FMO DATABASE

FMODB ID: MNQ7Z

Calculation Name: 1SMA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SMA

Chain ID: A

ChEMBL ID:

UniProt ID: O69007

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	588
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13640670.458929
FMO2-HF: Nuclear repulsion	13401743.821089
FMO2-HF: Total energy	-238926.637841
FMO2-MP2: Total energy	-239626.622151

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.
-24.865	-15.256	22.533	-10.97	-21.171	-0.079

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 : -0.037 / q_NPA : -0.004

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	LYS	1	0.883	0.922	3.296	2.324	4.737	0.045	-1.024	-1.433	0.002
4	A	4	GLU	-1	-0.839	-0.908	5.419	0.307	0.307	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.009	0.002	6.600	0.134	0.134	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.042	0.004	2.737	-0.473	0.252	0.135	-0.155	-0.704	0.000
7	A	7	HIS	0	-0.038	-0.015	7.099	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.011	0.005	10.771	0.070	0.070	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.957	0.979	13.076	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.027	16.634	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.005	-0.041	19.152	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.793	-0.855	20.386	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.018	0.006	18.441	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.007	0.009	13.488	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.007	17.254	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.042	-0.010	19.648	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.032	0.019	23.134	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.074	-0.048	25.104	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.720	-0.843	26.933	0.042	0.042	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.028	-0.038	29.045	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.930	-0.944	28.980	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.060	-0.066	24.108	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.003	-0.005	21.719	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.002	-0.002	20.342	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.024	-0.002	15.720	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.869	0.913	14.696	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	0.000	7.901	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.036	0.006	10.371	0.091	0.091	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.051	0.013	5.371	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.844	0.896	5.430	-1.053	-1.053	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.824	0.903	6.411	-0.239	-0.239	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.040	0.025	7.308	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.811	-0.893	2.599	0.528	1.544	0.524	-0.578	-0.962	-0.002
34	A	34	VAL	0	-0.025	-0.029	2.370	-4.754	-2.771	4.637	-2.060	-4.561	-0.019
35	A	35	ASP	-1	-0.838	-0.904	4.335	-0.013	0.055	0.004	-0.034	-0.038	0.000
36	A	36	HIS	0	-0.056	-0.030	6.397	-0.407	-0.407	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.040	0.004	6.050	0.555	0.718	-0.001	-0.007	-0.155	0.000
38	A	38	GLU	-1	-0.815	-0.851	7.923	0.075	0.075	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.011	0.013	9.881	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.039	0.001	11.637	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.010	-0.032	13.381	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.148	0.074	16.970	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.722	-0.853	20.424	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.039	-0.017	22.978	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.060	-0.036	23.956	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.905	-0.930	23.978	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.021	-0.024	24.240	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.053	-0.018	25.657	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.906	-0.943	26.069	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.036	-0.020	27.293	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.031	-0.009	21.870	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.039	-0.023	16.367	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.046	-0.042	20.405	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.027	-0.020	14.832	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.007	-0.001	17.727	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.034	-0.050	12.738	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.022	0.002	14.477	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.018	0.006	12.839	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.052	-0.003	10.339	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.858	0.918	12.836	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.833	0.914	9.731	-0.504	-0.504	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.054	-0.033	13.677	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.031	-0.001	15.268	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.047	-0.022	13.487	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.742	-0.842	14.266	0.153	0.153	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.040	0.021	14.719	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.062	-0.028	12.389	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.053	-0.036	9.995	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.745	-0.873	8.712	0.512	0.512	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.067	-0.054	10.848	0.057	0.057	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.067	0.037	7.794	0.069	0.069	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.060	-0.025	12.474	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.022	0.016	14.852	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.816	-0.898	16.639	0.116	0.116	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.018	0.007	19.324	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.845	0.910	21.540	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.029	0.008	23.221	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.076	0.039	24.171	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.018	-0.028	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.847	0.930	27.755	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.862	0.926	25.613	0.034	0.034	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.012	-0.011	19.065	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.866	0.936	18.889	0.102	0.102	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.030	-0.054	14.435	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.040	0.014	11.758	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.018	-0.005	8.126	0.071	0.071	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.009	0.016	6.384	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.019	0.001	2.286	-0.504	0.023	2.557	-0.690	-2.394	0.000
89	A	89	ARG	1	0.803	0.846	3.169	-3.516	-2.160	0.135	-0.686	-0.806	-0.007
90	A	90	ALA	0	0.053	0.028	2.457	0.298	0.632	2.612	-0.888	-2.058	-0.002
91	A	91	GLY	0	0.006	0.000	4.464	-1.543	-1.463	0.005	-0.016	-0.069	0.000
92	A	92	GLY	0	-0.049	-0.016	6.991	0.142	0.142	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.852	-0.912	2.022	-17.815	-16.837	8.231	-4.107	-5.101	-0.051
94	A	94	LYS	1	0.793	0.876	3.996	1.429	1.801	0.001	-0.041	-0.332	0.000
95	A	95	LEU	0	-0.051	-0.022	2.379	-0.408	-0.940	3.649	-0.703	-2.414	0.000
96	A	96	VAL	0	0.015	0.005	3.903	0.434	0.560	-0.001	0.019	-0.144	0.000
97	A	97	TYR	0	0.021	0.006	5.814	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.025	-0.030	7.538	0.158	0.158	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.831	-0.915	11.320	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.794	0.885	13.874	0.179	0.179	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.006	0.013	10.759	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.020	-0.014	5.094	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.037	0.026	7.982	0.040	0.040	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.041	0.012	7.290	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.835	-0.914	8.624	-0.534	-0.534	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.016	0.014	10.596	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.023	0.014	12.152	0.036	0.036	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.005	0.005	15.270	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.830	-0.891	18.502	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.801	-0.905	19.835	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.007	19.003	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.040	-0.023	18.833	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.055	-0.050	14.836	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.037	-0.034	12.361	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.022	0.029	11.179	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.014	-0.012	16.566	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	0.003	20.202	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.018	-0.019	22.566	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.018	-0.009	25.905	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.028	0.028	26.604	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.005	0.010	28.707	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.941	0.955	31.665	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.030	-0.014	34.092	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.861	-0.935	30.520	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.092	-0.019	29.440	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.013	0.012	29.718	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.003	-0.010	31.436	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.050	0.027	34.372	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.028	-0.011	36.315	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.795	-0.883	36.301	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.012	0.012	38.429	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.018	0.020	36.782	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.856	0.945	33.072	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.809	-0.865	36.346	0.048	0.048	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.052	-0.021	39.143	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.011	0.000	39.758	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.002	0.005	40.068	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.043	-0.055	43.212	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.056	0.030	42.493	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.015	0.004	46.243	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.044	0.009	49.825	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.042	0.014	51.897	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.703	-0.833	55.378	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.724	0.853	53.973	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.027	0.033	52.649	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.034	0.016	55.534	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.037	-0.016	59.195	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.042	0.010	62.752	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.053	-0.031	64.865	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.056	0.029	66.814	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.007	0.024	66.750	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.012	0.018	64.781	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.030	-0.018	63.366	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.008	0.000	66.261	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.892	0.928	63.564	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.008	0.005	65.010	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.040	0.023	65.070	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.873	0.910	59.844	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.020	-0.020	59.353	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.048	0.033	61.395	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.024	0.022	61.817	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.039	-0.031	58.963	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.817	-0.888	53.633	0.031	0.031	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.913	-0.956	56.569	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.090	-0.030	57.524	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.020	-0.011	53.965	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.027	0.024	56.053	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.020	-0.030	55.064	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.013	0.020	57.039	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.050	-0.033	59.197	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.035	-0.022	58.488	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.008	0.001	61.635	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.032	-0.007	59.174	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.752	-0.873	60.195	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.014	-0.017	56.144	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.051	-0.032	59.304	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.038	0.026	60.318	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.046	-0.035	54.538	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.027	-0.003	57.339	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.872	-0.940	59.435	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	HIS	1	0.792	0.905	57.221	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.024	0.026	53.651	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.814	-0.910	54.768	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.053	-0.030	51.846	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.008	0.000	50.375	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.005	0.006	50.610	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.832	-0.878	51.826	0.030	0.030	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.019	-0.009	47.135	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.037	0.026	47.755	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.053	-0.011	45.398	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.027	-0.010	44.168	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.030	0.026	45.411	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.024	-0.008	46.315	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.039	-0.041	43.710	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.030	-0.017	46.688	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	0.001	48.399	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.050	-0.007	49.262	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.032	-0.004	51.906	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.016	0.009	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.797	0.863	56.821	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.046	0.013	56.826	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.022	0.027	58.935	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.011	-0.005	55.411	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.052	-0.031	54.684	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.013	-0.013	51.965	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.822	0.920	53.503	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.022	-0.011	47.324	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.836	-0.912	51.474	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.063	-0.026	52.349	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.059	0.016	55.198	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.869	-0.951	58.044	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.007	-0.002	51.084	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.017	-0.011	56.050	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.852	-0.883	58.836	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.044	-0.016	58.362	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.757	-0.898	59.206	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.019	0.011	61.036	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.789	0.890	62.544	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.035	-0.008	56.321	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.064	0.023	61.247	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.779	-0.863	63.209	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.982	0.985	61.344	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.792	-0.890	61.690	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.006	-0.010	61.310	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.035	0.012	55.075	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.809	0.881	58.033	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.056	-0.029	59.449	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.001	-0.008	54.789	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.031	0.021	53.339	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.926	0.985	55.309	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.818	0.868	57.565	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.058	-0.024	52.397	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.032	-0.024	51.212	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.864	-0.913	53.844	0.018	0.018	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.801	0.889	54.061	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.011	0.006	50.427	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.078	-0.027	48.696	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.875	0.933	45.479	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.010	-0.012	48.441	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.046	0.006	41.932	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.045	0.021	47.454	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.729	-0.833	46.024	0.027	0.027	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.022	0.011	45.603	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.045	-0.014	46.145	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.017	-0.009	45.923	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.014	0.004	44.035	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.022	0.002	45.468	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	CYS	0	-0.043	-0.001	49.404	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.075	0.028	52.967	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.023	-0.017	55.700	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.914	-0.968	58.462	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.008	0.001	55.734	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.026	0.009	59.152	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.029	-0.018	58.035	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.045	0.027	56.485	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.013	-0.011	59.177	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.871	-0.925	62.382	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.002	-0.003	58.736	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.009	0.000	61.515	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.796	0.895	64.369	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.065	-0.029	65.791	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.036	0.030	63.758	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.005	0.000	61.872	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.012	-0.008	62.696	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.017	-0.010	61.810	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.888	0.933	61.855	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.021	0.011	58.441	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.859	0.944	57.465	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.828	-0.912	54.768	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.011	-0.011	53.259	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.014	0.008	51.965	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.018	-0.005	45.272	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.037	-0.026	50.772	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.778	0.908	48.623	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.892	-0.950	53.069	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.038	-0.009	56.622	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.086	-0.065	59.915	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.003	0.024	58.427	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.030	-0.001	59.835	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.054	-0.013	56.631	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.870	-0.906	57.137	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.045	-0.013	55.170	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.883	0.934	47.704	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.001	0.024	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.023	0.001	52.602	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.012	-0.030	52.318	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.791	-0.883	47.017	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.053	-0.033	47.908	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.030	0.020	43.730	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.038	0.018	44.879	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.019	-0.021	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.028	0.026	49.529	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.014	51.893	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.039	-0.024	55.069	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.007	0.018	48.734	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.009	-0.001	50.666	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.807	0.878	43.066	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.018	-0.021	48.823	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.023	-0.019	47.806	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.010	-0.026	44.300	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.017	0.010	45.246	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.003	0.002	46.877	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.005	-0.006	50.763	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.849	-0.925	51.983	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.018	0.015	50.017	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.801	0.903	44.743	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.805	0.886	49.737	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	TYR	0	0.038	0.018	52.447	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.032	0.005	48.607	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.000	0.008	46.488	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.853	-0.913	50.310	0.008	0.008	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.031	-0.015	51.861	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.030	-0.021	48.023	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.008	-0.012	50.057	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.011	0.008	51.872	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	TRP	0	-0.037	-0.033	52.335	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.015	0.004	48.128	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.818	0.876	52.394	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.857	-0.895	55.516	0.010	0.010	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.098	-0.060	55.234	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.822	-0.900	52.693	0.018	0.018	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.000	0.009	49.455	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.767	-0.883	46.758	0.022	0.022	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.028	-0.004	44.735	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	TRP	0	-0.071	-0.038	43.934	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.834	0.907	41.497	-0.028	-0.028	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.050	-0.017	39.832	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.786	-0.905	41.371	0.026	0.026	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.015	-0.007	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.044	0.025	38.371	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.054	-0.034	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.816	-0.872	36.968	0.017	0.017	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.020	0.012	39.886	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.816	-0.889	39.122	0.008	0.008	0.000	0.000	0.000	0.000
335	A	335	HIS	0	0.015	-0.012	33.350	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.101	-0.052	37.705	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.004	0.000	40.367	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.029	0.004	38.321	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.831	0.920	34.267	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.766	-0.862	40.099	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.047	0.019	42.163	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.820	0.905	36.510	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.037	-0.031	41.170	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.013	0.010	43.669	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	VAL	0	-0.005	-0.014	44.044	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.731	0.857	39.949	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.013	-0.006	44.597	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.068	-0.013	47.265	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.805	0.894	47.625	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	350	PRO	0	0.008	0.003	43.398	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.858	-0.935	42.749	0.027	0.027	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.011	0.016	43.771	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.028	-0.021	36.437	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.021	-0.003	39.192	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.000	0.012	37.260	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.069	0.027	37.081	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.823	-0.921	37.076	0.037	0.037	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.008	-0.009	32.433	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	TRP	0	-0.056	-0.024	33.617	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	HIS	0	-0.052	-0.037	29.820	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.844	-0.919	25.690	0.050	0.050	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.061	0.024	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	363	MET	0	0.029	0.016	24.195	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.078	-0.043	27.475	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	365	TRP	0	0.043	0.026	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.034	-0.011	29.267	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.855	0.894	25.585	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.031	0.024	29.864	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.841	-0.896	32.758	0.013	0.013	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.066	-0.051	33.584	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	PHE	0	0.024	-0.009	34.866	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.775	-0.862	34.682	0.029	0.029	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.019	-0.009	33.443	0.004	0.004	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.019	0.000	31.851	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.052	-0.018	34.535	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.010	0.011	29.317	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.046	0.004	32.700	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	PRO	0	-0.030	-0.014	28.047	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	LEU	0	-0.019	0.008	27.764	0.006	0.006	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.026	0.017	29.716	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.812	-0.898	30.710	0.071	0.071	0.000	0.000	0.000	0.000
382	A	382	ALA	0	0.004	0.004	27.268	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.050	0.018	29.196	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	LEU	0	0.002	-0.012	31.687	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.745	0.862	29.046	-0.078	-0.078	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.006	0.021	29.168	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	PHE	0	0.017	-0.009	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.059	-0.032	34.604	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.825	0.909	33.554	-0.068	-0.068	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.812	-0.868	33.402	0.066	0.066	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.831	-0.910	30.441	0.078	0.078	0.000	0.000	0.000	0.000
392	A	392	MET	0	-0.053	0.000	26.591	0.004	0.004	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.019	-0.034	24.791	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.022	0.006	26.335	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.017	-0.013	20.817	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.844	-0.887	21.494	0.131	0.131	0.000	0.000	0.000	0.000
397	A	397	PHE	0	-0.015	-0.006	22.900	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.038	0.021	21.807	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.796	-0.894	17.158	0.218	0.218	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.926	0.958	19.672	-0.097	-0.097	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.004	-0.006	22.167	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	402	MET	0	-0.011	0.015	18.452	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.074	-0.036	17.695	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.012	-0.008	19.704	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.000	0.010	22.394	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	406	HIS	1	0.786	0.883	17.326	-0.200	-0.200	0.000	0.000	0.000	0.000
407	A	407	SER	0	0.033	0.028	19.535	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.003	-0.002	21.260	-0.016	-0.016	0.000	0.000	0.000	0.000
409	A	409	PRO	0	0.014	0.006	22.554	0.013	0.013	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.829	0.883	22.949	-0.107	-0.107	0.000	0.000	0.000	0.000
411	A	411	GLN	0	0.007	-0.013	25.285	0.005	0.005	0.000	0.000	0.000	0.000
412	A	412	VAL	0	-0.034	0.000	27.507	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.000	-0.017	23.888	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.820	-0.891	27.555	0.076	0.076	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.002	-0.003	30.757	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.000	0.016	30.613	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	417	PHE	0	0.055	0.016	32.753	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	ASN	0	0.020	0.017	31.380	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.045	-0.018	34.684	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	LEU	0	-0.010	-0.017	34.647	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.020	0.012	37.532	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.026	-0.029	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	HIS	1	0.829	0.908	42.916	-0.031	-0.031	0.000	0.000	0.000	0.000
424	A	424	ASP	-1	-0.816	-0.891	42.882	0.029	0.029	0.000	0.000	0.000	0.000
425	A	425	THR	0	0.001	0.003	39.457	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	PRO	0	-0.014	-0.008	41.323	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.748	0.893	42.801	-0.033	-0.033	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.061	0.038	38.894	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.005	0.006	42.374	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	THR	0	-0.008	-0.021	44.852	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	VAL	0	-0.006	-0.003	38.858	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	CYS	0	-0.047	-0.007	40.629	0.003	0.003	0.000	0.000	0.000	0.000
433	A	433	GLY	0	0.026	0.016	41.665	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.029	-0.016	44.443	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	ASP	-1	-0.793	-0.868	42.928	0.050	0.050	0.000	0.000	0.000	0.000
436	A	436	VAL	0	0.033	-0.013	43.353	0.002	0.002	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.830	0.892	42.473	-0.050	-0.050	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.870	0.942	38.344	-0.057	-0.057	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.005	0.003	39.122	0.002	0.002	0.000	0.000	0.000	0.000
440	A	440	LYS	1	0.779	0.873	40.721	-0.043	-0.043	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.025	0.026	36.156	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.002	0.008	35.094	0.003	0.003	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.030	-0.006	36.680	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	LEU	0	0.003	0.005	35.565	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	PHE	0	0.029	0.018	28.899	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	GLN	0	-0.021	-0.026	33.409	0.001	0.001	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.008	-0.005	35.055	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.006	0.015	31.549	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	PHE	0	-0.001	0.004	26.258	0.006	0.006	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.024	-0.022	28.871	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	451	GLY	0	0.018	0.027	30.778	0.002	0.002	0.000	0.000	0.000	0.000
452	A	452	SER	0	-0.015	-0.037	33.103	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	453	PRO	0	-0.031	-0.003	36.177	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	CYS	0	-0.069	-0.023	37.521	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	455	ILE	0	0.043	0.023	40.325	0.002	0.002	0.000	0.000	0.000	0.000
456	A	456	TYR	0	0.015	0.001	42.985	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	457	TYR	0	-0.019	-0.060	45.053	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	GLY	0	0.082	0.022	48.437	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.839	-0.916	44.504	0.040	0.040	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.771	-0.866	46.242	0.034	0.034	0.000	0.000	0.000	0.000
461	A	461	ILE	0	-0.016	0.004	47.217	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLY	0	-0.001	-0.002	48.155	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	463	MET	0	-0.060	-0.006	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	THR	0	0.016	0.012	48.833	0.002	0.002	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.004	-0.008	48.676	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.069	0.053	47.371	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ASN	0	-0.006	-0.026	44.200	0.002	0.002	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.784	-0.867	46.578	0.028	0.028	0.000	0.000	0.000	0.000
469	A	469	PRO	0	0.005	0.003	48.401	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.830	-0.925	49.620	0.032	0.032	0.000	0.000	0.000	0.000
471	A	471	CYS	0	-0.057	-0.019	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	ARG	1	0.771	0.871	47.656	-0.028	-0.028	0.000	0.000	0.000	0.000
473	A	473	LYS	1	0.838	0.913	51.483	-0.032	-0.032	0.000	0.000	0.000	0.000
474	A	474	CYS	0	-0.050	-0.016	53.868	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	MET	0	0.019	0.035	51.906	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.020	-0.006	54.469	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	TRP	0	-0.007	-0.042	55.360	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.864	-0.922	58.708	0.024	0.024	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.011	-0.030	58.824	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	GLU	-1	-0.972	-0.965	59.150	0.024	0.024	0.000	0.000	0.000	0.000
481	A	481	LYS	1	0.908	0.960	56.755	-0.027	-0.027	0.000	0.000	0.000	0.000
482	A	482	GLN	0	-0.048	-0.011	54.635	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.034	0.011	50.224	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LYS	1	0.939	0.942	51.278	-0.029	-0.029	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.821	-0.879	48.607	0.041	0.041	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.035	-0.018	44.424	0.002	0.002	0.000	0.000	0.000	0.000
487	A	487	TYR	0	-0.040	-0.036	47.084	0.001	0.001	0.000	0.000	0.000	0.000
488	A	488	GLU	-1	-0.779	-0.894	48.389	0.033	0.033	0.000	0.000	0.000	0.000
489	A	489	HIS	0	-0.049	-0.002	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	490	VAL	0	-0.001	-0.008	43.536	0.002	0.002	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.806	0.907	44.169	-0.030	-0.030	0.000	0.000	0.000	0.000
492	A	492	GLN	0	-0.042	-0.029	45.088	0.000	0.000	0.000	0.000	0.000	0.000
493	A	493	LEU	0	0.001	0.014	39.641	0.001	0.001	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.020	0.001	41.034	0.002	0.002	0.000	0.000	0.000	0.000
495	A	495	ALA	0	-0.015	-0.006	42.938	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	LEU	0	-0.016	-0.005	40.058	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	ARG	1	0.840	0.909	34.664	-0.057	-0.057	0.000	0.000	0.000	0.000
498	A	498	LYS	1	0.848	0.914	39.615	-0.035	-0.035	0.000	0.000	0.000	0.000
499	A	499	GLN	0	-0.101	-0.039	41.843	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	500	TYR	0	0.018	0.002	36.855	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	ARG	1	0.867	0.908	32.072	-0.059	-0.059	0.000	0.000	0.000	0.000
502	A	502	ALA	0	0.011	-0.002	31.363	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	LEU	0	-0.015	0.003	31.972	0.005	0.005	0.000	0.000	0.000	0.000
504	A	504	ARG	1	0.734	0.877	33.779	-0.047	-0.047	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.757	0.812	31.850	-0.046	-0.046	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.073	0.046	29.510	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	507	ASP	-1	-0.868	-0.886	23.962	0.123	0.123	0.000	0.000	0.000	0.000
508	A	508	VAL	0	-0.017	-0.024	23.020	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.003	-0.002	22.154	0.014	0.014	0.000	0.000	0.000	0.000
510	A	510	PHE	0	0.011	-0.008	21.632	-0.013	-0.013	0.000	0.000	0.000	0.000
511	A	511	LEU	0	-0.039	-0.020	21.653	0.013	0.013	0.000	0.000	0.000	0.000
512	A	512	THR	0	0.012	0.001	21.084	-0.012	-0.012	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.008	0.003	22.094	0.010	0.010	0.000	0.000	0.000	0.000
514	A	514	ASP	-1	-0.894	-0.923	19.123	0.190	0.190	0.000	0.000	0.000	0.000
515	A	515	ASP	-1	-0.931	-0.952	22.700	0.133	0.133	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.875	-0.932	25.717	0.086	0.086	0.000	0.000	0.000	0.000
517	A	517	VAL	0	-0.039	-0.034	26.744	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	ASN	0	0.034	0.011	28.200	0.002	0.002	0.000	0.000	0.000	0.000
519	A	519	HIS	0	-0.015	-0.005	28.935	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.024	-0.010	27.126	0.008	0.008	0.000	0.000	0.000	0.000
521	A	521	VAL	0	0.023	0.016	26.829	-0.007	-0.007	0.000	0.000	0.000	0.000
522	A	522	TYR	0	-0.020	-0.023	26.246	0.009	0.009	0.000	0.000	0.000	0.000
523	A	523	ALA	0	0.019	0.016	26.481	-0.009	-0.009	0.000	0.000	0.000	0.000
524	A	524	LYS	1	0.744	0.861	27.014	-0.077	-0.077	0.000	0.000	0.000	0.000
525	A	525	THR	0	0.024	0.000	26.777	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	526	ASP	-1	-0.845	-0.908	28.476	0.072	0.072	0.000	0.000	0.000	0.000
527	A	527	GLY	0	0.007	0.010	29.200	-0.006	-0.006	0.000	0.000	0.000	0.000
528	A	528	ASN	0	-0.037	-0.029	29.771	0.004	0.004	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.818	-0.898	32.458	0.059	0.059	0.000	0.000	0.000	0.000
530	A	530	THR	0	0.030	0.004	29.651	0.008	0.008	0.000	0.000	0.000	0.000
531	A	531	VAL	0	-0.011	-0.012	31.575	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	532	MET	0	0.036	0.029	29.560	0.007	0.007	0.000	0.000	0.000	0.000
533	A	533	ILE	0	-0.036	-0.023	31.086	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	534	ILE	0	0.002	0.000	31.103	0.007	0.007	0.000	0.000	0.000	0.000
535	A	535	ILE	0	-0.003	-0.017	32.240	-0.006	-0.006	0.000	0.000	0.000	0.000
536	A	536	ASN	0	0.005	0.007	32.607	0.008	0.008	0.000	0.000	0.000	0.000
537	A	537	ARG	1	0.811	0.899	31.030	-0.091	-0.091	0.000	0.000	0.000	0.000
538	A	538	SER	0	0.029	0.028	34.616	0.002	0.002	0.000	0.000	0.000	0.000
539	A	539	ASN	0	-0.053	-0.033	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	540	GLU	-1	-0.928	-0.972	39.468	0.058	0.058	0.000	0.000	0.000	0.000
541	A	541	ALA	0	-0.044	-0.029	39.135	0.002	0.002	0.000	0.000	0.000	0.000
542	A	542	ALA	0	0.020	0.022	35.427	0.001	0.001	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.912	-0.961	35.244	0.065	0.065	0.000	0.000	0.000	0.000
544	A	544	ILE	0	0.007	0.017	30.304	0.004	0.004	0.000	0.000	0.000	0.000
545	A	545	PRO	0	0.001	0.008	28.461	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	546	MET	0	0.001	0.002	29.496	0.006	0.006	0.000	0.000	0.000	0.000
547	A	547	PRO	0	0.013	0.000	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000
548	A	548	ILE	0	-0.039	-0.017	28.858	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.783	-0.869	28.402	0.090	0.090	0.000	0.000	0.000	0.000
550	A	550	ALA	0	0.066	0.026	30.166	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	551	ARG	1	0.772	0.867	27.580	-0.089	-0.089	0.000	0.000	0.000	0.000
552	A	552	GLY	0	0.041	0.020	33.413	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	553	LYS	1	0.802	0.931	35.040	-0.042	-0.042	0.000	0.000	0.000	0.000
554	A	554	TRP	0	-0.065	-0.049	38.593	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	555	LEU	0	0.036	0.028	35.121	0.004	0.004	0.000	0.000	0.000	0.000
556	A	556	VAL	0	-0.006	-0.004	38.592	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	557	ASN	0	0.003	-0.011	39.667	0.003	0.003	0.000	0.000	0.000	0.000
558	A	558	LEU	0	0.000	-0.009	37.992	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	559	LEU	0	-0.022	-0.022	41.679	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	THR	0	-0.031	-0.007	43.846	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	561	GLY	0	-0.004	0.003	44.921	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	562	GLU	-1	-0.847	-0.892	42.425	0.049	0.049	0.000	0.000	0.000	0.000
563	A	563	ARG	1	0.814	0.867	42.855	-0.039	-0.039	0.000	0.000	0.000	0.000
564	A	564	PHE	0	0.000	0.020	38.902	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	565	ALA	0	0.002	-0.011	40.458	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	ALA	0	0.015	0.016	34.985	0.001	0.001	0.000	0.000	0.000	0.000
567	A	567	GLU	-1	-0.977	-1.001	37.036	0.046	0.046	0.000	0.000	0.000	0.000
568	A	568	ALA	0	0.000	0.007	35.025	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	569	GLU	-1	-0.928	-0.959	27.599	0.091	0.091	0.000	0.000	0.000	0.000
570	A	570	THR	0	-0.054	-0.048	29.398	0.010	0.010	0.000	0.000	0.000	0.000
571	A	571	LEU	0	-0.007	0.016	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	572	CYS	0	-0.023	-0.023	33.628	0.005	0.005	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.006	0.010	34.452	-0.005	-0.005	0.000	0.000	0.000	0.000
574	A	574	SER	0	0.039	0.017	36.168	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.060	-0.013	35.541	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	576	PRO	0	0.013	-0.006	39.558	0.000	0.000	0.000	0.000	0.000	0.000
577	A	577	PRO	0	-0.046	-0.031	40.051	0.002	0.002	0.000	0.000	0.000	0.000
578	A	578	TYR	0	0.015	-0.006	37.101	0.000	0.000	0.000	0.000	0.000	0.000
579	A	579	GLY	0	-0.036	-0.011	39.219	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	580	PHE	0	-0.008	-0.028	37.048	0.003	0.003	0.000	0.000	0.000	0.000
581	A	581	VAL	0	-0.002	0.012	36.728	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	582	LEU	0	0.005	-0.001	35.823	0.004	0.004	0.000	0.000	0.000	0.000
583	A	583	TYR	0	-0.013	-0.018	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	584	ALA	0	-0.009	0.007	34.915	0.004	0.004	0.000	0.000	0.000	0.000
585	A	585	VAL	0	-0.014	-0.003	32.236	-0.003	-0.003	0.000	0.000	0.000	0.000
586	A	586	GLU	-1	-0.816	-0.877	35.394	0.045	0.045	0.000	0.000	0.000	0.000
587	A	587	SER	0	-0.012	-0.014	34.733	0.003	0.003	0.000	0.000	0.000	0.000
588	A	588	TRP	0	0.040	0.008	36.563	-0.003	-0.003	0.000	0.000	0.000	0.000

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