FMO DATABASE

FMODB ID: K3RR3

Calculation Name: 4CMR-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CMR

Chain ID: A

ChEMBL ID:

UniProt ID: I3RE04

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	596
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-15156405.865493
FMO2-HF: Nuclear repulsion	14910364.793769
FMO2-HF: Total energy	-246041.071723
FMO2-MP2: Total energy	-246760.750371

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.
-30.543	-17.727	21.989	-13.927	-20.881	-0.102

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 : -0.078 / q_NPA : -0.037

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	MET	0	-0.063	-0.012	2.311	-0.698	3.058	3.668	-2.448	-4.976	0.003
4	A	4	LYS	1	0.841	0.935	3.621	3.349	3.719	0.015	-0.115	-0.270	-0.001
5	A	5	PHE	0	0.027	-0.001	6.285	0.574	0.574	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.001	-0.010	8.570	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.007	-0.033	12.241	0.119	0.119	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.006	0.019	15.496	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.007	-0.016	18.772	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.831	0.900	22.089	0.052	0.052	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.032	0.026	25.587	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.036	-0.063	28.564	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.009	0.004	32.088	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.026	-0.002	35.367	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.051	0.024	38.354	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.834	-0.912	40.640	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.006	0.005	43.741	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.041	-0.022	46.456	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.075	-0.084	49.445	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	0.007	49.232	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.020	-0.024	51.816	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.751	-0.856	54.413	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.021	-0.024	55.298	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.011	0.008	56.337	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.020	0.006	53.108	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.048	0.026	52.769	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.877	-0.912	51.125	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.013	-0.004	46.421	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.041	-0.007	46.182	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.964	0.978	48.462	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.054	0.025	43.916	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.021	0.036	50.337	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.817	-0.886	44.895	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.853	0.916	44.877	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.081	-0.028	47.200	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.000	-0.025	44.214	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.027	0.001	44.326	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.039	0.032	39.009	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.038	-0.018	39.158	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.012	0.004	33.481	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.921	-0.954	32.858	0.095	0.095	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.013	-0.013	28.960	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.832	0.904	24.614	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.904	-0.954	30.072	0.119	0.119	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.916	-0.893	33.345	0.044	0.044	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.862	-0.944	34.805	0.053	0.053	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.003	0.014	34.397	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.933	0.962	37.474	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.019	-0.003	40.716	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.940	0.956	41.982	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.006	0.011	42.574	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.102	0.044	33.641	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.014	-0.035	37.960	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.784	0.863	37.836	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.008	0.007	37.756	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.030	0.015	32.254	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.042	-0.017	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.845	0.911	34.551	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.043	0.025	31.555	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.041	-0.061	29.615	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.823	-0.882	29.504	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.035	-0.069	29.050	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.039	-0.022	24.649	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.777	-0.866	24.932	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.933	-0.965	25.397	0.023	0.023	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.017	-0.017	21.443	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.022	20.528	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.834	0.906	20.791	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.080	-0.023	21.008	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.081	-0.031	15.614	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.853	-0.925	13.392	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.924	-0.960	16.413	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.026	-0.004	16.207	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.011	0.021	13.734	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.005	-0.006	14.048	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.008	-0.031	16.671	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	-0.002	19.721	0.040	0.040	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.773	-0.837	23.099	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.066	0.025	26.364	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.791	-0.850	29.645	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.013	0.007	32.495	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.018	-0.011	35.314	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.012	-0.010	33.060	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.037	0.027	31.989	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.019	0.017	34.960	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.072	-0.037	38.167	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.027	-0.010	34.083	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	0.009	37.428	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.921	0.962	39.204	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.105	-0.037	39.702	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.858	0.912	38.076	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.142	0.076	38.024	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.869	0.941	35.889	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.010	-0.004	32.988	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.006	-0.024	33.220	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.049	0.028	33.446	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	GLH	0	-0.060	-0.049	30.771	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.025	0.018	28.701	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.041	-0.028	28.709	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.846	-0.914	29.810	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.052	-0.054	24.077	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.079	-0.040	24.873	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.954	-0.982	26.105	-0.155	-0.155	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.110	-0.059	25.264	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.025	0.036	20.132	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.046	-0.023	20.024	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.930	-0.967	19.621	-0.349	-0.349	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.022	-0.002	21.392	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.059	-0.039	22.745	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.021	-0.004	25.201	0.021	0.021	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.035	28.137	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.018	-0.010	30.443	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.019	0.005	33.963	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.005	-0.016	36.783	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.013	0.015	31.309	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.054	0.045	35.175	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.017	-0.010	33.240	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.014	0.028	33.881	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.015	-0.004	33.457	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.066	-0.045	36.593	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.042	0.031	39.025	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.036	-0.027	41.122	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	HIS	1	0.881	0.914	40.319	0.077	0.077	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.070	0.047	42.197	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.647	-0.804	42.618	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.002	0.017	37.065	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.832	-0.905	38.804	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.012	0.007	40.418	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.003	-0.009	37.885	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.004	0.002	35.782	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.951	0.974	36.053	0.106	0.106	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.005	0.011	38.087	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.048	-0.031	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.025	30.207	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.827	-0.880	34.407	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.035	0.019	34.078	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.009	-0.037	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.004	0.018	32.095	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.007	0.000	33.471	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.046	0.035	28.517	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.011	-0.017	27.771	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.015	0.020	29.670	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.932	0.950	29.042	0.241	0.241	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.882	0.957	24.370	0.252	0.252	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.012	0.011	25.539	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.021	0.014	22.162	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.023	0.017	24.576	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.027	0.031	21.643	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.021	-0.010	23.790	0.022	0.022	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.028	0.020	21.991	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.010	0.008	26.843	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.065	0.032	28.241	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.819	-0.897	28.174	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.017	-0.012	23.510	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.027	-0.002	27.093	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.005	0.012	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.010	-0.005	30.469	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.962	0.986	32.120	0.127	0.127	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.882	-0.929	33.056	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.009	-0.030	32.696	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.028	0.011	30.258	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.925	0.978	32.001	0.105	0.105	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.034	-0.004	34.795	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.005	0.007	30.841	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.001	-0.022	30.140	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.064	-0.041	32.840	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.035	-0.002	35.580	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.027	-0.009	31.264	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.913	-0.961	34.244	-0.159	-0.159	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.773	0.896	28.868	0.201	0.201	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.890	-0.929	26.010	-0.284	-0.284	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.011	-0.018	26.566	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.020	-0.010	20.025	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.011	-0.021	23.416	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.017	0.003	19.369	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.017	-0.014	20.601	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.717	-0.838	19.785	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.733	-0.857	15.075	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.765	0.881	19.003	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.001	-0.015	21.825	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.007	0.020	17.668	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.001	-0.021	22.968	0.022	0.022	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.029	-0.020	25.100	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.000	0.009	20.737	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.025	-0.013	18.596	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.054	0.011	15.490	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.009	-0.016	14.020	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.002	0.021	14.323	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.007	0.004	16.366	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.797	0.868	11.313	0.053	0.053	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.004	0.005	8.329	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.029	0.035	11.378	-0.207	-0.207	0.000	0.000	0.000	0.000
193	A	303	CYS	0	-0.054	-0.007	13.609	0.057	0.057	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.007	-0.003	16.370	0.032	0.032	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.887	0.948	19.309	0.326	0.326	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.026	0.012	22.946	0.020	0.020	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.022	-0.010	25.848	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.013	0.017	29.536	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.885	-0.957	31.879	-0.123	-0.123	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.043	-0.047	33.749	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.949	0.983	31.779	0.169	0.169	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.047	-0.043	27.508	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.018	0.022	26.049	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.033	-0.005	20.456	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.038	-0.014	20.496	0.036	0.036	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.052	0.019	13.954	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.016	-0.007	16.724	0.040	0.040	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.778	0.890	15.784	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.051	0.024	11.073	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.004	-0.013	15.329	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.036	0.029	12.708	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.019	0.005	10.489	0.032	0.032	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.013	0.000	14.752	0.015	0.015	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.882	-0.954	16.996	0.087	0.087	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.026	0.003	16.270	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.005	-0.006	16.630	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.003	-0.006	18.393	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.032	-0.025	21.666	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.069	-0.030	21.382	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.005	-0.001	20.589	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.014	0.005	14.641	0.024	0.024	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.850	-0.914	17.147	0.555	0.555	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.063	0.014	14.260	0.041	0.041	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.906	-0.941	11.496	1.552	1.552	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.028	0.011	12.283	0.169	0.169	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.033	-0.016	12.153	0.038	0.038	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.018	-0.007	8.000	0.063	0.063	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.854	0.936	7.740	-0.623	-0.623	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.016	-0.015	7.692	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.007	0.004	6.019	-0.222	-0.222	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.041	0.008	3.461	-0.890	-0.258	0.124	-0.189	-0.567	0.001
232	A	232	GLU	-1	-0.898	-0.950	2.584	-1.504	-0.030	0.788	-0.929	-1.333	-0.015
233	A	233	GLY	0	-0.042	-0.018	5.229	-0.496	-0.495	0.000	-0.001	0.001	0.000
234	A	234	CYS	0	-0.074	-0.028	5.768	-0.153	-0.153	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.021	0.002	2.607	-0.996	-0.537	0.890	-0.235	-1.114	0.000
236	A	236	ASP	-1	-0.817	-0.912	4.107	-0.474	-0.343	0.002	-0.022	-0.111	0.000
237	A	237	VAL	0	-0.021	-0.035	6.237	-0.185	-0.185	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.011	-0.003	7.184	0.035	0.035	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.962	0.998	7.601	0.985	0.985	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.775	-0.857	2.769	-10.766	-6.356	1.426	-2.746	-3.091	-0.031
241	A	241	LYS	1	0.811	0.918	5.917	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.937	-0.974	8.863	-0.655	-0.655	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.028	0.019	7.189	0.110	0.110	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.085	-0.044	8.267	0.065	0.065	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.787	-0.902	7.129	-2.611	-2.611	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.115	-0.090	2.949	0.190	1.024	0.074	-0.289	-0.619	-0.001
247	A	247	LEU	0	0.013	0.009	7.482	-0.297	-0.297	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.024	-0.013	6.616	0.193	0.193	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.030	0.009	9.408	0.050	0.050	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.019	11.887	0.074	0.074	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.055	0.025	15.022	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.009	0.007	18.743	0.042	0.042	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.804	-0.900	21.545	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.008	-0.009	23.592	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.733	-0.856	25.158	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.057	-0.022	22.858	0.022	0.022	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.012	-0.016	20.816	0.029	0.029	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.017	-0.016	24.520	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.010	0.006	26.098	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.043	-0.025	24.583	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.050	0.033	27.403	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.995	0.978	24.336	-0.212	-0.212	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.037	0.007	22.137	0.054	0.054	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.059	0.029	21.449	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.803	-0.898	21.081	0.171	0.171	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.739	0.871	18.960	-0.258	-0.258	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.010	0.006	15.892	0.071	0.071	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.042	0.022	15.998	0.036	0.036	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.004	0.004	15.755	0.030	0.030	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.019	-0.022	10.549	0.021	0.021	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.020	0.011	11.283	0.189	0.189	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.852	-0.911	10.786	0.481	0.481	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.010	0.001	10.548	0.079	0.079	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.039	-0.024	6.768	0.639	0.639	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.928	0.959	6.151	0.452	0.452	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.799	0.890	6.639	-0.824	-0.824	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.821	0.927	3.891	-4.173	-3.586	0.049	-0.134	-0.503	0.000
278	A	278	GLY	0	-0.002	0.004	2.542	-1.278	1.450	1.381	-1.615	-2.494	-0.016
279	A	279	ILE	0	-0.026	0.003	1.861	-12.332	-15.158	13.564	-5.158	-5.581	-0.042
280	A	280	GLU	-1	-0.863	-0.925	3.772	-1.652	-1.392	0.008	-0.046	-0.223	0.000
281	A	281	ILE	0	-0.030	-0.028	6.774	0.202	0.202	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.001	0.008	9.487	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	ASN	0	0.000	-0.003	11.858	0.034	0.034	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.040	-0.003	14.843	-0.079	-0.079	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	0.020	16.075	-0.047	-0.047	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.794	-0.886	15.573	-0.628	-0.628	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.033	-0.007	9.751	-0.058	-0.058	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.014	-0.010	14.051	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.850	0.918	17.151	0.686	0.686	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.928	0.969	12.476	1.250	1.250	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.800	0.911	11.678	1.242	1.242	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.026	-0.014	16.064	0.052	0.052	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.110	-0.049	17.815	0.036	0.036	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.068	-0.037	17.169	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.906	-0.940	13.366	-1.039	-1.039	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.025	-0.022	9.885	-0.217	-0.217	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.882	0.941	11.667	1.178	1.178	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.004	-0.016	12.626	-0.163	-0.163	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.006	0.001	13.636	0.067	0.067	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.017	-0.007	16.244	0.023	0.023	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.033	0.028	20.038	0.023	0.023	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.759	-0.842	13.950	-0.915	-0.915	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.002	-0.032	19.851	0.051	0.051	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.785	-0.879	23.390	-0.266	-0.266	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.048	-0.022	23.906	0.014	0.014	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.025	-0.003	16.620	0.004	0.004	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.845	0.916	21.627	0.222	0.222	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.004	0.011	19.869	0.010	0.010	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.057	-0.033	23.645	0.012	0.012	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.034	0.018	24.780	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.776	0.888	26.498	0.056	0.056	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.816	-0.897	29.010	-0.100	-0.100	0.000	0.000	0.000	0.000
313	A	314	TYR	0	-0.080	-0.060	32.006	0.008	0.008	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.035	-0.003	27.004	0.005	0.005	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.007	-0.026	27.329	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	317	TRP	0	0.022	0.021	21.845	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.004	-0.018	24.096	0.015	0.015	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.761	-0.884	26.716	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	320	TYR	0	-0.053	-0.035	28.061	0.008	0.008	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.001	-0.013	23.110	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.798	-0.865	27.788	0.039	0.039	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.022	-0.009	29.603	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.027	-0.018	28.350	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.008	-0.005	30.411	0.006	0.006	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.801	-0.900	29.228	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.035	0.000	25.634	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.867	0.944	24.261	0.070	0.070	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.002	-0.005	24.789	0.010	0.010	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.032	-0.021	27.357	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.656	-0.812	30.559	-0.042	-0.042	0.000	0.000	0.000	0.000
331	A	332	MET	0	-0.005	0.004	31.872	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.816	0.918	29.322	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	334	TRP	0	-0.007	0.002	29.660	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.002	-0.003	36.617	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.016	0.010	38.196	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	ILE	0	-0.029	-0.019	39.060	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ARG	1	0.802	0.877	34.689	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.832	0.872	35.166	0.044	0.044	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.915	-0.956	33.491	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.793	-0.888	37.144	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.057	-0.016	39.997	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.041	-0.009	40.128	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.019	0.006	40.858	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	ILE	0	0.000	0.005	36.462	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	HIS	0	-0.051	-0.044	39.800	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.777	0.862	32.460	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	348	TRP	0	0.000	0.004	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	TYR	0	0.024	0.005	38.308	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.853	0.924	40.485	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.901	-0.951	40.268	0.055	0.055	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.896	0.956	42.305	-0.028	-0.028	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.857	0.927	41.748	-0.033	-0.033	0.000	0.000	0.000	0.000
353	A	354	VAL	0	0.020	0.008	42.180	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.006	-0.019	42.270	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.026	-0.033	38.811	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	LEU	0	0.042	0.019	42.123	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	358	TRP	0	-0.004	-0.010	40.921	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.821	0.937	36.871	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	360	PHE	0	0.039	0.024	42.686	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.009	0.009	44.049	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	362	PHE	0	0.019	0.011	43.129	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.020	-0.004	40.917	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.874	0.951	43.863	0.023	0.023	0.000	0.000	0.000	0.000
364	A	365	LEU	0	0.059	0.031	46.897	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	PHE	0	0.047	0.012	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.834	0.936	42.799	0.045	0.045	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.870	-0.931	46.933	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.040	0.027	49.501	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.013	-0.018	44.408	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.878	0.950	48.684	0.036	0.036	0.000	0.000	0.000	0.000
371	A	372	ALA	0	0.019	0.031	50.849	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	VAL	0	0.046	0.023	50.832	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.790	0.895	47.133	0.053	0.053	0.000	0.000	0.000	0.000
374	A	375	PHE	0	-0.046	-0.053	51.608	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.056	0.047	54.783	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.022	0.008	52.315	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.049	-0.030	51.869	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.826	-0.883	55.815	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	380	MET	0	0.039	0.023	58.893	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.004	0.004	54.394	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.862	0.927	58.765	0.038	0.038	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.108	-0.054	60.890	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	GLN	0	0.012	0.010	60.788	0.000	0.000	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.010	0.003	62.495	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	VAL	0	0.015	0.028	55.981	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.032	-0.037	58.786	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.868	-0.929	53.573	-0.067	-0.067	0.000	0.000	0.000	0.000
388	A	389	ILE	0	-0.006	-0.022	50.677	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.843	-0.939	47.582	-0.081	-0.081	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.957	1.001	49.409	0.070	0.070	0.000	0.000	0.000	0.000
391	A	392	ILE	0	0.022	0.015	51.070	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.759	0.874	45.825	0.078	0.078	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.927	-0.963	46.461	-0.083	-0.083	0.000	0.000	0.000	0.000
394	A	395	PHE	0	0.037	0.020	47.125	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.014	-0.011	47.018	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	VAL	0	-0.025	-0.010	41.745	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.909	0.952	43.775	0.078	0.078	0.000	0.000	0.000	0.000
398	A	399	TYR	0	0.013	-0.003	45.897	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	SER	0	-0.027	0.003	41.754	0.002	0.002	0.000	0.000	0.000	0.000
400	A	401	ARG	1	0.814	0.880	41.103	0.094	0.094	0.000	0.000	0.000	0.000
401	A	402	VAL	0	0.020	0.024	44.743	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	PHE	0	-0.035	-0.032	42.636	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	PHE	0	-0.058	-0.042	39.720	0.003	0.003	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.900	0.944	42.258	0.044	0.044	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.892	-0.963	42.770	-0.050	-0.050	0.000	0.000	0.000	0.000
406	A	407	HIS	0	0.026	0.021	34.875	0.004	0.004	0.000	0.000	0.000	0.000
407	A	408	TYR	0	-0.031	-0.029	39.334	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.904	-0.965	41.170	-0.061	-0.061	0.000	0.000	0.000	0.000
409	A	410	TYR	0	-0.006	0.007	36.087	0.004	0.004	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.044	-0.029	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.960	-0.966	39.268	-0.084	-0.084	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.096	-0.046	38.364	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	414	ASP	-1	-0.846	-0.916	42.877	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	415	THR	0	-0.006	-0.010	44.921	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.046	-0.017	47.448	0.004	0.004	0.000	0.000	0.000	0.000
416	A	417	VAL	0	0.045	-0.004	51.100	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	ASP	-1	-0.892	-0.941	53.606	-0.054	-0.054	0.000	0.000	0.000	0.000
418	A	419	TYR	0	-0.022	0.003	44.426	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.042	-0.031	48.233	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	421	MET	0	0.004	-0.005	50.339	0.000	0.000	0.000	0.000	0.000	0.000
421	A	422	GLU	-1	-0.955	-0.961	51.383	-0.072	-0.072	0.000	0.000	0.000	0.000
422	A	423	PRO	0	-0.037	-0.008	49.813	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.054	-0.038	52.833	0.001	0.001	0.000	0.000	0.000	0.000
424	A	425	HIS	0	-0.045	-0.008	55.736	0.004	0.004	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.905	-0.955	57.917	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	427	ALA	0	-0.039	-0.019	58.260	0.002	0.002	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.818	-0.931	60.221	-0.037	-0.037	0.000	0.000	0.000	0.000
428	A	429	PRO	0	-0.002	-0.002	57.884	0.000	0.000	0.000	0.000	0.000	0.000
429	A	430	SER	0	-0.063	-0.030	57.807	0.000	0.000	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.044	0.030	59.118	0.000	0.000	0.000	0.000	0.000	0.000
431	A	432	ALA	0	0.018	0.002	55.461	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	LEU	0	0.009	-0.009	52.627	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	434	LYS	1	0.885	0.966	53.629	0.031	0.031	0.000	0.000	0.000	0.000
434	A	435	LEU	0	0.006	0.001	54.561	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	GLY	0	0.019	0.013	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	ARG	1	0.757	0.849	49.647	0.030	0.030	0.000	0.000	0.000	0.000
437	A	438	ILE	0	-0.009	-0.002	50.178	0.000	0.000	0.000	0.000	0.000	0.000
438	A	439	TYR	0	-0.017	-0.041	45.493	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	440	TYR	0	-0.025	-0.050	42.863	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	LEU	0	-0.025	0.004	45.722	0.001	0.001	0.000	0.000	0.000	0.000
441	A	442	MET	0	-0.024	0.007	46.726	0.001	0.001	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.030	-0.016	42.545	0.000	0.000	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.027	-0.003	41.921	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	ALA	0	-0.037	-0.016	42.684	0.003	0.003	0.000	0.000	0.000	0.000
445	A	446	ASN	0	-0.063	-0.046	41.257	0.003	0.003	0.000	0.000	0.000	0.000
446	A	447	HIS	1	0.836	0.935	38.494	0.033	0.033	0.000	0.000	0.000	0.000
447	A	448	SER	0	0.024	-0.005	33.877	0.005	0.005	0.000	0.000	0.000	0.000
448	A	449	CYS	0	-0.020	0.001	35.780	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.026	0.020	36.816	0.005	0.005	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.846	0.924	38.171	0.034	0.034	0.000	0.000	0.000	0.000
451	A	452	PHE	0	-0.004	0.005	29.289	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	TRP	0	0.064	0.036	32.307	0.008	0.008	0.000	0.000	0.000	0.000
453	A	454	GLU	-1	-0.836	-0.922	34.950	0.025	0.025	0.000	0.000	0.000	0.000
454	A	455	ASN	0	-0.010	-0.002	38.702	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	456	ILE	0	0.065	0.029	41.696	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	457	ASP	-1	-0.749	-0.867	44.060	0.008	0.008	0.000	0.000	0.000	0.000
457	A	458	THR	0	0.014	0.013	40.337	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	ARG	1	0.871	0.907	38.021	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	460	VAL	0	0.005	0.001	38.565	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	461	THR	0	-0.017	-0.015	41.940	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.009	0.024	44.201	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.043	0.024	45.002	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.006	-0.004	41.473	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.015	0.008	45.419	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	466	ALA	0	0.004	0.009	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	467	THR	0	-0.027	-0.026	46.483	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	468	ILE	0	-0.013	-0.008	48.516	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	469	SER	0	-0.007	-0.021	50.192	0.000	0.000	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.731	0.862	52.192	0.020	0.020	0.000	0.000	0.000	0.000
470	A	471	ALA	0	-0.005	-0.002	51.277	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	472	LEU	0	-0.028	-0.018	53.272	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	473	ILE	0	0.017	0.007	55.683	0.000	0.000	0.000	0.000	0.000	0.000
473	A	474	GLU	-1	-0.688	-0.822	55.588	-0.029	-0.029	0.000	0.000	0.000	0.000
474	A	475	LEU	0	-0.013	0.002	55.435	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	476	MET	0	-0.060	-0.035	58.378	0.000	0.000	0.000	0.000	0.000	0.000
476	A	477	GLU	-1	-0.894	-0.967	61.229	-0.020	-0.020	0.000	0.000	0.000	0.000
477	A	478	LEU	0	0.021	0.013	58.638	0.000	0.000	0.000	0.000	0.000	0.000
478	A	479	TYR	0	-0.028	-0.049	59.644	0.000	0.000	0.000	0.000	0.000	0.000
479	A	480	MET	0	-0.038	-0.028	64.292	0.001	0.001	0.000	0.000	0.000	0.000
480	A	481	GLU	-1	-0.964	-0.964	64.784	-0.026	-0.026	0.000	0.000	0.000	0.000
481	A	482	GLU	-1	-0.970	-0.982	65.208	-0.031	-0.031	0.000	0.000	0.000	0.000
482	A	483	ASN	0	-0.128	-0.057	68.456	0.001	0.001	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.887	-0.947	66.361	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	485	GLU	-1	-0.955	-0.975	67.705	-0.022	-0.022	0.000	0.000	0.000	0.000
485	A	486	ARG	1	0.954	0.965	60.403	0.033	0.033	0.000	0.000	0.000	0.000
486	A	487	ALA	0	0.047	0.035	62.772	0.000	0.000	0.000	0.000	0.000	0.000
487	A	488	ASN	0	-0.052	-0.043	63.076	0.000	0.000	0.000	0.000	0.000	0.000
488	A	489	TYR	0	-0.009	0.002	60.796	0.000	0.000	0.000	0.000	0.000	0.000
489	A	490	ILE	0	0.000	0.007	57.245	0.000	0.000	0.000	0.000	0.000	0.000
490	A	491	PHE	0	0.046	0.010	58.834	0.001	0.001	0.000	0.000	0.000	0.000
491	A	492	LEU	0	-0.018	0.001	59.105	0.001	0.001	0.000	0.000	0.000	0.000
492	A	493	GLU	-1	-0.848	-0.934	55.056	-0.025	-0.025	0.000	0.000	0.000	0.000
493	A	494	TYR	0	0.003	-0.015	55.592	0.001	0.001	0.000	0.000	0.000	0.000
494	A	495	MET	0	-0.007	-0.007	56.968	0.002	0.002	0.000	0.000	0.000	0.000
495	A	496	LYS	1	0.790	0.890	53.852	0.025	0.025	0.000	0.000	0.000	0.000
496	A	497	LEU	0	-0.017	0.001	50.652	0.001	0.001	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.009	0.004	54.158	0.002	0.002	0.000	0.000	0.000	0.000
498	A	499	ALA	0	-0.014	0.010	57.069	0.002	0.002	0.000	0.000	0.000	0.000
499	A	500	PHE	0	0.037	0.014	47.996	0.000	0.000	0.000	0.000	0.000	0.000
500	A	501	PRO	0	-0.025	-0.024	53.590	0.000	0.000	0.000	0.000	0.000	0.000
501	A	502	GLN	0	0.053	0.030	54.729	0.002	0.002	0.000	0.000	0.000	0.000
502	A	503	LEU	0	0.001	-0.005	52.001	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	504	TYR	0	-0.067	-0.053	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	505	TYR	0	-0.088	-0.103	53.627	0.000	0.000	0.000	0.000	0.000	0.000
505	A	506	ASP	-1	-0.835	-0.914	56.407	-0.013	-0.013	0.000	0.000	0.000	0.000
506	A	507	TYR	0	-0.122	-0.087	50.203	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	508	ASP	-1	-0.907	-0.957	52.563	-0.015	-0.015	0.000	0.000	0.000	0.000
508	A	509	LEU	0	-0.029	-0.023	48.889	0.000	0.000	0.000	0.000	0.000	0.000
509	A	510	PHE	0	-0.016	0.004	50.848	0.001	0.001	0.000	0.000	0.000	0.000
510	A	511	ARG	1	0.890	0.952	52.593	0.015	0.015	0.000	0.000	0.000	0.000
511	A	512	MET	0	-0.032	0.005	45.066	0.000	0.000	0.000	0.000	0.000	0.000
512	A	513	LYS	1	0.973	1.014	44.690	0.001	0.001	0.000	0.000	0.000	0.000
513	A	514	GLY	0	0.019	0.013	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	515	LEU	0	-0.053	-0.032	37.960	0.000	0.000	0.000	0.000	0.000	0.000
515	A	516	GLU	-1	-0.856	-0.942	42.555	0.029	0.029	0.000	0.000	0.000	0.000
516	A	517	GLY	0	-0.048	-0.011	44.327	0.000	0.000	0.000	0.000	0.000	0.000
517	A	518	TRP	0	-0.036	-0.027	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	519	GLU	-1	-0.744	-0.860	43.264	0.012	0.012	0.000	0.000	0.000	0.000
519	A	520	THR	0	0.003	-0.003	46.769	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	521	THR	0	0.018	0.036	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	522	GLU	-1	-0.786	-0.865	52.008	0.002	0.002	0.000	0.000	0.000	0.000
522	A	523	LYS	1	0.897	0.956	52.981	-0.016	-0.016	0.000	0.000	0.000	0.000
523	A	524	ALA	0	0.017	0.011	48.363	0.001	0.001	0.000	0.000	0.000	0.000
524	A	525	TRP	0	-0.028	-0.001	48.434	0.001	0.001	0.000	0.000	0.000	0.000
525	A	526	PHE	0	0.028	-0.005	50.605	0.000	0.000	0.000	0.000	0.000	0.000
526	A	527	GLU	-1	-0.951	-0.985	50.298	0.019	0.019	0.000	0.000	0.000	0.000
527	A	528	SER	0	-0.057	-0.030	46.699	0.002	0.002	0.000	0.000	0.000	0.000
528	A	529	LEU	0	-0.058	-0.023	47.577	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ARG	1	0.893	0.957	50.199	-0.018	-0.018	0.000	0.000	0.000	0.000
530	A	531	SER	0	-0.008	-0.001	49.969	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.829	-0.924	46.028	0.026	0.026	0.000	0.000	0.000	0.000
532	A	533	VAL	0	-0.045	-0.003	49.278	0.002	0.002	0.000	0.000	0.000	0.000
533	A	534	PRO	0	-0.024	-0.009	51.520	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	535	ASN	0	-0.032	-0.018	53.823	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	536	SER	0	0.039	0.003	54.206	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	537	LYS	1	0.951	0.991	55.278	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	538	TYR	0	-0.031	0.003	55.892	0.000	0.000	0.000	0.000	0.000	0.000
538	A	539	ASN	0	0.050	0.020	51.369	0.000	0.000	0.000	0.000	0.000	0.000
539	A	540	VAL	0	0.040	0.005	46.883	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	541	VAL	0	-0.026	0.004	48.555	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	542	THR	0	0.020	-0.006	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	543	ARG	1	0.734	0.865	49.335	-0.008	-0.008	0.000	0.000	0.000	0.000
543	A	544	ALA	0	0.012	-0.002	50.385	0.000	0.000	0.000	0.000	0.000	0.000
544	A	545	ALA	0	0.035	0.020	52.519	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	546	LEU	0	0.010	0.019	54.848	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	547	TYR	0	-0.062	-0.023	53.344	0.001	0.001	0.000	0.000	0.000	0.000
547	A	548	VAL	0	-0.011	-0.009	53.252	0.000	0.000	0.000	0.000	0.000	0.000
548	A	549	GLY	0	0.061	0.035	56.365	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	550	LYS	1	0.833	0.921	58.731	0.002	0.002	0.000	0.000	0.000	0.000
550	A	551	ARG	1	0.797	0.907	57.253	0.008	0.008	0.000	0.000	0.000	0.000
551	A	552	ASP	-1	-0.673	-0.801	57.573	-0.018	-0.018	0.000	0.000	0.000	0.000
552	A	553	LEU	0	-0.044	0.008	61.073	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	554	PRO	0	0.064	0.031	63.213	0.001	0.001	0.000	0.000	0.000	0.000
554	A	555	PRO	0	0.022	-0.001	66.724	0.001	0.001	0.000	0.000	0.000	0.000
555	A	556	ASP	-1	-0.880	-0.932	69.393	-0.011	-0.011	0.000	0.000	0.000	0.000
556	A	557	MET	0	-0.018	-0.023	64.991	0.001	0.001	0.000	0.000	0.000	0.000
557	A	558	ARG	1	0.917	0.952	64.451	0.007	0.007	0.000	0.000	0.000	0.000
558	A	559	SER	0	0.015	0.001	66.319	0.001	0.001	0.000	0.000	0.000	0.000
559	A	560	VAL	0	-0.026	0.000	66.191	0.001	0.001	0.000	0.000	0.000	0.000
560	A	561	ILE	0	-0.024	-0.021	61.544	0.001	0.001	0.000	0.000	0.000	0.000
561	A	562	ASP	-1	-0.941	-0.982	64.841	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.047	-0.011	66.917	0.001	0.001	0.000	0.000	0.000	0.000
563	A	564	LEU	0	-0.078	-0.035	64.988	0.001	0.001	0.000	0.000	0.000	0.000
564	A	565	TYR	0	-0.077	-0.046	59.748	0.001	0.001	0.000	0.000	0.000	0.000
565	A	566	ASP	-1	-0.826	-0.908	62.724	0.004	0.004	0.000	0.000	0.000	0.000
566	A	567	LEU	0	0.014	-0.018	61.677	0.000	0.000	0.000	0.000	0.000	0.000
567	A	568	GLU	-1	-0.979	-0.972	60.999	0.005	0.005	0.000	0.000	0.000	0.000
568	A	569	GLU	-1	-0.859	-0.922	58.540	0.009	0.009	0.000	0.000	0.000	0.000
569	A	570	ALA	0	-0.060	-0.010	56.646	0.000	0.000	0.000	0.000	0.000	0.000
570	A	571	VAL	0	-0.013	-0.013	53.731	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	572	PRO	0	0.016	-0.023	50.401	0.000	0.000	0.000	0.000	0.000	0.000
572	A	573	ASP	-1	-0.819	-0.877	49.282	0.012	0.012	0.000	0.000	0.000	0.000
573	A	574	THR	0	-0.009	-0.006	45.150	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	575	GLY	0	0.051	0.022	45.124	0.003	0.003	0.000	0.000	0.000	0.000
575	A	576	HIS	0	-0.017	-0.018	40.679	-0.004	-0.004	0.000	0.000	0.000	0.000
576	A	577	ILE	0	-0.025	-0.005	35.990	0.000	0.000	0.000	0.000	0.000	0.000
577	A	578	PRO	0	0.026	0.005	35.258	0.004	0.004	0.000	0.000	0.000	0.000
578	A	579	GLY	0	0.011	-0.001	32.822	0.007	0.007	0.000	0.000	0.000	0.000
579	A	580	GLU	-1	-0.781	-0.869	32.966	0.018	0.018	0.000	0.000	0.000	0.000
580	A	581	MET	0	-0.091	-0.038	35.619	0.001	0.001	0.000	0.000	0.000	0.000
581	A	582	HIS	0	0.001	0.010	31.668	0.010	0.010	0.000	0.000	0.000	0.000
582	A	583	GLY	0	0.001	0.019	34.362	0.002	0.002	0.000	0.000	0.000	0.000
583	A	584	LYS	1	0.886	0.946	36.721	-0.054	-0.054	0.000	0.000	0.000	0.000
584	A	585	TRP	0	-0.029	-0.042	38.557	-0.007	-0.007	0.000	0.000	0.000	0.000
585	A	586	GLU	-1	-0.857	-0.913	42.556	0.027	0.027	0.000	0.000	0.000	0.000
586	A	587	ASN	0	0.046	0.041	46.091	0.003	0.003	0.000	0.000	0.000	0.000
587	A	588	LYS	1	0.909	0.921	42.273	-0.051	-0.051	0.000	0.000	0.000	0.000
588	A	589	GLU	-1	-0.880	-0.921	43.549	0.044	0.044	0.000	0.000	0.000	0.000
589	A	590	TRP	0	-0.127	-0.082	45.476	0.000	0.000	0.000	0.000	0.000	0.000
590	A	591	CYS	0	-0.075	-0.010	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	592	GLU	-1	-0.841	-0.939	45.637	0.018	0.018	0.000	0.000	0.000	0.000
592	A	593	HIS	0	0.071	0.021	48.125	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	594	LYS	1	0.805	0.904	50.636	-0.019	-0.019	0.000	0.000	0.000	0.000
594	A	595	GLY	0	0.017	0.003	53.056	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	596	LYS	1	0.830	0.901	55.932	-0.008	-0.008	0.000	0.000	0.000	0.000
596	A	597	ASP	-2	-1.852	-1.901	56.513	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 )