FMO DATABASE

FMODB ID: KGQ33

Calculation Name: 3TXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TXV

Chain ID: A

ChEMBL ID:

UniProt ID: Q92UY3

Base Structure: X-ray

Registration Date: 2023-09-23

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	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6274466.956512
FMO2-HF: Nuclear repulsion	6126555.628434
FMO2-HF: Total energy	-147911.328078
FMO2-MP2: Total energy	-148343.957928

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:21:ARG)

Summations of interaction energy for fragment #1(A:21: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.
-171.193	-165.954	0.317	-2.563	-2.993	-0.009

Interaction energy analysis for fragmet #1(A:21:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.951 / q_NPA : 0.973

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	23	ILE	0	-0.059	-0.034	3.485	-5.086	-2.481	0.008	-1.369	-1.244	0.002
4	A	24	PRO	0	0.036	0.026	6.023	2.702	2.702	0.000	0.000	0.000	0.000
5	A	25	SER	0	-0.021	-0.056	9.361	0.206	0.206	0.000	0.000	0.000	0.000
6	A	26	ILE	0	0.034	0.017	12.392	1.225	1.225	0.000	0.000	0.000	0.000
7	A	27	CYS	0	-0.030	0.001	15.403	0.245	0.245	0.000	0.000	0.000	0.000
8	A	28	SER	0	0.037	0.007	18.702	0.910	0.910	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.008	0.003	21.224	-0.279	-0.279	0.000	0.000	0.000	0.000
10	A	30	HIS	0	0.041	0.020	23.639	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.079	0.031	23.293	-0.556	-0.556	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.002	-0.005	23.684	-0.406	-0.406	0.000	0.000	0.000	0.000
13	A	33	VAL	0	0.033	0.015	19.306	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.010	0.017	19.090	-0.800	-0.800	0.000	0.000	0.000	0.000
15	A	35	GLU	-1	-0.736	-0.851	18.783	-13.036	-13.036	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.003	-0.003	19.606	-0.476	-0.476	0.000	0.000	0.000	0.000
17	A	37	ALA	0	0.008	0.004	15.101	-0.760	-0.760	0.000	0.000	0.000	0.000
18	A	38	MET	0	-0.052	-0.022	14.775	-1.047	-1.047	0.000	0.000	0.000	0.000
19	A	39	LEU	0	0.041	0.012	15.786	-0.937	-0.937	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.725	0.845	12.509	19.045	19.045	0.000	0.000	0.000	0.000
21	A	41	ALA	0	0.062	0.032	11.257	-0.910	-0.910	0.000	0.000	0.000	0.000
22	A	42	HIS	0	-0.001	-0.001	11.870	-2.620	-2.620	0.000	0.000	0.000	0.000
23	A	43	ARG	1	0.746	0.839	13.378	17.024	17.024	0.000	0.000	0.000	0.000
24	A	44	GLU	-1	-0.864	-0.910	9.194	-25.166	-25.166	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.865	0.961	8.258	18.807	18.807	0.000	0.000	0.000	0.000
26	A	46	ALA	0	-0.030	-0.028	5.994	0.687	0.687	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.038	0.027	6.667	2.523	2.523	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.032	0.008	9.378	-0.973	-0.973	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.030	0.002	10.211	0.764	0.764	0.000	0.000	0.000	0.000
30	A	50	ILE	0	-0.003	-0.008	12.201	0.901	0.901	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.757	-0.818	14.185	-19.851	-19.851	0.000	0.000	0.000	0.000
32	A	52	ALA	0	0.012	0.024	17.812	0.561	0.561	0.000	0.000	0.000	0.000
33	A	53	THR	0	0.010	0.002	21.289	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	54	CYS	0	-0.001	0.026	23.653	0.594	0.594	0.000	0.000	0.000	0.000
35	A	55	ASN	0	0.023	-0.038	26.302	0.269	0.269	0.000	0.000	0.000	0.000
36	A	56	GLN	0	0.015	0.025	23.218	0.162	0.162	0.000	0.000	0.000	0.000
37	A	57	VAL	0	-0.008	0.005	24.607	0.251	0.251	0.000	0.000	0.000	0.000
38	A	58	ASN	0	0.042	0.012	26.939	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	59	GLN	0	0.052	0.015	29.307	-0.123	-0.123	0.000	0.000	0.000	0.000
40	A	60	ASP	-1	-0.798	-0.880	31.971	-8.672	-8.672	0.000	0.000	0.000	0.000
41	A	61	GLY	0	0.008	0.011	32.602	0.276	0.276	0.000	0.000	0.000	0.000
42	A	62	GLY	0	-0.018	0.001	30.925	-0.234	-0.234	0.000	0.000	0.000	0.000
43	A	63	TYR	0	-0.041	-0.023	27.211	0.249	0.249	0.000	0.000	0.000	0.000
44	A	64	THR	0	-0.035	-0.041	28.495	0.067	0.067	0.000	0.000	0.000	0.000
45	A	65	GLY	0	-0.004	0.016	31.832	0.124	0.124	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.065	-0.027	27.998	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	67	THR	0	0.003	-0.024	29.612	-0.220	-0.220	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.002	-0.018	24.744	-0.148	-0.148	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.793	-0.869	25.064	-12.143	-12.143	0.000	0.000	0.000	0.000
50	A	70	ASP	-1	-0.786	-0.858	26.937	-10.297	-10.297	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.011	-0.006	20.324	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.020	0.001	21.797	-0.640	-0.640	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.737	0.862	23.291	10.424	10.424	0.000	0.000	0.000	0.000
54	A	74	PHE	0	-0.038	-0.022	24.500	0.066	0.066	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.035	0.012	19.407	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.011	-0.006	21.964	-0.389	-0.389	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.000	0.002	22.976	0.014	0.014	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.091	-0.044	22.228	0.282	0.282	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.029	0.011	19.849	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	80	ASP	-1	-0.791	-0.861	21.570	-12.860	-12.860	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.796	0.899	24.269	11.996	11.996	0.000	0.000	0.000	0.000
62	A	82	ILE	0	-0.072	-0.037	20.358	0.277	0.277	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.929	-0.956	21.756	-12.982	-12.982	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.062	-0.051	13.641	-1.023	-1.023	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.006	0.004	14.742	0.392	0.392	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.912	0.922	15.694	12.345	12.345	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.895	-0.947	13.774	-18.030	-18.030	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.798	0.892	10.918	22.526	22.526	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.041	-0.006	12.140	-1.249	-1.249	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.014	-0.003	8.909	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	91	LEU	0	0.031	0.021	13.470	0.191	0.191	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.024	-0.015	15.899	-0.237	-0.237	0.000	0.000	0.000	0.000
73	A	93	GLY	0	0.005	0.002	16.476	0.930	0.930	0.000	0.000	0.000	0.000
74	A	94	ASP	-1	-0.832	-0.934	18.924	-15.668	-15.668	0.000	0.000	0.000	0.000
75	A	95	HIS	1	0.777	0.867	20.328	13.897	13.897	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.004	0.017	21.437	0.629	0.629	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.070	0.023	24.410	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	98	PRO	0	0.040	0.000	27.673	0.098	0.098	0.000	0.000	0.000	0.000
79	A	99	ASN	0	0.020	0.012	28.942	0.469	0.469	0.000	0.000	0.000	0.000
80	A	100	PRO	0	-0.013	-0.004	29.535	0.246	0.246	0.000	0.000	0.000	0.000
81	A	101	TRP	0	-0.021	-0.028	30.728	0.177	0.177	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.929	0.977	31.592	9.810	9.810	0.000	0.000	0.000	0.000
83	A	103	HIS	0	-0.035	-0.017	35.697	0.061	0.061	0.000	0.000	0.000	0.000
84	A	104	LEU	0	-0.036	-0.006	38.348	0.237	0.237	0.000	0.000	0.000	0.000
85	A	105	PRO	0	0.063	0.027	39.321	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.037	0.009	37.139	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.939	-0.965	36.944	-8.238	-8.238	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.900	-0.951	37.950	-7.762	-7.762	0.000	0.000	0.000	0.000
89	A	109	ALA	0	-0.027	-0.027	35.201	-0.200	-0.200	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.014	-0.016	30.562	-0.393	-0.393	0.000	0.000	0.000	0.000
91	A	111	ALA	0	0.041	0.037	33.019	-0.264	-0.264	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.784	0.878	33.886	8.536	8.536	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.018	0.006	29.359	-0.309	-0.309	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.814	-0.901	29.122	-9.850	-9.850	0.000	0.000	0.000	0.000
95	A	115	ALA	0	-0.016	-0.008	30.103	-0.229	-0.229	0.000	0.000	0.000	0.000
96	A	116	MET	0	-0.076	-0.017	27.087	-0.358	-0.358	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.018	0.012	23.626	-0.419	-0.419	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.018	-0.007	25.200	-0.425	-0.425	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.042	-0.010	26.513	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.006	-0.031	21.516	-0.357	-0.357	0.000	0.000	0.000	0.000
101	A	121	ALA	0	0.038	0.034	21.841	-0.409	-0.409	0.000	0.000	0.000	0.000
102	A	122	LYS	1	0.874	0.933	22.477	10.312	10.312	0.000	0.000	0.000	0.000
103	A	123	ALA	0	-0.021	-0.007	23.689	0.275	0.275	0.000	0.000	0.000	0.000
104	A	124	GLY	0	-0.024	-0.003	20.050	-0.234	-0.234	0.000	0.000	0.000	0.000
105	A	125	PHE	0	-0.060	-0.026	17.996	-0.986	-0.986	0.000	0.000	0.000	0.000
106	A	126	THR	0	0.025	0.008	13.098	0.335	0.335	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.737	0.844	11.776	19.953	19.953	0.000	0.000	0.000	0.000
108	A	128	LEU	0	0.026	0.009	15.115	0.937	0.937	0.000	0.000	0.000	0.000
109	A	129	HIS	0	-0.012	0.006	17.922	-0.485	-0.485	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.053	-0.023	19.107	0.762	0.762	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.772	-0.844	22.309	-12.065	-12.065	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.019	-0.048	24.267	0.234	0.234	0.000	0.000	0.000	0.000
113	A	133	SER	0	-0.031	-0.031	26.496	0.471	0.471	0.000	0.000	0.000	0.000
114	A	134	MET	0	-0.061	-0.015	27.239	0.368	0.368	0.000	0.000	0.000	0.000
115	A	135	GLY	0	-0.006	-0.005	31.312	0.031	0.031	0.000	0.000	0.000	0.000
116	A	136	CYS	0	-0.116	-0.049	34.436	-0.143	-0.143	0.000	0.000	0.000	0.000
117	A	137	ALA	0	-0.055	0.031	36.923	0.154	0.154	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.019	-0.031	40.358	0.061	0.061	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.754	-0.869	36.754	-8.398	-8.398	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.012	-0.017	37.041	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	141	THR	0	0.034	-0.004	33.752	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.007	0.023	31.425	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	143	LEU	0	-0.005	-0.001	31.897	0.304	0.304	0.000	0.000	0.000	0.000
124	A	144	PRO	0	-0.013	-0.001	31.691	-0.198	-0.198	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.850	-0.935	28.194	-10.482	-10.482	0.000	0.000	0.000	0.000
126	A	146	ALA	0	0.011	-0.005	29.540	-0.244	-0.244	0.000	0.000	0.000	0.000
127	A	147	THR	0	-0.012	-0.005	31.366	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.048	0.031	26.704	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.025	0.033	26.795	-0.280	-0.280	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.026	0.003	27.777	-0.235	-0.235	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.788	0.868	30.010	9.110	9.110	0.000	0.000	0.000	0.000
132	A	152	ALA	0	0.006	0.012	24.285	-0.142	-0.142	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.020	-0.003	25.694	-0.332	-0.332	0.000	0.000	0.000	0.000
134	A	154	ARG	1	0.857	0.923	26.996	9.085	9.085	0.000	0.000	0.000	0.000
135	A	155	LEU	0	0.009	-0.004	25.884	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.041	0.019	23.279	-0.265	-0.265	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.018	-0.007	24.407	-0.279	-0.279	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.017	0.000	26.980	0.229	0.229	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.022	-0.012	22.612	0.024	0.024	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.841	-0.929	20.948	-14.707	-14.707	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.920	-0.938	24.174	-10.240	-10.240	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.062	-0.029	25.950	0.193	0.193	0.000	0.000	0.000	0.000
143	A	163	VAL	0	-0.040	-0.037	21.071	-0.243	-0.243	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.020	0.037	20.901	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.056	0.035	21.827	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	166	ARG	1	0.826	0.909	20.164	14.083	14.083	0.000	0.000	0.000	0.000
147	A	167	GLY	0	0.039	0.035	19.511	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	168	GLY	0	0.003	-0.003	15.770	-0.916	-0.916	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.009	-0.004	14.920	0.762	0.762	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.055	-0.027	12.875	0.800	0.800	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.054	0.025	14.448	-1.137	-1.137	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.008	0.013	11.210	-0.158	-0.158	0.000	0.000	0.000	0.000
153	A	173	TYR	0	-0.054	-0.061	14.556	0.917	0.917	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.030	-0.006	13.650	-0.855	-0.855	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.049	0.022	16.521	1.007	1.007	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.054	0.032	18.677	-0.498	-0.498	0.000	0.000	0.000	0.000
157	A	177	THR	0	-0.046	-0.044	21.220	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	178	GLU	-1	-0.808	-0.879	21.371	-13.115	-13.115	0.000	0.000	0.000	0.000
159	A	192	LEU	0	-0.081	-0.066	26.886	0.166	0.166	0.000	0.000	0.000	0.000
160	A	193	GLU	-1	-0.935	-0.969	24.329	-12.092	-12.092	0.000	0.000	0.000	0.000
161	A	194	VAL	0	-0.036	-0.027	20.636	-0.371	-0.371	0.000	0.000	0.000	0.000
162	A	195	THR	0	0.015	0.021	20.566	0.218	0.218	0.000	0.000	0.000	0.000
163	A	196	ALA	0	-0.014	-0.001	22.165	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	197	PRO	0	0.001	-0.009	21.238	-0.276	-0.276	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.858	-0.948	22.349	-11.241	-11.241	0.000	0.000	0.000	0.000
166	A	199	ALA	0	0.038	0.001	24.542	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.038	0.046	19.108	-0.121	-0.121	0.000	0.000	0.000	0.000
168	A	201	ILE	0	0.017	-0.003	20.023	-0.263	-0.263	0.000	0.000	0.000	0.000
169	A	202	GLU	-1	-0.812	-0.867	21.840	-10.517	-10.517	0.000	0.000	0.000	0.000
170	A	203	THR	0	-0.014	-0.001	21.816	0.268	0.268	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.028	0.005	18.404	0.123	0.123	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.794	0.869	21.575	10.582	10.582	0.000	0.000	0.000	0.000
173	A	206	VAL	0	-0.020	-0.021	24.671	0.141	0.141	0.000	0.000	0.000	0.000
174	A	207	HIS	0	-0.016	-0.030	22.709	0.209	0.209	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.832	0.910	22.732	12.656	12.656	0.000	0.000	0.000	0.000
176	A	209	ALA	0	-0.007	-0.004	24.311	0.182	0.182	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.021	0.004	27.584	0.236	0.236	0.000	0.000	0.000	0.000
178	A	211	PHE	0	0.003	-0.014	22.103	0.022	0.022	0.000	0.000	0.000	0.000
179	A	212	GLU	-1	-0.856	-0.904	26.227	-11.618	-11.618	0.000	0.000	0.000	0.000
180	A	213	GLU	-1	-0.994	-0.963	28.415	-8.895	-8.895	0.000	0.000	0.000	0.000
181	A	214	ALA	0	-0.028	-0.027	28.549	0.253	0.253	0.000	0.000	0.000	0.000
182	A	215	GLY	0	-0.036	-0.009	29.183	0.138	0.138	0.000	0.000	0.000	0.000
183	A	216	ALA	0	0.011	0.006	25.204	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	217	ALA	0	-0.008	-0.008	23.833	-0.612	-0.612	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.006	-0.004	21.788	-0.513	-0.513	0.000	0.000	0.000	0.000
186	A	219	ALA	0	0.052	0.029	19.932	-0.746	-0.746	0.000	0.000	0.000	0.000
187	A	220	PHE	0	0.013	-0.005	18.924	-0.853	-0.853	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.059	-0.023	17.639	-0.708	-0.708	0.000	0.000	0.000	0.000
189	A	222	ARG	1	0.759	0.865	14.699	15.557	15.557	0.000	0.000	0.000	0.000
190	A	223	VAL	0	-0.016	-0.003	15.143	-0.596	-0.596	0.000	0.000	0.000	0.000
191	A	224	VAL	0	0.010	0.005	10.444	-0.355	-0.355	0.000	0.000	0.000	0.000
192	A	225	GLY	0	0.035	0.006	11.076	-1.821	-1.821	0.000	0.000	0.000	0.000
193	A	226	ALA	0	-0.017	-0.005	13.218	1.163	1.163	0.000	0.000	0.000	0.000
194	A	227	VAL	0	-0.032	-0.013	15.324	-0.870	-0.870	0.000	0.000	0.000	0.000
195	A	228	VAL	0	-0.019	-0.003	15.975	0.837	0.837	0.000	0.000	0.000	0.000
196	A	229	GLN	0	0.034	0.024	18.084	-1.140	-1.140	0.000	0.000	0.000	0.000
197	A	230	PRO	0	-0.002	-0.007	15.657	0.503	0.503	0.000	0.000	0.000	0.000
198	A	231	GLY	0	-0.011	0.001	17.946	0.219	0.219	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.061	-0.026	17.083	-0.167	-0.167	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.831	-0.910	20.263	-10.828	-10.828	0.000	0.000	0.000	0.000
201	A	234	PHE	0	-0.016	-0.026	21.343	-0.174	-0.174	0.000	0.000	0.000	0.000
202	A	235	GLY	0	0.028	0.022	24.644	0.152	0.152	0.000	0.000	0.000	0.000
203	A	236	ASN	0	-0.002	-0.008	27.894	-0.368	-0.368	0.000	0.000	0.000	0.000
204	A	237	GLU	-1	-0.811	-0.904	29.647	-8.657	-8.657	0.000	0.000	0.000	0.000
205	A	238	ASN	0	-0.046	-0.021	27.943	0.147	0.147	0.000	0.000	0.000	0.000
206	A	239	VAL	0	0.043	0.031	21.288	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	240	ILE	0	-0.062	-0.014	22.970	0.324	0.324	0.000	0.000	0.000	0.000
208	A	241	ALA	0	0.026	0.014	19.808	-0.445	-0.445	0.000	0.000	0.000	0.000
209	A	242	TYR	0	-0.029	-0.057	13.544	0.534	0.534	0.000	0.000	0.000	0.000
210	A	243	ASP	-1	-0.857	-0.921	17.896	-11.983	-11.983	0.000	0.000	0.000	0.000
211	A	244	ARG	1	0.890	0.931	13.364	16.290	16.290	0.000	0.000	0.000	0.000
212	A	245	ALA	0	-0.018	0.000	17.003	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	246	ARG	1	0.833	0.906	20.181	12.059	12.059	0.000	0.000	0.000	0.000
214	A	247	ALA	0	-0.014	0.005	17.031	0.306	0.306	0.000	0.000	0.000	0.000
215	A	248	GLU	-1	-0.837	-0.903	16.509	-14.916	-14.916	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.899	0.940	17.722	11.739	11.739	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.014	-0.006	16.676	-0.085	-0.085	0.000	0.000	0.000	0.000
218	A	251	SER	0	0.015	0.017	12.520	-0.228	-0.228	0.000	0.000	0.000	0.000
219	A	252	ALA	0	0.050	0.023	14.383	-0.792	-0.792	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.095	-0.057	16.634	-0.184	-0.184	0.000	0.000	0.000	0.000
221	A	254	LEU	0	-0.004	0.003	10.385	0.158	0.158	0.000	0.000	0.000	0.000
222	A	255	GLY	0	-0.010	0.007	13.842	-0.896	-0.896	0.000	0.000	0.000	0.000
223	A	256	GLN	0	-0.083	-0.048	15.772	0.193	0.193	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.039	-0.014	14.892	0.498	0.498	0.000	0.000	0.000	0.000
225	A	258	HIS	0	0.002	0.010	13.791	-1.759	-1.759	0.000	0.000	0.000	0.000
226	A	259	GLY	0	-0.028	-0.016	10.768	0.392	0.392	0.000	0.000	0.000	0.000
227	A	260	MET	0	-0.040	-0.014	11.476	0.670	0.670	0.000	0.000	0.000	0.000
228	A	261	VAL	0	-0.026	-0.006	6.494	-1.295	-1.295	0.000	0.000	0.000	0.000
229	A	262	PHE	0	0.021	0.003	9.976	1.828	1.828	0.000	0.000	0.000	0.000
230	A	263	GLU	-1	-0.735	-0.840	11.020	-21.375	-21.375	0.000	0.000	0.000	0.000
231	A	264	ALA	0	0.041	0.010	13.064	1.431	1.431	0.000	0.000	0.000	0.000
232	A	265	HIS	1	0.763	0.856	14.802	15.440	15.440	0.000	0.000	0.000	0.000
233	A	266	SER	0	0.023	0.011	17.554	0.193	0.193	0.000	0.000	0.000	0.000
234	A	267	THR	0	0.024	0.019	13.155	0.092	0.092	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.762	-0.891	16.200	-15.046	-15.046	0.000	0.000	0.000	0.000
236	A	269	TYR	0	-0.048	-0.050	18.434	0.337	0.337	0.000	0.000	0.000	0.000
237	A	270	GLN	0	0.006	0.001	15.777	0.326	0.326	0.000	0.000	0.000	0.000
238	A	271	THR	0	0.020	0.001	16.831	-0.349	-0.349	0.000	0.000	0.000	0.000
239	A	272	PRO	0	0.049	0.017	13.577	-0.495	-0.495	0.000	0.000	0.000	0.000
240	A	273	ASP	-1	-0.943	-0.956	12.465	-16.683	-16.683	0.000	0.000	0.000	0.000
241	A	274	ALA	0	0.030	0.017	12.777	-0.921	-0.921	0.000	0.000	0.000	0.000
242	A	275	LEU	0	-0.024	-0.017	10.971	-0.910	-0.910	0.000	0.000	0.000	0.000
243	A	276	ARG	1	0.904	0.963	4.148	26.806	26.864	-0.001	-0.004	-0.053	0.000
244	A	277	GLU	-1	-0.896	-0.958	8.197	-18.251	-18.251	0.000	0.000	0.000	0.000
245	A	278	LEU	0	-0.028	-0.004	10.048	-0.634	-0.634	0.000	0.000	0.000	0.000
246	A	279	VAL	0	-0.011	0.000	4.115	-1.056	-0.911	0.000	-0.031	-0.114	0.000
247	A	280	ALA	0	-0.048	-0.022	6.038	-1.862	-1.862	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.804	-0.853	6.886	-18.978	-18.978	0.000	0.000	0.000	0.000
249	A	282	GLY	0	0.041	0.014	7.988	1.260	1.260	0.000	0.000	0.000	0.000
250	A	283	PHE	0	-0.035	-0.014	8.953	0.424	0.424	0.000	0.000	0.000	0.000
251	A	284	ALA	0	0.006	0.003	5.742	-0.825	-0.825	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.041	-0.014	7.059	-3.036	-3.036	0.000	0.000	0.000	0.000
253	A	286	LEU	0	0.026	0.026	8.527	2.426	2.426	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.735	0.827	11.400	17.695	17.695	0.000	0.000	0.000	0.000
255	A	288	VAL	0	-0.055	0.000	13.854	0.835	0.835	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.009	-0.018	16.311	-0.257	-0.257	0.000	0.000	0.000	0.000
257	A	290	PRO	0	-0.005	-0.002	19.643	0.260	0.260	0.000	0.000	0.000	0.000
258	A	291	GLY	0	0.059	0.025	19.847	0.427	0.427	0.000	0.000	0.000	0.000
259	A	292	LEU	0	-0.051	-0.025	16.416	0.111	0.111	0.000	0.000	0.000	0.000
260	A	293	THR	0	-0.051	-0.060	20.526	0.088	0.088	0.000	0.000	0.000	0.000
261	A	294	PHE	0	-0.016	0.019	23.648	0.473	0.473	0.000	0.000	0.000	0.000
262	A	295	ALA	0	0.051	0.015	22.334	0.391	0.391	0.000	0.000	0.000	0.000
263	A	296	LEU	0	-0.045	-0.008	24.234	0.360	0.360	0.000	0.000	0.000	0.000
264	A	297	ARG	1	0.867	0.942	25.832	10.431	10.431	0.000	0.000	0.000	0.000
265	A	298	GLU	-1	-0.857	-0.917	27.138	-10.040	-10.040	0.000	0.000	0.000	0.000
266	A	299	ALA	0	0.019	0.010	27.106	0.324	0.324	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.014	-0.008	29.139	0.342	0.342	0.000	0.000	0.000	0.000
268	A	301	TYR	0	0.030	-0.018	31.688	0.302	0.302	0.000	0.000	0.000	0.000
269	A	302	GLY	0	0.029	0.026	32.373	0.305	0.305	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.034	-0.028	30.997	0.271	0.271	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.701	-0.845	34.717	-7.638	-7.638	0.000	0.000	0.000	0.000
272	A	305	GLN	0	-0.059	-0.049	35.391	0.367	0.367	0.000	0.000	0.000	0.000
273	A	306	ILE	0	-0.032	-0.016	34.717	0.196	0.196	0.000	0.000	0.000	0.000
274	A	307	ALA	0	0.026	0.011	38.759	0.198	0.198	0.000	0.000	0.000	0.000
275	A	308	ALA	0	-0.036	-0.011	40.591	0.188	0.188	0.000	0.000	0.000	0.000
276	A	309	PHE	0	-0.050	-0.016	42.083	0.213	0.213	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.004	-0.013	40.376	0.135	0.135	0.000	0.000	0.000	0.000
278	A	311	PHE	0	-0.058	-0.034	41.810	0.172	0.172	0.000	0.000	0.000	0.000
279	A	312	PRO	0	0.012	0.017	45.849	0.015	0.015	0.000	0.000	0.000	0.000
280	A	313	ALA	0	-0.041	-0.022	47.410	0.051	0.051	0.000	0.000	0.000	0.000
281	A	314	ALA	0	-0.065	-0.026	45.969	0.058	0.058	0.000	0.000	0.000	0.000
282	A	315	ARG	1	0.878	0.920	40.065	7.419	7.419	0.000	0.000	0.000	0.000
283	A	316	GLU	-1	-0.915	-0.931	46.554	-6.263	-6.263	0.000	0.000	0.000	0.000
284	A	317	ARG	1	0.770	0.874	45.142	6.855	6.855	0.000	0.000	0.000	0.000
285	A	318	THR	0	0.001	-0.012	40.703	-0.122	-0.122	0.000	0.000	0.000	0.000
286	A	319	LEU	0	-0.026	-0.013	34.491	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	320	ALA	0	0.045	0.007	37.766	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	321	GLU	-1	-0.795	-0.870	38.824	-6.686	-6.686	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.030	-0.016	40.370	0.086	0.086	0.000	0.000	0.000	0.000
290	A	323	THR	0	-0.007	-0.020	35.357	0.065	0.065	0.000	0.000	0.000	0.000
291	A	324	GLU	-1	-0.779	-0.872	38.499	-7.490	-7.490	0.000	0.000	0.000	0.000
292	A	325	ALA	0	-0.071	-0.041	40.441	0.082	0.082	0.000	0.000	0.000	0.000
293	A	326	VAL	0	0.064	0.025	38.643	0.080	0.080	0.000	0.000	0.000	0.000
294	A	327	MET	0	-0.006	0.022	34.659	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	328	ARG	1	0.871	0.952	39.341	6.827	6.827	0.000	0.000	0.000	0.000
296	A	329	GLU	-1	-0.842	-0.890	42.765	-6.808	-6.808	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.863	-0.910	40.332	-7.580	-7.580	0.000	0.000	0.000	0.000
298	A	331	PRO	0	0.060	0.039	39.329	-0.268	-0.268	0.000	0.000	0.000	0.000
299	A	332	ALA	0	-0.011	0.011	38.411	-0.172	-0.172	0.000	0.000	0.000	0.000
300	A	333	ASN	0	0.015	0.004	33.517	-0.204	-0.204	0.000	0.000	0.000	0.000
301	A	334	TRP	0	0.008	-0.016	33.664	-0.328	-0.328	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.017	0.020	35.593	0.001	0.001	0.000	0.000	0.000	0.000
303	A	336	LYS	1	0.911	0.948	33.652	8.973	8.973	0.000	0.000	0.000	0.000
304	A	337	TYR	0	-0.036	-0.014	30.267	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	338	TYR	0	0.038	0.034	31.939	-0.154	-0.154	0.000	0.000	0.000	0.000
306	A	339	HIS	0	0.014	0.001	36.723	0.360	0.360	0.000	0.000	0.000	0.000
307	A	340	GLY	0	0.046	0.024	39.732	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	341	SER	0	-0.002	-0.001	42.617	0.043	0.043	0.000	0.000	0.000	0.000
309	A	342	ALA	0	0.060	0.014	43.188	-0.137	-0.137	0.000	0.000	0.000	0.000
310	A	343	GLU	-1	-0.823	-0.890	43.376	-6.807	-6.807	0.000	0.000	0.000	0.000
311	A	344	GLU	-1	-0.855	-0.913	37.537	-8.005	-8.005	0.000	0.000	0.000	0.000
312	A	345	GLN	0	-0.059	-0.044	38.794	-0.214	-0.214	0.000	0.000	0.000	0.000
313	A	346	ARG	1	0.798	0.872	38.638	6.856	6.856	0.000	0.000	0.000	0.000
314	A	347	LEU	0	0.003	0.020	35.757	-0.159	-0.159	0.000	0.000	0.000	0.000
315	A	348	GLN	0	-0.013	-0.053	33.827	-0.493	-0.493	0.000	0.000	0.000	0.000
316	A	349	ARG	1	0.786	0.888	33.863	7.293	7.293	0.000	0.000	0.000	0.000
317	A	350	HIS	0	-0.052	-0.010	34.000	-0.392	-0.392	0.000	0.000	0.000	0.000
318	A	351	PHE	0	-0.023	-0.030	31.699	-0.227	-0.227	0.000	0.000	0.000	0.000
319	A	352	SER	0	-0.007	0.025	30.386	-0.370	-0.370	0.000	0.000	0.000	0.000
320	A	353	TYR	0	0.027	0.003	25.381	-0.087	-0.087	0.000	0.000	0.000	0.000
321	A	354	SER	0	-0.025	0.009	25.758	-0.424	-0.424	0.000	0.000	0.000	0.000
322	A	355	ASP	-1	-0.783	-0.869	25.807	-11.509	-11.509	0.000	0.000	0.000	0.000
323	A	356	ARG	1	0.867	0.924	28.258	9.845	9.845	0.000	0.000	0.000	0.000
324	A	357	ILE	0	0.045	0.013	30.219	0.038	0.038	0.000	0.000	0.000	0.000
325	A	358	ARG	1	0.835	0.912	25.315	11.605	11.605	0.000	0.000	0.000	0.000
326	A	359	TYR	0	-0.077	-0.047	26.814	-0.158	-0.158	0.000	0.000	0.000	0.000
327	A	360	TYR	0	-0.075	-0.072	31.170	0.110	0.110	0.000	0.000	0.000	0.000
328	A	361	TRP	0	0.033	0.014	28.734	0.225	0.225	0.000	0.000	0.000	0.000
329	A	362	PRO	0	-0.001	0.002	30.847	0.061	0.061	0.000	0.000	0.000	0.000
330	A	363	HIS	0	-0.043	-0.006	33.567	0.121	0.121	0.000	0.000	0.000	0.000
331	A	364	PRO	0	0.059	0.015	37.081	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	365	LYS	1	0.792	0.868	39.414	7.061	7.061	0.000	0.000	0.000	0.000
333	A	366	ALA	0	0.002	0.000	36.366	0.082	0.082	0.000	0.000	0.000	0.000
334	A	367	ALA	0	0.004	-0.003	35.201	-0.113	-0.113	0.000	0.000	0.000	0.000
335	A	368	ALA	0	0.013	0.015	36.136	-0.054	-0.054	0.000	0.000	0.000	0.000
336	A	369	ALA	0	0.044	0.025	38.655	0.081	0.081	0.000	0.000	0.000	0.000
337	A	370	VAL	0	-0.027	-0.017	32.613	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	371	ASP	-1	-0.884	-0.938	35.179	-8.941	-8.941	0.000	0.000	0.000	0.000
339	A	372	GLU	-1	-0.938	-0.947	37.285	-7.159	-7.159	0.000	0.000	0.000	0.000
340	A	373	LEU	0	-0.068	-0.025	35.561	0.063	0.063	0.000	0.000	0.000	0.000
341	A	374	MET	0	-0.067	-0.057	31.287	-0.089	-0.089	0.000	0.000	0.000	0.000
342	A	375	SER	0	-0.054	-0.034	35.892	0.010	0.010	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.010	0.005	38.745	0.129	0.129	0.000	0.000	0.000	0.000
344	A	377	LEU	0	-0.052	-0.046	36.062	0.080	0.080	0.000	0.000	0.000	0.000
345	A	378	ASP	-1	-0.920	-0.952	36.608	-8.782	-8.782	0.000	0.000	0.000	0.000
346	A	379	GLY	0	-0.037	-0.005	36.960	0.239	0.239	0.000	0.000	0.000	0.000
347	A	380	VAL	0	-0.063	-0.027	38.600	0.102	0.102	0.000	0.000	0.000	0.000
348	A	381	ALA	0	-0.006	0.000	36.725	-0.248	-0.248	0.000	0.000	0.000	0.000
349	A	382	ILE	0	-0.010	-0.009	34.093	0.213	0.213	0.000	0.000	0.000	0.000
350	A	383	PRO	0	0.040	0.011	36.210	-0.157	-0.157	0.000	0.000	0.000	0.000
351	A	384	GLU	-1	-0.789	-0.917	34.465	-8.765	-8.765	0.000	0.000	0.000	0.000
352	A	385	THR	0	-0.007	-0.006	34.994	-0.171	-0.171	0.000	0.000	0.000	0.000
353	A	386	LEU	0	0.016	0.011	37.411	0.043	0.043	0.000	0.000	0.000	0.000
354	A	387	ILE	0	0.026	0.020	31.031	-0.095	-0.095	0.000	0.000	0.000	0.000
355	A	388	SER	0	-0.061	-0.049	32.532	-0.222	-0.222	0.000	0.000	0.000	0.000
356	A	389	GLN	0	-0.069	-0.011	33.545	0.095	0.095	0.000	0.000	0.000	0.000
357	A	390	PHE	0	-0.002	-0.006	34.225	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	391	LEU	0	-0.040	-0.009	29.606	-0.194	-0.194	0.000	0.000	0.000	0.000
359	A	392	ALA	0	0.075	0.045	29.463	-0.253	-0.253	0.000	0.000	0.000	0.000
360	A	393	GLY	0	0.012	0.011	25.632	-0.115	-0.115	0.000	0.000	0.000	0.000
361	A	394	SER	0	-0.017	-0.021	24.766	-0.633	-0.633	0.000	0.000	0.000	0.000
362	A	395	TYR	0	0.001	0.018	26.675	0.041	0.041	0.000	0.000	0.000	0.000
363	A	396	ALA	0	0.042	0.014	25.610	0.073	0.073	0.000	0.000	0.000	0.000
364	A	397	ARG	1	0.884	0.928	21.108	13.004	13.004	0.000	0.000	0.000	0.000
365	A	398	VAL	0	-0.012	-0.004	25.629	0.013	0.013	0.000	0.000	0.000	0.000
366	A	399	ARG	1	0.816	0.916	29.049	9.097	9.097	0.000	0.000	0.000	0.000
367	A	400	ASN	0	-0.097	-0.054	24.465	0.583	0.583	0.000	0.000	0.000	0.000
368	A	401	GLY	0	-0.008	0.003	27.607	-0.161	-0.161	0.000	0.000	0.000	0.000
369	A	402	GLU	-1	-0.915	-0.943	21.726	-13.138	-13.138	0.000	0.000	0.000	0.000
370	A	403	VAL	0	-0.033	-0.013	24.073	-0.258	-0.258	0.000	0.000	0.000	0.000
371	A	404	ALA	0	0.031	0.012	26.431	0.376	0.376	0.000	0.000	0.000	0.000
372	A	405	PRO	0	-0.006	-0.004	29.772	-0.155	-0.155	0.000	0.000	0.000	0.000
373	A	406	GLN	0	0.046	0.010	31.279	0.485	0.485	0.000	0.000	0.000	0.000
374	A	407	ALA	0	0.088	0.034	31.061	-0.315	-0.315	0.000	0.000	0.000	0.000
375	A	408	LYS	1	0.904	0.941	26.169	11.376	11.376	0.000	0.000	0.000	0.000
376	A	409	PRO	0	-0.013	-0.012	26.807	-0.409	-0.409	0.000	0.000	0.000	0.000
377	A	410	LEU	0	0.021	0.014	26.125	-0.403	-0.403	0.000	0.000	0.000	0.000
378	A	411	ALA	0	0.006	0.009	26.604	-0.205	-0.205	0.000	0.000	0.000	0.000
379	A	412	LEU	0	-0.011	-0.018	22.753	-0.321	-0.321	0.000	0.000	0.000	0.000
380	A	413	ALA	0	-0.018	0.012	21.854	-0.627	-0.627	0.000	0.000	0.000	0.000
381	A	414	ALA	0	0.026	0.024	21.942	-0.363	-0.363	0.000	0.000	0.000	0.000
382	A	415	VAL	0	0.019	0.001	19.044	-0.385	-0.385	0.000	0.000	0.000	0.000
383	A	416	ASP	-1	-0.750	-0.851	17.096	-17.366	-17.366	0.000	0.000	0.000	0.000
384	A	417	ALA	0	-0.025	-0.004	16.841	-0.745	-0.745	0.000	0.000	0.000	0.000
385	A	418	VAL	0	0.017	0.021	16.388	-0.376	-0.376	0.000	0.000	0.000	0.000
386	A	419	LEU	0	-0.008	-0.008	14.021	-0.917	-0.917	0.000	0.000	0.000	0.000
387	A	420	GLN	0	0.002	0.001	12.368	-1.404	-1.404	0.000	0.000	0.000	0.000
388	A	421	ASP	-1	-0.848	-0.930	11.563	-18.028	-18.028	0.000	0.000	0.000	0.000
389	A	422	TYR	0	-0.027	-0.025	10.034	-0.919	-0.919	0.000	0.000	0.000	0.000
390	A	423	PHE	0	0.013	-0.007	7.479	-2.192	-2.192	0.000	0.000	0.000	0.000
391	A	424	ALA	0	-0.008	0.062	6.728	-2.963	-2.963	0.000	0.000	0.000	0.000
392	A	425	ALA	0	-0.040	-0.018	6.925	-0.629	-0.629	0.000	0.000	0.000	0.000
393	A	426	CYS	0	-0.150	-0.109	2.934	-10.164	-7.733	0.310	-1.159	-1.582	-0.011

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ARG)