FMO DATABASE

FMODB ID: KG4V3

Calculation Name: 1BPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BPO

Chain ID: A

ChEMBL ID:

UniProt ID: P11442

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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8828626.938147
FMO2-HF: Nuclear repulsion	8637290.51087
FMO2-HF: Total energy	-191336.427277
FMO2-MP2: Total energy	-191890.628556

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.
-3.37	-0.152	0.037	-1.035	-2.218	-0.001

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 : 0.041 / q_NPA : 0.034

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	GLN	0	-0.001	-0.012	3.271	-2.320	0.697	0.039	-1.011	-2.044	-0.001
4	A	4	ILE	0	0.012	0.019	5.390	0.180	0.276	-0.001	-0.003	-0.091	0.000
5	A	5	LEU	0	0.010	0.009	6.323	0.368	0.368	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.004	0.005	8.493	-0.209	-0.209	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.024	-0.012	9.457	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.887	0.938	11.697	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.008	-0.029	11.155	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.000	0.003	13.554	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.864	-0.934	16.778	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.036	-0.023	19.338	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.011	0.002	22.873	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.033	0.014	22.779	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.022	0.000	25.174	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.006	-0.005	26.819	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.035	-0.016	25.729	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.015	0.005	29.539	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.034	-0.016	32.228	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.066	-0.015	31.278	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.039	0.010	31.900	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.059	0.009	29.052	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.048	-0.014	30.595	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.074	-0.044	32.908	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.027	0.027	26.743	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.036	-0.001	28.385	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.002	0.005	29.456	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.007	0.017	30.955	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.049	-0.028	33.372	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.028	28.076	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.004	-0.018	30.988	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.006	0.000	24.623	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.783	-0.871	29.605	0.046	0.046	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.044	-0.047	29.610	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.778	-0.887	26.377	0.048	0.048	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.811	0.900	28.096	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.020	-0.010	31.368	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.009	0.000	26.830	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.037	-0.015	31.321	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.012	-0.001	32.362	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.828	0.905	34.926	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.741	-0.868	35.806	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.782	0.865	38.863	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.016	0.017	40.333	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.031	0.018	42.588	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.835	-0.908	45.241	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.012	0.005	46.272	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.002	0.002	43.853	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.026	-0.017	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.014	0.014	38.822	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.024	-0.007	35.789	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.003	-0.007	36.016	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.017	0.016	30.486	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.759	-0.889	32.951	0.024	0.024	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.026	-0.013	26.636	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.054	-0.031	30.023	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.818	-0.877	32.580	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.024	-0.013	28.649	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.027	-0.040	31.637	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.097	-0.054	33.226	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.021	-0.010	33.875	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.009	-0.002	36.501	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.822	0.897	36.400	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.833	0.902	41.165	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.001	0.009	43.776	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.007	-0.013	43.601	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.007	0.005	44.342	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.020	0.005	43.154	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.801	-0.872	42.652	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.041	-0.024	37.992	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.024	0.004	38.354	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.003	0.031	35.568	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.003	0.006	35.463	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.027	0.004	36.484	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.009	-0.008	34.058	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.030	0.028	34.273	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.009	0.007	36.697	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.899	0.962	38.738	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.030	-0.022	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.019	-0.008	39.400	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.026	0.018	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.025	-0.021	41.412	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.843	0.910	43.010	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.024	0.011	45.153	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.047	0.013	47.013	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.796	0.895	47.307	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.054	-0.019	49.699	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	0.018	45.107	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.004	-0.018	46.710	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.023	0.017	44.686	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.053	-0.026	45.547	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.103	0.047	45.045	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.015	-0.013	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.817	-0.910	42.764	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.001	-0.003	45.383	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.868	0.934	47.980	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.051	0.033	49.275	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.880	0.932	49.763	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.021	0.018	46.694	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.805	0.909	49.271	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.029	-0.031	50.306	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.045	0.024	50.322	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.015	0.000	50.695	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.003	0.022	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.024	0.005	51.458	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.817	-0.913	49.397	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.838	-0.906	46.559	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.001	-0.006	42.281	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.032	-0.014	40.219	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.007	-0.007	33.334	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.034	-0.034	37.831	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.893	0.944	31.267	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.028	-0.018	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.048	-0.025	35.479	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.030	0.013	36.981	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.042	0.006	36.476	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.014	0.003	39.352	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.033	-0.007	41.091	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.000	0.009	40.221	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.006	0.006	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.017	-0.023	40.435	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.020	0.003	38.483	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.039	-0.013	41.804	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.893	-0.954	43.816	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.002	-0.013	44.897	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.004	0.002	46.013	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.010	0.014	41.013	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.022	0.006	43.982	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.040	0.040	41.074	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.006	-0.023	44.365	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.043	0.040	44.920	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.003	0.003	43.715	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.811	-0.908	46.932	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.017	0.013	49.908	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.887	-0.959	52.957	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.055	-0.002	51.371	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.056	0.017	52.059	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.031	-0.026	47.883	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.025	0.027	48.636	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.824	0.895	47.704	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.030	-0.005	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.053	-0.021	40.005	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.771	-0.869	46.283	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.843	0.927	41.280	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.062	0.042	41.283	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.039	0.011	42.522	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.035	-0.041	38.978	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.005	-0.008	36.750	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.006	0.003	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.002	-0.002	41.206	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	CYS	0	-0.100	-0.019	36.339	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.025	0.018	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.013	-0.002	34.564	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.052	-0.030	28.493	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.010	-0.018	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.001	-0.022	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.823	0.897	26.324	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.012	-0.010	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.770	-0.880	34.221	0.037	0.037	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.028	0.008	34.963	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.838	0.913	36.542	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.016	-0.007	39.102	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.821	0.887	40.338	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.010	0.000	37.582	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.019	0.003	37.887	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.008	-0.002	31.483	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.008	0.013	35.141	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.026	0.001	29.881	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.043	0.018	33.350	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.040	-0.014	29.548	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.058	0.017	32.979	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.026	0.000	32.908	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.003	-0.002	33.375	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.028	-0.004	33.714	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.010	0.011	28.319	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.772	0.881	23.786	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.023	0.017	27.902	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.037	0.038	28.736	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.021	0.004	29.878	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.011	0.007	30.815	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.012	-0.003	30.643	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.015	-0.004	34.647	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.008	0.017	35.364	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.006	-0.046	37.680	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.002	0.015	40.553	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.000	-0.005	42.818	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.804	-0.881	44.897	0.023	0.023	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.857	0.913	41.789	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.920	0.960	47.093	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.019	0.019	43.709	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.038	-0.014	41.846	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.020	-0.011	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.004	0.013	38.276	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.027	-0.024	32.288	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.870	-0.933	29.925	0.087	0.087	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.035	-0.039	28.540	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	HIS	0	-0.035	-0.027	25.258	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.023	-0.004	23.708	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.028	0.002	25.836	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.032	-0.016	26.537	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.004	0.003	28.334	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.030	0.020	27.965	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.055	-0.018	30.104	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.019	0.002	27.054	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.883	0.959	30.984	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.004	0.016	30.560	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.889	-0.939	28.485	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.007	0.000	31.484	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.046	-0.024	34.887	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.057	0.039	36.473	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.925	-0.993	38.291	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.903	-0.941	33.869	0.024	0.024	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.001	-0.009	32.794	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.034	-0.019	33.481	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.005	0.000	28.243	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.011	-0.017	30.803	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	CYS	0	-0.040	-0.009	25.043	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.030	-0.005	26.622	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.042	0.020	22.457	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.005	0.003	24.233	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.792	0.889	19.685	-0.163	-0.163	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.117	0.067	24.297	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.016	-0.003	27.203	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.010	0.003	27.230	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.040	0.021	23.790	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.029	-0.015	20.870	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.773	0.873	21.630	-0.143	-0.143	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.029	0.019	19.950	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.009	-0.004	23.139	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.033	0.024	22.610	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.039	-0.022	27.105	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.736	-0.851	30.801	0.030	0.030	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.049	-0.027	33.622	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.021	0.007	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.030	-0.029	40.051	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.042	0.047	37.907	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.033	0.021	39.026	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.002	-0.010	41.907	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.016	0.015	43.298	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.044	-0.015	37.859	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.023	-0.018	35.743	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.004	0.006	35.908	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.031	-0.003	26.718	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.054	-0.026	28.932	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.877	0.953	28.337	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.866	0.947	24.156	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.050	-0.045	24.921	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.010	0.022	18.494	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.837	-0.909	18.464	0.161	0.161	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.064	-0.027	17.283	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.036	0.008	11.190	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.001	-0.024	15.090	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.000	0.023	11.402	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.044	0.010	13.844	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.826	-0.922	11.582	0.286	0.286	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.049	-0.010	14.858	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.008	-0.002	16.601	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.028	0.034	19.934	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.713	-0.836	17.417	0.157	0.157	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.026	-0.022	20.645	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.016	0.009	20.705	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.048	-0.022	20.960	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.006	0.002	21.432	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.010	21.234	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.000	0.021	21.882	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.004	-0.004	22.115	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.015	0.000	21.815	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.736	-0.900	23.701	0.056	0.056	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.801	0.916	23.447	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.041	-0.039	20.745	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.753	-0.868	22.094	0.038	0.038	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.026	-0.004	17.542	0.007	0.007	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.013	-0.006	20.578	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.013	0.006	16.331	0.031	0.031	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.014	-0.019	17.192	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.032	0.008	16.334	0.034	0.034	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.049	-0.049	16.338	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.932	0.975	18.640	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.039	-0.053	17.445	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.025	0.023	16.145	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.023	-0.008	10.767	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.018	-0.009	10.861	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	283	HIS	1	0.855	0.918	11.880	-0.246	-0.246	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.033	0.034	12.744	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.030	-0.004	14.847	0.040	0.040	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.695	-0.808	17.458	0.037	0.037	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.017	-0.015	19.454	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.746	-0.829	23.088	0.012	0.012	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.050	-0.060	20.232	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.014	0.005	20.944	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.011	-0.015	14.907	0.019	0.019	0.000	0.000	0.000	0.000
292	A	292	CYS	0	-0.056	-0.033	13.363	0.032	0.032	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.016	0.027	12.270	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	294	TYR	0	0.087	0.030	5.300	-0.204	-0.204	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.030	-0.010	8.952	-0.214	-0.214	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.023	0.027	5.012	0.183	0.183	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.830	0.921	8.143	-0.171	-0.171	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.021	0.027	9.427	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.011	-0.021	12.069	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.006	0.013	14.844	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.790	-0.873	16.368	0.052	0.052	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.041	-0.002	18.719	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.040	0.006	16.792	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.077	-0.029	21.112	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.040	0.017	24.361	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.020	-0.021	21.496	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.005	0.020	24.268	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.042	0.019	23.906	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.027	-0.037	21.557	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.814	-0.917	24.007	0.049	0.049	0.000	0.000	0.000	0.000
311	A	311	ALA	0	-0.015	-0.007	25.003	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.021	-0.013	20.472	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.013	0.008	22.155	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.012	-0.001	19.988	0.011	0.011	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.069	-0.020	17.812	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.042	0.009	19.495	0.006	0.006	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.003	-0.016	21.365	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.021	0.026	22.156	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.010	-0.016	18.520	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.903	0.923	22.153	-0.048	-0.048	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.837	0.919	20.971	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.058	0.035	23.659	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.043	-0.005	17.433	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.022	0.007	21.772	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.000	0.008	16.071	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.005	0.002	18.000	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.004	-0.002	13.643	0.008	0.008	0.000	0.000	0.000	0.000
328	A	328	CYS	0	-0.045	-0.016	15.496	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.068	0.032	15.065	0.043	0.043	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.845	-0.900	14.015	0.085	0.085	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.807	-0.892	15.923	0.044	0.044	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.808	-0.909	18.035	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.022	-0.011	12.410	-0.076	-0.076	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.016	-0.016	13.390	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.030	0.033	13.934	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.031	0.033	13.140	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.002	-0.023	6.616	-0.090	-0.090	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.013	-0.012	9.883	-0.180	-0.180	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.017	-0.022	11.899	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	340	ASN	0	-0.073	-0.048	10.050	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.080	-0.024	4.448	-0.426	-0.321	-0.001	-0.021	-0.083	0.000
342	A	342	LEU	0	-0.061	-0.033	6.694	-0.127	-0.127	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.064	-0.007	7.126	0.246	0.246	0.000	0.000	0.000	0.000
344	A	344	ASN	0	0.028	0.018	10.980	0.088	0.088	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.063	0.010	14.143	0.031	0.031	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.896	-0.937	16.747	-0.084	-0.084	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.019	-0.008	15.478	0.020	0.020	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.005	0.008	15.625	0.023	0.023	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.007	-0.012	17.621	0.018	0.018	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.815	0.876	21.160	0.010	0.010	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.002	-0.004	17.350	0.012	0.012	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.003	-0.003	20.652	0.008	0.008	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.024	-0.018	22.278	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.698	0.832	21.118	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.020	-0.016	23.107	0.005	0.005	0.000	0.000	0.000	0.000
356	A	356	ASN	0	0.013	0.021	25.069	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.034	-0.013	19.676	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.026	0.017	21.225	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.009	-0.019	18.168	0.006	0.006	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.028	0.001	17.902	-0.030	-0.030	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.811	-0.890	20.212	-0.085	-0.085	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.787	-0.881	20.519	-0.178	-0.178	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.028	-0.009	17.712	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.028	0.011	22.292	0.009	0.009	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.025	0.021	25.513	0.007	0.007	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.820	0.887	20.825	0.176	0.176	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.887	0.950	25.651	0.057	0.057	0.000	0.000	0.000	0.000
368	A	368	PHE	0	0.009	0.007	27.327	0.006	0.006	0.000	0.000	0.000	0.000
369	A	369	ASN	0	0.008	-0.011	29.550	0.010	0.010	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.017	0.016	28.681	0.004	0.004	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.028	-0.013	30.504	0.005	0.005	0.000	0.000	0.000	0.000
372	A	372	PHE	0	0.015	0.001	32.980	0.004	0.004	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.030	-0.018	33.793	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	GLN	0	-0.037	-0.021	31.085	0.005	0.005	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.033	0.033	36.165	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ASN	0	-0.008	0.003	34.132	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.024	-0.023	36.041	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.051	0.044	37.950	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.747	-0.860	30.926	-0.032	-0.032	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.014	-0.006	33.067	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.006	0.002	33.889	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.897	0.947	31.338	0.026	0.026	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.032	-0.022	28.728	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.002	-0.020	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.014	-0.004	33.044	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.068	-0.038	30.518	0.006	0.006	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.002	0.017	27.601	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	PRO	0	0.019	0.025	24.038	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.794	0.874	23.350	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.040	0.037	28.634	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.050	-0.018	26.731	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.013	-0.005	29.346	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.819	0.905	32.235	0.022	0.022	0.000	0.000	0.000	0.000
394	A	394	THR	0	0.013	0.003	33.557	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.039	-0.010	36.655	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.831	-0.885	35.899	-0.043	-0.043	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.020	-0.015	34.873	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.013	0.008	37.248	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.889	0.913	39.149	0.038	0.038	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.809	0.920	33.930	0.052	0.052	0.000	0.000	0.000	0.000
401	A	401	PHE	0	0.008	-0.022	36.735	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	GLN	0	-0.054	-0.040	41.645	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	SER	0	-0.053	-0.026	42.184	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.061	-0.012	41.634	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	PRO	0	-0.015	-0.006	44.547	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.003	-0.001	47.653	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLN	0	0.016	-0.017	49.436	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	PRO	0	-0.020	-0.014	51.307	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.044	0.035	53.487	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLN	0	-0.029	-0.003	47.797	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.008	0.009	46.900	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	SER	0	0.052	0.029	46.323	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	PRO	0	0.079	0.021	41.008	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.010	0.025	42.017	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.015	0.002	43.729	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.061	-0.030	41.664	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.022	-0.026	36.522	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.044	-0.003	40.572	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.006	0.015	43.247	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.041	0.014	36.983	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.050	-0.018	37.410	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.043	-0.019	40.301	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	ASP	-1	-0.935	-0.956	41.637	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	424	GLN	0	-0.078	-0.048	34.743	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	GLY	0	-0.001	0.000	39.116	0.002	0.002	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.061	-0.024	40.795	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.034	0.000	40.788	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	428	ASN	0	0.108	0.046	38.492	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	LYS	1	0.831	0.897	41.863	0.014	0.014	0.000	0.000	0.000	0.000
430	A	430	TYR	0	-0.040	-0.033	42.111	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.729	-0.846	38.926	-0.022	-0.022	0.000	0.000	0.000	0.000
432	A	432	SER	0	0.015	-0.010	43.649	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.028	-0.004	46.785	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.798	-0.871	45.377	-0.022	-0.022	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.048	0.007	46.400	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	CYS	0	-0.023	-0.025	48.333	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.835	0.898	49.572	0.019	0.019	0.000	0.000	0.000	0.000
438	A	438	PRO	0	0.003	0.000	50.956	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	VAL	0	-0.017	-0.005	52.854	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.001	-0.005	54.997	0.001	0.001	0.000	0.000	0.000	0.000
441	A	441	GLN	0	0.001	0.005	57.125	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	GLN	0	-0.033	-0.004	56.145	0.001	0.001	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.033	0.016	60.514	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ARG	1	0.863	0.937	58.528	0.010	0.010	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.860	0.913	58.349	0.006	0.006	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.055	0.020	58.380	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.017	0.004	52.761	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.046	0.021	53.063	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.801	-0.889	54.143	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.779	0.883	50.446	0.006	0.006	0.000	0.000	0.000	0.000
451	A	451	TRP	0	0.068	0.012	49.401	0.000	0.000	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.019	-0.007	50.173	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.825	0.893	52.013	0.005	0.005	0.000	0.000	0.000	0.000
454	A	454	GLU	-1	-0.803	-0.871	49.019	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	455	ASP	-1	-0.829	-0.884	47.119	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.853	0.918	44.667	0.005	0.005	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.028	-0.021	45.576	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.756	-0.848	42.406	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	459	CYS	0	-0.035	-0.008	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	SER	0	0.060	0.019	47.944	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.733	-0.857	49.742	-0.013	-0.013	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.848	-0.908	49.353	-0.018	-0.018	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.011	0.002	50.031	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.036	0.009	52.773	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	ASP	-1	-0.794	-0.873	55.650	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.012	0.002	53.602	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.003	-0.005	55.703	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	LYS	1	0.806	0.890	58.413	0.012	0.012	0.000	0.000	0.000	0.000
469	A	469	SER	0	-0.059	-0.021	60.630	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	VAL	0	-0.073	-0.025	60.672	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.775	-0.875	61.950	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	472	PRO	0	0.071	0.028	61.995	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.003	-0.011	62.680	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.040	-0.024	57.446	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	ALA	0	0.003	0.021	57.962	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LEU	0	0.001	0.009	58.013	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	SER	0	-0.008	-0.022	57.000	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	VAL	0	-0.009	-0.008	52.876	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	TYR	0	-0.032	-0.062	53.467	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.038	-0.012	54.433	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	ARG	1	0.826	0.880	50.164	0.006	0.006	0.000	0.000	0.000	0.000
482	A	482	ALA	0	-0.077	-0.025	49.877	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ASN	0	-0.049	-0.011	50.394	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	VAL	0	0.000	0.006	52.169	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	485	PRO	0	-0.002	-0.006	53.303	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	ASN	0	-0.010	-0.001	56.203	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	LYS	1	0.815	0.895	55.259	0.013	0.013	0.000	0.000	0.000	0.000

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