FMO DATABASE

FMODB ID: 527VZ

Calculation Name: 5J77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J77

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HK01

Base Structure: X-ray

Registration Date: 2023-09-20

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	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9508500.418264
FMO2-HF: Nuclear repulsion	9317078.089524
FMO2-HF: Total energy	-191422.32874
FMO2-MP2: Total energy	-191982.83138

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.
-6.423	-0.602	9.812	-3.782	-11.848	-0.034

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 : 0.018 / q_NPA : 0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	-0.025	-0.004	2.176	-1.611	0.878	2.639	-1.566	-3.561	0.006
4	A	4	LYS	1	0.814	0.877	3.805	2.328	2.579	0.008	-0.038	-0.221	0.000
5	A	5	LEU	0	-0.008	0.007	7.048	0.120	0.120	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.033	-0.016	9.846	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.017	-0.001	11.473	0.080	0.080	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.736	-0.859	15.246	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.007	0.011	16.056	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.090	-0.031	14.720	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.012	0.005	6.692	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.022	-0.011	11.123	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.036	0.007	10.968	-0.295	-0.295	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.015	-0.027	12.523	0.122	0.122	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.035	-0.026	14.533	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.042	-0.030	17.370	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.011	-0.012	15.176	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.863	0.936	14.678	0.314	0.314	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.050	0.027	10.151	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.078	-0.049	10.434	0.215	0.215	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.852	-0.927	8.433	-1.356	-1.356	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.755	0.867	4.897	-0.442	-0.442	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.029	0.009	6.666	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.005	0.004	8.201	0.176	0.176	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.014	0.008	9.720	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.013	0.017	12.615	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.008	-0.021	10.897	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.033	0.027	13.295	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.067	-0.035	10.469	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.010	-0.002	6.500	0.098	0.098	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.020	-0.012	4.501	0.076	0.287	-0.001	-0.041	-0.169	0.000
32	A	32	GLY	0	0.032	0.018	2.371	-6.236	-4.028	1.856	-1.962	-2.102	-0.019
33	A	33	ARG	1	0.759	0.862	3.218	4.557	4.958	0.041	0.017	-0.458	0.001
34	A	34	MET	0	-0.035	0.032	4.853	-0.537	-0.586	-0.001	-0.019	0.069	0.000
35	A	35	GLU	-1	-0.753	-0.862	7.112	-1.195	-1.195	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.032	-0.014	10.049	0.131	0.131	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.000	0.023	13.412	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.031	-0.041	15.305	0.036	0.036	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.879	0.923	18.911	0.210	0.210	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.745	-0.853	21.589	-0.273	-0.273	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.797	-0.870	16.215	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.009	-0.002	17.628	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.787	-0.858	19.049	-0.190	-0.190	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.860	0.921	17.366	0.401	0.401	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.024	-0.006	16.700	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.012	-0.011	18.589	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.818	-0.904	21.696	-0.160	-0.160	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.000	0.010	19.749	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.009	-0.006	20.360	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.852	-0.910	22.032	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.922	-0.958	24.912	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.074	-0.032	22.507	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.019	-0.003	24.478	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.021	0.003	26.377	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.037	0.017	26.726	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.006	0.002	20.899	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.040	-0.033	25.800	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.855	-0.933	28.686	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.048	-0.012	25.403	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.015	0.001	29.153	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.029	0.000	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.028	-0.012	27.037	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.741	-0.850	27.178	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.800	0.917	23.446	0.062	0.062	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.028	-0.028	22.448	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.778	0.872	22.706	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.033	-0.001	18.407	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.003	0.003	18.279	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.015	-0.009	18.329	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.939	0.978	17.999	0.078	0.078	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.030	0.009	14.291	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.811	0.921	14.378	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.905	-0.967	16.139	0.056	0.056	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.033	-0.014	13.353	0.035	0.035	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.011	-0.001	10.747	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.848	-0.930	12.666	0.223	0.223	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.855	0.926	14.399	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.048	-0.036	10.893	0.037	0.037	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.813	0.896	11.134	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.020	0.006	11.394	0.091	0.091	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.864	-0.919	7.029	0.510	0.510	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.012	0.011	6.736	0.520	0.520	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.754	-0.865	8.043	0.775	0.775	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.013	8.843	-0.216	-0.216	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.052	0.033	3.181	-0.743	0.076	0.105	-0.164	-0.761	0.000
86	A	86	ILE	0	0.024	0.012	6.645	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.059	-0.016	9.706	-0.253	-0.253	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.948	-0.973	6.131	3.043	3.043	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.818	-0.897	5.793	2.656	2.656	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.000	-0.022	8.218	-0.224	-0.224	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.004	-0.017	11.908	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.821	0.909	13.734	-0.625	-0.625	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.024	-0.005	15.669	0.073	0.073	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.056	-0.002	16.283	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.802	0.900	17.356	-0.327	-0.327	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.733	-0.866	17.724	0.375	0.375	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.040	-0.012	13.275	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.813	0.897	14.340	-0.566	-0.566	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.786	-0.871	16.688	0.280	0.280	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.744	-0.865	12.909	0.517	0.517	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.012	-0.018	11.688	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.841	-0.910	14.352	0.258	0.258	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.040	0.020	17.853	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.069	-0.033	12.196	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.007	-0.006	15.417	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.853	-0.897	17.434	0.093	0.093	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.016	-0.023	17.144	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.028	-0.017	14.212	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.034	-0.022	18.890	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.066	0.028	21.861	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.020	-0.029	20.245	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.020	0.015	21.858	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.832	-0.907	23.727	0.048	0.048	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.007	-0.002	26.685	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.023	0.008	27.391	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.857	0.923	29.032	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.854	0.919	30.594	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.001	0.019	28.728	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.066	-0.031	33.185	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.056	0.032	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.819	-0.885	38.793	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.035	-0.032	42.363	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.006	0.018	45.876	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.905	-0.959	48.700	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.020	0.009	51.843	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.005	-0.009	53.595	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.023	0.001	56.908	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.084	0.049	57.299	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.050	-0.028	57.645	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.843	0.908	54.425	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.859	0.936	50.087	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.002	0.004	46.026	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.014	0.014	43.911	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.040	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.044	0.021	37.477	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.813	0.879	33.802	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.008	0.005	32.209	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.041	0.031	27.326	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.064	-0.051	27.631	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.013	0.013	27.183	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.007	0.004	22.217	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.023	-0.020	19.833	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.012	0.008	19.185	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.003	-0.007	16.245	0.023	0.023	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.016	-0.008	16.115	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.035	0.005	12.072	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.011	0.012	14.500	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.046	0.005	12.883	0.054	0.054	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.053	-0.023	13.507	0.102	0.102	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.037	0.011	14.329	0.046	0.046	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.015	0.023	9.491	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.027	0.012	9.400	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.019	-0.012	10.706	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.017	-0.012	14.318	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.001	0.001	10.085	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.018	-0.006	13.198	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.757	0.880	14.912	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.810	0.895	16.635	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.000	-0.003	12.143	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.033	0.025	16.705	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.025	0.021	18.929	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.022	0.034	19.817	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.010	0.012	16.370	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.027	-0.007	21.020	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.023	-0.056	23.822	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.011	-0.009	24.586	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.044	-0.028	23.136	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.028	-0.011	21.115	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.025	-0.021	16.435	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	0.004	16.245	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.006	0.005	10.673	0.032	0.032	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.840	0.915	12.784	0.115	0.115	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.017	0.030	8.965	0.034	0.034	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.011	-0.038	12.126	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.037	-0.042	10.877	0.091	0.091	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.810	-0.884	9.943	0.077	0.077	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.032	-0.015	8.208	0.024	0.024	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.018	0.021	5.335	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.051	0.003	2.864	0.362	-0.194	3.653	-1.767	-1.330	0.003
180	A	180	SER	0	0.007	-0.039	2.818	-2.804	-4.771	0.237	2.810	-1.080	-0.013
181	A	181	ALA	0	-0.007	0.001	5.362	-0.541	-0.525	-0.001	-0.001	-0.013	0.000
182	A	182	GLU	-1	-0.807	-0.882	2.611	-7.036	-5.939	1.249	-0.833	-1.513	-0.012
183	A	183	TRP	0	-0.024	-0.038	3.110	-0.606	-0.020	0.025	-0.153	-0.457	0.000
184	A	184	ILE	0	0.019	0.014	4.503	0.245	0.298	-0.001	-0.011	-0.040	0.000
185	A	185	VAL	0	-0.006	0.001	7.739	0.050	0.050	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.832	0.904	3.679	2.627	2.889	0.003	-0.054	-0.212	0.000
187	A	187	LYS	1	0.821	0.910	8.451	0.360	0.360	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.025	-0.006	10.457	0.089	0.089	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.025	-0.007	11.703	0.043	0.043	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.844	-0.917	9.569	-0.311	-0.311	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	0.006	13.916	0.049	0.049	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.009	0.003	16.368	0.035	0.035	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.031	-0.019	15.775	0.022	0.022	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.025	-0.006	17.536	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.864	0.899	18.747	0.219	0.219	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.041	0.023	18.244	0.021	0.021	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.021	0.004	19.145	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.001	0.002	12.486	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.030	-0.017	14.055	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.032	-0.018	6.591	0.037	0.037	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.034	0.012	11.559	-0.082	-0.082	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.025	-0.008	7.859	0.055	0.055	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.051	0.016	11.232	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.860	0.931	14.038	0.538	0.538	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.061	0.023	16.908	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.010	-0.002	19.705	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.847	-0.898	17.974	-0.373	-0.373	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.028	0.004	15.695	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.013	0.005	20.102	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.796	-0.865	20.890	-0.093	-0.093	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.054	-0.066	22.314	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.005	-0.006	17.773	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.002	0.002	21.851	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.774	-0.875	24.502	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.006	-0.009	24.627	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.785	0.867	26.741	0.110	0.110	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.819	0.900	26.478	0.157	0.157	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.019	0.011	23.427	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.011	0.017	26.035	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.038	-0.007	23.487	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.007	0.001	22.388	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.015	0.004	19.439	0.015	0.015	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.032	-0.016	19.708	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.014	0.002	18.775	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.010	-0.004	18.921	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.011	0.003	20.858	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.125	0.040	23.641	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.037	0.029	27.112	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.040	-0.021	21.517	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.085	0.035	24.929	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.011	-0.014	26.055	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.816	0.879	26.224	0.079	0.079	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.020	0.008	22.183	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.002	0.003	26.629	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.031	-0.016	29.912	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.780	0.899	27.393	0.103	0.103	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.064	0.039	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.033	-0.027	29.829	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.009	-0.006	31.229	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.061	-0.044	27.693	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.064	-0.017	31.984	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.004	0.026	27.451	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.777	0.870	28.199	0.025	0.025	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.023	0.005	27.064	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.031	-0.010	24.339	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.048	-0.027	24.141	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.703	-0.835	22.060	0.110	0.110	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.084	-0.044	23.411	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.068	0.029	25.816	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.020	-0.015	27.026	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.740	0.858	28.871	-0.070	-0.070	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.040	0.039	30.471	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.013	0.003	32.339	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.028	0.003	32.976	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.035	-0.012	36.245	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.012	-0.004	39.560	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	TRP	0	0.075	0.033	41.998	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.833	0.897	45.568	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.718	-0.834	47.003	0.056	0.056	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.024	0.014	42.408	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.840	-0.904	41.314	0.081	0.081	0.000	0.000	0.000	0.000
262	A	262	MET	0	0.012	0.014	40.838	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.744	-0.843	39.803	0.101	0.101	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.032	-0.012	37.005	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.061	0.048	36.030	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.030	-0.015	35.882	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.834	0.895	33.225	-0.112	-0.112	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.003	0.003	31.767	0.012	0.012	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.007	0.006	31.226	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.047	-0.028	30.331	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.032	0.026	24.232	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.035	0.009	26.832	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.768	0.900	27.849	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.039	-0.044	25.589	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.038	0.010	20.455	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.043	-0.040	17.214	0.034	0.034	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.027	-0.020	20.063	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.040	0.016	22.355	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.074	-0.026	17.918	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.006	-0.004	20.284	0.026	0.026	0.000	0.000	0.000	0.000
281	A	281	CYS	0	-0.023	-0.008	22.101	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.022	0.014	24.345	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.018	0.034	25.483	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.016	-0.009	27.232	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.809	-0.914	28.754	0.107	0.107	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.767	0.881	32.093	-0.057	-0.057	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.024	0.001	35.927	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.006	-0.023	38.065	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.001	-0.003	41.119	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	HIS	0	0.021	0.004	43.543	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.924	-0.982	47.199	0.044	0.044	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.814	-0.900	49.513	0.046	0.046	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.019	-0.014	45.009	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.036	-0.024	43.135	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.797	-0.891	44.347	0.059	0.059	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.008	-0.007	45.294	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	PHE	0	0.005	-0.011	37.814	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	MET	0	0.022	0.009	38.704	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.038	-0.003	40.272	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.846	0.874	40.466	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.067	0.027	32.964	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.008	0.013	35.829	0.009	0.009	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.834	-0.902	36.274	0.112	0.112	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.024	-0.009	34.656	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.056	0.006	32.086	0.012	0.012	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.817	0.903	31.636	-0.090	-0.090	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.779	0.876	32.463	-0.124	-0.124	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.020	0.022	27.441	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.015	0.015	25.394	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.012	0.007	23.098	0.019	0.019	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.009	-0.015	20.285	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.768	-0.853	16.815	0.647	0.647	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.053	0.031	13.550	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.837	0.902	16.422	-0.629	-0.629	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.064	-0.044	18.263	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.014	0.028	20.302	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.849	-0.934	22.173	0.272	0.272	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.029	0.003	22.193	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.053	0.027	18.247	0.009	0.009	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.094	-0.037	15.568	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.022	0.005	17.829	0.019	0.019	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.015	-0.004	12.109	0.009	0.009	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.010	-0.027	13.876	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.929	0.971	16.042	-0.079	-0.079	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.061	0.037	18.850	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.045	0.021	19.322	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.034	-0.001	20.663	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.044	-0.007	22.454	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.095	0.046	24.318	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.021	-0.028	23.996	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.040	-0.038	26.351	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.921	-0.967	27.819	0.014	0.014	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.064	-0.021	27.969	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.008	0.000	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.814	-0.892	32.508	0.050	0.050	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.828	-0.916	34.411	0.031	0.031	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.032	0.018	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.757	0.853	35.033	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.961	-0.979	38.421	0.020	0.020	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.080	-0.042	39.665	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.036	-0.009	41.931	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.030	-0.009	39.253	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.955	0.975	40.336	-0.054	-0.054	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.026	0.009	35.296	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.079	-0.046	37.743	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.014	-0.018	31.915	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.039	0.027	31.682	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.005	-0.013	30.907	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.019	0.004	29.079	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	350	GLN	0	0.035	0.030	22.404	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.001	0.013	23.997	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.005	-0.006	24.818	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.016	0.021	21.188	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.013	0.009	23.382	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.048	0.016	20.415	0.022	0.022	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.021	0.000	15.041	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.002	-0.031	16.529	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.805	0.911	18.340	-0.129	-0.129	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.012	-0.015	16.841	-0.019	-0.019	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.016	0.032	16.072	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.053	-0.025	13.895	-0.052	-0.052	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.021	0.019	17.654	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.045	0.004	21.174	-0.026	-0.026	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.013	0.000	24.561	0.017	0.017	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.043	0.027	27.150	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.050	-0.026	29.083	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.009	0.009	31.540	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	ILE	0	0.026	0.011	34.391	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.000	-0.006	37.636	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.043	-0.028	41.238	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.014	0.026	39.532	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.790	-0.905	41.507	0.033	0.033	0.000	0.000	0.000	0.000
373	A	373	GLN	0	-0.028	0.002	41.339	0.005	0.005	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.772	0.848	41.334	-0.027	-0.027	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.001	0.005	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.950	0.990	32.106	-0.032	-0.032	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.018	0.000	33.610	0.003	0.003	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.004	0.008	34.919	0.008	0.008	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.042	-0.012	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.810	-0.880	32.224	0.026	0.026	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.807	-0.884	26.542	0.080	0.080	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.063	-0.031	27.699	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.051	-0.013	20.174	0.011	0.011	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.084	0.047	23.110	0.020	0.020	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.001	0.009	23.900	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	386	VAL	0	0.004	-0.015	26.662	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	387	ILE	0	-0.012	0.006	29.958	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.015	0.009	33.181	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.013	-0.013	36.880	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.834	0.897	39.922	-0.045	-0.045	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.869	0.934	43.338	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	392	ILE	0	-0.027	0.001	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.020	0.009	47.596	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.009	-0.015	50.143	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.066	0.028	47.952	0.002	0.002	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.738	-0.854	47.484	0.031	0.031	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.791	-0.871	47.460	0.039	0.039	0.000	0.000	0.000	0.000
398	A	398	MET	0	-0.017	-0.007	43.215	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.042	-0.064	43.267	0.004	0.004	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.755	-0.851	43.101	0.031	0.031	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.086	-0.033	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.016	0.008	39.376	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.027	-0.032	39.045	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.791	-0.842	40.669	0.028	0.028	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.034	0.004	34.780	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.818	0.908	32.964	-0.030	-0.030	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.065	-0.050	29.330	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	408	GLY	0	0.053	0.011	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.003	0.024	26.008	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.025	0.017	29.378	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	SER	0	-0.009	-0.019	31.293	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	412	TYR	0	-0.029	-0.026	28.523	0.004	0.004	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.024	0.013	35.221	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.015	0.008	35.440	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	THR	0	-0.062	-0.068	40.568	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.782	0.883	43.785	-0.065	-0.065	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.761	-0.861	46.533	0.042	0.042	0.000	0.000	0.000	0.000
418	A	418	PRO	0	-0.011	-0.002	46.880	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ASN	0	-0.081	-0.052	47.510	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.049	0.016	45.042	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.040	-0.006	42.179	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.012	-0.010	43.450	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.826	-0.879	45.313	0.034	0.034	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.014	0.005	42.044	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.066	-0.048	40.795	0.002	0.002	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.965	-0.965	41.456	0.027	0.027	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.688	0.792	43.388	-0.033	-0.033	0.000	0.000	0.000	0.000
428	A	428	ILE	0	0.000	0.012	38.083	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.877	0.946	39.500	-0.029	-0.029	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.020	-0.029	33.590	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.003	0.011	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.785	-0.860	28.279	0.098	0.098	0.000	0.000	0.000	0.000
433	A	433	LEU	0	0.003	0.003	32.749	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	TYR	0	-0.046	-0.040	28.209	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.007	-0.004	34.172	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	ASN	0	-0.068	-0.061	37.192	0.003	0.003	0.000	0.000	0.000	0.000
437	A	437	MET	0	-0.029	0.000	31.202	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	PRO	0	0.008	-0.009	28.847	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.034	0.032	27.327	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	440	PRO	0	-0.053	-0.040	22.516	0.005	0.005	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.782	-0.881	22.619	0.140	0.140	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.008	-0.004	24.247	0.012	0.012	0.000	0.000	0.000	0.000
443	A	443	SER	0	0.016	-0.028	22.813	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.018	0.008	24.780	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.020	-0.013	27.870	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	446	TYR	0	-0.135	-0.084	27.773	0.003	0.003	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.826	0.902	23.890	-0.104	-0.104	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.012	-0.022	27.160	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	449	GLY	0	0.014	-0.017	29.467	0.008	0.008	0.000	0.000	0.000	0.000
450	A	450	PHE	0	-0.057	0.002	31.878	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	451	ARG	1	0.771	0.868	33.830	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	452	MET	0	-0.013	-0.013	31.940	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	453	THR	0	-0.008	-0.003	28.409	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.005	0.024	28.341	0.003	0.003	0.000	0.000	0.000	0.000
455	A	455	GLN	0	-0.072	-0.045	28.637	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	456	ALA	0	0.046	0.035	28.290	0.001	0.001	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.066	0.044	27.242	0.006	0.006	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.798	-0.876	21.437	0.028	0.028	0.000	0.000	0.000	0.000
459	A	459	GLY	0	0.099	0.065	24.670	0.008	0.008	0.000	0.000	0.000	0.000
460	A	460	SER	0	-0.035	-0.032	25.727	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	461	LYS	1	0.944	0.968	28.328	-0.022	-0.022	0.000	0.000	0.000	0.000
462	A	462	TYR	0	0.013	0.015	30.604	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.055	0.041	27.043	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.026	-0.013	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.046	-0.047	26.738	-0.010	-0.010	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.825	-0.860	27.245	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.007	-0.019	21.500	-0.012	-0.012	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.029	-0.007	26.885	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	469	LYS	1	0.950	0.994	30.290	0.038	0.038	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.015	0.005	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	LYS	1	0.897	0.946	36.774	0.034	0.034	0.000	0.000	0.000	0.000
472	A	472	ASN	0	0.041	0.023	39.248	0.003	0.003	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.017	-0.014	41.165	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	474	TYR	0	0.027	0.017	45.077	0.002	0.002	0.000	0.000	0.000	0.000
475	A	475	VAL	0	0.003	0.004	48.461	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.786	-0.853	51.123	-0.015	-0.015	0.000	0.000	0.000	0.000
477	A	477	TYR	0	0.045	0.029	53.511	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	SER	0	-0.042	-0.054	56.420	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.006	0.012	59.603	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	LYS	1	0.860	0.926	61.271	0.013	0.013	0.000	0.000	0.000	0.000
481	A	481	PRO	0	0.018	0.005	62.786	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	LEU	0	0.017	0.013	58.474	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	HIS	1	0.843	0.902	62.792	0.015	0.015	0.000	0.000	0.000	0.000
484	A	484	ILE	0	0.029	0.011	59.534	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ASN	0	0.005	0.001	63.048	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	THR	0	-0.005	0.004	61.448	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	VAL	0	-0.024	-0.015	62.073	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.878	0.930	65.322	0.017	0.017	0.000	0.000	0.000	0.000
489	A	489	ASP	-1	-0.761	-0.884	68.537	-0.016	-0.016	0.000	0.000	0.000	0.000
490	A	490	ASP	-1	-0.851	-0.905	69.652	-0.016	-0.016	0.000	0.000	0.000	0.000
491	A	491	LEU	0	-0.044	-0.010	67.180	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	PHE	0	-0.090	-0.031	64.270	0.000	0.000	0.000	0.000	0.000	0.000

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