FMO DATABASE

FMODB ID: G66Y1

Calculation Name: 4KMH-A-Xray372

Preferred Name: Suppressor of fused homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KMH

Chain ID: A

ChEMBL ID: CHEMBL5390

UniProt ID: Q9UMX1

Base Structure: X-ray

Registration Date: 2023-06-21

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	-6118855.890621
FMO2-HF: Nuclear repulsion	5966172.781085
FMO2-HF: Total energy	-152683.109535
FMO2-MP2: Total energy	-153128.760809

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:-3:ARG)

Summations of interaction energy for fragment #1(A:-3:ARG)

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.
-183.366	-182.562	18.599	-9.274	-10.129	-0.089

Interaction energy analysis for fragmet #1(A:-3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.936

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	-1	SER	0	0.036	0.010	1.837	-29.367	-29.495	11.364	-5.831	-5.404	-0.056
4	A	0	HIS	0	-0.050	-0.027	1.984	-28.126	-27.466	7.221	-3.339	-4.543	-0.033
5	A	1	MET	0	0.004	0.015	3.735	5.450	5.722	0.014	-0.104	-0.182	0.000
6	A	2	ALA	0	0.037	0.014	7.407	-1.620	-1.620	0.000	0.000	0.000	0.000
7	A	3	GLU	-1	-0.967	-0.967	10.128	-18.569	-18.569	0.000	0.000	0.000	0.000
8	A	20	PRO	0	0.068	0.024	32.017	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	21	THR	0	-0.062	-0.025	29.552	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.009	0.019	32.701	0.146	0.146	0.000	0.000	0.000	0.000
11	A	23	PRO	0	0.040	0.006	35.638	0.039	0.039	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.023	0.034	39.105	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.020	-0.006	41.230	0.082	0.082	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.004	-0.019	43.510	0.092	0.092	0.000	0.000	0.000	0.000
15	A	27	ALA	0	0.030	0.022	43.408	0.133	0.133	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.018	-0.016	45.521	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.026	-0.008	48.769	0.126	0.126	0.000	0.000	0.000	0.000
18	A	30	PHE	0	-0.030	0.003	45.607	0.075	0.075	0.000	0.000	0.000	0.000
19	A	31	PRO	0	0.019	0.021	48.862	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	32	PRO	0	0.026	-0.018	47.283	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.040	0.040	46.436	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	34	LEU	0	0.013	0.009	46.496	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	35	HIS	0	-0.078	-0.041	42.185	-0.262	-0.262	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.045	0.027	41.878	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.042	0.035	41.161	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	38	TYR	0	-0.022	-0.028	41.606	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.023	-0.015	38.838	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.700	-0.809	35.883	-9.158	-9.158	0.000	0.000	0.000	0.000
29	A	41	CYS	0	-0.061	-0.025	36.878	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	42	ARG	1	0.835	0.902	36.294	8.273	8.273	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.751	0.846	30.842	9.214	9.214	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.040	-0.011	32.352	-0.342	-0.342	0.000	0.000	0.000	0.000
33	A	45	TYR	0	-0.010	-0.014	33.942	-0.198	-0.198	0.000	0.000	0.000	0.000
34	A	46	PRO	0	-0.018	-0.004	31.351	0.204	0.204	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.878	-0.933	33.566	-8.892	-8.892	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.083	-0.051	35.233	0.452	0.452	0.000	0.000	0.000	0.000
37	A	49	PRO	0	0.003	0.005	37.753	0.153	0.153	0.000	0.000	0.000	0.000
38	A	50	ASN	0	-0.040	-0.014	40.078	0.161	0.161	0.000	0.000	0.000	0.000
39	A	51	PRO	0	0.015	0.029	42.647	0.024	0.024	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.010	0.004	44.205	0.151	0.151	0.000	0.000	0.000	0.000
41	A	53	GLN	0	-0.031	-0.041	47.250	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.004	0.013	49.872	0.101	0.101	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.008	-0.013	52.515	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.059	0.049	54.962	0.096	0.096	0.000	0.000	0.000	0.000
45	A	57	ILE	0	-0.040	-0.017	58.195	0.000	0.000	0.000	0.000	0.000	0.000
46	A	58	VAL	0	-0.020	-0.013	60.506	0.039	0.039	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.844	0.907	56.711	5.558	5.558	0.000	0.000	0.000	0.000
48	A	60	TYR	0	0.087	0.057	60.578	0.089	0.089	0.000	0.000	0.000	0.000
49	A	61	TRP	0	0.027	0.009	58.033	0.069	0.069	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.105	-0.055	63.875	0.067	0.067	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.006	0.002	66.137	0.072	0.072	0.000	0.000	0.000	0.000
52	A	64	GLY	0	-0.036	-0.012	64.191	0.043	0.043	0.000	0.000	0.000	0.000
53	A	65	PRO	0	-0.022	-0.022	63.418	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.822	-0.897	59.037	-5.398	-5.398	0.000	0.000	0.000	0.000
55	A	67	PRO	0	-0.014	-0.004	57.622	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.043	-0.002	52.531	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.731	-0.848	53.756	-5.648	-5.648	0.000	0.000	0.000	0.000
58	A	70	TYR	0	-0.071	-0.046	50.169	0.047	0.047	0.000	0.000	0.000	0.000
59	A	71	VAL	0	0.044	0.025	49.413	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.006	0.006	44.908	0.103	0.103	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.066	-0.015	45.591	0.004	0.004	0.000	0.000	0.000	0.000
62	A	74	TYR	0	0.030	0.006	40.072	0.011	0.011	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.812	0.876	39.122	8.077	8.077	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.045	0.013	35.711	-0.392	-0.392	0.000	0.000	0.000	0.000
65	A	77	VAL	0	0.018	0.000	32.549	0.124	0.124	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.008	0.019	34.778	0.013	0.013	0.000	0.000	0.000	0.000
67	A	79	SER	0	-0.014	-0.027	29.497	-0.370	-0.370	0.000	0.000	0.000	0.000
68	A	80	PRO	0	0.050	0.030	32.374	0.013	0.013	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.063	-0.031	28.383	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	82	ALA	0	-0.035	-0.017	29.589	-0.287	-0.287	0.000	0.000	0.000	0.000
71	A	83	ASN	0	-0.035	-0.015	31.518	0.275	0.275	0.000	0.000	0.000	0.000
72	A	84	ILE	0	0.025	0.028	33.070	0.222	0.222	0.000	0.000	0.000	0.000
73	A	85	PRO	0	0.032	0.015	35.817	-0.193	-0.193	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.755	-0.837	37.980	-8.187	-8.187	0.000	0.000	0.000	0.000
75	A	87	HIS	0	-0.034	-0.021	37.153	0.218	0.218	0.000	0.000	0.000	0.000
76	A	88	TRP	0	-0.050	-0.028	40.798	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	89	HIS	0	-0.017	0.000	39.806	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	90	TYR	0	-0.033	-0.041	42.733	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.031	-0.002	41.038	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	92	SER	0	-0.042	-0.036	45.750	0.056	0.056	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.040	-0.025	44.810	-0.145	-0.145	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.013	-0.026	50.116	0.117	0.117	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.000	0.027	51.645	0.123	0.123	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.024	-0.025	49.528	0.018	0.018	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.799	-0.912	51.564	-5.749	-5.749	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.059	-0.034	49.744	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	99	TYR	0	-0.106	-0.104	51.306	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.031	0.016	53.987	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.878	-0.925	54.887	-5.426	-5.426	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.005	-0.011	58.302	0.094	0.094	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.770	0.884	57.875	5.582	5.582	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.041	-0.033	58.256	0.065	0.065	0.000	0.000	0.000	0.000
93	A	105	HIS	0	-0.001	0.020	55.196	0.066	0.066	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.940	-0.967	58.610	-5.153	-5.153	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.025	-0.022	53.011	-0.121	-0.121	0.000	0.000	0.000	0.000
96	A	108	THR	0	-0.010	-0.007	53.349	0.053	0.053	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.022	0.005	53.371	0.014	0.014	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.048	-0.063	47.954	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.917	-0.926	48.161	-6.604	-6.604	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.016	0.014	48.782	0.126	0.126	0.000	0.000	0.000	0.000
101	A	113	PRO	0	-0.001	0.008	49.130	-0.143	-0.143	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.029	0.024	49.337	0.109	0.109	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.001	-0.007	51.068	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	116	PHE	0	0.042	0.010	53.712	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	117	GLY	0	0.008	0.005	50.049	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	118	PHE	0	-0.066	-0.024	47.658	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.672	-0.780	46.597	-6.210	-6.210	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.029	0.020	47.298	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.044	-0.059	42.972	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	122	PHE	0	0.011	0.009	45.374	0.111	0.111	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.804	0.880	37.451	7.998	7.998	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.004	0.027	44.078	0.084	0.084	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.797	0.883	43.150	6.636	6.636	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.762	0.871	41.532	7.575	7.575	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.765	-0.853	44.636	-6.600	-6.600	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.057	-0.046	46.311	-0.133	-0.133	0.000	0.000	0.000	0.000
117	A	129	GLY	0	-0.011	-0.010	47.017	0.153	0.153	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.779	-0.876	46.874	-6.628	-6.628	0.000	0.000	0.000	0.000
119	A	131	SER	0	-0.023	-0.015	45.678	-0.190	-0.190	0.000	0.000	0.000	0.000
120	A	132	ALA	0	-0.017	-0.012	45.614	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	133	PRO	0	0.036	0.023	45.593	0.054	0.054	0.000	0.000	0.000	0.000
122	A	134	PRO	0	0.005	0.013	47.533	0.142	0.142	0.000	0.000	0.000	0.000
123	A	135	THR	0	0.051	0.008	50.649	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	136	TRP	0	0.050	0.024	51.312	0.016	0.016	0.000	0.000	0.000	0.000
125	A	137	PRO	0	0.032	0.021	49.831	0.079	0.079	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.021	0.010	52.474	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	139	GLU	-1	-0.809	-0.873	53.470	-5.303	-5.303	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.006	0.013	52.618	0.059	0.059	0.000	0.000	0.000	0.000
129	A	141	MET	0	-0.031	-0.015	48.128	0.007	0.007	0.000	0.000	0.000	0.000
130	A	142	GLN	0	0.016	0.006	53.823	0.010	0.010	0.000	0.000	0.000	0.000
131	A	143	GLY	0	-0.012	-0.011	56.932	0.078	0.078	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.005	-0.005	53.069	0.072	0.072	0.000	0.000	0.000	0.000
133	A	145	ALA	0	0.032	0.012	55.171	0.029	0.029	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.723	0.803	56.844	5.340	5.340	0.000	0.000	0.000	0.000
135	A	147	TYR	0	-0.010	0.003	59.178	0.100	0.100	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.002	0.001	55.595	0.050	0.050	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.017	-0.013	56.602	0.028	0.028	0.000	0.000	0.000	0.000
138	A	150	GLN	0	-0.087	-0.038	61.012	0.057	0.057	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.063	-0.029	62.449	0.095	0.095	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.897	-0.932	60.227	-5.202	-5.202	0.000	0.000	0.000	0.000
141	A	153	ASN	0	-0.100	-0.061	59.168	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.016	-0.017	53.224	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.024	-0.005	52.391	0.062	0.062	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.052	-0.033	49.808	-0.118	-0.118	0.000	0.000	0.000	0.000
145	A	157	SER	0	-0.074	-0.064	44.505	0.036	0.036	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.012	-0.005	47.497	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.848	-0.896	49.276	-5.930	-5.930	0.000	0.000	0.000	0.000
148	A	160	HIS	0	0.004	-0.021	51.984	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	161	VAL	0	-0.002	-0.003	54.687	0.092	0.092	0.000	0.000	0.000	0.000
150	A	162	SER	0	0.001	-0.002	56.901	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	163	TRP	0	-0.020	-0.014	57.994	0.095	0.095	0.000	0.000	0.000	0.000
152	A	164	HIS	0	-0.023	-0.015	60.075	0.069	0.069	0.000	0.000	0.000	0.000
153	A	165	SER	0	0.027	0.019	60.720	0.126	0.126	0.000	0.000	0.000	0.000
154	A	166	PRO	0	-0.017	-0.003	58.483	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	167	LEU	0	-0.037	-0.015	52.881	0.019	0.019	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.783	-0.879	54.402	-5.828	-5.828	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.071	-0.038	56.465	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.027	-0.007	56.974	0.074	0.074	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.941	-0.979	59.584	-5.010	-5.010	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.066	-0.046	55.016	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	173	ARG	1	0.764	0.831	56.292	5.692	5.692	0.000	0.000	0.000	0.000
162	A	174	ILE	0	-0.032	-0.019	51.957	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	175	GLN	0	-0.001	-0.015	55.244	0.052	0.052	0.000	0.000	0.000	0.000
164	A	176	HIS	0	0.013	0.007	56.039	0.085	0.085	0.000	0.000	0.000	0.000
165	A	177	MET	0	-0.022	-0.001	52.376	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.002	0.008	49.602	0.105	0.105	0.000	0.000	0.000	0.000
167	A	179	LEU	0	0.010	0.010	48.579	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	180	THR	0	0.019	0.008	42.669	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.755	-0.858	40.616	-7.369	-7.369	0.000	0.000	0.000	0.000
170	A	182	ASP	-1	-0.716	-0.823	39.271	-7.998	-7.998	0.000	0.000	0.000	0.000
171	A	183	PRO	0	-0.041	-0.001	36.238	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.033	-0.016	32.882	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	185	MET	0	-0.046	-0.004	35.402	-0.242	-0.242	0.000	0.000	0.000	0.000
174	A	186	GLN	0	-0.038	-0.023	34.115	0.037	0.037	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.003	-0.012	37.458	0.126	0.126	0.000	0.000	0.000	0.000
176	A	188	VAL	0	-0.033	-0.002	39.158	-0.200	-0.200	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.043	-0.028	41.069	0.114	0.114	0.000	0.000	0.000	0.000
178	A	190	THR	0	-0.029	-0.027	42.950	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.041	-0.040	45.715	0.023	0.023	0.000	0.000	0.000	0.000
180	A	192	PHE	0	-0.005	0.006	48.352	0.116	0.116	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.117	0.090	48.887	0.099	0.099	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.048	-0.028	43.827	-0.150	-0.150	0.000	0.000	0.000	0.000
183	A	195	VAL	0	-0.003	0.006	44.873	0.174	0.174	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.031	-0.033	43.561	-0.217	-0.217	0.000	0.000	0.000	0.000
185	A	197	PHE	0	0.031	-0.009	41.348	0.093	0.093	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.005	0.018	43.726	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	199	GLN	0	-0.009	-0.008	41.919	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	200	ILE	0	0.014	-0.009	45.540	0.060	0.060	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.032	-0.015	45.514	-0.147	-0.147	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.008	-0.002	48.189	0.142	0.142	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.037	-0.024	50.349	-0.096	-0.096	0.000	0.000	0.000	0.000
192	A	204	CYS	0	0.003	-0.001	52.762	0.097	0.097	0.000	0.000	0.000	0.000
193	A	205	THR	0	0.031	0.015	55.870	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.768	-0.883	57.034	-5.480	-5.480	0.000	0.000	0.000	0.000
195	A	207	GLU	-1	-0.701	-0.802	51.950	-6.227	-6.227	0.000	0.000	0.000	0.000
196	A	208	LEU	0	0.012	0.016	54.376	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	209	HIS	0	-0.041	-0.033	56.299	0.049	0.049	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.022	0.000	54.354	0.013	0.013	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.002	-0.007	53.037	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.060	-0.026	54.350	0.035	0.035	0.000	0.000	0.000	0.000
201	A	213	GLN	0	-0.008	-0.015	57.556	0.079	0.079	0.000	0.000	0.000	0.000
202	A	214	TRP	0	-0.008	0.038	47.803	0.017	0.017	0.000	0.000	0.000	0.000
203	A	215	ASN	0	0.033	0.023	49.619	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.074	0.039	50.896	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	217	GLN	0	-0.008	-0.027	44.463	-0.169	-0.169	0.000	0.000	0.000	0.000
206	A	218	GLY	0	-0.002	0.003	46.022	-0.159	-0.159	0.000	0.000	0.000	0.000
207	A	219	ILE	0	0.012	0.003	47.089	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	220	LEU	0	-0.002	0.000	44.775	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.857	-0.923	40.206	-8.031	-8.031	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.036	-0.006	43.096	-0.123	-0.123	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.021	0.010	44.487	-0.109	-0.109	0.000	0.000	0.000	0.000
212	A	224	ARG	1	0.840	0.921	39.611	7.576	7.576	0.000	0.000	0.000	0.000
213	A	225	THR	0	-0.100	-0.047	39.750	-0.178	-0.178	0.000	0.000	0.000	0.000
214	A	226	VAL	0	0.028	0.016	41.304	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	227	PRO	0	-0.020	-0.035	39.363	0.072	0.072	0.000	0.000	0.000	0.000
216	A	228	ILE	0	-0.019	-0.001	41.573	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.011	0.002	44.820	0.135	0.135	0.000	0.000	0.000	0.000
218	A	230	GLY	0	0.021	0.000	44.042	0.150	0.150	0.000	0.000	0.000	0.000
219	A	231	GLY	0	0.024	0.031	39.990	-0.115	-0.115	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.025	-0.003	35.295	0.088	0.088	0.000	0.000	0.000	0.000
221	A	233	TRP	0	-0.055	-0.039	32.403	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	234	LEU	0	0.009	0.012	38.648	0.109	0.109	0.000	0.000	0.000	0.000
223	A	235	ILE	0	-0.030	-0.003	38.623	0.132	0.132	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.058	0.036	43.040	0.104	0.104	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.794	-0.903	46.624	-6.686	-6.686	0.000	0.000	0.000	0.000
226	A	238	MET	0	-0.023	-0.005	48.217	0.053	0.053	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.725	0.857	50.880	6.230	6.230	0.000	0.000	0.000	0.000
228	A	240	ARG	1	0.743	0.862	48.775	6.389	6.389	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.015	0.012	51.664	0.094	0.094	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.946	-0.963	52.404	-5.923	-5.923	0.000	0.000	0.000	0.000
231	A	243	THR	0	-0.025	-0.049	52.246	-0.151	-0.151	0.000	0.000	0.000	0.000
232	A	244	ILE	0	0.001	-0.021	48.033	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	245	PHE	0	-0.012	-0.006	50.274	-0.064	-0.064	0.000	0.000	0.000	0.000
234	A	246	GLU	-1	-0.779	-0.827	52.929	-5.663	-5.663	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.044	-0.024	47.229	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.863	-0.947	47.272	-6.798	-6.798	0.000	0.000	0.000	0.000
237	A	249	PRO	0	0.011	0.008	49.710	0.022	0.022	0.000	0.000	0.000	0.000
238	A	250	HIS	0	-0.058	-0.025	48.882	0.041	0.041	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.048	-0.030	46.007	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	252	GLN	0	-0.033	-0.022	49.940	0.079	0.079	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.811	-0.901	51.793	-6.055	-6.055	0.000	0.000	0.000	0.000
242	A	254	ARG	1	0.813	0.904	42.960	7.165	7.165	0.000	0.000	0.000	0.000
243	A	255	VAL	0	-0.013	0.003	49.956	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.902	-0.954	52.311	-5.714	-5.714	0.000	0.000	0.000	0.000
245	A	257	LYS	1	0.906	0.948	50.859	6.179	6.179	0.000	0.000	0.000	0.000
246	A	258	GLY	0	0.024	0.019	50.902	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	259	ILE	0	-0.034	-0.021	51.680	0.039	0.039	0.000	0.000	0.000	0.000
248	A	260	GLU	-1	-0.858	-0.919	54.651	-5.731	-5.731	0.000	0.000	0.000	0.000
249	A	261	THR	0	-0.094	-0.039	49.421	0.009	0.009	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.842	-0.920	50.272	-6.390	-6.390	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.007	0.019	53.124	0.087	0.087	0.000	0.000	0.000	0.000
252	A	264	SER	0	-0.052	-0.060	55.741	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	265	ASN	0	-0.050	-0.038	54.469	0.080	0.080	0.000	0.000	0.000	0.000
254	A	266	LEU	0	-0.003	0.008	58.388	0.098	0.098	0.000	0.000	0.000	0.000
255	A	267	SER	0	-0.004	-0.008	61.567	0.034	0.034	0.000	0.000	0.000	0.000
256	A	268	GLY	0	0.004	-0.015	64.702	0.083	0.083	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.025	-0.004	66.643	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	270	SER	0	-0.016	-0.004	68.911	0.064	0.064	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.020	-0.003	71.040	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.786	0.879	73.019	4.266	4.266	0.000	0.000	0.000	0.000
261	A	273	CYS	0	-0.006	-0.004	74.957	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	274	ALA	0	0.005	-0.009	77.019	0.048	0.048	0.000	0.000	0.000	0.000
263	A	275	TRP	0	-0.053	-0.050	79.510	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.800	-0.880	81.488	-3.760	-3.760	0.000	0.000	0.000	0.000
265	A	277	ASP	-1	-0.796	-0.897	83.939	-3.733	-3.733	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.032	-0.002	84.365	0.048	0.048	0.000	0.000	0.000	0.000
267	A	279	SER	0	-0.020	-0.007	88.407	0.033	0.033	0.000	0.000	0.000	0.000
268	A	362	ARG	1	0.892	0.939	85.754	3.692	3.692	0.000	0.000	0.000	0.000
269	A	363	THR	0	0.058	0.035	82.559	0.002	0.002	0.000	0.000	0.000	0.000
270	A	364	ARG	1	0.792	0.885	85.655	3.756	3.756	0.000	0.000	0.000	0.000
271	A	365	GLN	0	0.023	0.004	83.779	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	366	LEU	0	-0.023	-0.016	82.778	0.053	0.053	0.000	0.000	0.000	0.000
273	A	367	GLU	-1	-0.805	-0.878	84.134	-3.740	-3.740	0.000	0.000	0.000	0.000
274	A	368	SER	0	-0.015	-0.009	83.840	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	369	VAL	0	-0.009	-0.002	79.414	0.013	0.013	0.000	0.000	0.000	0.000
276	A	370	HIS	0	-0.017	-0.014	81.026	0.002	0.002	0.000	0.000	0.000	0.000
277	A	371	LEU	0	-0.018	-0.006	75.328	0.019	0.019	0.000	0.000	0.000	0.000
278	A	372	LYS	1	0.780	0.881	78.499	3.844	3.844	0.000	0.000	0.000	0.000
279	A	373	PHE	0	0.062	0.023	73.465	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	374	ASN	0	0.027	0.005	72.605	0.004	0.004	0.000	0.000	0.000	0.000
281	A	375	GLN	0	-0.002	-0.012	69.954	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	376	GLU	-1	-0.821	-0.898	68.175	-4.631	-4.631	0.000	0.000	0.000	0.000
283	A	377	SER	0	-0.019	-0.038	68.098	-0.046	-0.046	0.000	0.000	0.000	0.000
284	A	378	GLY	0	0.025	-0.003	69.477	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	379	ALA	0	0.008	0.006	65.216	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	380	LEU	0	-0.016	0.005	63.986	-0.075	-0.075	0.000	0.000	0.000	0.000
287	A	381	ILE	0	-0.028	0.004	65.618	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	382	PRO	0	0.056	0.022	63.113	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	383	LEU	0	0.025	0.024	60.008	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	384	CYS	0	-0.054	-0.016	62.417	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	385	LEU	0	0.019	-0.005	64.631	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	386	ARG	1	0.995	0.999	58.199	5.363	5.363	0.000	0.000	0.000	0.000
293	A	387	GLY	0	0.058	0.031	58.974	-0.090	-0.090	0.000	0.000	0.000	0.000
294	A	388	ARG	1	0.727	0.850	59.916	5.122	5.122	0.000	0.000	0.000	0.000
295	A	389	LEU	0	-0.028	-0.015	62.551	0.015	0.015	0.000	0.000	0.000	0.000
296	A	390	LEU	0	-0.005	-0.001	61.077	0.029	0.029	0.000	0.000	0.000	0.000
297	A	391	HIS	0	-0.015	-0.007	55.280	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	392	GLY	0	-0.005	0.014	60.470	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	393	ARG	1	0.791	0.901	56.426	5.573	5.573	0.000	0.000	0.000	0.000
300	A	394	HIS	0	0.033	0.018	64.058	0.008	0.008	0.000	0.000	0.000	0.000
301	A	395	PHE	0	0.025	0.016	64.600	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	396	THR	0	-0.067	-0.045	67.767	0.069	0.069	0.000	0.000	0.000	0.000
303	A	397	TYR	0	0.042	0.018	69.102	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	398	LYS	1	0.915	0.950	72.322	4.454	4.454	0.000	0.000	0.000	0.000
305	A	399	SER	0	0.029	0.001	74.712	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	400	ILE	0	-0.036	-0.014	73.171	0.005	0.005	0.000	0.000	0.000	0.000
307	A	401	THR	0	-0.042	-0.018	76.940	0.008	0.008	0.000	0.000	0.000	0.000
308	A	402	GLY	0	0.019	0.005	80.290	0.064	0.064	0.000	0.000	0.000	0.000
309	A	403	ASP	-1	-0.921	-0.963	80.255	-3.901	-3.901	0.000	0.000	0.000	0.000
310	A	404	MET	0	-0.086	0.011	80.336	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	405	ALA	0	0.016	0.018	76.240	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	406	ILE	0	0.021	0.015	74.379	0.055	0.055	0.000	0.000	0.000	0.000
313	A	407	THR	0	-0.073	-0.026	71.458	-0.065	-0.065	0.000	0.000	0.000	0.000
314	A	408	PHE	0	0.066	0.043	69.743	0.060	0.060	0.000	0.000	0.000	0.000
315	A	409	VAL	0	0.009	-0.015	69.483	-0.060	-0.060	0.000	0.000	0.000	0.000
316	A	410	SER	0	0.073	0.039	66.246	0.036	0.036	0.000	0.000	0.000	0.000
317	A	411	THR	0	-0.007	-0.026	68.147	0.011	0.011	0.000	0.000	0.000	0.000
318	A	412	GLY	0	-0.008	0.017	66.615	0.033	0.033	0.000	0.000	0.000	0.000
319	A	413	VAL	0	-0.035	-0.013	66.499	-0.063	-0.063	0.000	0.000	0.000	0.000
320	A	414	GLU	-1	-0.897	-0.951	68.747	-4.466	-4.466	0.000	0.000	0.000	0.000
321	A	415	GLY	0	-0.064	-0.034	71.127	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	416	ALA	0	-0.016	0.008	73.287	0.044	0.044	0.000	0.000	0.000	0.000
323	A	417	PHE	0	-0.024	-0.036	75.115	0.045	0.045	0.000	0.000	0.000	0.000
324	A	418	ALA	0	-0.080	-0.024	76.376	0.063	0.063	0.000	0.000	0.000	0.000
325	A	419	THR	0	-0.003	-0.046	76.214	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	420	GLU	-1	-0.847	-0.939	72.671	-4.396	-4.396	0.000	0.000	0.000	0.000
327	A	421	GLU	-1	-0.910	-0.930	77.022	-4.078	-4.078	0.000	0.000	0.000	0.000
328	A	422	HIS	1	0.800	0.904	80.116	4.057	4.057	0.000	0.000	0.000	0.000
329	A	423	PRO	0	0.053	0.044	77.275	0.002	0.002	0.000	0.000	0.000	0.000
330	A	424	TYR	0	0.020	-0.005	77.202	-0.071	-0.071	0.000	0.000	0.000	0.000
331	A	425	ALA	0	0.005	-0.001	80.129	0.068	0.068	0.000	0.000	0.000	0.000
332	A	426	ALA	0	0.017	0.022	80.565	-0.052	-0.052	0.000	0.000	0.000	0.000
333	A	427	HIS	0	-0.003	-0.002	81.788	0.070	0.070	0.000	0.000	0.000	0.000
334	A	428	GLY	0	-0.002	-0.008	83.250	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	429	PRO	0	0.026	0.017	82.634	0.007	0.007	0.000	0.000	0.000	0.000
336	A	430	TRP	0	0.003	-0.004	73.954	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	431	LEU	0	-0.027	-0.005	77.887	0.028	0.028	0.000	0.000	0.000	0.000
338	A	432	GLN	0	0.029	0.006	75.747	-0.059	-0.059	0.000	0.000	0.000	0.000
339	A	433	ILE	0	0.013	-0.011	74.162	0.065	0.065	0.000	0.000	0.000	0.000
340	A	434	LEU	0	-0.037	0.002	72.230	-0.063	-0.063	0.000	0.000	0.000	0.000
341	A	435	LEU	0	-0.042	-0.022	70.616	0.055	0.055	0.000	0.000	0.000	0.000
342	A	436	THR	0	0.043	0.009	70.165	-0.056	-0.056	0.000	0.000	0.000	0.000
343	A	437	GLU	-1	-0.922	-0.962	63.614	-5.052	-5.052	0.000	0.000	0.000	0.000
344	A	438	GLU	-1	-0.923	-0.964	66.654	-4.559	-4.559	0.000	0.000	0.000	0.000
345	A	439	PHE	0	-0.051	-0.022	68.396	0.025	0.025	0.000	0.000	0.000	0.000
346	A	440	VAL	0	0.017	-0.014	65.823	0.019	0.019	0.000	0.000	0.000	0.000
347	A	441	GLU	-1	-0.846	-0.920	62.095	-5.208	-5.208	0.000	0.000	0.000	0.000
348	A	442	LYS	1	0.893	0.951	66.039	4.367	4.367	0.000	0.000	0.000	0.000
349	A	443	MET	0	-0.101	-0.055	69.145	0.025	0.025	0.000	0.000	0.000	0.000
350	A	444	LEU	0	-0.003	-0.014	62.711	0.006	0.006	0.000	0.000	0.000	0.000
351	A	445	GLU	-1	-0.973	-0.962	65.575	-4.850	-4.850	0.000	0.000	0.000	0.000
352	A	446	ASP	-1	-0.909	-0.952	67.130	-4.443	-4.443	0.000	0.000	0.000	0.000
353	A	447	LEU	0	-0.141	-0.080	68.008	0.059	0.059	0.000	0.000	0.000	0.000
354	A	448	GLU	-1	-0.827	-0.890	64.660	-5.079	-5.079	0.000	0.000	0.000	0.000
355	A	449	ASP	-1	-0.800	-0.914	63.212	-5.071	-5.071	0.000	0.000	0.000	0.000
356	A	450	LEU	0	-0.167	-0.085	66.149	0.098	0.098	0.000	0.000	0.000	0.000
357	A	451	THR	0	0.054	0.045	62.447	0.004	0.004	0.000	0.000	0.000	0.000
358	A	452	SER	0	-0.025	-0.047	65.586	0.002	0.002	0.000	0.000	0.000	0.000
359	A	453	PRO	0	0.005	0.008	64.496	0.061	0.061	0.000	0.000	0.000	0.000
360	A	454	GLH	0	-0.057	-0.037	65.370	0.005	0.005	0.000	0.000	0.000	0.000
361	A	455	GLU	-1	-1.020	-0.998	66.952	-4.661	-4.661	0.000	0.000	0.000	0.000
362	A	456	PHE	0	0.062	0.016	69.958	0.021	0.021	0.000	0.000	0.000	0.000
363	A	457	LYS	1	0.822	0.918	72.954	4.179	4.179	0.000	0.000	0.000	0.000
364	A	458	LEU	0	0.024	0.038	73.546	0.037	0.037	0.000	0.000	0.000	0.000
365	A	459	PRO	0	-0.068	-0.043	77.137	0.039	0.039	0.000	0.000	0.000	0.000
366	A	460	LYS	1	0.900	0.961	72.571	4.473	4.473	0.000	0.000	0.000	0.000
367	A	461	GLU	-1	-0.841	-0.911	76.633	-3.957	-3.957	0.000	0.000	0.000	0.000
368	A	462	TYR	0	0.030	0.033	70.513	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	463	SER	0	-0.010	-0.020	76.555	0.061	0.061	0.000	0.000	0.000	0.000
370	A	464	TRP	0	0.002	-0.002	72.740	0.018	0.018	0.000	0.000	0.000	0.000
371	A	465	PRO	0	0.009	-0.005	78.701	0.031	0.031	0.000	0.000	0.000	0.000
372	A	466	GLU	-1	-0.863	-0.923	76.952	-4.138	-4.138	0.000	0.000	0.000	0.000
373	A	467	LYS	1	0.903	0.947	76.062	4.164	4.164	0.000	0.000	0.000	0.000
374	A	468	LYS	1	0.777	0.886	79.885	3.720	3.720	0.000	0.000	0.000	0.000
375	A	469	LEU	0	0.034	0.037	75.823	0.025	0.025	0.000	0.000	0.000	0.000
376	A	470	LYS	1	0.828	0.896	79.278	3.905	3.905	0.000	0.000	0.000	0.000
377	A	471	VAL	0	0.044	0.025	73.649	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	472	SER	0	-0.030	-0.012	77.080	0.018	0.018	0.000	0.000	0.000	0.000
379	A	473	ILE	0	0.067	0.046	72.490	0.013	0.013	0.000	0.000	0.000	0.000
380	A	474	LEU	0	-0.036	-0.034	75.830	0.050	0.050	0.000	0.000	0.000	0.000
381	A	475	PRO	0	0.027	0.003	77.048	-0.050	-0.050	0.000	0.000	0.000	0.000
382	A	476	ASP	-1	-0.750	-0.864	75.597	-4.259	-4.259	0.000	0.000	0.000	0.000
383	A	477	VAL	0	0.032	0.009	78.408	0.023	0.023	0.000	0.000	0.000	0.000
384	A	478	VAL	0	-0.012	0.015	81.470	0.054	0.054	0.000	0.000	0.000	0.000
385	A	479	PHE	0	-0.007	0.005	78.056	0.041	0.041	0.000	0.000	0.000	0.000
386	A	480	ASP	-1	-0.840	-0.901	79.931	-4.084	-4.084	0.000	0.000	0.000	0.000
387	A	481	SER	0	-0.145	-0.084	82.472	0.104	0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ARG)