FMO DATABASE

FMODB ID: 4JKYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11137997.043639
FMO2-HF: Nuclear repulsion	10930702.706888
FMO2-HF: Total energy	-207294.336751
FMO2-MP2: Total energy	-207910.533012

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.
-138.764	-146.845	32.871	-14.059	-10.732	-0.144

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 : 0.847 / q_NPA : 0.880

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	0.782	0.870	3.900	25.487	27.122	-0.009	-0.799	-0.828	0.003
4	A	13	LYS	1	0.826	0.916	4.600	44.402	44.571	-0.001	-0.008	-0.160	0.000
5	A	14	TYR	0	-0.032	-0.043	8.082	1.173	1.173	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.007	-0.013	11.200	0.498	0.498	0.000	0.000	0.000	0.000
7	A	16	PHE	0	0.042	0.026	13.850	0.685	0.685	0.000	0.000	0.000	0.000
8	A	17	ILE	0	-0.015	-0.007	17.164	0.409	0.409	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.041	0.014	20.105	0.743	0.743	0.000	0.000	0.000	0.000
10	A	19	GLY	0	0.039	0.000	23.668	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.041	0.014	26.882	0.133	0.133	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.061	-0.027	30.080	0.042	0.042	0.000	0.000	0.000	0.000
13	A	22	VAL	0	0.009	0.001	32.720	0.309	0.309	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.086	0.050	31.396	-0.328	-0.328	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.036	-0.004	31.979	0.147	0.147	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.048	-0.011	28.979	0.000	0.000	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.046	0.023	28.292	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.732	0.851	23.465	12.264	12.264	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.144	0.094	23.117	-0.581	-0.581	0.000	0.000	0.000	0.000
20	A	29	ILE	0	0.007	0.007	22.545	-0.637	-0.637	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.015	0.015	20.448	-0.454	-0.454	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.009	-0.039	18.080	-0.936	-0.936	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.007	-0.015	17.633	-1.077	-1.077	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.044	-0.037	18.251	-0.540	-0.540	0.000	0.000	0.000	0.000
25	A	34	LEU	0	0.006	0.004	13.793	-0.545	-0.545	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.056	0.015	13.764	-1.571	-1.571	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.003	-0.003	13.501	-1.392	-1.392	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.061	-0.028	14.498	-0.649	-0.649	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.003	0.013	8.920	-1.089	-1.089	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.912	0.940	9.798	19.380	19.380	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.064	-0.019	11.437	-0.430	-0.430	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.702	0.810	9.320	24.504	24.504	0.000	0.000	0.000	0.000
33	A	42	GLY	0	-0.002	0.007	8.445	-2.239	-2.239	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.007	0.016	3.193	-1.797	-1.321	0.010	-0.113	-0.373	0.000
35	A	44	ARG	1	0.826	0.899	5.312	34.259	34.259	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.006	0.007	7.287	-0.887	-0.887	0.000	0.000	0.000	0.000
37	A	46	THR	0	-0.002	-0.018	9.823	1.720	1.720	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.017	0.014	13.055	-0.708	-0.708	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.014	-0.002	16.145	0.480	0.480	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.803	0.917	19.104	11.842	11.842	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.011	-0.005	21.735	0.328	0.328	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.766	-0.904	24.550	-11.422	-11.422	0.000	0.000	0.000	0.000
43	A	52	PRO	0	-0.037	-0.011	28.088	0.152	0.152	0.000	0.000	0.000	0.000
44	A	53	TYR	0	0.056	0.059	30.425	0.359	0.359	0.000	0.000	0.000	0.000
45	A	54	VAL	0	0.028	-0.017	32.878	-0.229	-0.229	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.018	0.005	34.438	0.019	0.019	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.021	0.015	31.941	-0.329	-0.329	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.805	-0.883	30.719	-10.328	-10.328	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.052	0.016	31.780	0.333	0.333	0.000	0.000	0.000	0.000
50	A	59	GLY	0	0.044	0.028	33.581	0.220	0.220	0.000	0.000	0.000	0.000
51	A	60	THR	0	-0.061	-0.024	35.780	0.265	0.265	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.037	0.007	35.151	0.182	0.182	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.876	0.926	38.421	7.707	7.707	0.000	0.000	0.000	0.000
54	A	63	PRO	0	-0.022	-0.017	37.044	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.028	0.011	36.774	-0.236	-0.236	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.915	-0.962	38.743	-7.333	-7.333	0.000	0.000	0.000	0.000
57	A	66	HIS	0	0.037	0.013	37.866	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.051	0.037	35.502	-0.188	-0.188	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.841	-0.877	30.931	-9.975	-9.975	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.029	-0.003	32.606	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.031	-0.002	25.005	0.106	0.106	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.002	-0.002	29.400	0.154	0.154	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.029	-0.016	23.813	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.022	0.008	23.622	0.433	0.433	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.807	-0.893	24.707	-12.207	-12.207	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.003	-0.002	26.522	0.341	0.341	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.059	-0.017	27.271	0.381	0.381	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.797	-0.882	29.270	-9.129	-9.129	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.020	-0.020	25.914	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.766	-0.892	27.407	-10.992	-10.992	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.011	0.002	27.517	-0.371	-0.371	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.847	-0.924	24.301	-12.190	-12.190	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.027	-0.006	22.303	-0.671	-0.671	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.055	0.032	22.958	-0.402	-0.402	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.016	-0.015	23.838	-0.324	-0.324	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.010	-0.037	19.079	-0.670	-0.670	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.735	-0.845	19.181	-14.186	-14.186	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.810	0.898	20.621	11.358	11.358	0.000	0.000	0.000	0.000
79	A	88	PHE	0	-0.049	-0.033	19.036	0.114	0.114	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.007	0.006	13.815	-0.837	-0.837	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.797	-0.841	15.545	-16.601	-16.601	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.053	-0.026	13.854	-1.132	-1.132	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.750	-0.846	17.582	-13.157	-13.157	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.049	-0.013	17.194	-0.817	-0.817	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.023	-0.021	20.366	0.555	0.555	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.887	0.896	22.505	10.812	10.812	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.006	0.003	21.036	0.134	0.134	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.014	-0.015	17.121	0.179	0.179	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.024	-0.018	20.676	0.370	0.370	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.019	0.037	22.716	0.378	0.378	0.000	0.000	0.000	0.000
91	A	100	THR	0	0.034	-0.005	25.494	0.047	0.047	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.008	-0.029	28.985	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.032	0.024	31.420	0.121	0.121	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.083	-0.044	26.926	-0.235	-0.235	0.000	0.000	0.000	0.000
95	A	104	VAL	0	-0.013	0.007	26.297	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.060	0.010	28.832	0.123	0.123	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.018	0.007	32.296	0.209	0.209	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.042	-0.027	27.282	0.268	0.268	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.029	0.006	28.679	0.158	0.158	0.000	0.000	0.000	0.000
100	A	109	ILE	0	0.034	0.010	30.946	0.226	0.226	0.000	0.000	0.000	0.000
101	A	110	GLN	0	-0.012	-0.010	32.683	0.175	0.175	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.863	0.938	24.929	11.895	11.895	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.901	-0.927	32.082	-8.023	-8.023	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.840	0.901	34.746	8.024	8.024	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.788	0.877	31.374	9.565	9.565	0.000	0.000	0.000	0.000
106	A	115	GLY	0	0.010	0.014	35.933	0.029	0.029	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.804	-0.895	29.796	-9.898	-9.898	0.000	0.000	0.000	0.000
108	A	117	TYR	0	-0.009	-0.015	27.333	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.026	-0.019	30.854	0.090	0.090	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.017	-0.010	34.104	0.164	0.164	0.000	0.000	0.000	0.000
111	A	120	GLN	0	-0.009	0.014	29.676	0.004	0.004	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.013	-0.003	35.075	0.040	0.040	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.021	0.010	31.773	-0.229	-0.229	0.000	0.000	0.000	0.000
114	A	123	GLN	0	-0.050	-0.029	32.317	0.311	0.311	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.009	-0.012	30.828	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.005	0.020	27.622	-0.421	-0.421	0.000	0.000	0.000	0.000
117	A	126	PRO	0	0.026	0.015	25.962	0.389	0.389	0.000	0.000	0.000	0.000
118	A	127	HIS	0	0.086	0.044	26.452	-0.386	-0.386	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.006	0.009	26.953	-0.289	-0.289	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.047	-0.039	24.214	-0.379	-0.379	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.826	-0.924	22.373	-13.309	-13.309	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.763	-0.827	22.077	-12.587	-12.587	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.022	-0.018	21.904	-0.466	-0.466	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.822	0.916	18.445	13.464	13.464	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.910	-0.960	17.892	-13.937	-13.937	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.779	0.871	18.299	11.815	11.815	0.000	0.000	0.000	0.000
127	A	136	ILE	0	0.017	0.003	15.870	-0.617	-0.617	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.760	0.856	13.616	17.805	17.805	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.847	0.913	13.869	14.118	14.118	0.000	0.000	0.000	0.000
130	A	139	VAL	0	-0.018	0.005	15.806	-0.350	-0.350	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.003	-0.007	11.990	-0.641	-0.641	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.837	-0.885	9.298	-29.502	-29.502	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.812	-0.887	12.088	-16.756	-16.756	0.000	0.000	0.000	0.000
134	A	143	GLN	0	-0.026	-0.011	13.866	-0.552	-0.552	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.905	0.948	9.673	21.813	21.813	0.000	0.000	0.000	0.000
136	A	145	ALA	0	-0.017	0.003	8.672	-2.421	-2.421	0.000	0.000	0.000	0.000
137	A	146	GLU	-1	-0.801	-0.858	1.670	-133.505	-144.145	32.868	-13.094	-9.134	-0.147
138	A	147	ILE	0	0.010	-0.001	5.584	0.601	0.601	0.000	0.000	0.000	0.000
139	A	148	VAL	0	-0.004	0.002	8.064	2.274	2.274	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.006	-0.005	11.852	0.397	0.397	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.003	0.000	14.539	0.861	0.861	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.737	-0.820	17.632	-13.168	-13.168	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.009	-0.001	20.923	0.270	0.270	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.015	0.016	23.997	0.237	0.237	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.057	0.030	27.284	0.027	0.027	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.110	-0.062	29.473	-0.312	-0.312	0.000	0.000	0.000	0.000
147	A	156	VAL	0	-0.054	-0.034	27.211	0.046	0.046	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.004	-0.008	30.206	0.191	0.191	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.847	-0.896	33.110	-9.005	-9.005	0.000	0.000	0.000	0.000
150	A	159	ILE	0	-0.004	-0.019	33.397	-0.217	-0.217	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.910	-0.963	32.368	-9.907	-9.907	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.023	0.000	28.519	-0.266	-0.266	0.000	0.000	0.000	0.000
153	A	162	LEU	0	0.013	0.015	28.447	-0.469	-0.469	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.006	-0.006	28.708	-0.277	-0.277	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.034	0.010	24.955	-0.438	-0.438	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.024	-0.010	24.048	-0.666	-0.666	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.746	-0.831	24.079	-12.487	-12.487	0.000	0.000	0.000	0.000
158	A	167	ALA	0	-0.002	-0.008	22.787	-0.409	-0.409	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.023	-0.013	19.711	-0.712	-0.712	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.815	0.909	19.121	11.523	11.523	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.016	-0.018	20.009	-0.689	-0.689	0.000	0.000	0.000	0.000
162	A	171	PHE	0	0.011	0.008	14.199	-0.319	-0.319	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.754	0.849	14.948	17.100	17.100	0.000	0.000	0.000	0.000
164	A	173	PHE	0	-0.050	-0.012	15.819	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.805	-0.904	15.124	-16.739	-16.739	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.794	-0.871	10.571	-24.580	-24.580	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.002	0.018	10.116	-2.070	-2.070	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.821	-0.918	12.130	-19.612	-19.612	0.000	0.000	0.000	0.000
169	A	178	GLY	0	-0.029	-0.003	10.338	-1.635	-1.635	0.000	0.000	0.000	0.000
170	A	179	ASN	0	-0.026	-0.017	6.952	-6.651	-6.651	0.000	0.000	0.000	0.000
171	A	180	THR	0	0.018	0.004	9.257	-0.170	-0.170	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.009	0.015	12.707	1.107	1.107	0.000	0.000	0.000	0.000
173	A	182	TYR	0	-0.039	-0.033	14.820	0.010	0.010	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.018	0.004	16.252	0.459	0.459	0.000	0.000	0.000	0.000
175	A	184	HIS	0	0.015	0.011	19.970	0.799	0.799	0.000	0.000	0.000	0.000
176	A	185	LEU	0	-0.018	0.008	23.756	0.140	0.140	0.000	0.000	0.000	0.000
177	A	186	THR	0	-0.020	-0.016	25.667	0.413	0.413	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.018	0.013	29.364	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.012	-0.012	31.755	0.115	0.115	0.000	0.000	0.000	0.000
180	A	189	PRO	0	-0.004	0.016	34.307	0.031	0.031	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.042	-0.064	37.725	-0.106	-0.106	0.000	0.000	0.000	0.000
182	A	191	LEU	0	-0.027	-0.016	39.613	0.104	0.104	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.773	-0.867	41.658	-7.659	-7.659	0.000	0.000	0.000	0.000
184	A	193	THR	0	0.016	0.014	44.552	0.125	0.125	0.000	0.000	0.000	0.000
185	A	194	SER	0	-0.091	-0.068	45.471	0.145	0.145	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.832	-0.868	42.505	-7.293	-7.293	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.834	-0.887	40.291	-7.962	-7.962	0.000	0.000	0.000	0.000
188	A	197	PHE	0	0.002	-0.011	34.821	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.892	0.932	37.845	7.394	7.394	0.000	0.000	0.000	0.000
190	A	199	THR	0	0.020	-0.009	33.755	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.871	0.945	35.029	7.822	7.822	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.053	0.019	35.377	-0.060	-0.060	0.000	0.000	0.000	0.000
193	A	202	THR	0	0.053	0.020	30.663	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	203	GLN	0	0.030	0.039	31.660	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	204	HIS	0	0.003	-0.008	33.473	0.007	0.007	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.003	0.006	29.884	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.045	0.010	27.485	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	207	ALA	0	-0.073	-0.024	29.699	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	208	THR	0	0.024	0.004	32.287	0.067	0.067	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.034	-0.020	24.343	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.865	0.923	27.382	10.297	10.297	0.000	0.000	0.000	0.000
202	A	211	GLY	0	-0.026	0.006	28.749	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.037	-0.016	27.403	0.140	0.140	0.000	0.000	0.000	0.000
204	A	213	GLY	0	0.025	0.009	26.799	-0.285	-0.285	0.000	0.000	0.000	0.000
205	A	214	ILE	0	-0.047	-0.029	22.071	-0.537	-0.537	0.000	0.000	0.000	0.000
206	A	215	GLN	0	-0.004	-0.007	22.841	0.962	0.962	0.000	0.000	0.000	0.000
207	A	216	PRO	0	-0.023	-0.002	21.506	-0.629	-0.629	0.000	0.000	0.000	0.000
208	A	217	ASP	-1	-0.721	-0.846	17.609	-16.987	-16.987	0.000	0.000	0.000	0.000
209	A	218	ILE	0	-0.044	-0.028	16.157	0.015	0.015	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.023	-0.008	20.375	0.302	0.302	0.000	0.000	0.000	0.000
211	A	220	VAL	0	-0.018	-0.009	21.949	-0.155	-0.155	0.000	0.000	0.000	0.000
212	A	221	LEU	0	0.002	0.001	24.727	0.340	0.340	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.882	0.932	28.501	10.371	10.371	0.000	0.000	0.000	0.000
214	A	223	SER	0	-0.004	-0.019	30.113	0.383	0.383	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.040	0.024	33.125	-0.178	-0.178	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.850	0.909	34.371	7.895	7.895	0.000	0.000	0.000	0.000
217	A	226	PRO	0	0.014	-0.008	30.433	-0.146	-0.146	0.000	0.000	0.000	0.000
218	A	227	VAL	0	0.039	0.016	30.349	0.324	0.324	0.000	0.000	0.000	0.000
219	A	228	PRO	0	0.039	0.026	30.919	-0.320	-0.320	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.804	-0.899	28.746	-10.848	-10.848	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.812	-0.900	31.845	-8.570	-8.570	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.036	0.031	33.344	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.812	0.882	26.621	11.045	11.045	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.962	0.980	29.611	9.302	9.302	0.000	0.000	0.000	0.000
225	A	234	LYS	1	0.806	0.880	31.013	8.319	8.319	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.027	0.008	28.983	0.027	0.027	0.000	0.000	0.000	0.000
227	A	236	ALA	0	-0.014	0.019	27.685	-0.089	-0.089	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.014	-0.011	28.656	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	238	PHE	0	0.020	0.024	31.293	0.171	0.171	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.057	-0.054	27.618	-0.079	-0.079	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.011	0.000	26.636	0.039	0.039	0.000	0.000	0.000	0.000
232	A	241	VAL	0	-0.012	0.024	22.431	-0.441	-0.441	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.928	0.949	18.891	15.705	15.705	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.066	0.004	23.970	-0.199	-0.199	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.022	-0.002	22.627	0.073	0.073	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.025	-0.005	17.186	-0.899	-0.899	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.024	0.023	21.340	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	247	PHE	0	0.014	0.017	19.431	0.176	0.176	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.012	0.006	24.667	0.486	0.486	0.000	0.000	0.000	0.000
240	A	249	SER	0	-0.012	-0.006	26.018	-0.316	-0.316	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.036	0.033	27.690	0.260	0.260	0.000	0.000	0.000	0.000
242	A	251	THR	0	-0.069	-0.040	30.262	-0.178	-0.178	0.000	0.000	0.000	0.000
243	A	252	VAL	0	-0.025	-0.013	28.886	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.813	-0.868	32.135	-8.761	-8.761	0.000	0.000	0.000	0.000
245	A	254	HIS	0	-0.010	-0.027	30.345	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.036	0.006	26.975	-0.287	-0.287	0.000	0.000	0.000	0.000
247	A	256	TYR	0	-0.034	-0.057	24.854	-0.424	-0.424	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.749	-0.889	24.990	-10.406	-10.406	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.014	0.006	23.045	-0.194	-0.194	0.000	0.000	0.000	0.000
250	A	259	PRO	0	0.018	0.005	20.014	-0.334	-0.334	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.023	0.006	20.648	-0.471	-0.471	0.000	0.000	0.000	0.000
252	A	261	LEU	0	0.024	0.020	22.697	-0.152	-0.152	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.005	-0.008	20.222	0.095	0.095	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.747	-0.858	16.004	-19.447	-19.447	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.946	-0.963	19.365	-12.725	-12.725	0.000	0.000	0.000	0.000
256	A	265	GLN	0	-0.038	-0.033	22.531	0.295	0.295	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.009	0.011	19.022	0.136	0.136	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.028	-0.005	16.776	-0.728	-0.728	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.046	0.021	14.000	-0.880	-0.880	0.000	0.000	0.000	0.000
260	A	269	ARG	1	0.911	0.951	13.110	15.246	15.246	0.000	0.000	0.000	0.000
261	A	270	ALA	0	-0.092	-0.026	14.213	-0.532	-0.532	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.022	0.001	10.857	-0.498	-0.498	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.770	-0.875	9.160	-26.429	-26.429	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.925	0.944	9.478	17.128	17.128	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.041	-0.015	11.676	-0.132	-0.132	0.000	0.000	0.000	0.000
266	A	275	LEU	0	-0.024	0.003	7.746	0.325	0.325	0.000	0.000	0.000	0.000
267	A	276	GLY	0	0.000	-0.004	7.459	-3.744	-3.744	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.093	-0.036	3.654	-4.724	-4.445	0.003	-0.045	-0.237	0.000
269	A	278	GLU	-1	-0.887	-0.942	6.573	-21.083	-21.083	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.066	-0.036	8.445	-1.650	-1.650	0.000	0.000	0.000	0.000
271	A	280	VAL	0	-0.030	-0.015	8.124	0.435	0.435	0.000	0.000	0.000	0.000
272	A	281	ILE	0	0.004	-0.009	11.270	0.954	0.954	0.000	0.000	0.000	0.000
273	A	282	PRO	0	-0.022	0.009	14.003	-0.384	-0.384	0.000	0.000	0.000	0.000
274	A	283	ASN	0	0.045	0.031	14.945	2.145	2.145	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.010	-0.018	17.048	0.080	0.080	0.000	0.000	0.000	0.000
276	A	285	SER	0	0.016	-0.009	19.428	0.801	0.801	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.008	0.005	20.988	0.627	0.627	0.000	0.000	0.000	0.000
278	A	287	TRP	0	0.032	0.007	18.415	0.898	0.898	0.000	0.000	0.000	0.000
279	A	288	GLN	0	0.011	0.008	23.297	0.281	0.281	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.731	-0.827	25.622	-9.607	-9.607	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.032	-0.009	26.106	0.436	0.436	0.000	0.000	0.000	0.000
282	A	291	VAL	0	0.008	-0.008	26.853	0.417	0.417	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.837	0.909	29.216	9.848	9.848	0.000	0.000	0.000	0.000
284	A	293	VAL	0	-0.018	-0.016	31.184	0.374	0.374	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.034	-0.011	29.726	0.259	0.259	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.781	0.898	32.002	9.811	9.811	0.000	0.000	0.000	0.000
287	A	296	HIS	0	-0.041	-0.020	34.841	0.421	0.421	0.000	0.000	0.000	0.000
288	A	297	PRO	0	-0.031	-0.005	36.621	-0.141	-0.141	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.886	-0.940	37.875	-7.728	-7.728	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.921	0.956	40.113	7.620	7.620	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.039	-0.039	40.867	-0.239	-0.239	0.000	0.000	0.000	0.000
292	A	301	VAL	0	0.041	0.033	41.603	0.160	0.160	0.000	0.000	0.000	0.000
293	A	302	LYS	1	0.855	0.945	42.961	6.541	6.541	0.000	0.000	0.000	0.000
294	A	303	ILE	0	-0.011	0.012	40.817	0.094	0.094	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.024	0.008	44.535	0.010	0.010	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.048	-0.023	39.949	-0.121	-0.121	0.000	0.000	0.000	0.000
297	A	306	ALA	0	0.044	0.026	44.251	0.073	0.073	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.000	-0.015	44.432	-0.041	-0.041	0.000	0.000	0.000	0.000
299	A	308	LYN	0	-0.001	0.005	45.136	0.120	0.120	0.000	0.000	0.000	0.000
300	A	309	TYR	0	0.009	-0.012	41.609	0.038	0.038	0.000	0.000	0.000	0.000
301	A	310	VAL	0	0.004	0.018	43.059	-0.154	-0.154	0.000	0.000	0.000	0.000
302	A	311	LYS	1	0.789	0.894	44.655	6.385	6.385	0.000	0.000	0.000	0.000
303	A	312	MET	0	0.031	0.004	41.601	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	313	PRO	0	-0.008	0.018	38.007	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.867	-0.961	33.766	-9.371	-9.371	0.000	0.000	0.000	0.000
306	A	315	ALA	0	-0.005	0.007	35.222	-0.233	-0.233	0.000	0.000	0.000	0.000
307	A	316	TYR	0	0.010	-0.011	36.383	0.084	0.084	0.000	0.000	0.000	0.000
308	A	317	LEU	0	0.005	0.020	29.695	-0.078	-0.078	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.016	-0.069	29.981	-0.316	-0.316	0.000	0.000	0.000	0.000
310	A	319	LEU	0	-0.043	-0.001	31.409	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.028	0.013	34.415	0.038	0.038	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.761	-0.844	27.781	-11.151	-11.151	0.000	0.000	0.000	0.000
313	A	322	ALA	0	-0.048	-0.020	30.870	-0.162	-0.162	0.000	0.000	0.000	0.000
314	A	323	LEU	0	0.021	0.009	31.877	0.012	0.012	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.888	0.955	30.170	10.002	10.002	0.000	0.000	0.000	0.000
316	A	325	HIS	1	0.789	0.873	27.427	11.092	11.092	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.020	0.013	30.430	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	327	GLY	0	0.058	0.034	33.591	0.169	0.169	0.000	0.000	0.000	0.000
319	A	328	ILE	0	0.008	-0.003	28.814	0.035	0.035	0.000	0.000	0.000	0.000
320	A	329	LYS	1	0.873	0.940	30.531	9.839	9.839	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.056	-0.034	32.465	0.137	0.137	0.000	0.000	0.000	0.000
322	A	331	ARG	1	0.820	0.902	29.728	10.142	10.142	0.000	0.000	0.000	0.000
323	A	332	ALA	0	0.032	0.028	35.764	0.160	0.160	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.858	0.921	37.090	8.004	8.004	0.000	0.000	0.000	0.000
325	A	334	VAL	0	0.006	-0.001	37.611	0.199	0.199	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.895	-0.937	39.229	-7.205	-7.205	0.000	0.000	0.000	0.000
327	A	336	VAL	0	-0.013	-0.021	39.675	0.021	0.021	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.792	0.903	42.877	6.176	6.176	0.000	0.000	0.000	0.000
329	A	338	TRP	0	0.017	-0.011	39.607	-0.040	-0.040	0.000	0.000	0.000	0.000
330	A	339	VAL	0	0.012	0.009	46.129	0.149	0.149	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.782	-0.887	48.359	-6.408	-6.408	0.000	0.000	0.000	0.000
332	A	341	ALA	0	0.016	0.017	49.883	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	342	GLU	-1	-0.825	-0.908	51.377	-6.141	-6.141	0.000	0.000	0.000	0.000
334	A	343	SER	0	-0.038	-0.007	53.172	0.135	0.135	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.067	-0.040	55.063	-0.067	-0.067	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.907	-0.967	57.751	-5.217	-5.217	0.000	0.000	0.000	0.000
337	A	346	ALA	0	0.010	0.004	59.970	0.043	0.043	0.000	0.000	0.000	0.000
338	A	347	ALA	0	-0.068	-0.024	59.702	-0.096	-0.096	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.838	-0.916	57.997	-5.430	-5.430	0.000	0.000	0.000	0.000
340	A	349	LEU	0	-0.033	-0.019	55.840	-0.069	-0.069	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.788	-0.857	55.881	-5.505	-5.505	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.778	-0.855	55.451	-5.779	-5.779	0.000	0.000	0.000	0.000
343	A	352	ALA	0	-0.005	-0.011	53.281	-0.127	-0.127	0.000	0.000	0.000	0.000
344	A	353	PHE	0	-0.026	-0.050	49.583	-0.184	-0.184	0.000	0.000	0.000	0.000
345	A	354	ARG	1	0.826	0.908	52.809	5.828	5.828	0.000	0.000	0.000	0.000
346	A	355	ASP	-1	-0.847	-0.911	51.652	-6.182	-6.182	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.053	-0.024	47.488	-0.172	-0.172	0.000	0.000	0.000	0.000
348	A	357	SER	0	0.025	-0.001	46.451	0.155	0.155	0.000	0.000	0.000	0.000
349	A	358	GLY	0	0.027	0.003	45.161	-0.072	-0.072	0.000	0.000	0.000	0.000
350	A	359	ILE	0	-0.040	-0.011	46.053	-0.046	-0.046	0.000	0.000	0.000	0.000
351	A	360	LEU	0	0.002	0.003	38.987	-0.078	-0.078	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.015	0.010	43.686	0.080	0.080	0.000	0.000	0.000	0.000
353	A	362	PRO	0	0.004	0.011	40.562	-0.135	-0.135	0.000	0.000	0.000	0.000
354	A	363	GLY	0	0.028	0.004	40.060	0.167	0.167	0.000	0.000	0.000	0.000
355	A	364	GLY	0	-0.003	-0.030	41.090	0.100	0.100	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.028	-0.007	42.503	-0.124	-0.124	0.000	0.000	0.000	0.000
357	A	366	GLY	0	0.009	0.009	45.072	0.052	0.052	0.000	0.000	0.000	0.000
358	A	367	VAL	0	-0.014	-0.011	48.414	0.089	0.089	0.000	0.000	0.000	0.000
359	A	368	ARG	1	0.910	0.933	49.407	5.900	5.900	0.000	0.000	0.000	0.000
360	A	369	GLY	0	0.027	0.016	50.871	0.102	0.102	0.000	0.000	0.000	0.000
361	A	370	ILE	0	-0.044	-0.017	49.013	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	371	GLU	-1	-0.753	-0.844	51.857	-5.664	-5.664	0.000	0.000	0.000	0.000
363	A	372	GLY	0	0.056	0.037	53.872	0.065	0.065	0.000	0.000	0.000	0.000
364	A	373	LYS	1	0.837	0.924	44.734	7.050	7.050	0.000	0.000	0.000	0.000
365	A	374	VAL	0	-0.017	-0.011	50.823	-0.034	-0.034	0.000	0.000	0.000	0.000
366	A	375	ARG	1	0.820	0.895	53.092	5.590	5.590	0.000	0.000	0.000	0.000
367	A	376	ALA	0	0.025	0.018	50.489	0.036	0.036	0.000	0.000	0.000	0.000
368	A	377	ALA	0	0.003	-0.004	49.819	-0.028	-0.028	0.000	0.000	0.000	0.000
369	A	378	GLN	0	-0.036	-0.015	51.176	-0.020	-0.020	0.000	0.000	0.000	0.000
370	A	379	TYR	0	-0.044	-0.059	53.397	0.002	0.002	0.000	0.000	0.000	0.000
371	A	380	ALA	0	0.019	0.012	49.863	0.031	0.031	0.000	0.000	0.000	0.000
372	A	381	ARG	1	0.727	0.832	51.992	5.699	5.699	0.000	0.000	0.000	0.000
373	A	382	GLU	-1	-0.861	-0.929	53.405	-5.406	-5.406	0.000	0.000	0.000	0.000
374	A	383	ARG	1	0.840	0.892	54.760	5.511	5.511	0.000	0.000	0.000	0.000
375	A	384	LYS	1	0.848	0.926	52.931	5.768	5.768	0.000	0.000	0.000	0.000
376	A	385	ILE	0	0.038	0.038	48.902	-0.090	-0.090	0.000	0.000	0.000	0.000
377	A	386	PRO	0	-0.028	-0.008	45.274	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	387	TYR	0	-0.009	-0.008	46.071	0.015	0.015	0.000	0.000	0.000	0.000
379	A	388	LEU	0	0.000	-0.001	38.106	-0.099	-0.099	0.000	0.000	0.000	0.000
380	A	389	GLY	0	0.001	-0.003	42.751	0.003	0.003	0.000	0.000	0.000	0.000
381	A	390	ILE	0	-0.033	-0.017	37.099	-0.112	-0.112	0.000	0.000	0.000	0.000
382	A	391	CYS	0	-0.012	0.008	38.575	0.117	0.117	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.003	0.014	40.527	0.168	0.168	0.000	0.000	0.000	0.000
384	A	393	GLY	0	0.032	0.006	42.936	0.198	0.198	0.000	0.000	0.000	0.000
385	A	394	LEU	0	-0.045	0.001	42.586	0.141	0.141	0.000	0.000	0.000	0.000
386	A	395	GLN	0	0.023	-0.012	44.609	0.190	0.190	0.000	0.000	0.000	0.000
387	A	396	ILE	0	0.006	-0.002	46.996	0.169	0.169	0.000	0.000	0.000	0.000
388	A	397	ALA	0	0.009	0.016	47.623	0.153	0.153	0.000	0.000	0.000	0.000
389	A	398	VAL	0	0.006	0.001	48.129	0.133	0.133	0.000	0.000	0.000	0.000
390	A	399	ILE	0	-0.027	-0.006	50.633	0.138	0.138	0.000	0.000	0.000	0.000
391	A	400	GLU	-1	-0.751	-0.847	52.555	-5.715	-5.715	0.000	0.000	0.000	0.000
392	A	401	PHE	0	0.029	0.022	52.956	0.120	0.120	0.000	0.000	0.000	0.000
393	A	402	ALA	0	0.024	0.002	54.663	0.120	0.120	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.720	0.845	56.479	5.775	5.775	0.000	0.000	0.000	0.000
395	A	404	ASN	0	-0.083	-0.063	56.959	0.202	0.202	0.000	0.000	0.000	0.000
396	A	405	VAL	0	-0.037	-0.005	56.801	0.056	0.056	0.000	0.000	0.000	0.000
397	A	406	ALA	0	-0.015	-0.003	57.672	0.069	0.069	0.000	0.000	0.000	0.000
398	A	407	GLY	0	0.007	0.025	59.672	0.076	0.076	0.000	0.000	0.000	0.000
399	A	408	LEU	0	-0.039	-0.019	57.822	0.088	0.088	0.000	0.000	0.000	0.000
400	A	409	LYS	1	0.924	0.939	60.521	4.802	4.802	0.000	0.000	0.000	0.000
401	A	410	GLY	0	0.044	0.019	61.080	0.023	0.023	0.000	0.000	0.000	0.000
402	A	411	ALA	0	0.025	0.032	56.677	-0.045	-0.045	0.000	0.000	0.000	0.000
403	A	412	ASN	0	0.051	0.005	54.125	-0.128	-0.128	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.044	0.037	49.121	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	414	THR	0	0.008	-0.034	52.007	0.032	0.032	0.000	0.000	0.000	0.000
406	A	415	GLU	-1	-0.898	-0.958	46.691	-6.926	-6.926	0.000	0.000	0.000	0.000
407	A	416	PHE	0	-0.090	-0.073	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	417	ASP	-1	-0.840	-0.931	53.388	-5.361	-5.361	0.000	0.000	0.000	0.000
409	A	418	PRO	0	-0.045	-0.020	55.236	0.001	0.001	0.000	0.000	0.000	0.000
410	A	419	HIS	0	-0.036	-0.012	56.687	0.067	0.067	0.000	0.000	0.000	0.000
411	A	420	THR	0	-0.007	0.019	56.634	0.094	0.094	0.000	0.000	0.000	0.000
412	A	421	PRO	0	-0.051	-0.024	59.951	0.000	0.000	0.000	0.000	0.000	0.000
413	A	422	HIS	0	0.004	-0.001	58.619	-0.044	-0.044	0.000	0.000	0.000	0.000
414	A	423	PRO	0	0.072	0.059	54.825	-0.084	-0.084	0.000	0.000	0.000	0.000
415	A	424	VAL	0	-0.011	-0.024	52.876	-0.073	-0.073	0.000	0.000	0.000	0.000
416	A	425	ILE	0	-0.065	-0.009	47.953	-0.132	-0.132	0.000	0.000	0.000	0.000
417	A	426	ASP	-1	-0.778	-0.856	49.341	-6.035	-6.035	0.000	0.000	0.000	0.000
418	A	427	LEU	0	-0.042	-0.028	47.048	-0.210	-0.210	0.000	0.000	0.000	0.000
419	A	428	MET	0	-0.057	-0.022	43.418	-0.030	-0.030	0.000	0.000	0.000	0.000
420	A	429	PRO	0	0.045	0.029	46.302	0.050	0.050	0.000	0.000	0.000	0.000
421	A	430	GLU	-1	-0.833	-0.911	48.090	-6.257	-6.257	0.000	0.000	0.000	0.000
422	A	431	GLN	0	-0.069	-0.052	49.268	-0.114	-0.114	0.000	0.000	0.000	0.000
423	A	432	LEU	0	-0.061	-0.023	44.896	-0.096	-0.096	0.000	0.000	0.000	0.000
424	A	433	GLU	-1	-0.732	-0.821	43.583	-7.679	-7.679	0.000	0.000	0.000	0.000
425	A	434	VAL	0	-0.033	-0.031	40.579	0.017	0.017	0.000	0.000	0.000	0.000
426	A	435	GLU	-1	-0.843	-0.919	43.735	-6.913	-6.913	0.000	0.000	0.000	0.000
427	A	436	GLY	0	-0.031	-0.025	41.899	-0.216	-0.216	0.000	0.000	0.000	0.000
428	A	437	LEU	0	-0.063	-0.037	37.723	-0.238	-0.238	0.000	0.000	0.000	0.000
429	A	438	GLY	0	0.060	0.034	41.692	-0.032	-0.032	0.000	0.000	0.000	0.000
430	A	439	GLY	0	0.011	0.028	44.922	0.024	0.024	0.000	0.000	0.000	0.000
431	A	440	THR	0	-0.030	-0.014	38.085	-0.069	-0.069	0.000	0.000	0.000	0.000
432	A	441	MET	0	-0.030	-0.007	37.439	0.041	0.041	0.000	0.000	0.000	0.000
433	A	442	ARG	1	0.757	0.854	37.194	8.060	8.060	0.000	0.000	0.000	0.000
434	A	443	LEU	0	-0.004	-0.006	32.789	0.006	0.006	0.000	0.000	0.000	0.000
435	A	444	GLY	0	0.085	0.047	29.636	-0.029	-0.029	0.000	0.000	0.000	0.000
436	A	445	ASP	-1	-0.822	-0.906	26.887	-11.448	-11.448	0.000	0.000	0.000	0.000
437	A	446	TRP	0	-0.060	-0.046	29.614	0.235	0.235	0.000	0.000	0.000	0.000
438	A	447	PRO	0	0.007	0.008	32.380	-0.097	-0.097	0.000	0.000	0.000	0.000
439	A	448	MET	0	0.008	0.005	33.431	0.341	0.341	0.000	0.000	0.000	0.000
440	A	449	ARG	1	0.835	0.900	35.666	8.525	8.525	0.000	0.000	0.000	0.000
441	A	450	ILE	0	0.015	0.014	35.144	0.281	0.281	0.000	0.000	0.000	0.000
442	A	451	LYS	1	0.864	0.942	38.956	7.475	7.475	0.000	0.000	0.000	0.000
443	A	452	PRO	0	0.044	0.018	41.337	0.016	0.016	0.000	0.000	0.000	0.000
444	A	453	GLY	0	-0.019	-0.003	42.390	0.177	0.177	0.000	0.000	0.000	0.000
445	A	454	THR	0	-0.055	-0.023	42.351	0.060	0.060	0.000	0.000	0.000	0.000
446	A	455	LEU	0	-0.041	-0.030	42.260	-0.131	-0.131	0.000	0.000	0.000	0.000
447	A	456	LEU	0	-0.006	-0.013	37.222	-0.208	-0.208	0.000	0.000	0.000	0.000
448	A	457	HIS	0	-0.049	-0.039	38.044	-0.122	-0.122	0.000	0.000	0.000	0.000
449	A	458	ARG	1	0.799	0.866	37.752	7.451	7.451	0.000	0.000	0.000	0.000
450	A	459	LEU	0	-0.063	-0.004	36.299	-0.121	-0.121	0.000	0.000	0.000	0.000
451	A	460	TYR	0	-0.063	-0.075	31.721	-0.213	-0.213	0.000	0.000	0.000	0.000
452	A	461	GLY	0	-0.022	0.005	32.711	-0.308	-0.308	0.000	0.000	0.000	0.000
453	A	462	LYS	1	0.909	0.944	27.491	10.750	10.750	0.000	0.000	0.000	0.000
454	A	463	GLU	-1	-0.752	-0.876	34.391	-8.183	-8.183	0.000	0.000	0.000	0.000
455	A	464	GLU	-1	-0.907	-0.939	32.014	-9.034	-9.034	0.000	0.000	0.000	0.000
456	A	465	VAL	0	-0.039	-0.016	30.432	-0.343	-0.343	0.000	0.000	0.000	0.000
457	A	466	LEU	0	-0.003	0.004	26.359	0.192	0.192	0.000	0.000	0.000	0.000
458	A	467	GLU	-1	-0.796	-0.900	29.297	-10.226	-10.226	0.000	0.000	0.000	0.000
459	A	468	ARG	1	0.710	0.836	23.743	12.433	12.433	0.000	0.000	0.000	0.000
460	A	469	HIS	1	0.791	0.896	31.386	9.125	9.125	0.000	0.000	0.000	0.000
461	A	470	ARG	1	0.890	0.907	33.772	8.798	8.798	0.000	0.000	0.000	0.000
462	A	471	HIS	0	0.009	0.020	36.355	-0.059	-0.059	0.000	0.000	0.000	0.000
463	A	472	ARG	1	0.878	0.922	40.128	7.224	7.224	0.000	0.000	0.000	0.000
464	A	473	TYR	0	0.032	0.038	42.921	0.077	0.077	0.000	0.000	0.000	0.000
465	A	474	GLU	-1	-0.718	-0.858	41.979	-7.922	-7.922	0.000	0.000	0.000	0.000
466	A	475	VAL	0	-0.008	-0.008	45.531	0.154	0.154	0.000	0.000	0.000	0.000
467	A	476	ASN	0	0.006	0.003	48.038	-0.083	-0.083	0.000	0.000	0.000	0.000
468	A	477	PRO	0	0.050	0.004	48.625	0.077	0.077	0.000	0.000	0.000	0.000
469	A	478	LEU	0	-0.010	0.001	51.069	0.064	0.064	0.000	0.000	0.000	0.000
470	A	479	TYR	0	0.015	-0.005	53.700	0.107	0.107	0.000	0.000	0.000	0.000
471	A	480	VAL	0	-0.018	0.003	49.462	0.029	0.029	0.000	0.000	0.000	0.000
472	A	481	ASP	-1	-0.789	-0.878	52.548	-5.768	-5.768	0.000	0.000	0.000	0.000
473	A	482	GLY	0	-0.019	-0.004	55.420	0.077	0.077	0.000	0.000	0.000	0.000
474	A	483	LEU	0	0.000	-0.008	52.149	0.049	0.049	0.000	0.000	0.000	0.000
475	A	484	GLU	-1	-0.840	-0.934	49.765	-6.401	-6.401	0.000	0.000	0.000	0.000
476	A	485	ARG	1	0.748	0.857	53.996	5.606	5.606	0.000	0.000	0.000	0.000
477	A	486	ALA	0	-0.021	0.005	57.251	0.082	0.082	0.000	0.000	0.000	0.000
478	A	487	GLY	0	0.013	0.008	55.517	0.032	0.032	0.000	0.000	0.000	0.000
479	A	488	LEU	0	-0.072	-0.031	49.319	-0.112	-0.112	0.000	0.000	0.000	0.000
480	A	489	VAL	0	0.000	0.004	47.101	0.024	0.024	0.000	0.000	0.000	0.000
481	A	490	VAL	0	0.023	0.005	44.869	-0.160	-0.160	0.000	0.000	0.000	0.000
482	A	491	SER	0	-0.030	-0.016	42.647	-0.083	-0.083	0.000	0.000	0.000	0.000
483	A	492	ALA	0	-0.019	-0.026	39.093	-0.199	-0.199	0.000	0.000	0.000	0.000
484	A	493	THR	0	0.057	0.036	40.490	0.161	0.161	0.000	0.000	0.000	0.000
485	A	494	THR	0	-0.026	0.007	37.041	-0.153	-0.153	0.000	0.000	0.000	0.000
486	A	495	PRO	0	-0.038	-0.012	36.534	0.213	0.213	0.000	0.000	0.000	0.000
487	A	496	GLY	0	0.064	0.024	38.132	0.194	0.194	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.082	-0.037	32.261	-0.378	-0.378	0.000	0.000	0.000	0.000
489	A	498	ARG	1	0.913	0.953	33.230	9.360	9.360	0.000	0.000	0.000	0.000
490	A	499	GLY	0	0.031	0.024	36.708	0.127	0.127	0.000	0.000	0.000	0.000
491	A	500	ARG	1	0.776	0.861	39.167	8.013	8.013	0.000	0.000	0.000	0.000
492	A	501	GLY	0	0.025	-0.009	39.838	-0.192	-0.192	0.000	0.000	0.000	0.000
493	A	502	ALA	0	-0.014	-0.016	41.512	-0.096	-0.096	0.000	0.000	0.000	0.000
494	A	503	GLY	0	-0.001	0.000	42.272	0.182	0.182	0.000	0.000	0.000	0.000
495	A	504	LEU	0	-0.008	0.014	41.331	0.137	0.137	0.000	0.000	0.000	0.000
496	A	505	VAL	0	0.007	0.006	42.478	-0.152	-0.152	0.000	0.000	0.000	0.000
497	A	506	GLU	-1	-0.800	-0.888	37.253	-8.529	-8.529	0.000	0.000	0.000	0.000
498	A	507	ALA	0	-0.029	-0.023	39.796	-0.144	-0.144	0.000	0.000	0.000	0.000
499	A	508	ILE	0	-0.014	0.002	41.832	0.121	0.121	0.000	0.000	0.000	0.000
500	A	509	GLU	-1	-0.703	-0.842	43.861	-7.298	-7.298	0.000	0.000	0.000	0.000
501	A	510	LEU	0	0.042	0.033	46.732	0.133	0.133	0.000	0.000	0.000	0.000
502	A	511	LYS	1	0.842	0.892	46.888	6.553	6.553	0.000	0.000	0.000	0.000
503	A	512	ASP	-1	-0.854	-0.907	51.173	-5.809	-5.809	0.000	0.000	0.000	0.000
504	A	513	HIS	0	-0.087	-0.055	49.142	0.054	0.054	0.000	0.000	0.000	0.000
505	A	514	PRO	0	0.015	0.030	48.630	-0.089	-0.089	0.000	0.000	0.000	0.000
506	A	515	PHE	0	-0.029	-0.026	40.385	-0.191	-0.191	0.000	0.000	0.000	0.000
507	A	516	PHE	0	0.040	0.021	46.376	0.008	0.008	0.000	0.000	0.000	0.000
508	A	517	LEU	0	0.009	0.002	40.105	-0.011	-0.011	0.000	0.000	0.000	0.000
509	A	518	GLY	0	0.029	0.011	42.050	0.014	0.014	0.000	0.000	0.000	0.000
510	A	519	LEU	0	0.009	-0.009	36.441	-0.021	-0.021	0.000	0.000	0.000	0.000
511	A	520	GLN	0	-0.025	-0.018	39.831	0.053	0.053	0.000	0.000	0.000	0.000
512	A	521	SER	0	0.000	0.000	34.349	0.033	0.033	0.000	0.000	0.000	0.000
513	A	522	HIS	1	0.814	0.875	33.269	9.061	9.061	0.000	0.000	0.000	0.000
514	A	523	PRO	0	0.050	0.042	31.797	-0.354	-0.354	0.000	0.000	0.000	0.000
515	A	524	GLU	-1	-0.838	-0.908	31.099	-9.367	-9.367	0.000	0.000	0.000	0.000
516	A	525	PHE	0	-0.037	-0.023	28.280	-0.317	-0.317	0.000	0.000	0.000	0.000
517	A	526	LYS	1	0.819	0.891	24.563	11.775	11.775	0.000	0.000	0.000	0.000
518	A	527	SER	0	-0.012	0.014	25.947	-0.377	-0.377	0.000	0.000	0.000	0.000
519	A	528	ARG	1	0.807	0.888	20.097	14.052	14.052	0.000	0.000	0.000	0.000
520	A	529	PRO	0	-0.026	-0.019	23.112	0.417	0.417	0.000	0.000	0.000	0.000
521	A	530	MET	0	-0.019	-0.004	18.061	0.161	0.161	0.000	0.000	0.000	0.000
522	A	531	ARG	1	0.798	0.853	20.134	14.383	14.383	0.000	0.000	0.000	0.000
523	A	532	PRO	0	-0.002	0.007	25.580	0.048	0.048	0.000	0.000	0.000	0.000
524	A	533	SER	0	0.007	0.001	28.977	0.163	0.163	0.000	0.000	0.000	0.000
525	A	534	PRO	0	0.035	0.017	30.568	0.237	0.237	0.000	0.000	0.000	0.000
526	A	535	PRO	0	0.043	0.019	33.449	0.252	0.252	0.000	0.000	0.000	0.000
527	A	536	PHE	0	0.062	0.016	33.679	0.236	0.236	0.000	0.000	0.000	0.000
528	A	537	VAL	0	-0.043	-0.021	32.439	0.102	0.102	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.059	0.023	35.535	0.149	0.149	0.000	0.000	0.000	0.000
530	A	539	PHE	0	-0.004	0.008	38.839	0.171	0.171	0.000	0.000	0.000	0.000
531	A	540	VAL	0	-0.001	-0.012	37.176	0.166	0.166	0.000	0.000	0.000	0.000
532	A	541	GLU	-1	-0.813	-0.863	39.087	-7.728	-7.728	0.000	0.000	0.000	0.000
533	A	542	ALA	0	-0.004	-0.008	40.714	0.187	0.187	0.000	0.000	0.000	0.000
534	A	543	ALA	0	0.005	0.010	42.723	0.182	0.182	0.000	0.000	0.000	0.000
535	A	544	LEU	0	-0.064	-0.047	39.990	0.137	0.137	0.000	0.000	0.000	0.000
536	A	545	ALA	0	-0.048	-0.014	44.241	0.114	0.114	0.000	0.000	0.000	0.000
537	A	546	TYR	0	0.012	-0.003	46.731	0.142	0.142	0.000	0.000	0.000	0.000
538	A	547	GLN	0	-0.050	-0.012	46.953	0.001	0.001	0.000	0.000	0.000	0.000
539	A	548	GLU	-1	-0.990	-0.977	48.913	-6.067	-6.067	0.000	0.000	0.000	0.000

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