FMO DATABASE

FMODB ID: GNK71

Calculation Name: 4XZC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: B

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	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	466
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8856105.820465
FMO2-HF: Nuclear repulsion	8669930.96365
FMO2-HF: Total energy	-186174.856815
FMO2-MP2: Total energy	-186711.316772

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-10.095	-3.237	2.218	-3.706	-5.371	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.037

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	B	3	ASN	0	-0.001	-0.014	3.248	-4.188	-1.358	0.040	-1.518	-1.352	0.002
4	B	4	GLN	0	0.076	0.029	3.039	0.456	1.142	0.035	-0.121	-0.600	0.000
5	B	5	ILE	0	-0.029	0.008	6.745	0.241	0.241	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.774	0.853	6.763	-0.726	-0.726	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.010	0.013	11.588	0.048	0.048	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.074	-0.043	15.244	-0.038	-0.038	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.040	-0.046	17.990	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.886	0.905	19.896	0.153	0.153	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.886	0.946	21.529	0.069	0.069	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.762	-0.850	17.523	-0.086	-0.086	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.009	-0.016	14.895	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.765	-0.853	17.927	-0.206	-0.206	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.871	-0.926	19.745	-0.098	-0.098	0.000	0.000	0.000	0.000
16	B	16	TRP	0	0.022	0.020	10.592	0.014	0.014	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.019	-0.008	15.803	-0.025	-0.025	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.868	0.934	17.486	0.122	0.122	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.010	-0.002	16.248	0.001	0.001	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.027	-0.005	12.282	0.027	0.027	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.009	0.011	16.031	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.901	-0.935	19.313	-0.189	-0.189	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.834	0.907	15.758	0.277	0.277	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.048	-0.042	15.285	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.044	-0.009	18.375	0.016	0.016	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.014	0.001	18.779	0.010	0.010	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.832	0.904	22.547	0.284	0.284	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.046	0.012	25.976	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.009	0.000	28.549	0.013	0.013	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.071	0.028	30.090	0.011	0.011	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.012	-0.001	26.324	0.002	0.002	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.059	-0.034	28.865	0.013	0.013	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.050	-0.040	23.512	0.009	0.009	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.019	-0.003	23.191	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.016	-0.019	21.766	-0.026	-0.026	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.069	0.022	16.443	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	CYS	0	-0.060	-0.002	22.459	0.018	0.018	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.820	-0.898	26.024	-0.213	-0.213	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.018	-0.009	28.696	0.016	0.016	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.033	-0.023	29.214	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.015	0.001	27.916	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.811	-0.874	30.632	-0.107	-0.107	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.045	-0.038	29.773	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	44	SER	0	0.033	-0.006	33.232	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.032	-0.009	32.881	0.006	0.006	0.000	0.000	0.000	0.000
46	B	46	PHE	0	0.006	-0.013	28.180	0.004	0.004	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.890	-0.947	33.800	-0.088	-0.088	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.013	-0.002	37.151	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.869	0.918	33.353	0.091	0.091	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.064	-0.013	33.998	0.005	0.005	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.016	0.017	37.364	0.004	0.004	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.063	-0.031	39.801	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	ALA	0	-0.057	-0.007	36.749	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.034	-0.018	38.387	0.004	0.004	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.797	-0.901	35.595	-0.055	-0.055	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.806	-0.902	35.838	-0.067	-0.067	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.863	0.926	31.815	0.042	0.042	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.828	-0.907	31.334	-0.082	-0.082	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.877	0.929	32.453	0.057	0.057	0.000	0.000	0.000	0.000
60	B	60	ASP	-1	-0.903	-0.948	29.403	-0.099	-0.099	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.124	-0.071	27.864	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	ILE	0	0.008	0.012	28.282	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.033	0.013	30.142	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.040	-0.020	24.986	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.080	-0.044	25.567	-0.018	-0.018	0.000	0.000	0.000	0.000
66	B	66	ALA	0	0.043	0.032	26.485	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	67	MET	0	0.007	0.005	25.537	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	68	VAL	0	-0.047	0.002	21.382	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.772	-0.892	23.680	-0.258	-0.258	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.011	0.021	25.483	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.065	-0.073	23.408	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.812	0.901	20.129	0.261	0.261	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.069	0.038	19.876	-0.034	-0.034	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.059	-0.003	22.180	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.069	0.033	19.785	0.014	0.014	0.000	0.000	0.000	0.000
76	B	76	PRO	0	-0.018	-0.012	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.068	0.039	16.558	-0.019	-0.019	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.040	-0.019	17.558	-0.031	-0.031	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.722	-0.846	18.748	-0.273	-0.273	0.000	0.000	0.000	0.000
80	B	80	CYS	0	0.004	0.011	16.224	0.011	0.011	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.065	0.041	14.054	-0.060	-0.060	0.000	0.000	0.000	0.000
82	B	82	TRP	0	-0.025	-0.022	14.669	-0.019	-0.019	0.000	0.000	0.000	0.000
83	B	83	ALA	0	-0.029	-0.016	16.910	0.012	0.012	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.028	0.010	11.826	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.005	0.019	11.763	-0.097	-0.097	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.016	0.003	10.115	0.035	0.035	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.025	0.015	12.591	0.036	0.036	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.022	0.002	16.147	0.048	0.048	0.000	0.000	0.000	0.000
89	B	89	VAL	0	0.001	0.007	11.191	0.026	0.026	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.851	-0.914	14.590	0.019	0.019	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.113	-0.080	15.566	0.059	0.059	0.000	0.000	0.000	0.000
92	B	92	GLY	0	0.055	0.030	18.388	0.022	0.022	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.013	-0.001	13.148	0.017	0.017	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.854	0.910	17.710	0.069	0.069	0.000	0.000	0.000	0.000
95	B	95	TRP	0	-0.056	-0.037	19.856	0.020	0.020	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.058	0.026	20.786	0.017	0.017	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.826	-0.898	21.150	-0.022	-0.022	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.910	0.969	22.973	0.075	0.075	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.015	0.002	26.207	0.006	0.006	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.927	0.965	24.542	0.016	0.016	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.858	-0.930	28.976	-0.020	-0.020	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.037	-0.017	30.322	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.022	0.007	26.238	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.859	0.933	30.326	0.019	0.019	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.009	0.005	32.303	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	TRP	0	0.047	0.025	27.077	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.797	-0.853	26.610	-0.050	-0.050	0.000	0.000	0.000	0.000
108	B	108	GLY	0	-0.001	-0.010	29.329	0.003	0.003	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.856	0.918	31.918	0.030	0.030	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.024	-0.029	25.097	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.051	0.000	30.431	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.837	-0.887	31.592	-0.026	-0.026	0.000	0.000	0.000	0.000
113	B	113	LEU	0	0.017	0.012	31.852	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.071	-0.015	27.082	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.842	0.915	31.269	0.027	0.027	0.000	0.000	0.000	0.000
116	B	116	ASN	0	0.005	0.007	34.907	0.001	0.001	0.000	0.000	0.000	0.000
117	B	117	VAL	0	0.034	0.016	35.662	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	118	PRO	0	-0.062	-0.027	35.067	0.002	0.002	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.851	-0.926	37.200	-0.036	-0.036	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.001	-0.017	38.661	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.878	-0.952	39.166	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	122	GLN	0	0.009	-0.008	35.064	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.006	0.013	34.451	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	124	VAL	0	0.030	0.009	34.676	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	125	ALA	0	-0.048	-0.011	34.575	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.018	0.004	26.974	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.029	-0.023	30.618	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.857	0.913	31.991	0.049	0.049	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.007	0.009	29.111	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.018	0.014	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	131	GLN	0	-0.051	-0.042	27.974	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.837	0.900	29.770	0.058	0.058	0.000	0.000	0.000	0.000
133	B	133	TRP	0	-0.023	-0.007	19.835	0.002	0.002	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.765	0.867	25.389	0.157	0.157	0.000	0.000	0.000	0.000
135	B	135	GLN	0	0.001	0.005	26.697	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.831	-0.898	26.635	-0.069	-0.069	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.037	-0.035	22.151	0.017	0.017	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.912	0.957	23.200	0.061	0.061	0.000	0.000	0.000	0.000
139	B	139	PHE	0	0.044	0.023	20.358	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.748	-0.851	24.099	-0.133	-0.133	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.021	0.028	21.884	0.018	0.018	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.027	-0.025	24.821	0.011	0.011	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.046	0.027	27.889	0.011	0.011	0.000	0.000	0.000	0.000
144	B	144	TYR	0	-0.039	-0.032	26.051	0.011	0.011	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.033	0.001	23.493	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	146	ARG	1	0.785	0.883	26.637	0.134	0.134	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.015	-0.025	30.155	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.040	-0.018	32.441	0.008	0.008	0.000	0.000	0.000	0.000
149	B	149	THR	0	0.009	-0.011	35.073	0.002	0.002	0.000	0.000	0.000	0.000
150	B	150	HIS	0	0.016	0.014	36.892	0.006	0.006	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.005	-0.025	40.912	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.044	-0.014	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	GLN	0	-0.024	-0.012	41.721	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.014	0.001	44.276	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.830	-0.913	44.999	-0.069	-0.069	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.008	-0.031	36.590	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.804	0.908	43.061	0.076	0.076	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.013	0.003	41.152	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.032	-0.007	41.519	0.005	0.005	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.054	0.020	44.374	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.789	-0.915	42.579	-0.087	-0.087	0.000	0.000	0.000	0.000
162	B	162	TYR	0	0.034	0.019	38.896	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.044	-0.014	43.133	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.029	0.028	45.572	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.697	-0.835	42.511	-0.083	-0.083	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.017	0.002	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.819	0.894	42.907	0.070	0.070	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.812	-0.891	44.807	-0.070	-0.070	0.000	0.000	0.000	0.000
169	B	169	MET	0	-0.017	0.002	37.167	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.041	-0.015	42.718	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	SER	0	0.019	0.003	44.444	0.003	0.003	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.776	-0.823	42.500	-0.066	-0.066	0.000	0.000	0.000	0.000
173	B	173	MET	0	-0.033	-0.019	40.011	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.065	-0.037	43.227	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.806	0.897	46.563	0.057	0.057	0.000	0.000	0.000	0.000
176	B	176	ARG	1	0.810	0.877	40.980	0.071	0.071	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.884	0.950	41.553	0.069	0.069	0.000	0.000	0.000	0.000
178	B	178	ASN	0	-0.080	-0.042	45.912	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.005	0.020	46.492	0.002	0.002	0.000	0.000	0.000	0.000
180	B	195	SER	0	-0.015	0.001	56.501	0.000	0.000	0.000	0.000	0.000	0.000
181	B	196	ARG	1	0.975	0.986	50.998	0.049	0.049	0.000	0.000	0.000	0.000
182	B	197	GLU	-1	-0.749	-0.887	57.204	-0.038	-0.038	0.000	0.000	0.000	0.000
183	B	198	HIS	0	0.017	-0.010	58.786	0.002	0.002	0.000	0.000	0.000	0.000
184	B	199	VAL	0	-0.013	0.009	53.186	0.000	0.000	0.000	0.000	0.000	0.000
185	B	200	ASN	0	-0.030	-0.011	56.435	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	201	TRP	0	0.030	-0.001	58.280	0.000	0.000	0.000	0.000	0.000	0.000
187	B	202	GLY	0	0.072	0.037	57.327	0.001	0.001	0.000	0.000	0.000	0.000
188	B	203	ARG	1	0.795	0.854	49.934	0.049	0.049	0.000	0.000	0.000	0.000
189	B	204	GLU	-1	-0.796	-0.879	56.556	-0.034	-0.034	0.000	0.000	0.000	0.000
190	B	205	LEU	0	0.045	0.034	59.857	0.001	0.001	0.000	0.000	0.000	0.000
191	B	206	ALA	0	-0.049	-0.022	55.001	0.001	0.001	0.000	0.000	0.000	0.000
192	B	207	ALA	0	-0.033	-0.015	56.344	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	208	GLY	0	0.059	0.033	58.601	0.001	0.001	0.000	0.000	0.000	0.000
194	B	209	LYS	1	0.799	0.896	60.889	0.034	0.034	0.000	0.000	0.000	0.000
195	B	210	PHE	0	0.049	-0.004	64.078	0.000	0.000	0.000	0.000	0.000	0.000
196	B	211	GLN	0	0.041	0.024	65.612	0.001	0.001	0.000	0.000	0.000	0.000
197	B	212	VAL	0	-0.017	-0.003	63.042	0.000	0.000	0.000	0.000	0.000	0.000
198	B	213	VAL	0	-0.065	-0.029	64.874	0.000	0.000	0.000	0.000	0.000	0.000
199	B	214	PHE	0	0.025	0.017	67.260	0.000	0.000	0.000	0.000	0.000	0.000
200	B	215	ASN	0	-0.023	-0.005	69.455	0.001	0.001	0.000	0.000	0.000	0.000
201	B	216	PRO	0	0.004	0.019	65.532	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	217	PRO	0	-0.032	-0.013	63.238	0.000	0.000	0.000	0.000	0.000	0.000
203	B	218	TRP	0	-0.039	-0.020	61.837	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	219	GLY	0	0.007	-0.004	66.975	0.000	0.000	0.000	0.000	0.000	0.000
205	B	220	ASP	-1	-0.732	-0.873	69.327	-0.022	-0.022	0.000	0.000	0.000	0.000
206	B	221	ILE	0	0.015	0.019	65.230	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	222	ASN	0	-0.034	-0.031	66.507	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	223	LYS	1	0.844	0.947	66.994	0.027	0.027	0.000	0.000	0.000	0.000
209	B	224	THR	0	0.003	0.011	64.567	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	225	GLY	0	0.042	0.011	62.119	0.000	0.000	0.000	0.000	0.000	0.000
211	B	226	ARG	1	0.885	0.939	58.150	0.034	0.034	0.000	0.000	0.000	0.000
212	B	227	SER	0	0.025	0.008	57.667	0.000	0.000	0.000	0.000	0.000	0.000
213	B	228	GLY	0	0.044	0.026	60.462	0.001	0.001	0.000	0.000	0.000	0.000
214	B	229	ILE	0	-0.007	-0.003	56.980	0.001	0.001	0.000	0.000	0.000	0.000
215	B	230	PRO	0	0.046	0.011	61.209	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	231	LEU	0	0.024	0.016	60.856	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	232	ALA	0	0.039	0.031	59.988	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	233	VAL	0	0.002	0.012	56.975	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	234	THR	0	-0.016	-0.022	55.775	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	235	SER	0	-0.066	-0.042	55.115	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	236	MET	0	0.032	0.012	55.031	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	237	VAL	0	0.000	0.006	50.845	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	238	LYS	1	0.861	0.910	49.101	0.048	0.048	0.000	0.000	0.000	0.000
224	B	239	VAL	0	0.008	0.015	50.549	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	240	ALA	0	-0.013	-0.006	48.977	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	241	GLU	-1	-0.829	-0.892	46.221	-0.054	-0.054	0.000	0.000	0.000	0.000
227	B	242	LEU	0	-0.075	-0.038	45.629	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	243	ASP	-1	-0.823	-0.876	47.330	-0.049	-0.049	0.000	0.000	0.000	0.000
229	B	244	GLY	0	0.033	0.015	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	245	HIS	0	-0.005	-0.015	45.535	0.003	0.003	0.000	0.000	0.000	0.000
231	B	246	LYS	1	0.846	0.905	46.173	0.039	0.039	0.000	0.000	0.000	0.000
232	B	247	ARG	1	0.887	0.933	48.871	0.043	0.043	0.000	0.000	0.000	0.000
233	B	248	LEU	0	0.019	0.013	51.170	0.002	0.002	0.000	0.000	0.000	0.000
234	B	249	GLU	-1	-0.783	-0.875	51.623	-0.029	-0.029	0.000	0.000	0.000	0.000
235	B	250	ASP	-1	-0.846	-0.898	52.991	-0.035	-0.035	0.000	0.000	0.000	0.000
236	B	251	ILE	0	0.022	0.022	55.015	0.001	0.001	0.000	0.000	0.000	0.000
237	B	252	ARG	1	0.888	0.918	54.351	0.028	0.028	0.000	0.000	0.000	0.000
238	B	253	LYS	1	0.843	0.911	55.304	0.032	0.032	0.000	0.000	0.000	0.000
239	B	254	THR	0	0.023	0.005	59.802	0.001	0.001	0.000	0.000	0.000	0.000
240	B	255	LEU	0	-0.019	-0.009	61.678	0.001	0.001	0.000	0.000	0.000	0.000
241	B	256	LEU	0	-0.047	-0.013	61.397	0.001	0.001	0.000	0.000	0.000	0.000
242	B	257	ASP	-1	-0.894	-0.941	63.384	-0.023	-0.023	0.000	0.000	0.000	0.000
243	B	258	LEU	0	-0.039	-0.014	66.031	0.001	0.001	0.000	0.000	0.000	0.000
244	B	259	LYS	1	0.776	0.865	67.574	0.017	0.017	0.000	0.000	0.000	0.000
245	B	260	LYS	1	0.841	0.901	68.990	0.018	0.018	0.000	0.000	0.000	0.000
246	B	261	TRP	0	0.041	0.020	70.403	0.000	0.000	0.000	0.000	0.000	0.000
247	B	262	ILE	0	0.019	0.004	70.993	0.000	0.000	0.000	0.000	0.000	0.000
248	B	263	GLU	-1	-0.860	-0.906	72.389	-0.016	-0.016	0.000	0.000	0.000	0.000
249	B	264	ASP	-1	-0.840	-0.909	73.753	-0.016	-0.016	0.000	0.000	0.000	0.000
250	B	265	ASN	0	-0.068	-0.038	75.168	0.001	0.001	0.000	0.000	0.000	0.000
251	B	266	LYS	1	0.837	0.923	75.968	0.016	0.016	0.000	0.000	0.000	0.000
252	B	267	ASP	-1	-0.900	-0.955	79.195	-0.014	-0.014	0.000	0.000	0.000	0.000
253	B	268	GLU	-1	-0.985	-0.978	78.802	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	269	LEU	0	-0.111	-0.062	75.273	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	270	GLU	-1	-0.896	-0.949	79.660	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	271	ASP	-1	-0.876	-0.943	79.842	-0.014	-0.014	0.000	0.000	0.000	0.000
257	B	272	GLY	0	-0.028	-0.005	78.548	0.000	0.000	0.000	0.000	0.000	0.000
258	B	273	LYS	1	0.836	0.899	76.331	0.017	0.017	0.000	0.000	0.000	0.000
259	B	274	GLY	0	0.055	0.026	74.131	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	275	ASP	-1	-0.848	-0.929	72.648	-0.016	-0.016	0.000	0.000	0.000	0.000
261	B	276	GLU	-1	-0.862	-0.918	71.978	-0.018	-0.018	0.000	0.000	0.000	0.000
262	B	277	LEU	0	0.039	0.035	69.145	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	278	VAL	0	0.049	0.023	67.496	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	279	LYS	1	0.943	0.985	66.923	0.016	0.016	0.000	0.000	0.000	0.000
265	B	280	THR	0	-0.012	-0.015	66.663	0.000	0.000	0.000	0.000	0.000	0.000
266	B	281	LEU	0	0.003	-0.002	64.113	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	282	THR	0	-0.031	-0.027	62.522	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	283	LYS	1	0.772	0.873	61.180	0.023	0.023	0.000	0.000	0.000	0.000
269	B	284	GLN	0	0.021	-0.014	61.192	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	285	LEU	0	0.034	0.009	56.274	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	286	ALA	0	-0.040	-0.015	56.837	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	287	ASP	-1	-0.801	-0.877	56.367	-0.026	-0.026	0.000	0.000	0.000	0.000
273	B	288	ALA	0	0.007	-0.005	55.032	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	289	ILE	0	-0.028	-0.015	51.912	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	290	GLU	-1	-0.768	-0.866	51.309	-0.031	-0.031	0.000	0.000	0.000	0.000
276	B	291	LEU	0	-0.001	0.008	51.402	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	292	ALA	0	0.036	0.019	48.795	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	293	LYS	1	0.806	0.875	46.963	0.028	0.028	0.000	0.000	0.000	0.000
279	B	294	LYS	1	0.842	0.908	46.578	0.033	0.033	0.000	0.000	0.000	0.000
280	B	295	SER	0	-0.033	-0.015	46.234	0.000	0.000	0.000	0.000	0.000	0.000
281	B	296	SER	0	-0.008	0.001	43.972	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	297	ALA	0	0.023	0.016	42.337	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	298	LEU	0	0.015	0.004	41.377	-0.004	-0.004	0.000	0.000	0.000	0.000
284	B	299	ARG	1	0.911	0.962	39.745	0.049	0.049	0.000	0.000	0.000	0.000
285	B	300	ALA	0	0.012	0.004	37.968	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	301	GLN	0	-0.038	-0.021	36.673	-0.004	-0.004	0.000	0.000	0.000	0.000
287	B	302	GLY	0	-0.003	-0.005	35.948	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	303	ALA	0	0.028	0.013	34.126	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	304	GLN	0	0.006	0.021	31.544	-0.013	-0.013	0.000	0.000	0.000	0.000
290	B	305	ILE	0	0.040	0.018	25.996	0.001	0.001	0.000	0.000	0.000	0.000
291	B	306	ASP	-1	-0.805	-0.872	25.717	-0.171	-0.171	0.000	0.000	0.000	0.000
292	B	307	SER	0	0.028	-0.003	23.021	0.002	0.002	0.000	0.000	0.000	0.000
293	B	308	ILE	0	0.021	0.026	18.485	-0.014	-0.014	0.000	0.000	0.000	0.000
294	B	309	PHE	0	-0.001	0.018	20.818	-0.008	-0.008	0.000	0.000	0.000	0.000
295	B	310	SER	0	0.005	-0.012	22.353	0.010	0.010	0.000	0.000	0.000	0.000
296	B	311	SER	0	0.002	-0.008	17.901	0.002	0.002	0.000	0.000	0.000	0.000
297	B	312	TYR	0	-0.003	-0.030	15.154	-0.014	-0.014	0.000	0.000	0.000	0.000
298	B	313	TYR	0	-0.064	-0.054	18.739	0.014	0.014	0.000	0.000	0.000	0.000
299	B	314	TRP	0	-0.009	-0.042	19.555	0.008	0.008	0.000	0.000	0.000	0.000
300	B	315	ALA	0	0.011	0.008	14.618	0.014	0.014	0.000	0.000	0.000	0.000
301	B	316	TRP	0	-0.047	-0.038	16.015	0.017	0.017	0.000	0.000	0.000	0.000
302	B	317	LYS	1	0.856	0.937	17.956	0.080	0.080	0.000	0.000	0.000	0.000
303	B	318	ALA	0	-0.009	-0.009	16.324	0.031	0.031	0.000	0.000	0.000	0.000
304	B	319	GLY	0	-0.057	-0.034	15.899	0.030	0.030	0.000	0.000	0.000	0.000
305	B	320	ILE	0	-0.058	-0.016	10.708	0.021	0.021	0.000	0.000	0.000	0.000
306	B	321	THR	0	0.031	0.014	10.734	0.000	0.000	0.000	0.000	0.000	0.000
307	B	322	PRO	0	0.067	0.006	9.742	-0.130	-0.130	0.000	0.000	0.000	0.000
308	B	323	VAL	0	0.014	0.021	6.212	-0.265	-0.265	0.000	0.000	0.000	0.000
309	B	324	THR	0	0.022	0.007	5.068	-0.321	-0.340	-0.001	-0.003	0.023	0.000
310	B	325	PHE	0	0.014	0.018	6.994	-0.086	-0.086	0.000	0.000	0.000	0.000
311	B	326	PRO	0	0.031	0.011	3.462	-0.014	0.290	0.006	-0.098	-0.212	0.000
312	B	327	THR	0	-0.028	-0.020	4.133	0.062	0.241	-0.001	-0.017	-0.161	0.000
313	B	328	LEU	0	-0.015	-0.001	5.934	0.237	0.237	0.000	0.000	0.000	0.000
314	B	329	SER	0	0.010	-0.001	7.971	0.033	0.033	0.000	0.000	0.000	0.000
315	B	330	GLN	0	0.064	0.026	6.185	-0.176	-0.176	0.000	0.000	0.000	0.000
316	B	331	PHE	0	-0.052	-0.028	8.219	0.245	0.245	0.000	0.000	0.000	0.000
317	B	332	LEU	0	-0.015	-0.020	10.640	0.096	0.096	0.000	0.000	0.000	0.000
318	B	333	PHE	0	0.022	0.029	10.756	0.051	0.051	0.000	0.000	0.000	0.000
319	B	334	GLU	-1	-0.804	-0.877	10.863	-0.484	-0.484	0.000	0.000	0.000	0.000
320	B	335	MET	0	-0.135	-0.055	13.587	0.089	0.089	0.000	0.000	0.000	0.000
321	B	336	GLY	0	0.061	0.032	16.165	0.049	0.049	0.000	0.000	0.000	0.000
322	B	337	GLN	0	0.010	0.001	13.038	0.049	0.049	0.000	0.000	0.000	0.000
323	B	338	GLY	0	0.008	0.006	17.747	0.026	0.026	0.000	0.000	0.000	0.000
324	B	339	PRO	0	0.017	0.022	20.879	-0.007	-0.007	0.000	0.000	0.000	0.000
325	B	340	ARG	1	0.787	0.854	14.885	0.337	0.337	0.000	0.000	0.000	0.000
326	B	341	GLY	0	0.060	0.016	19.862	0.017	0.017	0.000	0.000	0.000	0.000
327	B	342	GLY	0	0.062	0.040	20.771	0.008	0.008	0.000	0.000	0.000	0.000
328	B	343	LYS	1	0.997	0.975	22.353	0.054	0.054	0.000	0.000	0.000	0.000
329	B	344	LYS	1	0.895	0.964	20.931	0.125	0.125	0.000	0.000	0.000	0.000
330	B	345	MET	0	0.054	0.058	17.217	0.006	0.006	0.000	0.000	0.000	0.000
331	B	346	ILE	0	0.048	0.022	18.299	0.012	0.012	0.000	0.000	0.000	0.000
332	B	347	LYS	1	0.922	0.964	20.319	-0.005	-0.005	0.000	0.000	0.000	0.000
333	B	348	ALA	0	0.013	0.006	15.379	0.027	0.027	0.000	0.000	0.000	0.000
334	B	349	LEU	0	-0.018	-0.003	14.817	0.037	0.037	0.000	0.000	0.000	0.000
335	B	350	THR	0	-0.019	-0.016	16.760	0.028	0.028	0.000	0.000	0.000	0.000
336	B	351	ASN	0	-0.019	-0.014	17.518	0.016	0.016	0.000	0.000	0.000	0.000
337	B	352	THR	0	-0.004	0.021	11.577	0.084	0.084	0.000	0.000	0.000	0.000
338	B	353	PRO	0	0.031	0.009	11.521	-0.034	-0.034	0.000	0.000	0.000	0.000
339	B	354	LEU	0	-0.026	-0.002	7.320	0.010	0.010	0.000	0.000	0.000	0.000
340	B	355	LYS	1	0.981	0.969	11.946	-0.338	-0.338	0.000	0.000	0.000	0.000
341	B	356	TRP	0	0.033	0.024	9.106	-0.008	-0.008	0.000	0.000	0.000	0.000
342	B	357	GLY	0	0.020	0.014	13.940	-0.033	-0.033	0.000	0.000	0.000	0.000
343	B	358	LYS	1	0.930	0.944	15.066	-0.141	-0.141	0.000	0.000	0.000	0.000
344	B	359	LYS	1	0.878	0.951	17.690	0.000	0.000	0.000	0.000	0.000	0.000
345	B	360	ILE	0	0.018	0.018	15.870	-0.008	-0.008	0.000	0.000	0.000	0.000
346	B	361	ILE	0	0.013	0.010	18.933	-0.004	-0.004	0.000	0.000	0.000	0.000
347	B	362	SER	0	-0.089	-0.051	21.713	0.004	0.004	0.000	0.000	0.000	0.000
348	B	363	LEU	0	-0.012	-0.005	20.262	0.002	0.002	0.000	0.000	0.000	0.000
349	B	364	PHE	0	-0.015	-0.009	20.570	-0.011	-0.011	0.000	0.000	0.000	0.000
350	B	365	ALA	0	0.013	0.000	25.384	0.010	0.010	0.000	0.000	0.000	0.000
351	B	366	GLU	-1	-0.864	-0.910	28.964	-0.031	-0.031	0.000	0.000	0.000	0.000
352	B	367	ASP	-1	-0.917	-0.989	30.256	-0.068	-0.068	0.000	0.000	0.000	0.000
353	B	368	ASP	-1	-0.911	-0.932	32.787	-0.033	-0.033	0.000	0.000	0.000	0.000
354	B	369	PHE	0	-0.053	-0.042	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
355	B	370	ASN	0	-0.013	0.007	36.698	0.000	0.000	0.000	0.000	0.000	0.000
356	B	371	GLY	0	-0.015	-0.016	39.729	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	372	ASN	0	-0.043	-0.044	38.557	-0.003	-0.003	0.000	0.000	0.000	0.000
358	B	373	LYS	1	0.854	0.926	32.665	0.060	0.060	0.000	0.000	0.000	0.000
359	B	374	LEU	0	-0.066	-0.021	33.717	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	375	TYR	0	-0.048	-0.034	34.943	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	376	MET	0	0.058	0.044	30.467	0.001	0.001	0.000	0.000	0.000	0.000
362	B	377	HIS	0	0.041	0.022	30.321	-0.007	-0.007	0.000	0.000	0.000	0.000
363	B	378	PRO	0	-0.012	0.009	29.480	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	379	GLY	0	0.021	0.009	26.946	-0.012	-0.012	0.000	0.000	0.000	0.000
365	B	380	VAL	0	-0.022	-0.001	26.425	0.000	0.000	0.000	0.000	0.000	0.000
366	B	381	LEU	0	0.011	0.025	19.943	-0.008	-0.008	0.000	0.000	0.000	0.000
367	B	382	THR	0	0.075	0.020	24.042	0.009	0.009	0.000	0.000	0.000	0.000
368	B	383	ALA	0	0.035	0.014	22.566	-0.016	-0.016	0.000	0.000	0.000	0.000
369	B	384	GLY	0	0.073	0.040	22.814	-0.015	-0.015	0.000	0.000	0.000	0.000
370	B	385	ARG	1	0.814	0.886	23.953	0.092	0.092	0.000	0.000	0.000	0.000
371	B	386	MET	0	0.049	0.023	16.300	-0.014	-0.014	0.000	0.000	0.000	0.000
372	B	387	SER	0	-0.017	-0.014	19.101	-0.036	-0.036	0.000	0.000	0.000	0.000
373	B	388	GLU	-1	-0.785	-0.854	21.117	-0.201	-0.201	0.000	0.000	0.000	0.000
374	B	389	MET	0	0.011	0.009	15.845	-0.011	-0.011	0.000	0.000	0.000	0.000
375	B	390	GLY	0	0.019	0.007	16.301	-0.060	-0.060	0.000	0.000	0.000	0.000
376	B	391	ALA	0	0.028	0.016	16.951	-0.049	-0.049	0.000	0.000	0.000	0.000
377	B	392	CYS	0	-0.144	-0.049	17.749	0.007	0.007	0.000	0.000	0.000	0.000
378	B	393	PHE	0	0.012	-0.031	12.557	-0.017	-0.017	0.000	0.000	0.000	0.000
379	B	394	GLY	0	-0.002	0.010	12.336	-0.159	-0.159	0.000	0.000	0.000	0.000
380	B	395	VAL	0	-0.005	-0.005	13.965	0.038	0.038	0.000	0.000	0.000	0.000
381	B	396	VAL	0	0.022	-0.001	11.066	0.007	0.007	0.000	0.000	0.000	0.000
382	B	397	PRO	0	0.025	0.031	7.548	-0.045	-0.045	0.000	0.000	0.000	0.000
383	B	398	VAL	0	0.011	-0.003	6.400	-0.370	-0.370	0.000	0.000	0.000	0.000
384	B	399	SER	0	-0.066	-0.038	2.137	-1.303	0.464	2.104	-1.620	-2.251	-0.008
385	B	400	ASN	0	-0.039	-0.019	3.445	-2.817	-1.706	0.035	-0.329	-0.818	-0.003
386	B	401	PRO	0	0.010	0.002	6.046	0.486	0.486	0.000	0.000	0.000	0.000
387	B	402	GLU	-1	-0.894	-0.946	9.149	-0.495	-0.495	0.000	0.000	0.000	0.000
388	B	403	ASP	-1	-0.837	-0.915	8.308	-1.400	-1.400	0.000	0.000	0.000	0.000
389	B	404	ALA	0	-0.035	-0.026	11.140	0.111	0.111	0.000	0.000	0.000	0.000
390	B	405	VAL	0	-0.013	0.003	13.576	0.089	0.089	0.000	0.000	0.000	0.000
391	B	406	LEU	0	-0.045	-0.019	13.233	0.063	0.063	0.000	0.000	0.000	0.000
392	B	407	GLY	0	-0.001	0.012	16.369	0.060	0.060	0.000	0.000	0.000	0.000
393	B	408	SER	0	-0.074	-0.065	15.380	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	409	GLY	0	-0.016	0.002	17.508	0.005	0.005	0.000	0.000	0.000	0.000
395	B	410	HIS	0	-0.016	-0.001	16.350	0.056	0.056	0.000	0.000	0.000	0.000
396	B	411	SER	0	0.060	0.015	21.592	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	412	LYS	1	0.814	0.885	23.664	0.179	0.179	0.000	0.000	0.000	0.000
398	B	413	SER	0	-0.012	-0.024	21.819	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	414	LEU	0	0.018	0.024	24.072	0.002	0.002	0.000	0.000	0.000	0.000
400	B	415	LEU	0	-0.038	-0.024	27.561	0.011	0.011	0.000	0.000	0.000	0.000
401	B	416	ASN	0	-0.051	-0.023	24.775	0.020	0.020	0.000	0.000	0.000	0.000
402	B	417	TYR	0	0.010	-0.003	27.525	-0.001	-0.001	0.000	0.000	0.000	0.000
403	B	418	LYS	1	0.843	0.939	30.074	0.154	0.154	0.000	0.000	0.000	0.000
404	B	419	ILE	0	-0.024	-0.021	33.257	0.002	0.002	0.000	0.000	0.000	0.000
405	B	420	ASP	-1	-0.819	-0.904	35.872	-0.118	-0.118	0.000	0.000	0.000	0.000
406	B	421	THR	0	0.030	-0.010	38.742	-0.003	-0.003	0.000	0.000	0.000	0.000
407	B	422	ASN	0	-0.045	-0.028	37.694	0.005	0.005	0.000	0.000	0.000	0.000
408	B	423	ALA	0	0.013	0.017	35.405	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	424	GLY	0	0.009	0.008	37.160	-0.003	-0.003	0.000	0.000	0.000	0.000
410	B	425	ASN	0	-0.039	-0.035	37.200	-0.005	-0.005	0.000	0.000	0.000	0.000
411	B	426	PRO	0	0.059	0.028	32.695	0.002	0.002	0.000	0.000	0.000	0.000
412	B	427	CYS	0	-0.037	-0.002	31.528	-0.001	-0.001	0.000	0.000	0.000	0.000
413	B	428	ALA	0	0.018	-0.002	33.565	0.000	0.000	0.000	0.000	0.000	0.000
414	B	429	LYS	1	0.801	0.918	35.718	0.108	0.108	0.000	0.000	0.000	0.000
415	B	430	GLU	-1	-0.758	-0.880	30.632	-0.147	-0.147	0.000	0.000	0.000	0.000
416	B	431	ILE	0	-0.046	-0.031	33.075	0.001	0.001	0.000	0.000	0.000	0.000
417	B	432	VAL	0	-0.012	-0.008	34.483	0.004	0.004	0.000	0.000	0.000	0.000
418	B	433	GLN	0	-0.024	-0.015	33.897	0.009	0.009	0.000	0.000	0.000	0.000
419	B	434	LEU	0	-0.009	-0.010	29.696	0.002	0.002	0.000	0.000	0.000	0.000
420	B	435	PHE	0	-0.017	-0.020	33.902	0.004	0.004	0.000	0.000	0.000	0.000
421	B	436	ARG	1	0.847	0.915	37.244	0.098	0.098	0.000	0.000	0.000	0.000
422	B	437	ILE	0	0.014	0.007	33.158	0.003	0.003	0.000	0.000	0.000	0.000
423	B	438	GLN	0	-0.009	0.007	34.615	-0.001	-0.001	0.000	0.000	0.000	0.000
424	B	439	LYS	1	0.842	0.892	36.865	0.082	0.082	0.000	0.000	0.000	0.000
425	B	440	ALA	0	-0.018	0.003	38.918	0.004	0.004	0.000	0.000	0.000	0.000
426	B	441	GLY	0	0.010	0.011	38.463	0.002	0.002	0.000	0.000	0.000	0.000
427	B	442	PHE	0	-0.062	-0.038	33.924	0.003	0.003	0.000	0.000	0.000	0.000
428	B	443	ASP	-1	-0.853	-0.919	39.799	-0.055	-0.055	0.000	0.000	0.000	0.000
429	B	444	LEU	0	0.016	-0.019	38.284	-0.001	-0.001	0.000	0.000	0.000	0.000
430	B	445	ASP	-1	-0.840	-0.875	41.267	-0.060	-0.060	0.000	0.000	0.000	0.000
431	B	446	SER	0	0.008	-0.002	43.325	0.004	0.004	0.000	0.000	0.000	0.000
432	B	447	MET	0	-0.063	-0.007	35.242	0.000	0.000	0.000	0.000	0.000	0.000
433	B	448	ASP	-1	-0.770	-0.871	37.063	-0.064	-0.064	0.000	0.000	0.000	0.000
434	B	449	ILE	0	-0.064	-0.037	32.413	-0.003	-0.003	0.000	0.000	0.000	0.000
435	B	450	VAL	0	0.046	0.030	35.737	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	451	ALA	0	0.000	-0.002	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
437	B	452	SER	0	0.051	0.012	32.635	-0.004	-0.004	0.000	0.000	0.000	0.000
438	B	453	GLH	0	0.001	-0.052	34.311	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	454	HIS	0	0.019	0.008	30.672	-0.009	-0.009	0.000	0.000	0.000	0.000
440	B	455	LEU	0	-0.002	0.003	28.605	-0.003	-0.003	0.000	0.000	0.000	0.000
441	B	456	LEU	0	0.048	0.027	32.717	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	457	HIS	0	0.032	0.004	35.403	0.004	0.004	0.000	0.000	0.000	0.000
443	B	458	GLN	0	-0.041	-0.024	30.492	-0.005	-0.005	0.000	0.000	0.000	0.000
444	B	459	SER	0	0.058	0.032	34.121	0.002	0.002	0.000	0.000	0.000	0.000
445	B	460	LEU	0	-0.025	0.001	35.109	0.002	0.002	0.000	0.000	0.000	0.000
446	B	461	VAL	0	-0.045	-0.021	36.525	0.003	0.003	0.000	0.000	0.000	0.000
447	B	462	GLY	0	0.019	-0.004	36.384	0.005	0.005	0.000	0.000	0.000	0.000
448	B	463	LYS	1	0.778	0.912	29.323	0.144	0.144	0.000	0.000	0.000	0.000
449	B	464	ARG	1	0.902	0.946	31.222	0.123	0.123	0.000	0.000	0.000	0.000
450	B	465	CYS	0	0.020	0.034	24.909	-0.018	-0.018	0.000	0.000	0.000	0.000
451	B	466	HIS	0	-0.006	-0.004	21.024	0.039	0.039	0.000	0.000	0.000	0.000
452	B	467	PHE	0	0.037	0.006	18.968	0.015	0.015	0.000	0.000	0.000	0.000
453	B	468	GLN	0	0.015	0.014	24.977	0.010	0.010	0.000	0.000	0.000	0.000
454	B	469	ASN	0	-0.036	-0.033	28.755	0.010	0.010	0.000	0.000	0.000	0.000
455	B	470	ALA	0	0.040	-0.001	30.332	0.003	0.003	0.000	0.000	0.000	0.000
456	B	471	TYR	0	-0.010	-0.001	33.708	0.007	0.007	0.000	0.000	0.000	0.000
457	B	472	LYS	1	0.877	0.937	34.820	0.090	0.090	0.000	0.000	0.000	0.000
458	B	473	VAL	0	-0.036	0.007	36.730	0.004	0.004	0.000	0.000	0.000	0.000
459	B	474	LYS	1	0.847	0.930	39.349	0.070	0.070	0.000	0.000	0.000	0.000
460	B	475	GLY	0	0.032	0.017	42.719	-0.001	-0.001	0.000	0.000	0.000	0.000
461	B	476	ASN	0	-0.045	-0.041	43.929	0.000	0.000	0.000	0.000	0.000	0.000
462	B	477	ALA	0	0.005	0.000	40.888	0.000	0.000	0.000	0.000	0.000	0.000
463	B	478	THR	0	0.010	0.019	42.608	-0.002	-0.002	0.000	0.000	0.000	0.000
464	B	479	ASN	0	-0.052	-0.020	45.150	0.007	0.007	0.000	0.000	0.000	0.000
465	B	480	VAL	0	0.031	0.024	47.452	0.000	0.000	0.000	0.000	0.000	0.000
466	B	481	GLU	-1	-0.791	-0.861	45.273	-0.078	-0.078	0.000	0.000	0.000	0.000

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