FMO DATABASE

FMODB ID: QV4LY

Calculation Name: 1VCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VCM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIA8

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	OptH
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	539
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11128462.799605
FMO2-HF: Nuclear repulsion	10921172.937698
FMO2-HF: Total energy	-207289.861907
FMO2-MP2: Total energy	-207906.614663

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:10:ARG)

Summations of interaction energy for fragment #1(A:10: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.
-115.181	-111.964	9.236	-5.771	-6.68	-0.06

Interaction energy analysis for fragmet #1(A:10: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 : 0.943

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	12	ARG	1	0.863	0.939	3.804	23.540	24.850	-0.006	-0.572	-0.732	0.000
4	A	13	LYS	1	0.818	0.894	4.876	42.199	42.199	0.000	0.000	0.000	0.000
5	A	14	TYR	0	0.018	-0.001	8.271	1.046	1.046	0.000	0.000	0.000	0.000
6	A	15	VAL	0	0.005	0.005	12.060	0.683	0.683	0.000	0.000	0.000	0.000
7	A	16	PHE	0	0.023	0.013	14.588	0.498	0.498	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.002	0.001	18.099	0.344	0.344	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.039	0.033	21.028	0.619	0.619	0.000	0.000	0.000	0.000
10	A	19	GLY	0	0.027	0.004	24.664	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.041	0.014	27.974	0.125	0.125	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.070	-0.028	31.240	0.047	0.047	0.000	0.000	0.000	0.000
13	A	22	VAL	0	0.015	0.002	33.877	0.302	0.302	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.061	0.042	32.284	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.017	-0.020	32.375	0.151	0.151	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.015	0.008	30.049	0.126	0.126	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.018	0.004	28.919	-0.181	-0.181	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.853	0.930	24.358	11.760	11.760	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.141	0.093	23.849	-0.543	-0.543	0.000	0.000	0.000	0.000
20	A	29	ILE	0	0.020	0.004	23.257	-0.605	-0.605	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.021	0.011	21.710	-0.447	-0.447	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.010	-0.014	18.596	-0.839	-0.839	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.003	-0.009	18.424	-1.052	-1.052	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.037	-0.037	18.998	-0.538	-0.538	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.003	0.008	15.246	-0.425	-0.425	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.047	0.000	14.511	-1.444	-1.444	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.002	-0.006	14.236	-1.312	-1.312	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.051	-0.021	15.224	-0.722	-0.722	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.000	0.004	10.709	-1.009	-1.009	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.912	0.945	10.416	19.817	19.817	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.070	-0.016	11.796	-0.680	-0.680	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.733	0.820	9.828	23.969	23.969	0.000	0.000	0.000	0.000
33	A	42	GLY	0	-0.013	0.000	8.540	-2.259	-2.259	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.005	0.016	4.600	0.442	0.582	-0.001	-0.006	-0.133	0.000
35	A	44	ARG	1	0.806	0.893	5.942	33.083	33.083	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.019	-0.004	7.661	-2.098	-2.098	0.000	0.000	0.000	0.000
37	A	46	THR	0	0.019	-0.027	10.372	1.744	1.744	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.017	0.015	13.390	-0.699	-0.699	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.016	0.004	15.956	0.538	0.538	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.834	0.922	18.828	11.772	11.772	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.006	0.000	21.790	0.270	0.270	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.793	-0.920	24.368	-11.162	-11.162	0.000	0.000	0.000	0.000
43	A	52	PRO	0	-0.020	-0.014	28.066	0.107	0.107	0.000	0.000	0.000	0.000
44	A	53	TYR	0	0.067	0.081	30.271	0.303	0.303	0.000	0.000	0.000	0.000
45	A	54	VAL	0	0.034	-0.017	32.243	-0.232	-0.232	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.013	0.014	33.770	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.032	0.013	31.284	-0.298	-0.298	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.785	-0.869	30.315	-10.138	-10.138	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.020	0.000	31.259	0.303	0.303	0.000	0.000	0.000	0.000
50	A	59	GLY	0	0.028	0.017	33.128	0.185	0.185	0.000	0.000	0.000	0.000
51	A	60	THR	0	-0.087	-0.044	35.258	0.187	0.187	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.010	0.006	35.281	0.192	0.192	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.855	0.920	38.323	7.576	7.576	0.000	0.000	0.000	0.000
54	A	63	PRO	0	-0.015	-0.011	37.027	-0.145	-0.145	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.014	0.017	36.976	-0.213	-0.213	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.903	-0.967	39.191	-7.208	-7.208	0.000	0.000	0.000	0.000
57	A	66	HIS	0	0.022	0.010	38.093	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.050	0.035	35.923	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.821	-0.860	31.089	-10.016	-10.016	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.028	0.001	32.234	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.051	-0.009	25.025	0.096	0.096	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.002	-0.006	29.333	0.154	0.154	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.040	-0.045	23.755	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.044	0.019	23.936	0.460	0.460	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.798	-0.870	24.636	-12.259	-12.259	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.031	-0.021	26.546	0.297	0.297	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.038	-0.008	26.725	0.349	0.349	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.842	-0.896	28.647	-9.186	-9.186	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.037	-0.043	25.613	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.836	-0.915	27.452	-10.616	-10.616	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.035	0.006	27.605	-0.392	-0.392	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.833	-0.912	24.490	-12.066	-12.066	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.022	0.001	22.109	-0.640	-0.640	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.037	0.020	23.086	-0.456	-0.456	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.033	-0.027	24.329	-0.370	-0.370	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.034	-0.058	19.274	-0.635	-0.635	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.713	-0.849	19.696	-14.199	-14.199	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.859	0.935	20.551	11.327	11.327	0.000	0.000	0.000	0.000
79	A	88	PHE	0	-0.049	-0.029	19.793	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.034	0.007	14.779	-0.804	-0.804	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.834	-0.889	16.076	-16.855	-16.855	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.088	-0.050	13.633	-1.174	-1.174	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.864	-0.938	18.002	-13.459	-13.459	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.081	-0.029	17.134	-0.906	-0.906	0.000	0.000	0.000	0.000
85	A	94	SER	0	0.002	-0.008	19.799	0.622	0.622	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.961	0.956	21.884	10.956	10.956	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.039	-0.005	20.879	0.253	0.253	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.013	-0.023	16.801	0.048	0.048	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.006	0.005	20.516	0.430	0.430	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.011	0.027	21.875	0.324	0.324	0.000	0.000	0.000	0.000
91	A	100	THR	0	0.036	0.011	24.674	0.053	0.053	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.011	-0.041	28.264	-0.259	-0.259	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.033	0.023	30.680	0.103	0.103	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.106	-0.066	26.357	-0.243	-0.243	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.012	0.003	25.741	0.049	0.049	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.043	0.008	28.368	0.165	0.165	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.030	0.009	31.788	0.206	0.206	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.054	-0.045	26.854	0.249	0.249	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.030	0.015	28.174	0.042	0.042	0.000	0.000	0.000	0.000
100	A	109	ILE	0	0.025	0.002	30.420	0.211	0.211	0.000	0.000	0.000	0.000
101	A	110	GLN	0	-0.035	-0.039	32.513	0.009	0.009	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.900	0.961	25.389	11.449	11.449	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.830	-0.888	32.012	-7.920	-7.920	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.826	0.906	34.476	7.840	7.840	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.786	0.884	30.712	9.435	9.435	0.000	0.000	0.000	0.000
106	A	115	GLY	0	0.011	0.006	35.721	0.006	0.006	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.836	-0.907	29.672	-9.686	-9.686	0.000	0.000	0.000	0.000
108	A	117	TYR	0	-0.020	-0.008	27.442	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.033	-0.028	30.560	0.071	0.071	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.009	-0.009	34.086	0.165	0.165	0.000	0.000	0.000	0.000
111	A	120	GLN	0	-0.012	0.012	29.857	0.074	0.074	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.049	-0.010	35.307	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.024	-0.003	31.441	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	123	GLN	0	-0.026	-0.019	32.147	0.327	0.327	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.031	-0.001	30.371	-0.286	-0.286	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.004	0.023	27.391	-0.401	-0.401	0.000	0.000	0.000	0.000
117	A	126	PRO	0	0.013	-0.009	25.837	0.381	0.381	0.000	0.000	0.000	0.000
118	A	127	HIS	0	0.133	0.069	25.933	-0.370	-0.370	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.030	0.011	26.697	-0.269	-0.269	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.017	-0.032	24.392	-0.230	-0.230	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.896	-0.943	22.169	-12.952	-12.952	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.765	-0.850	21.589	-12.540	-12.540	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.048	-0.031	21.933	-0.498	-0.498	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.819	0.883	18.105	13.859	13.859	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.921	-0.960	17.548	-14.364	-14.364	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.796	0.884	17.877	11.753	11.753	0.000	0.000	0.000	0.000
127	A	136	ILE	0	-0.014	-0.003	15.580	-0.522	-0.522	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.795	0.890	13.131	17.483	17.483	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.965	0.987	13.653	13.059	13.059	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.004	0.020	15.468	-0.512	-0.512	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.016	-0.018	11.381	-0.698	-0.698	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.898	-0.949	9.667	-27.750	-27.750	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.880	-0.921	11.971	-17.452	-17.452	0.000	0.000	0.000	0.000
134	A	143	GLN	0	-0.027	0.015	13.278	-0.765	-0.765	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.915	0.951	8.857	23.745	23.745	0.000	0.000	0.000	0.000
136	A	145	ALA	0	-0.026	-0.002	8.193	-2.459	-2.459	0.000	0.000	0.000	0.000
137	A	146	GLU	-1	-0.892	-0.956	2.240	-107.029	-105.302	9.244	-5.193	-5.778	-0.060
138	A	147	ILE	0	0.008	0.009	5.171	0.802	0.842	-0.001	0.000	-0.037	0.000
139	A	148	VAL	0	0.012	0.000	8.179	1.899	1.899	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.013	-0.007	11.634	0.523	0.523	0.000	0.000	0.000	0.000
141	A	150	VAL	0	0.013	0.006	14.818	0.731	0.731	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.769	-0.862	17.776	-12.943	-12.943	0.000	0.000	0.000	0.000
143	A	152	VAL	0	-0.002	-0.006	21.259	0.255	0.255	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.016	-0.014	24.130	0.269	0.269	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.047	0.017	27.318	0.034	0.034	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.061	-0.031	29.797	-0.406	-0.406	0.000	0.000	0.000	0.000
147	A	156	VAL	0	-0.021	-0.015	28.071	0.133	0.133	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.011	-0.016	30.971	0.194	0.194	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.900	-0.928	33.672	-8.642	-8.642	0.000	0.000	0.000	0.000
150	A	159	ILE	0	-0.013	-0.029	33.908	-0.186	-0.186	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.916	-0.964	33.025	-9.618	-9.618	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.006	-0.001	28.620	-0.246	-0.246	0.000	0.000	0.000	0.000
153	A	162	LEU	0	0.019	0.011	28.465	-0.445	-0.445	0.000	0.000	0.000	0.000
154	A	163	PRO	0	-0.005	-0.001	28.469	-0.303	-0.303	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.037	0.011	24.565	-0.420	-0.420	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.015	-0.004	23.843	-0.639	-0.639	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.722	-0.848	23.905	-12.121	-12.121	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.001	-0.011	22.298	-0.408	-0.408	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.007	-0.008	19.369	-0.609	-0.609	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.817	0.944	18.985	11.412	11.412	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.060	-0.035	19.930	-0.802	-0.802	0.000	0.000	0.000	0.000
162	A	171	PHE	0	0.010	0.017	13.992	-0.240	-0.240	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.871	0.961	14.951	16.201	16.201	0.000	0.000	0.000	0.000
164	A	173	PHE	0	-0.037	-0.022	15.005	-0.511	-0.511	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.794	-0.878	15.085	-15.920	-15.920	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.850	-0.930	10.601	-23.812	-23.812	0.000	0.000	0.000	0.000
167	A	176	GLY	0	-0.002	0.035	10.020	-1.865	-1.865	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.901	-0.978	11.770	-19.254	-19.254	0.000	0.000	0.000	0.000
169	A	178	GLY	0	-0.011	0.006	10.360	-1.679	-1.679	0.000	0.000	0.000	0.000
170	A	179	ASN	0	-0.032	-0.014	7.191	-5.875	-5.875	0.000	0.000	0.000	0.000
171	A	180	THR	0	0.026	0.017	9.479	0.172	0.172	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.003	0.005	12.807	0.688	0.688	0.000	0.000	0.000	0.000
173	A	182	TYR	0	-0.050	-0.052	15.252	0.042	0.042	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.028	0.013	17.761	0.430	0.430	0.000	0.000	0.000	0.000
175	A	184	HIS	0	0.003	-0.002	21.251	0.646	0.646	0.000	0.000	0.000	0.000
176	A	185	LEU	0	-0.014	-0.006	24.931	0.094	0.094	0.000	0.000	0.000	0.000
177	A	186	THR	0	-0.024	-0.008	27.022	0.440	0.440	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.048	0.022	30.756	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.032	-0.021	33.334	0.120	0.120	0.000	0.000	0.000	0.000
180	A	189	PRO	0	-0.022	0.001	35.899	0.030	0.030	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.037	-0.042	39.284	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	191	LEU	0	0.026	0.013	41.057	0.113	0.113	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.818	-0.926	43.391	-7.710	-7.710	0.000	0.000	0.000	0.000
184	A	193	THR	0	0.019	0.017	46.289	0.110	0.110	0.000	0.000	0.000	0.000
185	A	194	SER	0	-0.120	-0.081	46.793	0.108	0.108	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.794	-0.868	44.163	-7.132	-7.132	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.886	-0.916	42.381	-7.833	-7.833	0.000	0.000	0.000	0.000
188	A	197	PHE	0	-0.020	-0.015	36.897	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.864	0.918	40.012	7.433	7.433	0.000	0.000	0.000	0.000
190	A	199	THR	0	0.048	0.005	35.933	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.966	0.991	36.348	7.492	7.492	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.033	0.014	36.899	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	202	THR	0	0.045	0.025	31.945	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	203	GLN	0	0.013	0.016	32.587	-0.129	-0.129	0.000	0.000	0.000	0.000
195	A	204	HIS	0	-0.051	-0.041	34.035	0.097	0.097	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.002	-0.001	30.790	0.015	0.015	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.031	0.011	28.207	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	207	ALA	0	-0.059	-0.033	30.015	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	208	THR	0	0.022	0.015	32.480	0.106	0.106	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.003	-0.011	25.445	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.920	0.966	27.513	10.063	10.063	0.000	0.000	0.000	0.000
202	A	211	GLY	0	-0.037	0.009	28.761	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.045	-0.020	27.373	0.117	0.117	0.000	0.000	0.000	0.000
204	A	213	GLY	0	0.008	0.001	26.721	-0.216	-0.216	0.000	0.000	0.000	0.000
205	A	214	ILE	0	-0.042	-0.023	22.181	-0.533	-0.533	0.000	0.000	0.000	0.000
206	A	215	GLN	0	-0.021	-0.019	23.015	0.955	0.955	0.000	0.000	0.000	0.000
207	A	216	PRO	0	-0.055	-0.017	21.934	-0.598	-0.598	0.000	0.000	0.000	0.000
208	A	217	ASP	-1	-0.759	-0.895	17.902	-16.396	-16.396	0.000	0.000	0.000	0.000
209	A	218	ILE	0	-0.042	-0.032	17.837	0.192	0.192	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.022	-0.007	21.838	0.247	0.247	0.000	0.000	0.000	0.000
211	A	220	VAL	0	0.001	0.012	23.217	-0.098	-0.098	0.000	0.000	0.000	0.000
212	A	221	LEU	0	-0.015	-0.024	26.217	0.290	0.290	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.886	0.943	29.997	10.054	10.054	0.000	0.000	0.000	0.000
214	A	223	SER	0	-0.002	-0.016	31.521	0.357	0.357	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.041	0.008	34.435	-0.218	-0.218	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.908	0.958	35.796	7.923	7.923	0.000	0.000	0.000	0.000
217	A	226	PRO	0	-0.006	-0.016	32.230	-0.127	-0.127	0.000	0.000	0.000	0.000
218	A	227	VAL	0	0.044	0.027	32.536	0.308	0.308	0.000	0.000	0.000	0.000
219	A	228	PRO	0	0.042	0.029	33.158	-0.347	-0.347	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.907	-0.969	31.496	-10.152	-10.152	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.779	-0.882	33.421	-8.419	-8.419	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.025	0.013	35.434	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.895	0.934	28.916	10.724	10.724	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.977	0.996	31.035	9.355	9.355	0.000	0.000	0.000	0.000
225	A	234	LYS	1	0.815	0.893	32.266	8.145	8.145	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.011	-0.003	30.567	0.021	0.021	0.000	0.000	0.000	0.000
227	A	236	ALA	0	0.010	0.026	28.302	-0.133	-0.133	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.027	-0.018	29.700	-0.114	-0.114	0.000	0.000	0.000	0.000
229	A	238	PHE	0	-0.002	0.018	31.979	0.045	0.045	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.069	-0.056	28.802	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.024	-0.004	27.202	0.002	0.002	0.000	0.000	0.000	0.000
232	A	241	VAL	0	0.009	0.027	23.621	-0.470	-0.470	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.964	0.978	20.984	14.911	14.911	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.078	0.014	24.928	-0.160	-0.160	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.037	-0.018	23.934	0.065	0.065	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.067	-0.032	18.331	-0.882	-0.882	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.033	0.031	22.997	-0.089	-0.089	0.000	0.000	0.000	0.000
238	A	247	PHE	0	-0.008	-0.011	21.342	0.088	0.088	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.018	-0.007	26.517	0.541	0.541	0.000	0.000	0.000	0.000
240	A	249	SER	0	0.021	0.011	27.440	-0.336	-0.336	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.023	0.009	29.008	0.250	0.250	0.000	0.000	0.000	0.000
242	A	251	THR	0	-0.031	0.014	31.477	-0.198	-0.198	0.000	0.000	0.000	0.000
243	A	252	VAL	0	-0.056	-0.025	29.989	0.059	0.059	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.876	-0.919	33.331	-8.559	-8.559	0.000	0.000	0.000	0.000
245	A	254	HIS	0	-0.019	-0.018	31.160	-0.152	-0.152	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.063	0.019	27.772	-0.326	-0.326	0.000	0.000	0.000	0.000
247	A	256	TYR	0	-0.047	-0.038	25.654	-0.369	-0.369	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.796	-0.906	25.558	-10.463	-10.463	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.018	-0.002	24.021	-0.234	-0.234	0.000	0.000	0.000	0.000
250	A	259	PRO	0	0.016	0.016	20.766	-0.253	-0.253	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.032	0.009	21.856	-0.414	-0.414	0.000	0.000	0.000	0.000
252	A	261	LEU	0	-0.013	0.015	23.632	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.019	-0.031	21.820	0.020	0.020	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.802	-0.898	17.525	-18.962	-18.962	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.960	-0.972	20.892	-12.473	-12.473	0.000	0.000	0.000	0.000
256	A	265	GLN	0	-0.006	-0.006	24.123	0.237	0.237	0.000	0.000	0.000	0.000
257	A	266	GLY	0	-0.021	-0.006	20.999	0.103	0.103	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.025	0.001	18.554	-0.589	-0.589	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.055	0.022	16.105	-0.820	-0.820	0.000	0.000	0.000	0.000
260	A	269	ARG	1	1.006	0.998	15.213	15.006	15.006	0.000	0.000	0.000	0.000
261	A	270	ALA	0	-0.098	-0.037	15.332	-0.813	-0.813	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.041	0.018	12.468	-0.282	-0.282	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.766	-0.861	10.887	-26.306	-26.306	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.921	0.945	10.674	16.728	16.728	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.046	-0.010	12.334	-0.463	-0.463	0.000	0.000	0.000	0.000
266	A	275	LEU	0	-0.010	0.002	8.922	0.183	0.183	0.000	0.000	0.000	0.000
267	A	276	GLY	0	-0.037	-0.022	8.243	-3.016	-3.016	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.092	-0.041	5.097	-4.263	-4.263	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.919	-0.960	7.289	-22.147	-22.147	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.034	-0.018	9.377	-1.363	-1.363	0.000	0.000	0.000	0.000
271	A	280	VAL	0	-0.010	-0.001	8.226	0.181	0.181	0.000	0.000	0.000	0.000
272	A	281	ILE	0	-0.046	-0.032	11.559	1.322	1.322	0.000	0.000	0.000	0.000
273	A	282	PRO	0	-0.025	0.002	14.272	-0.340	-0.340	0.000	0.000	0.000	0.000
274	A	283	ASN	0	0.046	0.043	15.231	2.148	2.148	0.000	0.000	0.000	0.000
275	A	284	LEU	0	0.011	-0.019	17.335	-0.127	-0.127	0.000	0.000	0.000	0.000
276	A	285	SER	0	0.009	-0.006	19.835	0.807	0.807	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.005	0.003	21.132	0.645	0.645	0.000	0.000	0.000	0.000
278	A	287	TRP	0	0.035	0.010	18.794	0.927	0.927	0.000	0.000	0.000	0.000
279	A	288	GLN	0	0.038	0.000	23.600	0.616	0.616	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.767	-0.839	25.881	-9.739	-9.739	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.015	-0.011	26.605	0.478	0.478	0.000	0.000	0.000	0.000
282	A	291	VAL	0	0.006	-0.006	27.372	0.417	0.417	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.865	0.926	29.777	9.977	9.977	0.000	0.000	0.000	0.000
284	A	293	VAL	0	-0.043	-0.027	31.475	0.386	0.386	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.051	-0.023	30.218	0.249	0.249	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.852	0.922	32.217	10.051	10.051	0.000	0.000	0.000	0.000
287	A	296	HIS	0	-0.056	-0.019	35.691	0.362	0.362	0.000	0.000	0.000	0.000
288	A	297	PRO	0	-0.058	-0.011	37.502	-0.094	-0.094	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.928	-0.962	38.515	-7.916	-7.916	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.973	0.984	40.338	7.598	7.598	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.061	-0.055	41.455	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	301	VAL	0	0.067	0.061	42.005	0.138	0.138	0.000	0.000	0.000	0.000
293	A	302	LYS	1	0.869	0.946	43.124	6.582	6.582	0.000	0.000	0.000	0.000
294	A	303	ILE	0	-0.024	-0.001	41.394	0.089	0.089	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.012	-0.003	44.887	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.024	-0.007	40.461	-0.090	-0.090	0.000	0.000	0.000	0.000
297	A	306	ALA	0	0.032	0.025	44.693	0.074	0.074	0.000	0.000	0.000	0.000
298	A	307	GLY	0	-0.007	-0.022	44.783	-0.058	-0.058	0.000	0.000	0.000	0.000
299	A	308	LYN	0	-0.040	0.001	45.265	0.145	0.145	0.000	0.000	0.000	0.000
300	A	309	TYR	0	-0.008	-0.022	42.525	0.054	0.054	0.000	0.000	0.000	0.000
301	A	310	VAL	0	0.025	0.024	43.464	-0.154	-0.154	0.000	0.000	0.000	0.000
302	A	311	LYS	1	0.823	0.905	44.445	6.319	6.319	0.000	0.000	0.000	0.000
303	A	312	MET	0	0.026	0.007	41.966	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	313	PRO	0	0.004	0.014	38.339	-0.045	-0.045	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.890	-0.957	34.265	-9.353	-9.353	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.046	0.032	35.450	-0.202	-0.202	0.000	0.000	0.000	0.000
307	A	316	TYR	0	0.005	-0.015	36.660	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	317	LEU	0	0.017	0.027	29.834	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.026	-0.094	30.228	-0.288	-0.288	0.000	0.000	0.000	0.000
310	A	319	LEU	0	-0.027	-0.002	31.667	-0.082	-0.082	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.020	-0.007	34.679	0.006	0.006	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.858	-0.926	28.709	-11.007	-11.007	0.000	0.000	0.000	0.000
313	A	322	ALA	0	-0.034	-0.012	31.186	-0.187	-0.187	0.000	0.000	0.000	0.000
314	A	323	LEU	0	0.017	0.011	32.151	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.965	1.002	30.736	9.901	9.901	0.000	0.000	0.000	0.000
316	A	325	HIS	1	0.782	0.871	27.987	11.002	11.002	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.008	0.010	30.560	-0.109	-0.109	0.000	0.000	0.000	0.000
318	A	327	GLY	0	0.059	0.029	33.563	0.112	0.112	0.000	0.000	0.000	0.000
319	A	328	ILE	0	0.027	0.024	29.427	0.060	0.060	0.000	0.000	0.000	0.000
320	A	329	LYS	1	0.886	0.952	30.341	9.954	9.954	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.044	-0.020	32.537	0.146	0.146	0.000	0.000	0.000	0.000
322	A	331	ARG	1	0.823	0.907	30.305	10.055	10.055	0.000	0.000	0.000	0.000
323	A	332	ALA	0	0.021	-0.001	36.163	0.234	0.234	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.944	0.979	37.355	7.784	7.784	0.000	0.000	0.000	0.000
325	A	334	VAL	0	0.012	-0.004	37.869	0.199	0.199	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.916	-0.942	39.747	-7.239	-7.239	0.000	0.000	0.000	0.000
327	A	336	VAL	0	0.008	-0.005	39.872	0.071	0.071	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.851	0.923	42.990	6.271	6.271	0.000	0.000	0.000	0.000
329	A	338	TRP	0	0.016	-0.007	40.379	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	339	VAL	0	0.005	0.004	46.894	0.143	0.143	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.786	-0.903	49.126	-6.388	-6.388	0.000	0.000	0.000	0.000
332	A	341	ALA	0	0.058	0.041	50.095	-0.057	-0.057	0.000	0.000	0.000	0.000
333	A	342	GLU	-1	-0.850	-0.915	52.034	-6.033	-6.033	0.000	0.000	0.000	0.000
334	A	343	SER	0	-0.036	0.006	53.875	0.105	0.105	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.008	-0.028	55.780	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.896	-0.945	58.428	-5.185	-5.185	0.000	0.000	0.000	0.000
337	A	346	ALA	0	-0.009	0.001	60.682	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	347	ALA	0	-0.104	-0.065	59.663	-0.068	-0.068	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.839	-0.926	58.891	-5.390	-5.390	0.000	0.000	0.000	0.000
340	A	349	LEU	0	-0.045	-0.034	55.849	-0.070	-0.070	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.871	-0.922	56.431	-5.415	-5.415	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.795	-0.874	56.640	-5.765	-5.765	0.000	0.000	0.000	0.000
343	A	352	ALA	0	0.007	-0.003	53.967	-0.126	-0.126	0.000	0.000	0.000	0.000
344	A	353	PHE	0	-0.037	-0.024	50.292	-0.202	-0.202	0.000	0.000	0.000	0.000
345	A	354	ARG	1	0.844	0.914	53.346	5.814	5.814	0.000	0.000	0.000	0.000
346	A	355	ASP	-1	-0.904	-0.939	51.613	-6.238	-6.238	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.066	-0.029	47.808	-0.187	-0.187	0.000	0.000	0.000	0.000
348	A	357	SER	0	0.030	0.004	46.743	0.082	0.082	0.000	0.000	0.000	0.000
349	A	358	GLY	0	0.012	0.001	45.396	-0.076	-0.076	0.000	0.000	0.000	0.000
350	A	359	ILE	0	-0.024	-0.005	46.436	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	360	LEU	0	-0.021	-0.008	39.259	-0.081	-0.081	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.021	0.015	43.993	0.050	0.050	0.000	0.000	0.000	0.000
353	A	362	PRO	0	-0.006	-0.008	40.714	-0.124	-0.124	0.000	0.000	0.000	0.000
354	A	363	GLY	0	0.007	-0.006	40.274	0.162	0.162	0.000	0.000	0.000	0.000
355	A	364	GLY	0	-0.035	-0.028	41.530	0.018	0.018	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.041	-0.017	42.896	-0.057	-0.057	0.000	0.000	0.000	0.000
357	A	366	GLY	0	0.041	0.025	45.417	0.040	0.040	0.000	0.000	0.000	0.000
358	A	367	VAL	0	-0.017	0.041	48.330	0.082	0.082	0.000	0.000	0.000	0.000
359	A	368	ARG	1	0.882	0.881	48.992	5.879	5.879	0.000	0.000	0.000	0.000
360	A	369	GLY	0	0.038	0.001	51.477	0.076	0.076	0.000	0.000	0.000	0.000
361	A	370	ILE	0	-0.019	-0.023	48.992	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	371	GLU	-1	-0.768	-0.871	52.161	-5.687	-5.687	0.000	0.000	0.000	0.000
363	A	372	GLY	0	0.052	0.025	54.227	0.070	0.070	0.000	0.000	0.000	0.000
364	A	373	LYS	1	0.875	0.943	45.499	6.960	6.960	0.000	0.000	0.000	0.000
365	A	374	VAL	0	-0.023	-0.019	51.491	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	375	ARG	1	0.835	0.905	53.562	5.565	5.565	0.000	0.000	0.000	0.000
367	A	376	ALA	0	0.029	0.016	50.867	0.029	0.029	0.000	0.000	0.000	0.000
368	A	377	ALA	0	-0.001	0.001	50.360	-0.043	-0.043	0.000	0.000	0.000	0.000
369	A	378	GLN	0	-0.016	0.007	51.678	-0.034	-0.034	0.000	0.000	0.000	0.000
370	A	379	TYR	0	-0.012	-0.015	54.092	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	380	ALA	0	0.036	0.014	50.224	0.032	0.032	0.000	0.000	0.000	0.000
372	A	381	ARG	1	0.858	0.940	52.212	5.690	5.690	0.000	0.000	0.000	0.000
373	A	382	GLU	-1	-0.982	-1.010	53.426	-5.357	-5.357	0.000	0.000	0.000	0.000
374	A	383	ARG	1	0.877	0.947	55.076	5.523	5.523	0.000	0.000	0.000	0.000
375	A	384	LYS	1	0.821	0.897	52.985	5.798	5.798	0.000	0.000	0.000	0.000
376	A	385	ILE	0	0.040	0.028	49.177	-0.057	-0.057	0.000	0.000	0.000	0.000
377	A	386	PRO	0	-0.022	-0.002	45.312	-0.040	-0.040	0.000	0.000	0.000	0.000
378	A	387	TYR	0	0.006	-0.010	46.177	0.008	0.008	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.009	0.003	38.246	-0.081	-0.081	0.000	0.000	0.000	0.000
380	A	389	GLY	0	-0.005	-0.004	42.846	0.050	0.050	0.000	0.000	0.000	0.000
381	A	390	ILE	0	-0.030	-0.011	37.167	-0.135	-0.135	0.000	0.000	0.000	0.000
382	A	391	CYS	0	0.007	0.014	39.161	0.120	0.120	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.053	0.030	40.904	0.152	0.152	0.000	0.000	0.000	0.000
384	A	393	GLY	0	0.017	-0.006	43.255	0.194	0.194	0.000	0.000	0.000	0.000
385	A	394	LEU	0	-0.061	-0.009	42.455	0.153	0.153	0.000	0.000	0.000	0.000
386	A	395	GLN	0	0.061	-0.014	44.792	0.063	0.063	0.000	0.000	0.000	0.000
387	A	396	ILE	0	0.019	0.010	47.394	0.177	0.177	0.000	0.000	0.000	0.000
388	A	397	ALA	0	-0.003	0.005	47.826	0.159	0.159	0.000	0.000	0.000	0.000
389	A	398	VAL	0	-0.021	-0.004	47.907	0.121	0.121	0.000	0.000	0.000	0.000
390	A	399	ILE	0	-0.030	-0.014	50.664	0.138	0.138	0.000	0.000	0.000	0.000
391	A	400	GLU	-1	-0.754	-0.898	52.964	-5.632	-5.632	0.000	0.000	0.000	0.000
392	A	401	PHE	0	-0.002	0.024	53.018	0.102	0.102	0.000	0.000	0.000	0.000
393	A	402	ALA	0	0.037	-0.001	54.733	0.123	0.123	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.697	0.850	56.524	5.750	5.750	0.000	0.000	0.000	0.000
395	A	404	ASN	0	-0.085	-0.061	58.010	0.206	0.206	0.000	0.000	0.000	0.000
396	A	405	VAL	0	-0.037	0.003	56.849	0.059	0.059	0.000	0.000	0.000	0.000
397	A	406	ALA	0	-0.024	-0.003	57.909	0.055	0.055	0.000	0.000	0.000	0.000
398	A	407	GLY	0	-0.007	0.011	59.937	0.068	0.068	0.000	0.000	0.000	0.000
399	A	408	LEU	0	-0.032	-0.013	57.910	0.081	0.081	0.000	0.000	0.000	0.000
400	A	409	LYS	1	0.942	0.942	60.609	4.796	4.796	0.000	0.000	0.000	0.000
401	A	410	GLY	0	0.025	0.011	61.034	0.003	0.003	0.000	0.000	0.000	0.000
402	A	411	ALA	0	0.044	0.045	56.783	-0.041	-0.041	0.000	0.000	0.000	0.000
403	A	412	ASN	0	0.069	0.024	54.227	-0.151	-0.151	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.033	0.022	49.457	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	414	THR	0	-0.033	-0.071	52.110	0.025	0.025	0.000	0.000	0.000	0.000
406	A	415	GLU	-1	-0.898	-0.964	47.047	-6.883	-6.883	0.000	0.000	0.000	0.000
407	A	416	PHE	0	-0.062	-0.037	48.100	0.016	0.016	0.000	0.000	0.000	0.000
408	A	417	ASP	-1	-0.859	-0.940	53.496	-5.355	-5.355	0.000	0.000	0.000	0.000
409	A	418	PRO	0	-0.048	-0.022	55.293	0.002	0.002	0.000	0.000	0.000	0.000
410	A	419	HIS	0	-0.036	-0.015	56.566	0.040	0.040	0.000	0.000	0.000	0.000
411	A	420	THR	0	0.001	0.024	56.620	0.098	0.098	0.000	0.000	0.000	0.000
412	A	421	PRO	0	-0.059	-0.029	59.907	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	422	HIS	0	0.010	-0.012	58.447	-0.039	-0.039	0.000	0.000	0.000	0.000
414	A	423	PRO	0	0.057	0.053	54.621	-0.081	-0.081	0.000	0.000	0.000	0.000
415	A	424	VAL	0	0.008	-0.014	53.115	-0.081	-0.081	0.000	0.000	0.000	0.000
416	A	425	ILE	0	-0.083	0.009	48.100	-0.148	-0.148	0.000	0.000	0.000	0.000
417	A	426	ASP	-1	-0.766	-0.832	49.409	-6.083	-6.083	0.000	0.000	0.000	0.000
418	A	427	LEU	0	-0.041	-0.017	46.648	-0.211	-0.211	0.000	0.000	0.000	0.000
419	A	428	MET	0	-0.035	0.004	43.425	-0.036	-0.036	0.000	0.000	0.000	0.000
420	A	429	PRO	0	0.018	0.018	46.168	0.068	0.068	0.000	0.000	0.000	0.000
421	A	430	GLU	-1	-0.861	-0.936	47.731	-6.191	-6.191	0.000	0.000	0.000	0.000
422	A	431	GLN	0	-0.025	-0.020	49.143	-0.137	-0.137	0.000	0.000	0.000	0.000
423	A	432	LEU	0	-0.070	-0.035	44.608	-0.095	-0.095	0.000	0.000	0.000	0.000
424	A	433	GLU	-1	-0.729	-0.838	42.978	-7.702	-7.702	0.000	0.000	0.000	0.000
425	A	434	VAL	0	-0.029	-0.026	40.447	0.036	0.036	0.000	0.000	0.000	0.000
426	A	435	GLU	-1	-0.872	-0.939	43.291	-6.850	-6.850	0.000	0.000	0.000	0.000
427	A	436	GLY	0	-0.014	-0.020	41.995	-0.210	-0.210	0.000	0.000	0.000	0.000
428	A	437	LEU	0	-0.055	-0.027	38.059	-0.235	-0.235	0.000	0.000	0.000	0.000
429	A	438	GLY	0	0.061	0.041	41.535	-0.024	-0.024	0.000	0.000	0.000	0.000
430	A	439	GLY	0	-0.004	-0.001	44.171	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	440	THR	0	-0.025	0.012	38.030	-0.079	-0.079	0.000	0.000	0.000	0.000
432	A	441	MET	0	-0.022	-0.002	37.700	0.036	0.036	0.000	0.000	0.000	0.000
433	A	442	ARG	1	0.780	0.898	36.863	8.024	8.024	0.000	0.000	0.000	0.000
434	A	443	LEU	0	-0.015	-0.019	32.481	0.007	0.007	0.000	0.000	0.000	0.000
435	A	444	GLY	0	0.056	0.030	29.690	-0.083	-0.083	0.000	0.000	0.000	0.000
436	A	445	ASP	-1	-0.902	-0.980	26.383	-11.324	-11.324	0.000	0.000	0.000	0.000
437	A	446	TRP	0	-0.039	-0.023	29.852	0.246	0.246	0.000	0.000	0.000	0.000
438	A	447	PRO	0	-0.030	-0.017	32.346	-0.091	-0.091	0.000	0.000	0.000	0.000
439	A	448	MET	0	0.033	0.018	33.300	0.335	0.335	0.000	0.000	0.000	0.000
440	A	449	ARG	1	0.840	0.899	35.089	8.568	8.568	0.000	0.000	0.000	0.000
441	A	450	ILE	0	-0.020	-0.007	35.077	0.266	0.266	0.000	0.000	0.000	0.000
442	A	451	LYS	1	0.856	0.950	38.723	7.527	7.527	0.000	0.000	0.000	0.000
443	A	452	PRO	0	0.057	0.030	40.771	0.021	0.021	0.000	0.000	0.000	0.000
444	A	453	GLY	0	-0.007	0.007	42.348	0.171	0.171	0.000	0.000	0.000	0.000
445	A	454	THR	0	-0.079	-0.043	42.273	0.062	0.062	0.000	0.000	0.000	0.000
446	A	455	LEU	0	-0.016	-0.015	41.836	-0.102	-0.102	0.000	0.000	0.000	0.000
447	A	456	LEU	0	0.019	-0.008	37.457	-0.224	-0.224	0.000	0.000	0.000	0.000
448	A	457	HIS	0	-0.020	-0.030	37.878	-0.092	-0.092	0.000	0.000	0.000	0.000
449	A	458	ARG	1	0.890	0.966	37.739	7.488	7.488	0.000	0.000	0.000	0.000
450	A	459	LEU	0	-0.090	-0.030	36.537	-0.149	-0.149	0.000	0.000	0.000	0.000
451	A	460	TYR	0	-0.070	-0.072	31.607	-0.177	-0.177	0.000	0.000	0.000	0.000
452	A	461	GLY	0	0.015	0.023	32.770	-0.275	-0.275	0.000	0.000	0.000	0.000
453	A	462	LYS	1	0.904	0.948	26.804	10.973	10.973	0.000	0.000	0.000	0.000
454	A	463	GLU	-1	-0.781	-0.908	33.705	-8.361	-8.361	0.000	0.000	0.000	0.000
455	A	464	GLU	-1	-0.901	-0.931	31.560	-9.065	-9.065	0.000	0.000	0.000	0.000
456	A	465	VAL	0	-0.043	-0.014	30.070	-0.397	-0.397	0.000	0.000	0.000	0.000
457	A	466	LEU	0	-0.002	0.008	26.587	0.188	0.188	0.000	0.000	0.000	0.000
458	A	467	GLU	-1	-0.820	-0.904	29.498	-10.344	-10.344	0.000	0.000	0.000	0.000
459	A	468	ARG	1	0.810	0.901	23.964	12.452	12.452	0.000	0.000	0.000	0.000
460	A	469	HIS	1	0.815	0.918	31.399	9.143	9.143	0.000	0.000	0.000	0.000
461	A	470	ARG	1	0.931	0.919	33.839	8.686	8.686	0.000	0.000	0.000	0.000
462	A	471	HIS	0	-0.047	-0.014	36.329	-0.070	-0.070	0.000	0.000	0.000	0.000
463	A	472	ARG	1	0.923	0.936	40.085	7.283	7.283	0.000	0.000	0.000	0.000
464	A	473	TYR	0	0.025	0.028	42.732	0.080	0.080	0.000	0.000	0.000	0.000
465	A	474	GLU	-1	-0.743	-0.895	41.895	-7.897	-7.897	0.000	0.000	0.000	0.000
466	A	475	VAL	0	0.002	0.001	45.620	0.145	0.145	0.000	0.000	0.000	0.000
467	A	476	ASN	0	-0.016	-0.025	48.035	-0.076	-0.076	0.000	0.000	0.000	0.000
468	A	477	PRO	0	0.050	0.009	48.467	0.055	0.055	0.000	0.000	0.000	0.000
469	A	478	LEU	0	0.023	0.007	50.749	0.052	0.052	0.000	0.000	0.000	0.000
470	A	479	TYR	0	-0.005	0.002	53.503	0.094	0.094	0.000	0.000	0.000	0.000
471	A	480	VAL	0	-0.039	-0.007	49.679	0.020	0.020	0.000	0.000	0.000	0.000
472	A	481	ASP	-1	-0.829	-0.906	52.464	-5.815	-5.815	0.000	0.000	0.000	0.000
473	A	482	GLY	0	-0.070	-0.055	55.021	0.073	0.073	0.000	0.000	0.000	0.000
474	A	483	LEU	0	0.012	-0.004	52.378	0.057	0.057	0.000	0.000	0.000	0.000
475	A	484	GLU	-1	-0.874	-0.954	50.272	-6.312	-6.312	0.000	0.000	0.000	0.000
476	A	485	ARG	1	0.827	0.940	53.952	5.552	5.552	0.000	0.000	0.000	0.000
477	A	486	ALA	0	-0.051	-0.013	57.146	0.069	0.069	0.000	0.000	0.000	0.000
478	A	487	GLY	0	0.025	0.010	55.429	0.027	0.027	0.000	0.000	0.000	0.000
479	A	488	LEU	0	-0.084	-0.026	49.555	-0.118	-0.118	0.000	0.000	0.000	0.000
480	A	489	VAL	0	0.021	0.010	46.977	0.009	0.009	0.000	0.000	0.000	0.000
481	A	490	VAL	0	0.055	0.026	44.952	-0.134	-0.134	0.000	0.000	0.000	0.000
482	A	491	SER	0	-0.056	-0.078	42.360	-0.016	-0.016	0.000	0.000	0.000	0.000
483	A	492	ALA	0	-0.001	-0.026	39.225	-0.207	-0.207	0.000	0.000	0.000	0.000
484	A	493	THR	0	0.023	0.030	40.295	0.118	0.118	0.000	0.000	0.000	0.000
485	A	494	THR	0	0.035	0.021	36.674	-0.165	-0.165	0.000	0.000	0.000	0.000
486	A	495	PRO	0	-0.055	-0.005	36.443	0.218	0.218	0.000	0.000	0.000	0.000
487	A	496	GLY	0	0.072	0.023	38.425	0.114	0.114	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.079	-0.043	32.638	-0.340	-0.340	0.000	0.000	0.000	0.000
489	A	498	ARG	1	0.903	0.953	32.708	9.315	9.315	0.000	0.000	0.000	0.000
490	A	499	GLY	0	0.032	0.021	36.624	0.138	0.138	0.000	0.000	0.000	0.000
491	A	500	ARG	1	0.774	0.873	38.585	8.044	8.044	0.000	0.000	0.000	0.000
492	A	501	GLY	0	0.053	-0.015	39.892	-0.175	-0.175	0.000	0.000	0.000	0.000
493	A	502	ALA	0	-0.045	-0.023	41.427	-0.083	-0.083	0.000	0.000	0.000	0.000
494	A	503	GLY	0	-0.015	-0.016	42.000	0.181	0.181	0.000	0.000	0.000	0.000
495	A	504	LEU	0	-0.019	0.015	41.472	0.128	0.128	0.000	0.000	0.000	0.000
496	A	505	VAL	0	0.023	0.009	42.273	-0.161	-0.161	0.000	0.000	0.000	0.000
497	A	506	GLU	-1	-0.791	-0.881	37.637	-8.456	-8.456	0.000	0.000	0.000	0.000
498	A	507	ALA	0	-0.035	-0.028	40.046	-0.137	-0.137	0.000	0.000	0.000	0.000
499	A	508	ILE	0	-0.018	0.010	42.070	0.133	0.133	0.000	0.000	0.000	0.000
500	A	509	GLU	-1	-0.677	-0.812	43.533	-7.394	-7.394	0.000	0.000	0.000	0.000
501	A	510	LEU	0	0.024	0.016	46.851	0.130	0.130	0.000	0.000	0.000	0.000
502	A	511	LYS	1	0.885	0.935	46.943	6.598	6.598	0.000	0.000	0.000	0.000
503	A	512	ASP	-1	-0.871	-0.915	51.109	-5.833	-5.833	0.000	0.000	0.000	0.000
504	A	513	HIS	0	-0.075	-0.051	49.476	0.040	0.040	0.000	0.000	0.000	0.000
505	A	514	PRO	0	-0.011	0.033	48.767	-0.096	-0.096	0.000	0.000	0.000	0.000
506	A	515	PHE	0	-0.012	-0.018	40.403	-0.187	-0.187	0.000	0.000	0.000	0.000
507	A	516	PHE	0	0.058	0.039	46.431	0.003	0.003	0.000	0.000	0.000	0.000
508	A	517	LEU	0	-0.027	-0.021	39.532	-0.022	-0.022	0.000	0.000	0.000	0.000
509	A	518	GLY	0	0.035	0.021	42.558	-0.014	-0.014	0.000	0.000	0.000	0.000
510	A	519	LEU	0	0.016	-0.011	36.312	-0.039	-0.039	0.000	0.000	0.000	0.000
511	A	520	GLN	0	0.039	0.014	40.037	0.032	0.032	0.000	0.000	0.000	0.000
512	A	521	SER	0	-0.068	-0.026	34.446	0.025	0.025	0.000	0.000	0.000	0.000
513	A	522	HIS	1	0.833	0.876	33.694	9.048	9.048	0.000	0.000	0.000	0.000
514	A	523	PRO	0	0.049	0.030	32.185	-0.332	-0.332	0.000	0.000	0.000	0.000
515	A	524	GLU	-1	-0.822	-0.894	31.076	-9.514	-9.514	0.000	0.000	0.000	0.000
516	A	525	PHE	0	-0.024	-0.013	28.925	-0.341	-0.341	0.000	0.000	0.000	0.000
517	A	526	LYS	1	0.922	0.976	25.134	11.422	11.422	0.000	0.000	0.000	0.000
518	A	527	SER	0	0.004	0.023	25.959	-0.446	-0.446	0.000	0.000	0.000	0.000
519	A	528	ARG	1	0.848	0.933	21.158	13.625	13.625	0.000	0.000	0.000	0.000
520	A	529	PRO	0	-0.044	-0.016	23.440	0.332	0.332	0.000	0.000	0.000	0.000
521	A	530	MET	0	0.001	0.008	18.218	0.188	0.188	0.000	0.000	0.000	0.000
522	A	531	ARG	1	0.802	0.881	20.304	14.261	14.261	0.000	0.000	0.000	0.000
523	A	532	PRO	0	-0.006	0.011	25.644	0.075	0.075	0.000	0.000	0.000	0.000
524	A	533	SER	0	0.026	0.014	29.147	0.055	0.055	0.000	0.000	0.000	0.000
525	A	534	PRO	0	0.026	0.014	30.665	0.241	0.241	0.000	0.000	0.000	0.000
526	A	535	PRO	0	0.042	0.019	33.447	0.249	0.249	0.000	0.000	0.000	0.000
527	A	536	PHE	0	0.053	0.007	34.067	0.217	0.217	0.000	0.000	0.000	0.000
528	A	537	VAL	0	-0.028	-0.010	32.483	0.094	0.094	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.041	0.020	35.572	0.157	0.157	0.000	0.000	0.000	0.000
530	A	539	PHE	0	-0.013	0.007	38.835	0.173	0.173	0.000	0.000	0.000	0.000
531	A	540	VAL	0	-0.001	-0.016	37.192	0.169	0.169	0.000	0.000	0.000	0.000
532	A	541	GLU	-1	-0.883	-0.944	39.199	-7.781	-7.781	0.000	0.000	0.000	0.000
533	A	542	ALA	0	-0.011	-0.017	40.799	0.191	0.191	0.000	0.000	0.000	0.000
534	A	543	ALA	0	0.007	0.003	43.007	0.183	0.183	0.000	0.000	0.000	0.000
535	A	544	LEU	0	-0.071	-0.039	40.256	0.146	0.146	0.000	0.000	0.000	0.000
536	A	545	ALA	0	-0.053	-0.019	44.673	0.129	0.129	0.000	0.000	0.000	0.000
537	A	546	TYR	0	0.002	0.005	46.964	0.133	0.133	0.000	0.000	0.000	0.000
538	A	547	GLN	0	-0.032	-0.009	47.420	-0.022	-0.022	0.000	0.000	0.000	0.000
539	A	548	GLU	-1	-1.017	-0.999	48.912	-5.988	-5.988	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)