FMO DATABASE

FMODB ID: G59G1

Calculation Name: 4P71-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P71

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0A3

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	791
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16356489.081266
FMO2-HF: Nuclear repulsion	16053934.524304
FMO2-HF: Total energy	-302554.556962
FMO2-MP2: Total energy	-303442.71999

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.
-23.943	-11.894	16.548	-8.533	-20.063	-0.064

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 : -0.048 / q_NPA : -0.024

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	PHE	0	-0.004	-0.009	2.279	-2.020	1.522	1.239	-1.706	-3.075	-0.008
4	A	4	SER	0	-0.022	-0.005	4.135	0.479	0.596	0.001	-0.039	-0.079	0.000
5	A	5	GLU	-1	-0.730	-0.855	7.380	-1.351	-1.351	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.893	0.931	9.512	0.569	0.569	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.001	0.005	4.986	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.063	0.045	6.411	0.173	0.173	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.811	0.877	8.586	1.096	1.096	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.117	-0.059	11.302	0.158	0.158	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.010	0.024	9.724	0.114	0.114	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.055	0.012	11.547	0.106	0.106	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.015	-0.001	12.588	-0.165	-0.165	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.030	0.014	13.557	0.083	0.083	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.095	-0.040	16.465	0.059	0.059	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.013	0.026	16.766	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.007	-0.005	18.035	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	18	HIS	1	0.848	0.894	12.402	1.013	1.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.868	-0.951	14.637	-0.778	-0.778	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.937	-0.973	16.712	-0.602	-0.602	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.028	-0.008	10.916	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.014	0.003	10.908	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.019	0.004	12.701	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.915	0.948	14.682	0.735	0.735	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.021	0.015	8.460	0.062	0.062	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.112	0.049	11.030	-0.098	-0.098	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.115	-0.049	12.041	0.154	0.154	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.058	-0.014	11.540	0.129	0.129	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	0.008	11.560	0.073	0.073	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.061	-0.028	6.584	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.952	-0.980	8.158	-1.190	-1.190	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.028	-0.006	6.818	-0.660	-0.660	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.872	-0.935	6.319	-1.245	-1.245	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.048	-0.036	7.764	0.493	0.493	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.850	-0.917	8.645	-1.498	-1.498	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.015	0.009	11.408	0.226	0.226	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.006	-0.013	12.889	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.004	0.008	11.386	0.063	0.063	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.017	0.002	14.040	0.104	0.104	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.061	0.049	17.625	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.044	-0.018	21.176	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.048	0.012	22.076	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.033	-0.016	26.044	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.030	-0.005	28.776	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.006	0.001	26.753	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.005	0.013	27.738	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.020	0.003	25.917	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.010	0.003	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.932	-0.979	31.124	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.036	-0.008	33.502	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.002	0.006	35.767	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.004	-0.011	39.012	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.043	-0.029	37.954	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.877	-0.934	41.207	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.045	-0.038	43.597	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.026	-0.011	44.174	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.005	0.000	46.187	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.924	-0.956	48.903	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.090	-0.072	45.182	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.840	-0.913	45.267	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.890	0.947	40.587	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.037	-0.005	39.773	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.964	0.999	39.471	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.014	-0.011	40.942	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.015	-0.002	38.294	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.035	0.033	40.318	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.042	0.009	34.793	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.019	0.026	36.769	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.080	0.013	34.119	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.018	0.009	34.640	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.095	-0.037	36.130	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.954	-0.978	38.840	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.044	-0.026	39.161	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.044	0.024	38.244	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.041	-0.010	40.410	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.000	-0.005	36.464	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.008	-0.009	39.756	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.039	-0.020	34.426	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.012	-0.006	36.841	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.016	0.020	32.184	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.022	0.005	32.041	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.008	0.004	28.516	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.019	-0.002	32.369	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.818	0.890	29.390	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.022	-0.023	34.899	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.027	0.012	34.643	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.046	-0.012	29.124	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.848	0.929	27.826	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.006	-0.001	27.364	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.011	0.004	24.941	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.035	-0.008	27.697	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.042	0.018	30.656	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.020	0.024	31.953	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.015	-0.012	35.181	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.064	-0.032	37.089	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.061	-0.017	31.564	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.922	-0.962	30.939	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.011	-0.014	28.192	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.014	-0.007	24.708	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.945	-0.967	27.001	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.941	-0.957	29.297	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.010	0.012	31.295	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.951	0.970	32.669	0.051	0.051	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.005	0.024	32.584	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.917	0.941	36.262	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.937	0.988	40.058	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.013	0.011	41.654	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.915	0.948	43.476	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.042	0.024	40.423	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.951	0.976	45.061	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.047	0.027	48.150	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.020	0.023	45.704	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.971	-1.000	45.912	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.031	0.023	39.609	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.053	-0.063	40.867	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.051	0.023	36.765	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.049	-0.026	30.836	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.004	0.002	31.555	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.002	0.010	27.179	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.088	0.058	26.067	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.023	0.000	20.466	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.945	0.992	22.290	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.937	-0.976	23.762	0.026	0.026	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.009	-0.011	23.291	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.051	-0.029	21.119	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.030	0.001	17.550	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.031	-0.005	16.987	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.915	-0.974	18.524	0.210	0.210	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.922	-0.964	20.846	0.178	0.178	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.010	-0.022	22.653	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.035	0.010	26.102	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.001	-0.008	27.303	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.054	-0.037	27.062	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.026	0.006	20.842	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.790	-0.899	24.849	0.084	0.084	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.026	-0.007	22.523	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.013	0.005	21.581	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.067	0.028	24.292	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.940	-0.962	24.401	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	0.027	25.222	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.006	-0.003	25.326	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.012	-0.010	28.461	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.026	0.013	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.060	-0.028	24.304	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.814	-0.925	25.495	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.043	0.012	22.808	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.855	0.929	20.180	0.204	0.204	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.064	-0.026	20.268	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.025	0.004	20.655	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.021	-0.009	18.252	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.918	-0.963	15.405	-0.368	-0.368	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.007	-0.010	15.442	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.080	-0.017	17.198	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.773	-0.892	11.353	-0.946	-0.946	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.017	-0.009	12.261	0.135	0.135	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.027	-0.013	7.679	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	-0.023	6.500	0.403	0.403	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.919	-0.955	3.574	-0.540	-0.004	0.006	-0.161	-0.380	0.000
159	A	159	VAL	0	-0.013	-0.012	2.957	0.716	2.104	0.071	-0.442	-1.016	0.000
160	A	160	GLY	0	0.090	0.054	2.056	-9.212	-8.500	4.330	-2.657	-2.385	-0.035
161	A	161	LEU	0	-0.090	-0.047	2.820	0.156	0.983	0.462	-0.244	-1.045	0.000
162	A	162	THR	0	0.043	0.027	5.830	0.586	0.586	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.039	-0.046	8.845	0.084	0.084	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.057	0.018	10.566	0.072	0.072	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.809	0.898	7.946	0.829	0.829	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.048	0.017	6.974	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.795	-0.895	7.386	0.101	0.101	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.050	-0.019	4.380	-0.105	0.071	-0.001	-0.026	-0.149	0.000
169	A	169	LEU	0	-0.003	0.008	2.170	-5.323	-3.072	2.712	-1.465	-3.498	-0.011
170	A	170	SER	0	0.039	0.009	2.854	2.566	3.098	1.776	-0.094	-2.214	-0.004
171	A	171	LEU	0	-0.004	0.002	2.864	-2.468	-2.189	0.638	0.158	-1.074	-0.005
172	A	172	ALA	0	-0.013	-0.006	3.978	-0.002	0.070	0.003	-0.001	-0.074	0.000
173	A	173	GLY	0	-0.004	0.000	5.883	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.003	-0.003	2.188	0.006	-0.718	3.550	-0.654	-2.173	-0.002
175	A	175	ALA	0	0.001	-0.007	6.084	0.174	0.174	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.914	0.959	8.613	0.418	0.418	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.744	-0.835	8.825	-0.829	-0.829	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.016	0.000	9.416	0.128	0.128	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.051	-0.039	12.115	0.144	0.144	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.023	0.013	14.042	0.090	0.090	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.093	-0.052	11.797	0.067	0.067	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.059	14.153	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.979	-0.959	17.952	-0.332	-0.332	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.005	0.012	15.820	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.049	-0.035	17.267	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.037	0.018	11.487	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.034	-0.015	14.761	0.077	0.077	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.034	-0.021	12.605	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.018	0.004	11.897	0.042	0.042	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.001	-0.010	14.237	0.036	0.036	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.071	-0.035	14.433	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.927	-0.951	17.628	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	-0.012	20.779	0.021	0.021	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.051	-0.019	21.219	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.007	-0.003	24.026	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.015	-0.001	27.784	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.005	-0.011	28.766	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.055	-0.024	29.426	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.875	-0.953	31.960	0.113	0.113	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.875	-0.917	31.740	0.183	0.183	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.017	-0.007	29.900	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.905	0.929	28.806	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.029	0.000	29.720	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.052	0.018	26.239	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.923	-0.974	29.332	0.180	0.180	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.021	-0.010	25.566	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.025	0.009	29.254	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.016	-0.007	27.432	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.024	-0.012	26.747	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.038	-0.020	26.321	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.050	0.029	23.263	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.043	-0.006	21.459	0.045	0.045	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.032	0.030	21.885	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.903	0.945	20.455	-0.273	-0.273	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.026	-0.031	21.293	0.030	0.030	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.052	-0.021	19.843	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.019	0.010	21.330	0.042	0.042	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.778	0.866	21.860	-0.236	-0.236	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.005	0.027	24.048	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.029	-0.018	21.790	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.878	0.939	25.877	-0.145	-0.145	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.040	-0.007	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.006	0.007	24.109	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.883	-0.937	26.615	0.169	0.169	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.021	-0.019	23.124	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.091	-0.041	24.614	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.876	0.961	24.163	-0.160	-0.160	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.022	0.012	21.983	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.009	-0.012	15.283	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.029	0.000	16.319	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.066	0.012	16.344	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.036	0.016	11.878	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.028	0.011	11.796	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.027	0.014	11.383	0.050	0.050	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.809	-0.897	12.359	0.019	0.019	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.903	0.949	8.361	0.266	0.266	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.001	0.008	7.595	-0.105	-0.105	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.839	0.909	8.463	0.217	0.217	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.718	0.851	8.352	0.456	0.456	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.000	-0.007	4.331	-1.349	-1.241	-0.001	-0.019	-0.088	0.000
241	A	241	ASP	-1	-0.862	-0.912	5.667	2.562	2.562	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.035	-0.019	6.413	0.138	0.138	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.911	0.941	9.897	-0.974	-0.974	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.068	-0.039	13.577	0.033	0.033	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.056	-0.035	15.005	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.801	-0.912	17.231	0.462	0.462	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.019	0.015	17.149	0.055	0.055	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.013	0.005	16.514	0.026	0.026	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.012	0.002	14.251	0.059	0.059	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.727	-0.839	12.813	0.733	0.733	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.011	-0.016	11.724	0.043	0.043	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.045	-0.022	11.761	0.053	0.053	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.037	0.024	9.181	0.293	0.293	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.042	-0.033	7.625	0.177	0.177	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.001	-0.015	7.330	-0.101	-0.101	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.035	0.009	6.837	-0.108	-0.108	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.010	0.012	2.396	-0.272	0.598	0.518	-0.220	-1.169	-0.001
258	A	258	GLU	-1	-0.754	-0.853	3.241	-2.196	-1.397	0.062	-0.421	-0.440	-0.004
259	A	259	LEU	0	-0.059	-0.063	5.997	-0.241	-0.241	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.043	0.029	6.519	-0.094	-0.094	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.089	-0.052	7.351	-0.078	-0.078	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.020	-0.006	9.934	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	MET	0	-0.040	-0.024	11.323	-0.243	-0.243	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.029	0.019	14.076	0.114	0.114	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.015	0.005	17.006	-0.068	-0.068	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.019	-0.002	19.890	0.023	0.023	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.752	-0.876	23.360	0.260	0.260	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.068	-0.052	26.336	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.049	-0.021	28.421	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.902	-0.946	28.147	0.259	0.259	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.086	-0.023	25.870	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.064	-0.047	30.286	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.028	-0.028	33.758	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.008	-0.019	30.798	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.026	0.022	25.391	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.863	0.941	28.776	-0.229	-0.229	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.038	0.020	24.454	0.017	0.017	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.814	0.884	27.210	-0.294	-0.294	0.000	0.000	0.000	0.000
279	A	279	MET	0	0.002	0.010	25.892	0.032	0.032	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.002	0.003	27.923	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.944	-0.970	29.702	0.206	0.206	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.913	-0.985	32.214	0.233	0.233	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.056	-0.020	32.411	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.809	-0.871	30.956	0.272	0.272	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.860	0.910	30.548	-0.247	-0.247	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.011	24.760	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.011	0.021	27.282	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.016	-0.023	20.795	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.031	0.007	18.372	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.861	-0.929	20.005	0.616	0.616	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.031	0.022	22.094	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.104	-0.059	20.454	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.894	-0.940	25.295	0.279	0.279	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.005	0.004	23.124	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.055	-0.037	26.834	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.019	-0.019	25.296	0.008	0.008	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.904	0.954	23.602	-0.370	-0.370	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.039	0.018	28.366	0.018	0.018	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.919	-0.957	25.639	0.310	0.310	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.010	0.019	22.938	0.033	0.033	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.040	0.017	22.018	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.022	-0.009	23.183	0.048	0.048	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.019	0.011	20.884	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.013	0.011	25.054	0.006	0.006	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.676	-0.811	28.594	0.260	0.260	0.000	0.000	0.000	0.000
306	A	306	HIS	1	0.757	0.858	30.976	-0.219	-0.219	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.035	-0.015	34.075	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.957	0.978	31.124	-0.265	-0.265	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.035	0.019	27.995	0.006	0.006	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.044	-0.022	25.802	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.037	0.020	21.397	0.025	0.025	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.027	0.024	20.873	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.009	-0.022	19.915	0.078	0.078	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.038	0.018	16.383	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.044	-0.022	14.983	0.164	0.164	0.000	0.000	0.000	0.000
316	A	316	MET	0	0.014	0.003	15.774	0.117	0.117	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.050	0.036	18.384	-0.080	-0.080	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.022	0.005	20.880	0.010	0.010	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.979	-0.993	24.137	0.369	0.369	0.000	0.000	0.000	0.000
320	A	320	HIS	0	-0.058	-0.031	26.110	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.015	-0.014	24.888	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.032	0.021	23.000	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.023	-0.014	21.722	-0.036	-0.036	0.000	0.000	0.000	0.000
324	A	324	SER	0	0.024	0.008	23.981	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.914	-0.962	26.621	0.267	0.267	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.069	-0.040	28.885	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.059	-0.016	25.364	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.962	0.984	28.442	-0.185	-0.185	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.862	-0.934	27.897	0.188	0.188	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.026	0.020	21.395	0.018	0.018	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.001	-0.018	23.888	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.019	-0.007	18.229	0.035	0.035	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.784	-0.896	18.609	0.554	0.554	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.014	0.002	16.288	0.080	0.080	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.006	0.001	16.782	-0.080	-0.080	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.004	0.005	16.234	0.067	0.067	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.035	-0.006	16.751	-0.068	-0.068	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.833	-0.932	17.455	0.329	0.329	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.029	0.016	14.608	0.017	0.017	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.049	-0.019	17.173	0.011	0.011	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.042	-0.018	20.377	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.002	-0.012	15.753	0.005	0.005	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.016	0.010	16.908	0.044	0.044	0.000	0.000	0.000	0.000
344	A	344	GLY	0	-0.035	-0.016	16.616	-0.053	-0.053	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.839	0.920	18.020	-0.378	-0.378	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.059	0.049	15.318	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	347	ARG	1	1.018	1.010	14.816	-0.582	-0.582	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.087	-0.041	17.604	-0.051	-0.051	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.036	-0.037	20.390	-0.061	-0.061	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.029	-0.005	19.332	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.021	-0.014	16.918	0.036	0.036	0.000	0.000	0.000	0.000
352	A	352	HIS	0	-0.040	-0.029	8.027	-0.293	-0.293	0.000	0.000	0.000	0.000
353	A	353	THR	0	0.004	-0.005	11.691	0.080	0.080	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.854	-0.928	7.379	4.330	4.330	0.000	0.000	0.000	0.000
355	A	355	SER	0	0.000	-0.018	8.882	0.203	0.203	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.062	0.027	11.466	-0.039	-0.039	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.024	-0.003	5.804	-0.122	-0.122	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.888	0.932	3.149	-11.243	-10.679	1.182	-0.542	-1.204	0.006
359	A	359	PHE	0	-0.004	-0.004	9.002	-0.279	-0.279	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.897	-0.943	12.337	0.545	0.545	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.800	0.909	8.096	-0.682	-0.682	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.001	0.017	10.955	-0.178	-0.178	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.007	0.007	10.689	0.108	0.108	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.772	-0.895	12.324	0.080	0.080	0.000	0.000	0.000	0.000
365	A	365	SER	0	0.028	0.013	14.223	0.020	0.020	0.000	0.000	0.000	0.000
366	A	366	GLN	0	-0.099	-0.059	17.067	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.017	0.016	10.608	-0.045	-0.045	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.046	0.016	15.381	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.948	0.966	16.746	-0.174	-0.174	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.956	0.991	13.111	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.040	0.011	12.934	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	372	MET	0	0.037	0.032	14.240	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.842	-0.905	17.523	0.154	0.154	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.817	0.892	11.994	-0.085	-0.085	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.045	0.006	14.732	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	376	THR	0	0.000	-0.017	15.833	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.934	0.972	18.137	-0.098	-0.098	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.002	0.009	13.110	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.051	0.024	17.469	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.044	-0.017	19.585	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.929	-0.963	19.743	0.078	0.078	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.099	-0.051	17.438	-0.016	-0.016	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.030	-0.019	20.910	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.031	-0.003	23.519	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.076	0.038	24.857	0.020	0.020	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.979	-1.015	27.352	0.122	0.122	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.009	0.009	24.825	0.015	0.015	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.072	0.049	26.729	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	389	PRO	0	-0.013	-0.016	26.960	0.005	0.005	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.051	-0.021	21.910	0.014	0.014	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.024	-0.005	25.590	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.846	-0.941	23.490	0.228	0.228	0.000	0.000	0.000	0.000
393	A	393	GLN	0	-0.049	-0.005	25.570	-0.032	-0.032	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.035	-0.007	25.010	0.026	0.026	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.056	-0.029	26.841	-0.026	-0.026	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.862	-0.953	27.580	0.136	0.136	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.061	-0.031	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	HIS	0	0.019	0.022	26.601	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.026	0.031	22.907	0.022	0.022	0.000	0.000	0.000	0.000
400	A	400	PRO	0	-0.001	0.020	19.892	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.815	0.886	22.823	-0.134	-0.134	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.027	0.026	20.585	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.036	-0.016	23.950	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	404	PRO	0	-0.010	-0.006	26.105	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.006	0.010	22.872	0.004	0.004	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.015	0.004	27.253	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.001	0.010	25.543	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.850	0.909	28.884	0.107	0.107	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.058	0.022	30.872	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.893	-0.933	31.950	-0.130	-0.130	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.887	0.923	30.210	0.117	0.117	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.046	0.035	26.436	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.008	-0.009	29.154	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	414	GLN	0	-0.122	-0.053	31.855	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	MET	0	-0.034	-0.018	26.204	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.021	0.015	24.798	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	417	GLY	0	-0.047	-0.009	28.270	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	418	MET	0	-0.041	-0.037	29.437	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.021	0.004	30.746	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.035	0.019	25.601	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	421	ASP	-1	-0.895	-0.951	29.872	-0.200	-0.200	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.008	-0.004	29.361	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.011	-0.006	29.075	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.837	-0.906	25.412	-0.343	-0.343	0.000	0.000	0.000	0.000
425	A	425	ILE	0	-0.001	-0.009	24.856	-0.020	-0.020	0.000	0.000	0.000	0.000
426	A	426	VAL	0	-0.014	-0.012	24.256	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.884	0.936	21.896	0.358	0.358	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.002	-0.002	20.089	-0.020	-0.020	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.024	0.004	19.457	-0.024	-0.024	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.014	-0.022	19.745	0.021	0.021	0.000	0.000	0.000	0.000
431	A	431	ALA	0	-0.005	0.022	17.748	0.012	0.012	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.023	0.003	14.177	-0.039	-0.039	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.922	-0.971	14.572	-0.206	-0.206	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.046	-0.011	18.067	0.050	0.050	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.060	-0.033	20.585	0.002	0.002	0.000	0.000	0.000	0.000
436	A	436	VAL	0	0.011	0.016	23.889	0.014	0.014	0.000	0.000	0.000	0.000
437	A	437	VAL	0	0.003	0.004	26.355	0.003	0.003	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.018	-0.011	30.096	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	ASP	-1	-0.935	-0.971	33.010	-0.065	-0.065	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.012	0.006	34.961	0.003	0.003	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.979	-1.006	36.530	-0.118	-0.118	0.000	0.000	0.000	0.000
442	A	442	GLY	0	0.008	0.013	34.627	0.002	0.002	0.000	0.000	0.000	0.000
443	A	443	GLN	0	-0.057	-0.033	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	TRP	0	-0.019	-0.001	28.919	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	SER	0	0.028	0.002	29.499	0.004	0.004	0.000	0.000	0.000	0.000
446	A	446	VAL	0	0.005	-0.011	22.952	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	447	GLY	0	-0.022	0.001	24.129	0.015	0.015	0.000	0.000	0.000	0.000
448	A	448	VAL	0	0.030	0.002	18.454	-0.030	-0.030	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.010	0.025	16.261	0.038	0.038	0.000	0.000	0.000	0.000
450	A	450	SER	0	-0.005	-0.041	16.578	-0.016	-0.016	0.000	0.000	0.000	0.000
451	A	451	HIS	0	-0.005	-0.009	11.717	0.088	0.088	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.806	0.911	12.422	0.429	0.429	0.000	0.000	0.000	0.000
453	A	453	PHE	0	-0.005	-0.010	13.523	0.041	0.041	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.862	-0.927	14.098	-0.274	-0.274	0.000	0.000	0.000	0.000
455	A	455	ILE	0	-0.018	0.010	16.209	-0.020	-0.020	0.000	0.000	0.000	0.000
456	A	456	SER	0	-0.030	-0.030	18.829	0.042	0.042	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.052	-0.021	22.462	0.010	0.010	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.737	-0.887	23.542	-0.146	-0.146	0.000	0.000	0.000	0.000
459	A	459	VAL	0	-0.010	-0.019	23.355	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	460	ASP	-1	-0.705	-0.856	19.571	-0.183	-0.183	0.000	0.000	0.000	0.000
461	A	461	LEU	0	0.008	0.009	19.841	-0.040	-0.040	0.000	0.000	0.000	0.000
462	A	462	ILE	0	-0.040	-0.031	21.696	-0.027	-0.027	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.883	-0.940	16.655	-0.540	-0.540	0.000	0.000	0.000	0.000
464	A	464	GLU	-1	-0.784	-0.905	15.267	-0.602	-0.602	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.038	-0.013	18.522	-0.038	-0.038	0.000	0.000	0.000	0.000
466	A	466	ALA	0	-0.043	-0.019	21.015	-0.016	-0.016	0.000	0.000	0.000	0.000
467	A	467	ARG	1	0.806	0.895	11.962	0.848	0.848	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.027	-0.012	14.904	-0.053	-0.053	0.000	0.000	0.000	0.000
469	A	469	TYR	0	-0.040	-0.007	18.282	0.004	0.004	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.031	-0.005	19.865	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	471	TYR	0	0.007	-0.013	18.655	0.052	0.052	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.034	-0.024	20.448	0.069	0.069	0.000	0.000	0.000	0.000
473	A	473	ARG	1	0.864	0.953	23.486	0.403	0.403	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.023	0.005	23.550	0.031	0.031	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.021	-0.002	26.717	0.005	0.005	0.000	0.000	0.000	0.000
476	A	476	VAL	0	0.031	0.021	29.131	-0.005	-0.005	0.000	0.000	0.000	0.000
477	A	477	ARG	1	0.915	0.960	31.418	0.168	0.168	0.000	0.000	0.000	0.000
478	A	478	TYR	0	0.034	0.011	33.546	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.021	-0.008	34.413	0.006	0.006	0.000	0.000	0.000	0.000
480	A	480	GLN	0	0.014	0.014	37.110	0.005	0.005	0.000	0.000	0.000	0.000
481	A	481	ALA	0	0.031	-0.003	40.505	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	ARG	1	0.926	0.973	42.829	0.077	0.077	0.000	0.000	0.000	0.000
483	A	483	LEU	0	0.023	0.006	43.065	0.003	0.003	0.000	0.000	0.000	0.000
484	A	484	ALA	0	0.024	0.017	47.128	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	PRO	0	-0.003	-0.008	49.496	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	486	ASN	0	-0.046	-0.020	47.200	0.004	0.004	0.000	0.000	0.000	0.000
487	A	487	ASN	0	0.041	0.006	50.317	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	LYS	1	0.947	0.991	44.616	0.049	0.049	0.000	0.000	0.000	0.000
489	A	489	PRO	0	0.012	-0.009	51.340	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLU	-1	-0.903	-0.961	54.094	-0.030	-0.030	0.000	0.000	0.000	0.000
491	A	491	ALA	0	-0.015	0.011	56.170	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	ARG	1	0.934	0.964	49.071	0.028	0.028	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.011	0.018	52.869	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	494	ALA	0	-0.019	-0.013	47.431	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	LEU	0	0.094	0.036	42.816	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	PRO	0	-0.066	-0.056	43.550	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	LEU	0	0.002	0.003	45.626	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	0.061	0.030	48.820	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.980	1.006	41.162	0.038	0.038	0.000	0.000	0.000	0.000
500	A	500	ARG	1	0.953	0.971	44.075	0.045	0.045	0.000	0.000	0.000	0.000
501	A	501	LEU	0	0.000	0.024	48.710	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	LEU	0	0.048	0.011	48.779	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.006	0.012	46.278	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.020	-0.013	49.280	0.001	0.001	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.813	0.905	52.701	0.014	0.014	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.005	0.007	52.141	0.003	0.003	0.000	0.000	0.000	0.000
507	A	507	TYR	0	-0.119	-0.066	48.512	0.003	0.003	0.000	0.000	0.000	0.000
508	A	508	GLN	0	-0.026	-0.016	43.596	-0.006	-0.006	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.945	-0.980	40.474	-0.027	-0.027	0.000	0.000	0.000	0.000
510	A	510	ALA	0	-0.035	-0.015	40.405	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	ILE	0	0.010	-0.007	35.102	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	512	THR	0	-0.093	-0.063	36.880	0.004	0.004	0.000	0.000	0.000	0.000
513	A	513	PHE	0	0.026	0.011	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	514	SER	0	-0.025	-0.023	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	515	PHE	0	-0.004	0.008	29.969	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	ILE	0	-0.031	-0.024	36.026	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	ASP	-1	-0.807	-0.920	38.448	0.070	0.070	0.000	0.000	0.000	0.000
518	A	518	PRO	0	-0.007	-0.006	38.917	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.090	0.063	42.053	-0.004	-0.004	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.043	-0.027	42.354	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	521	PHE	0	0.000	-0.017	42.907	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.901	-0.958	44.968	0.053	0.053	0.000	0.000	0.000	0.000
523	A	523	LEU	0	-0.109	-0.041	47.626	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	524	PHE	0	-0.038	-0.038	47.470	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	525	ASP	-1	-0.840	-0.895	47.994	0.027	0.027	0.000	0.000	0.000	0.000
526	A	526	PRO	0	0.025	0.018	49.431	0.003	0.003	0.000	0.000	0.000	0.000
527	A	527	GLY	0	-0.045	-0.025	51.528	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	528	THR	0	-0.068	-0.032	47.220	0.001	0.001	0.000	0.000	0.000	0.000
529	A	529	GLN	0	-0.011	-0.004	44.619	0.005	0.005	0.000	0.000	0.000	0.000
530	A	530	PRO	0	0.051	0.031	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	531	LEU	0	-0.004	0.000	37.994	0.003	0.003	0.000	0.000	0.000	0.000
532	A	532	THR	0	-0.016	-0.017	37.192	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.038	-0.011	31.466	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	ALA	0	0.007	0.002	31.727	0.003	0.003	0.000	0.000	0.000	0.000
535	A	535	ASN	0	-0.023	-0.023	26.224	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	536	PRO	0	-0.022	0.003	28.795	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	ILE	0	0.011	0.009	25.439	0.012	0.012	0.000	0.000	0.000	0.000
538	A	538	SER	0	-0.004	-0.014	28.714	0.012	0.012	0.000	0.000	0.000	0.000
539	A	539	ALA	0	0.024	0.001	31.735	-0.005	-0.005	0.000	0.000	0.000	0.000
540	A	540	ASP	-1	-0.905	-0.952	35.048	0.078	0.078	0.000	0.000	0.000	0.000
541	A	541	MET	0	-0.045	-0.026	31.510	-0.010	-0.010	0.000	0.000	0.000	0.000
542	A	542	ALA	0	0.034	0.014	33.696	0.003	0.003	0.000	0.000	0.000	0.000
543	A	543	ALA	0	0.018	0.022	35.848	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	MET	0	-0.038	0.000	35.031	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	ARG	1	0.864	0.937	38.724	-0.013	-0.013	0.000	0.000	0.000	0.000
546	A	546	SER	0	0.012	-0.009	41.396	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	547	SER	0	-0.013	-0.022	44.463	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	548	LEU	0	-0.031	-0.026	42.303	0.003	0.003	0.000	0.000	0.000	0.000
549	A	549	TRP	0	-0.031	-0.021	44.344	0.000	0.000	0.000	0.000	0.000	0.000
550	A	550	PRO	0	0.013	0.022	43.534	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	551	GLY	0	0.071	0.032	41.570	0.001	0.001	0.000	0.000	0.000	0.000
552	A	552	LEU	0	-0.009	-0.010	42.196	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	553	VAL	0	0.012	0.005	44.638	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	554	LYS	1	0.945	0.979	41.480	-0.040	-0.040	0.000	0.000	0.000	0.000
555	A	555	ALA	0	0.032	0.024	41.466	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	LEU	0	-0.007	-0.005	42.742	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	557	GLN	0	0.052	0.008	45.060	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	558	HIS	0	0.004	0.012	38.596	0.004	0.004	0.000	0.000	0.000	0.000
559	A	559	ASN	0	-0.039	-0.044	42.686	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	560	LEU	0	0.005	0.010	45.069	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	ASN	0	-0.075	-0.032	45.071	0.002	0.002	0.000	0.000	0.000	0.000
562	A	562	ARG	1	0.864	0.921	39.507	-0.023	-0.023	0.000	0.000	0.000	0.000
563	A	563	GLN	0	-0.031	-0.011	45.471	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	564	GLN	0	0.029	0.044	45.317	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	565	SER	0	0.011	-0.011	49.338	0.002	0.002	0.000	0.000	0.000	0.000
566	A	566	ARG	1	0.855	0.938	52.138	0.010	0.010	0.000	0.000	0.000	0.000
567	A	567	VAL	0	0.013	0.018	47.088	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.850	0.920	49.106	0.010	0.010	0.000	0.000	0.000	0.000
569	A	569	LEU	0	0.010	0.004	43.825	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	570	PHE	0	0.018	-0.003	44.670	0.001	0.001	0.000	0.000	0.000	0.000
571	A	571	GLU	-1	-0.744	-0.825	39.575	0.002	0.002	0.000	0.000	0.000	0.000
572	A	572	SER	0	-0.050	-0.031	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	GLY	0	0.034	0.002	40.494	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	LEU	0	0.006	0.007	37.976	0.000	0.000	0.000	0.000	0.000	0.000
575	A	575	ARG	1	0.876	0.970	41.018	-0.009	-0.009	0.000	0.000	0.000	0.000
576	A	576	PHE	0	-0.004	-0.037	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	577	VAL	0	0.005	-0.003	42.277	0.003	0.003	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.055	0.032	45.522	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	579	GLN	0	-0.016	-0.012	42.636	0.005	0.005	0.000	0.000	0.000	0.000
580	A	580	LEU	0	0.029	-0.005	37.394	-0.004	-0.004	0.000	0.000	0.000	0.000
581	A	581	GLU	-1	-0.950	-0.965	41.395	0.036	0.036	0.000	0.000	0.000	0.000
582	A	582	GLY	0	0.002	-0.001	44.491	0.000	0.000	0.000	0.000	0.000	0.000
583	A	583	LEU	0	-0.080	-0.015	39.410	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	584	LYS	1	0.894	0.955	43.795	-0.019	-0.019	0.000	0.000	0.000	0.000
585	A	585	GLN	0	0.019	0.002	37.960	0.000	0.000	0.000	0.000	0.000	0.000
586	A	586	GLU	-1	-0.863	-0.930	42.480	0.006	0.006	0.000	0.000	0.000	0.000
587	A	587	ALA	0	-0.004	0.001	43.395	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	MET	0	-0.007	0.004	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	589	LEU	0	-0.016	-0.016	45.080	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	590	ALA	0	0.014	0.005	46.458	0.002	0.002	0.000	0.000	0.000	0.000
591	A	591	GLY	0	0.015	-0.002	47.393	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	592	ALA	0	-0.006	-0.002	48.373	0.002	0.002	0.000	0.000	0.000	0.000
593	A	593	ILE	0	-0.039	-0.005	50.023	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	594	CYS	0	0.037	0.029	51.857	0.002	0.002	0.000	0.000	0.000	0.000
595	A	595	GLY	0	0.107	0.063	53.930	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	596	LYS	1	0.850	0.923	55.995	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	597	ARG	1	0.931	0.962	57.340	0.002	0.002	0.000	0.000	0.000	0.000
598	A	598	LEU	0	-0.042	-0.028	58.316	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	599	PRO	0	-0.025	-0.022	55.146	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	GLU	-1	-0.918	-0.957	56.808	-0.006	-0.006	0.000	0.000	0.000	0.000
601	A	601	GLY	0	0.019	0.002	58.383	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	602	TRP	0	-0.028	-0.021	61.114	0.002	0.002	0.000	0.000	0.000	0.000
603	A	603	ALA	0	-0.003	0.003	64.211	0.001	0.001	0.000	0.000	0.000	0.000
604	A	604	ASN	0	-0.046	-0.018	60.098	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	GLY	0	0.036	0.032	64.093	0.001	0.001	0.000	0.000	0.000	0.000
606	A	606	ARG	1	0.972	0.971	63.127	0.005	0.005	0.000	0.000	0.000	0.000
607	A	607	ASP	-1	-0.882	-0.946	63.601	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	608	GLY	0	-0.057	-0.029	60.699	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	609	VAL	0	-0.033	-0.013	56.583	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	610	ASP	-1	-0.851	-0.950	59.859	0.002	0.002	0.000	0.000	0.000	0.000
611	A	611	PHE	0	0.016	-0.001	60.431	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	612	PHE	0	-0.019	-0.019	60.891	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	ASP	-1	-0.783	-0.864	59.535	-0.004	-0.004	0.000	0.000	0.000	0.000
614	A	614	ALA	0	0.020	0.015	56.627	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.907	0.962	57.733	0.000	0.000	0.000	0.000	0.000	0.000
616	A	616	ALA	0	0.053	0.035	60.175	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	617	ASP	-1	-0.797	-0.887	54.859	-0.011	-0.011	0.000	0.000	0.000	0.000
618	A	618	VAL	0	-0.004	0.002	55.384	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	619	GLU	-1	-0.922	-0.974	56.950	-0.007	-0.007	0.000	0.000	0.000	0.000
620	A	620	ALA	0	-0.019	-0.010	57.110	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	621	VAL	0	-0.037	-0.023	52.780	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	622	LEU	0	0.009	-0.009	55.463	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	623	ALA	0	-0.027	-0.008	57.877	0.000	0.000	0.000	0.000	0.000	0.000
624	A	624	SER	0	-0.051	-0.027	54.914	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	625	ALA	0	-0.021	0.006	55.978	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	626	GLY	0	0.034	0.019	57.941	0.000	0.000	0.000	0.000	0.000	0.000
627	A	627	ALA	0	-0.038	-0.027	60.121	0.000	0.000	0.000	0.000	0.000	0.000
628	A	628	LEU	0	0.043	0.019	61.321	0.001	0.001	0.000	0.000	0.000	0.000
629	A	629	GLY	0	-0.025	-0.008	62.790	0.001	0.001	0.000	0.000	0.000	0.000
630	A	630	ASP	-1	-0.804	-0.899	62.191	-0.009	-0.009	0.000	0.000	0.000	0.000
631	A	631	PHE	0	-0.042	-0.015	57.600	0.001	0.001	0.000	0.000	0.000	0.000
632	A	632	SER	0	-0.021	0.001	62.744	0.000	0.000	0.000	0.000	0.000	0.000
633	A	633	PHE	0	-0.016	-0.017	59.858	0.001	0.001	0.000	0.000	0.000	0.000
634	A	634	VAL	0	0.026	0.010	63.709	0.000	0.000	0.000	0.000	0.000	0.000
635	A	635	PRO	0	-0.008	-0.010	64.122	0.001	0.001	0.000	0.000	0.000	0.000
636	A	636	GLY	0	0.018	0.007	62.500	0.000	0.000	0.000	0.000	0.000	0.000
637	A	637	GLU	-1	-0.924	-0.969	61.392	0.017	0.017	0.000	0.000	0.000	0.000
638	A	638	HIS	0	0.007	0.003	52.443	0.000	0.000	0.000	0.000	0.000	0.000
639	A	639	PRO	0	0.011	0.016	54.072	0.000	0.000	0.000	0.000	0.000	0.000
640	A	640	ALA	0	0.030	0.021	52.342	0.001	0.001	0.000	0.000	0.000	0.000
641	A	641	LEU	0	-0.053	-0.022	54.248	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	642	HIS	0	0.051	0.019	57.159	0.001	0.001	0.000	0.000	0.000	0.000
643	A	643	PRO	0	0.025	0.025	60.587	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	644	GLY	0	-0.006	0.016	63.213	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	645	GLN	0	-0.070	-0.043	62.157	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	646	THR	0	0.020	-0.017	59.250	0.000	0.000	0.000	0.000	0.000	0.000
647	A	647	ALA	0	-0.038	-0.016	60.548	0.000	0.000	0.000	0.000	0.000	0.000
648	A	648	ARG	1	0.868	0.924	58.936	-0.010	-0.010	0.000	0.000	0.000	0.000
649	A	649	ILE	0	-0.025	-0.016	56.884	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	650	GLU	-1	-0.805	-0.907	58.864	0.007	0.007	0.000	0.000	0.000	0.000
651	A	651	ARG	1	0.827	0.900	57.445	0.008	0.008	0.000	0.000	0.000	0.000
652	A	652	GLU	-1	-0.940	-0.980	60.973	-0.004	-0.004	0.000	0.000	0.000	0.000
653	A	653	GLY	0	-0.010	0.004	63.318	0.001	0.001	0.000	0.000	0.000	0.000
654	A	654	ARG	1	0.853	0.937	57.763	0.004	0.004	0.000	0.000	0.000	0.000
655	A	655	LEU	0	-0.028	-0.015	54.950	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	656	VAL	0	-0.024	-0.002	54.953	0.000	0.000	0.000	0.000	0.000	0.000
657	A	657	GLY	0	0.006	-0.013	53.649	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	TYR	0	0.017	0.021	54.392	0.001	0.001	0.000	0.000	0.000	0.000
659	A	659	LEU	0	0.003	0.004	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	660	GLY	0	0.058	0.022	56.689	0.000	0.000	0.000	0.000	0.000	0.000
661	A	661	ALA	0	-0.010	0.017	56.644	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	662	LEU	0	0.010	-0.002	51.832	0.001	0.001	0.000	0.000	0.000	0.000
663	A	663	HIS	0	0.010	0.010	55.558	0.000	0.000	0.000	0.000	0.000	0.000
664	A	664	PRO	0	0.019	-0.010	56.336	0.001	0.001	0.000	0.000	0.000	0.000
665	A	665	GLU	-1	-0.931	-0.969	57.523	0.029	0.029	0.000	0.000	0.000	0.000
666	A	666	LEU	0	-0.036	-0.021	51.140	0.002	0.002	0.000	0.000	0.000	0.000
667	A	667	ALA	0	-0.001	0.005	52.583	0.002	0.002	0.000	0.000	0.000	0.000
668	A	668	LYS	1	0.974	0.985	53.373	-0.028	-0.028	0.000	0.000	0.000	0.000
669	A	669	LYS	1	0.917	0.955	51.261	-0.038	-0.038	0.000	0.000	0.000	0.000
670	A	670	LEU	0	-0.074	-0.024	47.232	0.003	0.003	0.000	0.000	0.000	0.000
671	A	671	ASP	-1	-0.959	-0.964	49.406	0.031	0.031	0.000	0.000	0.000	0.000
672	A	672	LEU	0	-0.007	-0.002	49.286	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	673	GLU	-1	-0.930	-0.967	53.049	0.023	0.023	0.000	0.000	0.000	0.000
674	A	674	GLN	0	-0.090	-0.053	53.885	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	675	PRO	0	-0.014	0.000	55.820	0.001	0.001	0.000	0.000	0.000	0.000
676	A	676	VAL	0	0.015	0.006	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	677	PHE	0	-0.035	-0.007	54.681	0.001	0.001	0.000	0.000	0.000	0.000
678	A	678	LEU	0	0.004	0.007	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	679	PHE	0	0.048	0.002	51.349	0.000	0.000	0.000	0.000	0.000	0.000
680	A	680	GLU	-1	-0.835	-0.894	47.176	0.012	0.012	0.000	0.000	0.000	0.000
681	A	681	LEU	0	-0.021	-0.015	50.252	0.000	0.000	0.000	0.000	0.000	0.000
682	A	682	LEU	0	0.062	0.017	48.675	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	683	LEU	0	-0.007	-0.014	45.754	-0.002	-0.002	0.000	0.000	0.000	0.000
684	A	684	ALA	0	-0.023	-0.012	49.295	-0.002	-0.002	0.000	0.000	0.000	0.000
685	A	685	GLU	-1	-0.816	-0.906	50.707	-0.003	-0.003	0.000	0.000	0.000	0.000
686	A	686	VAL	0	-0.030	-0.008	52.341	0.000	0.000	0.000	0.000	0.000	0.000
687	A	687	VAL	0	-0.080	-0.027	49.626	-0.002	-0.002	0.000	0.000	0.000	0.000
688	A	688	ASP	-1	-0.879	-0.924	52.895	-0.018	-0.018	0.000	0.000	0.000	0.000
689	A	689	GLY	0	0.064	0.019	56.055	0.002	0.002	0.000	0.000	0.000	0.000
690	A	690	HIS	1	0.767	0.873	58.980	0.013	0.013	0.000	0.000	0.000	0.000
691	A	691	LEU	0	0.000	0.012	60.744	0.000	0.000	0.000	0.000	0.000	0.000
692	A	692	PRO	0	0.008	0.000	62.558	0.001	0.001	0.000	0.000	0.000	0.000
693	A	693	LYS	1	0.958	0.989	65.805	0.015	0.015	0.000	0.000	0.000	0.000
694	A	694	PHE	0	-0.003	-0.004	69.168	0.001	0.001	0.000	0.000	0.000	0.000
695	A	695	ARG	1	0.964	0.982	71.803	0.012	0.012	0.000	0.000	0.000	0.000
696	A	696	GLU	-1	-0.931	-0.978	74.982	-0.017	-0.017	0.000	0.000	0.000	0.000
697	A	697	LEU	0	0.005	0.014	75.547	0.001	0.001	0.000	0.000	0.000	0.000
698	A	698	SER	0	-0.003	-0.006	79.257	0.000	0.000	0.000	0.000	0.000	0.000
699	A	699	ARG	1	0.901	0.949	82.638	0.014	0.014	0.000	0.000	0.000	0.000
700	A	700	PHE	0	-0.033	-0.013	85.232	0.000	0.000	0.000	0.000	0.000	0.000
701	A	701	PRO	0	0.023	0.002	84.884	0.000	0.000	0.000	0.000	0.000	0.000
702	A	702	GLU	-1	-0.944	-0.962	80.091	-0.011	-0.011	0.000	0.000	0.000	0.000
703	A	703	VAL	0	-0.042	-0.026	84.483	0.000	0.000	0.000	0.000	0.000	0.000
704	A	704	ARG	1	0.888	0.940	78.645	0.007	0.007	0.000	0.000	0.000	0.000
705	A	705	ARG	1	0.847	0.935	84.664	0.006	0.006	0.000	0.000	0.000	0.000
706	A	706	ASP	-1	-0.816	-0.900	83.170	-0.006	-0.006	0.000	0.000	0.000	0.000
707	A	707	LEU	0	-0.016	-0.014	83.637	0.000	0.000	0.000	0.000	0.000	0.000
708	A	708	ALA	0	-0.013	0.003	83.244	0.000	0.000	0.000	0.000	0.000	0.000
709	A	709	LEU	0	0.023	-0.006	82.002	0.000	0.000	0.000	0.000	0.000	0.000
710	A	710	LEU	0	-0.028	-0.010	82.615	0.000	0.000	0.000	0.000	0.000	0.000
711	A	711	VAL	0	0.004	-0.002	79.996	0.000	0.000	0.000	0.000	0.000	0.000
712	A	712	ASP	-1	-0.836	-0.929	79.469	0.007	0.007	0.000	0.000	0.000	0.000
713	A	713	GLN	0	-0.014	-0.031	75.622	-0.001	-0.001	0.000	0.000	0.000	0.000
714	A	714	ASP	-1	-0.893	-0.934	75.020	0.009	0.009	0.000	0.000	0.000	0.000
715	A	715	VAL	0	-0.056	-0.006	74.765	0.000	0.000	0.000	0.000	0.000	0.000
716	A	716	PRO	0	0.042	0.009	71.582	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	717	ALA	0	0.023	-0.005	72.619	-0.001	-0.001	0.000	0.000	0.000	0.000
718	A	718	GLN	0	-0.003	-0.007	69.798	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	719	ASP	-1	-0.833	-0.897	72.757	0.003	0.003	0.000	0.000	0.000	0.000
720	A	720	ILE	0	-0.010	-0.007	75.300	0.000	0.000	0.000	0.000	0.000	0.000
721	A	721	LEU	0	-0.026	-0.019	73.139	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	722	THR	0	-0.025	-0.028	73.880	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	723	GLN	0	-0.009	-0.020	76.176	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	724	ILE	0	0.024	0.027	79.403	0.000	0.000	0.000	0.000	0.000	0.000
725	A	725	ARG	1	0.935	0.962	73.870	0.005	0.005	0.000	0.000	0.000	0.000
726	A	726	ALA	0	-0.058	-0.016	79.235	0.000	0.000	0.000	0.000	0.000	0.000
727	A	727	ALA	0	-0.004	0.002	80.994	0.000	0.000	0.000	0.000	0.000	0.000
728	A	728	ALA	0	-0.024	-0.011	81.755	0.000	0.000	0.000	0.000	0.000	0.000
729	A	729	GLY	0	0.055	0.036	83.850	0.000	0.000	0.000	0.000	0.000	0.000
730	A	730	GLU	-1	-0.936	-0.982	82.333	-0.006	-0.006	0.000	0.000	0.000	0.000
731	A	731	TRP	0	-0.017	-0.025	82.158	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	732	LEU	0	-0.037	-0.004	78.396	0.000	0.000	0.000	0.000	0.000	0.000
733	A	733	THR	0	-0.042	-0.028	78.203	0.000	0.000	0.000	0.000	0.000	0.000
734	A	734	ASP	-1	-0.914	-0.968	74.528	-0.010	-0.010	0.000	0.000	0.000	0.000
735	A	735	LEU	0	-0.011	0.003	75.747	0.001	0.001	0.000	0.000	0.000	0.000
736	A	736	ARG	1	0.931	0.974	71.166	0.010	0.010	0.000	0.000	0.000	0.000
737	A	737	LEU	0	0.011	0.009	72.986	0.000	0.000	0.000	0.000	0.000	0.000
738	A	738	PHE	0	-0.048	-0.039	73.941	0.000	0.000	0.000	0.000	0.000	0.000
739	A	739	ASP	-1	-0.925	-0.964	76.053	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	740	VAL	0	0.004	0.015	73.389	0.000	0.000	0.000	0.000	0.000	0.000
741	A	741	TYR	0	-0.012	0.006	76.704	0.000	0.000	0.000	0.000	0.000	0.000
742	A	742	HIS	0	0.062	0.021	77.117	0.000	0.000	0.000	0.000	0.000	0.000
743	A	743	GLY	0	0.039	0.014	78.807	0.000	0.000	0.000	0.000	0.000	0.000
744	A	744	LYS	1	0.954	0.976	81.447	-0.004	-0.004	0.000	0.000	0.000	0.000
745	A	745	GLY	0	-0.062	-0.037	84.860	0.000	0.000	0.000	0.000	0.000	0.000
746	A	746	ILE	0	-0.058	-0.025	82.280	0.000	0.000	0.000	0.000	0.000	0.000
747	A	747	ASP	-1	-0.851	-0.934	85.529	0.006	0.006	0.000	0.000	0.000	0.000
748	A	748	PRO	0	0.016	-0.002	82.529	0.000	0.000	0.000	0.000	0.000	0.000
749	A	749	HIS	0	0.018	0.031	81.028	0.000	0.000	0.000	0.000	0.000	0.000
750	A	750	ARG	1	0.832	0.925	81.762	-0.004	-0.004	0.000	0.000	0.000	0.000
751	A	751	LYS	1	0.902	0.958	74.956	-0.004	-0.004	0.000	0.000	0.000	0.000
752	A	752	SER	0	-0.080	-0.043	80.592	0.000	0.000	0.000	0.000	0.000	0.000
753	A	753	LEU	0	-0.013	-0.009	76.551	0.000	0.000	0.000	0.000	0.000	0.000
754	A	754	ALA	0	0.008	0.012	79.245	0.000	0.000	0.000	0.000	0.000	0.000
755	A	755	VAL	0	0.008	0.002	78.053	0.000	0.000	0.000	0.000	0.000	0.000
756	A	756	GLY	0	-0.004	0.000	79.027	0.000	0.000	0.000	0.000	0.000	0.000
757	A	757	LEU	0	-0.027	-0.018	79.417	0.000	0.000	0.000	0.000	0.000	0.000
758	A	758	THR	0	0.013	0.000	79.586	0.000	0.000	0.000	0.000	0.000	0.000
759	A	759	TRP	0	0.006	0.006	81.244	0.000	0.000	0.000	0.000	0.000	0.000
760	A	760	GLN	0	0.016	-0.003	81.069	0.000	0.000	0.000	0.000	0.000	0.000
761	A	761	HIS	0	0.055	0.051	83.649	0.000	0.000	0.000	0.000	0.000	0.000
762	A	762	PRO	0	0.013	0.007	83.041	-0.001	-0.001	0.000	0.000	0.000	0.000
763	A	763	SER	0	-0.053	-0.038	84.792	0.000	0.000	0.000	0.000	0.000	0.000
764	A	764	ARG	1	0.794	0.895	88.278	0.008	0.008	0.000	0.000	0.000	0.000
765	A	765	THR	0	0.027	0.009	89.023	0.000	0.000	0.000	0.000	0.000	0.000
766	A	766	LEU	0	-0.030	-0.001	86.768	0.000	0.000	0.000	0.000	0.000	0.000
767	A	767	ASN	0	-0.010	-0.003	91.180	0.000	0.000	0.000	0.000	0.000	0.000
768	A	768	ASP	-1	-0.814	-0.941	93.232	-0.006	-0.006	0.000	0.000	0.000	0.000
769	A	769	ASP	-1	-0.944	-0.961	94.342	-0.005	-0.005	0.000	0.000	0.000	0.000
770	A	770	GLU	-1	-0.761	-0.877	91.900	-0.006	-0.006	0.000	0.000	0.000	0.000
771	A	771	VAL	0	0.021	0.020	88.978	0.000	0.000	0.000	0.000	0.000	0.000
772	A	772	ASN	0	0.014	-0.004	90.402	0.000	0.000	0.000	0.000	0.000	0.000
773	A	773	SER	0	-0.041	-0.008	92.926	0.001	0.001	0.000	0.000	0.000	0.000
774	A	774	THR	0	0.010	0.004	87.056	0.000	0.000	0.000	0.000	0.000	0.000
775	A	775	THR	0	-0.021	-0.016	88.019	0.000	0.000	0.000	0.000	0.000	0.000
776	A	776	GLN	0	0.006	0.008	88.952	0.000	0.000	0.000	0.000	0.000	0.000
777	A	777	ASN	0	0.018	0.008	88.489	0.000	0.000	0.000	0.000	0.000	0.000
778	A	778	ILE	0	0.003	0.015	84.225	0.000	0.000	0.000	0.000	0.000	0.000
779	A	779	VAL	0	-0.007	-0.015	86.468	0.000	0.000	0.000	0.000	0.000	0.000
780	A	780	THR	0	-0.010	-0.012	88.389	0.000	0.000	0.000	0.000	0.000	0.000
781	A	781	SER	0	0.002	0.017	84.632	0.001	0.001	0.000	0.000	0.000	0.000
782	A	782	LEU	0	-0.016	-0.024	81.965	0.001	0.001	0.000	0.000	0.000	0.000
783	A	783	GLU	-1	-0.980	-0.987	85.490	0.001	0.001	0.000	0.000	0.000	0.000
784	A	784	GLU	-1	-0.943	-0.969	87.799	0.002	0.002	0.000	0.000	0.000	0.000
785	A	785	ARG	1	0.874	0.940	82.151	-0.001	-0.001	0.000	0.000	0.000	0.000
786	A	786	PHE	0	-0.029	-0.025	78.779	0.000	0.000	0.000	0.000	0.000	0.000
787	A	787	ASN	0	-0.035	0.006	83.592	0.000	0.000	0.000	0.000	0.000	0.000
788	A	788	ALA	0	0.006	0.008	84.739	0.000	0.000	0.000	0.000	0.000	0.000
789	A	789	THR	0	0.002	-0.001	86.379	0.000	0.000	0.000	0.000	0.000	0.000
790	A	790	LEU	0	0.032	0.027	87.273	0.000	0.000	0.000	0.000	0.000	0.000
791	A	791	ARG	1	0.930	0.977	83.601	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)