FMO DATABASE

FMODB ID: 7614K

Calculation Name: 1EA9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EA9

Chain ID: C

ChEMBL ID:

UniProt ID: Q59226

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	583
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13544867.277047
FMO2-HF: Nuclear repulsion	13308201.2582
FMO2-HF: Total energy	-236666.018847
FMO2-MP2: Total energy	-237363.127735

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-23.185	-21.896	29.562	-8.21	-22.638	-0.058

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	3	LEU	0	0.036	0.017	2.887	-3.330	-0.861	0.085	-0.876	-1.678	0.003
4	C	4	GLU	-1	-0.937	-0.960	4.799	1.252	1.456	-0.001	-0.022	-0.181	0.000
5	C	5	ALA	0	-0.030	-0.007	6.509	0.027	0.027	0.000	0.000	0.000	0.000
6	C	6	VAL	0	0.016	-0.005	5.396	0.029	0.029	0.000	0.000	0.000	0.000
7	C	7	TYR	0	-0.061	-0.030	8.199	-0.025	-0.025	0.000	0.000	0.000	0.000
8	C	8	HIS	0	0.016	-0.002	11.819	-0.001	-0.001	0.000	0.000	0.000	0.000
9	C	9	ARG	1	0.923	0.979	14.300	-0.182	-0.182	0.000	0.000	0.000	0.000
10	C	10	PRO	0	0.037	0.002	17.981	-0.015	-0.015	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.926	0.956	20.550	-0.113	-0.113	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.982	0.992	21.733	-0.108	-0.108	0.000	0.000	0.000	0.000
13	C	13	ASN	0	-0.081	-0.043	18.392	0.001	0.001	0.000	0.000	0.000	0.000
14	C	14	PHE	0	-0.062	-0.051	14.419	0.002	0.002	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.035	-0.002	17.864	0.015	0.015	0.000	0.000	0.000	0.000
16	C	16	TYR	0	0.006	0.028	20.378	-0.007	-0.007	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.061	0.029	23.738	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	18	TYR	0	-0.057	-0.021	25.993	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	19	ASN	0	0.094	0.047	27.653	0.002	0.002	0.000	0.000	0.000	0.000
20	C	20	GLY	0	0.032	-0.002	29.675	0.005	0.005	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.076	-0.070	29.414	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.038	0.014	24.787	0.001	0.001	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.043	-0.035	21.741	0.004	0.004	0.000	0.000	0.000	0.000
24	C	24	HIS	0	-0.001	0.021	20.600	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	25	LEU	0	-0.052	-0.030	15.802	0.016	0.016	0.000	0.000	0.000	0.000
26	C	26	ARG	1	0.879	0.961	15.484	-0.078	-0.078	0.000	0.000	0.000	0.000
27	C	27	ILE	0	-0.015	-0.013	9.091	0.036	0.036	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.921	0.979	10.552	-0.220	-0.220	0.000	0.000	0.000	0.000
29	C	29	THR	0	0.019	-0.004	5.463	0.045	0.045	0.000	0.000	0.000	0.000
30	C	30	LYS	1	1.010	1.018	6.225	0.190	0.190	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.878	0.962	7.789	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.831	-0.908	9.072	-0.353	-0.353	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.944	-0.971	3.245	-6.675	-4.793	0.183	-1.116	-0.949	-0.009
34	C	34	MET	0	0.018	-0.006	2.035	0.186	-3.614	9.533	-1.515	-4.219	0.004
35	C	35	THR	0	-0.039	0.047	4.091	-0.074	0.074	-0.001	-0.019	-0.127	0.000
36	C	36	ALA	0	0.010	0.001	4.890	0.259	0.259	0.000	0.000	0.000	0.000
37	C	37	VAL	0	0.005	0.039	5.170	0.205	0.318	-0.001	-0.004	-0.108	0.000
38	C	38	TYR	0	-0.018	0.004	7.525	-0.125	-0.125	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.068	0.006	10.321	0.144	0.144	0.000	0.000	0.000	0.000
40	C	40	LEU	0	-0.021	0.028	12.398	-0.059	-0.059	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.026	-0.001	14.096	0.036	0.036	0.000	0.000	0.000	0.000
42	C	42	GLY	0	0.111	0.027	17.712	-0.022	-0.022	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.785	-0.899	21.270	0.050	0.050	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.836	0.924	23.434	-0.085	-0.085	0.000	0.000	0.000	0.000
45	C	45	TYR	0	-0.046	-0.023	24.407	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	MET	0	-0.015	0.003	26.505	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	47	TRP	0	0.063	0.057	17.041	-0.003	-0.003	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.831	-0.945	22.461	0.006	0.006	0.000	0.000	0.000	0.000
49	C	49	HIS	0	-0.127	-0.088	23.316	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	50	THR	0	-0.071	-0.040	23.402	0.001	0.001	0.000	0.000	0.000	0.000
51	C	51	MET	0	-0.045	0.022	18.022	0.007	0.007	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.939	-0.966	18.318	-0.030	-0.030	0.000	0.000	0.000	0.000
53	C	53	TYR	0	-0.045	-0.040	10.158	0.006	0.006	0.000	0.000	0.000	0.000
54	C	54	VAL	0	0.039	0.012	14.688	-0.026	-0.026	0.000	0.000	0.000	0.000
55	C	55	PRO	0	-0.015	-0.021	12.644	0.039	0.039	0.000	0.000	0.000	0.000
56	C	56	MET	0	-0.014	0.034	10.945	-0.012	-0.012	0.000	0.000	0.000	0.000
57	C	57	THR	0	-0.006	-0.011	11.870	-0.055	-0.055	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.811	0.927	11.123	0.388	0.388	0.000	0.000	0.000	0.000
59	C	59	LEU	0	-0.020	-0.003	13.928	-0.010	-0.010	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.003	-0.015	15.839	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	61	THR	0	0.004	-0.022	13.076	0.003	0.003	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.863	-0.921	14.913	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.945	-0.983	15.860	0.009	0.009	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.068	-0.073	12.413	-0.029	-0.029	0.000	0.000	0.000	0.000
65	C	65	PHE	0	-0.063	-0.064	9.656	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	66	ASP	-1	-0.767	-0.830	8.956	-0.366	-0.366	0.000	0.000	0.000	0.000
67	C	67	TYR	0	-0.048	-0.035	10.634	0.103	0.103	0.000	0.000	0.000	0.000
68	C	68	TRP	0	-0.040	-0.032	7.593	0.074	0.074	0.000	0.000	0.000	0.000
69	C	69	GLU	-1	-0.875	-0.937	13.576	0.010	0.010	0.000	0.000	0.000	0.000
70	C	70	CYS	0	-0.009	-0.032	15.029	0.023	0.023	0.000	0.000	0.000	0.000
71	C	71	GLU	-1	-0.939	-0.951	17.218	0.005	0.005	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.032	0.012	19.875	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	73	THR	0	0.013	0.006	21.765	0.002	0.002	0.000	0.000	0.000	0.000
74	C	74	PRO	0	-0.054	-0.010	23.429	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	75	PRO	0	0.062	0.033	24.449	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	76	TYR	0	-0.073	-0.043	27.582	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	77	ARG	1	0.943	0.974	28.782	-0.017	-0.017	0.000	0.000	0.000	0.000
78	C	78	ARG	1	0.917	0.962	26.712	-0.036	-0.036	0.000	0.000	0.000	0.000
79	C	79	VAL	0	0.033	0.021	20.391	-0.005	-0.005	0.000	0.000	0.000	0.000
80	C	80	LYS	1	0.828	0.951	20.075	-0.116	-0.116	0.000	0.000	0.000	0.000
81	C	81	TYR	0	-0.032	-0.052	15.285	-0.030	-0.030	0.000	0.000	0.000	0.000
82	C	82	GLY	0	0.064	0.030	13.055	0.010	0.010	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.016	-0.022	9.239	-0.024	-0.024	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.067	-0.020	5.430	0.031	0.031	0.000	0.000	0.000	0.000
85	C	85	LEU	0	0.013	-0.015	3.331	-1.375	-0.557	0.428	-0.277	-0.969	0.003
86	C	86	GLN	0	0.021	-0.018	2.574	-2.553	-1.309	2.069	-0.904	-2.409	-0.014
87	C	87	GLN	0	0.023	-0.038	2.005	1.287	-4.694	14.744	-2.429	-6.334	-0.010
88	C	88	GLY	0	0.008	0.014	2.991	1.651	-0.221	0.001	2.169	-0.297	0.001
89	C	89	HIS	0	-0.034	-0.026	6.468	0.366	0.366	0.000	0.000	0.000	0.000
90	C	90	GLU	-1	-0.990	-0.989	2.485	-13.022	-8.815	1.645	-2.417	-3.434	-0.028
91	C	91	LYS	1	0.943	0.958	2.719	-1.389	-0.438	0.848	-0.661	-1.138	-0.008
92	C	92	ARG	1	0.941	0.967	3.388	-0.377	0.338	0.030	-0.126	-0.618	0.000
93	C	93	TRP	0	0.051	0.031	4.883	0.605	0.796	-0.001	-0.013	-0.177	0.000
94	C	94	MET	0	-0.081	-0.021	7.650	-0.018	-0.018	0.000	0.000	0.000	0.000
95	C	95	THR	0	-0.056	-0.022	9.597	-0.164	-0.164	0.000	0.000	0.000	0.000
96	C	96	GLU	-1	-0.901	-0.955	13.330	0.239	0.239	0.000	0.000	0.000	0.000
97	C	97	TYR	0	-0.120	-0.056	15.466	-0.027	-0.027	0.000	0.000	0.000	0.000
98	C	98	ASP	-1	-0.876	-0.930	12.122	0.352	0.352	0.000	0.000	0.000	0.000
99	C	99	PHE	0	-0.014	-0.017	7.183	0.097	0.097	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.024	0.019	9.247	-0.089	-0.089	0.000	0.000	0.000	0.000
101	C	101	THR	0	0.014	-0.003	8.339	0.090	0.090	0.000	0.000	0.000	0.000
102	C	102	GLU	-1	-0.990	-0.994	9.477	-0.213	-0.213	0.000	0.000	0.000	0.000
103	C	103	PRO	0	-0.013	-0.014	11.654	0.061	0.061	0.000	0.000	0.000	0.000
104	C	104	PRO	0	0.004	-0.010	11.758	-0.009	-0.009	0.000	0.000	0.000	0.000
105	C	105	ALA	0	0.003	0.019	14.946	-0.016	-0.016	0.000	0.000	0.000	0.000
106	C	106	ASN	0	-0.016	-0.007	18.490	0.002	0.002	0.000	0.000	0.000	0.000
107	C	107	PRO	0	0.055	0.009	18.981	0.020	0.020	0.000	0.000	0.000	0.000
108	C	108	ASP	-1	-0.877	-0.961	20.036	0.099	0.099	0.000	0.000	0.000	0.000
109	C	109	ARG	1	0.919	0.958	17.707	-0.172	-0.172	0.000	0.000	0.000	0.000
110	C	110	LEU	0	-0.037	0.020	15.006	0.041	0.041	0.000	0.000	0.000	0.000
111	C	111	PHE	0	0.078	0.024	12.629	-0.025	-0.025	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.804	-0.922	17.957	0.078	0.078	0.000	0.000	0.000	0.000
113	C	113	TYR	0	-0.050	-0.011	21.315	0.002	0.002	0.000	0.000	0.000	0.000
114	C	114	PRO	0	-0.066	-0.044	23.566	-0.010	-0.010	0.000	0.000	0.000	0.000
115	C	115	PHE	0	0.006	-0.013	26.996	-0.005	-0.005	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.029	0.030	26.923	0.001	0.001	0.000	0.000	0.000	0.000
117	C	117	ASN	0	-0.022	-0.009	29.838	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	118	PRO	0	-0.006	-0.021	33.088	0.001	0.001	0.000	0.000	0.000	0.000
119	C	119	VAL	0	-0.049	-0.011	34.659	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.878	-0.963	31.874	0.050	0.050	0.000	0.000	0.000	0.000
121	C	121	VAL	0	-0.049	-0.005	30.997	0.002	0.002	0.000	0.000	0.000	0.000
122	C	122	PHE	0	-0.009	0.032	29.766	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	123	GLN	0	-0.057	-0.031	32.220	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	124	PRO	0	0.005	0.016	32.859	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	125	PRO	0	0.026	0.002	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.019	0.011	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.028	-0.008	37.840	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.003	-0.004	36.307	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.933	0.968	33.568	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	130	ASP	-1	-0.908	-0.951	37.202	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.019	0.018	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	132	ILE	0	-0.037	-0.034	40.044	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	PHE	0	0.010	-0.013	41.168	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	TYR	0	-0.005	-0.039	43.045	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	GLN	0	0.020	0.009	43.285	0.002	0.002	0.000	0.000	0.000	0.000
136	C	136	ILE	0	0.010	0.003	45.973	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	137	PHE	0	0.027	-0.002	49.504	0.001	0.001	0.000	0.000	0.000	0.000
138	C	138	PRO	0	-0.052	-0.031	51.211	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.824	-0.912	54.446	0.012	0.012	0.000	0.000	0.000	0.000
140	C	140	ARG	1	0.880	1.004	54.062	-0.013	-0.013	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.024	0.019	53.830	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	142	ALA	0	-0.015	-0.015	56.056	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	143	ASN	0	0.024	-0.001	59.364	0.001	0.001	0.000	0.000	0.000	0.000
144	C	144	GLY	0	-0.039	0.005	62.661	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	ASP	-1	-0.937	-0.965	64.769	0.007	0.007	0.000	0.000	0.000	0.000
146	C	146	THR	0	-0.063	-0.044	66.447	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ARG	1	0.835	0.928	68.612	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	148	ASN	0	0.031	0.038	64.153	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.832	-0.928	64.391	0.012	0.012	0.000	0.000	0.000	0.000
150	C	150	PRO	0	-0.104	-0.055	67.144	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	151	GLU	-1	-0.947	-0.976	64.115	0.012	0.012	0.000	0.000	0.000	0.000
152	C	152	GLY	0	-0.012	-0.011	64.363	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.041	0.036	64.848	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	LEU	0	0.009	-0.010	61.064	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	-0.029	-0.022	58.954	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	TRP	0	0.064	0.031	58.895	0.000	0.000	0.000	0.000	0.000	0.000
157	C	157	GLY	0	0.005	-0.010	58.806	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.062	-0.056	57.269	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ALA	0	0.048	0.018	54.246	0.000	0.000	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.871	-0.918	53.653	0.012	0.012	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.141	-0.059	54.099	0.000	0.000	0.000	0.000	0.000	0.000
162	C	162	THR	0	0.011	0.038	54.334	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.048	0.038	55.267	0.001	0.001	0.000	0.000	0.000	0.000
164	C	164	SER	0	0.004	0.004	54.874	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	CYS	0	-0.088	-0.064	56.502	0.001	0.001	0.000	0.000	0.000	0.000
166	C	166	PHE	0	-0.016	-0.008	59.813	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	PHE	0	-0.045	-0.023	58.103	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	GLY	0	0.059	0.032	61.229	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	GLY	0	-0.035	-0.007	58.726	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	170	ASP	-1	-0.695	-0.870	59.711	0.008	0.008	0.000	0.000	0.000	0.000
171	C	171	LEU	0	0.009	-0.011	55.893	0.000	0.000	0.000	0.000	0.000	0.000
172	C	172	GLN	0	-0.003	-0.030	59.047	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	173	GLY	0	0.119	0.032	60.552	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	174	VAL	0	-0.113	-0.057	54.821	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	175	ILE	0	-0.089	-0.037	57.702	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.818	-0.865	59.936	0.004	0.004	0.000	0.000	0.000	0.000
177	C	177	HIS	1	0.835	0.922	57.845	-0.004	-0.004	0.000	0.000	0.000	0.000
178	C	178	LEU	0	0.116	0.047	54.868	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	ASP	-1	-0.892	-0.925	55.897	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	180	HIS	0	0.007	0.001	53.269	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	181	LEU	0	0.020	0.020	51.550	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.029	-0.017	52.079	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	183	LYS	1	0.888	0.958	53.493	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	LEU	0	-0.070	-0.043	47.709	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	GLY	0	-0.024	-0.014	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.009	-0.009	46.555	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	187	ASN	0	-0.060	0.000	44.342	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.026	0.017	44.120	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	VAL	0	0.011	0.013	46.237	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	TYR	0	-0.069	-0.073	44.059	0.001	0.001	0.000	0.000	0.000	0.000
191	C	191	PHE	0	0.031	0.004	46.224	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	192	THR	0	0.004	0.008	47.644	0.001	0.001	0.000	0.000	0.000	0.000
193	C	193	PRO	0	-0.086	-0.021	48.437	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	194	LEU	0	0.040	-0.020	50.870	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	195	PHE	0	-0.027	-0.004	52.080	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	196	LYS	1	0.908	0.940	55.688	-0.014	-0.014	0.000	0.000	0.000	0.000
197	C	197	ALA	0	0.030	0.043	55.744	0.001	0.001	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.057	-0.047	57.708	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.040	-0.034	54.960	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	ASN	0	-0.015	-0.015	54.436	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	HIS	0	0.085	0.036	50.985	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.853	0.933	52.930	-0.014	-0.014	0.000	0.000	0.000	0.000
203	C	203	TYR	0	-0.033	-0.032	46.192	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ASP	-1	-0.857	-0.897	51.012	0.022	0.022	0.000	0.000	0.000	0.000
205	C	205	THR	0	-0.067	-0.024	51.747	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	206	GLU	-1	-0.845	-0.958	54.675	0.017	0.017	0.000	0.000	0.000	0.000
207	C	207	ASP	-1	-0.825	-0.947	57.722	0.017	0.017	0.000	0.000	0.000	0.000
208	C	208	TYR	0	-0.060	-0.047	50.046	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	209	PHE	0	-0.079	-0.050	55.007	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	GLN	0	0.020	0.002	57.761	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	211	ILE	0	0.002	0.040	56.450	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	ASP	-1	-0.789	-0.897	58.653	0.013	0.013	0.000	0.000	0.000	0.000
213	C	213	PRO	0	0.003	-0.014	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	214	GLN	0	-0.018	0.007	60.645	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	215	PHE	0	-0.056	-0.025	55.810	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	GLY	0	0.022	0.007	61.185	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	217	ASP	-1	-0.871	-0.945	62.269	0.010	0.010	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.977	0.985	59.772	-0.010	-0.010	0.000	0.000	0.000	0.000
219	C	219	ASP	-1	-0.895	-0.938	60.189	0.008	0.008	0.000	0.000	0.000	0.000
220	C	220	THR	0	0.011	0.005	61.452	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	LEU	0	0.074	0.036	54.405	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	LYS	1	0.890	0.938	57.606	-0.008	-0.008	0.000	0.000	0.000	0.000
223	C	223	LYS	1	0.906	0.954	58.607	-0.006	-0.006	0.000	0.000	0.000	0.000
224	C	224	LEU	0	-0.013	-0.004	54.935	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	VAL	0	0.003	-0.003	53.283	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	226	ASP	-1	-0.866	-0.933	55.359	0.006	0.006	0.000	0.000	0.000	0.000
227	C	227	LEU	0	-0.008	0.011	57.425	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	CYS	0	-0.023	-0.043	52.471	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	229	HIS	0	-0.027	-0.033	49.886	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	230	GLU	-1	-0.942	-0.950	53.606	0.001	0.001	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.683	0.815	54.086	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	232	GLY	0	-0.011	0.000	51.042	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	233	ILE	0	-0.095	-0.024	48.727	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ARG	1	0.899	0.949	45.103	-0.006	-0.006	0.000	0.000	0.000	0.000
235	C	235	VAL	0	0.001	-0.021	48.020	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.052	0.000	42.471	0.001	0.001	0.000	0.000	0.000	0.000
237	C	237	LEU	0	0.051	0.023	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	238	ASP	-1	-0.716	-0.848	45.907	0.023	0.023	0.000	0.000	0.000	0.000
239	C	239	ALA	0	-0.001	-0.004	45.290	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	VAL	0	0.003	0.037	45.601	0.001	0.001	0.000	0.000	0.000	0.000
241	C	241	PHE	0	-0.066	-0.030	45.220	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	ASN	0	0.050	0.021	43.894	0.002	0.002	0.000	0.000	0.000	0.000
243	C	243	HIS	0	0.054	0.036	45.161	0.002	0.002	0.000	0.000	0.000	0.000
244	C	244	SER	0	-0.001	-0.014	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	245	GLY	0	0.074	0.039	52.570	0.000	0.000	0.000	0.000	0.000	0.000
246	C	246	ARG	1	0.873	0.940	55.067	-0.022	-0.022	0.000	0.000	0.000	0.000
247	C	247	THR	0	-0.047	-0.013	57.529	0.000	0.000	0.000	0.000	0.000	0.000
248	C	248	PHE	0	0.082	0.035	55.554	0.000	0.000	0.000	0.000	0.000	0.000
249	C	249	PRO	0	-0.003	-0.001	58.432	0.001	0.001	0.000	0.000	0.000	0.000
250	C	250	PRO	0	-0.029	-0.011	57.313	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	PHE	0	0.019	0.023	56.220	0.000	0.000	0.000	0.000	0.000	0.000
252	C	252	VAL	0	0.027	0.008	58.594	0.000	0.000	0.000	0.000	0.000	0.000
253	C	253	ASP	-1	-0.884	-0.959	61.762	0.022	0.022	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.074	0.012	57.839	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	LEU	0	-0.032	-0.002	59.313	0.000	0.000	0.000	0.000	0.000	0.000
256	C	256	LYS	1	0.824	0.905	62.263	-0.018	-0.018	0.000	0.000	0.000	0.000
257	C	257	ASN	0	-0.045	-0.026	64.475	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.023	0.013	62.679	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	GLU	-1	-0.946	-0.963	61.472	0.026	0.026	0.000	0.000	0.000	0.000
260	C	260	LYS	1	0.908	0.933	62.147	-0.020	-0.020	0.000	0.000	0.000	0.000
261	C	261	SER	0	0.029	0.041	61.326	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	262	LYS	1	0.916	0.965	61.641	-0.020	-0.020	0.000	0.000	0.000	0.000
263	C	263	TYR	0	-0.040	-0.020	58.218	0.000	0.000	0.000	0.000	0.000	0.000
264	C	264	LYS	1	0.971	0.998	56.058	-0.029	-0.029	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.897	-0.965	53.275	0.032	0.032	0.000	0.000	0.000	0.000
266	C	266	TRP	0	-0.004	0.001	52.559	0.001	0.001	0.000	0.000	0.000	0.000
267	C	267	PHE	0	-0.009	0.009	51.290	0.000	0.000	0.000	0.000	0.000	0.000
268	C	268	HIS	0	0.048	0.021	46.126	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	ILE	0	-0.024	-0.008	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	270	ARG	1	0.916	0.957	48.023	-0.037	-0.037	0.000	0.000	0.000	0.000
271	C	271	SER	0	-0.028	-0.013	53.282	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.026	-0.007	56.832	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	273	PRO	0	-0.009	0.003	60.183	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	274	LEU	0	0.006	-0.010	57.743	0.001	0.001	0.000	0.000	0.000	0.000
275	C	275	GLU	-1	-0.949	-0.980	59.345	0.024	0.024	0.000	0.000	0.000	0.000
276	C	276	VAL	0	0.009	0.012	55.101	0.001	0.001	0.000	0.000	0.000	0.000
277	C	277	VAL	0	-0.042	-0.040	57.573	0.000	0.000	0.000	0.000	0.000	0.000
278	C	278	ASP	-1	-0.918	-0.948	56.563	0.028	0.028	0.000	0.000	0.000	0.000
279	C	279	GLY	0	-0.045	0.008	55.254	0.001	0.001	0.000	0.000	0.000	0.000
280	C	280	ILE	0	0.023	-0.012	49.707	0.001	0.001	0.000	0.000	0.000	0.000
281	C	281	PRO	0	0.003	-0.023	51.133	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	282	THR	0	-0.051	0.028	52.116	0.002	0.002	0.000	0.000	0.000	0.000
283	C	283	TYR	0	-0.017	-0.030	52.131	0.000	0.000	0.000	0.000	0.000	0.000
284	C	284	ASP	-1	-0.919	-0.961	46.258	0.040	0.040	0.000	0.000	0.000	0.000
285	C	285	THR	0	-0.030	0.002	48.411	-0.001	-0.001	0.000	0.000	0.000	0.000
286	C	286	PHE	0	0.043	0.011	43.224	0.001	0.001	0.000	0.000	0.000	0.000
287	C	287	ALA	0	0.004	0.046	44.725	0.002	0.002	0.000	0.000	0.000	0.000
288	C	288	PHE	0	-0.025	-0.059	44.862	0.002	0.002	0.000	0.000	0.000	0.000
289	C	289	GLU	-1	-0.846	-0.906	48.978	0.024	0.024	0.000	0.000	0.000	0.000
290	C	290	PRO	0	0.017	-0.016	51.607	0.000	0.000	0.000	0.000	0.000	0.000
291	C	291	LEU	0	-0.100	-0.059	54.174	0.000	0.000	0.000	0.000	0.000	0.000
292	C	292	MET	0	0.050	0.022	48.541	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	293	PRO	0	-0.043	-0.006	50.384	0.002	0.002	0.000	0.000	0.000	0.000
294	C	294	LYS	1	0.948	0.984	43.004	-0.040	-0.040	0.000	0.000	0.000	0.000
295	C	295	LEU	0	-0.035	-0.033	48.535	0.000	0.000	0.000	0.000	0.000	0.000
296	C	296	ASN	0	0.037	0.026	47.391	0.003	0.003	0.000	0.000	0.000	0.000
297	C	297	THR	0	-0.061	-0.051	43.760	0.000	0.000	0.000	0.000	0.000	0.000
298	C	298	GLU	-1	-0.962	-0.973	44.853	0.043	0.043	0.000	0.000	0.000	0.000
299	C	299	HIS	0	-0.033	-0.015	46.406	0.000	0.000	0.000	0.000	0.000	0.000
300	C	300	PRO	0	-0.027	-0.019	50.190	0.000	0.000	0.000	0.000	0.000	0.000
301	C	301	ASP	-1	-0.887	-0.951	51.575	0.024	0.024	0.000	0.000	0.000	0.000
302	C	302	VAL	0	-0.012	-0.009	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
303	C	303	LYS	1	0.886	0.951	46.122	-0.036	-0.036	0.000	0.000	0.000	0.000
304	C	304	GLU	-1	-0.784	-0.900	49.751	0.022	0.022	0.000	0.000	0.000	0.000
305	C	305	TYR	0	-0.009	0.000	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
306	C	306	LEU	0	0.046	0.019	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000
307	C	307	LEU	0	-0.061	-0.005	46.697	0.000	0.000	0.000	0.000	0.000	0.000
308	C	308	LYS	1	0.881	0.909	49.765	-0.021	-0.021	0.000	0.000	0.000	0.000
309	C	309	ALA	0	-0.026	0.013	51.507	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	310	ALA	0	0.016	-0.008	47.549	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	311	GLU	-1	-0.888	-0.962	49.596	0.020	0.020	0.000	0.000	0.000	0.000
312	C	312	TYR	0	-0.039	-0.009	50.853	-0.001	-0.001	0.000	0.000	0.000	0.000
313	C	313	TRP	0	0.031	0.032	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	314	ILE	0	-0.027	0.003	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	315	ARG	1	0.863	0.941	51.376	-0.016	-0.016	0.000	0.000	0.000	0.000
316	C	316	GLU	-1	-0.996	-1.011	54.120	0.012	0.012	0.000	0.000	0.000	0.000
317	C	317	THR	0	-0.064	-0.041	53.997	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	318	GLY	0	0.017	0.012	52.993	-0.001	-0.001	0.000	0.000	0.000	0.000
319	C	319	ILE	0	-0.078	-0.029	49.319	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	320	ASP	-1	-0.804	-0.887	46.239	0.009	0.009	0.000	0.000	0.000	0.000
321	C	321	GLY	0	-0.001	-0.025	44.350	0.001	0.001	0.000	0.000	0.000	0.000
322	C	322	TRP	0	-0.064	-0.021	43.762	0.000	0.000	0.000	0.000	0.000	0.000
323	C	323	ARG	1	0.881	0.955	40.588	-0.023	-0.023	0.000	0.000	0.000	0.000
324	C	324	LEU	0	-0.063	-0.031	39.126	0.000	0.000	0.000	0.000	0.000	0.000
325	C	325	ASP	-1	-0.873	-0.938	41.035	0.030	0.030	0.000	0.000	0.000	0.000
326	C	326	VAL	0	0.036	0.020	39.964	0.000	0.000	0.000	0.000	0.000	0.000
327	C	327	ALA	0	0.037	0.015	37.716	0.000	0.000	0.000	0.000	0.000	0.000
328	C	328	ASN	0	-0.065	-0.019	35.010	0.000	0.000	0.000	0.000	0.000	0.000
329	C	329	GLU	-1	-0.931	-0.973	36.605	0.044	0.044	0.000	0.000	0.000	0.000
330	C	330	VAL	0	-0.039	-0.018	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
331	C	331	SER	0	-0.016	-0.014	39.276	0.001	0.001	0.000	0.000	0.000	0.000
332	C	332	HIS	0	0.059	0.013	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
333	C	333	GLN	0	-0.029	-0.015	37.658	0.002	0.002	0.000	0.000	0.000	0.000
334	C	334	PHE	0	0.049	0.030	40.075	-0.001	-0.001	0.000	0.000	0.000	0.000
335	C	335	TRP	0	0.045	0.024	37.919	-0.003	-0.003	0.000	0.000	0.000	0.000
336	C	336	ARG	1	0.809	0.922	33.575	-0.057	-0.057	0.000	0.000	0.000	0.000
337	C	337	GLU	-1	-0.949	-0.991	39.483	0.033	0.033	0.000	0.000	0.000	0.000
338	C	338	PHE	0	0.028	0.014	41.368	-0.002	-0.002	0.000	0.000	0.000	0.000
339	C	339	ARG	1	0.852	0.943	34.447	-0.037	-0.037	0.000	0.000	0.000	0.000
340	C	340	ARG	1	0.953	0.960	41.672	-0.031	-0.031	0.000	0.000	0.000	0.000
341	C	341	VAL	0	0.043	0.031	43.222	-0.002	-0.002	0.000	0.000	0.000	0.000
342	C	342	VAL	0	-0.003	-0.004	43.239	-0.002	-0.002	0.000	0.000	0.000	0.000
343	C	343	LYS	1	0.797	0.926	39.757	-0.024	-0.024	0.000	0.000	0.000	0.000
344	C	344	GLN	0	-0.082	-0.038	44.831	0.000	0.000	0.000	0.000	0.000	0.000
345	C	345	ALA	0	-0.011	0.000	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
346	C	346	ASN	0	0.028	0.000	46.947	-0.001	-0.001	0.000	0.000	0.000	0.000
347	C	347	PRO	0	0.057	0.036	43.856	0.001	0.001	0.000	0.000	0.000	0.000
348	C	348	ASP	-1	-0.955	-0.990	42.791	0.012	0.012	0.000	0.000	0.000	0.000
349	C	349	ALA	0	0.005	0.023	43.341	0.000	0.000	0.000	0.000	0.000	0.000
350	C	350	TYR	0	-0.024	-0.025	36.423	0.001	0.001	0.000	0.000	0.000	0.000
351	C	351	ILE	0	-0.003	-0.005	38.591	0.000	0.000	0.000	0.000	0.000	0.000
352	C	352	LEU	0	-0.015	0.027	37.129	0.002	0.002	0.000	0.000	0.000	0.000
353	C	353	GLY	0	0.070	0.016	37.167	0.000	0.000	0.000	0.000	0.000	0.000
354	C	354	GLU	-1	-0.796	-0.927	37.043	0.028	0.028	0.000	0.000	0.000	0.000
355	C	355	VAL	0	-0.028	-0.018	31.817	0.003	0.003	0.000	0.000	0.000	0.000
356	C	356	TRP	0	-0.068	-0.057	33.304	0.000	0.000	0.000	0.000	0.000	0.000
357	C	357	HIS	0	-0.041	-0.016	29.358	-0.001	-0.001	0.000	0.000	0.000	0.000
358	C	358	GLU	-1	-0.861	-0.955	23.765	0.076	0.076	0.000	0.000	0.000	0.000
359	C	359	SER	0	0.034	-0.012	27.181	0.002	0.002	0.000	0.000	0.000	0.000
360	C	360	SER	0	0.005	-0.001	24.583	0.000	0.000	0.000	0.000	0.000	0.000
361	C	361	ILE	0	-0.049	-0.019	26.442	0.002	0.002	0.000	0.000	0.000	0.000
362	C	362	TRP	0	0.061	0.030	28.818	0.000	0.000	0.000	0.000	0.000	0.000
363	C	363	LEU	0	-0.046	-0.029	28.539	-0.005	-0.005	0.000	0.000	0.000	0.000
364	C	364	GLU	-1	-0.744	-0.877	26.369	0.090	0.090	0.000	0.000	0.000	0.000
365	C	365	GLY	0	-0.088	-0.047	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
366	C	366	ASP	-1	-0.797	-0.927	32.354	0.056	0.056	0.000	0.000	0.000	0.000
367	C	367	GLN	0	-0.071	-0.045	33.516	-0.004	-0.004	0.000	0.000	0.000	0.000
368	C	368	PHE	0	0.030	0.010	34.192	-0.003	-0.003	0.000	0.000	0.000	0.000
369	C	369	ASP	-1	-0.806	-0.888	34.815	0.027	0.027	0.000	0.000	0.000	0.000
370	C	370	ALA	0	-0.012	-0.015	33.267	-0.001	-0.001	0.000	0.000	0.000	0.000
371	C	371	VAL	0	0.027	-0.001	31.570	0.002	0.002	0.000	0.000	0.000	0.000
372	C	372	MET	0	0.007	0.049	34.624	-0.004	-0.004	0.000	0.000	0.000	0.000
373	C	373	ASN	0	-0.044	0.017	28.744	0.003	0.003	0.000	0.000	0.000	0.000
374	C	374	TYR	0	0.113	0.039	31.831	-0.003	-0.003	0.000	0.000	0.000	0.000
375	C	375	PRO	0	0.039	0.024	27.176	-0.002	-0.002	0.000	0.000	0.000	0.000
376	C	376	PHE	0	0.029	-0.017	28.632	-0.003	-0.003	0.000	0.000	0.000	0.000
377	C	377	THR	0	-0.026	0.007	29.557	-0.002	-0.002	0.000	0.000	0.000	0.000
378	C	378	ASN	0	-0.068	-0.037	28.898	-0.002	-0.002	0.000	0.000	0.000	0.000
379	C	379	ALA	0	-0.020	-0.004	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
380	C	380	VAL	0	0.038	-0.007	29.459	-0.003	-0.003	0.000	0.000	0.000	0.000
381	C	381	LEU	0	-0.016	0.019	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
382	C	382	ASP	-1	-0.889	-0.944	30.451	0.020	0.020	0.000	0.000	0.000	0.000
383	C	383	PHE	0	-0.077	-0.046	30.066	-0.003	-0.003	0.000	0.000	0.000	0.000
384	C	384	PHE	0	-0.032	-0.049	31.831	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	385	ILE	0	-0.025	-0.019	35.262	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	386	HIS	0	0.030	0.019	34.578	-0.002	-0.002	0.000	0.000	0.000	0.000
387	C	387	GLN	0	-0.104	-0.037	33.827	0.001	0.001	0.000	0.000	0.000	0.000
388	C	388	ILE	0	-0.026	-0.010	31.222	0.000	0.000	0.000	0.000	0.000	0.000
389	C	389	ALA	0	-0.042	-0.006	27.599	0.001	0.001	0.000	0.000	0.000	0.000
390	C	390	ASP	-1	-0.835	-0.926	25.464	-0.024	-0.024	0.000	0.000	0.000	0.000
391	C	391	ALA	0	0.022	0.028	26.640	0.001	0.001	0.000	0.000	0.000	0.000
392	C	392	GLU	-1	-0.798	-0.908	21.215	-0.046	-0.046	0.000	0.000	0.000	0.000
393	C	393	LYS	1	0.979	1.025	22.156	-0.015	-0.015	0.000	0.000	0.000	0.000
394	C	394	PHE	0	0.045	0.048	23.604	0.005	0.005	0.000	0.000	0.000	0.000
395	C	395	SER	0	-0.044	-0.065	21.952	-0.001	-0.001	0.000	0.000	0.000	0.000
396	C	396	PHE	0	-0.037	-0.024	17.661	0.002	0.002	0.000	0.000	0.000	0.000
397	C	397	MET	0	-0.073	-0.045	20.572	0.009	0.009	0.000	0.000	0.000	0.000
398	C	398	LEU	0	-0.051	-0.014	23.229	0.009	0.009	0.000	0.000	0.000	0.000
399	C	399	GLY	0	0.081	0.014	19.139	-0.007	-0.007	0.000	0.000	0.000	0.000
400	C	400	LYS	1	0.894	0.950	17.959	-0.058	-0.058	0.000	0.000	0.000	0.000
401	C	401	GLN	0	-0.029	-0.029	19.590	0.014	0.014	0.000	0.000	0.000	0.000
402	C	402	LEU	0	-0.027	0.033	20.534	0.003	0.003	0.000	0.000	0.000	0.000
403	C	403	ALA	0	0.021	0.003	17.762	0.003	0.003	0.000	0.000	0.000	0.000
404	C	404	GLY	0	0.029	0.024	19.751	0.013	0.013	0.000	0.000	0.000	0.000
405	C	405	TYR	0	0.022	0.035	21.168	0.010	0.010	0.000	0.000	0.000	0.000
406	C	406	PRO	0	0.053	0.016	22.789	-0.001	-0.001	0.000	0.000	0.000	0.000
407	C	407	ARG	1	0.865	0.949	22.432	-0.009	-0.009	0.000	0.000	0.000	0.000
408	C	408	GLN	0	0.081	0.047	25.283	-0.005	-0.005	0.000	0.000	0.000	0.000
409	C	409	ALA	0	0.074	0.024	28.066	-0.004	-0.004	0.000	0.000	0.000	0.000
410	C	410	SER	0	0.003	-0.023	25.465	-0.002	-0.002	0.000	0.000	0.000	0.000
411	C	411	GLU	-1	-0.907	-0.966	27.860	0.000	0.000	0.000	0.000	0.000	0.000
412	C	412	VAL	0	-0.084	-0.022	30.288	-0.003	-0.003	0.000	0.000	0.000	0.000
413	C	413	MET	0	-0.041	0.005	29.009	0.003	0.003	0.000	0.000	0.000	0.000
414	C	414	PHE	0	0.025	0.030	32.389	-0.004	-0.004	0.000	0.000	0.000	0.000
415	C	415	ASN	0	0.008	-0.018	30.354	0.005	0.005	0.000	0.000	0.000	0.000
416	C	416	LEU	0	0.023	0.022	34.328	-0.003	-0.003	0.000	0.000	0.000	0.000
417	C	417	LEU	0	-0.056	-0.054	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
418	C	418	ASP	-1	-0.846	-0.925	37.653	0.009	0.009	0.000	0.000	0.000	0.000
419	C	419	SER	0	-0.009	-0.009	40.812	0.000	0.000	0.000	0.000	0.000	0.000
420	C	420	HIS	1	0.918	0.968	43.165	-0.019	-0.019	0.000	0.000	0.000	0.000
421	C	421	ASP	-1	-0.849	-0.926	41.956	0.024	0.024	0.000	0.000	0.000	0.000
422	C	422	THR	0	-0.055	-0.021	39.079	0.001	0.001	0.000	0.000	0.000	0.000
423	C	423	ALA	0	0.055	0.023	42.276	-0.001	-0.001	0.000	0.000	0.000	0.000
424	C	424	ARG	1	0.727	0.848	42.989	-0.008	-0.008	0.000	0.000	0.000	0.000
425	C	425	LEU	0	0.002	0.006	38.713	0.000	0.000	0.000	0.000	0.000	0.000
426	C	426	LEU	0	-0.015	-0.031	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
427	C	427	THR	0	0.057	0.022	45.029	-0.001	-0.001	0.000	0.000	0.000	0.000
428	C	428	GLN	0	-0.018	0.010	38.746	0.001	0.001	0.000	0.000	0.000	0.000
429	C	429	ALA	0	-0.097	-0.033	41.594	0.000	0.000	0.000	0.000	0.000	0.000
430	C	430	ASP	-1	-0.839	-0.926	42.623	0.007	0.007	0.000	0.000	0.000	0.000
431	C	431	GLY	0	-0.057	-0.024	46.384	-0.001	-0.001	0.000	0.000	0.000	0.000
432	C	432	ASP	-1	-0.817	-0.894	43.979	-0.007	-0.007	0.000	0.000	0.000	0.000
433	C	433	LYS	1	0.917	0.929	44.344	0.001	0.001	0.000	0.000	0.000	0.000
434	C	434	ARG	1	0.763	0.896	43.269	0.007	0.007	0.000	0.000	0.000	0.000
435	C	435	LYS	1	0.962	0.982	39.239	0.000	0.000	0.000	0.000	0.000	0.000
436	C	436	MET	0	-0.010	0.024	39.741	-0.001	-0.001	0.000	0.000	0.000	0.000
437	C	437	LYS	1	0.942	0.966	40.407	0.008	0.008	0.000	0.000	0.000	0.000
438	C	438	LEU	0	-0.035	0.018	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	439	ALA	0	0.035	0.030	36.106	-0.001	-0.001	0.000	0.000	0.000	0.000
440	C	440	VAL	0	0.016	-0.015	36.738	0.000	0.000	0.000	0.000	0.000	0.000
441	C	441	LEU	0	0.038	0.026	36.562	0.000	0.000	0.000	0.000	0.000	0.000
442	C	442	PHE	0	0.045	0.071	28.351	-0.001	-0.001	0.000	0.000	0.000	0.000
443	C	443	GLN	0	0.074	0.033	33.787	0.002	0.002	0.000	0.000	0.000	0.000
444	C	444	PHE	0	-0.055	-0.036	35.362	0.001	0.001	0.000	0.000	0.000	0.000
445	C	445	THR	0	-0.105	-0.102	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
446	C	446	TYR	0	-0.027	0.018	25.170	-0.001	-0.001	0.000	0.000	0.000	0.000
447	C	447	PHE	0	-0.027	-0.023	25.494	0.000	0.000	0.000	0.000	0.000	0.000
448	C	448	GLY	0	0.023	0.022	31.400	0.003	0.003	0.000	0.000	0.000	0.000
449	C	449	THR	0	-0.051	-0.043	33.012	-0.002	-0.002	0.000	0.000	0.000	0.000
450	C	450	PRO	0	-0.027	0.011	36.326	0.001	0.001	0.000	0.000	0.000	0.000
451	C	451	CYS	0	-0.035	-0.035	37.956	0.001	0.001	0.000	0.000	0.000	0.000
452	C	452	ILE	0	0.006	0.001	40.791	0.000	0.000	0.000	0.000	0.000	0.000
453	C	453	TYR	0	0.004	0.024	43.792	0.001	0.001	0.000	0.000	0.000	0.000
454	C	454	TYR	0	0.047	-0.019	45.518	-0.001	-0.001	0.000	0.000	0.000	0.000
455	C	455	GLY	0	0.029	-0.012	49.106	0.001	0.001	0.000	0.000	0.000	0.000
456	C	456	ASP	-1	-0.719	-0.876	45.687	0.006	0.006	0.000	0.000	0.000	0.000
457	C	457	GLU	-1	-0.837	-0.897	48.099	0.001	0.001	0.000	0.000	0.000	0.000
458	C	458	VAL	0	0.015	0.020	49.137	-0.001	-0.001	0.000	0.000	0.000	0.000
459	C	459	GLY	0	-0.001	0.001	49.869	0.000	0.000	0.000	0.000	0.000	0.000
460	C	460	LEU	0	-0.131	-0.043	49.720	0.000	0.000	0.000	0.000	0.000	0.000
461	C	461	ASP	-1	-0.914	-0.964	49.123	0.007	0.007	0.000	0.000	0.000	0.000
462	C	462	GLY	0	-0.017	-0.009	48.485	0.000	0.000	0.000	0.000	0.000	0.000
463	C	463	GLY	0	0.053	-0.003	47.519	0.000	0.000	0.000	0.000	0.000	0.000
464	C	464	HIS	0	0.041	0.045	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
465	C	465	ASP	-1	-0.803	-0.927	47.140	0.020	0.020	0.000	0.000	0.000	0.000
466	C	466	PRO	0	-0.034	-0.030	48.720	-0.001	-0.001	0.000	0.000	0.000	0.000
467	C	467	GLY	0	0.082	0.047	50.880	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	468	CYS	0	-0.078	-0.011	46.789	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	469	ARG	1	0.862	0.941	47.036	-0.019	-0.019	0.000	0.000	0.000	0.000
470	C	470	LYS	1	0.886	0.937	51.133	-0.007	-0.007	0.000	0.000	0.000	0.000
471	C	471	CYS	0	-0.071	-0.024	53.696	0.000	0.000	0.000	0.000	0.000	0.000
472	C	472	MET	0	0.034	0.053	53.158	0.000	0.000	0.000	0.000	0.000	0.000
473	C	473	GLU	-1	-0.931	-1.004	56.155	0.003	0.003	0.000	0.000	0.000	0.000
474	C	474	TRP	0	-0.053	-0.061	56.236	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	475	ASP	-1	-0.886	-0.933	60.409	0.001	0.001	0.000	0.000	0.000	0.000
476	C	476	GLU	-1	-0.978	-1.006	60.658	-0.001	-0.001	0.000	0.000	0.000	0.000
477	C	477	THR	0	-0.066	-0.012	60.604	-0.001	-0.001	0.000	0.000	0.000	0.000
478	C	478	LYS	1	0.924	0.987	54.955	-0.003	-0.003	0.000	0.000	0.000	0.000
479	C	479	HIS	0	0.016	-0.019	56.220	0.000	0.000	0.000	0.000	0.000	0.000
480	C	480	ASP	-1	-0.837	-0.899	51.990	-0.004	-0.004	0.000	0.000	0.000	0.000
481	C	481	LYS	1	0.981	0.989	52.456	0.005	0.005	0.000	0.000	0.000	0.000
482	C	482	ASP	-1	-0.934	-0.978	50.442	-0.010	-0.010	0.000	0.000	0.000	0.000
483	C	483	LEU	0	-0.051	0.003	46.574	-0.001	-0.001	0.000	0.000	0.000	0.000
484	C	484	PHE	0	0.031	0.015	48.357	0.000	0.000	0.000	0.000	0.000	0.000
485	C	485	ALA	0	-0.080	-0.051	49.497	0.000	0.000	0.000	0.000	0.000	0.000
486	C	486	PHE	0	0.015	0.052	41.444	-0.001	-0.001	0.000	0.000	0.000	0.000
487	C	487	TYR	0	0.056	0.032	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
488	C	488	GLN	0	0.054	0.011	45.601	-0.001	-0.001	0.000	0.000	0.000	0.000
489	C	489	THR	0	-0.029	-0.031	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
490	C	490	VAL	0	0.038	0.009	40.781	-0.001	-0.001	0.000	0.000	0.000	0.000
491	C	491	ILE	0	-0.052	0.005	42.034	0.000	0.000	0.000	0.000	0.000	0.000
492	C	492	ARG	1	0.942	0.953	43.260	0.006	0.006	0.000	0.000	0.000	0.000
493	C	493	LEU	0	-0.005	0.020	39.582	-0.001	-0.001	0.000	0.000	0.000	0.000
494	C	494	ARG	1	0.798	0.913	34.328	0.006	0.006	0.000	0.000	0.000	0.000
495	C	495	GLN	0	-0.060	-0.039	39.810	-0.001	-0.001	0.000	0.000	0.000	0.000
496	C	496	ALA	0	-0.091	-0.021	42.029	-0.001	-0.001	0.000	0.000	0.000	0.000
497	C	497	HIS	1	0.799	0.890	37.670	0.023	0.023	0.000	0.000	0.000	0.000
498	C	498	ALA	0	0.088	0.039	36.063	0.003	0.003	0.000	0.000	0.000	0.000
499	C	499	ALA	0	0.088	0.065	32.472	0.002	0.002	0.000	0.000	0.000	0.000
500	C	500	LEU	0	-0.005	-0.012	32.324	0.000	0.000	0.000	0.000	0.000	0.000
501	C	501	ARG	1	0.815	0.923	34.063	0.013	0.013	0.000	0.000	0.000	0.000
502	C	502	THR	0	-0.011	-0.037	31.543	0.003	0.003	0.000	0.000	0.000	0.000
503	C	503	GLY	0	0.070	0.045	30.456	0.000	0.000	0.000	0.000	0.000	0.000
504	C	504	THR	0	-0.067	-0.028	25.341	0.002	0.002	0.000	0.000	0.000	0.000
505	C	505	PHE	0	0.039	-0.018	24.518	0.004	0.004	0.000	0.000	0.000	0.000
506	C	506	LYS	1	0.909	0.982	21.567	0.104	0.104	0.000	0.000	0.000	0.000
507	C	507	PHE	0	0.060	-0.009	22.876	0.009	0.009	0.000	0.000	0.000	0.000
508	C	508	LEU	0	-0.095	-0.040	23.634	-0.013	-0.013	0.000	0.000	0.000	0.000
509	C	509	THR	0	-0.001	-0.002	25.642	-0.001	-0.001	0.000	0.000	0.000	0.000
510	C	510	ALA	0	0.011	-0.016	22.992	0.006	0.006	0.000	0.000	0.000	0.000
511	C	511	GLU	-1	-0.880	-0.927	23.358	-0.076	-0.076	0.000	0.000	0.000	0.000
512	C	512	LYS	1	0.911	0.936	18.875	0.055	0.055	0.000	0.000	0.000	0.000
513	C	513	ASN	0	-0.011	0.018	24.244	0.009	0.009	0.000	0.000	0.000	0.000
514	C	514	SER	0	-0.018	-0.004	27.550	0.000	0.000	0.000	0.000	0.000	0.000
515	C	515	ARG	1	0.918	0.942	29.553	0.018	0.018	0.000	0.000	0.000	0.000
516	C	516	GLN	0	-0.021	-0.023	30.964	0.000	0.000	0.000	0.000	0.000	0.000
517	C	517	ILE	0	0.001	0.012	27.136	-0.005	-0.005	0.000	0.000	0.000	0.000
518	C	518	ALA	0	0.038	0.022	28.771	0.003	0.003	0.000	0.000	0.000	0.000
519	C	519	TYR	0	0.014	0.003	27.340	-0.006	-0.006	0.000	0.000	0.000	0.000
520	C	520	LEU	0	-0.092	-0.034	27.050	0.001	0.001	0.000	0.000	0.000	0.000
521	C	521	ARG	1	0.812	0.911	27.657	0.023	0.023	0.000	0.000	0.000	0.000
522	C	522	GLU	-1	-0.888	-0.927	28.169	-0.066	-0.066	0.000	0.000	0.000	0.000
523	C	523	ASP	-1	-0.797	-0.897	30.304	-0.025	-0.025	0.000	0.000	0.000	0.000
524	C	524	ASP	-1	-1.011	-0.999	32.553	-0.048	-0.048	0.000	0.000	0.000	0.000
525	C	525	GLN	0	0.008	0.012	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
526	C	526	ASP	-1	-0.870	-0.931	35.969	-0.031	-0.031	0.000	0.000	0.000	0.000
527	C	527	THR	0	0.038	-0.034	31.017	0.001	0.001	0.000	0.000	0.000	0.000
528	C	528	ILE	0	-0.085	-0.016	32.545	0.000	0.000	0.000	0.000	0.000	0.000
529	C	529	LEU	0	-0.046	-0.039	31.763	-0.004	-0.004	0.000	0.000	0.000	0.000
530	C	530	VAL	0	0.011	0.011	32.354	0.003	0.003	0.000	0.000	0.000	0.000
531	C	531	VAL	0	-0.006	-0.025	32.291	-0.005	-0.005	0.000	0.000	0.000	0.000
532	C	532	MET	0	-0.033	0.008	32.281	0.005	0.005	0.000	0.000	0.000	0.000
533	C	533	ASN	0	-0.073	-0.017	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
534	C	534	ASN	0	0.065	0.030	33.363	0.003	0.003	0.000	0.000	0.000	0.000
535	C	535	ASP	-1	-0.855	-0.887	35.892	-0.025	-0.025	0.000	0.000	0.000	0.000
536	C	536	LYS	1	0.880	0.938	37.697	0.009	0.009	0.000	0.000	0.000	0.000
537	C	537	ALA	0	0.016	-0.011	40.462	0.001	0.001	0.000	0.000	0.000	0.000
538	C	538	GLY	0	0.065	0.043	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
539	C	539	HIS	0	-0.028	-0.027	33.971	-0.003	-0.003	0.000	0.000	0.000	0.000
540	C	540	THR	0	-0.080	-0.034	37.460	0.000	0.000	0.000	0.000	0.000	0.000
541	C	541	LEU	0	0.016	0.014	32.567	-0.002	-0.002	0.000	0.000	0.000	0.000
542	C	542	THR	0	-0.014	-0.024	32.003	0.002	0.002	0.000	0.000	0.000	0.000
543	C	543	LEU	0	0.024	0.022	28.865	-0.005	-0.005	0.000	0.000	0.000	0.000
544	C	544	PRO	0	-0.012	0.005	26.264	0.005	0.005	0.000	0.000	0.000	0.000
545	C	545	VAL	0	0.039	0.015	28.691	0.001	0.001	0.000	0.000	0.000	0.000
546	C	546	ARG	1	0.925	0.953	22.981	0.097	0.097	0.000	0.000	0.000	0.000
547	C	547	HIS	0	0.014	-0.017	29.786	0.008	0.008	0.000	0.000	0.000	0.000
548	C	548	ALA	0	-0.030	0.005	31.051	0.003	0.003	0.000	0.000	0.000	0.000
549	C	549	GLN	0	0.016	0.020	31.522	0.001	0.001	0.000	0.000	0.000	0.000
550	C	550	TRP	0	0.017	0.020	35.310	0.001	0.001	0.000	0.000	0.000	0.000
551	C	551	THR	0	-0.056	-0.038	38.416	0.001	0.001	0.000	0.000	0.000	0.000
552	C	552	HIS	0	-0.019	-0.014	33.788	-0.006	-0.006	0.000	0.000	0.000	0.000
553	C	553	LEU	0	0.053	0.034	38.952	0.001	0.001	0.000	0.000	0.000	0.000
554	C	554	TRP	0	-0.038	-0.039	41.279	-0.001	-0.001	0.000	0.000	0.000	0.000
555	C	555	GLN	0	0.060	0.022	39.727	0.001	0.001	0.000	0.000	0.000	0.000
556	C	556	ASP	-1	-0.891	-0.926	42.858	-0.019	-0.019	0.000	0.000	0.000	0.000
557	C	557	ASP	-1	-0.941	-0.978	45.427	-0.021	-0.021	0.000	0.000	0.000	0.000
558	C	558	VAL	0	-0.078	-0.050	46.079	0.000	0.000	0.000	0.000	0.000	0.000
559	C	559	LEU	0	-0.006	0.022	44.609	-0.001	-0.001	0.000	0.000	0.000	0.000
560	C	560	THR	0	-0.073	-0.052	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
561	C	561	ALA	0	-0.028	-0.003	39.698	0.000	0.000	0.000	0.000	0.000	0.000
562	C	562	ALA	0	0.030	-0.004	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
563	C	563	HIS	0	0.017	-0.014	34.445	0.002	0.002	0.000	0.000	0.000	0.000
564	C	564	GLY	0	-0.002	0.007	36.340	-0.002	-0.002	0.000	0.000	0.000	0.000
565	C	565	GLN	0	-0.026	-0.001	35.311	0.002	0.002	0.000	0.000	0.000	0.000
566	C	566	LEU	0	-0.008	0.005	30.609	0.000	0.000	0.000	0.000	0.000	0.000
567	C	567	THR	0	-0.076	-0.072	30.210	-0.006	-0.006	0.000	0.000	0.000	0.000
568	C	568	VAL	0	0.071	0.070	32.693	0.004	0.004	0.000	0.000	0.000	0.000
569	C	569	LYS	1	0.947	0.978	34.598	0.047	0.047	0.000	0.000	0.000	0.000
570	C	570	LEU	0	0.036	0.015	35.355	0.002	0.002	0.000	0.000	0.000	0.000
571	C	571	PRO	0	0.000	-0.007	37.470	0.000	0.000	0.000	0.000	0.000	0.000
572	C	572	ALA	0	0.052	0.022	38.081	0.002	0.002	0.000	0.000	0.000	0.000
573	C	573	TYR	0	0.031	-0.009	40.196	0.001	0.001	0.000	0.000	0.000	0.000
574	C	574	GLY	0	-0.079	-0.052	41.320	0.001	0.001	0.000	0.000	0.000	0.000
575	C	575	PHE	0	0.058	-0.012	39.570	0.001	0.001	0.000	0.000	0.000	0.000
576	C	576	ALA	0	0.009	-0.006	38.152	0.001	0.001	0.000	0.000	0.000	0.000
577	C	577	VAL	0	0.019	0.042	38.439	-0.002	-0.002	0.000	0.000	0.000	0.000
578	C	578	LEU	0	-0.076	-0.039	39.552	0.000	0.000	0.000	0.000	0.000	0.000
579	C	579	LYN	0	0.048	0.063	36.853	-0.003	-0.003	0.000	0.000	0.000	0.000
580	C	580	ALA	0	0.003	-0.028	36.993	0.002	0.002	0.000	0.000	0.000	0.000
581	C	581	SER	0	0.039	0.021	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
582	C	582	SER	0	-0.070	-0.085	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
583	C	583	ASP	-1	-0.856	-0.908	36.914	-0.041	-0.041	0.000	0.000	0.000	0.000

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