.000	0.000
59	A	136	LEU	0	-0.012	0.006	19.038	0.010	0.010	0.000	0.000	0.000	0.000
60	A	137	ASP	-1	-0.864	-0.906	22.516	0.043	0.043	0.000	0.000	0.000	0.000
61	A	138	ASP	-1	-0.788	-0.857	24.573	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	139	PRO	0	-0.036	-0.007	25.024	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	140	PHE	0	-0.015	-0.012	26.980	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	141	THR	0	-0.040	-0.022	20.647	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	142	ARG	1	0.787	0.891	21.603	0.043	0.043	0.000	0.000	0.000	0.000
66	A	143	PHE	0	0.008	-0.004	15.051	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	144	LEU	0	-0.021	-0.005	18.845	0.007	0.007	0.000	0.000	0.000	0.000
68	A	145	GLU	-1	-0.772	-0.874	18.243	-0.226	-0.226	0.000	0.000	0.000	0.000
69	A	146	PRO	0	0.054	0.027	17.796	0.026	0.026	0.000	0.000	0.000	0.000
70	A	147	SER	0	-0.040	-0.017	20.474	0.023	0.023	0.000	0.000	0.000	0.000
71	A	148	ARG	1	0.867	0.921	23.055	0.141	0.141	0.000	0.000	0.000	0.000
72	A	149	LEU	0	0.021	0.023	20.155	0.016	0.016	0.000	0.000	0.000	0.000
73	A	150	ALA	0	0.003	-0.010	23.558	0.011	0.011	0.000	0.000	0.000	0.000
74	A	151	ALA	0	-0.051	-0.023	25.728	0.009	0.009	0.000	0.000	0.000	0.000
75	A	152	LEU	0	0.023	0.007	25.537	0.008	0.008	0.000	0.000	0.000	0.000
76	A	153	ARG	1	0.799	0.856	21.961	0.150	0.150	0.000	0.000	0.000	0.000
77	A	154	ARG	1	0.892	0.963	28.204	0.132	0.132	0.000	0.000	0.000	0.000
78	A	155	GLY	0	0.049	0.031	31.549	0.006	0.006	0.000	0.000	0.000	0.000
79	A	156	THR	0	-0.006	-0.001	33.430	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	157	ALA	0	-0.052	-0.012	36.373	0.004	0.004	0.000	0.000	0.000	0.000
81	A	158	GLY	0	-0.017	-0.032	37.770	0.004	0.004	0.000	0.000	0.000	0.000
82	A	159	SER	0	-0.092	-0.045	37.734	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	160	VAL	0	0.025	0.002	34.026	0.003	0.003	0.000	0.000	0.000	0.000
84	A	161	THR	0	-0.067	-0.026	37.364	0.005	0.005	0.000	0.000	0.000	0.000
85	A	162	GLY	0	0.095	0.025	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	163	VAL	0	0.036	0.023	40.462	0.002	0.002	0.000	0.000	0.000	0.000
87	A	164	GLY	0	-0.013	-0.003	41.961	0.003	0.003	0.000	0.000	0.000	0.000
88	A	165	LEU	0	-0.014	-0.005	40.504	0.003	0.003	0.000	0.000	0.000	0.000
89	A	166	GLU	-1	-0.855	-0.915	37.554	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	167	ILE	0	-0.014	-0.009	33.762	0.003	0.003	0.000	0.000	0.000	0.000
91	A	168	THR	0	-0.044	-0.028	34.409	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	169	TYR	0	-0.014	-0.024	29.239	0.000	0.000	0.000	0.000	0.000	0.000
93	A	170	ASP	-1	-0.778	-0.901	34.714	0.000	0.000	0.000	0.000	0.000	0.000
94	A	171	GLY	0	0.003	0.013	36.677	0.002	0.002	0.000	0.000	0.000	0.000
95	A	172	GLY	0	0.011	0.009	38.216	0.003	0.003	0.000	0.000	0.000	0.000
96	A	173	SER	0	-0.050	-0.022	32.814	0.001	0.001	0.000	0.000	0.000	0.000
97	A	174	GLY	0	0.045	0.031	34.137	0.003	0.003	0.000	0.000	0.000	0.000
98	A	175	LYS	1	0.906	0.937	26.903	0.004	0.004	0.000	0.000	0.000	0.000
99	A	176	ASP	-1	-0.795	-0.880	33.139	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	177	VAL	0	0.016	0.006	33.551	0.001	0.001	0.000	0.000	0.000	0.000
101	A	178	VAL	0	-0.002	-0.003	36.342	0.000	0.000	0.000	0.000	0.000	0.000
102	A	179	VAL	0	0.017	0.011	38.695	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	180	LEU	0	-0.064	-0.018	38.035	0.003	0.003	0.000	0.000	0.000	0.000
104	A	181	THR	0	0.023	-0.019	40.582	0.003	0.003	0.000	0.000	0.000	0.000
105	A	182	PRO	0	-0.017	0.017	42.533	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	183	ALA	0	-0.010	0.001	43.077	0.001	0.001	0.000	0.000	0.000	0.000
107	A	184	PRO	0	0.035	0.010	44.989	0.000	0.000	0.000	0.000	0.000	0.000
108	A	185	GLY	0	-0.003	-0.002	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	186	GLY	0	-0.015	-0.013	46.598	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	187	PRO	0	-0.045	-0.041	45.685	0.002	0.002	0.000	0.000	0.000	0.000
111	A	188	ALA	0	0.056	0.024	45.120	0.001	0.001	0.000	0.000	0.000	0.000
112	A	189	GLU	-1	-0.842	-0.911	47.215	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	190	LYS	1	0.833	0.918	49.480	0.034	0.034	0.000	0.000	0.000	0.000
114	A	191	ALA	0	-0.009	0.009	49.711	0.001	0.001	0.000	0.000	0.000	0.000
115	A	192	GLY	0	-0.035	-0.015	51.757	0.001	0.001	0.000	0.000	0.000	0.000
116	A	193	ALA	0	-0.027	-0.003	46.504	0.001	0.001	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.778	0.837	47.707	0.014	0.014	0.000	0.000	0.000	0.000
118	A	195	ALA	0	0.018	0.013	44.558	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	196	GLY	0	-0.033	-0.025	43.667	0.002	0.002	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.845	-0.917	44.433	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	198	VAL	0	-0.013	-0.011	40.443	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	199	ILE	0	0.000	-0.005	38.435	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	200	VAL	0	-0.035	-0.016	39.404	0.001	0.001	0.000	0.000	0.000	0.000
124	A	201	THR	0	-0.025	-0.034	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	202	VAL	0	0.033	0.008	37.279	0.001	0.001	0.000	0.000	0.000	0.000
126	A	203	ASP	-1	-0.794	-0.905	38.258	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	204	GLY	0	-0.012	0.007	39.528	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	205	THR	0	-0.056	-0.023	33.853	0.001	0.001	0.000	0.000	0.000	0.000
129	A	206	ALA	0	0.010	0.000	36.328	0.001	0.001	0.000	0.000	0.000	0.000
130	A	207	VAL	0	0.021	0.000	34.117	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	208	LYS	1	0.775	0.878	33.389	0.007	0.007	0.000	0.000	0.000	0.000
132	A	209	GLY	0	0.001	0.003	30.549	0.001	0.001	0.000	0.000	0.000	0.000
133	A	210	LEU	0	0.002	0.017	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	211	SER	0	0.004	0.012	25.045	0.010	0.010	0.000	0.000	0.000	0.000
135	A	212	LEU	0	0.021	0.011	27.795	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	213	TYR	0	0.003	0.010	25.441	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	214	ASP	-1	-0.772	-0.895	26.495	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	215	VAL	0	-0.001	-0.001	29.304	0.000	0.000	0.000	0.000	0.000	0.000
139	A	216	SER	0	-0.002	-0.014	31.658	0.003	0.003	0.000	0.000	0.000	0.000
140	A	217	ASP	-1	-0.887	-0.934	28.835	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	218	LEU	0	-0.022	0.001	32.383	0.001	0.001	0.000	0.000	0.000	0.000
142	A	219	LEU	0	-0.002	0.003	34.950	0.002	0.002	0.000	0.000	0.000	0.000
143	A	220	GLN	0	-0.080	-0.052	32.875	0.004	0.004	0.000	0.000	0.000	0.000
144	A	221	GLY	0	0.007	-0.003	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	222	GLU	-1	-0.819	-0.883	37.962	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	223	ALA	0	-0.013	0.004	40.529	0.003	0.003	0.000	0.000	0.000	0.000
147	A	224	ASP	-1	-0.892	-0.950	43.793	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	225	SER	0	-0.053	-0.018	42.187	0.001	0.001	0.000	0.000	0.000	0.000
149	A	226	GLN	0	-0.040	-0.045	44.573	0.002	0.002	0.000	0.000	0.000	0.000
150	A	227	VAL	0	-0.022	-0.006	40.416	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	228	GLU	-1	-0.879	-0.914	43.177	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	229	VAL	0	-0.011	-0.015	41.393	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	230	VAL	0	-0.002	0.016	42.896	0.002	0.002	0.000	0.000	0.000	0.000
154	A	231	LEU	0	-0.002	0.002	43.006	0.000	0.000	0.000	0.000	0.000	0.000
155	A	232	HIS	0	-0.022	-0.022	44.228	0.001	0.001	0.000	0.000	0.000	0.000
156	A	233	ALA	0	0.035	0.036	46.231	0.000	0.000	0.000	0.000	0.000	0.000
157	A	234	PRO	0	0.023	0.017	46.011	0.001	0.001	0.000	0.000	0.000	0.000
158	A	235	GLY	0	-0.014	-0.006	46.173	0.001	0.001	0.000	0.000	0.000	0.000
159	A	236	ALA	0	-0.026	-0.017	47.835	0.001	0.001	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.022	-0.002	45.570	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	238	SER	0	0.014	0.013	47.512	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	239	ASN	0	-0.045	-0.015	50.787	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	240	THR	0	0.021	-0.003	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	241	ARG	1	0.899	0.943	48.587	0.017	0.017	0.000	0.000	0.000	0.000
165	A	242	THR	0	0.028	0.027	47.267	0.000	0.000	0.000	0.000	0.000	0.000
166	A	243	LEU	0	-0.027	-0.011	46.869	0.001	0.001	0.000	0.000	0.000	0.000
167	A	244	GLN	0	0.005	-0.005	46.630	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	245	LEU	0	-0.053	-0.023	44.741	0.001	0.001	0.000	0.000	0.000	0.000
169	A	246	THR	0	0.034	0.019	45.940	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	247	ARG	1	0.794	0.922	38.484	0.060	0.060	0.000	0.000	0.000	0.000
171	A	248	GLN	0	-0.019	-0.032	43.706	0.001	0.001	0.000	0.000	0.000	0.000
172	A	249	LYS	1	0.980	0.983	42.948	0.051	0.051	0.000	0.000	0.000	0.000
173	A	250	VAL	0	0.011	0.011	43.799	0.002	0.002	0.000	0.000	0.000	0.000
174	A	251	THR	0	-0.040	-0.030	44.096	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	252	ILE	0	0.028	0.017	43.131	0.002	0.002	0.000	0.000	0.000	0.000
176	A	253	ASN	0	0.006	-0.003	46.399	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	254	PRO	0	-0.041	-0.007	45.924	0.001	0.001	0.000	0.000	0.000	0.000
178	A	255	VAL	0	0.012	-0.004	47.856	0.002	0.002	0.000	0.000	0.000	0.000
179	A	256	THR	0	-0.037	-0.004	51.269	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	257	PHE	0	-0.006	-0.001	54.943	0.001	0.001	0.000	0.000	0.000	0.000
181	A	258	THR	0	-0.008	-0.008	57.726	0.000	0.000	0.000	0.000	0.000	0.000
182	A	259	THR	0	0.023	-0.010	61.511	0.000	0.000	0.000	0.000	0.000	0.000
183	A	260	CYS	0	-0.033	0.005	61.856	0.001	0.001	0.000	0.000	0.000	0.000
184	A	261	SER	0	0.051	0.005	65.760	0.001	0.001	0.000	0.000	0.000	0.000
185	A	262	ASN	0	-0.027	-0.012	69.447	0.000	0.000	0.000	0.000	0.000	0.000
186	A	263	VAL	0	-0.008	0.006	66.550	0.000	0.000	0.000	0.000	0.000	0.000
187	A	264	ALA	0	0.063	0.033	69.430	0.001	0.001	0.000	0.000	0.000	0.000
188	A	265	ALA	0	0.013	-0.020	69.161	0.000	0.000	0.000	0.000	0.000	0.000
189	A	266	ALA	0	-0.040	-0.008	68.008	0.000	0.000	0.000	0.000	0.000	0.000
190	A	267	ALA	0	0.036	0.011	64.395	0.000	0.000	0.000	0.000	0.000	0.000
191	A	268	LEU	0	-0.025	-0.002	64.331	0.000	0.000	0.000	0.000	0.000	0.000
192	A	269	PRO	0	0.007	0.017	63.317	0.001	0.001	0.000	0.000	0.000	0.000
193	A	270	PRO	0	0.020	-0.018	64.631	0.000	0.000	0.000	0.000	0.000	0.000
194	A	271	GLY	0	-0.004	0.003	67.336	0.000	0.000	0.000	0.000	0.000	0.000
195	A	272	ALA	0	-0.013	0.001	67.981	0.000	0.000	0.000	0.000	0.000	0.000
196	A	273	ALA	0	-0.009	0.006	69.538	0.000	0.000	0.000	0.000	0.000	0.000
197	A	274	LYS	1	0.852	0.906	69.140	0.007	0.007	0.000	0.000	0.000	0.000
198	A	275	GLN	0	-0.032	-0.004	69.958	0.000	0.000	0.000	0.000	0.000	0.000
199	A	276	GLN	0	-0.034	-0.029	67.066	0.000	0.000	0.000	0.000	0.000	0.000
200	A	277	LEU	0	-0.012	0.009	62.764	0.001	0.001	0.000	0.000	0.000	0.000
201	A	278	GLY	0	0.035	0.007	61.147	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	279	TYR	0	-0.067	-0.050	55.275	0.000	0.000	0.000	0.000	0.000	0.000
203	A	280	VAL	0	0.023	-0.011	52.982	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	281	ARG	1	0.800	0.916	48.756	0.019	0.019	0.000	0.000	0.000	0.000
205	A	282	LEU	0	-0.008	-0.010	46.075	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	283	ALA	0	0.015	0.006	47.945	0.001	0.001	0.000	0.000	0.000	0.000
207	A	284	THR	0	-0.003	-0.004	42.095	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	285	PHE	0	0.021	0.033	40.978	0.001	0.001	0.000	0.000	0.000	0.000
209	A	286	ASN	0	0.057	0.009	40.408	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	287	SER	0	0.019	-0.013	40.829	0.001	0.001	0.000	0.000	0.000	0.000
211	A	288	ASN	0	-0.020	0.004	42.259	0.000	0.000	0.000	0.000	0.000	0.000
212	A	289	THR	0	0.015	0.000	44.832	0.001	0.001	0.000	0.000	0.000	0.000
213	A	290	THR	0	0.038	0.031	44.162	0.002	0.002	0.000	0.000	0.000	0.000
214	A	291	ALA	0	0.056	0.024	46.893	0.002	0.002	0.000	0.000	0.000	0.000
215	A	292	ALA	0	-0.015	-0.008	49.566	0.001	0.001	0.000	0.000	0.000	0.000
216	A	293	ALA	0	0.035	0.013	49.601	0.001	0.001	0.000	0.000	0.000	0.000
217	A	294	GLN	0	0.035	0.016	50.855	0.000	0.000	0.000	0.000	0.000	0.000
218	A	295	GLN	0	-0.016	-0.003	52.604	0.002	0.002	0.000	0.000	0.000	0.000
219	A	296	ALA	0	0.021	0.014	54.527	0.001	0.001	0.000	0.000	0.000	0.000
220	A	297	PHE	0	0.041	-0.001	51.109	0.001	0.001	0.000	0.000	0.000	0.000
221	A	298	THR	0	-0.002	-0.005	56.246	0.001	0.001	0.000	0.000	0.000	0.000
222	A	299	GLU	-1	-0.799	-0.898	58.592	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	300	LEU	0	-0.056	-0.001	58.241	0.001	0.001	0.000	0.000	0.000	0.000
224	A	301	SER	0	-0.005	-0.016	59.919	0.001	0.001	0.000	0.000	0.000	0.000
225	A	302	LYS	1	0.793	0.885	61.685	0.015	0.015	0.000	0.000	0.000	0.000
226	A	303	GLN	0	-0.036	-0.002	63.665	0.001	0.001	0.000	0.000	0.000	0.000
227	A	304	GLY	0	0.014	0.015	65.472	0.000	0.000	0.000	0.000	0.000	0.000
228	A	305	VAL	0	-0.058	-0.023	62.510	0.000	0.000	0.000	0.000	0.000	0.000
229	A	306	ALA	0	-0.008	-0.001	65.334	0.000	0.000	0.000	0.000	0.000	0.000
230	A	307	GLY	0	0.027	-0.004	62.447	0.001	0.001	0.000	0.000	0.000	0.000
231	A	308	LEU	0	-0.023	-0.004	57.321	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	309	VAL	0	0.024	-0.002	57.207	0.001	0.001	0.000	0.000	0.000	0.000
233	A	310	LEU	0	0.021	0.029	49.846	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	311	ASP	-1	-0.761	-0.842	52.505	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	312	ILE	0	0.017	0.017	46.355	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	313	ARG	1	0.789	0.877	47.241	0.012	0.012	0.000	0.000	0.000	0.000
237	A	314	ASN	0	-0.008	-0.004	46.291	0.000	0.000	0.000	0.000	0.000	0.000
238	A	315	ASN	0	0.017	0.002	43.457	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	316	GLY	0	0.103	0.049	40.179	0.002	0.002	0.000	0.000	0.000	0.000
240	A	317	GLY	0	-0.002	0.009	39.033	0.001	0.001	0.000	0.000	0.000	0.000
241	A	318	GLY	0	0.008	0.004	37.378	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	319	LEU	0	-0.036	-0.042	35.883	0.001	0.001	0.000	0.000	0.000	0.000
243	A	320	PHE	0	0.064	0.032	35.729	0.002	0.002	0.000	0.000	0.000	0.000
244	A	321	PRO	0	0.022	0.005	36.236	0.002	0.002	0.000	0.000	0.000	0.000
245	A	322	ALA	0	-0.009	0.006	39.208	0.002	0.002	0.000	0.000	0.000	0.000
246	A	323	GLY	0	0.027	0.018	41.290	0.001	0.001	0.000	0.000	0.000	0.000
247	A	324	VAL	0	0.016	0.004	39.495	0.002	0.002	0.000	0.000	0.000	0.000
248	A	325	ASN	0	-0.039	-0.025	42.647	0.002	0.002	0.000	0.000	0.000	0.000
249	A	326	VAL	0	0.007	-0.015	45.129	0.001	0.001	0.000	0.000	0.000	0.000
250	A	327	ALA	0	0.025	0.009	45.303	0.001	0.001	0.000	0.000	0.000	0.000
251	A	328	ARG	1	0.813	0.904	42.347	0.010	0.010	0.000	0.000	0.000	0.000
252	A	329	MET	0	-0.048	-0.004	48.027	0.001	0.001	0.000	0.000	0.000	0.000
253	A	330	LEU	0	0.009	0.018	50.647	0.000	0.000	0.000	0.000	0.000	0.000
254	A	331	VAL	0	0.026	0.010	49.439	0.001	0.001	0.000	0.000	0.000	0.000
255	A	332	ASP	-1	-0.762	-0.828	50.608	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	333	ARG	1	0.819	0.877	50.259	0.001	0.001	0.000	0.000	0.000	0.000
257	A	334	GLY	0	0.058	0.039	48.451	0.000	0.000	0.000	0.000	0.000	0.000
258	A	335	ASP	-1	-0.840	-0.910	43.172	0.006	0.006	0.000	0.000	0.000	0.000
259	A	336	LEU	0	-0.038	-0.030	43.286	0.000	0.000	0.000	0.000	0.000	0.000
260	A	337	VAL	0	-0.015	-0.016	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	338	LEU	0	-0.009	0.014	37.510	0.000	0.000	0.000	0.000	0.000	0.000
262	A	339	ILE	0	-0.021	-0.002	31.200	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	340	ALA	0	0.029	0.010	31.845	0.003	0.003	0.000	0.000	0.000	0.000
264	A	341	ASP	-1	-0.786	-0.888	26.776	0.043	0.043	0.000	0.000	0.000	0.000
265	A	342	SER	0	-0.017	0.006	25.924	0.004	0.004	0.000	0.000	0.000	0.000
266	A	343	GLN	0	-0.063	-0.035	26.243	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	344	GLY	0	0.027	0.018	28.940	0.001	0.001	0.000	0.000	0.000	0.000
268	A	345	ILE	0	0.000	-0.011	31.595	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	346	ARG	1	0.775	0.879	25.909	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	347	ASP	-1	-0.821	-0.887	31.669	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	348	ILE	0	-0.046	-0.023	33.970	0.002	0.002	0.000	0.000	0.000	0.000
272	A	349	TYR	0	-0.047	-0.039	34.287	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	350	SER	0	0.014	-0.013	40.199	0.000	0.000	0.000	0.000	0.000	0.000
274	A	351	ALA	0	-0.042	-0.016	43.810	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	352	ASP	-1	-0.821	-0.916	45.907	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	353	GLY	0	-0.008	-0.001	47.920	0.000	0.000	0.000	0.000	0.000	0.000
277	A	354	ASN	0	-0.113	-0.050	47.749	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.062	-0.043	51.150	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	356	ILE	0	-0.062	-0.034	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	357	ASP	-1	-0.759	-0.843	55.306	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	358	SER	0	-0.029	-0.022	55.225	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	ALA	0	-0.030	-0.010	56.633	0.001	0.001	0.000	0.000	0.000	0.000
283	A	360	THR	0	-0.039	-0.030	60.164	0.001	0.001	0.000	0.000	0.000	0.000
284	A	361	PRO	0	0.009	0.007	59.513	0.000	0.000	0.000	0.000	0.000	0.000
285	A	362	LEU	0	0.020	0.011	53.338	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	363	VAL	0	-0.030	0.000	56.194	0.001	0.001	0.000	0.000	0.000	0.000
287	A	364	VAL	0	0.005	-0.009	49.815	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	365	LEU	0	-0.016	-0.004	52.733	0.001	0.001	0.000	0.000	0.000	0.000
289	A	366	VAL	0	-0.010	-0.014	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	367	ASN	0	0.042	-0.013	48.040	0.000	0.000	0.000	0.000	0.000	0.000
291	A	368	ARG	1	0.847	0.889	45.731	0.007	0.007	0.000	0.000	0.000	0.000
292	A	369	GLY	0	0.060	0.017	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	370	THR	0	-0.088	-0.039	44.013	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	371	ALA	0	-0.005	-0.030	39.518	0.002	0.002	0.000	0.000	0.000	0.000
295	A	372	SER	0	0.035	0.025	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	373	ALA	0	-0.006	0.002	38.219	0.002	0.002	0.000	0.000	0.000	0.000
297	A	374	SER	0	0.004	-0.016	39.588	0.001	0.001	0.000	0.000	0.000	0.000
298	A	375	GLU	-1	-0.748	-0.825	40.131	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	376	VAL	0	-0.018	-0.002	38.304	0.002	0.002	0.000	0.000	0.000	0.000
300	A	377	LEU	0	-0.004	0.013	41.607	0.001	0.001	0.000	0.000	0.000	0.000
301	A	378	ALA	0	0.016	0.001	44.886	0.001	0.001	0.000	0.000	0.000	0.000
302	A	379	GLY	0	0.030	0.006	44.433	0.001	0.001	0.000	0.000	0.000	0.000
303	A	380	ALA	0	0.006	0.014	44.558	0.001	0.001	0.000	0.000	0.000	0.000
304	A	381	LEU	0	-0.032	-0.004	46.165	0.001	0.001	0.000	0.000	0.000	0.000
305	A	382	LYS	1	0.829	0.919	48.573	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	383	ASP	-1	-0.780	-0.892	45.781	0.009	0.009	0.000	0.000	0.000	0.000
307	A	384	SER	0	-0.055	-0.050	49.008	0.001	0.001	0.000	0.000	0.000	0.000
308	A	385	LYS	1	0.793	0.903	50.947	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	386	ARG	1	0.763	0.892	52.401	0.004	0.004	0.000	0.000	0.000	0.000
310	A	387	GLY	0	0.031	0.011	53.749	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	388	LEU	0	-0.081	-0.026	54.466	0.001	0.001	0.000	0.000	0.000	0.000
312	A	389	ILE	0	0.007	0.006	49.791	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	390	ALA	0	0.032	0.008	53.000	0.001	0.001	0.000	0.000	0.000	0.000
314	A	391	GLY	0	0.025	0.024	53.289	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	392	GLU	-1	-0.771	-0.849	49.724	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	393	ARG	1	0.857	0.914	42.853	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	394	THR	0	-0.070	-0.042	43.360	0.000	0.000	0.000	0.000	0.000	0.000
318	A	395	PHE	0	-0.020	-0.014	37.454	0.001	0.001	0.000	0.000	0.000	0.000
319	A	396	GLY	0	0.049	0.029	39.707	0.002	0.002	0.000	0.000	0.000	0.000
320	A	397	LYS	1	0.857	0.932	34.062	0.024	0.024	0.000	0.000	0.000	0.000
321	A	398	GLY	0	0.015	-0.022	35.697	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	399	LEU	0	-0.036	-0.009	29.309	0.003	0.003	0.000	0.000	0.000	0.000
323	A	400	ILE	0	0.020	0.019	28.951	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	401	GLN	0	-0.012	-0.017	26.099	0.001	0.001	0.000	0.000	0.000	0.000
325	A	402	THR	0	-0.032	-0.021	23.200	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	403	VAL	0	-0.023	-0.009	21.716	0.002	0.002	0.000	0.000	0.000	0.000
327	A	404	VAL	0	-0.020	-0.003	16.846	0.001	0.001	0.000	0.000	0.000	0.000
328	A	405	ASP	-1	-0.793	-0.865	17.879	-0.170	-0.170	0.000	0.000	0.000	0.000
329	A	406	LEU	0	-0.039	-0.018	12.177	0.013	0.013	0.000	0.000	0.000	0.000
330	A	407	SER	0	-0.040	-0.065	10.448	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	408	ASP	-1	-0.800	-0.847	12.659	-0.451	-0.451	0.000	0.000	0.000	0.000
332	A	409	GLY	0	0.011	0.011	14.467	0.023	0.023	0.000	0.000	0.000	0.000
333	A	410	SER	0	-0.074	-0.054	14.516	0.042	0.042	0.000	0.000	0.000	0.000
334	A	411	GLY	0	0.042	0.002	17.090	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	412	VAL	0	-0.048	-0.024	15.544	0.002	0.002	0.000	0.000	0.000	0.000
336	A	413	ALA	0	0.007	0.018	18.583	0.005	0.005	0.000	0.000	0.000	0.000
337	A	414	VAL	0	0.016	-0.002	18.863	0.007	0.007	0.000	0.000	0.000	0.000
338	A	415	THR	0	0.001	-0.032	21.909	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	416	VAL	0	-0.016	-0.008	22.596	0.009	0.009	0.000	0.000	0.000	0.000
340	A	417	ALA	0	-0.018	-0.006	24.951	0.008	0.008	0.000	0.000	0.000	0.000
341	A	418	ARG	1	0.792	0.882	28.569	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	419	TYR	0	0.047	0.018	32.130	0.001	0.001	0.000	0.000	0.000	0.000
343	A	420	GLN	0	-0.065	-0.048	35.597	0.002	0.002	0.000	0.000	0.000	0.000
344	A	421	THR	0	0.000	-0.019	38.315	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	422	PRO	0	-0.002	-0.001	41.642	0.002	0.002	0.000	0.000	0.000	0.000
346	A	423	ALA	0	-0.027	-0.005	43.724	0.002	0.002	0.000	0.000	0.000	0.000
347	A	424	GLY	0	-0.010	-0.004	40.248	0.002	0.002	0.000	0.000	0.000	0.000
348	A	425	VAL	0	-0.039	-0.009	39.816	0.002	0.002	0.000	0.000	0.000	0.000
349	A	426	ASP	-1	-0.809	-0.884	34.870	0.020	0.020	0.000	0.000	0.000	0.000
350	A	427	ILE	0	0.044	0.014	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	428	ASN	0	-0.024	-0.014	32.922	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	429	LYS	1	0.860	0.935	34.528	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	430	ILE	0	-0.017	-0.003	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	431	GLY	0	0.034	0.025	40.797	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	432	VAL	0	-0.041	-0.015	42.469	0.002	0.002	0.000	0.000	0.000	0.000
356	A	433	SER	0	0.036	0.010	45.740	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	434	PRO	0	0.006	0.001	49.019	0.000	0.000	0.000	0.000	0.000	0.000
358	A	435	ASP	-1	-0.845	-0.929	52.303	0.004	0.004	0.000	0.000	0.000	0.000
359	A	436	VAL	0	-0.010	0.001	55.165	0.001	0.001	0.000	0.000	0.000	0.000
360	A	437	GLN	0	0.009	-0.009	53.075	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	438	LEU	0	-0.060	-0.027	56.074	0.000	0.000	0.000	0.000	0.000	0.000
362	A	439	ASP	-1	-0.826	-0.908	56.127	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	440	PRO	0	-0.017	-0.014	52.719	0.000	0.000	0.000	0.000	0.000	0.000
364	A	441	GLU	-1	-0.823	-0.879	53.709	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	442	VAL	0	-0.028	-0.005	56.640	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	443	LEU	0	-0.024	0.004	57.804	0.000	0.000	0.000	0.000	0.000	0.000
367	A	444	PRO	0	0.037	0.026	57.542	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	445	THR	0	0.038	0.010	53.189	0.000	0.000	0.000	0.000	0.000	0.000
369	A	446	ASP	-1	-0.886	-0.929	56.407	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	447	LEU	0	0.017	-0.016	57.721	0.001	0.001	0.000	0.000	0.000	0.000
371	A	448	GLU	-1	-0.845	-0.905	60.762	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	449	GLY	0	0.059	0.004	62.610	0.001	0.001	0.000	0.000	0.000	0.000
373	A	450	VAL	0	-0.020	-0.009	58.642	0.001	0.001	0.000	0.000	0.000	0.000
374	A	452	ARG	1	0.850	0.937	63.430	0.014	0.014	0.000	0.000	0.000	0.000
375	A	453	VAL	0	0.000	0.005	63.225	0.001	0.001	0.000	0.000	0.000	0.000
376	A	454	LEU	0	0.015	0.003	61.684	0.001	0.001	0.000	0.000	0.000	0.000
377	A	455	GLY	0	0.014	0.015	65.965	0.001	0.001	0.000	0.000	0.000	0.000
378	A	456	SER	0	-0.091	-0.048	68.048	0.000	0.000	0.000	0.000	0.000	0.000
379	A	457	ASP	-1	-0.922	-0.981	70.188	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	458	ALA	0	-0.026	-0.008	67.767	0.001	0.001	0.000	0.000	0.000	0.000
381	A	459	ALA	0	-0.023	0.013	65.998	0.000	0.000	0.000	0.000	0.000	0.000
382	A	460	PRO	0	-0.002	0.003	61.502	0.001	0.001	0.000	0.000	0.000	0.000
383	A	461	ARG	1	0.985	0.985	63.705	0.002	0.002	0.000	0.000	0.000	0.000
384	A	462	LEU	0	-0.033	-0.015	58.915	0.001	0.001	0.000	0.000	0.000	0.000
385	A	463	PHE	0	-0.042	-0.014	59.658	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:VAL)