FMO DATABASE

FMODB ID: G5KQ1

Calculation Name: 5ITG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ITG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWR5

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	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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9149669.93017
FMO2-HF: Nuclear repulsion	8961733.563908
FMO2-HF: Total energy	-187936.366262
FMO2-MP2: Total energy	-188486.038604

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.
-23.163	-14.535	16.577	-8.706	-16.496	-0.05

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 : -0.010 / q_NPA : 0.010

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	THR	0	0.008	0.006	3.871	-1.987	-0.015	-0.012	-0.928	-1.032	0.004
4	A	4	ARG	1	0.908	0.950	5.334	2.585	2.585	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.775	-0.895	6.493	-1.475	-1.475	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.017	-0.025	8.265	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.048	-0.014	3.019	-0.030	0.501	0.068	-0.088	-0.511	0.000
8	A	8	LYS	1	0.854	0.936	2.799	-2.230	-1.395	0.999	-0.725	-1.109	-0.009
9	A	9	SER	0	-0.042	-0.012	2.768	0.318	0.953	0.109	-0.134	-0.610	0.000
10	A	10	LEU	0	-0.015	-0.008	2.457	-2.080	-0.078	4.432	-2.385	-4.049	-0.011
11	A	11	PRO	0	0.028	0.008	2.691	0.189	-1.901	4.688	0.077	-2.674	0.009
12	A	12	ALA	0	0.010	-0.004	5.366	-0.966	-0.956	0.000	-0.025	0.016	0.000
13	A	13	ASN	0	-0.092	-0.040	7.283	0.121	0.121	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.017	-0.007	6.106	-0.276	-0.276	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.002	0.018	8.996	0.094	0.094	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.032	0.010	8.258	-0.210	-0.210	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.003	-0.005	9.721	0.129	0.129	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.039	0.001	12.888	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.052	-0.070	15.174	0.050	0.050	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.884	-0.937	15.024	-0.481	-0.481	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.052	-0.037	12.348	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.897	-0.942	15.010	-0.580	-0.580	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	0.005	17.615	0.050	0.050	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.096	-0.042	16.914	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.812	0.886	20.564	0.278	0.278	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.042	-0.027	23.225	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.038	0.023	24.841	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.042	-0.017	25.144	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.017	0.013	25.702	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.780	0.895	24.539	0.367	0.367	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.034	0.006	25.973	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.018	0.008	27.264	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.010	0.010	20.451	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.010	0.007	22.263	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.039	-0.003	18.339	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.040	0.032	20.987	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.022	0.004	20.569	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.793	0.899	14.339	0.901	0.901	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.069	0.041	18.339	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.834	0.924	19.932	0.324	0.324	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.736	-0.838	23.186	-0.323	-0.323	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.017	0.000	18.576	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.033	0.020	18.453	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.009	-0.026	19.836	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.002	-0.002	21.257	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.696	-0.832	14.273	-0.732	-0.732	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.044	-0.040	18.874	0.036	0.036	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.037	-0.015	20.884	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.028	0.000	18.576	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.879	-0.935	19.736	-0.261	-0.261	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.063	-0.029	21.344	0.042	0.042	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.045	-0.031	24.455	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.069	0.040	21.904	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.875	-0.911	22.940	-0.288	-0.288	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.037	0.005	24.164	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.043	0.037	20.342	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.003	-0.012	20.861	0.032	0.032	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.024	0.020	21.029	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.003	-0.009	22.103	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.003	0.000	23.332	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.016	-0.010	26.182	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.034	0.004	26.989	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.035	0.003	27.600	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.093	0.029	28.279	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.040	-0.022	26.994	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.766	-0.895	25.599	-0.256	-0.256	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.984	0.994	20.342	0.354	0.354	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.028	-0.013	22.123	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.849	0.922	22.956	0.216	0.216	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.919	0.960	15.086	0.590	0.590	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.902	0.947	18.303	0.470	0.470	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.019	-0.017	18.455	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.930	-0.978	17.943	-0.470	-0.470	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.822	-0.901	14.269	-0.731	-0.731	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.006	-0.012	14.066	-0.133	-0.133	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.849	0.905	14.399	0.492	0.492	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.001	0.012	12.659	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.019	-0.022	9.246	-0.408	-0.408	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.805	-0.891	10.448	-1.360	-1.360	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.110	-0.055	12.719	0.064	0.064	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.010	0.015	8.061	0.061	0.061	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.041	-0.044	10.344	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.050	-0.033	8.188	0.181	0.181	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.021	-0.018	10.134	0.162	0.162	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.019	-0.009	12.616	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.820	-0.905	14.458	-0.402	-0.402	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.008	0.002	17.852	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.053	0.042	19.778	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.015	0.003	23.128	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.022	0.006	24.355	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.040	0.024	22.134	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.786	0.888	19.523	0.063	0.063	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.029	-0.005	15.781	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.036	-0.003	14.639	0.040	0.040	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.023	-0.001	9.588	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.862	0.923	10.628	0.713	0.713	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.014	-0.002	6.029	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.040	0.007	9.466	0.164	0.164	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.041	-0.008	11.776	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	0.008	13.721	0.048	0.048	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.059	-0.010	16.674	0.068	0.068	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.891	0.929	13.333	0.803	0.803	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.824	-0.903	17.954	-0.525	-0.525	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.006	0.010	19.308	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.015	0.014	21.199	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.045	-0.020	24.431	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.053	0.017	27.021	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.028	-0.031	30.142	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.061	-0.018	28.452	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.805	-0.916	30.487	-0.205	-0.205	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.031	-0.004	31.318	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.961	-0.974	33.872	-0.172	-0.172	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.008	0.000	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.026	-0.012	28.807	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.002	30.513	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.860	0.928	29.714	0.246	0.246	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.009	-0.011	25.898	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.003	0.005	30.227	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.010	-0.009	32.726	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.860	-0.904	31.297	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.013	-0.006	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.010	0.021	29.152	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.062	0.001	27.384	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.854	0.917	28.781	0.240	0.240	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.033	-0.012	29.852	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.010	0.010	30.274	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.004	-0.029	27.131	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.038	-0.019	29.324	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.036	-0.004	26.748	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.046	-0.023	28.572	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.044	-0.029	30.957	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.868	-0.947	33.236	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.039	0.019	36.668	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.032	-0.006	34.926	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.022	-0.045	33.552	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.058	-0.026	38.628	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.013	-0.005	41.347	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.001	-0.015	43.873	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.906	-0.965	44.012	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.041	-0.008	46.782	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.041	-0.026	50.127	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.024	0.037	47.965	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.015	-0.015	48.126	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.027	0.019	41.628	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.810	-0.893	45.214	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.010	0.001	45.981	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.840	-0.902	48.324	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.009	-0.005	40.729	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.039	0.009	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.014	0.011	39.838	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.000	0.011	41.897	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.802	0.868	43.847	0.104	0.104	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.029	-0.010	42.996	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.688	-0.813	39.797	-0.164	-0.164	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.005	0.006	43.194	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.877	0.964	46.792	0.108	0.108	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.086	-0.064	44.135	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.025	0.023	43.051	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.847	-0.913	42.102	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.916	0.953	36.551	0.165	0.165	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.001	0.033	37.591	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.062	-0.044	36.185	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.045	-0.055	35.404	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.035	0.003	33.383	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.006	-0.007	35.290	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.066	0.039	38.970	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.076	-0.063	34.004	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.021	0.003	35.003	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.015	0.009	37.068	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.679	-0.794	39.704	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.036	-0.019	36.327	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.023	-0.012	38.275	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.796	0.861	40.343	0.131	0.131	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.785	0.873	39.105	0.157	0.157	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.748	0.872	34.156	0.187	0.187	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.019	0.017	40.807	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.847	-0.926	44.435	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.088	-0.033	41.961	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.028	-0.007	44.004	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.042	-0.018	40.891	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.835	0.889	37.858	0.154	0.154	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.058	0.036	39.367	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.009	-0.011	34.548	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.045	-0.019	34.483	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.009	-0.006	34.217	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	MET	0	0.015	0.007	28.247	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.023	-0.023	31.593	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.045	-0.036	28.098	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.740	-0.831	29.954	-0.256	-0.256	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.003	-0.008	31.682	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.015	0.001	33.390	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.873	0.916	37.039	0.116	0.116	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.037	-0.030	40.189	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.028	0.007	34.293	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.061	0.050	37.988	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.031	-0.005	38.774	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.044	-0.005	39.499	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.026	0.002	37.164	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.797	0.893	39.174	0.121	0.121	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.879	0.935	42.190	0.119	0.119	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.008	0.007	40.266	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.014	-0.013	35.811	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.016	0.011	41.825	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.011	0.003	45.264	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.040	-0.038	43.153	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.006	44.606	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.934	0.961	46.174	0.096	0.096	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.037	-0.014	48.651	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.860	0.946	45.326	0.121	0.121	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.816	-0.921	48.376	-0.099	-0.099	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.026	-0.011	49.787	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.946	-0.963	51.802	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.009	0.010	44.278	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.051	-0.031	47.021	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.802	0.886	47.919	0.088	0.088	0.000	0.000	0.000	0.000
216	A	216	TRP	0	0.021	0.014	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.001	-0.012	42.409	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.836	-0.923	44.334	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.874	-0.903	46.658	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.085	-0.035	43.877	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.006	0.005	40.113	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.028	-0.035	38.392	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.023	-0.005	38.356	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.007	0.033	35.604	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.040	-0.053	36.871	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.026	-0.003	34.485	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.034	0.026	34.334	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.018	-0.003	29.505	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.777	-0.899	29.361	-0.180	-0.180	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.764	0.879	20.178	0.345	0.345	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.012	-0.007	24.621	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.002	-0.018	20.253	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.006	0.003	20.852	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.001	-0.009	20.666	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.004	0.014	14.901	0.032	0.032	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.014	0.010	18.178	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.061	0.010	15.122	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.820	-0.895	14.141	-0.252	-0.252	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.008	0.004	14.646	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.050	0.020	11.708	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.841	0.911	10.062	0.056	0.056	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.911	0.954	9.936	0.139	0.139	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.016	0.012	10.974	0.069	0.069	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.030	0.029	5.911	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.026	-0.020	6.300	-0.145	-0.145	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.066	-0.028	8.303	0.226	0.226	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.025	-0.019	6.911	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.014	0.012	4.325	0.501	0.763	-0.001	-0.100	-0.161	0.000
249	A	249	LEU	0	-0.026	-0.005	2.063	-10.699	-8.503	5.742	-3.601	-4.336	-0.038
250	A	250	ASP	-1	-0.931	-0.976	2.558	-2.857	-0.677	0.549	-0.761	-1.968	-0.005
251	A	251	ASP	-1	-0.706	-0.839	3.779	-2.189	-2.094	0.003	-0.036	-0.062	0.000
252	A	252	ASP	-1	-0.870	-0.934	7.473	-0.777	-0.777	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.111	-0.045	10.740	0.280	0.280	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.026	0.051	10.026	0.136	0.136	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.077	-0.053	11.983	0.216	0.216	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.000	-0.010	14.615	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.014	0.000	16.952	0.029	0.029	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.734	-0.832	20.167	-0.210	-0.210	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.855	-0.942	21.738	-0.207	-0.207	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.019	-0.012	22.722	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.018	0.025	23.711	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.030	0.001	26.426	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.020	0.002	26.661	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.015	0.028	30.592	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.030	-0.018	31.283	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.736	-0.844	34.891	-0.128	-0.128	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.814	-0.893	36.768	-0.161	-0.161	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.038	-0.018	37.973	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.001	0.004	32.870	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.011	0.016	37.620	0.006	0.006	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.818	-0.895	36.147	-0.153	-0.153	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.001	0.010	35.147	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.729	0.818	31.835	0.164	0.164	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.031	0.025	26.979	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.007	0.013	27.453	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.032	-0.012	26.484	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.778	-0.887	28.340	-0.180	-0.180	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.813	0.909	26.978	0.184	0.184	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.000	0.016	24.198	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.023	-0.014	25.827	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.052	-0.018	27.562	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.007	-0.001	30.123	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.004	0.004	31.473	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.051	-0.019	35.779	0.009	0.009	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.008	-0.001	39.379	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.818	-0.884	42.365	-0.110	-0.110	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.008	0.000	37.738	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.045	-0.058	40.425	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.830	-0.902	42.997	-0.092	-0.092	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.052	0.006	36.718	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.760	-0.862	38.977	-0.135	-0.135	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.021	0.011	40.169	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.017	0.003	38.924	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.830	0.914	31.967	0.186	0.186	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.008	0.006	38.122	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.865	0.892	40.712	0.082	0.082	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.077	-0.024	39.669	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.037	0.021	33.106	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.026	-0.017	35.574	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.015	0.013	38.487	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.035	0.005	39.766	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.038	0.006	32.423	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.021	0.011	37.896	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.058	-0.008	40.987	0.006	0.006	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.035	-0.007	36.202	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	CYS	0	-0.027	-0.017	37.288	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	PHE	0	-0.006	0.007	39.870	0.003	0.003	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.021	0.008	43.348	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.035	0.009	40.353	0.004	0.004	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.016	-0.008	40.273	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.033	0.002	41.999	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.019	0.006	42.612	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.004	0.005	41.778	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.074	-0.071	37.135	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.875	-0.910	31.905	-0.090	-0.090	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.066	-0.039	30.933	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.021	-0.019	31.812	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.752	-0.851	29.473	-0.098	-0.098	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.838	-0.911	32.007	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.004	-0.003	34.367	0.007	0.007	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.100	-0.043	33.191	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.852	-0.916	31.462	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.762	-0.834	36.140	-0.035	-0.035	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.026	-0.036	39.779	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.807	-0.872	42.052	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.007	0.007	40.629	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.005	0.005	37.745	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.003	-0.004	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ASN	0	0.016	0.002	44.360	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.008	0.024	38.703	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.955	0.974	38.673	0.055	0.055	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.069	-0.039	43.304	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	TYR	0	0.067	0.029	44.041	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.001	0.006	40.254	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.010	0.001	44.077	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.899	0.966	46.889	0.047	0.047	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.758	-0.842	49.019	-0.053	-0.053	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.007	0.007	44.451	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.020	0.011	43.375	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.064	-0.036	47.221	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.015	0.001	49.860	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.002	0.015	43.248	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.862	0.920	47.042	0.088	0.088	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.026	0.008	44.254	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.009	0.004	40.480	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.002	0.002	41.258	0.004	0.004	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.017	-0.013	39.386	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.066	-0.004	38.052	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.039	0.018	39.400	0.004	0.004	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.068	0.024	39.823	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.898	-0.959	40.760	-0.071	-0.071	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.025	0.019	37.655	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	TYR	0	0.021	0.008	34.509	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.818	0.871	36.440	0.062	0.062	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.825	-0.883	36.176	-0.072	-0.072	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.061	-0.040	32.156	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.003	0.005	32.559	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.025	-0.017	33.876	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.010	0.000	30.228	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.794	0.859	28.796	0.181	0.181	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.023	-0.015	29.360	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.021	-0.023	30.462	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.026	-0.025	23.586	0.006	0.006	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.864	0.897	25.719	0.063	0.063	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.073	-0.022	20.879	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.091	-0.041	20.134	-0.038	-0.038	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.024	-0.035	24.765	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.779	-0.856	27.452	-0.175	-0.175	0.000	0.000	0.000	0.000
369	A	369	GLN	0	0.024	0.006	29.022	0.006	0.006	0.000	0.000	0.000	0.000
370	A	370	THR	0	-0.036	-0.045	33.115	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.054	0.012	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.803	0.875	31.530	0.167	0.167	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.013	0.009	33.204	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.011	-0.009	36.556	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.049	-0.032	37.311	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.785	-0.881	40.072	-0.106	-0.106	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.018	0.020	42.816	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.014	-0.002	44.161	0.003	0.003	0.000	0.000	0.000	0.000
379	A	379	SER	0	0.020	-0.021	43.992	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.779	0.883	37.521	0.120	0.120	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.007	0.005	43.690	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLN	0	-0.021	-0.009	46.847	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.031	0.002	43.239	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	PHE	0	-0.031	-0.031	39.332	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	TRP	0	-0.040	-0.032	44.128	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.005	-0.015	47.555	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.854	-0.927	48.927	-0.069	-0.069	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.015	-0.015	47.531	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.024	0.001	50.622	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.752	0.840	53.324	0.064	0.064	0.000	0.000	0.000	0.000
391	A	391	ARG	1	0.852	0.924	52.407	0.065	0.065	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.039	-0.012	54.373	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.026	0.019	56.252	0.003	0.003	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.855	-0.936	57.263	-0.056	-0.056	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.893	-0.938	56.684	-0.053	-0.053	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.868	0.941	59.769	0.042	0.042	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.848	0.923	52.632	0.054	0.054	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.765	-0.851	55.922	-0.042	-0.042	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.079	0.045	55.663	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	SER	0	-0.104	-0.085	54.975	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.782	0.848	49.471	0.049	0.049	0.000	0.000	0.000	0.000
402	A	402	ILE	0	0.032	0.021	50.374	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.023	0.009	51.622	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	PHE	0	0.013	0.008	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.041	0.023	48.064	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.007	0.003	48.787	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.017	-0.012	51.206	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	SER	0	0.011	-0.017	47.295	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.050	-0.043	46.196	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.026	-0.017	48.202	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.764	-0.838	50.878	-0.042	-0.042	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.039	0.015	44.249	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.018	0.011	47.072	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.760	0.858	48.711	0.043	0.043	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.016	0.017	46.705	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.928	0.960	46.607	0.040	0.040	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.755	-0.852	43.085	-0.046	-0.046	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.885	-0.951	46.157	-0.037	-0.037	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.731	0.866	40.754	0.049	0.049	0.000	0.000	0.000	0.000
420	A	420	GLY	0	-0.034	-0.004	46.183	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	GLY	0	-0.031	-0.005	43.817	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.031	-0.028	44.339	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	TYR	0	-0.084	-0.063	41.738	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.790	-0.886	42.557	-0.060	-0.060	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.009	0.000	42.120	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	426	SER	0	-0.016	-0.010	40.477	0.003	0.003	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.689	-0.829	42.460	-0.088	-0.088	0.000	0.000	0.000	0.000
428	A	428	PRO	0	-0.038	-0.027	41.911	0.003	0.003	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.004	0.001	45.028	0.003	0.003	0.000	0.000	0.000	0.000
430	A	430	TYR	0	-0.055	-0.045	48.075	0.005	0.005	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.059	0.032	49.815	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.913	-0.969	52.589	-0.057	-0.057	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.060	-0.024	55.091	0.003	0.003	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.834	-0.923	52.954	-0.060	-0.060	0.000	0.000	0.000	0.000
435	A	435	TRP	0	0.060	0.018	46.666	0.003	0.003	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.917	0.961	53.205	0.044	0.044	0.000	0.000	0.000	0.000
437	A	437	LEU	0	-0.066	-0.041	56.352	0.003	0.003	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.005	-0.007	51.575	0.002	0.002	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.786	0.883	48.544	0.059	0.059	0.000	0.000	0.000	0.000
440	A	440	ALA	0	-0.028	0.012	54.479	0.003	0.003	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.796	-0.891	57.318	-0.037	-0.037	0.000	0.000	0.000	0.000
442	A	442	ASP	-1	-0.832	-0.854	59.450	-0.039	-0.039	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.055	-0.007	58.049	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	444	GLU	-1	-0.786	-0.899	59.339	-0.037	-0.037	0.000	0.000	0.000	0.000
445	A	445	SER	0	-0.058	-0.073	60.029	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	SER	0	0.029	0.006	54.618	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.054	0.029	55.690	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.840	0.932	57.727	0.043	0.043	0.000	0.000	0.000	0.000
449	A	449	LEU	0	-0.024	0.013	52.193	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.078	0.019	52.267	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ALA	0	0.000	0.019	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	PHE	0	-0.024	-0.023	51.061	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	ASP	-1	-0.815	-0.892	53.885	-0.061	-0.061	0.000	0.000	0.000	0.000
454	A	454	GLY	0	-0.035	-0.009	53.283	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	TRP	0	0.033	0.002	51.110	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.786	0.880	56.583	0.059	0.059	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.833	-0.884	59.065	-0.056	-0.056	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.067	-0.020	58.479	0.002	0.002	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.862	-0.913	62.214	-0.040	-0.040	0.000	0.000	0.000	0.000
460	A	460	THR	0	-0.018	-0.029	59.585	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	SER	0	-0.034	-0.031	61.512	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.952	-0.981	61.817	-0.038	-0.038	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.016	0.005	55.202	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.799	-0.890	58.682	-0.048	-0.048	0.000	0.000	0.000	0.000
465	A	465	GLN	0	-0.034	-0.025	60.179	0.001	0.001	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.910	0.965	57.720	0.039	0.039	0.000	0.000	0.000	0.000
467	A	467	VAL	0	0.013	0.004	54.991	0.001	0.001	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.019	-0.007	57.281	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	VAL	0	-0.050	-0.025	60.065	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.000	-0.005	54.429	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.844	0.915	54.525	0.046	0.046	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.768	0.911	56.091	0.035	0.035	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.006	0.002	55.442	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	ILE	0	0.005	0.005	51.101	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	ARG	1	0.683	0.808	53.533	0.040	0.040	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.901	-0.928	55.288	-0.023	-0.023	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.740	0.846	55.670	0.026	0.026	0.000	0.000	0.000	0.000
478	A	478	GLY	0	0.061	0.060	51.481	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	VAL	0	0.000	-0.032	46.576	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	LYS	1	0.810	0.860	43.499	0.036	0.036	0.000	0.000	0.000	0.000
481	A	481	ALA	0	-0.040	-0.005	49.414	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	ALA	0	-0.025	-0.014	52.159	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.039	0.001	46.831	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	484	PRO	0	-0.058	-0.022	50.865	0.003	0.003	0.000	0.000	0.000	0.000

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