FMO DATABASE

FMODB ID: R9QY8

Calculation Name: 5GHT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GHT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JGL0

Base Structure: X-ray

Registration Date: 2023-06-22

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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8290112.229148
FMO2-HF: Nuclear repulsion	8108610.178222
FMO2-HF: Total energy	-181502.050926
FMO2-MP2: Total energy	-182035.706571

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-18.381	-10.41	8.688	-3.315	-13.347	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.032

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	3	LYS	1	0.897	0.928	2.408	-6.809	-4.294	2.848	-1.747	-3.616	0.001
4	A	4	GLU	-1	-0.903	-0.945	3.458	1.574	0.253	0.113	1.722	-0.515	0.000
5	A	5	ALA	0	-0.008	0.004	6.334	-0.305	-0.305	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.004	0.001	2.741	-1.475	-0.285	0.728	-0.433	-1.486	-0.005
7	A	7	LEU	0	-0.009	-0.024	4.693	0.282	0.401	-0.001	-0.006	-0.111	0.000
8	A	8	GLH	0	-0.087	-0.066	6.749	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.881	0.928	7.823	1.427	1.427	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.038	-0.017	6.601	0.100	0.100	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.870	0.928	9.330	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.869	-0.901	12.100	-0.586	-0.586	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.039	0.011	12.644	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.031	-0.023	13.606	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.784	-0.890	15.340	0.076	0.076	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.019	17.443	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.009	-0.016	16.704	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.796	0.906	18.605	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.052	0.033	21.663	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.022	0.007	22.645	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.030	-0.007	22.545	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.972	-0.989	24.056	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.070	-0.028	27.646	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.032	-0.005	29.209	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.073	-0.052	27.336	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.057	-0.029	27.711	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.034	0.015	21.972	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.789	0.865	25.110	0.181	0.181	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.020	0.016	20.626	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.035	-0.028	21.494	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.012	-0.019	19.259	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.047	0.044	19.037	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.854	0.920	20.841	0.194	0.194	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.821	-0.904	19.262	-0.266	-0.266	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.001	-0.005	20.608	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.678	-0.790	14.051	-0.298	-0.298	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.032	0.022	16.963	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.040	0.006	18.737	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.011	-0.026	17.821	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.013	0.007	15.444	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.013	0.006	16.850	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.022	-0.021	20.142	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.028	-0.005	15.337	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.034	0.016	15.515	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.012	-0.001	19.031	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.839	0.914	20.920	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.004	0.002	18.615	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.002	-0.011	20.710	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.024	-0.006	23.134	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.698	0.823	21.267	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.862	-0.924	21.927	0.094	0.094	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.025	-0.003	25.102	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.051	0.037	26.528	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.069	-0.050	27.543	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.018	0.007	25.330	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.016	0.018	27.087	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.019	0.024	23.449	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.040	-0.021	25.268	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	0.010	23.378	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.015	0.009	23.635	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.911	23.178	0.283	0.283	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.027	-0.018	22.455	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.060	0.043	20.559	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.033	-0.051	23.287	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.772	-0.878	26.533	-0.265	-0.265	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.820	-0.898	28.729	-0.228	-0.228	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.064	-0.005	24.817	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.045	0.022	23.237	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.758	-0.858	27.314	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.110	-0.073	30.981	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.002	0.004	25.181	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.049	0.042	29.248	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.793	0.868	30.606	0.190	0.190	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.841	-0.879	30.564	-0.148	-0.148	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.864	0.945	31.489	0.141	0.141	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.854	0.911	27.750	0.149	0.149	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.857	-0.933	27.668	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.009	20.317	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.032	-0.029	22.782	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.007	-0.005	17.365	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.004	0.006	17.982	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.001	-0.017	15.775	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.824	-0.948	14.280	-0.458	-0.458	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.065	-0.027	15.336	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.068	0.022	16.505	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.001	-0.025	13.023	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.007	0.016	15.174	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.072	-0.050	18.214	0.082	0.082	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.003	0.027	14.727	0.043	0.043	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.840	-0.924	19.269	-0.452	-0.452	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.015	-0.008	22.517	0.039	0.039	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.020	-0.016	19.660	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.717	-0.825	20.810	-0.480	-0.480	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.960	-0.984	23.370	-0.252	-0.252	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.786	0.874	26.513	0.281	0.281	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.022	-0.018	23.969	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.042	-0.012	25.359	0.021	0.021	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.082	-0.024	26.371	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.020	0.002	26.147	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.001	0.004	20.690	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.046	-0.027	19.242	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.031	0.028	14.577	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.031	-0.012	14.210	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	0.022	11.849	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.760	-0.856	11.117	-0.716	-0.716	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.840	0.921	8.643	0.556	0.556	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.814	0.928	9.639	0.521	0.521	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.000	11.819	-0.122	-0.122	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.021	-0.006	10.781	0.167	0.167	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.866	-0.925	13.780	-0.605	-0.605	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.805	0.894	15.390	0.642	0.642	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.858	-0.936	11.047	-1.805	-1.805	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.053	-0.039	11.484	-0.155	-0.155	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.003	0.010	14.142	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.103	-0.073	17.411	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.023	-0.030	20.146	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.867	-0.937	19.463	-0.345	-0.345	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.047	-0.017	19.477	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.030	-0.012	19.059	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.050	0.033	12.870	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.030	-0.011	11.083	0.021	0.021	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.013	0.002	8.303	-0.214	-0.214	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.056	0.002	8.103	-0.265	-0.265	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.019	-0.003	2.872	-0.729	-0.290	0.085	-0.098	-0.427	0.000
125	A	125	VAL	0	-0.026	-0.006	3.958	-2.281	-2.057	0.002	-0.058	-0.169	0.000
126	A	126	PRO	0	-0.009	-0.005	6.692	-0.499	-0.499	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.013	0.008	2.726	0.159	0.961	0.137	-0.188	-0.752	-0.001
128	A	128	GLY	0	-0.019	-0.008	2.696	-5.538	-3.728	1.082	-1.431	-1.461	-0.016
129	A	129	ALA	0	-0.050	-0.012	2.341	-0.743	0.628	1.901	-0.847	-2.425	-0.004
130	A	130	ASN	0	-0.005	-0.028	3.465	0.893	0.958	0.048	0.103	-0.215	0.000
131	A	131	SER	0	0.025	-0.025	7.048	0.465	0.465	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.014	0.004	9.157	0.171	0.171	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.804	0.895	8.600	0.370	0.370	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.838	-0.909	4.317	-1.236	-1.048	-0.001	-0.010	-0.177	0.000
135	A	135	LEU	0	-0.039	-0.032	5.025	0.614	0.614	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.023	0.042	7.125	-0.288	-0.288	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.013	-0.017	9.638	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.080	-0.064	12.120	0.038	0.038	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.045	0.012	9.797	0.077	0.077	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.006	-0.007	7.715	0.148	0.148	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.011	0.007	9.111	0.055	0.055	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.058	-0.043	11.137	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.003	-0.013	5.983	0.082	0.082	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.032	0.019	9.959	0.048	0.048	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.022	0.006	12.187	0.047	0.047	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.746	0.858	8.918	-0.971	-0.971	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.885	-0.951	10.906	0.368	0.368	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.086	-0.022	13.798	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.030	-0.045	17.037	0.044	0.044	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.983	0.989	15.565	-0.577	-0.577	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.911	0.954	17.813	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.017	0.009	17.246	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.831	0.905	16.059	-0.474	-0.474	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.795	-0.871	17.915	0.149	0.149	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.019	0.003	17.985	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.006	0.005	15.852	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.028	-0.033	16.452	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.026	0.005	18.634	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.037	0.005	13.426	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.018	0.006	13.248	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.042	-0.018	15.982	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.014	0.012	16.405	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.008	-0.010	12.901	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.008	-0.005	14.417	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.045	-0.026	17.722	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.900	-0.947	13.111	-0.516	-0.516	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.039	-0.007	15.880	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.001	0.000	9.776	0.080	0.080	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.738	-0.838	12.629	0.028	0.028	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.020	-0.006	15.293	0.028	0.028	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.826	-0.904	14.067	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.038	0.015	17.507	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.122	-0.082	14.297	0.056	0.056	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.030	0.010	12.201	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.003	-0.016	8.473	0.147	0.147	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.039	0.021	5.052	-0.145	-0.145	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.007	0.004	2.377	-0.664	-0.095	1.746	-0.322	-1.993	0.002
178	A	178	ASN	0	-0.008	-0.010	6.313	-0.436	-0.436	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.006	-0.002	9.017	-0.128	-0.128	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.804	-0.877	7.837	2.495	2.495	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.018	0.007	9.737	-0.189	-0.189	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.013	0.006	12.560	-0.124	-0.124	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.794	-0.885	13.754	0.643	0.643	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.715	-0.836	13.488	0.626	0.626	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.014	-0.002	16.118	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.768	0.867	16.970	-0.668	-0.668	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.919	-0.945	17.931	0.608	0.608	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.078	-0.037	20.288	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.008	0.005	22.859	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.017	0.004	19.821	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.058	-0.010	17.455	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.817	-0.885	22.098	0.237	0.237	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.023	-0.001	17.874	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.821	0.889	21.300	-0.170	-0.170	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.863	0.907	20.145	-0.255	-0.255	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.797	-0.887	24.996	0.099	0.099	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.013	-0.002	26.000	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.725	0.878	19.224	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.001	0.008	24.439	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.027	0.010	27.015	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.019	0.011	28.114	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.757	0.832	27.799	-0.080	-0.080	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.713	-0.834	29.612	0.074	0.074	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.112	-0.099	32.436	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.869	0.941	33.595	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.025	0.027	35.987	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.029	0.022	35.607	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.036	-0.044	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.053	-0.037	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.060	-0.016	29.900	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.002	-0.004	32.357	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.022	0.015	34.027	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.085	-0.062	32.414	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.001	0.014	29.684	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.036	0.008	27.672	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.039	0.010	20.984	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.023	-0.006	24.642	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.911	-0.963	26.893	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.025	-0.022	30.509	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.028	0.007	32.613	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.828	-0.913	35.703	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.047	-0.015	36.516	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.021	0.000	32.630	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.014	0.001	35.648	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.850	-0.920	37.776	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.772	-0.875	39.558	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.805	0.877	41.346	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.779	0.886	41.895	0.025	0.025	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.027	0.020	38.961	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.015	-0.018	40.695	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.853	-0.891	43.585	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.003	-0.009	37.216	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.046	0.022	38.020	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.985	1.005	41.997	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.041	-0.011	45.201	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.743	0.864	40.394	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.018	0.002	43.649	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.017	-0.006	38.818	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.838	-0.933	43.007	0.015	0.015	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.074	-0.034	41.237	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.860	-0.944	41.029	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.043	-0.002	39.762	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.899	0.949	36.234	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.032	-0.012	30.547	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	TRP	0	-0.028	-0.008	33.378	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.032	-0.011	34.507	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.038	0.005	35.472	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.867	0.889	36.411	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.790	-0.896	31.968	0.117	0.117	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.863	-0.918	34.940	0.105	0.105	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.803	-0.862	37.737	0.056	0.056	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.833	0.904	31.255	-0.105	-0.105	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.821	0.902	32.805	-0.118	-0.118	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.854	0.901	34.249	-0.078	-0.078	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.019	0.018	34.221	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.048	0.028	29.880	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.842	-0.902	32.746	0.074	0.074	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.018	-0.007	35.230	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.049	0.016	32.326	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.006	0.010	30.537	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.012	-0.020	32.829	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.013	-0.010	35.492	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	MET	0	0.022	0.021	29.333	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.009	0.005	32.354	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.868	0.937	34.501	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	266	HIS	0	-0.038	-0.019	35.158	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.027	-0.006	34.408	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.023	-0.004	29.817	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.015	0.002	26.271	0.012	0.012	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.891	0.948	22.763	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.785	-0.888	21.412	-0.057	-0.057	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.046	0.033	22.966	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.033	-0.023	25.502	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.843	-0.939	21.062	0.112	0.112	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.790	0.876	20.643	0.098	0.098	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.017	0.021	22.502	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.071	-0.041	25.370	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.032	-0.001	22.051	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.802	-0.863	17.292	0.307	0.307	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.009	0.019	20.578	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.008	-0.004	18.438	0.026	0.026	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.013	0.008	21.868	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.016	-0.015	23.552	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.016	-0.013	25.375	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.036	-0.001	24.505	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.001	0.001	25.887	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.009	-0.004	30.557	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.801	-0.897	32.015	0.100	0.100	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.021	0.011	32.825	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.826	-0.867	31.282	0.024	0.024	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.011	-0.032	29.914	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.761	0.828	27.060	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	293	HIS	1	0.775	0.902	26.233	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.793	-0.895	23.569	0.071	0.071	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.055	0.037	20.121	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.849	0.884	19.994	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.819	-0.876	23.418	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.008	0.008	23.908	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.059	0.020	21.298	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.058	-0.035	23.217	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.029	-0.008	26.411	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.017	0.007	22.495	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.111	0.043	22.420	-0.029	-0.029	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.073	-0.028	25.814	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.026	-0.030	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.054	0.023	26.625	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.869	0.931	27.598	0.105	0.105	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.034	-0.010	30.186	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.015	-0.004	31.407	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.075	0.040	31.328	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.042	0.021	27.186	0.007	0.007	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.043	0.006	26.846	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.030	0.001	28.371	0.009	0.009	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.040	0.015	26.843	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.017	0.010	23.408	0.011	0.011	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.016	0.012	25.523	0.014	0.014	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.028	-0.015	27.497	0.013	0.013	0.000	0.000	0.000	0.000
318	A	318	CYS	0	-0.052	-0.023	22.579	0.013	0.013	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.041	-0.009	23.937	0.018	0.018	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.004	-0.002	25.833	0.018	0.018	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.866	-0.921	28.666	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.771	-0.871	31.668	0.027	0.027	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.816	-0.900	34.054	0.005	0.005	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.003	-0.004	31.960	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.040	-0.040	31.348	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.821	0.896	33.363	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.023	-0.005	35.895	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.016	0.001	32.414	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.809	0.879	33.860	0.007	0.007	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.886	0.925	36.494	0.023	0.023	0.000	0.000	0.000	0.000
331	A	331	MET	0	-0.020	-0.004	34.923	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.005	0.005	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.769	-0.867	37.398	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.830	-0.879	40.404	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	335	TYR	0	0.034	0.021	39.059	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.898	0.950	40.388	0.030	0.030	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.841	0.888	42.229	0.023	0.023	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.802	-0.893	44.524	-0.048	-0.048	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.030	-0.025	39.891	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.046	-0.016	45.483	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.791	-0.880	48.327	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.043	0.020	48.978	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.884	0.935	45.131	0.035	0.035	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.813	0.893	51.783	0.022	0.022	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.033	0.014	54.131	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.015	0.013	53.800	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.006	-0.005	54.575	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.063	-0.039	57.879	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.038	-0.020	58.998	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	TRP	0	0.041	0.021	57.855	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	ASN	0	-0.078	-0.054	61.632	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.016	-0.002	63.922	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.060	-0.018	60.947	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.880	-0.936	63.287	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.887	-0.920	63.844	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.021	0.018	64.709	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.927	-0.966	66.243	-0.034	-0.034	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.007	-0.001	63.037	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.003	-0.006	59.925	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	TYR	0	-0.019	-0.010	59.544	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.026	-0.018	58.819	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.021	0.010	56.409	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.038	-0.052	57.340	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.031	0.017	54.994	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.037	0.024	57.110	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.848	0.910	52.661	0.049	0.049	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.075	-0.028	53.359	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.054	-0.024	50.117	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.857	0.907	42.992	0.057	0.057	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.744	-0.884	45.855	-0.065	-0.065	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.010	0.005	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.051	-0.025	43.714	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.044	0.029	46.574	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.009	0.007	46.735	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.052	-0.031	44.302	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.010	0.006	47.491	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.036	0.013	50.965	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	ASN	0	0.030	0.001	46.764	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.026	0.015	50.722	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.046	0.027	52.103	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ILE	0	0.014	0.015	52.769	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.033	-0.030	48.818	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.064	-0.022	53.151	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.021	-0.006	55.945	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.048	-0.019	58.298	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.010	0.006	58.356	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.809	-0.913	60.277	-0.030	-0.030	0.000	0.000	0.000	0.000
388	A	388	PRO	0	-0.006	-0.002	58.192	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.863	-0.929	58.152	-0.035	-0.035	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.784	0.890	60.516	0.030	0.030	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.064	-0.030	56.551	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.039	0.033	55.243	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	VAL	0	-0.037	-0.019	54.694	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.026	0.002	52.701	0.003	0.003	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.010	-0.006	53.632	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.015	-0.007	51.804	0.003	0.003	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.736	-0.847	53.450	-0.048	-0.048	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.051	-0.028	49.314	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.840	-0.924	45.709	-0.058	-0.058	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-1.015	-1.001	43.982	-0.087	-0.087	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.828	-0.909	47.850	-0.064	-0.064	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.839	-0.905	51.571	-0.047	-0.047	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.095	-0.064	54.945	0.005	0.005	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.036	0.001	50.803	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.031	0.011	54.294	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.887	0.961	45.834	0.065	0.065	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.046	-0.001	51.580	0.004	0.004	0.000	0.000	0.000	0.000
408	A	408	SER	0	-0.165	-0.101	48.700	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.039	0.042	50.770	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.850	0.914	45.718	0.058	0.058	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.064	0.023	51.981	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	THR	0	0.023	0.005	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.857	-0.951	49.532	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.804	0.887	53.470	0.032	0.032	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.026	0.014	56.519	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.036	-0.020	51.678	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	GLU	-1	-0.894	-0.927	56.154	-0.036	-0.036	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.837	0.940	58.778	0.037	0.037	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.002	0.014	58.574	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	TYR	0	-0.067	-0.043	57.615	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	HIS	0	-0.021	-0.027	51.106	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.039	0.001	52.197	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.043	-0.008	50.739	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.871	-0.949	51.456	-0.071	-0.071	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.023	0.023	54.319	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.004	-0.017	52.392	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.860	0.936	49.405	0.083	0.083	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.767	-0.852	54.092	-0.055	-0.055	0.000	0.000	0.000	0.000
429	A	429	VAL	0	-0.006	0.001	57.431	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	-0.012	0.001	53.905	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.871	-0.916	55.890	-0.062	-0.062	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.802	0.891	57.324	0.059	0.059	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.016	-0.012	58.279	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.043	-0.009	57.948	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.022	-0.014	54.273	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.879	-0.920	47.924	-0.091	-0.091	0.000	0.000	0.000	0.000
437	A	437	GLY	0	0.048	0.002	50.169	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	GLY	0	-0.042	-0.004	49.065	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.004	-0.001	46.739	0.002	0.002	0.000	0.000	0.000	0.000
440	A	440	HIS	0	-0.032	-0.022	43.497	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	441	ALA	0	0.042	0.024	48.171	0.002	0.002	0.000	0.000	0.000	0.000
442	A	442	ILE	0	0.077	0.051	48.255	0.002	0.002	0.000	0.000	0.000	0.000
443	A	443	ALA	0	-0.031	-0.020	47.047	0.003	0.003	0.000	0.000	0.000	0.000
444	A	444	ALA	0	0.005	0.014	48.070	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.009	-0.004	48.452	0.003	0.003	0.000	0.000	0.000	0.000
446	A	446	ILE	0	-0.014	-0.003	49.438	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	447	ARG	1	0.885	0.940	48.274	0.079	0.079	0.000	0.000	0.000	0.000
448	A	448	PHE	0	0.025	0.003	51.913	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.060	0.027	55.533	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.833	0.908	56.918	0.049	0.049	0.000	0.000	0.000	0.000
451	A	451	ASN	0	-0.040	-0.026	59.307	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.809	0.883	61.277	0.053	0.053	0.000	0.000	0.000	0.000
453	A	453	ILE	0	0.022	0.017	59.698	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.864	-0.934	61.972	-0.038	-0.038	0.000	0.000	0.000	0.000
455	A	455	GLU	-1	-0.845	-0.897	63.865	-0.047	-0.047	0.000	0.000	0.000	0.000
456	A	456	PHE	0	0.024	0.006	56.499	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	457	ILE	0	0.005	0.004	61.500	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.805	0.899	63.228	0.042	0.042	0.000	0.000	0.000	0.000
459	A	459	LEU	0	0.004	-0.003	62.257	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PHE	0	0.007	-0.006	57.104	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	ASN	0	0.007	-0.007	61.156	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.780	-0.879	64.046	-0.042	-0.042	0.000	0.000	0.000	0.000
463	A	463	ALA	0	-0.044	-0.017	60.130	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.010	-0.011	58.203	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.006	0.008	61.903	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	ARG	1	0.700	0.815	62.535	0.051	0.051	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.040	-0.007	57.549	0.000	0.000	0.000	0.000	0.000	0.000

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