FMO DATABASE

FMODB ID: 8931Y

Calculation Name: 5ELP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ELP

Chain ID: C

ChEMBL ID:

UniProt ID: Q1RS73

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	567
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11883869.301986
FMO2-HF: Nuclear repulsion	11664907.555508
FMO2-HF: Total energy	-218961.746478
FMO2-MP2: Total energy	-219602.73554

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:7:TYR)

Summations of interaction energy for fragment #1(C:7:TYR)

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.
-19.651	-11.07	1.374	-4.041	-5.914	-0.01

Interaction energy analysis for fragmet #1(C:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.016

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	9	GLU	-1	-0.892	-0.981	2.518	-15.879	-7.499	1.375	-4.015	-5.740	-0.010
4	C	10	ASP	-1	-0.897	-0.954	4.532	-2.866	-2.665	-0.001	-0.026	-0.174	0.000
5	C	11	SER	0	-0.037	0.017	7.167	0.715	0.715	0.000	0.000	0.000	0.000
6	C	12	LEU	0	-0.008	-0.017	9.891	-0.072	-0.072	0.000	0.000	0.000	0.000
7	C	13	ALA	0	-0.003	0.007	10.487	-0.177	-0.177	0.000	0.000	0.000	0.000
8	C	14	VAL	0	-0.016	-0.002	12.050	0.182	0.182	0.000	0.000	0.000	0.000
9	C	15	ILE	0	0.002	-0.024	14.182	-0.021	-0.021	0.000	0.000	0.000	0.000
10	C	16	GLY	0	-0.007	0.015	16.591	0.078	0.078	0.000	0.000	0.000	0.000
11	C	17	ILE	0	-0.057	-0.039	19.202	-0.034	-0.034	0.000	0.000	0.000	0.000
12	C	18	SER	0	-0.009	-0.021	22.599	0.042	0.042	0.000	0.000	0.000	0.000
13	C	19	CYS	0	-0.048	-0.025	26.360	-0.019	-0.019	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.829	-0.894	28.619	-0.242	-0.242	0.000	0.000	0.000	0.000
15	C	21	PHE	0	-0.010	-0.022	26.999	-0.010	-0.010	0.000	0.000	0.000	0.000
16	C	22	PRO	0	0.115	0.061	32.849	0.008	0.008	0.000	0.000	0.000	0.000
17	C	23	GLY	0	-0.018	0.011	34.533	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	24	ALA	0	-0.077	-0.030	31.100	0.000	0.000	0.000	0.000	0.000	0.000
19	C	25	LYS	1	0.884	0.927	33.202	0.191	0.191	0.000	0.000	0.000	0.000
20	C	26	ASP	-1	-0.850	-0.912	28.689	-0.292	-0.292	0.000	0.000	0.000	0.000
21	C	27	HIS	0	0.056	-0.009	22.544	0.027	0.027	0.000	0.000	0.000	0.000
22	C	28	TYR	0	-0.059	-0.046	22.170	-0.025	-0.025	0.000	0.000	0.000	0.000
23	C	29	GLU	-1	-0.902	-0.956	26.641	-0.219	-0.219	0.000	0.000	0.000	0.000
24	C	30	PHE	0	-0.014	-0.020	25.262	0.009	0.009	0.000	0.000	0.000	0.000
25	C	31	TRP	0	0.006	-0.004	22.954	0.006	0.006	0.000	0.000	0.000	0.000
26	C	32	ASN	0	0.028	-0.004	26.637	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	33	ASN	0	0.019	0.018	29.190	0.028	0.028	0.000	0.000	0.000	0.000
28	C	34	ILE	0	0.015	0.008	25.412	0.010	0.010	0.000	0.000	0.000	0.000
29	C	35	LYS	1	0.799	0.901	25.480	0.299	0.299	0.000	0.000	0.000	0.000
30	C	36	GLU	-1	-0.862	-0.926	28.489	-0.203	-0.203	0.000	0.000	0.000	0.000
31	C	37	GLY	0	-0.032	-0.003	31.752	0.015	0.015	0.000	0.000	0.000	0.000
32	C	38	LYS	1	0.847	0.914	33.397	0.217	0.217	0.000	0.000	0.000	0.000
33	C	39	GLU	-1	-0.797	-0.869	34.364	-0.197	-0.197	0.000	0.000	0.000	0.000
34	C	40	SER	0	-0.065	-0.052	34.908	0.010	0.010	0.000	0.000	0.000	0.000
35	C	41	ILE	0	-0.022	0.000	37.606	0.001	0.001	0.000	0.000	0.000	0.000
36	C	42	THR	0	-0.104	-0.070	40.257	0.007	0.007	0.000	0.000	0.000	0.000
37	C	43	PHE	0	0.036	-0.013	42.975	0.002	0.002	0.000	0.000	0.000	0.000
38	C	44	PHE	0	0.010	0.008	46.571	0.002	0.002	0.000	0.000	0.000	0.000
39	C	45	SER	0	0.012	0.013	50.562	0.000	0.000	0.000	0.000	0.000	0.000
40	C	46	LYS	1	0.836	0.900	53.152	0.112	0.112	0.000	0.000	0.000	0.000
41	C	47	GLU	-1	-1.000	-0.999	56.176	-0.090	-0.090	0.000	0.000	0.000	0.000
42	C	48	GLU	-1	-0.817	-0.895	53.183	-0.106	-0.106	0.000	0.000	0.000	0.000
43	C	49	LEU	0	-0.030	-0.016	55.289	0.000	0.000	0.000	0.000	0.000	0.000
44	C	61	HIS	0	-0.024	-0.025	56.590	0.004	0.004	0.000	0.000	0.000	0.000
45	C	62	PRO	0	0.048	0.008	56.533	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	63	GLY	0	-0.034	0.002	56.809	0.000	0.000	0.000	0.000	0.000	0.000
47	C	64	PHE	0	0.019	-0.010	52.563	0.000	0.000	0.000	0.000	0.000	0.000
48	C	65	VAL	0	0.030	-0.017	52.344	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	66	PRO	0	-0.078	0.027	47.159	0.003	0.003	0.000	0.000	0.000	0.000
50	C	67	ALA	0	0.025	0.064	46.811	0.003	0.003	0.000	0.000	0.000	0.000
51	C	68	LYN	0	0.046	0.053	43.452	-0.007	-0.007	0.000	0.000	0.000	0.000
52	C	69	SER	0	-0.001	0.033	37.635	0.002	0.002	0.000	0.000	0.000	0.000
53	C	70	VAL	0	-0.011	0.000	40.233	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	71	LEU	0	0.000	0.007	35.247	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	72	GLU	-1	-0.912	-0.948	38.982	-0.169	-0.169	0.000	0.000	0.000	0.000
56	C	73	GLY	0	-0.028	-0.018	39.389	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	74	LYS	1	0.871	0.923	39.652	0.174	0.174	0.000	0.000	0.000	0.000
58	C	75	GLU	-1	-0.861	-0.951	40.692	-0.162	-0.162	0.000	0.000	0.000	0.000
59	C	76	MET	0	-0.119	-0.042	41.152	0.006	0.006	0.000	0.000	0.000	0.000
60	C	77	PHE	0	0.002	-0.013	38.323	-0.009	-0.009	0.000	0.000	0.000	0.000
61	C	78	ASP	-1	-0.784	-0.908	39.586	-0.149	-0.149	0.000	0.000	0.000	0.000
62	C	79	PRO	0	0.026	0.016	40.936	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	80	GLY	0	0.024	0.006	43.104	0.001	0.001	0.000	0.000	0.000	0.000
64	C	81	PHE	0	-0.038	-0.013	34.901	0.005	0.005	0.000	0.000	0.000	0.000
65	C	82	PHE	0	0.017	0.000	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	83	GLY	0	-0.027	0.008	40.320	0.000	0.000	0.000	0.000	0.000	0.000
67	C	84	PHE	0	-0.033	-0.021	39.588	0.000	0.000	0.000	0.000	0.000	0.000
68	C	85	SER	0	-0.020	-0.046	45.018	0.006	0.006	0.000	0.000	0.000	0.000
69	C	86	PRO	0	0.048	-0.007	47.486	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	87	LYS	1	0.941	0.972	49.049	0.105	0.105	0.000	0.000	0.000	0.000
71	C	88	ASP	-1	-0.841	-0.884	46.140	-0.131	-0.131	0.000	0.000	0.000	0.000
72	C	89	ALA	0	0.015	0.010	44.550	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	90	GLU	-1	-0.915	-0.955	45.312	-0.123	-0.123	0.000	0.000	0.000	0.000
74	C	91	TYR	0	-0.011	0.017	47.621	0.001	0.001	0.000	0.000	0.000	0.000
75	C	92	MET	0	-0.036	-0.007	41.626	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	93	ASP	-1	-0.766	-0.864	39.387	-0.208	-0.208	0.000	0.000	0.000	0.000
77	C	94	PRO	0	0.030	0.020	40.499	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	95	GLN	0	0.035	-0.012	36.130	-0.013	-0.013	0.000	0.000	0.000	0.000
79	C	96	LEU	0	-0.016	0.000	35.772	-0.014	-0.014	0.000	0.000	0.000	0.000
80	C	97	ARG	1	0.832	0.923	36.396	0.162	0.162	0.000	0.000	0.000	0.000
81	C	98	MET	0	0.024	0.009	34.316	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	99	LEU	0	-0.012	-0.017	30.330	-0.013	-0.013	0.000	0.000	0.000	0.000
83	C	100	LEU	0	-0.035	0.009	31.493	-0.017	-0.017	0.000	0.000	0.000	0.000
84	C	101	LEU	0	-0.015	-0.002	32.605	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	102	HIS	0	0.015	0.011	29.053	-0.026	-0.026	0.000	0.000	0.000	0.000
86	C	103	SER	0	-0.012	-0.016	27.670	-0.032	-0.032	0.000	0.000	0.000	0.000
87	C	104	TRP	0	-0.070	-0.049	27.648	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	105	LYS	1	0.890	0.948	28.456	0.267	0.267	0.000	0.000	0.000	0.000
89	C	106	ALA	0	0.034	0.026	23.805	-0.008	-0.008	0.000	0.000	0.000	0.000
90	C	107	ILE	0	0.008	-0.002	23.328	-0.034	-0.034	0.000	0.000	0.000	0.000
91	C	108	GLU	-1	-0.780	-0.888	24.152	-0.234	-0.234	0.000	0.000	0.000	0.000
92	C	109	ASP	-1	-0.818	-0.860	21.891	-0.470	-0.470	0.000	0.000	0.000	0.000
93	C	110	ALA	0	-0.003	0.009	19.951	-0.017	-0.017	0.000	0.000	0.000	0.000
94	C	111	GLY	0	-0.032	-0.003	20.157	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	112	TYR	0	-0.079	-0.079	17.571	0.044	0.044	0.000	0.000	0.000	0.000
96	C	113	ILE	0	-0.032	-0.005	23.996	0.007	0.007	0.000	0.000	0.000	0.000
97	C	114	SER	0	0.021	-0.005	26.824	0.000	0.000	0.000	0.000	0.000	0.000
98	C	115	LYS	1	0.897	0.936	27.638	0.157	0.157	0.000	0.000	0.000	0.000
99	C	116	GLU	-1	-0.945	-0.976	26.321	-0.159	-0.159	0.000	0.000	0.000	0.000
100	C	117	ILE	0	-0.063	-0.011	21.879	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	118	PRO	0	0.045	0.021	24.465	-0.023	-0.023	0.000	0.000	0.000	0.000
102	C	119	GLU	-1	-0.928	-0.948	21.225	-0.332	-0.332	0.000	0.000	0.000	0.000
103	C	120	THR	0	-0.014	-0.018	21.582	-0.063	-0.063	0.000	0.000	0.000	0.000
104	C	121	SER	0	0.006	0.008	21.998	0.047	0.047	0.000	0.000	0.000	0.000
105	C	122	VAL	0	-0.056	-0.027	24.014	-0.020	-0.020	0.000	0.000	0.000	0.000
106	C	123	TYR	0	-0.024	-0.015	22.051	0.027	0.027	0.000	0.000	0.000	0.000
107	C	124	MET	0	-0.003	0.025	26.857	-0.010	-0.010	0.000	0.000	0.000	0.000
108	C	125	SER	0	-0.036	-0.016	29.264	0.009	0.009	0.000	0.000	0.000	0.000
109	C	126	ALA	0	0.039	-0.004	31.435	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	127	SER	0	0.062	0.051	34.582	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	128	THR	0	-0.031	-0.009	37.511	0.005	0.005	0.000	0.000	0.000	0.000
112	C	129	ASN	0	0.035	0.013	40.607	0.009	0.009	0.000	0.000	0.000	0.000
113	C	130	SER	0	0.001	0.000	42.953	0.006	0.006	0.000	0.000	0.000	0.000
114	C	131	TYR	0	0.025	-0.016	44.232	0.006	0.006	0.000	0.000	0.000	0.000
115	C	132	ARG	1	0.945	0.971	46.147	0.140	0.140	0.000	0.000	0.000	0.000
116	C	133	SER	0	-0.025	-0.014	48.495	0.005	0.005	0.000	0.000	0.000	0.000
117	C	134	LEU	0	0.007	0.012	47.951	0.005	0.005	0.000	0.000	0.000	0.000
118	C	135	LEU	0	-0.075	-0.029	49.338	0.004	0.004	0.000	0.000	0.000	0.000
119	C	136	PRO	0	-0.016	-0.006	53.118	0.000	0.000	0.000	0.000	0.000	0.000
120	C	137	GLU	-1	-0.981	-0.976	55.212	-0.097	-0.097	0.000	0.000	0.000	0.000
121	C	147	ASP	-1	-0.812	-0.905	58.419	-0.087	-0.087	0.000	0.000	0.000	0.000
122	C	148	GLY	0	-0.075	-0.045	58.366	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	149	TYR	0	-0.092	-0.076	59.338	0.002	0.002	0.000	0.000	0.000	0.000
124	C	150	VAL	0	0.018	0.016	57.172	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	151	SER	0	-0.030	-0.007	52.556	0.000	0.000	0.000	0.000	0.000	0.000
126	C	152	TRP	0	-0.019	-0.012	47.845	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	153	VAL	0	0.027	0.012	48.319	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	154	LEU	0	0.010	0.021	46.204	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	155	ALA	0	-0.014	-0.010	42.919	-0.005	-0.005	0.000	0.000	0.000	0.000
130	C	156	GLN	0	0.004	0.008	40.776	0.001	0.001	0.000	0.000	0.000	0.000
131	C	157	SER	0	0.066	0.024	36.450	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	158	GLY	0	0.024	0.009	35.426	-0.013	-0.013	0.000	0.000	0.000	0.000
133	C	159	THR	0	0.010	0.004	35.823	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	160	ILE	0	0.019	0.011	33.682	0.001	0.001	0.000	0.000	0.000	0.000
135	C	161	PRO	0	-0.006	0.016	30.836	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	162	THR	0	0.032	-0.013	32.033	0.003	0.003	0.000	0.000	0.000	0.000
137	C	163	MET	0	-0.014	0.007	34.206	0.011	0.011	0.000	0.000	0.000	0.000
138	C	164	ILE	0	0.019	0.005	30.145	0.009	0.009	0.000	0.000	0.000	0.000
139	C	165	SER	0	0.055	0.032	29.320	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	166	HIS	0	-0.048	-0.001	31.440	0.003	0.003	0.000	0.000	0.000	0.000
141	C	167	LYS	1	0.818	0.910	34.734	0.178	0.178	0.000	0.000	0.000	0.000
142	C	168	LEU	0	-0.025	-0.001	28.749	0.008	0.008	0.000	0.000	0.000	0.000
143	C	169	GLY	0	-0.008	0.007	30.580	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	170	LEU	0	-0.102	-0.055	26.204	-0.006	-0.006	0.000	0.000	0.000	0.000
145	C	171	LYS	1	0.909	0.928	27.446	0.211	0.211	0.000	0.000	0.000	0.000
146	C	172	GLY	0	0.051	0.050	24.835	0.006	0.006	0.000	0.000	0.000	0.000
147	C	173	PRO	0	-0.010	-0.009	24.163	0.025	0.025	0.000	0.000	0.000	0.000
148	C	174	SER	0	0.005	-0.004	26.486	-0.026	-0.026	0.000	0.000	0.000	0.000
149	C	175	TYR	0	-0.021	-0.018	25.321	0.024	0.024	0.000	0.000	0.000	0.000
150	C	176	PHE	0	-0.008	-0.002	29.715	-0.018	-0.018	0.000	0.000	0.000	0.000
151	C	177	VAL	0	-0.022	-0.013	26.920	0.005	0.005	0.000	0.000	0.000	0.000
152	C	178	HIS	0	-0.023	-0.027	30.346	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	179	ALA	0	0.062	0.047	29.855	0.007	0.007	0.000	0.000	0.000	0.000
154	C	180	ASN	0	-0.015	-0.024	31.888	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	181	CYS	0	0.033	0.060	31.677	0.012	0.012	0.000	0.000	0.000	0.000
156	C	182	SER	0	-0.032	-0.021	27.252	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	183	SER	0	0.019	-0.011	27.745	-0.015	-0.015	0.000	0.000	0.000	0.000
158	C	184	SER	0	0.046	0.009	25.366	-0.012	-0.012	0.000	0.000	0.000	0.000
159	C	185	LEU	0	0.019	0.010	21.739	-0.030	-0.030	0.000	0.000	0.000	0.000
160	C	186	ILE	0	0.006	0.017	22.516	-0.044	-0.044	0.000	0.000	0.000	0.000
161	C	187	GLY	0	0.044	0.027	23.903	-0.013	-0.013	0.000	0.000	0.000	0.000
162	C	188	LEU	0	-0.021	-0.015	18.982	-0.027	-0.027	0.000	0.000	0.000	0.000
163	C	189	HIS	0	0.019	0.025	19.027	-0.098	-0.098	0.000	0.000	0.000	0.000
164	C	190	SER	0	0.001	-0.005	20.127	-0.031	-0.031	0.000	0.000	0.000	0.000
165	C	191	ALA	0	0.012	-0.005	19.169	-0.004	-0.004	0.000	0.000	0.000	0.000
166	C	192	PHE	0	-0.057	-0.019	11.911	-0.050	-0.050	0.000	0.000	0.000	0.000
167	C	193	GLN	0	-0.013	-0.019	15.772	-0.097	-0.097	0.000	0.000	0.000	0.000
168	C	194	SER	0	-0.061	-0.058	17.705	0.008	0.008	0.000	0.000	0.000	0.000
169	C	195	LEU	0	0.027	-0.009	14.527	0.008	0.008	0.000	0.000	0.000	0.000
170	C	196	GLN	0	-0.056	-0.026	9.339	0.080	0.080	0.000	0.000	0.000	0.000
171	C	197	SER	0	-0.069	-0.023	13.682	0.036	0.036	0.000	0.000	0.000	0.000
172	C	198	GLY	0	-0.031	-0.009	15.854	0.067	0.067	0.000	0.000	0.000	0.000
173	C	199	GLU	-1	-0.918	-0.912	16.457	-0.411	-0.411	0.000	0.000	0.000	0.000
174	C	200	ALA	0	-0.006	-0.006	18.668	0.054	0.054	0.000	0.000	0.000	0.000
175	C	201	LYS	1	0.888	0.960	16.234	0.341	0.341	0.000	0.000	0.000	0.000
176	C	202	TYR	0	0.010	-0.015	16.741	-0.077	-0.077	0.000	0.000	0.000	0.000
177	C	203	ALA	0	0.017	0.012	18.872	0.041	0.041	0.000	0.000	0.000	0.000
178	C	204	LEU	0	0.000	0.011	20.484	-0.030	-0.030	0.000	0.000	0.000	0.000
179	C	205	VAL	0	-0.010	0.004	21.574	0.033	0.033	0.000	0.000	0.000	0.000
180	C	206	GLY	0	0.040	-0.004	24.055	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	207	GLY	0	-0.058	-0.031	26.965	0.001	0.001	0.000	0.000	0.000	0.000
182	C	208	ALA	0	-0.029	-0.024	29.403	0.001	0.001	0.000	0.000	0.000	0.000
183	C	209	THR	0	-0.019	0.022	32.789	0.009	0.009	0.000	0.000	0.000	0.000
184	C	210	LEU	0	-0.010	-0.005	35.851	0.002	0.002	0.000	0.000	0.000	0.000
185	C	211	HIS	0	-0.041	-0.048	38.941	0.005	0.005	0.000	0.000	0.000	0.000
186	C	212	THR	0	-0.057	-0.063	42.270	0.001	0.001	0.000	0.000	0.000	0.000
187	C	213	GLU	-1	-0.887	-0.942	45.705	-0.145	-0.145	0.000	0.000	0.000	0.000
188	C	214	SER	0	-0.143	-0.064	46.938	0.007	0.007	0.000	0.000	0.000	0.000
189	C	215	SER	-1	-0.624	-0.848	47.326	-0.132	-0.132	0.000	0.000	0.000	0.000
190	C	216	ALA	0	-0.033	-0.029	48.893	-0.002	-0.002	0.000	0.000	0.000	0.000
191	C	217	GLY	0	-0.107	-0.052	50.591	0.006	0.006	0.000	0.000	0.000	0.000
192	C	218	TYR	0	0.106	0.138	50.549	0.000	0.000	0.000	0.000	0.000	0.000
193	C	219	VAL	0	-0.283	-0.162	46.856	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	220	HIS	0	0.061	-0.038	44.552	-0.004	-0.004	0.000	0.000	0.000	0.000
195	C	221	GLN	0	0.008	-0.025	48.580	0.005	0.005	0.000	0.000	0.000	0.000
196	C	222	PRO	0	0.002	0.024	47.804	-0.004	-0.004	0.000	0.000	0.000	0.000
197	C	223	GLY	0	0.005	0.001	48.358	0.005	0.005	0.000	0.000	0.000	0.000
198	C	224	LEU	0	-0.048	-0.028	45.020	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	225	ASN	0	-0.018	-0.020	40.246	0.000	0.000	0.000	0.000	0.000	0.000
200	C	226	PHE	0	0.031	0.024	42.901	0.001	0.001	0.000	0.000	0.000	0.000
201	C	227	SER	0	-0.100	-0.010	42.030	0.003	0.003	0.000	0.000	0.000	0.000
202	C	228	SER	0	0.023	-0.020	43.971	0.005	0.005	0.000	0.000	0.000	0.000
203	C	229	ASP	-1	-0.828	-0.931	44.149	-0.150	-0.150	0.000	0.000	0.000	0.000
204	C	230	GLY	0	0.008	0.003	43.980	0.001	0.001	0.000	0.000	0.000	0.000
205	C	231	HIS	1	0.779	0.882	40.354	0.159	0.159	0.000	0.000	0.000	0.000
206	C	232	ILE	0	-0.036	-0.002	35.165	0.003	0.003	0.000	0.000	0.000	0.000
207	C	233	LYS	1	0.806	0.918	36.724	0.145	0.145	0.000	0.000	0.000	0.000
208	C	234	ALA	0	0.038	0.041	32.480	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	235	PHE	0	-0.023	-0.022	29.905	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	236	ASP	-1	-0.744	-0.858	34.891	-0.157	-0.157	0.000	0.000	0.000	0.000
211	C	237	ALA	0	0.002	-0.013	38.064	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	238	ASP	-1	-0.944	-0.958	41.337	-0.136	-0.136	0.000	0.000	0.000	0.000
213	C	239	ALA	0	-0.017	-0.019	38.970	0.000	0.000	0.000	0.000	0.000	0.000
214	C	240	ASP	-1	-0.851	-0.927	40.986	-0.137	-0.137	0.000	0.000	0.000	0.000
215	C	241	GLY	0	-0.065	-0.028	40.976	0.004	0.004	0.000	0.000	0.000	0.000
216	C	242	MET	0	-0.039	-0.008	37.435	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	243	ILE	0	0.057	0.026	38.876	0.009	0.009	0.000	0.000	0.000	0.000
218	C	244	GLY	0	0.025	0.010	38.209	-0.013	-0.013	0.000	0.000	0.000	0.000
219	C	245	GLY	0	0.048	0.016	36.522	0.007	0.007	0.000	0.000	0.000	0.000
220	C	246	GLU	-1	-0.799	-0.879	36.643	-0.197	-0.197	0.000	0.000	0.000	0.000
221	C	247	GLY	0	0.021	-0.013	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	248	ALA	0	-0.009	0.001	31.397	0.000	0.000	0.000	0.000	0.000	0.000
223	C	249	GLY	0	-0.006	0.005	27.595	0.002	0.002	0.000	0.000	0.000	0.000
224	C	250	ALA	0	-0.018	-0.020	25.564	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	251	VAL	0	-0.011	-0.012	20.093	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	252	LEU	0	0.000	0.002	19.800	0.024	0.024	0.000	0.000	0.000	0.000
227	C	253	LEU	0	-0.034	-0.026	16.106	-0.065	-0.065	0.000	0.000	0.000	0.000
228	C	254	LYS	1	0.785	0.878	14.009	0.752	0.752	0.000	0.000	0.000	0.000
229	C	255	LYS	1	0.958	1.003	9.356	1.152	1.152	0.000	0.000	0.000	0.000
230	C	256	ALA	0	0.023	0.008	7.070	0.157	0.157	0.000	0.000	0.000	0.000
231	C	257	SER	0	0.061	0.017	5.456	0.500	0.500	0.000	0.000	0.000	0.000
232	C	258	ASP	-1	-0.946	-0.975	7.499	-0.490	-0.490	0.000	0.000	0.000	0.000
233	C	259	ALA	0	-0.007	-0.003	10.295	0.202	0.202	0.000	0.000	0.000	0.000
234	C	260	VAL	0	0.037	0.019	6.038	0.297	0.297	0.000	0.000	0.000	0.000
235	C	261	LYS	1	0.898	0.955	7.115	-0.720	-0.720	0.000	0.000	0.000	0.000
236	C	262	ASP	-1	-0.842	-0.910	10.893	-0.258	-0.258	0.000	0.000	0.000	0.000
237	C	263	GLY	0	-0.050	-0.010	12.411	0.080	0.080	0.000	0.000	0.000	0.000
238	C	264	ASP	-1	-0.765	-0.856	13.314	-0.538	-0.538	0.000	0.000	0.000	0.000
239	C	265	HIS	0	-0.003	0.006	13.204	-0.096	-0.096	0.000	0.000	0.000	0.000
240	C	266	ILE	0	-0.035	-0.022	9.568	-0.012	-0.012	0.000	0.000	0.000	0.000
241	C	267	TYR	0	-0.061	-0.039	13.109	-0.005	-0.005	0.000	0.000	0.000	0.000
242	C	268	ALA	0	0.003	-0.009	12.000	-0.013	-0.013	0.000	0.000	0.000	0.000
243	C	269	LEU	0	0.006	0.002	6.027	0.075	0.075	0.000	0.000	0.000	0.000
244	C	270	LEU	0	-0.020	-0.002	10.410	0.164	0.164	0.000	0.000	0.000	0.000
245	C	271	ARG	1	0.881	0.924	6.384	2.884	2.884	0.000	0.000	0.000	0.000
246	C	272	GLY	0	0.094	0.037	10.527	-0.088	-0.088	0.000	0.000	0.000	0.000
247	C	273	ILE	0	-0.026	-0.015	13.658	0.095	0.095	0.000	0.000	0.000	0.000
248	C	274	GLY	0	-0.009	0.010	17.420	0.005	0.005	0.000	0.000	0.000	0.000
249	C	275	VAL	0	-0.003	-0.011	20.164	0.031	0.031	0.000	0.000	0.000	0.000
250	C	276	ASN	0	-0.041	-0.030	23.901	-0.011	-0.011	0.000	0.000	0.000	0.000
251	C	277	ASN	0	-0.016	-0.013	27.020	-0.008	-0.008	0.000	0.000	0.000	0.000
252	C	278	ASP	-1	-0.760	-0.880	30.685	-0.282	-0.282	0.000	0.000	0.000	0.000
253	C	279	GLY	0	-0.065	-0.005	33.030	0.007	0.007	0.000	0.000	0.000	0.000
254	C	280	ALA	0	-0.045	-0.023	35.705	0.004	0.004	0.000	0.000	0.000	0.000
255	C	281	ASP	-1	-0.839	-0.929	37.305	-0.194	-0.194	0.000	0.000	0.000	0.000
256	C	282	LYS	1	0.895	0.940	39.856	0.142	0.142	0.000	0.000	0.000	0.000
257	C	283	VAL	0	-0.018	0.000	39.322	-0.005	-0.005	0.000	0.000	0.000	0.000
258	C	284	GLY	0	0.036	0.008	40.293	-0.006	-0.006	0.000	0.000	0.000	0.000
259	C	285	PHE	0	-0.044	-0.052	38.277	-0.007	-0.007	0.000	0.000	0.000	0.000
260	C	286	TYR	0	0.052	0.058	38.799	-0.008	-0.008	0.000	0.000	0.000	0.000
261	C	287	ALA	0	0.017	-0.009	37.973	0.011	0.011	0.000	0.000	0.000	0.000
262	C	288	PRO	0	-0.004	0.042	33.809	-0.010	-0.010	0.000	0.000	0.000	0.000
263	C	289	SER	0	0.040	0.006	33.483	0.005	0.005	0.000	0.000	0.000	0.000
264	C	290	VAL	0	0.029	-0.001	31.672	-0.017	-0.017	0.000	0.000	0.000	0.000
265	C	291	LYS	1	0.947	0.962	30.476	0.210	0.210	0.000	0.000	0.000	0.000
266	C	292	GLY	0	0.103	0.064	29.566	-0.013	-0.013	0.000	0.000	0.000	0.000
267	C	293	GLN	0	0.026	-0.001	27.399	-0.032	-0.032	0.000	0.000	0.000	0.000
268	C	294	ALA	0	0.003	0.001	25.772	-0.030	-0.030	0.000	0.000	0.000	0.000
269	C	295	GLU	-1	-0.945	-0.966	24.934	-0.333	-0.333	0.000	0.000	0.000	0.000
270	C	296	VAL	0	-0.063	-0.030	22.860	-0.034	-0.034	0.000	0.000	0.000	0.000
271	C	297	ILE	0	-0.014	0.006	20.991	-0.057	-0.057	0.000	0.000	0.000	0.000
272	C	298	GLN	0	0.007	-0.004	19.806	-0.039	-0.039	0.000	0.000	0.000	0.000
273	C	299	LYS	1	0.905	0.963	19.518	0.447	0.447	0.000	0.000	0.000	0.000
274	C	300	VAL	0	-0.017	-0.014	15.751	-0.058	-0.058	0.000	0.000	0.000	0.000
275	C	301	ILE	0	0.007	0.035	15.225	-0.138	-0.138	0.000	0.000	0.000	0.000
276	C	302	ASP	-1	-0.862	-0.904	14.847	-0.540	-0.540	0.000	0.000	0.000	0.000
277	C	303	GLN	0	-0.088	-0.042	13.534	-0.128	-0.128	0.000	0.000	0.000	0.000
278	C	304	THR	0	-0.077	-0.070	11.030	-0.153	-0.153	0.000	0.000	0.000	0.000
279	C	305	GLY	0	0.029	0.008	10.443	-0.149	-0.149	0.000	0.000	0.000	0.000
280	C	306	ILE	0	-0.110	-0.033	9.188	-0.022	-0.022	0.000	0.000	0.000	0.000
281	C	307	HIS	0	0.005	-0.011	11.919	0.064	0.064	0.000	0.000	0.000	0.000
282	C	308	PRO	0	0.097	0.039	14.606	-0.076	-0.076	0.000	0.000	0.000	0.000
283	C	309	GLU	-1	-0.880	-0.923	16.727	-0.184	-0.184	0.000	0.000	0.000	0.000
284	C	310	THR	0	-0.080	-0.043	11.748	0.000	0.000	0.000	0.000	0.000	0.000
285	C	311	ILE	0	-0.027	-0.003	14.523	-0.112	-0.112	0.000	0.000	0.000	0.000
286	C	312	ALA	0	0.037	0.035	16.888	0.073	0.073	0.000	0.000	0.000	0.000
287	C	313	TYR	0	-0.013	-0.044	18.621	0.062	0.062	0.000	0.000	0.000	0.000
288	C	314	VAL	0	-0.003	-0.008	19.439	-0.074	-0.074	0.000	0.000	0.000	0.000
289	C	315	GLU	-1	-0.772	-0.864	21.688	-0.374	-0.374	0.000	0.000	0.000	0.000
290	C	316	ALA	0	-0.003	-0.011	23.570	-0.022	-0.022	0.000	0.000	0.000	0.000
291	C	317	HIS	0	-0.005	-0.020	26.349	-0.015	-0.015	0.000	0.000	0.000	0.000
292	C	318	GLY	0	-0.032	-0.028	28.819	0.009	0.009	0.000	0.000	0.000	0.000
293	C	319	THR	0	-0.081	-0.045	31.293	0.013	0.013	0.000	0.000	0.000	0.000
294	C	320	GLY	0	0.096	0.033	34.457	0.008	0.008	0.000	0.000	0.000	0.000
295	C	321	THR	0	-0.084	-0.035	36.786	0.016	0.016	0.000	0.000	0.000	0.000
296	C	322	LYS	1	0.890	0.921	38.022	0.141	0.141	0.000	0.000	0.000	0.000
297	C	323	LEU	0	-0.003	-0.019	39.243	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	324	GLY	0	0.027	-0.001	35.888	-0.003	-0.003	0.000	0.000	0.000	0.000
299	C	325	ASP	-1	-0.762	-0.877	33.310	-0.250	-0.250	0.000	0.000	0.000	0.000
300	C	326	PRO	0	0.027	-0.003	32.945	-0.010	-0.010	0.000	0.000	0.000	0.000
301	C	327	ILE	0	-0.064	-0.011	33.003	-0.003	-0.003	0.000	0.000	0.000	0.000
302	C	328	GLU	-1	-0.744	-0.874	27.325	-0.367	-0.367	0.000	0.000	0.000	0.000
303	C	329	LEU	0	0.063	0.028	28.705	-0.018	-0.018	0.000	0.000	0.000	0.000
304	C	330	SER	0	-0.032	0.014	29.389	-0.002	-0.002	0.000	0.000	0.000	0.000
305	C	331	ALA	0	0.004	-0.015	28.236	0.002	0.002	0.000	0.000	0.000	0.000
306	C	332	LEU	0	0.007	0.015	22.622	-0.014	-0.014	0.000	0.000	0.000	0.000
307	C	333	GLN	0	0.070	0.050	24.891	-0.012	-0.012	0.000	0.000	0.000	0.000
308	C	334	SER	0	-0.124	-0.061	26.573	0.007	0.007	0.000	0.000	0.000	0.000
309	C	335	VAL	0	-0.009	-0.010	21.409	0.012	0.012	0.000	0.000	0.000	0.000
310	C	336	TYR	0	0.029	0.007	20.098	-0.022	-0.022	0.000	0.000	0.000	0.000
311	C	337	GLY	0	0.041	0.027	23.333	0.020	0.020	0.000	0.000	0.000	0.000
312	C	338	ARG	1	0.752	0.889	24.201	0.234	0.234	0.000	0.000	0.000	0.000
313	C	339	TYR	0	0.006	-0.015	19.463	-0.007	-0.007	0.000	0.000	0.000	0.000
314	C	340	THR	0	-0.082	-0.034	20.047	0.024	0.024	0.000	0.000	0.000	0.000
315	C	341	ASP	-1	-0.687	-0.862	21.243	-0.263	-0.263	0.000	0.000	0.000	0.000
316	C	342	LYS	1	0.810	0.901	23.553	0.136	0.136	0.000	0.000	0.000	0.000
317	C	343	LYS	1	0.879	0.920	21.336	0.191	0.191	0.000	0.000	0.000	0.000
318	C	344	GLN	0	0.017	0.027	25.954	-0.016	-0.016	0.000	0.000	0.000	0.000
319	C	345	TYR	0	-0.091	-0.045	19.777	0.034	0.034	0.000	0.000	0.000	0.000
320	C	346	CYS	0	-0.099	-0.041	20.651	-0.034	-0.034	0.000	0.000	0.000	0.000
321	C	347	GLY	0	0.047	0.051	22.883	0.024	0.024	0.000	0.000	0.000	0.000
322	C	348	ILE	0	-0.009	-0.006	23.649	-0.041	-0.041	0.000	0.000	0.000	0.000
323	C	349	GLY	0	0.037	0.006	26.063	0.028	0.028	0.000	0.000	0.000	0.000
324	C	350	SER	0	0.049	0.028	27.165	-0.016	-0.016	0.000	0.000	0.000	0.000
325	C	351	VAL	0	-0.028	0.005	27.136	0.018	0.018	0.000	0.000	0.000	0.000
326	C	352	LYS	1	0.847	0.918	29.138	0.342	0.342	0.000	0.000	0.000	0.000
327	C	353	THR	0	-0.028	-0.010	31.647	0.016	0.016	0.000	0.000	0.000	0.000
328	C	354	ASN	0	-0.034	-0.017	30.854	0.001	0.001	0.000	0.000	0.000	0.000
329	C	355	LEU	0	0.000	-0.012	30.288	0.010	0.010	0.000	0.000	0.000	0.000
330	C	356	GLY	0	0.052	0.032	34.043	0.011	0.011	0.000	0.000	0.000	0.000
331	C	357	HIS	0	0.022	-0.014	32.700	-0.031	-0.031	0.000	0.000	0.000	0.000
332	C	358	LEU	0	-0.024	-0.008	30.944	0.007	0.007	0.000	0.000	0.000	0.000
333	C	359	ASP	-1	-0.793	-0.898	32.897	-0.245	-0.245	0.000	0.000	0.000	0.000
334	C	360	THR	0	-0.017	-0.034	32.030	-0.010	-0.010	0.000	0.000	0.000	0.000
335	C	361	ALA	0	0.008	0.001	29.368	-0.015	-0.015	0.000	0.000	0.000	0.000
336	C	362	ALA	0	-0.033	0.001	28.702	-0.016	-0.016	0.000	0.000	0.000	0.000
337	C	363	GLY	0	0.017	-0.009	25.778	-0.016	-0.016	0.000	0.000	0.000	0.000
338	C	364	MET	0	-0.006	-0.002	22.503	-0.034	-0.034	0.000	0.000	0.000	0.000
339	C	365	ALA	0	0.046	0.024	24.410	-0.028	-0.028	0.000	0.000	0.000	0.000
340	C	366	GLY	0	0.022	0.016	24.641	-0.009	-0.009	0.000	0.000	0.000	0.000
341	C	367	CYS	0	-0.042	-0.025	19.198	-0.044	-0.044	0.000	0.000	0.000	0.000
342	C	368	ILE	0	0.031	0.002	20.140	-0.053	-0.053	0.000	0.000	0.000	0.000
343	C	369	LYS	1	0.905	0.959	21.398	0.372	0.372	0.000	0.000	0.000	0.000
344	C	370	VAL	0	0.025	0.028	17.161	0.002	0.002	0.000	0.000	0.000	0.000
345	C	371	VAL	0	-0.004	0.003	16.168	-0.060	-0.060	0.000	0.000	0.000	0.000
346	C	372	MET	0	-0.033	-0.015	17.289	-0.041	-0.041	0.000	0.000	0.000	0.000
347	C	373	SER	0	-0.064	-0.045	19.533	0.036	0.036	0.000	0.000	0.000	0.000
348	C	374	LEU	0	-0.029	-0.019	13.265	0.012	0.012	0.000	0.000	0.000	0.000
349	C	375	TYR	0	-0.029	-0.005	15.118	0.001	0.001	0.000	0.000	0.000	0.000
350	C	376	HIS	1	0.844	0.913	16.284	0.498	0.498	0.000	0.000	0.000	0.000
351	C	377	GLN	0	-0.001	0.018	14.798	0.019	0.019	0.000	0.000	0.000	0.000
352	C	378	GLU	-1	-0.784	-0.872	17.928	-0.272	-0.272	0.000	0.000	0.000	0.000
353	C	379	ILE	0	-0.008	-0.009	20.959	-0.047	-0.047	0.000	0.000	0.000	0.000
354	C	380	ALA	0	-0.021	-0.011	23.062	0.026	0.026	0.000	0.000	0.000	0.000
355	C	381	PRO	0	-0.019	0.009	26.040	-0.007	-0.007	0.000	0.000	0.000	0.000
356	C	382	SER	0	-0.018	-0.009	29.298	-0.018	-0.018	0.000	0.000	0.000	0.000
357	C	383	ILE	0	-0.010	0.002	30.814	0.015	0.015	0.000	0.000	0.000	0.000
358	C	384	ASN	0	-0.084	-0.061	34.393	0.005	0.005	0.000	0.000	0.000	0.000
359	C	385	TYR	0	-0.011	0.003	35.181	-0.002	-0.002	0.000	0.000	0.000	0.000
360	C	386	LYS	1	0.782	0.869	37.148	0.128	0.128	0.000	0.000	0.000	0.000
361	C	387	GLU	-1	-0.805	-0.897	39.296	-0.118	-0.118	0.000	0.000	0.000	0.000
362	C	388	PRO	0	0.009	0.021	36.503	-0.005	-0.005	0.000	0.000	0.000	0.000
363	C	389	ASN	0	0.021	0.004	37.455	0.017	0.017	0.000	0.000	0.000	0.000
364	C	390	PRO	0	0.020	-0.006	38.415	-0.003	-0.003	0.000	0.000	0.000	0.000
365	C	391	ASN	0	-0.068	-0.043	39.174	0.003	0.003	0.000	0.000	0.000	0.000
366	C	392	LEU	0	-0.055	-0.001	33.726	-0.004	-0.004	0.000	0.000	0.000	0.000
367	C	393	HIS	0	-0.011	0.000	34.544	-0.010	-0.010	0.000	0.000	0.000	0.000
368	C	394	LEU	0	0.037	0.004	31.255	-0.005	-0.005	0.000	0.000	0.000	0.000
369	C	395	GLU	-1	-0.937	-0.959	32.157	-0.152	-0.152	0.000	0.000	0.000	0.000
370	C	396	ASP	-1	-0.959	-0.978	32.691	-0.131	-0.131	0.000	0.000	0.000	0.000
371	C	397	SER	0	-0.054	-0.038	29.663	-0.014	-0.014	0.000	0.000	0.000	0.000
372	C	398	PRO	0	-0.023	-0.006	24.353	0.009	0.009	0.000	0.000	0.000	0.000
373	C	399	PHE	0	-0.014	-0.037	22.960	-0.018	-0.018	0.000	0.000	0.000	0.000
374	C	400	PHE	0	-0.022	-0.003	24.786	0.022	0.022	0.000	0.000	0.000	0.000
375	C	401	VAL	0	0.010	0.003	27.916	-0.025	-0.025	0.000	0.000	0.000	0.000
376	C	402	ALA	0	0.010	0.006	27.208	0.011	0.011	0.000	0.000	0.000	0.000
377	C	403	GLU	-1	-0.884	-0.943	29.369	-0.179	-0.179	0.000	0.000	0.000	0.000
378	C	404	GLU	-1	-0.860	-0.942	30.381	-0.200	-0.200	0.000	0.000	0.000	0.000
379	C	405	LYS	1	0.856	0.926	28.124	0.181	0.181	0.000	0.000	0.000	0.000
380	C	406	LYS	1	0.791	0.891	25.033	0.232	0.232	0.000	0.000	0.000	0.000
381	C	407	GLU	-1	-0.937	-0.957	23.036	-0.226	-0.226	0.000	0.000	0.000	0.000
382	C	408	LEU	0	-0.026	-0.017	17.874	0.003	0.003	0.000	0.000	0.000	0.000
383	C	409	THR	0	0.035	0.010	17.195	0.015	0.015	0.000	0.000	0.000	0.000
384	C	410	ARG	1	0.931	0.968	17.696	0.130	0.130	0.000	0.000	0.000	0.000
385	C	411	GLU	-1	-0.920	-0.961	13.953	-0.308	-0.308	0.000	0.000	0.000	0.000
386	C	412	ASN	0	-0.060	-0.036	12.234	0.016	0.016	0.000	0.000	0.000	0.000
387	C	413	ARG	1	0.896	0.962	8.478	0.212	0.212	0.000	0.000	0.000	0.000
388	C	414	ALA	0	0.016	0.021	8.224	0.008	0.008	0.000	0.000	0.000	0.000
389	C	415	HIS	0	0.052	0.008	10.245	0.126	0.126	0.000	0.000	0.000	0.000
390	C	416	ARG	1	0.817	0.874	7.584	1.473	1.473	0.000	0.000	0.000	0.000
391	C	417	MET	0	-0.050	-0.010	13.384	0.145	0.145	0.000	0.000	0.000	0.000
392	C	418	ALA	0	0.018	0.018	15.958	-0.109	-0.109	0.000	0.000	0.000	0.000
393	C	419	LEU	0	-0.027	0.003	18.371	0.049	0.049	0.000	0.000	0.000	0.000
394	C	420	SER	0	0.011	0.016	20.986	-0.039	-0.039	0.000	0.000	0.000	0.000
395	C	421	SER	0	-0.031	-0.005	23.953	0.025	0.025	0.000	0.000	0.000	0.000
396	C	422	PHE	0	0.030	0.004	25.728	-0.012	-0.012	0.000	0.000	0.000	0.000
397	C	423	GLY	0	-0.012	-0.001	29.565	0.014	0.014	0.000	0.000	0.000	0.000
398	C	424	LEU	0	0.050	0.004	31.989	0.009	0.009	0.000	0.000	0.000	0.000
399	C	425	GLY	0	-0.032	-0.011	34.668	0.009	0.009	0.000	0.000	0.000	0.000
400	C	426	GLY	0	0.079	0.057	33.200	0.011	0.011	0.000	0.000	0.000	0.000
401	C	427	THR	0	-0.053	-0.025	28.162	-0.006	-0.006	0.000	0.000	0.000	0.000
402	C	428	ASN	0	-0.063	-0.035	26.981	0.001	0.001	0.000	0.000	0.000	0.000
403	C	429	THR	0	-0.040	-0.043	22.953	-0.021	-0.021	0.000	0.000	0.000	0.000
404	C	430	HIS	0	0.031	0.005	19.056	-0.003	-0.003	0.000	0.000	0.000	0.000
405	C	431	ALA	0	0.011	0.002	17.242	-0.043	-0.043	0.000	0.000	0.000	0.000
406	C	432	ILE	0	0.030	0.027	12.787	0.064	0.064	0.000	0.000	0.000	0.000
407	C	433	PHE	0	-0.008	-0.020	12.691	-0.127	-0.127	0.000	0.000	0.000	0.000
408	C	434	GLU	-1	-0.765	-0.880	6.736	-2.856	-2.856	0.000	0.000	0.000	0.000
409	C	435	GLN	0	0.044	0.024	10.317	0.006	0.006	0.000	0.000	0.000	0.000
410	C	436	TYR	0	0.034	0.011	5.958	-0.499	-0.499	0.000	0.000	0.000	0.000
411	C	437	PRO	0	-0.033	0.004	6.627	0.368	0.368	0.000	0.000	0.000	0.000
412	C	438	ASP	-1	-0.972	-0.994	7.661	-0.728	-0.728	0.000	0.000	0.000	0.000
413	C	446	ALA	0	0.042	0.019	25.952	0.004	0.004	0.000	0.000	0.000	0.000
414	C	447	GLY	0	-0.036	-0.021	27.683	-0.001	-0.001	0.000	0.000	0.000	0.000
415	C	448	PRO	0	-0.035	-0.010	31.325	-0.008	-0.008	0.000	0.000	0.000	0.000
416	C	449	PHE	0	0.031	0.014	27.313	-0.002	-0.002	0.000	0.000	0.000	0.000
417	C	450	ILE	0	-0.006	-0.018	31.203	0.003	0.003	0.000	0.000	0.000	0.000
418	C	451	ILE	0	0.029	0.025	30.586	-0.009	-0.009	0.000	0.000	0.000	0.000
419	C	452	PRO	0	-0.008	0.004	31.810	0.008	0.008	0.000	0.000	0.000	0.000
420	C	453	LEU	0	0.018	0.013	33.606	-0.012	-0.012	0.000	0.000	0.000	0.000
421	C	454	SER	0	0.030	0.000	35.545	0.011	0.011	0.000	0.000	0.000	0.000
422	C	455	ALA	0	-0.019	-0.009	36.628	-0.011	-0.011	0.000	0.000	0.000	0.000
423	C	456	ARG	1	0.891	0.941	36.413	0.163	0.163	0.000	0.000	0.000	0.000
424	C	457	LYS	1	0.904	0.932	41.438	0.121	0.121	0.000	0.000	0.000	0.000
425	C	458	LYS	1	0.858	0.891	42.740	0.078	0.078	0.000	0.000	0.000	0.000
426	C	459	ASP	-1	-0.806	-0.883	44.084	-0.117	-0.117	0.000	0.000	0.000	0.000
427	C	460	ARG	1	0.822	0.905	39.970	0.137	0.137	0.000	0.000	0.000	0.000
428	C	461	LEU	0	0.053	0.029	38.478	-0.006	-0.006	0.000	0.000	0.000	0.000
429	C	462	LYS	1	0.859	0.939	39.865	0.085	0.085	0.000	0.000	0.000	0.000
430	C	463	GLU	-1	-0.803	-0.887	40.153	-0.134	-0.134	0.000	0.000	0.000	0.000
431	C	464	TYR	0	0.025	0.012	31.227	-0.008	-0.008	0.000	0.000	0.000	0.000
432	C	465	ALA	0	0.009	0.006	35.822	-0.006	-0.006	0.000	0.000	0.000	0.000
433	C	466	LYS	1	0.848	0.919	37.123	0.119	0.119	0.000	0.000	0.000	0.000
434	C	467	GLN	0	0.024	0.017	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
435	C	468	LEU	0	-0.003	0.007	31.112	-0.009	-0.009	0.000	0.000	0.000	0.000
436	C	469	LEU	0	-0.005	-0.019	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
437	C	470	ALA	0	-0.046	-0.024	35.119	0.002	0.002	0.000	0.000	0.000	0.000
438	C	471	PHE	0	0.036	0.002	25.543	0.003	0.003	0.000	0.000	0.000	0.000
439	C	472	LEU	0	-0.020	-0.014	30.163	-0.002	-0.002	0.000	0.000	0.000	0.000
440	C	473	GLU	-1	-0.860	-0.910	31.917	-0.105	-0.105	0.000	0.000	0.000	0.000
441	C	474	ARG	1	0.844	0.930	29.973	0.176	0.176	0.000	0.000	0.000	0.000
442	C	475	LYS	1	0.959	0.981	24.965	0.225	0.225	0.000	0.000	0.000	0.000
443	C	476	THR	0	-0.041	-0.037	28.494	0.005	0.005	0.000	0.000	0.000	0.000
444	C	477	ASP	-1	-0.874	-0.896	25.709	-0.106	-0.106	0.000	0.000	0.000	0.000
445	C	478	THR	0	-0.073	-0.049	24.043	-0.026	-0.026	0.000	0.000	0.000	0.000
446	C	479	ASP	-1	-0.749	-0.887	22.493	-0.095	-0.095	0.000	0.000	0.000	0.000
447	C	480	LEU	0	-0.019	-0.002	24.560	-0.016	-0.016	0.000	0.000	0.000	0.000
448	C	481	ALA	0	-0.030	-0.011	23.327	0.005	0.005	0.000	0.000	0.000	0.000
449	C	482	ASP	-1	-0.769	-0.903	19.879	-0.204	-0.204	0.000	0.000	0.000	0.000
450	C	483	LEU	0	-0.065	-0.022	22.955	-0.011	-0.011	0.000	0.000	0.000	0.000
451	C	484	ALA	0	-0.007	-0.024	25.956	-0.002	-0.002	0.000	0.000	0.000	0.000
452	C	485	TYR	0	-0.064	-0.040	20.583	0.011	0.011	0.000	0.000	0.000	0.000
453	C	486	THR	0	0.037	0.015	23.165	-0.009	-0.009	0.000	0.000	0.000	0.000
454	C	487	PHE	0	0.002	0.005	24.950	-0.004	-0.004	0.000	0.000	0.000	0.000
455	C	488	GLN	0	-0.073	-0.035	27.869	0.012	0.012	0.000	0.000	0.000	0.000
456	C	489	VAL	0	-0.034	-0.011	23.879	0.009	0.009	0.000	0.000	0.000	0.000
457	C	490	GLY	0	0.062	0.024	25.222	-0.013	-0.013	0.000	0.000	0.000	0.000
458	C	491	ARG	1	0.829	0.906	25.733	0.248	0.248	0.000	0.000	0.000	0.000
459	C	492	GLU	-1	-0.799	-0.883	29.559	-0.154	-0.154	0.000	0.000	0.000	0.000
460	C	493	ALA	0	-0.020	0.002	32.438	0.004	0.004	0.000	0.000	0.000	0.000
461	C	494	MET	0	-0.031	-0.015	34.318	0.007	0.007	0.000	0.000	0.000	0.000
462	C	495	GLU	-1	-0.794	-0.900	38.164	-0.115	-0.115	0.000	0.000	0.000	0.000
463	C	496	GLU	-1	-0.814	-0.860	41.447	-0.081	-0.081	0.000	0.000	0.000	0.000
464	C	497	ARG	1	0.809	0.902	38.620	0.088	0.088	0.000	0.000	0.000	0.000
465	C	498	ALA	0	-0.029	-0.025	39.147	0.006	0.006	0.000	0.000	0.000	0.000
466	C	499	ALA	0	0.019	0.029	37.282	-0.007	-0.007	0.000	0.000	0.000	0.000
467	C	500	PHE	0	-0.027	-0.024	36.210	0.008	0.008	0.000	0.000	0.000	0.000
468	C	501	ILE	0	-0.023	-0.009	35.565	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	502	THR	0	0.004	-0.012	33.746	0.003	0.003	0.000	0.000	0.000	0.000
470	C	503	SER	0	0.040	0.009	34.620	0.000	0.000	0.000	0.000	0.000	0.000
471	C	504	GLY	0	0.067	0.029	32.789	0.005	0.005	0.000	0.000	0.000	0.000
472	C	505	THR	0	0.066	0.026	29.953	0.000	0.000	0.000	0.000	0.000	0.000
473	C	506	ALA	0	0.028	0.012	32.982	-0.006	-0.006	0.000	0.000	0.000	0.000
474	C	507	GLU	-1	-0.841	-0.880	36.128	-0.045	-0.045	0.000	0.000	0.000	0.000
475	C	508	LEU	0	-0.024	-0.006	32.836	0.002	0.002	0.000	0.000	0.000	0.000
476	C	509	LYS	1	0.873	0.919	34.617	0.104	0.104	0.000	0.000	0.000	0.000
477	C	510	ARG	1	0.834	0.881	37.721	0.050	0.050	0.000	0.000	0.000	0.000
478	C	511	GLN	0	0.005	0.003	38.560	0.006	0.006	0.000	0.000	0.000	0.000
479	C	512	LEU	0	0.008	0.005	35.342	0.000	0.000	0.000	0.000	0.000	0.000
480	C	513	ALA	0	0.012	0.003	40.038	-0.002	-0.002	0.000	0.000	0.000	0.000
481	C	514	ASP	-1	-0.866	-0.927	42.712	-0.061	-0.061	0.000	0.000	0.000	0.000
482	C	515	PHE	0	-0.066	-0.029	41.328	0.002	0.002	0.000	0.000	0.000	0.000
483	C	516	ILE	0	-0.030	-0.022	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
484	C	517	ASN	0	-0.048	-0.022	44.378	0.001	0.001	0.000	0.000	0.000	0.000
485	C	518	ASP	-1	-0.859	-0.928	47.281	-0.073	-0.073	0.000	0.000	0.000	0.000
486	C	519	LYS	1	0.834	0.905	48.519	0.070	0.070	0.000	0.000	0.000	0.000
487	C	520	PRO	0	-0.033	0.027	46.679	0.004	0.004	0.000	0.000	0.000	0.000
488	C	521	ALA	0	0.034	0.003	49.424	-0.001	-0.001	0.000	0.000	0.000	0.000
489	C	522	VAL	0	-0.029	-0.024	45.862	0.002	0.002	0.000	0.000	0.000	0.000
490	C	523	THR	0	0.058	0.031	45.092	-0.002	-0.002	0.000	0.000	0.000	0.000
491	C	524	GLY	0	0.024	0.031	41.485	-0.001	-0.001	0.000	0.000	0.000	0.000
492	C	525	CYS	0	-0.091	-0.060	40.499	-0.003	-0.003	0.000	0.000	0.000	0.000
493	C	526	PHE	0	0.017	0.022	41.106	0.005	0.005	0.000	0.000	0.000	0.000
494	C	527	ARG	1	0.916	0.941	42.416	0.059	0.059	0.000	0.000	0.000	0.000
495	C	528	GLY	0	-0.014	-0.016	44.521	0.005	0.005	0.000	0.000	0.000	0.000
496	C	529	GLU	-1	-0.862	-0.912	44.420	-0.075	-0.075	0.000	0.000	0.000	0.000
497	C	530	LYS	1	0.928	0.967	41.785	0.110	0.110	0.000	0.000	0.000	0.000
498	C	531	GLN	0	-0.033	-0.053	44.424	0.000	0.000	0.000	0.000	0.000	0.000
499	C	532	GLN	0	-0.051	-0.024	47.196	0.001	0.001	0.000	0.000	0.000	0.000
500	C	533	ALA	0	0.055	0.046	48.225	0.002	0.002	0.000	0.000	0.000	0.000
501	C	534	LYS	1	0.971	0.962	49.217	0.045	0.045	0.000	0.000	0.000	0.000
502	C	535	ASP	-1	-0.864	-0.943	48.340	-0.034	-0.034	0.000	0.000	0.000	0.000
503	C	536	ILE	0	-0.022	0.001	43.428	0.001	0.001	0.000	0.000	0.000	0.000
504	C	537	ALA	0	-0.058	0.013	45.508	0.001	0.001	0.000	0.000	0.000	0.000
505	C	538	TRP	0	-0.057	-0.048	46.805	0.003	0.003	0.000	0.000	0.000	0.000
506	C	539	LEU	0	0.017	0.036	46.362	0.003	0.003	0.000	0.000	0.000	0.000
507	C	540	SER	0	-0.031	-0.043	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
508	C	541	ASP	-1	-0.964	-0.994	38.782	-0.044	-0.044	0.000	0.000	0.000	0.000
509	C	542	ASP	-1	-0.926	-0.967	41.922	-0.036	-0.036	0.000	0.000	0.000	0.000
510	C	543	ASP	-1	-0.949	-0.979	38.856	-0.018	-0.018	0.000	0.000	0.000	0.000
511	C	544	ASP	-1	-0.908	-0.945	41.315	-0.003	-0.003	0.000	0.000	0.000	0.000
512	C	545	SER	0	-0.036	-0.020	39.057	0.005	0.005	0.000	0.000	0.000	0.000
513	C	546	ALA	0	-0.023	-0.015	38.881	0.001	0.001	0.000	0.000	0.000	0.000
514	C	547	GLU	-1	-0.792	-0.877	38.072	0.031	0.031	0.000	0.000	0.000	0.000
515	C	548	LEU	0	-0.085	-0.069	40.146	0.003	0.003	0.000	0.000	0.000	0.000
516	C	549	ILE	0	0.096	0.057	36.823	0.000	0.000	0.000	0.000	0.000	0.000
517	C	550	GLU	-1	-0.863	-0.916	34.694	0.036	0.036	0.000	0.000	0.000	0.000
518	C	551	LYS	1	0.769	0.872	36.136	-0.022	-0.022	0.000	0.000	0.000	0.000
519	C	552	TRP	0	-0.050	-0.041	37.359	0.003	0.003	0.000	0.000	0.000	0.000
520	C	553	LEU	0	0.051	0.030	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
521	C	554	ALA	0	-0.043	-0.009	33.288	0.006	0.006	0.000	0.000	0.000	0.000
522	C	555	LYS	1	0.874	0.926	34.287	-0.023	-0.023	0.000	0.000	0.000	0.000
523	C	556	GLY	0	0.032	0.027	33.768	0.003	0.003	0.000	0.000	0.000	0.000
524	C	557	LYS	1	0.854	0.949	34.479	0.001	0.001	0.000	0.000	0.000	0.000
525	C	558	GLY	0	0.087	0.027	36.343	-0.003	-0.003	0.000	0.000	0.000	0.000
526	C	559	PRO	0	0.049	0.028	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
527	C	560	LYS	1	0.837	0.887	40.195	0.022	0.022	0.000	0.000	0.000	0.000
528	C	561	LEU	0	0.044	0.036	34.637	-0.001	-0.001	0.000	0.000	0.000	0.000
529	C	562	CYS	0	-0.019	-0.011	37.827	-0.007	-0.007	0.000	0.000	0.000	0.000
530	C	563	GLU	-1	-0.846	-0.895	39.308	-0.037	-0.037	0.000	0.000	0.000	0.000
531	C	564	MET	0	0.037	0.029	40.929	-0.003	-0.003	0.000	0.000	0.000	0.000
532	C	565	TRP	0	0.050	0.030	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
533	C	566	SER	0	-0.107	-0.071	39.516	-0.006	-0.006	0.000	0.000	0.000	0.000
534	C	567	LYS	1	0.871	0.945	41.941	0.054	0.054	0.000	0.000	0.000	0.000
535	C	568	GLY	0	0.031	-0.019	41.264	-0.005	-0.005	0.000	0.000	0.000	0.000
536	C	569	VAL	0	-0.048	-0.043	37.935	0.002	0.002	0.000	0.000	0.000	0.000
537	C	570	ALA	0	0.104	0.093	35.557	0.004	0.004	0.000	0.000	0.000	0.000
538	C	571	ILE	0	0.077	0.064	29.160	-0.011	-0.011	0.000	0.000	0.000	0.000
539	C	572	ASN	0	-0.058	-0.039	30.098	0.021	0.021	0.000	0.000	0.000	0.000
540	C	573	TRP	0	0.058	0.001	22.880	-0.007	-0.007	0.000	0.000	0.000	0.000
541	C	574	HIS	0	-0.033	-0.046	26.550	0.003	0.003	0.000	0.000	0.000	0.000
542	C	575	LYS	1	0.808	0.853	24.793	0.094	0.094	0.000	0.000	0.000	0.000
543	C	576	LEU	0	0.106	0.130	21.129	0.012	0.012	0.000	0.000	0.000	0.000
544	C	577	TYR	0	0.061	0.039	21.805	0.021	0.021	0.000	0.000	0.000	0.000
545	C	578	LYS	1	0.834	0.920	24.328	-0.018	-0.018	0.000	0.000	0.000	0.000
546	C	579	ASP	-1	-0.820	-0.901	20.356	0.232	0.232	0.000	0.000	0.000	0.000
547	C	580	LYS	1	0.819	0.898	18.485	-0.239	-0.239	0.000	0.000	0.000	0.000
548	C	581	HIS	0	0.015	0.030	17.908	0.023	0.023	0.000	0.000	0.000	0.000
549	C	582	PRO	0	-0.093	-0.040	18.920	0.007	0.007	0.000	0.000	0.000	0.000
550	C	583	LYS	1	0.921	0.970	13.929	0.132	0.132	0.000	0.000	0.000	0.000
551	C	584	ARG	1	0.870	0.938	17.833	0.370	0.370	0.000	0.000	0.000	0.000
552	C	585	ILE	0	0.032	0.001	18.520	-0.041	-0.041	0.000	0.000	0.000	0.000
553	C	586	SER	0	-0.014	0.008	20.852	0.025	0.025	0.000	0.000	0.000	0.000
554	C	587	LEU	0	-0.023	-0.009	22.346	0.028	0.028	0.000	0.000	0.000	0.000
555	C	588	PRO	0	-0.012	-0.013	26.028	-0.011	-0.011	0.000	0.000	0.000	0.000
556	C	589	VAL	0	0.016	0.017	27.440	0.005	0.005	0.000	0.000	0.000	0.000
557	C	590	TYR	0	-0.007	-0.015	30.245	0.023	0.023	0.000	0.000	0.000	0.000
558	C	591	PRO	0	-0.052	0.001	33.537	-0.008	-0.008	0.000	0.000	0.000	0.000
559	C	592	PHE	0	0.002	-0.019	33.323	0.012	0.012	0.000	0.000	0.000	0.000
560	C	593	ALA	0	-0.044	-0.013	38.207	0.003	0.003	0.000	0.000	0.000	0.000
561	C	594	LYS	1	0.950	0.962	41.054	0.148	0.148	0.000	0.000	0.000	0.000
562	C	595	GLU	-1	-0.875	-0.923	42.611	-0.123	-0.123	0.000	0.000	0.000	0.000
563	C	596	PRO	0	0.008	0.003	44.838	-0.006	-0.006	0.000	0.000	0.000	0.000
564	C	597	TYR	0	-0.066	-0.048	45.282	0.008	0.008	0.000	0.000	0.000	0.000
565	C	598	TRP	0	0.020	-0.015	43.760	-0.010	-0.010	0.000	0.000	0.000	0.000
566	C	599	PRO	0	0.038	0.038	48.399	0.006	0.006	0.000	0.000	0.000	0.000
567	C	600	LYS	1	0.971	0.994	51.643	0.109	0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:TYR)