FMO DATABASE

FMODB ID: 82ZKY

Calculation Name: 4XZC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: A

ChEMBL ID:

UniProt ID: B8PWH3

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8917120.775404
FMO2-HF: Nuclear repulsion	8730444.49903
FMO2-HF: Total energy	-186676.276374
FMO2-MP2: Total energy	-187214.651116

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.
-4.263	1.301	0.642	-2.502	-3.705	0.002

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 : 0.028 / q_NPA : 0.017

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	ASN	0	0.008	-0.027	3.603	-2.791	0.371	-0.014	-1.588	-1.560	0.005
4	A	4	GLN	0	-0.028	-0.014	3.483	0.468	1.000	0.021	-0.094	-0.458	0.000
5	A	5	ILE	0	-0.022	0.014	6.987	0.338	0.338	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.921	0.963	6.533	1.421	1.421	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.010	11.424	0.100	0.100	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.035	-0.032	15.125	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.017	-0.005	17.746	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.973	0.984	19.807	0.285	0.285	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.933	0.980	21.790	0.246	0.246	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.747	-0.874	17.182	-0.479	-0.479	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.029	-0.026	15.179	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.850	-0.933	17.749	-0.375	-0.375	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.990	-1.000	18.691	-0.339	-0.339	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.011	0.017	10.485	0.050	0.050	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.009	-0.008	15.500	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.925	0.979	17.467	0.269	0.269	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.026	0.018	15.671	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.001	-0.008	12.537	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.013	-0.021	15.592	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.948	-0.993	18.986	-0.238	-0.238	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.888	0.960	12.570	0.502	0.502	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.063	-0.036	15.319	0.035	0.035	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.000	0.017	17.889	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.016	0.014	19.546	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.917	0.958	22.748	0.224	0.224	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.047	0.019	26.312	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.001	0.015	28.934	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.063	0.016	30.262	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.021	-0.011	26.658	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.067	-0.047	29.154	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.085	-0.075	23.620	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.008	0.005	23.862	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.009	0.001	22.343	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.044	0.013	17.001	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.048	-0.004	22.594	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.949	-0.985	26.012	-0.145	-0.145	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.012	0.000	28.584	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.071	-0.045	29.610	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.026	-0.003	28.209	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.791	-0.832	30.910	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.061	-0.046	30.051	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.025	-0.043	33.671	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.005	-0.009	33.396	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.003	-0.013	29.271	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.880	-0.942	35.072	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.028	0.003	38.575	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.951	0.956	32.167	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.038	0.011	35.067	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.022	-0.018	38.215	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.104	-0.037	40.541	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.032	0.035	38.109	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.020	-0.013	40.002	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.913	-0.967	36.717	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.946	37.064	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.888	0.961	32.798	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.907	-0.963	32.340	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.956	0.979	33.410	0.038	0.038	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.905	-0.951	30.885	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.078	-0.049	28.814	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.008	0.012	29.218	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.056	0.028	30.720	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.046	-0.027	26.094	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.075	-0.048	26.413	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.069	0.050	27.272	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.017	0.000	25.993	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.051	-0.020	21.877	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.910	-0.966	24.069	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.008	0.023	26.348	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.074	-0.075	23.891	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.911	0.977	20.269	0.128	0.128	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.066	0.025	19.859	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.035	0.014	22.472	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.057	0.033	19.709	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.015	-0.014	21.572	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.077	0.057	16.759	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.079	-0.040	17.921	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.742	-0.852	19.243	-0.378	-0.378	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.022	-0.007	16.422	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.063	0.030	14.369	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.058	-0.040	14.911	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.044	-0.032	17.639	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.035	0.004	12.288	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.012	0.035	12.153	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.023	0.006	10.015	0.035	0.035	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.053	0.033	12.822	0.045	0.045	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.018	0.005	16.428	0.077	0.077	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.020	-0.002	11.717	0.042	0.042	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.929	-0.978	14.945	-0.559	-0.559	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.055	-0.038	16.305	0.079	0.079	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.023	0.002	19.033	0.052	0.052	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.006	-0.003	14.189	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.958	0.988	18.622	0.463	0.463	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.094	-0.047	20.855	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.027	0.006	21.522	0.042	0.042	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.899	-0.943	21.598	-0.277	-0.277	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.909	0.961	24.838	0.286	0.286	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.033	-0.011	27.217	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.003	0.990	27.050	0.178	0.178	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.872	-0.942	29.867	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.060	-0.022	31.133	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.010	0.006	27.119	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.924	0.976	31.091	0.129	0.129	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	-0.005	33.211	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.051	0.026	27.154	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.783	-0.879	27.599	-0.190	-0.190	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.038	-0.016	30.009	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.909	0.937	32.575	0.104	0.104	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.010	0.001	25.886	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.001	-0.022	30.953	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.926	-0.959	32.064	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.016	0.014	32.457	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.043	-0.020	28.800	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.947	0.987	32.178	0.082	0.082	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.001	0.003	35.786	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.000	-0.002	36.860	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.041	-0.005	35.790	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.876	-0.945	38.096	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.027	0.006	39.360	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.742	-0.866	39.696	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.014	-0.005	35.712	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.002	0.016	34.987	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.009	-0.015	35.576	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.035	-0.019	34.777	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.016	27.010	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.037	0.006	31.218	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.896	0.956	33.075	0.128	0.128	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.008	0.002	29.751	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.023	0.021	28.125	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.076	-0.056	28.728	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.842	0.924	30.464	0.196	0.196	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.023	0.009	20.478	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.743	0.848	26.276	0.255	0.255	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.021	-0.004	27.464	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.842	-0.912	27.374	-0.235	-0.235	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.040	-0.031	22.746	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.900	0.947	23.553	0.237	0.237	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.043	0.024	20.786	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.773	-0.875	24.502	-0.240	-0.240	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.005	0.016	22.555	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.025	-0.005	25.393	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.001	-0.004	28.584	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.002	-0.002	26.584	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.055	-0.004	23.696	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.921	0.975	26.846	0.196	0.196	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.021	-0.027	30.384	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.063	-0.029	32.637	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.030	-0.029	35.502	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.018	0.009	36.985	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.009	-0.031	41.222	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.028	-0.027	41.368	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.013	0.004	42.453	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.005	-0.001	44.627	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.860	-0.926	46.158	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.020	-0.023	37.526	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.939	0.976	43.318	0.087	0.087	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.019	0.009	41.463	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.028	-0.010	41.356	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.054	0.019	44.513	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.913	-0.963	43.485	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.073	0.024	39.652	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.062	-0.032	43.980	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.000	0.001	46.183	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.777	-0.905	43.274	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.002	0.008	41.541	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.923	0.976	43.618	0.067	0.067	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.874	-0.933	45.917	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.026	-0.003	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.041	-0.053	43.618	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.001	-0.002	45.258	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.765	-0.841	43.583	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.018	0.016	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.027	-0.016	44.042	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.869	0.922	45.480	0.066	0.066	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.840	0.909	41.291	0.082	0.082	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.944	0.979	44.009	0.090	0.090	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.006	-0.012	45.926	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.027	0.000	47.222	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.046	-0.003	42.255	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.157	-0.072	46.405	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.002	0.006	48.952	0.001	0.001	0.000	0.000	0.000	0.000
183	A	198	HIS	0	0.000	0.000	52.861	0.002	0.002	0.000	0.000	0.000	0.000
184	A	199	VAL	0	0.059	0.025	54.924	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	200	ASN	0	0.018	-0.002	57.654	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	201	TRP	0	0.007	0.007	57.148	0.000	0.000	0.000	0.000	0.000	0.000
187	A	202	GLY	0	0.074	0.029	58.050	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.814	0.865	58.031	0.050	0.050	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.929	-0.965	61.041	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.025	-0.012	59.517	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.042	-0.036	60.047	0.000	0.000	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.042	-0.014	62.031	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.060	0.033	65.162	0.001	0.001	0.000	0.000	0.000	0.000
194	A	209	LYS	1	0.916	0.973	66.639	0.040	0.040	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.091	0.025	65.461	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	GLN	0	0.040	0.028	66.064	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.001	0.006	63.471	0.000	0.000	0.000	0.000	0.000	0.000
198	A	213	VAL	0	-0.080	-0.054	62.018	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	214	PHE	0	-0.020	-0.009	64.117	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	ASN	0	-0.036	-0.014	66.068	0.000	0.000	0.000	0.000	0.000	0.000
201	A	216	PRO	0	0.000	0.017	60.935	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	PRO	0	0.013	0.013	60.964	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	TRP	0	-0.041	-0.033	57.912	0.001	0.001	0.000	0.000	0.000	0.000
204	A	219	GLY	0	-0.017	-0.016	59.839	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.817	-0.926	59.283	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.029	0.018	58.540	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	ASN	0	-0.012	-0.010	56.010	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	223	LYS	1	0.927	0.996	54.599	0.048	0.048	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.024	0.001	49.816	0.000	0.000	0.000	0.000	0.000	0.000
210	A	225	GLY	0	0.037	0.005	49.790	0.003	0.003	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.881	0.944	43.552	0.084	0.084	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.053	-0.055	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	228	GLY	0	-0.007	0.010	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	229	ILE	0	-0.015	-0.006	44.116	0.000	0.000	0.000	0.000	0.000	0.000
215	A	230	PRO	0	0.044	0.012	47.832	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	LEU	0	-0.003	-0.020	51.437	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.051	0.029	53.447	0.000	0.000	0.000	0.000	0.000	0.000
218	A	233	VAL	0	0.021	0.012	49.222	0.000	0.000	0.000	0.000	0.000	0.000
219	A	234	THR	0	-0.010	-0.011	48.311	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.051	-0.022	50.676	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	MET	0	0.063	0.025	53.681	0.001	0.001	0.000	0.000	0.000	0.000
222	A	237	VAL	0	-0.046	-0.023	47.178	0.000	0.000	0.000	0.000	0.000	0.000
223	A	238	LYS	1	0.962	0.980	48.596	0.068	0.068	0.000	0.000	0.000	0.000
224	A	239	VAL	0	0.026	0.031	51.891	0.001	0.001	0.000	0.000	0.000	0.000
225	A	240	ALA	0	-0.051	-0.020	50.941	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	GLU	-1	-0.999	-1.018	47.215	-0.078	-0.078	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.026	0.004	50.840	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	ASP	-1	-0.769	-0.835	54.090	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	244	GLY	0	0.016	0.015	53.445	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	HIS	0	0.017	-0.020	50.006	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.921	0.940	53.011	0.057	0.057	0.000	0.000	0.000	0.000
232	A	247	ARG	1	0.952	0.998	56.069	0.053	0.053	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.016	-0.003	51.543	0.001	0.001	0.000	0.000	0.000	0.000
234	A	249	GLU	-1	-0.953	-0.984	55.472	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	250	ASP	-1	-0.859	-0.929	58.155	-0.052	-0.052	0.000	0.000	0.000	0.000
236	A	251	ILE	0	0.026	0.023	57.214	0.001	0.001	0.000	0.000	0.000	0.000
237	A	252	ARG	1	0.934	0.972	54.683	0.068	0.068	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.952	0.967	60.041	0.052	0.052	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.035	0.030	62.923	0.002	0.002	0.000	0.000	0.000	0.000
240	A	255	LEU	0	-0.035	-0.025	58.686	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	LEU	0	-0.054	-0.021	63.253	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	ASP	-1	-0.890	-0.939	65.414	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.040	-0.014	64.053	0.001	0.001	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.927	0.958	64.589	0.051	0.051	0.000	0.000	0.000	0.000
245	A	260	LYS	1	0.919	0.962	67.456	0.040	0.040	0.000	0.000	0.000	0.000
246	A	261	TRP	0	0.002	0.013	70.376	0.001	0.001	0.000	0.000	0.000	0.000
247	A	262	ILE	0	-0.026	-0.033	67.388	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.946	-0.981	71.071	-0.042	-0.042	0.000	0.000	0.000	0.000
249	A	264	ASP	-1	-0.903	-0.950	72.571	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	265	ASN	0	-0.052	-0.024	74.759	0.002	0.002	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.787	0.910	70.447	0.041	0.041	0.000	0.000	0.000	0.000
252	A	267	ASP	-1	-0.929	-0.973	74.517	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.939	-0.959	76.206	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	269	LEU	0	-0.095	-0.048	69.569	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.954	-0.977	70.551	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	271	ASP	-1	-0.876	-0.948	70.632	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	272	GLY	0	0.022	0.032	67.650	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	273	LYS	1	0.909	0.947	65.320	0.042	0.042	0.000	0.000	0.000	0.000
259	A	274	GLY	0	0.083	0.034	66.090	0.001	0.001	0.000	0.000	0.000	0.000
260	A	275	ASP	-1	-0.862	-0.931	64.866	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	276	GLU	-1	-0.975	-0.998	59.266	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.026	-0.007	61.010	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	278	VAL	0	0.081	0.032	61.040	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	279	LYS	1	0.945	1.003	57.542	0.056	0.056	0.000	0.000	0.000	0.000
265	A	280	THR	0	0.020	0.012	56.596	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.020	-0.005	56.187	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	282	THR	0	-0.037	-0.041	56.261	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.868	0.950	48.708	0.081	0.081	0.000	0.000	0.000	0.000
269	A	284	GLN	0	0.036	0.006	52.148	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	285	LEU	0	0.001	0.009	52.602	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	286	ALA	0	-0.050	-0.026	50.698	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	287	ASP	-1	-0.882	-0.957	48.094	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.015	0.007	47.714	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	289	ILE	0	-0.017	-0.011	48.799	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.873	-0.921	42.403	-0.116	-0.116	0.000	0.000	0.000	0.000
276	A	291	LEU	0	-0.026	-0.014	43.244	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	292	ALA	0	0.020	0.010	44.618	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.899	0.961	44.797	0.088	0.088	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.834	0.912	39.030	0.119	0.119	0.000	0.000	0.000	0.000
280	A	295	SER	0	0.039	0.023	41.403	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	296	SER	0	-0.034	-0.028	43.575	0.000	0.000	0.000	0.000	0.000	0.000
282	A	297	ALA	0	-0.044	-0.010	40.725	0.001	0.001	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.008	0.016	37.065	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	299	ARG	1	0.951	0.975	40.155	0.075	0.075	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.005	-0.008	42.815	0.001	0.001	0.000	0.000	0.000	0.000
286	A	301	GLN	0	-0.012	-0.009	37.745	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.044	0.037	37.002	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	303	ALA	0	-0.047	-0.037	32.882	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	304	GLN	0	-0.019	-0.014	32.704	0.002	0.002	0.000	0.000	0.000	0.000
290	A	305	ILE	0	-0.017	-0.015	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.810	-0.876	26.688	-0.268	-0.268	0.000	0.000	0.000	0.000
292	A	307	SER	0	-0.008	-0.043	23.005	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	308	ILE	0	0.042	0.022	18.823	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	309	PHE	0	0.012	0.015	21.231	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	310	SER	0	0.035	0.012	23.244	0.000	0.000	0.000	0.000	0.000	0.000
296	A	311	SER	0	-0.017	0.008	18.306	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	312	TYR	0	-0.011	-0.028	16.055	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	313	TYR	0	-0.021	-0.016	19.246	0.000	0.000	0.000	0.000	0.000	0.000
299	A	314	TRP	0	-0.027	-0.040	19.862	0.002	0.002	0.000	0.000	0.000	0.000
300	A	315	ALA	0	0.003	-0.001	15.227	0.004	0.004	0.000	0.000	0.000	0.000
301	A	316	TRP	0	-0.018	-0.017	16.777	0.005	0.005	0.000	0.000	0.000	0.000
302	A	317	LYS	1	0.869	0.943	18.846	0.220	0.220	0.000	0.000	0.000	0.000
303	A	318	ALA	0	-0.047	-0.011	16.538	0.029	0.029	0.000	0.000	0.000	0.000
304	A	319	GLY	0	-0.047	-0.023	16.979	0.021	0.021	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.048	-0.019	11.304	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	321	THR	0	0.020	0.007	11.202	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	322	PRO	0	0.094	0.015	10.746	-0.162	-0.162	0.000	0.000	0.000	0.000
308	A	323	VAL	0	0.007	0.011	7.109	-0.329	-0.329	0.000	0.000	0.000	0.000
309	A	324	THR	0	-0.003	0.009	6.379	-0.603	-0.603	0.000	0.000	0.000	0.000
310	A	325	PHE	0	0.010	0.012	8.102	0.029	0.029	0.000	0.000	0.000	0.000
311	A	326	PRO	0	0.044	0.016	3.970	0.301	0.433	-0.001	-0.030	-0.102	0.000
312	A	327	THR	0	-0.020	-0.004	4.852	0.407	0.407	0.000	0.000	0.000	0.000
313	A	328	LEU	0	-0.033	-0.010	6.501	0.394	0.394	0.000	0.000	0.000	0.000
314	A	329	SER	0	0.016	0.009	8.220	0.128	0.128	0.000	0.000	0.000	0.000
315	A	330	GLN	0	0.025	0.004	6.374	-0.151	-0.151	0.000	0.000	0.000	0.000
316	A	331	PHE	0	-0.041	-0.018	8.514	0.244	0.244	0.000	0.000	0.000	0.000
317	A	332	LEU	0	-0.026	-0.039	11.140	0.105	0.105	0.000	0.000	0.000	0.000
318	A	333	PHE	0	0.039	0.037	10.779	0.039	0.039	0.000	0.000	0.000	0.000
319	A	334	GLU	-1	-0.833	-0.922	10.829	-0.104	-0.104	0.000	0.000	0.000	0.000
320	A	335	MET	0	-0.130	-0.073	13.852	0.062	0.062	0.000	0.000	0.000	0.000
321	A	336	GLY	0	0.052	0.039	16.421	0.034	0.034	0.000	0.000	0.000	0.000
322	A	337	GLN	0	-0.035	-0.009	13.844	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	338	GLY	0	0.001	-0.005	18.332	0.035	0.035	0.000	0.000	0.000	0.000
324	A	339	PRO	0	0.047	0.034	21.389	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.810	0.909	15.599	0.109	0.109	0.000	0.000	0.000	0.000
326	A	341	GLY	0	0.107	0.059	19.802	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	342	GLY	0	0.053	0.010	21.946	0.021	0.021	0.000	0.000	0.000	0.000
328	A	343	LYS	1	1.015	0.987	23.301	0.027	0.027	0.000	0.000	0.000	0.000
329	A	344	LYS	1	0.957	0.995	19.131	0.028	0.028	0.000	0.000	0.000	0.000
330	A	345	MET	0	0.030	0.033	18.051	0.004	0.004	0.000	0.000	0.000	0.000
331	A	346	ILE	0	0.044	0.021	18.763	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.946	0.977	20.491	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	348	ALA	0	0.030	0.012	15.750	0.021	0.021	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.037	-0.014	15.219	0.015	0.015	0.000	0.000	0.000	0.000
335	A	350	THR	0	-0.070	-0.042	16.998	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	351	ASN	0	-0.042	-0.028	17.547	0.008	0.008	0.000	0.000	0.000	0.000
337	A	352	THR	0	-0.037	0.007	11.670	0.075	0.075	0.000	0.000	0.000	0.000
338	A	353	PRO	0	0.038	0.018	11.158	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	354	LEU	0	-0.022	-0.001	7.888	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	355	LYS	1	0.988	0.966	12.089	0.097	0.097	0.000	0.000	0.000	0.000
341	A	356	TRP	0	0.010	0.001	9.555	0.117	0.117	0.000	0.000	0.000	0.000
342	A	357	GLY	0	0.047	0.031	14.394	0.005	0.005	0.000	0.000	0.000	0.000
343	A	358	LYS	1	1.018	0.990	15.684	0.018	0.018	0.000	0.000	0.000	0.000
344	A	359	LYS	1	0.917	0.976	17.706	0.225	0.225	0.000	0.000	0.000	0.000
345	A	360	ILE	0	0.047	0.014	16.234	0.002	0.002	0.000	0.000	0.000	0.000
346	A	361	ILE	0	-0.020	-0.005	19.212	0.013	0.013	0.000	0.000	0.000	0.000
347	A	362	SER	0	-0.085	-0.032	21.684	0.011	0.011	0.000	0.000	0.000	0.000
348	A	363	LEU	0	-0.031	-0.011	20.660	0.004	0.004	0.000	0.000	0.000	0.000
349	A	364	PHE	0	-0.036	-0.024	20.579	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	365	ALA	0	0.013	0.003	25.721	0.011	0.011	0.000	0.000	0.000	0.000
351	A	366	GLU	-1	-0.900	-0.943	29.386	-0.079	-0.079	0.000	0.000	0.000	0.000
352	A	367	ASP	-1	-1.003	-1.014	31.171	-0.095	-0.095	0.000	0.000	0.000	0.000
353	A	368	ASP	-1	-0.881	-0.942	33.444	-0.056	-0.056	0.000	0.000	0.000	0.000
354	A	369	PHE	0	-0.115	-0.056	34.654	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	370	ASN	0	0.023	0.014	36.792	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	GLY	0	-0.006	-0.013	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	372	ASN	0	0.069	0.030	39.024	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	373	LYS	1	1.002	1.003	33.614	0.085	0.085	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.006	0.015	34.647	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	375	TYR	0	-0.085	-0.045	35.830	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	376	MET	0	0.020	0.032	31.079	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	377	HIS	0	0.051	0.008	31.284	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.013	0.001	29.906	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	379	GLY	0	0.039	0.019	27.222	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	380	VAL	0	0.001	0.007	26.831	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	381	LEU	0	-0.027	0.004	20.486	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	382	THR	0	0.081	0.030	24.907	0.012	0.012	0.000	0.000	0.000	0.000
368	A	383	ALA	0	0.056	0.014	23.181	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.036	0.015	23.199	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	385	ARG	1	0.839	0.907	24.691	0.160	0.160	0.000	0.000	0.000	0.000
371	A	386	MET	0	0.025	0.014	16.954	-0.027	-0.027	0.000	0.000	0.000	0.000
372	A	387	SER	0	-0.005	0.004	19.734	-0.035	-0.035	0.000	0.000	0.000	0.000
373	A	388	GLU	-1	-0.846	-0.895	21.393	-0.269	-0.269	0.000	0.000	0.000	0.000
374	A	389	MET	0	0.015	-0.005	16.098	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	390	GLY	0	0.025	0.024	16.676	-0.067	-0.067	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.036	0.016	17.336	-0.040	-0.040	0.000	0.000	0.000	0.000
377	A	392	CYS	0	-0.145	-0.045	18.275	0.005	0.005	0.000	0.000	0.000	0.000
378	A	393	PHE	0	-0.003	-0.037	13.071	-0.044	-0.044	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.016	0.014	12.723	-0.140	-0.140	0.000	0.000	0.000	0.000
380	A	395	VAL	0	-0.005	0.004	14.184	0.064	0.064	0.000	0.000	0.000	0.000
381	A	396	VAL	0	0.031	0.006	11.057	0.028	0.028	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.020	0.033	7.764	-0.095	-0.095	0.000	0.000	0.000	0.000
383	A	398	VAL	0	0.012	-0.008	6.683	-0.259	-0.259	0.000	0.000	0.000	0.000
384	A	399	SER	0	-0.018	-0.011	2.428	-1.972	-0.882	0.633	-0.657	-1.067	-0.002
385	A	400	ASN	0	-0.029	-0.011	3.913	-2.212	-1.564	0.003	-0.133	-0.518	-0.001
386	A	401	PRO	0	0.033	0.025	6.528	0.448	0.448	0.000	0.000	0.000	0.000
387	A	402	GLU	-1	-0.884	-0.948	9.626	-0.516	-0.516	0.000	0.000	0.000	0.000
388	A	403	ASP	-1	-0.846	-0.921	8.623	-0.569	-0.569	0.000	0.000	0.000	0.000
389	A	404	ALA	0	-0.037	-0.028	11.602	0.099	0.099	0.000	0.000	0.000	0.000
390	A	405	VAL	0	-0.046	-0.011	13.875	0.062	0.062	0.000	0.000	0.000	0.000
391	A	406	LEU	0	-0.023	-0.010	13.029	0.060	0.060	0.000	0.000	0.000	0.000
392	A	407	GLY	0	-0.003	0.004	16.347	0.049	0.049	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.077	-0.060	15.569	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	GLY	0	-0.027	-0.002	17.753	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	410	HIS	0	-0.023	-0.001	16.748	0.033	0.033	0.000	0.000	0.000	0.000
396	A	411	SER	0	0.096	0.028	22.081	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	412	LYS	1	0.831	0.919	24.656	0.232	0.232	0.000	0.000	0.000	0.000
398	A	413	SER	0	0.022	0.006	21.513	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	414	LEU	0	0.073	0.041	24.494	0.002	0.002	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.079	-0.043	27.947	0.009	0.009	0.000	0.000	0.000	0.000
401	A	416	ASN	0	-0.052	-0.035	24.834	0.009	0.009	0.000	0.000	0.000	0.000
402	A	417	TYR	0	-0.022	-0.010	27.841	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	LYS	1	0.847	0.924	30.279	0.167	0.167	0.000	0.000	0.000	0.000
404	A	419	ILE	0	-0.016	-0.019	33.223	0.006	0.006	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.904	-0.955	36.147	-0.134	-0.134	0.000	0.000	0.000	0.000
406	A	421	THR	0	-0.013	-0.021	38.420	0.002	0.002	0.000	0.000	0.000	0.000
407	A	422	ASN	0	0.003	0.004	38.878	0.007	0.007	0.000	0.000	0.000	0.000
408	A	423	ALA	0	0.035	0.028	35.604	0.003	0.003	0.000	0.000	0.000	0.000
409	A	424	GLY	0	-0.015	-0.001	37.633	0.002	0.002	0.000	0.000	0.000	0.000
410	A	425	ASN	0	-0.027	-0.035	37.183	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	426	PRO	0	0.037	0.025	33.038	0.004	0.004	0.000	0.000	0.000	0.000
412	A	427	CYS	0	-0.012	0.006	31.977	0.001	0.001	0.000	0.000	0.000	0.000
413	A	428	ALA	0	0.003	-0.006	33.873	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	LYS	1	0.898	0.973	36.094	0.103	0.103	0.000	0.000	0.000	0.000
415	A	430	GLU	-1	-0.802	-0.924	31.029	-0.123	-0.123	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.053	-0.024	33.890	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	VAL	0	0.024	0.013	35.205	0.004	0.004	0.000	0.000	0.000	0.000
418	A	433	GLN	0	0.013	0.021	35.109	0.009	0.009	0.000	0.000	0.000	0.000
419	A	434	LEU	0	0.008	-0.004	30.600	0.003	0.003	0.000	0.000	0.000	0.000
420	A	435	PHE	0	0.010	-0.001	34.783	0.004	0.004	0.000	0.000	0.000	0.000
421	A	436	ARG	1	0.871	0.940	38.015	0.078	0.078	0.000	0.000	0.000	0.000
422	A	437	ILE	0	-0.014	-0.006	33.841	0.004	0.004	0.000	0.000	0.000	0.000
423	A	438	GLN	0	0.008	-0.003	34.876	0.001	0.001	0.000	0.000	0.000	0.000
424	A	439	LYS	1	0.921	0.951	37.669	0.069	0.069	0.000	0.000	0.000	0.000
425	A	440	ALA	0	-0.024	0.005	39.937	0.003	0.003	0.000	0.000	0.000	0.000
426	A	441	GLY	0	-0.025	-0.015	38.800	0.004	0.004	0.000	0.000	0.000	0.000
427	A	442	PHE	0	-0.066	-0.041	35.094	0.002	0.002	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.837	-0.909	40.920	-0.053	-0.053	0.000	0.000	0.000	0.000
429	A	444	LEU	0	-0.002	-0.026	39.263	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	445	ASP	-1	-0.947	-0.965	41.960	-0.063	-0.063	0.000	0.000	0.000	0.000
431	A	446	SER	0	-0.067	-0.022	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	447	MET	0	-0.052	-0.012	37.605	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	448	ASP	-1	-0.894	-0.957	37.950	-0.081	-0.081	0.000	0.000	0.000	0.000
434	A	449	ILE	0	-0.105	-0.069	33.534	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	450	VAL	0	0.108	0.074	36.403	0.001	0.001	0.000	0.000	0.000	0.000
436	A	451	ALA	0	-0.036	-0.027	31.661	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	452	SER	0	0.039	0.008	33.531	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	453	GLU	-1	-0.800	-0.921	35.186	-0.092	-0.092	0.000	0.000	0.000	0.000
439	A	454	HIS	0	-0.007	-0.008	31.266	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	455	LEU	0	-0.030	-0.019	29.492	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	456	LEU	0	0.056	0.028	33.517	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	457	HIS	0	0.024	0.018	36.641	0.004	0.004	0.000	0.000	0.000	0.000
443	A	458	GLN	0	-0.033	-0.040	30.345	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	459	SER	0	0.045	0.035	34.957	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	460	LEU	0	0.000	0.011	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	461	VAL	0	-0.034	-0.016	36.332	0.002	0.002	0.000	0.000	0.000	0.000
447	A	462	GLY	0	-0.013	-0.022	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	463	LYS	1	0.874	0.949	29.001	0.205	0.205	0.000	0.000	0.000	0.000
449	A	464	ARG	1	0.875	0.952	31.717	0.158	0.158	0.000	0.000	0.000	0.000
450	A	465	CYS	0	0.044	0.033	25.454	-0.015	-0.015	0.000	0.000	0.000	0.000
451	A	466	HIS	0	0.019	0.020	21.415	0.039	0.039	0.000	0.000	0.000	0.000
452	A	467	PHE	0	0.041	0.013	19.386	0.000	0.000	0.000	0.000	0.000	0.000
453	A	468	GLN	0	0.007	0.021	25.487	0.007	0.007	0.000	0.000	0.000	0.000
454	A	469	ASN	0	-0.046	-0.015	29.217	0.016	0.016	0.000	0.000	0.000	0.000
455	A	470	ALA	0	0.056	0.010	30.840	0.007	0.007	0.000	0.000	0.000	0.000
456	A	471	TYR	0	0.008	0.016	33.987	0.012	0.012	0.000	0.000	0.000	0.000
457	A	472	LYS	1	0.917	0.951	35.733	0.159	0.159	0.000	0.000	0.000	0.000
458	A	473	VAL	0	0.021	0.036	37.064	0.004	0.004	0.000	0.000	0.000	0.000
459	A	474	LYS	1	0.929	0.970	39.615	0.104	0.104	0.000	0.000	0.000	0.000
460	A	475	GLY	0	0.047	0.018	43.234	0.000	0.000	0.000	0.000	0.000	0.000
461	A	476	ASN	0	-0.023	-0.011	44.348	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	477	ALA	0	0.042	0.028	40.960	0.002	0.002	0.000	0.000	0.000	0.000
463	A	478	THR	0	-0.001	-0.011	42.925	0.002	0.002	0.000	0.000	0.000	0.000
464	A	479	ASN	0	-0.060	-0.022	44.929	0.006	0.006	0.000	0.000	0.000	0.000
465	A	480	VAL	0	-0.025	-0.007	43.897	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	481	GLU	-1	-0.870	-0.933	47.232	-0.070	-0.070	0.000	0.000	0.000	0.000
467	A	482	ILE	0	-0.055	-0.024	44.415	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	483	VAL	0	-0.019	-0.015	47.139	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)