FMO DATABASE

FMODB ID: KG453

Calculation Name: 1L0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L0W

Chain ID: A

ChEMBL ID:

UniProt ID: P36419

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	580
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11735933.710586
FMO2-HF: Nuclear repulsion	11507581.445066
FMO2-HF: Total energy	-228352.26552
FMO2-MP2: Total energy	-229029.353218

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.
-10.573	-6.442	6.026	-3.544	-6.611	-0.013

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 : 0.008 / q_NPA : 0.006

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	0.828	0.928	3.894	-1.103	0.289	-0.008	-0.740	-0.645	0.003
4	A	4	THR	0	-0.011	-0.016	6.609	0.017	0.017	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.034	0.033	8.592	0.110	0.110	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.009	-0.014	11.188	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.023	13.581	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.001	0.002	14.682	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.078	-0.055	15.463	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.023	0.025	13.545	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.873	0.900	17.630	0.340	0.340	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.774	-0.854	20.182	-0.209	-0.209	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.003	-0.009	20.123	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.011	0.021	16.214	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.035	-0.011	17.226	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.002	0.003	18.186	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.857	-0.931	13.499	-0.600	-0.600	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.852	-0.913	9.575	-0.613	-0.613	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.067	-0.032	9.585	-0.122	-0.122	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.006	3.514	-0.225	0.050	0.002	-0.057	-0.219	0.000
21	A	21	LEU	0	-0.008	0.000	6.835	0.091	0.091	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.792	-0.901	4.683	-1.118	-1.022	-0.001	-0.015	-0.079	0.000
23	A	23	GLY	0	0.003	0.001	8.549	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.038	-0.007	12.056	0.079	0.079	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.014	0.010	14.670	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.017	-0.008	17.025	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.858	0.903	20.275	0.085	0.085	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.841	0.916	19.839	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.818	0.886	21.639	0.113	0.113	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.813	-0.921	22.953	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.033	-0.022	25.156	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.021	0.007	27.273	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.011	0.017	25.127	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.025	-0.028	23.360	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	0.019	19.310	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.008	0.000	20.235	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.031	-0.027	15.016	0.031	0.031	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.775	-0.842	18.021	-0.143	-0.143	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.024	-0.001	12.080	0.036	0.036	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.893	15.943	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.784	-0.912	13.431	-0.397	-0.397	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.905	0.942	15.637	0.230	0.230	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.794	-0.851	17.533	-0.208	-0.208	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.021	-0.008	18.756	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.033	-0.006	18.107	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.039	0.030	15.040	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.050	-0.018	17.907	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.016	0.005	13.032	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.012	-0.007	16.977	0.047	0.047	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.026	0.019	16.527	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.018	0.006	18.328	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.054	0.014	19.566	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.020	0.004	20.814	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.020	-0.019	15.252	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.029	-0.001	12.563	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.026	-0.001	12.330	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.038	-0.036	13.285	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.067	0.028	15.411	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.060	-0.030	10.793	0.045	0.045	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.021	-0.002	13.926	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.871	-0.912	16.088	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.834	0.906	12.905	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.006	0.012	14.040	0.022	0.022	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.894	0.956	16.970	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.057	0.006	17.957	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.827	-0.884	18.660	0.074	0.074	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.007	0.007	14.298	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.005	0.010	10.694	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.014	-0.013	9.255	0.127	0.127	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.836	0.899	2.845	-4.005	-3.928	5.412	-1.564	-3.924	-0.003
71	A	71	ALA	0	-0.016	-0.011	7.283	0.064	0.064	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.868	0.916	3.302	0.316	0.714	0.021	-0.083	-0.336	0.001
73	A	73	GLY	0	0.060	0.038	8.561	0.200	0.200	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.063	0.063	11.783	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.041	-0.014	13.994	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.796	0.862	16.332	0.235	0.235	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.048	0.009	20.053	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.846	0.931	22.685	0.185	0.185	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.013	-0.010	24.807	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.937	-0.956	27.733	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.029	-0.022	27.495	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.028	0.018	26.721	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.030	0.001	28.333	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.893	0.942	29.196	0.107	0.107	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.021	0.028	23.111	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.034	0.017	23.510	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.053	-0.041	19.340	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.023	-0.007	21.948	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.827	0.866	24.576	0.179	0.179	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.000	0.013	19.459	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.814	-0.881	19.276	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.004	-0.005	12.776	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.850	-0.909	16.211	-0.199	-0.199	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.052	-0.027	12.131	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.039	0.015	10.727	0.063	0.063	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.046	-0.041	8.265	0.070	0.070	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.016	-0.012	9.096	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.794	-0.872	2.730	-3.894	-2.001	0.600	-1.085	-1.408	-0.014
99	A	99	VAL	0	-0.010	-0.011	7.147	0.081	0.081	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.043	-0.017	5.098	0.211	0.211	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.021	0.002	8.556	0.062	0.062	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.821	-0.872	12.369	0.183	0.183	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.009	-0.010	15.350	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.972	0.986	18.679	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.004	-0.015	22.435	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.009	0.012	23.494	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.032	0.000	26.168	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.008	0.002	28.002	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.025	-0.008	27.702	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.023	-0.011	23.128	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.784	-0.878	24.268	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.054	0.029	25.330	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.090	0.046	28.181	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.073	-0.048	21.131	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.651	0.782	24.475	0.037	0.037	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.018	0.005	26.616	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.849	-0.882	29.834	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.922	-0.955	31.858	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.860	-0.932	28.686	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.889	0.938	29.504	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.776	-0.841	33.124	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.007	0.007	33.475	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.013	-0.006	35.319	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.794	-0.907	35.783	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.818	-0.905	35.387	0.039	0.039	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.058	-0.025	33.221	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.731	0.810	31.325	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.027	0.011	30.645	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.960	0.987	30.817	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.027	-0.020	27.842	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.877	0.933	27.300	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.014	0.000	22.367	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.075	-0.043	22.429	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.719	-0.845	24.602	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.009	0.008	24.182	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.830	0.914	19.262	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.745	0.860	22.671	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.779	0.870	24.571	0.080	0.080	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.873	0.890	25.841	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.012	0.016	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.037	-0.037	20.109	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.831	-0.897	24.945	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.031	0.021	27.523	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.019	-0.006	24.885	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.841	0.879	21.182	0.149	0.149	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.015	0.011	26.312	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.839	0.890	29.642	0.013	0.013	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.030	-0.012	24.835	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.856	0.931	27.721	0.089	0.089	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.030	0.023	29.999	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.010	-0.001	30.895	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.770	0.859	28.176	0.087	0.087	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.029	0.014	31.325	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.011	0.002	34.410	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.009	-0.003	33.213	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.804	-0.876	32.361	-0.078	-0.078	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.033	-0.016	35.380	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.039	0.005	38.774	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.934	-0.955	36.854	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.840	0.910	38.717	0.052	0.052	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.840	-0.874	40.468	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.018	-0.010	42.434	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.053	-0.041	41.726	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.010	0.002	40.776	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.099	-0.054	36.013	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.025	-0.020	39.131	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.878	-0.924	35.275	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.008	0.002	38.869	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.019	-0.018	40.505	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.020	-0.001	36.507	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.056	-0.017	41.094	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.053	-0.027	44.005	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.883	0.936	47.548	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.036	-0.033	51.292	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.009	-0.023	52.269	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.039	-0.016	55.067	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.876	-0.917	57.190	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.019	0.004	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.049	-0.008	50.432	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.873	0.932	50.679	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.727	-0.837	48.963	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.047	-0.022	44.140	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.003	0.007	46.135	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.035	-0.023	42.733	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.018	-0.010	45.299	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.064	-0.035	46.113	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.860	0.925	43.274	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.039	-0.023	45.683	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.872	-0.918	50.384	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.015	0.010	52.834	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.011	-0.003	53.362	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.005	0.014	52.152	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.030	-0.030	49.231	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.010	0.015	45.585	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.026	0.014	47.233	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.015	0.001	40.917	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.003	0.015	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.037	-0.008	44.212	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.007	-0.019	45.287	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.004	0.000	43.047	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.028	-0.018	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.063	0.042	49.466	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.025	0.003	46.740	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.831	0.914	46.543	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.047	0.019	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.024	-0.013	50.796	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.029	-0.014	44.765	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.035	0.016	48.483	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.016	-0.009	51.946	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.075	-0.026	50.118	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.010	0.010	51.364	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.073	-0.036	45.070	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.837	-0.926	48.577	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.860	0.939	45.631	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.002	-0.015	42.678	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.010	-0.014	36.748	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.033	0.002	38.711	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.028	-0.014	34.156	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.047	0.034	36.521	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.798	0.894	33.000	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.028	0.038	38.347	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.002	-0.024	38.029	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.874	0.910	43.175	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.872	-0.926	45.821	0.023	0.023	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.722	-0.850	47.534	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.826	-0.891	48.323	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.048	-0.029	44.384	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.843	0.887	46.276	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.049	-0.016	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.767	-0.854	41.722	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.997	1.001	42.906	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.009	-0.005	37.604	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.020	0.017	40.116	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.788	-0.863	36.681	0.026	0.026	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.043	-0.018	38.519	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.009	-0.024	35.082	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.049	-0.056	38.175	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.025	0.009	39.114	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.794	-0.882	40.498	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.018	0.007	42.718	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.763	-0.854	45.191	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.001	0.006	47.775	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.047	0.002	50.463	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.083	-0.050	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.022	0.012	52.846	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.924	-0.961	56.209	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.002	-0.021	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.796	-0.891	55.056	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.829	-0.910	53.335	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.027	-0.011	50.147	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.023	0.000	50.171	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.799	-0.896	50.194	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.017	45.208	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.024	-0.032	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.726	-0.822	45.538	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.749	0.853	45.530	0.034	0.034	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.016	0.016	39.741	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.002	0.004	41.085	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.002	-0.013	41.580	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.014	-0.001	36.155	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.002	-0.007	36.710	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.003	-0.025	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.846	0.916	37.473	0.059	0.059	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.892	-0.954	33.368	-0.091	-0.091	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.069	-0.035	32.695	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.069	-0.051	33.240	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.003	0.019	35.740	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.094	-0.045	37.124	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.777	-0.857	40.554	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.043	-0.017	43.413	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.060	-0.025	46.081	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.015	0.011	47.457	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.006	-0.004	50.963	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.013	-0.007	46.330	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.058	-0.025	52.585	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.753	0.822	53.514	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.015	0.004	57.680	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.088	0.042	59.896	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.000	-0.016	60.442	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.823	-0.881	62.337	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.829	-0.895	63.301	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.012	-0.012	59.686	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.023	-0.002	61.654	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.771	-0.878	63.693	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.784	0.881	62.530	0.016	0.016	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.061	-0.053	59.756	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.020	0.009	60.912	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.065	-0.052	57.567	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.784	-0.878	58.392	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.898	0.948	52.295	0.010	0.010	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.009	0.001	54.614	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.774	-0.885	52.495	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.047	0.032	53.302	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.798	0.903	47.777	0.022	0.022	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.034	-0.012	52.735	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.044	0.027	56.255	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.045	-0.033	59.934	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.767	-0.860	62.530	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.028	0.003	64.131	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.845	0.917	66.604	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.742	-0.847	70.288	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.025	0.000	73.329	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.015	0.022	76.623	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.012	-0.022	78.102	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.011	0.002	78.721	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.046	0.022	78.121	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.926	0.986	83.319	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.002	0.004	85.572	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.067	-0.043	86.233	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.030	0.004	87.512	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.077	-0.037	79.727	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.810	0.854	83.171	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.084	0.046	78.044	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.009	-0.008	76.634	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.046	-0.036	80.394	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.806	-0.865	82.419	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.029	0.004	77.242	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.839	-0.914	75.281	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.070	-0.052	73.038	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.033	-0.027	74.794	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.824	0.910	69.214	0.008	0.008	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.003	-0.015	71.006	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.020	0.014	63.953	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.034	0.029	67.997	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.001	-0.008	63.249	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.032	0.032	63.092	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.866	0.901	61.556	0.013	0.013	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.067	0.064	66.354	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.029	0.002	65.028	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.024	-0.054	65.794	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.969	0.955	68.443	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.979	0.994	62.416	0.006	0.006	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.728	-0.814	62.872	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.031	0.022	65.105	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.003	0.002	67.710	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.859	-0.910	59.993	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.057	0.021	61.658	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.825	-0.910	64.534	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.831	-0.894	63.929	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.016	0.001	60.402	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.040	0.022	62.976	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.830	0.913	66.015	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.786	0.864	61.106	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.036	-0.016	60.025	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.928	0.965	64.543	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.041	0.031	68.013	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.059	-0.043	70.023	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.045	-0.046	71.316	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.034	0.013	68.018	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.002	0.012	71.276	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	TRP	0	0.020	0.002	71.948	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.019	-0.005	73.617	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.855	0.931	71.399	0.009	0.009	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.033	0.020	73.701	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.819	-0.881	74.835	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.954	-0.999	77.479	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.024	-0.004	79.325	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.010	0.000	80.554	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	PHE	0	-0.025	0.003	77.010	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	SER	0	-0.076	-0.069	76.877	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.022	-0.022	76.791	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.006	-0.014	76.673	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.002	0.005	77.203	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.048	0.030	79.552	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.872	0.942	80.717	0.005	0.005	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.003	-0.016	82.617	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.015	0.025	77.349	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.804	-0.918	81.616	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	369	PRO	0	-0.057	-0.030	84.126	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.005	0.007	81.494	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.841	0.918	80.816	0.010	0.010	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.814	-0.878	80.271	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.048	0.017	80.247	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.011	0.008	76.183	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.003	0.011	75.926	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.079	-0.046	75.236	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.017	-0.002	75.131	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	THR	0	-0.079	-0.076	71.912	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.909	-0.943	69.261	-0.017	-0.017	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.020	0.003	71.138	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.910	0.941	68.907	0.018	0.018	0.000	0.000	0.000	0.000
382	A	382	PRO	0	-0.011	-0.017	72.782	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.007	0.003	71.028	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.839	-0.909	69.108	-0.015	-0.015	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.089	-0.073	68.734	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.019	0.017	69.476	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.044	-0.034	67.403	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.021	-0.002	70.539	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.003	0.002	68.506	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.007	0.008	71.811	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.000	-0.007	74.015	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.056	0.023	72.707	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.872	0.921	70.594	0.008	0.008	0.000	0.000	0.000	0.000
394	A	394	LYS	1	1.033	1.012	64.515	0.004	0.004	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.001	0.021	67.133	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.038	-0.019	68.060	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.023	0.008	66.302	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	THR	0	0.017	-0.007	62.854	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ALA	0	-0.015	0.000	63.130	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.028	-0.019	64.352	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.082	0.055	62.037	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.034	-0.010	59.461	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.036	-0.018	59.863	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.841	0.915	57.062	0.015	0.015	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.048	-0.024	54.895	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ARG	1	0.845	0.915	56.392	0.007	0.007	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.008	-0.007	57.981	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.009	0.009	55.990	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.841	-0.913	53.252	-0.015	-0.015	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.077	-0.038	55.484	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.065	-0.037	58.624	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLY	0	-0.024	0.003	54.710	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.042	-0.018	54.593	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.949	0.965	51.462	0.031	0.031	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.826	0.903	50.591	0.017	0.017	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.907	-0.951	45.573	-0.032	-0.032	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.004	0.015	45.687	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.000	-0.002	40.277	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.895	0.945	46.122	0.028	0.028	0.000	0.000	0.000	0.000
420	A	420	PHE	0	0.055	0.012	43.462	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.059	-0.030	49.481	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	TRP	0	-0.004	-0.005	49.522	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.043	-0.015	54.229	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	VAL	0	0.054	0.020	56.657	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.862	-0.938	59.292	-0.012	-0.012	0.000	0.000	0.000	0.000
426	A	426	PHE	0	-0.017	-0.006	56.721	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	PRO	0	0.016	0.011	62.131	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.022	-0.012	62.540	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.048	-0.014	63.288	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.887	-0.959	61.836	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	431	TRP	0	-0.129	-0.071	61.450	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.839	-0.923	66.890	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-1.008	-0.988	69.275	0.003	0.003	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.987	-1.006	72.189	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-1.041	-1.003	74.218	0.004	0.004	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.958	-0.995	71.898	0.003	0.003	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.020	-0.003	71.363	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.024	0.016	68.257	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.036	0.017	62.638	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	TYR	0	0.003	-0.015	57.997	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	MET	0	-0.037	0.003	59.625	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	HIS	0	-0.026	-0.011	56.458	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	HIS	0	-0.014	-0.024	54.093	0.002	0.002	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.020	0.013	57.575	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	PHE	0	0.018	0.032	56.183	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	THR	0	-0.020	0.002	57.411	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	447	SER	0	-0.002	-0.005	59.168	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	PRO	0	0.020	0.008	61.878	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.053	0.026	64.359	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.017	0.003	65.262	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.913	-0.973	68.146	-0.010	-0.010	0.000	0.000	0.000	0.000
452	A	452	ASP	-1	-0.797	-0.870	68.936	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.004	0.010	68.726	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	PRO	0	-0.037	-0.027	71.155	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.008	-0.014	73.222	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	LEU	0	-0.008	0.012	68.956	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.729	-0.839	72.693	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.809	0.902	75.771	0.005	0.005	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.934	-0.976	75.238	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.019	0.030	71.160	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.054	0.039	70.277	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.761	0.834	68.995	0.008	0.008	0.000	0.000	0.000	0.000
463	A	463	VAL	0	-0.041	-0.004	67.981	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.771	0.874	64.742	0.011	0.011	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.015	0.002	60.824	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.046	-0.014	59.821	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ALA	0	-0.005	-0.017	56.957	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	TYR	0	-0.051	-0.042	51.723	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.861	-0.922	52.402	-0.010	-0.010	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.062	-0.030	46.649	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	VAL	0	-0.001	-0.008	49.301	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	LEU	0	0.018	0.008	43.796	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ASN	0	-0.060	-0.045	45.828	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	GLY	0	0.070	0.034	49.297	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	VAL	0	-0.115	-0.046	46.250	0.002	0.002	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.871	-0.930	48.852	-0.009	-0.009	0.000	0.000	0.000	0.000
477	A	477	VAL	0	-0.065	-0.048	44.457	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	GLY	0	0.011	-0.004	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.062	0.058	47.453	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLY	0	-0.036	-0.024	49.856	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	SER	0	-0.002	-0.002	52.262	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.013	0.013	54.533	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ARG	1	0.766	0.854	51.037	0.010	0.010	0.000	0.000	0.000	0.000
484	A	484	ILE	0	-0.019	-0.005	57.856	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	485	HIS	0	-0.009	-0.004	59.436	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ASP	-1	-0.793	-0.881	61.017	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	487	PRO	0	0.092	0.032	63.643	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.856	0.919	65.165	0.004	0.004	0.000	0.000	0.000	0.000
489	A	489	LEU	0	-0.036	-0.021	65.909	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLN	0	0.019	0.005	61.353	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.057	0.023	65.007	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	ARG	1	0.668	0.781	67.859	0.004	0.004	0.000	0.000	0.000	0.000
493	A	493	VAL	0	0.026	0.007	64.208	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	PHE	0	0.016	-0.004	61.289	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.910	0.960	67.158	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	LEU	0	-0.043	-0.016	69.238	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	LEU	0	-0.027	0.001	63.747	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.037	0.035	67.827	0.001	0.001	0.000	0.000	0.000	0.000
499	A	499	ILE	0	-0.046	-0.009	63.130	0.001	0.001	0.000	0.000	0.000	0.000
500	A	500	GLY	0	0.060	0.030	67.328	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	GLU	-1	-0.899	-0.965	67.420	0.003	0.003	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.907	-0.948	67.073	0.008	0.008	0.000	0.000	0.000	0.000
503	A	503	GLU	-1	-0.812	-0.898	64.478	0.007	0.007	0.000	0.000	0.000	0.000
504	A	504	GLN	0	-0.056	-0.040	62.972	0.000	0.000	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.877	0.922	62.094	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	506	GLU	-1	-0.900	-0.948	59.251	0.012	0.012	0.000	0.000	0.000	0.000
507	A	507	LYS	1	0.802	0.883	58.623	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	508	PHE	0	0.012	-0.006	57.066	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	GLY	0	0.037	0.040	58.851	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	510	PHE	0	-0.013	-0.018	53.202	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	PHE	0	-0.021	-0.009	54.060	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	512	LEU	0	0.004	-0.012	57.117	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	GLU	-1	-0.873	-0.919	60.176	0.004	0.004	0.000	0.000	0.000	0.000
514	A	514	ALA	0	-0.017	-0.015	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	515	LEU	0	-0.015	-0.004	58.245	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.939	-0.974	60.324	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	TYR	0	-0.158	-0.089	59.482	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	518	GLY	0	-0.039	-0.007	61.037	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.011	0.004	57.984	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	520	PRO	0	0.009	0.019	55.394	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	PRO	0	0.010	0.006	58.031	0.001	0.001	0.000	0.000	0.000	0.000
522	A	522	HIS	0	-0.001	-0.008	53.476	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	GLY	0	0.051	0.029	53.475	0.001	0.001	0.000	0.000	0.000	0.000
524	A	524	GLY	0	0.019	0.027	49.971	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	525	ILE	0	-0.068	-0.025	46.365	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.011	0.015	45.085	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	TRP	0	0.010	-0.011	40.382	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	GLY	0	0.078	0.032	42.348	0.002	0.002	0.000	0.000	0.000	0.000
529	A	529	LEU	0	-0.019	-0.018	35.592	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.750	-0.868	35.904	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	531	ARG	1	0.855	0.911	38.084	0.005	0.005	0.000	0.000	0.000	0.000
532	A	532	LEU	0	0.046	0.026	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	533	LEU	0	0.014	-0.003	33.796	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	534	ALA	0	-0.023	-0.014	36.812	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	535	LEU	0	-0.010	0.000	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	536	MET	0	-0.045	-0.014	36.616	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	537	THR	0	-0.062	-0.038	33.577	-0.006	-0.006	0.000	0.000	0.000	0.000
538	A	538	GLY	0	0.011	0.013	36.652	0.002	0.002	0.000	0.000	0.000	0.000
539	A	539	SER	0	-0.046	-0.020	36.247	0.003	0.003	0.000	0.000	0.000	0.000
540	A	540	PRO	0	-0.019	-0.014	38.224	0.001	0.001	0.000	0.000	0.000	0.000
541	A	541	SER	0	-0.044	-0.057	38.652	0.004	0.004	0.000	0.000	0.000	0.000
542	A	542	ILE	0	0.036	0.019	37.769	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	543	ARG	1	0.815	0.906	35.324	-0.015	-0.015	0.000	0.000	0.000	0.000
544	A	544	GLU	-1	-0.748	-0.821	33.396	0.002	0.002	0.000	0.000	0.000	0.000
545	A	545	VAL	0	0.005	0.015	32.081	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	546	ILE	0	0.008	0.036	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	547	ALA	0	0.027	0.010	27.171	0.002	0.002	0.000	0.000	0.000	0.000
548	A	548	PHE	0	0.005	-0.014	24.604	0.005	0.005	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.030	0.011	30.653	0.001	0.001	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.900	0.945	34.454	-0.028	-0.028	0.000	0.000	0.000	0.000
551	A	551	ASN	0	0.044	-0.005	37.218	-0.006	-0.006	0.000	0.000	0.000	0.000
552	A	552	LYS	1	0.915	0.944	39.256	-0.017	-0.017	0.000	0.000	0.000	0.000
553	A	553	GLU	-1	-0.842	-0.910	42.572	0.031	0.031	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.024	0.020	41.231	0.001	0.001	0.000	0.000	0.000	0.000
555	A	555	LYS	1	0.864	0.927	39.728	-0.035	-0.035	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.755	-0.865	32.862	0.060	0.060	0.000	0.000	0.000	0.000
557	A	557	PRO	0	-0.057	-0.033	34.506	0.005	0.005	0.000	0.000	0.000	0.000
558	A	558	LEU	0	-0.103	-0.039	27.377	0.006	0.006	0.000	0.000	0.000	0.000
559	A	559	THR	0	-0.045	-0.046	30.943	0.011	0.011	0.000	0.000	0.000	0.000
560	A	560	GLY	0	-0.046	-0.008	32.199	0.003	0.003	0.000	0.000	0.000	0.000
561	A	561	ALA	0	0.012	0.022	35.606	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	PRO	0	0.021	-0.012	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	563	SER	0	-0.004	0.001	38.564	0.001	0.001	0.000	0.000	0.000	0.000
564	A	564	PRO	0	-0.031	-0.025	40.635	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	565	VAL	0	0.011	0.014	40.823	0.004	0.004	0.000	0.000	0.000	0.000
566	A	566	PRO	0	0.005	0.003	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	567	GLU	-1	-0.851	-0.919	44.883	0.042	0.042	0.000	0.000	0.000	0.000
568	A	568	GLU	-1	-0.865	-0.948	46.224	0.056	0.056	0.000	0.000	0.000	0.000
569	A	569	GLN	0	0.008	0.003	39.860	0.001	0.001	0.000	0.000	0.000	0.000
570	A	570	LEU	0	-0.010	-0.004	45.249	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	571	ARG	1	0.900	0.938	47.935	-0.042	-0.042	0.000	0.000	0.000	0.000
572	A	572	GLU	-1	-0.931	-0.952	44.221	0.054	0.054	0.000	0.000	0.000	0.000
573	A	573	LEU	0	-0.031	-0.020	44.818	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	574	GLY	0	0.001	0.014	48.810	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.052	-0.025	48.824	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	576	MET	0	-0.026	-0.028	51.907	0.001	0.001	0.000	0.000	0.000	0.000
577	A	577	VAL	0	0.011	0.015	49.906	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	578	VAL	0	0.012	0.001	52.825	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	579	ARG	1	0.929	0.954	55.790	-0.024	-0.024	0.000	0.000	0.000	0.000
580	A	580	PRO	0	0.030	0.037	52.466	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)