FMO DATABASE

FMODB ID: ZYQKN

Calculation Name: 5AWF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AWF

Chain ID: A

ChEMBL ID:

UniProt ID: P77522

Base Structure: X-ray

Registration Date: 2023-06-20

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6523428.793404
FMO2-HF: Nuclear repulsion	6371422.242741
FMO2-HF: Total energy	-152006.550662
FMO2-MP2: Total energy	-152444.175303

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:34:LEU)

Summations of interaction energy for fragment #1(A:34:LEU)

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.
-4.818	-2.96	5.443	-1.724	-5.576	-0.001

Interaction energy analysis for fragmet #1(A:34:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.003

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	36	LYS	1	0.980	0.979	3.826	-1.962	-0.727	-0.008	-0.608	-0.618	0.003
4	A	37	GLY	0	-0.049	-0.031	5.385	-0.334	-0.334	0.000	0.000	0.000	0.000
5	A	38	ILE	0	0.068	0.037	4.297	-0.650	-0.474	-0.001	-0.031	-0.144	0.000
6	A	39	ASN	0	0.019	0.001	6.090	0.069	0.069	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.738	-0.838	7.859	-0.249	-0.249	0.000	0.000	0.000	0.000
8	A	41	GLU	-1	-0.905	-0.970	9.865	-0.388	-0.388	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.023	0.000	3.493	-0.415	-0.050	0.014	-0.073	-0.306	0.000
10	A	43	VAL	0	0.013	0.007	5.609	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	44	ARG	1	0.858	0.906	6.953	0.291	0.291	0.000	0.000	0.000	0.000
12	A	45	ALA	0	-0.013	0.026	6.226	0.039	0.039	0.000	0.000	0.000	0.000
13	A	46	ILE	0	-0.057	-0.031	2.269	-0.491	-0.281	1.484	-0.281	-1.413	-0.001
14	A	47	SER	0	-0.002	-0.029	6.103	0.112	0.112	0.000	0.000	0.000	0.000
15	A	48	ALA	0	0.013	0.002	9.702	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.933	0.988	7.268	0.606	0.606	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.866	0.931	5.866	0.641	0.641	0.000	0.000	0.000	0.000
18	A	51	ASN	0	-0.003	-0.002	12.437	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.755	-0.824	10.843	-0.307	-0.307	0.000	0.000	0.000	0.000
20	A	53	PRO	0	0.022	0.013	15.224	0.001	0.001	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.894	-0.960	16.708	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	55	TRP	0	0.010	-0.001	17.309	0.001	0.001	0.000	0.000	0.000	0.000
23	A	56	MET	0	0.018	0.029	11.793	0.021	0.021	0.000	0.000	0.000	0.000
24	A	57	LEU	0	0.004	0.004	12.673	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	58	GLU	-1	-0.858	-0.933	13.010	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	59	PHE	0	0.020	0.023	12.231	0.021	0.021	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.747	0.824	8.215	0.287	0.287	0.000	0.000	0.000	0.000
28	A	61	LEU	0	-0.021	-0.002	10.685	0.017	0.017	0.000	0.000	0.000	0.000
29	A	62	ASN	0	-0.084	-0.066	12.610	0.022	0.022	0.000	0.000	0.000	0.000
30	A	63	ALA	0	0.002	0.011	11.013	0.025	0.025	0.000	0.000	0.000	0.000
31	A	64	TYR	0	0.028	0.001	8.538	0.009	0.009	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.847	0.887	10.786	0.136	0.136	0.000	0.000	0.000	0.000
33	A	66	ALA	0	0.015	0.009	14.347	0.013	0.013	0.000	0.000	0.000	0.000
34	A	67	TRP	0	-0.027	-0.025	8.980	0.013	0.013	0.000	0.000	0.000	0.000
35	A	68	LEU	0	-0.061	-0.024	12.013	0.026	0.026	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.968	-0.972	14.364	0.054	0.054	0.000	0.000	0.000	0.000
37	A	70	MET	0	-0.143	-0.027	15.059	0.017	0.017	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.888	-0.936	16.180	0.238	0.238	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.863	-0.924	13.473	0.543	0.543	0.000	0.000	0.000	0.000
40	A	73	PRO	0	-0.027	-0.006	15.671	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	74	HIS	1	0.878	0.890	17.162	-0.329	-0.329	0.000	0.000	0.000	0.000
42	A	75	TRP	0	-0.053	-0.008	20.754	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	76	LEU	0	-0.032	0.007	19.114	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.877	0.935	22.974	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.012	0.006	22.600	0.018	0.018	0.000	0.000	0.000	0.000
46	A	79	HIS	0	0.020	0.027	14.949	0.009	0.009	0.000	0.000	0.000	0.000
47	A	157	GLU	-1	-0.825	-0.914	28.283	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	158	LYS	1	0.810	0.872	28.544	0.012	0.012	0.000	0.000	0.000	0.000
49	A	159	LEU	0	-0.042	0.009	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	160	ALA	0	0.008	0.010	31.023	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	161	GLU	-1	-0.863	-0.941	29.709	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	162	GLN	0	-0.030	-0.025	33.057	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	163	GLY	0	0.002	-0.025	31.999	0.003	0.003	0.000	0.000	0.000	0.000
54	A	164	ILE	0	-0.007	0.002	27.429	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	165	ILE	0	-0.038	-0.006	23.070	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	166	PHE	0	0.005	0.001	21.183	0.007	0.007	0.000	0.000	0.000	0.000
57	A	167	CYS	0	-0.024	-0.008	19.220	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	168	SER	0	0.051	0.024	14.161	0.014	0.014	0.000	0.000	0.000	0.000
59	A	169	PHE	0	0.011	0.012	10.539	0.002	0.002	0.000	0.000	0.000	0.000
60	A	170	GLY	0	0.035	0.006	13.257	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	171	GLU	-1	-0.851	-0.935	13.959	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	172	ALA	0	0.021	0.019	17.373	0.005	0.005	0.000	0.000	0.000	0.000
63	A	173	ILE	0	-0.082	-0.038	14.229	0.003	0.003	0.000	0.000	0.000	0.000
64	A	174	HIS	0	-0.120	-0.077	17.435	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	175	ASP	-1	-0.872	-0.919	18.967	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	176	HIS	0	-0.045	-0.024	21.279	0.010	0.010	0.000	0.000	0.000	0.000
67	A	177	PRO	0	0.051	0.029	20.724	0.006	0.006	0.000	0.000	0.000	0.000
68	A	178	GLU	-1	-0.916	-0.970	21.726	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	179	LEU	0	-0.020	-0.011	23.627	0.007	0.007	0.000	0.000	0.000	0.000
70	A	180	VAL	0	0.033	0.011	17.121	0.010	0.010	0.000	0.000	0.000	0.000
71	A	181	ARG	1	0.926	0.969	19.972	0.071	0.071	0.000	0.000	0.000	0.000
72	A	182	LYS	1	0.854	0.934	21.036	0.014	0.014	0.000	0.000	0.000	0.000
73	A	183	TYR	0	-0.030	-0.041	22.108	0.005	0.005	0.000	0.000	0.000	0.000
74	A	184	LEU	0	-0.026	0.009	14.363	0.012	0.012	0.000	0.000	0.000	0.000
75	A	185	GLY	0	-0.028	-0.013	17.796	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	186	THR	0	-0.042	-0.020	18.428	0.004	0.004	0.000	0.000	0.000	0.000
77	A	187	VAL	0	-0.049	-0.021	20.886	0.004	0.004	0.000	0.000	0.000	0.000
78	A	188	VAL	0	-0.038	-0.024	16.397	0.010	0.010	0.000	0.000	0.000	0.000
79	A	189	PRO	0	0.043	0.032	16.926	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	190	GLY	0	0.044	0.019	14.374	0.025	0.025	0.000	0.000	0.000	0.000
81	A	191	ASN	0	-0.025	-0.037	14.593	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	192	ASP	-1	-0.815	-0.862	16.338	0.156	0.156	0.000	0.000	0.000	0.000
83	A	193	ASN	0	-0.029	-0.044	15.101	0.041	0.041	0.000	0.000	0.000	0.000
84	A	194	PHE	0	0.125	0.040	11.389	0.013	0.013	0.000	0.000	0.000	0.000
85	A	195	PHE	0	0.047	0.006	10.177	0.006	0.006	0.000	0.000	0.000	0.000
86	A	196	ALA	0	0.005	0.010	10.311	0.031	0.031	0.000	0.000	0.000	0.000
87	A	197	ALA	0	-0.045	-0.019	11.839	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	198	LEU	0	-0.031	-0.018	5.486	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	199	ASN	0	-0.085	-0.048	6.672	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	200	ALA	0	0.003	0.007	8.191	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	201	ALA	0	0.022	0.001	7.345	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	202	VAL	0	-0.020	-0.014	2.142	0.326	-0.893	3.931	-0.499	-2.213	-0.003
93	A	203	ALA	0	-0.007	0.022	3.919	-0.567	-0.266	0.002	-0.091	-0.212	0.000
94	A	204	SER	0	-0.053	-0.028	5.666	-0.091	-0.091	0.000	0.000	0.000	0.000
95	A	205	ASP	-1	-0.877	-0.945	7.816	-0.254	-0.254	0.000	0.000	0.000	0.000
96	A	206	GLY	0	0.039	0.011	9.910	0.051	0.051	0.000	0.000	0.000	0.000
97	A	207	THR	0	-0.030	-0.006	12.905	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	208	PHE	0	-0.009	-0.009	16.632	0.013	0.013	0.000	0.000	0.000	0.000
99	A	209	ILE	0	0.031	0.005	19.150	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	210	TYR	0	-0.041	-0.023	22.791	0.003	0.003	0.000	0.000	0.000	0.000
101	A	211	VAL	0	0.017	0.007	25.709	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	212	PRO	0	-0.004	0.017	29.283	0.002	0.002	0.000	0.000	0.000	0.000
103	A	213	LYS	1	0.871	0.892	32.087	0.003	0.003	0.000	0.000	0.000	0.000
104	A	214	GLY	0	-0.034	-0.010	35.200	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	215	VAL	0	-0.055	-0.003	33.572	0.000	0.000	0.000	0.000	0.000	0.000
106	A	216	ARG	1	0.913	0.959	34.243	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	217	CYS	0	-0.046	-0.033	30.625	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	218	PRO	0	-0.030	-0.001	32.897	0.003	0.003	0.000	0.000	0.000	0.000
109	A	219	MET	0	-0.010	-0.006	30.884	0.001	0.001	0.000	0.000	0.000	0.000
110	A	220	GLU	-1	-0.819	-0.889	29.481	0.046	0.046	0.000	0.000	0.000	0.000
111	A	221	LEU	0	-0.018	0.004	25.055	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	222	SER	0	0.044	0.015	23.951	0.013	0.013	0.000	0.000	0.000	0.000
113	A	223	THR	0	0.011	0.017	18.332	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	224	TYR	0	-0.119	-0.058	19.320	0.010	0.010	0.000	0.000	0.000	0.000
115	A	225	PHE	0	0.017	0.001	18.284	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	226	ARG	1	0.841	0.903	19.339	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	227	ILE	0	-0.051	-0.023	14.738	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	228	ASN	0	0.036	0.005	18.287	0.029	0.029	0.000	0.000	0.000	0.000
119	A	229	ALA	0	-0.039	-0.006	14.719	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	230	GLU	-1	-0.773	-0.881	11.722	0.315	0.315	0.000	0.000	0.000	0.000
121	A	231	LYS	1	0.847	0.926	9.945	-0.545	-0.545	0.000	0.000	0.000	0.000
122	A	232	THR	0	0.020	0.002	8.836	0.077	0.077	0.000	0.000	0.000	0.000
123	A	233	GLY	0	0.011	0.004	5.744	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	234	GLN	0	-0.010	-0.002	3.741	-0.693	-0.428	0.001	-0.046	-0.220	0.000
125	A	235	PHE	0	0.025	0.012	3.391	-0.497	0.028	0.020	-0.095	-0.450	0.000
126	A	236	GLU	-1	-0.919	-0.960	7.015	0.054	0.054	0.000	0.000	0.000	0.000
127	A	237	ARG	1	0.860	0.922	9.708	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	238	THR	0	0.014	0.015	12.510	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	239	ILE	0	-0.029	-0.009	16.164	0.010	0.010	0.000	0.000	0.000	0.000
130	A	240	LEU	0	0.003	0.011	18.950	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	241	VAL	0	-0.002	-0.006	22.505	0.005	0.005	0.000	0.000	0.000	0.000
132	A	242	ALA	0	0.021	0.015	25.405	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	243	ASP	-1	-0.784	-0.882	29.012	0.002	0.002	0.000	0.000	0.000	0.000
134	A	244	GLU	-1	-0.916	-0.979	31.550	0.010	0.010	0.000	0.000	0.000	0.000
135	A	245	ASP	-1	-0.885	-0.944	35.163	0.010	0.010	0.000	0.000	0.000	0.000
136	A	246	SER	0	-0.024	0.015	31.847	0.000	0.000	0.000	0.000	0.000	0.000
137	A	247	TYR	0	-0.004	-0.015	33.022	0.003	0.003	0.000	0.000	0.000	0.000
138	A	248	VAL	0	0.039	0.013	27.542	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	249	SER	0	-0.032	-0.026	29.228	0.007	0.007	0.000	0.000	0.000	0.000
140	A	250	TYR	0	-0.025	-0.045	19.517	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	251	ILE	0	-0.013	-0.008	24.185	0.011	0.011	0.000	0.000	0.000	0.000
142	A	252	GLU	-1	-0.714	-0.805	18.526	0.168	0.168	0.000	0.000	0.000	0.000
143	A	253	GLY	0	0.029	-0.001	18.460	0.009	0.009	0.000	0.000	0.000	0.000
144	A	254	CYS	0	-0.045	-0.018	15.651	0.003	0.003	0.000	0.000	0.000	0.000
145	A	255	SER	0	0.056	0.025	18.138	0.015	0.015	0.000	0.000	0.000	0.000
146	A	256	ALA	0	-0.010	0.002	15.288	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	257	PRO	0	0.043	0.026	16.622	0.023	0.023	0.000	0.000	0.000	0.000
148	A	258	VAL	0	-0.045	-0.034	12.924	0.038	0.038	0.000	0.000	0.000	0.000
149	A	259	ARG	1	0.842	0.906	8.022	-0.479	-0.479	0.000	0.000	0.000	0.000
150	A	260	ASP	-1	-0.863	-0.927	13.369	0.325	0.325	0.000	0.000	0.000	0.000
151	A	261	SER	0	-0.050	-0.036	9.543	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	262	TYR	0	-0.017	-0.035	12.220	0.024	0.024	0.000	0.000	0.000	0.000
153	A	263	GLN	0	-0.030	0.012	6.261	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	264	LEU	0	-0.014	-0.011	7.771	-0.336	-0.336	0.000	0.000	0.000	0.000
155	A	265	HIS	0	0.037	0.028	8.100	0.369	0.369	0.000	0.000	0.000	0.000
156	A	266	ALA	0	0.009	0.003	9.246	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	267	ALA	0	0.034	0.019	9.913	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	268	VAL	0	-0.010	-0.012	12.247	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	269	VAL	0	-0.022	-0.004	14.012	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	270	GLU	-1	-0.734	-0.857	17.024	0.058	0.058	0.000	0.000	0.000	0.000
161	A	271	VAL	0	0.024	0.010	19.596	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	272	ILE	0	-0.022	-0.012	22.337	0.003	0.003	0.000	0.000	0.000	0.000
163	A	273	ILE	0	0.001	0.006	25.867	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	274	HIS	0	0.051	0.026	29.223	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	275	LYS	1	0.852	0.906	32.143	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	276	ASN	0	-0.027	-0.021	35.921	0.000	0.000	0.000	0.000	0.000	0.000
167	A	277	ALA	0	-0.013	0.030	32.595	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	278	GLU	-1	-0.892	-0.961	33.013	0.042	0.042	0.000	0.000	0.000	0.000
169	A	279	VAL	0	-0.007	-0.011	26.388	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	280	LYS	1	0.852	0.933	29.500	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	281	TYR	0	-0.004	-0.031	19.164	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	282	SER	0	0.009	-0.003	25.353	0.006	0.006	0.000	0.000	0.000	0.000
173	A	283	THR	0	-0.057	-0.058	20.557	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	284	VAL	0	-0.011	-0.002	22.440	0.002	0.002	0.000	0.000	0.000	0.000
175	A	285	GLN	0	-0.038	-0.025	16.515	0.012	0.012	0.000	0.000	0.000	0.000
176	A	286	ASN	0	-0.005	-0.009	19.968	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	287	TRP	0	-0.022	-0.009	14.819	0.021	0.021	0.000	0.000	0.000	0.000
178	A	288	PHE	0	0.004	-0.013	18.912	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	289	PRO	0	-0.052	-0.021	18.308	0.000	0.000	0.000	0.000	0.000	0.000
180	A	290	GLY	0	0.020	0.041	19.886	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	291	ASP	-1	-0.928	-0.970	21.846	0.188	0.188	0.000	0.000	0.000	0.000
182	A	292	ASN	0	-0.058	-0.057	22.692	0.005	0.005	0.000	0.000	0.000	0.000
183	A	293	ASN	0	0.029	0.036	17.138	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	294	THR	0	0.030	0.041	14.368	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	295	GLY	0	-0.071	-0.044	17.650	0.009	0.009	0.000	0.000	0.000	0.000
186	A	296	GLY	0	0.093	0.001	17.425	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	297	ILE	0	-0.026	-0.010	12.180	0.031	0.031	0.000	0.000	0.000	0.000
188	A	298	LEU	0	-0.006	0.000	12.003	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	299	ASN	0	0.020	0.015	12.900	0.112	0.112	0.000	0.000	0.000	0.000
190	A	300	PHE	0	-0.004	-0.004	12.497	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	301	VAL	0	-0.001	0.011	13.447	0.026	0.026	0.000	0.000	0.000	0.000
192	A	302	THR	0	-0.024	0.004	15.274	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	303	LYS	1	0.814	0.911	16.921	-0.199	-0.199	0.000	0.000	0.000	0.000
194	A	304	ARG	1	0.777	0.850	19.452	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	305	ALA	0	0.044	0.033	22.117	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	306	LEU	0	-0.052	-0.025	24.878	0.001	0.001	0.000	0.000	0.000	0.000
197	A	307	CYS	0	-0.018	0.005	27.298	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	308	GLU	-1	-0.860	-0.935	29.865	0.022	0.022	0.000	0.000	0.000	0.000
199	A	309	GLY	0	0.058	0.028	32.022	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	310	GLU	-1	-0.831	-0.913	34.156	0.022	0.022	0.000	0.000	0.000	0.000
201	A	311	ASN	0	-0.064	-0.052	37.518	0.000	0.000	0.000	0.000	0.000	0.000
202	A	312	SER	0	-0.024	0.020	31.921	0.002	0.002	0.000	0.000	0.000	0.000
203	A	313	LYS	1	0.889	0.937	33.600	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	314	MET	0	-0.027	-0.011	25.257	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	315	SER	0	-0.014	-0.030	29.711	0.004	0.004	0.000	0.000	0.000	0.000
206	A	316	TRP	0	-0.002	-0.024	21.661	0.006	0.006	0.000	0.000	0.000	0.000
207	A	317	THR	0	-0.006	-0.014	26.847	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	318	GLN	0	0.011	0.000	22.403	0.021	0.021	0.000	0.000	0.000	0.000
209	A	319	SER	0	0.073	0.062	25.274	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	320	GLU	-1	-0.823	-0.919	20.030	0.280	0.280	0.000	0.000	0.000	0.000
211	A	321	THR	0	0.022	-0.010	21.879	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	322	GLY	0	0.060	0.042	20.776	0.013	0.013	0.000	0.000	0.000	0.000
213	A	323	SER	0	-0.020	-0.007	17.664	0.017	0.017	0.000	0.000	0.000	0.000
214	A	324	ALA	0	-0.056	0.005	17.383	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	325	ILE	0	0.019	0.019	17.529	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	326	THR	0	0.006	0.013	17.571	0.062	0.062	0.000	0.000	0.000	0.000
217	A	327	TRP	0	-0.066	-0.035	16.945	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	328	LYS	1	0.855	0.910	18.226	-0.221	-0.221	0.000	0.000	0.000	0.000
219	A	329	TYR	0	-0.022	-0.052	20.573	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	330	PRO	0	0.026	0.038	21.805	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	331	SER	0	-0.036	-0.013	23.341	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	332	CYS	0	0.000	0.021	25.541	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	333	ILE	0	-0.005	-0.007	26.029	0.000	0.000	0.000	0.000	0.000	0.000
224	A	334	LEU	0	-0.004	-0.002	29.318	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	335	ARG	1	0.925	0.949	29.026	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	336	GLY	0	0.030	0.033	33.757	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	337	ASP	-1	-0.812	-0.898	36.075	0.032	0.032	0.000	0.000	0.000	0.000
228	A	338	ASN	0	-0.054	-0.046	39.246	0.000	0.000	0.000	0.000	0.000	0.000
229	A	339	SER	0	-0.025	-0.010	34.469	0.002	0.002	0.000	0.000	0.000	0.000
230	A	340	ILE	0	-0.017	-0.029	35.159	0.001	0.001	0.000	0.000	0.000	0.000
231	A	341	GLY	0	0.037	0.034	31.903	0.001	0.001	0.000	0.000	0.000	0.000
232	A	342	GLU	-1	-0.872	-0.939	31.418	0.056	0.056	0.000	0.000	0.000	0.000
233	A	343	PHE	0	-0.017	-0.010	25.654	0.005	0.005	0.000	0.000	0.000	0.000
234	A	344	TYR	0	0.024	0.021	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	345	SER	0	-0.006	-0.004	27.558	0.010	0.010	0.000	0.000	0.000	0.000
236	A	346	VAL	0	0.025	0.017	28.288	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	347	ALA	0	-0.010	-0.008	25.945	0.012	0.012	0.000	0.000	0.000	0.000
238	A	348	LEU	0	0.015	0.019	26.024	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	349	THR	0	-0.046	-0.033	24.558	0.017	0.017	0.000	0.000	0.000	0.000
240	A	350	SER	0	0.008	0.000	25.785	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	351	GLY	0	0.086	0.037	25.927	0.017	0.017	0.000	0.000	0.000	0.000
242	A	352	HIS	0	0.033	-0.012	24.888	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	353	GLN	0	0.002	0.023	21.850	0.001	0.001	0.000	0.000	0.000	0.000
244	A	354	GLN	0	-0.022	-0.028	22.501	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	355	ALA	0	0.030	0.019	22.218	0.028	0.028	0.000	0.000	0.000	0.000
246	A	356	ASP	-1	-0.810	-0.862	22.891	0.166	0.166	0.000	0.000	0.000	0.000
247	A	357	THR	0	0.023	0.001	22.900	0.020	0.020	0.000	0.000	0.000	0.000
248	A	358	GLY	0	0.042	0.028	24.835	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	359	THR	0	-0.024	-0.009	25.671	0.003	0.003	0.000	0.000	0.000	0.000
250	A	360	LYS	1	0.905	0.954	24.293	-0.151	-0.151	0.000	0.000	0.000	0.000
251	A	361	MET	0	0.000	0.031	28.309	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	362	ILE	0	-0.011	-0.013	28.387	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	363	HIS	0	0.040	0.041	31.952	0.000	0.000	0.000	0.000	0.000	0.000
254	A	364	ILE	0	-0.047	-0.037	31.775	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	365	GLY	0	0.100	0.064	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	366	LYS	1	0.815	0.895	38.207	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	367	ASN	0	-0.037	-0.027	40.993	0.000	0.000	0.000	0.000	0.000	0.000
258	A	368	THR	0	-0.012	0.030	36.774	0.001	0.001	0.000	0.000	0.000	0.000
259	A	369	LYS	1	0.877	0.927	37.979	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	370	SER	0	0.017	-0.027	34.170	0.002	0.002	0.000	0.000	0.000	0.000
261	A	371	THR	0	-0.016	-0.005	35.020	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	372	ILE	0	-0.050	-0.011	31.893	0.004	0.004	0.000	0.000	0.000	0.000
263	A	373	ILE	0	0.066	0.042	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	374	SER	0	-0.010	-0.012	31.090	0.009	0.009	0.000	0.000	0.000	0.000
265	A	375	LYS	1	0.846	0.925	31.996	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	376	GLY	0	-0.011	0.004	30.363	0.008	0.008	0.000	0.000	0.000	0.000
267	A	377	ILE	0	-0.001	-0.023	30.129	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	378	SER	0	-0.031	-0.026	29.782	0.015	0.015	0.000	0.000	0.000	0.000
269	A	379	ALA	0	0.089	0.043	30.252	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	380	GLY	0	0.017	0.019	30.404	0.012	0.012	0.000	0.000	0.000	0.000
271	A	381	HIS	0	0.007	-0.009	29.738	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	382	SER	0	-0.041	0.009	27.107	0.006	0.006	0.000	0.000	0.000	0.000
273	A	383	GLN	0	0.026	0.009	27.452	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	384	ASN	0	0.005	0.011	27.015	0.022	0.022	0.000	0.000	0.000	0.000
275	A	385	SER	0	-0.024	-0.022	27.474	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	386	TYR	0	0.076	0.042	27.692	0.011	0.011	0.000	0.000	0.000	0.000
277	A	387	ARG	1	0.748	0.836	26.014	-0.169	-0.169	0.000	0.000	0.000	0.000
278	A	388	GLY	0	0.016	0.008	27.563	0.008	0.008	0.000	0.000	0.000	0.000
279	A	389	LEU	0	-0.095	-0.046	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	390	VAL	0	0.041	0.035	31.306	0.000	0.000	0.000	0.000	0.000	0.000
281	A	391	LYS	1	0.812	0.889	31.744	-0.080	-0.080	0.000	0.000	0.000	0.000
282	A	392	ILE	0	0.017	0.012	34.751	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	393	MET	0	-0.001	0.000	32.969	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	394	PRO	0	0.029	-0.012	37.963	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	395	THR	0	-0.034	-0.019	38.686	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	396	ALA	0	-0.016	0.028	38.389	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	397	THR	0	-0.030	-0.020	40.498	0.000	0.000	0.000	0.000	0.000	0.000
288	A	398	ASN	0	0.028	-0.004	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	399	ALA	0	0.004	0.026	39.864	0.000	0.000	0.000	0.000	0.000	0.000
290	A	400	ARG	1	0.955	0.966	40.563	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	401	ASN	0	0.002	-0.013	35.978	0.002	0.002	0.000	0.000	0.000	0.000
292	A	402	PHE	0	-0.005	0.019	38.580	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	403	THR	0	-0.007	-0.024	35.016	0.005	0.005	0.000	0.000	0.000	0.000
294	A	404	GLN	0	0.029	0.015	36.764	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	405	CYS	0	-0.088	-0.048	34.334	0.007	0.007	0.000	0.000	0.000	0.000
296	A	406	ASP	-1	-0.771	-0.857	35.811	0.078	0.078	0.000	0.000	0.000	0.000
297	A	407	SER	0	-0.041	-0.024	34.770	0.010	0.010	0.000	0.000	0.000	0.000
298	A	408	MET	0	-0.020	0.001	34.741	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	409	LEU	0	-0.028	-0.014	34.551	0.008	0.008	0.000	0.000	0.000	0.000
300	A	410	ILE	0	0.006	-0.003	33.533	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	411	GLY	0	0.031	0.011	35.474	0.005	0.005	0.000	0.000	0.000	0.000
302	A	412	ALA	0	-0.035	-0.036	37.904	0.001	0.001	0.000	0.000	0.000	0.000
303	A	413	ASN	0	-0.032	-0.012	34.869	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	414	CYS	0	-0.009	0.045	32.312	0.005	0.005	0.000	0.000	0.000	0.000
305	A	415	GLY	0	0.003	-0.007	32.294	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	416	ALA	0	0.005	0.017	31.871	0.010	0.010	0.000	0.000	0.000	0.000
307	A	417	HIS	1	0.786	0.879	30.551	-0.145	-0.145	0.000	0.000	0.000	0.000
308	A	418	THR	0	0.085	0.039	32.288	0.007	0.007	0.000	0.000	0.000	0.000
309	A	419	PHE	0	-0.034	-0.023	30.270	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	420	PRO	0	0.058	0.030	31.766	0.006	0.006	0.000	0.000	0.000	0.000
311	A	421	TYR	0	-0.030	-0.010	30.562	0.001	0.001	0.000	0.000	0.000	0.000
312	A	422	VAL	0	0.047	0.021	34.140	0.000	0.000	0.000	0.000	0.000	0.000
313	A	423	GLU	-1	-0.837	-0.890	33.165	0.076	0.076	0.000	0.000	0.000	0.000
314	A	424	CYS	0	0.013	0.003	37.340	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	425	ARG	1	0.947	0.975	36.051	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	426	ASN	0	-0.014	0.010	41.611	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	427	ASN	0	0.030	0.003	43.827	0.002	0.002	0.000	0.000	0.000	0.000
318	A	428	SER	0	-0.009	-0.008	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	429	ALA	0	-0.026	-0.006	42.680	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	GLN	0	-0.033	-0.016	43.982	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	431	LEU	0	-0.027	-0.028	39.537	0.001	0.001	0.000	0.000	0.000	0.000
322	A	432	GLU	-1	-0.908	-0.936	41.825	0.051	0.051	0.000	0.000	0.000	0.000
323	A	433	HIS	0	-0.015	-0.020	36.233	0.003	0.003	0.000	0.000	0.000	0.000
324	A	434	GLU	-1	-0.896	-0.941	40.134	0.059	0.059	0.000	0.000	0.000	0.000
325	A	435	ALA	0	-0.043	-0.042	38.262	0.005	0.005	0.000	0.000	0.000	0.000
326	A	436	THR	0	0.021	0.013	39.379	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	437	THR	0	-0.024	-0.015	39.024	0.006	0.006	0.000	0.000	0.000	0.000
328	A	438	SER	0	-0.034	-0.014	39.286	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	439	ARG	1	0.806	0.862	39.335	-0.066	-0.066	0.000	0.000	0.000	0.000
330	A	440	ILE	0	0.039	0.034	37.227	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	441	GLY	0	-0.020	-0.013	41.177	0.001	0.001	0.000	0.000	0.000	0.000
332	A	442	GLU	-1	-0.744	-0.853	44.576	0.068	0.068	0.000	0.000	0.000	0.000
333	A	443	ASP	-1	-0.890	-0.945	46.317	0.051	0.051	0.000	0.000	0.000	0.000
334	A	444	GLN	0	-0.021	-0.010	43.939	0.000	0.000	0.000	0.000	0.000	0.000
335	A	445	LEU	0	0.066	0.043	41.092	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	446	PHE	0	0.032	0.013	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	447	TYR	0	-0.026	-0.011	48.021	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	448	CYS	0	-0.057	-0.035	44.746	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	449	LEU	0	0.043	0.030	43.728	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	450	GLN	0	-0.026	0.009	47.074	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	451	ARG	1	0.801	0.897	48.852	-0.043	-0.043	0.000	0.000	0.000	0.000
342	A	452	GLY	0	-0.032	-0.021	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	453	ILE	0	-0.069	-0.019	42.436	0.000	0.000	0.000	0.000	0.000	0.000
344	A	454	SER	0	0.031	-0.009	40.145	0.002	0.002	0.000	0.000	0.000	0.000
345	A	455	GLU	-1	-0.865	-0.969	39.187	0.076	0.076	0.000	0.000	0.000	0.000
346	A	456	GLU	-1	-0.895	-0.934	35.861	0.079	0.079	0.000	0.000	0.000	0.000
347	A	457	ASP	-1	-0.884	-0.922	36.903	0.068	0.068	0.000	0.000	0.000	0.000
348	A	458	ALA	0	-0.042	-0.022	38.603	0.000	0.000	0.000	0.000	0.000	0.000
349	A	459	ILE	0	0.037	0.012	35.066	0.001	0.001	0.000	0.000	0.000	0.000
350	A	460	SER	0	-0.012	-0.005	34.749	0.004	0.004	0.000	0.000	0.000	0.000
351	A	461	MET	0	-0.035	-0.010	35.684	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	462	ILE	0	-0.014	-0.018	38.762	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	463	VAL	0	0.021	0.010	32.847	0.000	0.000	0.000	0.000	0.000	0.000
354	A	464	ASN	0	0.034	0.006	33.586	0.005	0.005	0.000	0.000	0.000	0.000
355	A	465	GLY	0	-0.036	-0.007	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	466	PHE	0	-0.020	-0.025	34.573	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	467	CYS	0	-0.031	-0.017	33.256	0.004	0.004	0.000	0.000	0.000	0.000
358	A	468	LYS	1	0.996	1.010	35.055	-0.056	-0.056	0.000	0.000	0.000	0.000
359	A	469	ASP	-1	-0.892	-0.937	37.228	0.067	0.067	0.000	0.000	0.000	0.000
360	A	470	VAL	0	-0.029	-0.005	30.958	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	471	PHE	0	0.017	-0.010	29.601	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	472	SER	0	-0.069	-0.056	33.498	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	473	GLU	-1	-0.892	-0.946	33.158	0.057	0.057	0.000	0.000	0.000	0.000
364	A	474	LEU	0	-0.083	-0.024	28.004	0.002	0.002	0.000	0.000	0.000	0.000
365	A	475	PRO	0	0.056	0.035	29.515	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	476	LEU	0	0.042	0.023	31.745	0.004	0.004	0.000	0.000	0.000	0.000
367	A	477	GLU	-1	-0.886	-0.949	30.773	0.047	0.047	0.000	0.000	0.000	0.000
368	A	478	PHE	0	0.035	-0.010	25.451	0.005	0.005	0.000	0.000	0.000	0.000
369	A	479	ALA	0	0.030	0.026	28.910	0.010	0.010	0.000	0.000	0.000	0.000
370	A	480	VAL	0	-0.033	-0.013	31.465	0.005	0.005	0.000	0.000	0.000	0.000
371	A	481	GLU	-1	-0.784	-0.848	25.219	0.091	0.091	0.000	0.000	0.000	0.000
372	A	482	ALA	0	-0.009	-0.013	26.986	0.008	0.008	0.000	0.000	0.000	0.000
373	A	483	GLN	0	-0.016	-0.005	28.026	0.005	0.005	0.000	0.000	0.000	0.000
374	A	484	LYS	1	0.926	0.958	30.070	-0.065	-0.065	0.000	0.000	0.000	0.000
375	A	485	LEU	0	-0.032	-0.011	23.490	0.003	0.003	0.000	0.000	0.000	0.000
376	A	486	LEU	0	0.040	0.022	26.955	0.009	0.009	0.000	0.000	0.000	0.000
377	A	487	ALA	0	-0.023	-0.011	28.424	0.003	0.003	0.000	0.000	0.000	0.000
378	A	488	ILE	0	-0.012	-0.009	25.731	0.000	0.000	0.000	0.000	0.000	0.000
379	A	489	SER	0	-0.003	0.005	25.337	0.011	0.011	0.000	0.000	0.000	0.000
380	A	490	LEU	0	-0.078	-0.040	26.874	0.005	0.005	0.000	0.000	0.000	0.000
381	A	491	GLU	-1	-0.910	-0.955	30.121	0.100	0.100	0.000	0.000	0.000	0.000
382	A	492	HIS	0	-0.001	0.005	26.110	0.002	0.002	0.000	0.000	0.000	0.000
383	A	493	SER	0	-0.048	-0.033	26.305	0.008	0.008	0.000	0.000	0.000	0.000
384	A	494	VAL	0	-0.072	-0.020	28.452	0.003	0.003	0.000	0.000	0.000	0.000
385	A	495	GLY	0	-0.004	0.004	31.919	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:LEU)