FMO DATABASE

FMODB ID: 7M6MK

Calculation Name: 1WW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WW8

Chain ID: A

ChEMBL ID:

UniProt ID: O59029

Base Structure: X-ray

Registration Date: 2023-09-27

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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7536074.380495
FMO2-HF: Nuclear repulsion	7372353.148051
FMO2-HF: Total energy	-163721.232445
FMO2-MP2: Total energy	-164206.976799

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.
-20.454	-14.195	1.735	-2.608	-5.386	-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 : 0.035 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.987	0.985	3.846	-2.742	-1.202	-0.012	-0.671	-0.857	0.002
4	A	4	GLU	-1	-0.933	-0.974	2.751	-12.749	-9.855	1.071	-1.292	-2.672	-0.012
5	A	5	LYS	1	1.057	1.032	2.879	-4.980	-3.260	0.677	-0.640	-1.758	0.008
6	A	6	ALA	0	-0.007	0.002	5.270	0.384	0.489	-0.001	-0.005	-0.099	0.000
7	A	7	LEU	0	-0.037	-0.032	8.173	0.100	0.100	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.949	-0.971	6.684	-2.214	-2.214	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.024	0.004	9.486	0.178	0.178	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.004	-0.006	11.244	0.218	0.218	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.908	0.947	12.312	0.697	0.697	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.039	-0.018	13.513	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.044	-0.022	15.418	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.024	0.033	18.313	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.046	0.033	21.605	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.047	0.011	21.828	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.044	-0.033	17.784	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.045	0.039	17.783	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.818	0.896	15.741	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.001	0.009	19.562	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.846	-0.922	23.361	-0.146	-0.146	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.019	-0.005	26.349	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	0.002	29.411	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.009	0.004	32.197	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.950	0.969	35.037	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.012	-0.006	37.130	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.021	-0.012	39.188	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.051	-0.044	38.319	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.875	-0.929	39.049	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.045	-0.009	42.671	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.979	0.951	46.206	0.050	0.050	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.903	-0.945	48.492	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.766	-0.872	44.209	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.003	-0.003	42.762	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.125	-0.053	46.131	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.003	0.001	47.593	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.013	0.005	43.160	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.011	0.009	44.977	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.062	0.006	46.666	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.003	-0.036	50.226	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.112	0.052	51.048	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.022	0.009	46.333	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.026	-0.033	49.291	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.913	-0.967	52.418	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.018	0.022	48.452	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.029	-0.015	49.471	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.879	0.939	51.236	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.935	-0.962	52.559	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.040	-0.015	47.676	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.032	-0.006	51.884	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.873	0.942	54.293	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.861	-0.938	54.727	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.053	0.034	50.963	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.005	0.003	49.605	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.956	0.958	49.249	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.033	0.025	44.602	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.054	-0.046	42.554	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.968	-0.978	44.911	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.012	0.000	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.036	-0.016	42.282	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.000	-0.019	37.301	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.860	0.917	38.185	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.003	-0.009	38.919	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.035	-0.018	34.008	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.009	0.011	33.534	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.005	0.008	31.714	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.012	0.023	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.018	-0.005	25.800	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.001	-0.007	28.803	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.050	0.011	26.795	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.710	-0.837	28.804	0.083	0.083	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.026	-0.013	25.221	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.098	-0.062	25.688	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.915	0.943	24.751	-0.194	-0.194	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.046	0.049	19.339	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.022	0.017	16.318	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.000	-0.002	17.989	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.070	-0.041	15.079	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	0.015	18.994	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.042	-0.033	22.779	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.006	0.010	19.630	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.018	0.016	23.391	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.012	-0.023	24.458	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.037	-0.001	23.317	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.008	0.004	19.558	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.061	0.029	19.371	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.015	0.014	21.591	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.005	-0.006	16.888	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.024	0.017	17.820	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.023	0.022	19.588	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.880	-0.953	20.426	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.053	-0.035	19.107	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.832	0.928	19.876	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.004	22.870	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.015	-0.010	19.071	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.026	-0.006	20.019	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.039	0.022	23.641	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.851	0.936	25.731	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.864	0.937	22.664	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.004	-0.018	21.733	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.077	0.058	27.365	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.007	0.014	29.607	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.046	-0.022	30.440	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.874	-0.915	29.825	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.003	0.016	27.837	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.001	-0.014	28.294	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.022	0.001	25.070	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.011	-0.007	27.512	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.027	-0.001	24.667	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.022	0.006	28.656	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.920	0.953	30.886	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.857	-0.950	32.082	0.034	0.034	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.019	0.000	28.786	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.847	-0.916	33.959	0.055	0.055	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.026	-0.003	37.164	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.072	0.026	38.458	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.984	1.005	39.621	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.011	-0.008	32.347	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.001	-0.009	37.669	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.894	-0.950	39.934	0.028	0.028	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.060	-0.022	36.593	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.006	-0.007	35.739	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.891	0.923	38.356	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.042	-0.010	41.245	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.043	-0.021	35.612	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.028	0.023	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.010	-0.002	40.440	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.014	0.009	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.027	-0.009	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.030	0.033	37.778	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.039	0.005	36.863	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.027	-0.002	34.259	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.023	0.000	28.296	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.061	-0.037	30.556	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.727	-0.905	24.318	0.142	0.142	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.864	-0.935	22.978	0.178	0.178	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.036	-0.003	26.079	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.042	-0.040	29.069	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.004	0.014	29.923	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.000	-0.021	32.352	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.875	0.924	32.000	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.009	0.005	32.191	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.016	0.007	34.117	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.020	-0.009	37.116	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.005	-0.018	34.902	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.038	-0.006	35.123	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.851	-0.944	37.687	0.068	0.068	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.835	0.891	41.184	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.042	-0.022	37.277	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.794	0.873	39.678	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.931	-0.962	41.677	0.049	0.049	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.848	-0.886	44.603	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.046	-0.005	39.941	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.922	-0.943	44.069	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.051	-0.019	39.211	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.002	0.019	38.543	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.017	0.031	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.018	-0.003	30.562	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.001	0.017	28.932	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.696	-0.864	26.273	0.145	0.145	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.858	-0.934	25.386	0.165	0.165	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.112	-0.070	27.816	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.094	0.024	31.359	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.036	0.034	29.225	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.053	-0.027	27.385	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.024	-0.003	28.773	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.024	0.012	32.091	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.001	0.005	26.779	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.016	-0.004	28.923	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.001	-0.003	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.012	0.009	31.748	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.035	0.020	30.957	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.017	-0.002	31.880	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.023	-0.014	34.672	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.016	-0.020	33.659	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.005	0.000	33.510	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.023	35.440	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.901	0.964	38.630	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.057	-0.008	35.520	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.030	-0.017	37.602	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.007	0.016	40.255	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.858	0.934	40.626	-0.106	-0.106	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.958	0.976	42.896	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.054	0.016	40.081	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.039	-0.013	42.946	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.987	-1.022	45.402	0.069	0.069	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.030	0.014	39.332	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.001	0.002	41.486	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.060	-0.037	35.299	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.014	0.026	35.970	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.015	-0.019	32.713	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.026	-0.021	30.638	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.039	0.011	30.879	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	-0.005	32.087	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.020	-0.007	31.148	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.016	-0.011	29.275	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.057	0.035	27.755	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.019	0.011	29.894	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.026	0.007	32.161	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.030	0.030	32.828	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.005	31.711	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.007	0.012	34.342	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.826	0.901	37.495	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.017	0.010	36.140	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.029	-0.001	35.617	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.071	-0.043	38.954	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.955	-0.957	41.722	0.063	0.063	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.056	-0.034	40.288	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.034	-0.022	42.325	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.034	-0.008	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.935	0.974	43.146	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.019	-0.008	43.619	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.838	-0.907	44.321	0.075	0.075	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.007	0.019	44.447	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.014	-0.007	39.152	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.912	0.959	39.836	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.021	0.008	36.582	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.022	-0.003	34.443	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.817	-0.891	33.025	0.164	0.164	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.073	-0.052	31.207	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.062	0.027	35.489	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.008	-0.006	39.068	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.004	-0.006	35.365	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.890	0.944	34.739	-0.131	-0.131	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.017	0.007	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.919	0.963	35.472	-0.110	-0.110	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.023	0.024	38.512	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.067	-0.032	38.607	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.045	0.001	41.946	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.027	-0.027	45.738	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.896	-0.921	48.431	0.074	0.074	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	0.009	43.221	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.873	-0.938	46.686	0.066	0.066	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.001	-0.018	42.666	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.832	-0.925	42.879	0.077	0.077	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.921	0.985	43.721	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.076	-0.044	40.627	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.041	-0.030	36.373	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.041	0.029	38.828	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.028	-0.013	38.991	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.881	0.928	35.311	-0.110	-0.110	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.070	0.039	41.171	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.038	-0.035	42.241	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.018	0.007	40.531	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.038	0.017	38.785	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.935	0.979	42.877	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.856	0.938	45.946	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.033	-0.026	41.686	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.039	-0.018	43.816	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.045	0.015	45.379	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.982	-0.988	47.796	0.077	0.077	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.090	-0.058	47.770	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.021	0.029	44.075	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.916	-0.952	44.650	0.083	0.083	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.019	-0.026	42.323	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.026	-0.014	38.112	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.005	-0.022	33.499	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.007	0.011	35.796	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.856	-0.944	37.639	0.113	0.113	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.005	0.004	37.080	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.011	-0.022	33.385	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.876	0.941	37.905	-0.094	-0.094	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.846	-0.920	41.202	0.090	0.090	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.040	-0.001	38.445	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.778	-0.864	39.680	0.100	0.100	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.003	-0.008	34.622	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.014	0.017	30.599	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.007	0.008	30.316	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.050	-0.044	27.639	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.041	0.027	26.184	0.012	0.012	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.088	-0.076	26.015	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.928	0.956	23.394	-0.223	-0.223	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.044	0.028	18.379	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.023	-0.020	18.387	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.076	0.032	18.788	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.035	-0.022	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.053	-0.016	23.703	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.001	-0.001	26.296	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.876	0.945	27.662	-0.209	-0.209	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.102	0.048	29.160	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.055	0.020	31.773	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.058	-0.046	31.530	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.019	-0.004	31.216	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.885	-0.939	34.587	0.129	0.129	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.813	0.921	37.545	-0.118	-0.118	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.030	0.018	35.188	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.014	-0.020	39.233	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.921	-0.964	39.736	0.100	0.100	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.891	-0.958	38.270	0.105	0.105	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.006	0.011	35.656	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.006	0.010	32.726	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.010	-0.022	28.684	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.012	-0.011	28.056	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.025	-0.013	24.856	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.024	-0.012	23.736	0.020	0.020	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.048	0.006	22.010	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.003	0.010	16.723	0.068	0.068	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.008	-0.025	14.127	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.050	-0.020	15.494	0.012	0.012	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.062	0.035	17.838	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.663	-0.812	21.547	0.267	0.267	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.065	-0.028	24.256	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.007	0.005	19.526	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.059	0.016	22.151	-0.023	-0.023	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.861	-0.942	21.825	0.285	0.285	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.977	-0.994	24.977	0.217	0.217	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.008	-0.002	27.446	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.953	0.974	26.326	-0.220	-0.220	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.868	0.954	27.832	-0.212	-0.212	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.019	-0.013	31.911	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.033	0.014	33.819	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.045	-0.003	31.661	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.912	0.962	33.192	-0.114	-0.114	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.001	0.006	31.140	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.027	-0.010	25.809	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.007	0.020	26.135	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	THR	0	0.005	0.002	21.401	0.018	0.018	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.069	0.039	20.993	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.759	0.867	12.820	-0.561	-0.561	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.029	0.006	15.779	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.905	-0.930	14.402	0.521	0.521	0.000	0.000	0.000	0.000
322	A	322	TYR	0	0.007	-0.002	17.160	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.022	0.012	20.649	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.035	-0.032	24.028	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.004	-0.006	18.472	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.016	0.003	23.228	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.021	-0.025	20.187	0.008	0.008	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.021	-0.014	23.469	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.064	-0.015	21.652	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.015	-0.025	24.675	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.065	0.053	27.617	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.011	-0.007	24.404	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.039	-0.012	27.063	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.070	0.033	30.093	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.014	-0.005	32.538	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.027	-0.028	32.380	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.811	0.916	34.164	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.043	0.018	35.845	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.008	-0.002	38.232	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.057	-0.035	35.507	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.813	-0.893	39.690	0.022	0.022	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.067	-0.016	41.571	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.906	0.958	43.262	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.031	0.010	42.503	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.884	0.929	43.311	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.020	0.004	42.115	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.015	0.012	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.007	-0.042	40.347	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.731	-0.849	40.103	0.079	0.079	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.036	0.009	40.611	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.045	0.010	40.333	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.020	-0.008	35.390	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	ILE	0	0.007	0.002	36.951	0.005	0.005	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.038	-0.014	39.121	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.037	0.012	35.066	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.011	0.018	34.682	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.942	0.957	35.648	-0.067	-0.067	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.008	0.020	36.934	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.013	0.021	30.955	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.009	-0.013	33.577	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.056	-0.051	35.155	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.043	-0.013	32.322	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.053	-0.016	32.162	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.954	-0.975	34.891	0.073	0.073	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.991	-1.000	37.384	0.085	0.085	0.000	0.000	0.000	0.000
366	A	366	PRO	0	-0.067	-0.027	34.936	0.005	0.005	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.048	0.015	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.859	-0.948	32.234	0.131	0.131	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-1.010	-1.001	27.218	0.212	0.212	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.016	-0.009	28.697	0.012	0.012	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.028	0.024	29.792	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.028	-0.010	26.840	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.019	0.034	28.454	0.007	0.007	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.036	0.008	24.168	0.012	0.012	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.033	0.001	22.647	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.019	-0.014	20.388	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	377	ASN	0	0.012	0.013	24.543	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	378	PRO	0	0.041	0.007	28.225	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.017	0.012	30.432	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.002	0.002	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	381	TYR	0	0.021	-0.003	25.800	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.009	0.007	32.454	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.944	0.971	35.663	-0.073	-0.073	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.818	-0.933	32.355	0.090	0.090	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.012	0.010	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.822	0.913	37.448	-0.046	-0.046	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.035	0.015	39.370	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.004	0.004	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.009	-0.002	40.479	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.885	-0.973	42.827	0.041	0.041	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.913	-0.954	43.187	0.051	0.051	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.027	0.009	43.684	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	MET	0	-0.094	-0.043	45.544	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.889	0.960	48.260	-0.049	-0.049	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.794	-0.883	45.511	0.051	0.051	0.000	0.000	0.000	0.000
396	A	396	GLY	0	-0.048	-0.001	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.013	-0.006	45.349	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.004	0.004	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.786	0.886	44.835	-0.026	-0.026	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.036	-0.014	46.993	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.979	0.988	48.558	-0.020	-0.020	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.000	0.000	45.017	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.953	0.961	47.851	-0.020	-0.020	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.088	0.042	44.880	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.946	-0.991	43.457	0.030	0.030	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.013	0.013	42.220	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	VAL	0	0.018	0.020	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.866	-0.911	38.769	0.048	0.048	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.890	-0.959	38.217	0.023	0.023	0.000	0.000	0.000	0.000
410	A	410	HIS	0	-0.140	-0.068	38.667	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.017	-0.023	33.605	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.010	0.012	34.085	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ARG	1	0.988	1.002	34.600	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.092	-0.032	32.992	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.012	-0.010	28.900	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.884	-0.945	30.252	0.014	0.014	0.000	0.000	0.000	0.000
417	A	417	PHE	0	-0.026	-0.026	31.802	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	418	TYR	0	0.020	0.002	23.331	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.960	-0.992	26.636	0.014	0.014	0.000	0.000	0.000	0.000
420	A	420	ASN	0	-0.033	-0.002	27.626	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	421	VAL	0	-0.027	-0.013	30.040	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	422	ILE	0	0.007	-0.018	25.592	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.036	-0.001	23.572	-0.015	-0.015	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.031	-0.032	23.013	-0.021	-0.021	0.000	0.000	0.000	0.000
425	A	425	ILE	0	0.027	0.039	24.503	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	426	ASN	0	0.020	0.003	19.619	-0.032	-0.032	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.873	0.927	16.681	0.164	0.164	0.000	0.000	0.000	0.000
428	A	428	LYS	1	1.014	1.014	20.601	0.089	0.089	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.815	0.906	20.072	0.158	0.158	0.000	0.000	0.000	0.000
430	A	430	ARG	1	0.939	0.949	12.295	0.483	0.483	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.946	-0.957	18.460	-0.267	-0.267	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.033	-0.001	20.917	0.008	0.008	0.000	0.000	0.000	0.000
433	A	433	SER	0	-0.092	-0.023	16.864	0.007	0.007	0.000	0.000	0.000	0.000

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