FMO DATABASE

FMODB ID: 2NYZR

Calculation Name: 3KYH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KYH

Chain ID: C

ChEMBL ID:

UniProt ID: O13297

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6306648.838449
FMO2-HF: Nuclear repulsion	6148685.62451
FMO2-HF: Total energy	-157963.21394
FMO2-MP2: Total energy	-158419.629122

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(C:11:PRO)

Summations of interaction energy for fragment #1(C:11:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.555	-0.638	5.512	-4.204	-10.225	-0.019

Interaction energy analysis for fragmet #1(C:11:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.043

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	C	13	ILE	0	-0.018	-0.005	3.112	-2.691	-0.370	0.112	-1.206	-1.227	-0.004
4	C	14	PRO	0	-0.047	-0.034	4.330	0.316	0.480	-0.001	-0.015	-0.148	0.000
5	C	15	GLY	0	-0.024	-0.018	7.352	0.200	0.200	0.000	0.000	0.000	0.000
6	C	16	LEU	0	0.007	0.014	10.363	-0.050	-0.050	0.000	0.000	0.000	0.000
7	C	17	ILE	0	0.014	0.015	12.556	0.012	0.012	0.000	0.000	0.000	0.000
8	C	18	GLN	0	0.018	0.016	14.544	-0.002	-0.002	0.000	0.000	0.000	0.000
9	C	19	PRO	0	0.031	-0.001	18.162	0.013	0.013	0.000	0.000	0.000	0.000
10	C	20	GLY	0	0.066	0.031	21.026	-0.001	-0.001	0.000	0.000	0.000	0.000
11	C	21	ASN	0	-0.019	-0.004	22.274	0.003	0.003	0.000	0.000	0.000	0.000
12	C	22	VAL	0	0.052	0.032	20.815	0.000	0.000	0.000	0.000	0.000	0.000
13	C	23	THR	0	-0.002	0.004	17.970	-0.010	-0.010	0.000	0.000	0.000	0.000
14	C	24	GLN	0	-0.059	-0.045	20.140	0.007	0.007	0.000	0.000	0.000	0.000
15	C	25	ASP	-1	-0.852	-0.934	23.325	-0.058	-0.058	0.000	0.000	0.000	0.000
16	C	26	LEU	0	0.017	0.002	18.936	0.002	0.002	0.000	0.000	0.000	0.000
17	C	27	LYS	1	0.831	0.942	18.430	0.031	0.031	0.000	0.000	0.000	0.000
18	C	28	MET	0	-0.009	-0.002	21.958	0.007	0.007	0.000	0.000	0.000	0.000
19	C	29	MET	0	-0.010	0.006	23.438	0.001	0.001	0.000	0.000	0.000	0.000
20	C	30	VAL	0	0.027	0.013	19.455	0.004	0.004	0.000	0.000	0.000	0.000
21	C	31	CYS	0	-0.123	-0.052	22.858	0.008	0.008	0.000	0.000	0.000	0.000
22	C	32	LYS	1	0.920	0.958	25.518	0.037	0.037	0.000	0.000	0.000	0.000
23	C	33	LEU	0	-0.009	0.010	22.344	0.002	0.002	0.000	0.000	0.000	0.000
24	C	34	LEU	0	0.007	-0.006	21.080	0.000	0.000	0.000	0.000	0.000	0.000
25	C	35	ASN	0	-0.033	-0.012	25.798	0.003	0.003	0.000	0.000	0.000	0.000
26	C	36	SER	0	0.046	0.022	26.439	0.006	0.006	0.000	0.000	0.000	0.000
27	C	37	PRO	0	0.027	0.004	26.189	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	38	LYS	1	0.885	0.940	23.727	-0.011	-0.011	0.000	0.000	0.000	0.000
29	C	39	PRO	0	0.049	0.023	20.692	0.007	0.007	0.000	0.000	0.000	0.000
30	C	40	THR	0	0.005	-0.014	21.009	0.000	0.000	0.000	0.000	0.000	0.000
31	C	41	LYS	1	0.905	0.953	20.931	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	42	THR	0	0.012	0.023	19.387	0.003	0.003	0.000	0.000	0.000	0.000
33	C	43	PHE	0	0.055	0.030	12.379	-0.005	-0.005	0.000	0.000	0.000	0.000
34	C	44	PRO	0	-0.005	-0.005	16.208	0.005	0.005	0.000	0.000	0.000	0.000
35	C	45	GLY	0	0.049	0.039	16.275	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	46	SER	0	0.018	-0.006	17.304	0.021	0.021	0.000	0.000	0.000	0.000
37	C	47	GLN	0	-0.002	-0.015	14.169	0.001	0.001	0.000	0.000	0.000	0.000
38	C	48	PRO	0	0.020	0.016	15.957	0.000	0.000	0.000	0.000	0.000	0.000
39	C	49	VAL	0	0.004	0.000	18.957	0.021	0.021	0.000	0.000	0.000	0.000
40	C	50	SER	0	-0.032	-0.039	21.290	0.004	0.004	0.000	0.000	0.000	0.000
41	C	51	PHE	0	-0.035	-0.008	22.345	-0.006	-0.006	0.000	0.000	0.000	0.000
42	C	52	GLN	0	0.006	0.016	24.318	0.004	0.004	0.000	0.000	0.000	0.000
43	C	53	HIS	0	0.062	0.026	27.824	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	54	SER	0	0.076	0.050	30.891	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	55	ASP	-1	-0.809	-0.907	27.206	0.034	0.034	0.000	0.000	0.000	0.000
46	C	56	VAL	0	-0.013	0.001	30.074	-0.005	-0.005	0.000	0.000	0.000	0.000
47	C	57	GLU	-1	-0.850	-0.944	31.554	0.021	0.021	0.000	0.000	0.000	0.000
48	C	58	GLU	-1	-0.907	-0.936	32.249	0.024	0.024	0.000	0.000	0.000	0.000
49	C	59	LYS	1	0.712	0.829	28.381	-0.030	-0.030	0.000	0.000	0.000	0.000
50	C	60	LEU	0	-0.040	-0.022	27.601	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	61	LEU	0	0.042	0.025	30.128	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	62	ALA	0	0.022	0.015	33.518	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	63	HIS	0	-0.042	-0.014	30.415	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	64	ASP	-1	-0.779	-0.857	30.409	-0.008	-0.008	0.000	0.000	0.000	0.000
55	C	65	TYR	0	-0.017	-0.038	24.389	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	66	TYR	0	-0.010	-0.013	21.900	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	67	VAL	0	0.011	0.001	20.808	0.006	0.006	0.000	0.000	0.000	0.000
58	C	68	CYS	0	-0.067	-0.019	16.136	-0.016	-0.016	0.000	0.000	0.000	0.000
59	C	69	GLU	-1	-0.647	-0.803	12.359	-0.090	-0.090	0.000	0.000	0.000	0.000
60	C	70	LYS	1	0.752	0.849	9.883	-0.293	-0.293	0.000	0.000	0.000	0.000
61	C	71	THR	0	-0.003	-0.006	7.907	0.009	0.009	0.000	0.000	0.000	0.000
62	C	72	ASP	-1	-0.914	-0.946	7.497	0.619	0.619	0.000	0.000	0.000	0.000
63	C	73	GLY	0	0.014	-0.004	3.329	-0.640	-0.401	0.023	-0.071	-0.190	0.000
64	C	74	LEU	0	-0.022	0.004	2.559	-0.595	0.592	0.762	-0.532	-1.417	-0.002
65	C	75	ARG	1	0.729	0.827	4.228	-0.533	-0.455	0.000	-0.007	-0.071	0.000
66	C	76	VAL	0	-0.002	-0.002	6.009	0.046	0.046	0.000	0.000	0.000	0.000
67	C	77	LEU	0	-0.034	0.004	8.653	-0.022	-0.022	0.000	0.000	0.000	0.000
68	C	78	MET	0	0.021	0.019	11.115	-0.025	-0.025	0.000	0.000	0.000	0.000
69	C	79	PHE	0	-0.004	-0.026	13.112	0.048	0.048	0.000	0.000	0.000	0.000
70	C	80	ILE	0	-0.018	-0.004	16.344	-0.017	-0.017	0.000	0.000	0.000	0.000
71	C	81	VAL	0	-0.023	-0.014	18.711	0.017	0.017	0.000	0.000	0.000	0.000
72	C	82	ILE	0	0.016	0.003	21.994	-0.011	-0.011	0.000	0.000	0.000	0.000
73	C	83	ASN	0	-0.013	0.004	23.588	0.015	0.015	0.000	0.000	0.000	0.000
74	C	84	PRO	0	0.028	-0.004	25.375	0.003	0.003	0.000	0.000	0.000	0.000
75	C	85	VAL	0	-0.049	-0.006	27.573	0.005	0.005	0.000	0.000	0.000	0.000
76	C	86	THR	0	-0.054	-0.047	26.928	0.001	0.001	0.000	0.000	0.000	0.000
77	C	87	GLY	0	-0.010	0.020	28.082	0.001	0.001	0.000	0.000	0.000	0.000
78	C	88	GLU	-1	-0.853	-0.925	22.679	-0.121	-0.121	0.000	0.000	0.000	0.000
79	C	89	GLN	0	-0.093	-0.062	20.107	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	90	GLY	0	0.012	0.012	19.192	-0.009	-0.009	0.000	0.000	0.000	0.000
81	C	91	CYS	0	-0.027	-0.010	13.053	0.002	0.002	0.000	0.000	0.000	0.000
82	C	92	PHE	0	-0.003	-0.008	14.076	-0.021	-0.021	0.000	0.000	0.000	0.000
83	C	93	MET	0	-0.004	0.008	7.448	0.017	0.017	0.000	0.000	0.000	0.000
84	C	94	ILE	0	-0.009	-0.001	11.470	0.014	0.014	0.000	0.000	0.000	0.000
85	C	95	ASP	-1	-0.771	-0.873	8.109	0.005	0.005	0.000	0.000	0.000	0.000
86	C	96	ARG	1	0.846	0.923	7.273	-0.404	-0.404	0.000	0.000	0.000	0.000
87	C	97	GLU	-1	-0.876	-0.912	11.109	0.080	0.080	0.000	0.000	0.000	0.000
88	C	98	ASN	0	-0.060	-0.049	12.846	-0.055	-0.055	0.000	0.000	0.000	0.000
89	C	99	ASN	0	-0.041	-0.034	12.018	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	100	TYR	0	0.013	-0.021	13.367	-0.016	-0.016	0.000	0.000	0.000	0.000
91	C	101	TYR	0	-0.035	-0.021	9.380	-0.041	-0.041	0.000	0.000	0.000	0.000
92	C	102	LEU	0	-0.042	-0.012	12.440	0.008	0.008	0.000	0.000	0.000	0.000
93	C	103	VAL	0	-0.015	-0.017	10.095	-0.048	-0.048	0.000	0.000	0.000	0.000
94	C	104	ASN	0	0.031	0.015	12.848	0.071	0.071	0.000	0.000	0.000	0.000
95	C	105	GLY	0	0.064	0.029	15.168	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	106	PHE	0	-0.017	-0.013	11.335	0.019	0.019	0.000	0.000	0.000	0.000
97	C	107	ARG	1	0.951	0.978	17.015	0.156	0.156	0.000	0.000	0.000	0.000
98	C	108	PHE	0	0.002	0.004	14.338	0.004	0.004	0.000	0.000	0.000	0.000
99	C	109	PRO	0	0.025	0.022	20.497	0.007	0.007	0.000	0.000	0.000	0.000
100	C	110	ARG	1	0.903	0.936	24.254	0.077	0.077	0.000	0.000	0.000	0.000
101	C	111	LEU	0	-0.011	-0.025	26.944	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	112	PRO	0	-0.022	0.009	29.703	0.002	0.002	0.000	0.000	0.000	0.000
103	C	113	GLN	0	0.007	0.016	32.793	0.003	0.003	0.000	0.000	0.000	0.000
104	C	114	LYS	1	0.933	0.949	34.518	0.048	0.048	0.000	0.000	0.000	0.000
105	C	115	LYS	1	0.903	0.954	33.947	0.057	0.057	0.000	0.000	0.000	0.000
106	C	116	LYS	1	0.938	0.941	28.959	0.065	0.065	0.000	0.000	0.000	0.000
107	C	117	GLU	-1	-0.793	-0.902	29.882	-0.063	-0.063	0.000	0.000	0.000	0.000
108	C	118	GLU	-1	-0.876	-0.931	30.615	-0.061	-0.061	0.000	0.000	0.000	0.000
109	C	119	LEU	0	-0.008	-0.001	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	120	LEU	0	-0.068	-0.033	26.061	-0.007	-0.007	0.000	0.000	0.000	0.000
111	C	121	GLU	-1	-0.924	-0.939	28.087	-0.072	-0.072	0.000	0.000	0.000	0.000
112	C	122	THR	0	-0.071	-0.047	28.669	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	123	LEU	0	0.046	0.017	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
114	C	124	GLN	0	-0.056	-0.015	21.792	0.011	0.011	0.000	0.000	0.000	0.000
115	C	125	ASP	-1	-0.761	-0.888	23.499	-0.095	-0.095	0.000	0.000	0.000	0.000
116	C	126	GLY	0	0.025	0.020	23.815	0.002	0.002	0.000	0.000	0.000	0.000
117	C	127	THR	0	-0.043	-0.024	19.260	0.009	0.009	0.000	0.000	0.000	0.000
118	C	128	LEU	0	-0.021	-0.015	16.992	-0.014	-0.014	0.000	0.000	0.000	0.000
119	C	129	LEU	0	-0.017	-0.012	14.874	0.018	0.018	0.000	0.000	0.000	0.000
120	C	130	ASP	-1	-0.728	-0.821	13.366	-0.111	-0.111	0.000	0.000	0.000	0.000
121	C	131	GLY	0	0.074	0.023	10.772	0.011	0.011	0.000	0.000	0.000	0.000
122	C	132	GLU	-1	-0.820	-0.918	5.953	-0.020	-0.020	0.000	0.000	0.000	0.000
123	C	133	LEU	0	-0.036	-0.003	2.632	-1.055	-0.003	0.523	-0.288	-1.287	0.001
124	C	134	VAL	0	0.028	0.006	2.561	-3.365	-1.518	1.178	-1.085	-1.941	-0.013
125	C	135	ILE	0	0.037	0.015	2.303	-1.513	0.121	1.307	-0.553	-2.388	-0.001
126	C	136	GLN	0	-0.003	-0.006	4.364	-0.082	-0.023	-0.001	-0.014	-0.043	0.000
127	C	137	THR	0	-0.005	-0.001	8.056	0.028	0.028	0.000	0.000	0.000	0.000
128	C	138	ASN	0	-0.004	-0.006	11.299	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	139	PRO	0	0.017	-0.006	14.483	0.012	0.012	0.000	0.000	0.000	0.000
130	C	140	MET	0	0.000	0.007	17.146	0.009	0.009	0.000	0.000	0.000	0.000
131	C	141	THR	0	-0.028	-0.027	17.621	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	142	LYS	1	0.950	0.978	15.391	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	143	LEU	0	0.010	0.016	13.564	0.005	0.005	0.000	0.000	0.000	0.000
134	C	144	GLN	0	0.067	0.050	8.108	-0.017	-0.017	0.000	0.000	0.000	0.000
135	C	145	GLU	-1	-0.806	-0.874	8.568	-0.203	-0.203	0.000	0.000	0.000	0.000
136	C	146	LEU	0	0.034	0.024	2.403	-0.482	-0.146	1.609	-0.433	-1.513	0.000
137	C	147	ARG	1	0.743	0.833	4.957	0.212	0.212	0.000	0.000	0.000	0.000
138	C	148	TYR	0	-0.012	-0.018	5.534	-0.127	-0.127	0.000	0.000	0.000	0.000
139	C	149	LEU	0	0.001	-0.008	7.787	0.092	0.092	0.000	0.000	0.000	0.000
140	C	150	MET	0	-0.014	0.002	10.432	-0.007	-0.007	0.000	0.000	0.000	0.000
141	C	151	PHE	0	0.007	-0.015	10.545	0.015	0.015	0.000	0.000	0.000	0.000
142	C	152	ASP	-1	-0.771	-0.841	15.500	-0.037	-0.037	0.000	0.000	0.000	0.000
143	C	153	CYS	0	-0.094	-0.053	17.087	-0.021	-0.021	0.000	0.000	0.000	0.000
144	C	154	LEU	0	0.067	0.040	18.532	0.009	0.009	0.000	0.000	0.000	0.000
145	C	155	ALA	0	0.009	-0.003	21.541	0.010	0.010	0.000	0.000	0.000	0.000
146	C	156	ILE	0	0.021	0.020	21.821	-0.012	-0.012	0.000	0.000	0.000	0.000
147	C	157	ASN	0	-0.038	-0.039	24.049	0.007	0.007	0.000	0.000	0.000	0.000
148	C	158	GLY	0	0.012	0.015	25.624	0.006	0.006	0.000	0.000	0.000	0.000
149	C	159	ARG	1	0.855	0.925	27.469	0.052	0.052	0.000	0.000	0.000	0.000
150	C	160	CYS	0	0.005	0.020	25.789	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	161	LEU	0	-0.047	-0.023	23.787	0.004	0.004	0.000	0.000	0.000	0.000
152	C	162	THR	0	0.044	0.024	24.205	0.002	0.002	0.000	0.000	0.000	0.000
153	C	163	GLN	0	-0.017	-0.013	25.415	0.004	0.004	0.000	0.000	0.000	0.000
154	C	164	SER	0	-0.055	-0.027	27.033	0.001	0.001	0.000	0.000	0.000	0.000
155	C	165	PRO	0	0.067	0.033	26.928	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	166	THR	0	0.049	0.029	22.287	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	167	SER	0	0.017	0.020	24.392	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	168	SER	0	-0.013	-0.030	26.476	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	169	ARG	1	0.724	0.833	21.731	0.036	0.036	0.000	0.000	0.000	0.000
160	C	170	LEU	0	0.039	0.015	19.666	-0.010	-0.010	0.000	0.000	0.000	0.000
161	C	171	ALA	0	-0.036	-0.012	22.712	-0.006	-0.006	0.000	0.000	0.000	0.000
162	C	172	HIS	0	0.023	0.003	25.086	0.001	0.001	0.000	0.000	0.000	0.000
163	C	173	LEU	0	0.016	0.032	17.537	-0.005	-0.005	0.000	0.000	0.000	0.000
164	C	174	GLY	0	0.018	0.004	21.074	-0.009	-0.009	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.772	0.872	22.557	0.069	0.069	0.000	0.000	0.000	0.000
166	C	176	GLU	-1	-0.777	-0.893	24.462	-0.071	-0.071	0.000	0.000	0.000	0.000
167	C	177	PHE	0	0.023	0.033	15.235	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	178	PHE	0	0.017	0.002	16.010	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	179	LYS	1	0.865	0.925	19.881	0.080	0.080	0.000	0.000	0.000	0.000
170	C	180	PRO	0	0.005	0.016	22.808	0.003	0.003	0.000	0.000	0.000	0.000
171	C	181	TYR	0	0.061	0.030	14.085	0.001	0.001	0.000	0.000	0.000	0.000
172	C	182	PHE	0	-0.015	-0.014	18.501	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	183	ASP	-1	-0.815	-0.895	20.907	-0.074	-0.074	0.000	0.000	0.000	0.000
174	C	184	LEU	0	-0.008	0.009	20.847	0.004	0.004	0.000	0.000	0.000	0.000
175	C	185	ARG	1	0.916	0.948	14.087	0.193	0.193	0.000	0.000	0.000	0.000
176	C	186	ALA	0	-0.040	-0.017	21.183	0.002	0.002	0.000	0.000	0.000	0.000
177	C	187	ALA	0	-0.035	-0.007	23.785	0.006	0.006	0.000	0.000	0.000	0.000
178	C	188	TYR	0	-0.025	-0.024	25.148	0.004	0.004	0.000	0.000	0.000	0.000
179	C	189	PRO	0	0.079	0.042	22.210	-0.007	-0.007	0.000	0.000	0.000	0.000
180	C	190	ASN	0	-0.008	-0.022	21.859	-0.008	-0.008	0.000	0.000	0.000	0.000
181	C	191	ARG	1	0.904	0.962	23.858	0.091	0.091	0.000	0.000	0.000	0.000
182	C	192	CYS	0	-0.026	-0.003	18.888	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	193	THR	0	0.028	0.010	18.047	-0.010	-0.010	0.000	0.000	0.000	0.000
184	C	194	THR	0	-0.055	-0.040	16.950	-0.006	-0.006	0.000	0.000	0.000	0.000
185	C	195	PHE	0	-0.041	-0.003	14.377	-0.017	-0.017	0.000	0.000	0.000	0.000
186	C	196	PRO	0	-0.002	0.002	10.219	0.012	0.012	0.000	0.000	0.000	0.000
187	C	197	PHE	0	0.048	0.019	7.901	-0.046	-0.046	0.000	0.000	0.000	0.000
188	C	198	LYS	1	0.916	0.962	9.817	0.200	0.200	0.000	0.000	0.000	0.000
189	C	199	ILE	0	0.011	0.005	9.918	-0.038	-0.038	0.000	0.000	0.000	0.000
190	C	200	SER	0	-0.084	-0.053	12.037	0.041	0.041	0.000	0.000	0.000	0.000
191	C	201	MET	0	0.017	0.019	13.269	-0.023	-0.023	0.000	0.000	0.000	0.000
192	C	202	LYS	1	0.820	0.917	11.514	0.095	0.095	0.000	0.000	0.000	0.000
193	C	203	HIS	0	-0.029	-0.030	13.161	0.005	0.005	0.000	0.000	0.000	0.000
194	C	204	MET	0	-0.077	-0.025	17.696	0.009	0.009	0.000	0.000	0.000	0.000
195	C	205	ASP	-1	-0.787	-0.892	19.828	-0.025	-0.025	0.000	0.000	0.000	0.000
196	C	206	PHE	0	-0.028	-0.017	22.765	0.001	0.001	0.000	0.000	0.000	0.000
197	C	207	SER	0	0.046	0.009	25.544	0.001	0.001	0.000	0.000	0.000	0.000
198	C	208	TYR	0	-0.036	-0.009	26.509	0.003	0.003	0.000	0.000	0.000	0.000
199	C	209	GLN	0	-0.022	-0.018	25.889	0.001	0.001	0.000	0.000	0.000	0.000
200	C	210	LEU	0	0.059	0.046	23.803	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	211	VAL	0	0.069	0.039	25.043	0.000	0.000	0.000	0.000	0.000	0.000
202	C	212	LYS	1	0.819	0.911	25.168	0.005	0.005	0.000	0.000	0.000	0.000
203	C	213	VAL	0	0.048	0.018	19.640	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	214	ALA	0	0.058	0.033	20.902	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	215	LYS	1	0.750	0.851	22.098	-0.015	-0.015	0.000	0.000	0.000	0.000
206	C	216	SER	0	-0.080	-0.036	19.751	-0.005	-0.005	0.000	0.000	0.000	0.000
207	C	217	LEU	0	0.005	0.003	15.752	-0.006	-0.006	0.000	0.000	0.000	0.000
208	C	218	ASP	-1	-0.793	-0.890	16.312	0.048	0.048	0.000	0.000	0.000	0.000
209	C	219	LYS	1	0.780	0.870	17.716	-0.033	-0.033	0.000	0.000	0.000	0.000
210	C	220	LEU	0	-0.008	0.022	13.240	-0.016	-0.016	0.000	0.000	0.000	0.000
211	C	221	PRO	0	-0.067	-0.027	12.087	0.008	0.008	0.000	0.000	0.000	0.000
212	C	222	HIS	1	0.790	0.860	7.582	0.126	0.126	0.000	0.000	0.000	0.000
213	C	223	LEU	0	0.052	0.034	5.838	0.021	0.021	0.000	0.000	0.000	0.000
214	C	224	SER	0	0.018	-0.007	9.312	-0.063	-0.063	0.000	0.000	0.000	0.000
215	C	225	ASP	-1	-0.780	-0.864	11.818	0.215	0.215	0.000	0.000	0.000	0.000
216	C	226	GLY	0	0.078	0.036	13.887	0.008	0.008	0.000	0.000	0.000	0.000
217	C	227	LEU	0	-0.038	-0.003	15.967	-0.021	-0.021	0.000	0.000	0.000	0.000
218	C	228	ILE	0	-0.064	-0.026	15.185	0.013	0.013	0.000	0.000	0.000	0.000
219	C	229	PHE	0	0.053	0.022	17.888	-0.014	-0.014	0.000	0.000	0.000	0.000
220	C	230	THR	0	0.020	-0.008	19.312	0.006	0.006	0.000	0.000	0.000	0.000
221	C	231	PRO	0	0.040	0.043	22.180	-0.004	-0.004	0.000	0.000	0.000	0.000
222	C	232	VAL	0	-0.003	-0.010	25.593	-0.004	-0.004	0.000	0.000	0.000	0.000
223	C	233	LYS	1	0.836	0.885	26.971	0.003	0.003	0.000	0.000	0.000	0.000
224	C	234	ALA	0	0.013	0.031	26.295	0.000	0.000	0.000	0.000	0.000	0.000
225	C	235	PRO	0	-0.018	-0.004	26.705	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	236	TYR	0	-0.023	-0.022	16.777	0.006	0.006	0.000	0.000	0.000	0.000
227	C	237	THR	0	0.007	-0.019	22.113	0.001	0.001	0.000	0.000	0.000	0.000
228	C	238	ALA	0	-0.025	-0.010	21.468	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	239	GLY	0	-0.011	-0.001	19.890	0.006	0.006	0.000	0.000	0.000	0.000
230	C	240	GLY	0	-0.019	-0.015	20.386	0.004	0.004	0.000	0.000	0.000	0.000
231	C	241	LYS	1	0.958	0.979	20.569	-0.088	-0.088	0.000	0.000	0.000	0.000
232	C	242	ASP	-1	-0.789	-0.878	21.969	0.003	0.003	0.000	0.000	0.000	0.000
233	C	243	SER	0	-0.023	-0.015	23.727	0.007	0.007	0.000	0.000	0.000	0.000
234	C	244	LEU	0	0.015	0.012	25.307	0.000	0.000	0.000	0.000	0.000	0.000
235	C	245	LEU	0	-0.027	0.014	17.954	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	246	LEU	0	0.010	0.010	21.321	0.009	0.009	0.000	0.000	0.000	0.000
237	C	247	LYS	1	0.893	0.944	15.984	-0.153	-0.153	0.000	0.000	0.000	0.000
238	C	248	TRP	0	0.029	0.009	19.046	0.010	0.010	0.000	0.000	0.000	0.000
239	C	249	LYS	1	0.845	0.928	17.844	-0.106	-0.106	0.000	0.000	0.000	0.000
240	C	250	PRO	0	0.031	0.011	18.445	-0.008	-0.008	0.000	0.000	0.000	0.000
241	C	251	GLU	-1	-0.780	-0.882	21.422	0.091	0.091	0.000	0.000	0.000	0.000
242	C	252	GLN	0	-0.027	-0.032	22.176	0.003	0.003	0.000	0.000	0.000	0.000
243	C	253	GLU	-1	-0.983	-0.976	17.021	0.196	0.196	0.000	0.000	0.000	0.000
244	C	254	ASN	0	-0.013	-0.022	19.947	0.005	0.005	0.000	0.000	0.000	0.000
245	C	255	THR	0	0.023	0.013	20.643	-0.018	-0.018	0.000	0.000	0.000	0.000
246	C	256	VAL	0	-0.039	-0.030	22.624	0.011	0.011	0.000	0.000	0.000	0.000
247	C	257	ASP	-1	-0.815	-0.896	22.858	0.178	0.178	0.000	0.000	0.000	0.000
248	C	258	PHE	0	-0.008	-0.010	25.533	-0.008	-0.008	0.000	0.000	0.000	0.000
249	C	259	LYS	1	0.790	0.906	29.347	-0.088	-0.088	0.000	0.000	0.000	0.000
250	C	260	LEU	0	0.006	0.015	31.917	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	261	ILE	0	-0.051	-0.032	34.079	0.000	0.000	0.000	0.000	0.000	0.000
252	C	262	LEU	0	0.024	0.000	37.787	0.000	0.000	0.000	0.000	0.000	0.000
253	C	263	ASP	-1	-0.787	-0.853	40.796	0.048	0.048	0.000	0.000	0.000	0.000
254	C	264	ILE	0	-0.008	-0.007	42.413	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	265	PRO	0	-0.045	-0.018	46.136	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	284	TYR	0	0.024	-0.005	47.132	0.000	0.000	0.000	0.000	0.000	0.000
257	C	285	ASP	-1	-0.869	-0.937	46.227	0.038	0.038	0.000	0.000	0.000	0.000
258	C	286	VAL	0	-0.030	-0.005	44.888	0.002	0.002	0.000	0.000	0.000	0.000
259	C	287	LYS	1	0.799	0.893	40.209	-0.045	-0.045	0.000	0.000	0.000	0.000
260	C	288	PRO	0	0.003	0.002	42.183	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	289	VAL	0	-0.003	0.015	41.330	0.001	0.001	0.000	0.000	0.000	0.000
262	C	290	PHE	0	-0.015	-0.015	36.573	0.001	0.001	0.000	0.000	0.000	0.000
263	C	291	SER	0	0.015	-0.013	37.264	0.002	0.002	0.000	0.000	0.000	0.000
264	C	292	LEU	0	-0.037	-0.014	31.636	0.003	0.003	0.000	0.000	0.000	0.000
265	C	293	TYR	0	-0.050	-0.040	34.232	-0.003	-0.003	0.000	0.000	0.000	0.000
266	C	294	VAL	0	-0.004	0.005	31.044	0.007	0.007	0.000	0.000	0.000	0.000
267	C	295	TRP	0	0.008	0.007	28.690	-0.011	-0.011	0.000	0.000	0.000	0.000
268	C	296	GLN	0	0.026	0.003	33.183	0.002	0.002	0.000	0.000	0.000	0.000
269	C	297	GLY	0	-0.011	0.004	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
270	C	298	GLY	0	0.050	0.014	34.215	0.005	0.005	0.000	0.000	0.000	0.000
271	C	299	ALA	0	-0.014	-0.014	35.689	-0.002	-0.002	0.000	0.000	0.000	0.000
272	C	300	ASP	-1	-0.712	-0.808	32.487	0.083	0.083	0.000	0.000	0.000	0.000
273	C	301	VAL	0	0.038	0.013	32.567	-0.003	-0.003	0.000	0.000	0.000	0.000
274	C	302	ASN	0	-0.042	-0.031	35.233	-0.005	-0.005	0.000	0.000	0.000	0.000
275	C	303	SER	0	-0.015	0.000	38.214	-0.005	-0.005	0.000	0.000	0.000	0.000
276	C	304	ARG	1	0.988	0.976	34.475	-0.075	-0.075	0.000	0.000	0.000	0.000
277	C	305	LEU	0	-0.052	-0.025	38.014	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	306	LYS	1	0.904	0.959	40.525	-0.049	-0.049	0.000	0.000	0.000	0.000
279	C	307	HIS	0	-0.058	-0.032	37.815	0.002	0.002	0.000	0.000	0.000	0.000
280	C	308	PHE	0	0.012	0.017	38.103	0.001	0.001	0.000	0.000	0.000	0.000
281	C	309	ASP	-1	-0.908	-0.934	42.488	0.039	0.039	0.000	0.000	0.000	0.000
282	C	310	GLN	0	-0.081	-0.053	42.580	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	311	PRO	0	0.003	0.007	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
284	C	312	PHE	0	0.043	0.000	42.742	-0.001	-0.001	0.000	0.000	0.000	0.000
285	C	313	ASP	-1	-0.779	-0.898	41.241	0.052	0.052	0.000	0.000	0.000	0.000
286	C	314	ARG	1	0.918	0.970	44.419	-0.037	-0.037	0.000	0.000	0.000	0.000
287	C	315	LYS	1	0.798	0.886	46.614	-0.042	-0.042	0.000	0.000	0.000	0.000
288	C	316	GLU	-1	-0.829	-0.881	42.647	0.045	0.045	0.000	0.000	0.000	0.000
289	C	317	PHE	0	0.058	0.006	42.264	0.001	0.001	0.000	0.000	0.000	0.000
290	C	318	GLU	-1	-0.928	-0.939	44.873	0.037	0.037	0.000	0.000	0.000	0.000
291	C	319	ILE	0	-0.047	-0.029	43.433	0.000	0.000	0.000	0.000	0.000	0.000
292	C	320	LEU	0	-0.012	0.002	39.026	0.002	0.002	0.000	0.000	0.000	0.000
293	C	321	GLU	-1	-0.843	-0.924	40.426	0.050	0.050	0.000	0.000	0.000	0.000
294	C	322	ARG	1	0.809	0.897	41.326	-0.048	-0.048	0.000	0.000	0.000	0.000
295	C	323	THR	0	-0.113	-0.070	35.934	0.002	0.002	0.000	0.000	0.000	0.000
296	C	324	TYR	0	-0.057	-0.050	32.924	0.009	0.009	0.000	0.000	0.000	0.000
297	C	325	ARG	1	0.988	1.004	37.078	-0.062	-0.062	0.000	0.000	0.000	0.000
298	C	326	LYS	1	0.767	0.885	36.732	-0.047	-0.047	0.000	0.000	0.000	0.000
299	C	327	PHE	0	-0.032	-0.039	32.848	-0.002	-0.002	0.000	0.000	0.000	0.000
300	C	328	ALA	0	-0.017	0.007	34.903	-0.002	-0.002	0.000	0.000	0.000	0.000
301	C	329	GLU	-1	-0.719	-0.857	36.905	0.055	0.055	0.000	0.000	0.000	0.000
302	C	330	LEU	0	0.002	0.003	30.883	0.002	0.002	0.000	0.000	0.000	0.000
303	C	331	SER	0	-0.001	-0.008	33.518	-0.004	-0.004	0.000	0.000	0.000	0.000
304	C	332	VAL	0	-0.029	-0.010	34.014	0.004	0.004	0.000	0.000	0.000	0.000
305	C	333	SER	0	-0.010	-0.046	35.701	-0.005	-0.005	0.000	0.000	0.000	0.000
306	C	334	ASP	-1	-0.797	-0.921	37.806	0.044	0.044	0.000	0.000	0.000	0.000
307	C	335	GLU	-1	-0.933	-0.954	35.699	0.048	0.048	0.000	0.000	0.000	0.000
308	C	336	GLU	-1	-0.808	-0.863	32.378	0.063	0.063	0.000	0.000	0.000	0.000
309	C	337	TRP	0	-0.023	-0.012	34.915	0.003	0.003	0.000	0.000	0.000	0.000
310	C	338	GLN	0	-0.009	-0.014	37.771	0.000	0.000	0.000	0.000	0.000	0.000
311	C	339	ASN	0	-0.064	-0.038	32.957	0.001	0.001	0.000	0.000	0.000	0.000
312	C	340	LEU	0	-0.010	0.010	32.733	0.004	0.004	0.000	0.000	0.000	0.000
313	C	341	LYS	1	0.833	0.911	35.248	-0.042	-0.042	0.000	0.000	0.000	0.000
314	C	342	ASN	0	-0.058	-0.023	35.682	-0.002	-0.002	0.000	0.000	0.000	0.000
315	C	343	LEU	0	-0.044	-0.015	31.416	0.000	0.000	0.000	0.000	0.000	0.000
316	C	344	GLU	-1	-0.906	-0.940	34.511	0.060	0.060	0.000	0.000	0.000	0.000
317	C	345	GLN	0	0.015	0.011	29.752	0.003	0.003	0.000	0.000	0.000	0.000
318	C	346	PRO	0	-0.029	-0.021	35.209	-0.001	-0.001	0.000	0.000	0.000	0.000
319	C	347	LEU	0	0.038	0.012	33.811	0.004	0.004	0.000	0.000	0.000	0.000
320	C	348	ASN	0	-0.033	-0.032	35.189	0.002	0.002	0.000	0.000	0.000	0.000
321	C	349	GLY	0	0.014	0.004	35.078	-0.003	-0.003	0.000	0.000	0.000	0.000
322	C	350	ARG	1	0.798	0.899	28.148	-0.096	-0.096	0.000	0.000	0.000	0.000
323	C	351	ILE	0	-0.005	0.002	26.232	-0.005	-0.005	0.000	0.000	0.000	0.000
324	C	352	VAL	0	-0.001	-0.007	27.265	0.003	0.003	0.000	0.000	0.000	0.000
325	C	353	GLU	-1	-0.734	-0.822	20.376	0.218	0.218	0.000	0.000	0.000	0.000
326	C	354	CYS	0	-0.059	-0.030	25.069	-0.001	-0.001	0.000	0.000	0.000	0.000
327	C	355	ALA	0	0.069	0.050	23.828	-0.001	-0.001	0.000	0.000	0.000	0.000
328	C	356	LYS	1	0.866	0.924	25.877	-0.069	-0.069	0.000	0.000	0.000	0.000
329	C	357	ASN	0	0.019	0.016	28.725	-0.001	-0.001	0.000	0.000	0.000	0.000
330	C	358	GLN	0	-0.052	-0.041	29.544	-0.005	-0.005	0.000	0.000	0.000	0.000
331	C	359	GLU	-1	-0.977	-0.970	31.474	0.043	0.043	0.000	0.000	0.000	0.000
332	C	360	THR	0	-0.029	-0.019	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
333	C	361	GLY	0	-0.042	-0.010	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000
334	C	362	ALA	0	-0.021	-0.003	34.262	0.001	0.001	0.000	0.000	0.000	0.000
335	C	363	TRP	0	0.027	-0.018	29.330	0.004	0.004	0.000	0.000	0.000	0.000
336	C	364	GLU	-1	-0.782	-0.874	29.471	0.070	0.070	0.000	0.000	0.000	0.000
337	C	365	MET	0	-0.064	-0.023	27.345	0.010	0.010	0.000	0.000	0.000	0.000
338	C	366	LEU	0	0.006	-0.001	21.475	-0.002	-0.002	0.000	0.000	0.000	0.000
339	C	367	ARG	1	0.840	0.905	19.296	-0.180	-0.180	0.000	0.000	0.000	0.000
340	C	368	PHE	0	0.022	0.009	24.121	-0.005	-0.005	0.000	0.000	0.000	0.000
341	C	369	ARG	1	0.755	0.835	17.478	-0.229	-0.229	0.000	0.000	0.000	0.000
342	C	370	ASP	-1	-0.795	-0.880	24.016	0.116	0.116	0.000	0.000	0.000	0.000
343	C	371	ASP	-1	-0.858	-0.915	20.278	0.214	0.214	0.000	0.000	0.000	0.000
344	C	372	LYS	1	0.780	0.882	20.133	-0.207	-0.207	0.000	0.000	0.000	0.000
345	C	373	LEU	0	0.004	0.017	24.660	-0.010	-0.010	0.000	0.000	0.000	0.000
346	C	374	ASN	0	-0.064	-0.062	27.570	-0.004	-0.004	0.000	0.000	0.000	0.000
347	C	375	GLY	0	0.061	0.045	27.203	0.007	0.007	0.000	0.000	0.000	0.000
348	C	376	ASN	0	0.034	-0.005	23.624	0.005	0.005	0.000	0.000	0.000	0.000
349	C	377	HIS	0	0.024	0.038	27.747	-0.010	-0.010	0.000	0.000	0.000	0.000
350	C	378	THR	0	0.037	0.001	29.615	0.002	0.002	0.000	0.000	0.000	0.000
351	C	379	SER	0	-0.035	-0.035	30.934	0.001	0.001	0.000	0.000	0.000	0.000
352	C	380	VAL	0	-0.015	-0.009	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
353	C	381	VAL	0	0.036	0.015	26.607	0.006	0.006	0.000	0.000	0.000	0.000
354	C	382	GLN	0	-0.016	-0.003	28.417	0.000	0.000	0.000	0.000	0.000	0.000
355	C	383	LYS	1	0.744	0.833	25.980	-0.078	-0.078	0.000	0.000	0.000	0.000
356	C	384	VAL	0	0.000	0.007	23.673	0.001	0.001	0.000	0.000	0.000	0.000
357	C	385	LEU	0	-0.016	-0.010	26.020	-0.002	-0.002	0.000	0.000	0.000	0.000
358	C	386	GLU	-1	-0.815	-0.873	28.352	0.065	0.065	0.000	0.000	0.000	0.000
359	C	387	SER	0	0.031	0.006	23.932	-0.004	-0.004	0.000	0.000	0.000	0.000
360	C	388	ILE	0	-0.008	0.004	26.049	-0.002	-0.002	0.000	0.000	0.000	0.000
361	C	389	ASN	0	-0.091	-0.050	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
362	C	390	ASP	-1	-0.909	-0.948	26.837	0.060	0.060	0.000	0.000	0.000	0.000
363	C	391	SER	0	-0.054	-0.013	25.008	-0.001	-0.001	0.000	0.000	0.000	0.000
364	C	392	VAL	0	-0.006	-0.009	26.988	0.000	0.000	0.000	0.000	0.000	0.000
365	C	393	SER	0	-0.010	-0.048	26.133	0.005	0.005	0.000	0.000	0.000	0.000
366	C	394	LEU	0	-0.020	-0.021	23.207	-0.003	-0.003	0.000	0.000	0.000	0.000
367	C	395	GLU	-1	-0.855	-0.941	26.099	0.022	0.022	0.000	0.000	0.000	0.000
368	C	396	ASP	-1	-0.809	-0.846	29.322	0.040	0.040	0.000	0.000	0.000	0.000
369	C	397	LEU	0	-0.041	-0.025	24.920	-0.001	-0.001	0.000	0.000	0.000	0.000
370	C	398	GLU	-1	-0.812	-0.909	26.997	0.015	0.015	0.000	0.000	0.000	0.000
371	C	399	GLU	-1	-0.899	-0.948	29.616	0.022	0.022	0.000	0.000	0.000	0.000
372	C	400	ILE	0	0.010	0.009	31.222	-0.003	-0.003	0.000	0.000	0.000	0.000
373	C	401	VAL	0	-0.059	-0.028	29.283	-0.003	-0.003	0.000	0.000	0.000	0.000
374	C	402	GLY	0	-0.012	-0.019	31.773	-0.003	-0.003	0.000	0.000	0.000	0.000
375	C	403	ASP	-1	-0.815	-0.892	34.750	0.007	0.007	0.000	0.000	0.000	0.000
376	C	404	ILE	0	0.011	0.021	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
377	C	405	LYS	1	0.791	0.885	33.203	0.004	0.004	0.000	0.000	0.000	0.000
378	C	406	ARG	1	0.863	0.913	34.584	-0.008	-0.008	0.000	0.000	0.000	0.000
379	C	407	CYS	0	0.006	0.011	36.052	-0.001	-0.001	0.000	0.000	0.000	0.000
380	C	408	TRP	0	-0.057	-0.026	28.350	-0.002	-0.002	0.000	0.000	0.000	0.000
381	C	409	ASP	-1	-0.877	-0.943	35.748	-0.007	-0.007	0.000	0.000	0.000	0.000
382	C	410	GLU	-1	-0.871	-0.924	38.666	0.001	0.001	0.000	0.000	0.000	0.000
383	C	411	ARG	1	0.835	0.898	33.408	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	412	ARG	1	0.855	0.938	34.179	0.012	0.012	0.000	0.000	0.000	0.000
385	C	413	ALA	0	-0.009	-0.005	39.428	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	414	ASN	0	-0.029	-0.008	42.238	0.000	0.000	0.000	0.000	0.000	0.000
387	C	415	MET	0	-0.057	-0.017	39.853	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:11:PRO)