FMO DATABASE

FMODB ID: J2379

Calculation Name: 3K1D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1D

Chain ID: A

ChEMBL ID:

UniProt ID: P9WN45

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	722
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17374438.175199
FMO2-HF: Nuclear repulsion	17092699.444018
FMO2-HF: Total energy	-281738.731181
FMO2-MP2: Total energy	-282569.511434

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
216.582	219.944	-0.013	-1.534	-1.816	0.004

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.960

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	12	LEU	0	0.001	0.020	3.383	-8.593	-5.841	-0.010	-1.396	-1.347	0.004
4	A	13	ALA	0	0.008	0.004	4.144	-5.122	-4.743	-0.001	-0.113	-0.265	0.000
5	A	14	PRO	0	-0.002	-0.005	4.982	2.303	2.292	-0.001	-0.007	0.019	0.000
6	A	15	GLU	-1	-0.864	-0.931	4.434	42.839	43.081	-0.001	-0.018	-0.223	0.000
7	A	16	PRO	0	0.004	-0.006	5.902	-3.660	-3.660	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.014	-0.004	9.029	-2.092	-2.092	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.769	-0.866	10.031	17.738	17.738	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.017	0.002	9.911	-1.973	-1.973	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.011	-0.013	11.801	-1.430	-1.430	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.809	0.875	14.602	-17.307	-17.307	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.036	-0.002	13.856	-0.938	-0.938	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.019	-0.022	15.204	-0.849	-0.849	0.000	0.000	0.000	0.000
15	A	24	ALA	0	-0.034	-0.001	17.783	-0.737	-0.737	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.025	0.016	20.106	-0.576	-0.576	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.047	-0.030	19.943	-0.275	-0.275	0.000	0.000	0.000	0.000
18	A	27	HIS	0	-0.035	-0.024	13.802	-0.444	-0.444	0.000	0.000	0.000	0.000
19	A	28	HIS	0	0.082	0.039	15.968	-0.564	-0.564	0.000	0.000	0.000	0.000
20	A	29	ASN	0	-0.014	-0.018	17.414	-0.891	-0.891	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.085	0.053	16.489	0.932	0.932	0.000	0.000	0.000	0.000
22	A	31	HIS	0	0.034	0.032	15.904	1.145	1.145	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.057	-0.021	14.530	0.166	0.166	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.070	-0.029	10.377	1.470	1.470	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.006	-0.001	12.317	1.041	1.041	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.067	0.050	15.132	-0.338	-0.338	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.022	-0.017	14.790	1.150	1.150	0.000	0.000	0.000	0.000
28	A	37	HIS	1	0.801	0.894	11.825	-18.934	-18.934	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.809	-0.905	12.361	17.413	17.413	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.047	-0.030	7.895	0.494	0.494	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.973	-0.967	9.340	25.365	25.365	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.818	-0.917	11.635	16.573	16.573	0.000	0.000	0.000	0.000
33	A	42	HIS	0	-0.103	-0.072	8.650	0.174	0.174	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.018	0.014	11.392	1.107	1.107	0.000	0.000	0.000	0.000
35	A	44	VAL	0	-0.048	-0.017	7.877	-0.553	-0.553	0.000	0.000	0.000	0.000
36	A	45	ILE	0	0.015	0.021	11.153	-0.470	-0.470	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.776	0.861	7.078	-26.067	-26.067	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.021	0.015	13.608	-1.009	-1.009	0.000	0.000	0.000	0.000
39	A	48	PHE	0	0.021	0.007	15.758	0.545	0.545	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.869	0.922	17.219	-13.927	-13.927	0.000	0.000	0.000	0.000
41	A	50	PRO	0	0.039	0.017	19.374	0.129	0.129	0.000	0.000	0.000	0.000
42	A	51	HIS	0	-0.015	-0.015	20.665	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	52	ALA	0	-0.003	0.028	20.620	-0.474	-0.474	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.040	-0.023	21.529	0.343	0.343	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.866	-0.933	20.957	12.641	12.641	0.000	0.000	0.000	0.000
46	A	55	VAL	0	-0.015	-0.012	18.481	-0.299	-0.299	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.014	-0.016	19.205	-0.157	-0.157	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.064	0.047	18.273	-0.563	-0.563	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.069	-0.024	20.031	-0.147	-0.147	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.087	0.027	19.845	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.043	0.024	23.250	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.860	0.926	26.388	-9.563	-9.563	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.888	-0.929	23.227	11.290	11.290	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.787	0.874	23.290	-11.405	-11.405	0.000	0.000	0.000	0.000
55	A	64	PHE	0	0.006	-0.003	17.094	0.304	0.304	0.000	0.000	0.000	0.000
56	A	65	SER	0	0.005	-0.017	16.566	0.556	0.556	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.014	0.001	16.562	0.253	0.253	0.000	0.000	0.000	0.000
58	A	67	GLN	0	0.010	-0.009	14.109	0.021	0.021	0.000	0.000	0.000	0.000
59	A	68	HIS	0	-0.050	-0.022	12.319	-1.287	-1.287	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.008	0.014	8.163	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.833	-0.925	9.231	25.782	25.782	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.062	-0.049	11.984	-1.012	-1.012	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.047	0.026	15.522	-0.877	-0.877	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.070	-0.011	10.420	-0.770	-0.770	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.023	0.016	13.245	0.803	0.803	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.018	-0.017	9.880	-0.398	-0.398	0.000	0.000	0.000	0.000
67	A	76	VAL	0	0.007	0.006	11.832	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.032	-0.027	8.090	0.638	0.638	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.005	0.008	10.125	-1.318	-1.318	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.024	-0.023	12.447	0.296	0.296	0.000	0.000	0.000	0.000
71	A	80	PHE	0	-0.029	0.001	13.844	-0.926	-0.926	0.000	0.000	0.000	0.000
72	A	81	VAL	0	0.043	0.028	15.562	0.847	0.847	0.000	0.000	0.000	0.000
73	A	82	ASP	-1	-0.888	-0.936	17.866	12.415	12.415	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.092	-0.046	17.739	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.077	-0.055	20.636	-0.557	-0.557	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.718	-0.819	23.004	10.446	10.446	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.077	-0.076	18.957	0.380	0.380	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.804	0.885	23.531	-10.402	-10.402	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.005	0.006	19.130	0.537	0.537	0.000	0.000	0.000	0.000
80	A	89	GLN	0	0.019	0.015	22.619	-0.414	-0.414	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.006	0.012	22.457	0.211	0.211	0.000	0.000	0.000	0.000
82	A	91	THR	0	0.012	0.007	24.111	-0.669	-0.669	0.000	0.000	0.000	0.000
83	A	92	TYR	0	0.034	0.012	23.715	0.458	0.458	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.919	-0.967	27.317	10.154	10.154	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.068	-0.032	29.745	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.065	-0.029	30.715	-0.351	-0.351	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.945	-0.962	31.166	8.670	8.670	0.000	0.000	0.000	0.000
88	A	97	PRO	0	-0.020	-0.019	27.437	0.108	0.108	0.000	0.000	0.000	0.000
89	A	98	HIS	0	0.038	0.023	28.108	-0.348	-0.348	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.102	-0.047	27.083	0.336	0.336	0.000	0.000	0.000	0.000
91	A	100	VAL	0	0.024	0.026	26.065	-0.338	-0.338	0.000	0.000	0.000	0.000
92	A	101	ALA	0	0.033	0.016	25.433	0.432	0.432	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.782	-0.883	19.166	14.503	14.503	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.053	0.013	22.791	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	104	TYR	0	-0.054	-0.056	18.348	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.876	0.934	19.203	-11.262	-11.262	0.000	0.000	0.000	0.000
97	A	106	PHE	0	-0.051	-0.010	20.830	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.037	0.018	22.883	0.334	0.334	0.000	0.000	0.000	0.000
99	A	108	PRO	0	-0.012	-0.009	23.872	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	109	THR	0	-0.045	-0.034	26.687	-0.352	-0.352	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.007	0.010	30.022	-0.356	-0.356	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.035	0.023	30.808	0.249	0.249	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.898	-0.968	29.158	9.784	9.784	0.000	0.000	0.000	0.000
104	A	113	VAL	0	-0.027	-0.018	32.649	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.832	-0.906	35.254	7.853	7.853	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.009	-0.005	30.079	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	116	HIS	0	-0.077	-0.035	34.397	0.105	0.105	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.019	-0.014	36.445	-0.141	-0.141	0.000	0.000	0.000	0.000
109	A	118	PHE	0	-0.013	-0.001	34.628	-0.148	-0.148	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.003	0.004	35.357	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	120	GLU	-1	-0.837	-0.909	37.458	7.098	7.098	0.000	0.000	0.000	0.000
112	A	121	GLY	0	-0.038	-0.011	40.678	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.811	0.885	42.398	-7.007	-7.007	0.000	0.000	0.000	0.000
114	A	123	HIS	0	-0.010	-0.015	39.080	-0.218	-0.218	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.802	-0.894	42.759	6.116	6.116	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.778	0.872	44.022	-6.626	-6.626	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.031	0.031	38.072	0.103	0.103	0.000	0.000	0.000	0.000
118	A	127	TRP	0	-0.027	-0.016	39.651	0.216	0.216	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.902	-0.952	40.417	6.973	6.973	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.060	-0.023	35.350	0.176	0.176	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.040	-0.023	34.008	0.316	0.316	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.050	0.026	35.499	-0.247	-0.247	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.041	-0.026	34.817	0.305	0.305	0.000	0.000	0.000	0.000
124	A	133	HIS	0	0.022	0.009	35.339	-0.273	-0.273	0.000	0.000	0.000	0.000
125	A	134	PRO	0	0.001	0.000	35.487	0.283	0.283	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.862	0.934	33.729	-8.808	-8.808	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.025	0.009	34.448	0.105	0.105	0.000	0.000	0.000	0.000
128	A	137	PHE	0	-0.028	0.000	31.031	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.005	0.000	32.552	0.017	0.017	0.000	0.000	0.000	0.000
130	A	139	THR	0	-0.085	-0.067	28.505	0.090	0.090	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.054	-0.025	28.408	-0.204	-0.204	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.874	-0.921	28.107	9.907	9.907	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.003	0.003	30.218	-0.224	-0.224	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.049	-0.019	33.070	0.034	0.034	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.024	0.016	28.868	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.007	-0.010	32.113	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.034	0.012	32.095	0.268	0.268	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.040	-0.002	32.128	-0.291	-0.291	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.076	-0.028	30.910	0.299	0.299	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.065	0.009	30.044	-0.298	-0.298	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.005	0.001	30.044	0.367	0.367	0.000	0.000	0.000	0.000
142	A	151	VAL	0	0.019	0.013	30.615	-0.334	-0.334	0.000	0.000	0.000	0.000
143	A	152	TRP	0	-0.031	-0.015	31.031	0.305	0.305	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.009	-0.007	30.085	-0.193	-0.193	0.000	0.000	0.000	0.000
145	A	154	PRO	0	0.044	0.026	29.429	0.406	0.406	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.090	-0.042	28.447	0.404	0.404	0.000	0.000	0.000	0.000
147	A	156	ALA	0	-0.001	0.004	27.605	0.183	0.183	0.000	0.000	0.000	0.000
148	A	157	LYS	1	0.806	0.899	23.448	-10.818	-10.818	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.027	0.016	22.411	0.679	0.679	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.003	0.008	23.933	-0.522	-0.522	0.000	0.000	0.000	0.000
151	A	160	SER	0	0.009	0.009	24.219	0.531	0.531	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.011	0.022	26.220	-0.399	-0.399	0.000	0.000	0.000	0.000
153	A	162	ILE	0	-0.068	-0.029	28.248	0.246	0.246	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.115	0.022	30.863	-0.254	-0.254	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.921	-0.940	33.104	8.635	8.635	0.000	0.000	0.000	0.000
156	A	165	PHE	0	-0.032	-0.021	28.147	0.067	0.067	0.000	0.000	0.000	0.000
157	A	166	ASN	0	-0.031	-0.014	26.563	0.220	0.220	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.006	-0.009	29.928	0.147	0.147	0.000	0.000	0.000	0.000
159	A	168	TRP	0	-0.062	-0.031	32.535	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	169	ASN	0	-0.046	-0.032	28.900	0.060	0.060	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.040	0.040	26.291	0.296	0.296	0.000	0.000	0.000	0.000
162	A	171	HIS	0	-0.026	-0.028	21.744	0.258	0.258	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.831	-0.910	20.918	12.455	12.455	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.045	0.031	21.964	0.161	0.161	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.004	0.009	19.820	-0.429	-0.429	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.037	-0.009	22.595	0.047	0.047	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.758	0.854	21.044	-11.528	-11.528	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.003	0.011	22.415	-0.469	-0.469	0.000	0.000	0.000	0.000
169	A	178	LEU	0	0.007	0.010	23.482	0.444	0.444	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.013	0.013	24.242	-0.352	-0.352	0.000	0.000	0.000	0.000
171	A	180	PRO	0	-0.031	-0.052	25.284	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	181	SER	0	0.002	0.006	28.070	-0.289	-0.289	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.018	0.009	28.575	-0.263	-0.263	0.000	0.000	0.000	0.000
174	A	183	VAL	0	0.013	0.003	29.505	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	184	TRP	0	-0.037	-0.012	22.583	0.624	0.624	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.734	-0.838	26.179	10.435	10.435	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.001	-0.003	23.711	0.543	0.543	0.000	0.000	0.000	0.000
178	A	187	PHE	0	0.000	0.003	26.159	-0.441	-0.441	0.000	0.000	0.000	0.000
179	A	188	TRP	0	0.033	0.006	23.919	0.660	0.660	0.000	0.000	0.000	0.000
180	A	189	PRO	0	-0.022	-0.020	26.704	-0.393	-0.393	0.000	0.000	0.000	0.000
181	A	190	ASP	-1	-0.889	-0.961	29.649	9.685	9.685	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.045	-0.010	31.330	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	192	PRO	0	0.021	0.004	33.401	-0.184	-0.184	0.000	0.000	0.000	0.000
184	A	193	CYS	0	0.000	-0.010	37.112	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.866	-0.915	39.488	7.218	7.218	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.018	0.016	37.552	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.028	-0.017	38.595	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	197	TYR	0	-0.064	-0.084	34.014	0.181	0.181	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.854	0.933	33.913	-8.281	-8.281	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.040	0.015	30.154	0.265	0.265	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.854	0.927	27.250	-10.162	-10.162	0.000	0.000	0.000	0.000
192	A	201	VAL	0	-0.001	-0.002	28.039	0.466	0.466	0.000	0.000	0.000	0.000
193	A	202	HIS	0	-0.006	-0.004	24.348	-0.339	-0.339	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.056	0.026	27.284	0.184	0.184	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.054	-0.048	28.204	0.373	0.373	0.000	0.000	0.000	0.000
196	A	205	ASP	-1	-0.869	-0.940	29.087	9.397	9.397	0.000	0.000	0.000	0.000
197	A	206	GLY	0	-0.035	-0.015	27.416	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	VAL	0	-0.066	-0.025	28.383	0.100	0.100	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.002	0.005	27.308	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	THR	0	-0.039	-0.012	30.075	-0.369	-0.369	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.795	-0.890	32.278	9.531	9.531	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.780	0.883	33.994	-8.745	-8.745	0.000	0.000	0.000	0.000
203	A	212	ALA	0	0.033	0.010	35.651	0.113	0.113	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.780	-0.883	36.635	8.281	8.281	0.000	0.000	0.000	0.000
205	A	214	PRO	0	-0.017	-0.008	36.671	-0.226	-0.226	0.000	0.000	0.000	0.000
206	A	215	PHE	0	-0.012	-0.013	37.822	-0.212	-0.212	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.034	-0.007	40.215	0.005	0.005	0.000	0.000	0.000	0.000
208	A	217	PHE	0	0.020	0.010	39.664	-0.202	-0.202	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.007	-0.003	43.038	-0.208	-0.208	0.000	0.000	0.000	0.000
210	A	219	THR	0	-0.076	-0.059	42.808	0.200	0.200	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.873	-0.937	42.265	7.241	7.241	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.008	0.001	44.819	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	222	PRO	0	0.006	0.017	48.052	0.034	0.034	0.000	0.000	0.000	0.000
214	A	223	PRO	0	-0.066	-0.056	48.318	-0.128	-0.128	0.000	0.000	0.000	0.000
215	A	224	GLN	0	-0.043	0.002	44.117	0.188	0.188	0.000	0.000	0.000	0.000
216	A	225	THR	0	-0.020	-0.015	41.285	0.028	0.028	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.008	0.006	38.971	0.151	0.151	0.000	0.000	0.000	0.000
218	A	227	SER	0	0.022	0.016	38.062	-0.184	-0.184	0.000	0.000	0.000	0.000
219	A	228	ARG	1	0.854	0.915	39.446	-6.963	-6.963	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.011	0.015	36.395	-0.088	-0.088	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.036	-0.035	39.547	-0.208	-0.208	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.003	0.000	42.036	0.122	0.122	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.073	-0.074	43.913	-0.098	-0.098	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.908	-0.950	47.483	6.251	6.251	0.000	0.000	0.000	0.000
225	A	234	TYR	0	-0.080	-0.072	49.847	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	235	THR	0	-0.058	-0.022	53.027	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	236	TRP	0	-0.029	-0.015	53.793	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.008	0.006	58.331	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	238	ASP	-1	-0.781	-0.867	60.235	5.098	5.098	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.874	-0.938	60.134	5.148	5.148	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.956	-0.977	62.717	4.616	4.616	0.000	0.000	0.000	0.000
232	A	241	TRP	0	-0.069	-0.038	63.097	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.029	-0.003	58.079	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.016	-0.014	62.593	0.008	0.008	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.014	0.000	64.520	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.837	0.915	58.576	-5.206	-5.206	0.000	0.000	0.000	0.000
237	A	246	ALA	0	-0.016	-0.001	62.416	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.079	-0.032	64.125	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	248	ARG	1	0.797	0.882	67.204	-4.599	-4.599	0.000	0.000	0.000	0.000
240	A	249	ASN	0	-0.005	-0.007	67.417	0.111	0.111	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.055	0.024	66.104	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	251	VAL	0	0.005	0.008	68.180	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.046	-0.031	70.772	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.784	-0.884	71.427	4.358	4.358	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.005	0.011	74.094	0.002	0.002	0.000	0.000	0.000	0.000
246	A	255	MET	0	-0.004	-0.015	67.381	0.066	0.066	0.000	0.000	0.000	0.000
247	A	256	SER	0	-0.028	-0.007	72.355	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	257	THR	0	-0.008	-0.014	67.284	0.032	0.032	0.000	0.000	0.000	0.000
249	A	258	TYR	0	-0.017	-0.020	68.818	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	259	GLU	-1	-0.720	-0.865	65.022	4.851	4.851	0.000	0.000	0.000	0.000
251	A	260	VAL	0	0.010	-0.021	63.817	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	261	HIS	0	0.052	0.031	58.689	0.010	0.010	0.000	0.000	0.000	0.000
253	A	262	LEU	0	0.045	0.007	57.976	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	263	GLY	0	0.012	0.008	59.811	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	264	SER	0	-0.052	-0.044	60.608	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	265	TRP	0	0.036	-0.002	64.070	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	266	ARG	1	0.844	0.905	65.428	-4.553	-4.553	0.000	0.000	0.000	0.000
258	A	267	PRO	0	0.020	0.014	63.330	0.063	0.063	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.014	0.001	61.373	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.081	-0.018	61.851	0.035	0.035	0.000	0.000	0.000	0.000
261	A	270	SER	0	0.023	-0.011	58.388	0.066	0.066	0.000	0.000	0.000	0.000
262	A	271	TYR	0	-0.005	-0.041	53.534	-0.147	-0.147	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.874	0.915	55.594	-5.541	-5.541	0.000	0.000	0.000	0.000
264	A	273	GLN	0	0.026	0.039	60.862	0.005	0.005	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.021	0.014	60.605	-0.095	-0.095	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.014	0.006	61.887	-0.066	-0.066	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.861	0.942	63.965	-4.766	-4.766	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.803	-0.902	67.421	4.552	4.552	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.022	-0.007	64.027	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	279	THR	0	0.012	-0.003	65.860	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.871	-0.942	68.209	4.421	4.421	0.000	0.000	0.000	0.000
272	A	281	TYR	0	-0.046	-0.047	71.148	-0.097	-0.097	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.000	-0.005	67.465	-0.059	-0.059	0.000	0.000	0.000	0.000
274	A	283	VAL	0	0.005	0.009	71.583	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.929	-0.954	73.929	4.045	4.045	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.089	-0.067	74.553	-0.130	-0.130	0.000	0.000	0.000	0.000
277	A	286	GLY	0	-0.033	0.000	76.022	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	287	PHE	0	0.017	0.002	72.032	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	288	THR	0	0.016	-0.010	71.489	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	289	HIS	0	0.030	0.036	66.503	0.017	0.017	0.000	0.000	0.000	0.000
281	A	290	VAL	0	0.007	0.008	63.944	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	291	GLU	-1	-0.853	-0.944	62.764	4.917	4.917	0.000	0.000	0.000	0.000
283	A	292	LEU	0	-0.030	-0.016	59.624	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	293	LEU	0	0.023	0.000	59.535	0.065	0.065	0.000	0.000	0.000	0.000
285	A	294	PRO	0	-0.073	-0.022	54.318	0.028	0.028	0.000	0.000	0.000	0.000
286	A	295	VAL	0	0.029	0.018	53.531	0.035	0.035	0.000	0.000	0.000	0.000
287	A	296	ALA	0	0.017	0.032	49.368	0.062	0.062	0.000	0.000	0.000	0.000
288	A	297	GLU	-1	-0.722	-0.794	46.828	6.195	6.195	0.000	0.000	0.000	0.000
289	A	298	HIS	0	0.050	0.024	48.586	0.006	0.006	0.000	0.000	0.000	0.000
290	A	299	PRO	0	-0.004	0.018	47.652	-0.102	-0.102	0.000	0.000	0.000	0.000
291	A	300	PHE	0	0.001	-0.005	49.698	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.067	0.045	53.192	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.058	0.026	56.381	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	303	SER	0	-0.110	-0.065	54.499	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	304	TRP	0	-0.020	-0.034	56.576	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.087	0.029	54.819	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.056	-0.054	53.509	0.076	0.076	0.000	0.000	0.000	0.000
298	A	307	GLN	0	0.012	0.012	50.845	0.150	0.150	0.000	0.000	0.000	0.000
299	A	308	VAL	0	-0.004	0.004	47.735	0.068	0.068	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.011	-0.015	44.445	0.028	0.028	0.000	0.000	0.000	0.000
301	A	310	SER	0	-0.026	-0.015	43.890	0.185	0.185	0.000	0.000	0.000	0.000
302	A	311	TYR	0	0.040	0.009	44.943	-0.043	-0.043	0.000	0.000	0.000	0.000
303	A	312	TYR	0	0.009	0.017	43.530	-0.130	-0.130	0.000	0.000	0.000	0.000
304	A	313	ALA	0	0.028	0.043	45.209	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	314	PRO	0	-0.023	-0.010	47.097	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	315	THR	0	-0.078	-0.046	49.756	0.050	0.050	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.058	0.007	48.395	-0.127	-0.127	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.773	0.882	50.549	-5.987	-5.987	0.000	0.000	0.000	0.000
309	A	318	PHE	0	-0.015	0.013	53.574	-0.101	-0.101	0.000	0.000	0.000	0.000
310	A	319	GLY	0	0.010	0.003	53.676	-0.116	-0.116	0.000	0.000	0.000	0.000
311	A	320	THR	0	-0.010	-0.029	49.757	0.100	0.100	0.000	0.000	0.000	0.000
312	A	321	PRO	0	0.060	0.010	47.408	-0.131	-0.131	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.704	-0.818	50.483	6.060	6.060	0.000	0.000	0.000	0.000
314	A	323	ASP	-1	-0.847	-0.875	52.674	5.605	5.605	0.000	0.000	0.000	0.000
315	A	324	PHE	0	0.000	0.005	53.641	-0.122	-0.122	0.000	0.000	0.000	0.000
316	A	325	ARG	1	0.832	0.902	48.599	-6.222	-6.222	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.017	0.012	55.747	-0.097	-0.097	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.052	-0.018	58.551	-0.106	-0.106	0.000	0.000	0.000	0.000
319	A	328	VAL	0	0.007	0.001	57.365	-0.103	-0.103	0.000	0.000	0.000	0.000
320	A	329	ASP	-1	-0.753	-0.842	59.222	5.072	5.072	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.025	-0.010	61.132	-0.090	-0.090	0.000	0.000	0.000	0.000
322	A	331	LEU	0	-0.021	-0.009	62.532	-0.094	-0.094	0.000	0.000	0.000	0.000
323	A	332	HIS	1	0.784	0.860	60.549	-5.108	-5.108	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.072	-0.040	62.934	-0.127	-0.127	0.000	0.000	0.000	0.000
325	A	334	ALA	0	-0.054	-0.018	66.989	-0.076	-0.076	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.030	-0.009	68.555	-0.069	-0.069	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.060	-0.023	67.022	-0.043	-0.043	0.000	0.000	0.000	0.000
328	A	337	GLY	0	0.005	0.000	65.322	0.076	0.076	0.000	0.000	0.000	0.000
329	A	338	VAL	0	-0.024	-0.037	60.563	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.018	-0.001	61.020	0.076	0.076	0.000	0.000	0.000	0.000
331	A	340	VAL	0	-0.001	-0.008	55.573	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	341	ASP	-1	-0.744	-0.829	57.850	5.168	5.168	0.000	0.000	0.000	0.000
333	A	342	TRP	0	-0.036	-0.054	49.593	0.049	0.049	0.000	0.000	0.000	0.000
334	A	343	VAL	0	0.011	0.002	51.215	-0.045	-0.045	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.007	-0.010	50.269	0.092	0.092	0.000	0.000	0.000	0.000
336	A	345	ALA	0	0.022	0.013	51.051	0.070	0.070	0.000	0.000	0.000	0.000
337	A	346	HIS	0	-0.086	-0.047	51.773	0.052	0.052	0.000	0.000	0.000	0.000
338	A	347	PHE	0	0.047	0.005	42.462	0.090	0.090	0.000	0.000	0.000	0.000
339	A	348	PRO	0	-0.041	-0.008	44.014	-0.057	-0.057	0.000	0.000	0.000	0.000
340	A	349	LYS	1	0.909	0.938	44.391	-5.998	-5.998	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.892	-0.947	43.823	6.761	6.761	0.000	0.000	0.000	0.000
342	A	351	ALA	0	0.012	0.000	39.473	0.109	0.109	0.000	0.000	0.000	0.000
343	A	352	TRP	0	-0.045	-0.018	38.486	0.251	0.251	0.000	0.000	0.000	0.000
344	A	353	ALA	0	0.041	0.017	39.165	0.078	0.078	0.000	0.000	0.000	0.000
345	A	354	LEU	0	0.035	0.014	39.008	0.203	0.203	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.035	0.038	39.676	0.091	0.091	0.000	0.000	0.000	0.000
347	A	356	ARG	1	0.817	0.879	35.394	-8.102	-8.102	0.000	0.000	0.000	0.000
348	A	357	PHE	0	-0.014	0.008	33.617	0.252	0.252	0.000	0.000	0.000	0.000
349	A	358	ASP	-1	-0.672	-0.811	31.143	9.272	9.272	0.000	0.000	0.000	0.000
350	A	359	GLY	0	0.011	0.021	31.327	0.359	0.359	0.000	0.000	0.000	0.000
351	A	360	THR	0	-0.131	-0.086	32.907	-0.098	-0.098	0.000	0.000	0.000	0.000
352	A	361	PRO	0	-0.014	-0.008	35.566	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.039	0.011	34.460	0.006	0.006	0.000	0.000	0.000	0.000
354	A	363	TYR	0	0.087	0.019	37.326	0.003	0.003	0.000	0.000	0.000	0.000
355	A	364	GLU	-1	-0.778	-0.888	40.517	7.341	7.341	0.000	0.000	0.000	0.000
356	A	365	HIS	0	0.030	0.015	42.510	0.211	0.211	0.000	0.000	0.000	0.000
357	A	366	SER	0	-0.042	-0.039	41.743	0.199	0.199	0.000	0.000	0.000	0.000
358	A	367	ASP	-1	-0.882	-0.934	43.966	6.685	6.685	0.000	0.000	0.000	0.000
359	A	368	PRO	0	-0.070	-0.029	44.009	0.209	0.209	0.000	0.000	0.000	0.000
360	A	369	LYS	1	0.906	0.964	40.994	-7.092	-7.092	0.000	0.000	0.000	0.000
361	A	370	ARG	1	0.956	0.965	38.829	-7.767	-7.767	0.000	0.000	0.000	0.000
362	A	371	GLY	0	0.000	-0.012	44.061	0.081	0.081	0.000	0.000	0.000	0.000
363	A	372	GLU	-1	-0.904	-0.920	47.511	5.991	5.991	0.000	0.000	0.000	0.000
364	A	373	GLN	0	-0.073	-0.067	51.120	-0.064	-0.064	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.057	-0.023	52.307	-0.144	-0.144	0.000	0.000	0.000	0.000
366	A	375	ASP	-1	-0.807	-0.901	48.773	6.243	6.243	0.000	0.000	0.000	0.000
367	A	376	TRP	0	-0.028	-0.027	50.365	-0.041	-0.041	0.000	0.000	0.000	0.000
368	A	377	GLY	0	0.001	0.003	48.382	0.115	0.115	0.000	0.000	0.000	0.000
369	A	378	THR	0	-0.070	-0.044	49.450	0.019	0.019	0.000	0.000	0.000	0.000
370	A	379	TYR	0	-0.003	0.012	42.796	0.030	0.030	0.000	0.000	0.000	0.000
371	A	380	VAL	0	0.048	0.031	47.782	-0.084	-0.084	0.000	0.000	0.000	0.000
372	A	381	PHE	0	0.009	-0.002	43.834	0.166	0.166	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.784	-0.864	42.720	6.939	6.939	0.000	0.000	0.000	0.000
374	A	383	PHE	0	-0.024	-0.022	44.844	0.063	0.063	0.000	0.000	0.000	0.000
375	A	384	GLY	0	0.041	0.017	45.963	-0.085	-0.085	0.000	0.000	0.000	0.000
376	A	385	ARG	1	0.736	0.850	37.768	-7.585	-7.585	0.000	0.000	0.000	0.000
377	A	386	PRO	0	0.011	0.007	40.131	-0.077	-0.077	0.000	0.000	0.000	0.000
378	A	387	GLU	-1	-0.794	-0.899	36.178	7.940	7.940	0.000	0.000	0.000	0.000
379	A	388	VAL	0	-0.027	0.001	39.773	-0.037	-0.037	0.000	0.000	0.000	0.000
380	A	389	ARG	1	0.843	0.900	42.121	-6.730	-6.730	0.000	0.000	0.000	0.000
381	A	390	ASN	0	-0.023	-0.014	41.715	-0.027	-0.027	0.000	0.000	0.000	0.000
382	A	391	PHE	0	-0.019	-0.005	41.078	-0.085	-0.085	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.006	0.016	43.061	-0.103	-0.103	0.000	0.000	0.000	0.000
384	A	393	VAL	0	0.009	-0.011	46.762	-0.125	-0.125	0.000	0.000	0.000	0.000
385	A	394	ALA	0	0.018	0.001	44.438	-0.109	-0.109	0.000	0.000	0.000	0.000
386	A	395	ASN	0	0.009	0.005	46.293	-0.161	-0.161	0.000	0.000	0.000	0.000
387	A	396	ALA	0	0.015	0.009	47.631	-0.094	-0.094	0.000	0.000	0.000	0.000
388	A	397	LEU	0	-0.015	-0.012	48.399	-0.107	-0.107	0.000	0.000	0.000	0.000
389	A	398	TYR	0	-0.005	-0.010	45.647	-0.050	-0.050	0.000	0.000	0.000	0.000
390	A	399	TRP	0	-0.021	-0.019	49.081	-0.106	-0.106	0.000	0.000	0.000	0.000
391	A	400	LEU	0	-0.021	-0.014	52.191	-0.090	-0.090	0.000	0.000	0.000	0.000
392	A	401	GLN	0	0.002	0.006	50.381	0.027	0.027	0.000	0.000	0.000	0.000
393	A	402	GLU	-1	-0.807	-0.882	47.529	6.301	6.301	0.000	0.000	0.000	0.000
394	A	403	PHE	0	-0.024	-0.020	48.899	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	404	HIS	1	0.837	0.896	53.798	-5.535	-5.535	0.000	0.000	0.000	0.000
396	A	405	ILE	0	0.020	0.024	55.635	-0.116	-0.116	0.000	0.000	0.000	0.000
397	A	406	ASP	-1	-0.731	-0.822	57.921	4.999	4.999	0.000	0.000	0.000	0.000
398	A	407	GLY	0	0.031	0.002	59.895	-0.062	-0.062	0.000	0.000	0.000	0.000
399	A	408	LEU	0	-0.036	-0.001	54.243	0.053	0.053	0.000	0.000	0.000	0.000
400	A	409	ARG	1	0.857	0.918	58.304	-5.086	-5.086	0.000	0.000	0.000	0.000
401	A	410	VAL	0	0.003	0.013	55.725	0.083	0.083	0.000	0.000	0.000	0.000
402	A	411	ASP	-1	-0.841	-0.930	57.426	5.315	5.315	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.064	0.025	58.056	0.084	0.084	0.000	0.000	0.000	0.000
404	A	413	VAL	0	0.010	0.019	57.986	0.075	0.075	0.000	0.000	0.000	0.000
405	A	414	ALA	0	0.033	0.022	58.181	0.070	0.070	0.000	0.000	0.000	0.000
406	A	415	SER	0	-0.108	-0.075	56.365	0.062	0.062	0.000	0.000	0.000	0.000
407	A	416	MET	0	-0.028	0.009	52.589	0.087	0.087	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.017	-0.014	54.824	0.067	0.067	0.000	0.000	0.000	0.000
409	A	418	TYR	0	-0.070	-0.036	57.491	-0.055	-0.055	0.000	0.000	0.000	0.000
410	A	419	LEU	0	0.018	0.013	52.679	0.086	0.086	0.000	0.000	0.000	0.000
411	A	420	ASP	-1	-0.885	-0.916	55.985	5.154	5.154	0.000	0.000	0.000	0.000
412	A	421	TYR	0	0.045	0.006	57.367	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	422	SER	0	-0.051	-0.014	59.360	-0.064	-0.064	0.000	0.000	0.000	0.000
414	A	423	ARG	1	0.938	0.960	61.990	-4.765	-4.765	0.000	0.000	0.000	0.000
415	A	424	PRO	0	0.017	0.010	62.991	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	425	GLU	-1	-0.918	-0.948	65.155	4.532	4.532	0.000	0.000	0.000	0.000
417	A	426	GLY	0	-0.007	-0.005	66.637	0.063	0.063	0.000	0.000	0.000	0.000
418	A	427	GLY	0	-0.016	-0.010	66.528	-0.032	-0.032	0.000	0.000	0.000	0.000
419	A	428	TRP	0	-0.048	-0.020	67.511	0.004	0.004	0.000	0.000	0.000	0.000
420	A	429	THR	0	-0.029	-0.044	67.838	-0.070	-0.070	0.000	0.000	0.000	0.000
421	A	430	PRO	0	-0.023	-0.015	68.304	0.057	0.057	0.000	0.000	0.000	0.000
422	A	431	ASN	0	0.001	0.032	64.112	-0.047	-0.047	0.000	0.000	0.000	0.000
423	A	432	VAL	0	0.063	0.016	63.121	0.006	0.006	0.000	0.000	0.000	0.000
424	A	433	HIS	0	-0.052	-0.015	56.803	0.004	0.004	0.000	0.000	0.000	0.000
425	A	434	GLY	0	0.016	0.010	57.593	0.066	0.066	0.000	0.000	0.000	0.000
426	A	435	GLY	0	-0.021	-0.008	58.328	-0.047	-0.047	0.000	0.000	0.000	0.000
427	A	436	ARG	1	0.855	0.905	58.416	-4.878	-4.878	0.000	0.000	0.000	0.000
428	A	437	GLU	-1	-0.880	-0.949	58.122	5.161	5.161	0.000	0.000	0.000	0.000
429	A	438	ASN	0	0.007	0.007	51.628	0.123	0.123	0.000	0.000	0.000	0.000
430	A	439	LEU	0	0.017	-0.004	53.643	-0.016	-0.016	0.000	0.000	0.000	0.000
431	A	440	GLU	-1	-0.879	-0.933	48.293	6.105	6.105	0.000	0.000	0.000	0.000
432	A	441	ALA	0	0.010	0.012	51.020	0.034	0.034	0.000	0.000	0.000	0.000
433	A	442	VAL	0	-0.047	-0.019	52.770	-0.061	-0.061	0.000	0.000	0.000	0.000
434	A	443	GLN	0	-0.041	-0.026	49.732	-0.109	-0.109	0.000	0.000	0.000	0.000
435	A	444	PHE	0	0.023	0.009	49.461	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	445	LEU	0	0.004	0.001	51.398	-0.019	-0.019	0.000	0.000	0.000	0.000
437	A	446	GLN	0	-0.045	-0.028	54.749	0.008	0.008	0.000	0.000	0.000	0.000
438	A	447	GLU	-1	-0.798	-0.862	48.586	6.295	6.295	0.000	0.000	0.000	0.000
439	A	448	MET	0	-0.012	0.017	51.912	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	449	ASN	0	0.041	0.015	52.937	-0.027	-0.027	0.000	0.000	0.000	0.000
441	A	450	ALA	0	-0.038	-0.020	55.419	-0.057	-0.057	0.000	0.000	0.000	0.000
442	A	451	THR	0	-0.037	-0.036	50.280	-0.019	-0.019	0.000	0.000	0.000	0.000
443	A	452	ALA	0	0.025	0.007	53.711	0.002	0.002	0.000	0.000	0.000	0.000
444	A	453	HIS	0	-0.031	-0.026	55.207	-0.041	-0.041	0.000	0.000	0.000	0.000
445	A	454	LYS	1	0.717	0.857	51.343	-5.979	-5.979	0.000	0.000	0.000	0.000
446	A	455	VAL	0	-0.045	-0.026	51.609	-0.012	-0.012	0.000	0.000	0.000	0.000
447	A	456	ALA	0	-0.035	-0.016	54.878	0.007	0.007	0.000	0.000	0.000	0.000
448	A	457	PRO	0	0.022	0.006	57.662	-0.062	-0.062	0.000	0.000	0.000	0.000
449	A	458	GLY	0	0.031	0.016	61.328	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	459	ILE	0	-0.064	-0.004	58.482	-0.048	-0.048	0.000	0.000	0.000	0.000
451	A	460	VAL	0	-0.041	-0.034	61.812	-0.066	-0.066	0.000	0.000	0.000	0.000
452	A	461	THR	0	0.015	0.005	57.783	0.033	0.033	0.000	0.000	0.000	0.000
453	A	462	ILE	0	-0.023	-0.022	60.687	-0.091	-0.091	0.000	0.000	0.000	0.000
454	A	463	ALA	0	0.049	0.032	60.858	0.084	0.084	0.000	0.000	0.000	0.000
455	A	464	GLU	-1	-0.861	-0.909	61.890	4.835	4.835	0.000	0.000	0.000	0.000
456	A	465	GLU	-1	-0.774	-0.875	62.040	5.052	5.052	0.000	0.000	0.000	0.000
457	A	466	SER	0	-0.003	-0.033	64.173	-0.071	-0.071	0.000	0.000	0.000	0.000
458	A	467	THR	0	-0.069	-0.034	64.124	-0.068	-0.068	0.000	0.000	0.000	0.000
459	A	468	PRO	0	-0.035	-0.042	66.844	-0.017	-0.017	0.000	0.000	0.000	0.000
460	A	469	TRP	0	0.025	0.033	59.904	-0.020	-0.020	0.000	0.000	0.000	0.000
461	A	470	SER	0	-0.029	-0.016	66.142	-0.037	-0.037	0.000	0.000	0.000	0.000
462	A	471	GLY	0	-0.018	-0.020	66.331	0.043	0.043	0.000	0.000	0.000	0.000
463	A	472	VAL	0	-0.016	-0.023	62.916	0.079	0.079	0.000	0.000	0.000	0.000
464	A	473	THR	0	-0.032	-0.033	63.509	0.040	0.040	0.000	0.000	0.000	0.000
465	A	474	ARG	1	0.841	0.940	65.998	-4.663	-4.663	0.000	0.000	0.000	0.000
466	A	475	PRO	0	0.037	0.006	63.796	0.077	0.077	0.000	0.000	0.000	0.000
467	A	476	THR	0	0.101	0.044	57.599	-0.063	-0.063	0.000	0.000	0.000	0.000
468	A	477	ASN	0	-0.042	-0.017	61.073	0.002	0.002	0.000	0.000	0.000	0.000
469	A	478	ILE	0	-0.028	-0.009	62.173	-0.046	-0.046	0.000	0.000	0.000	0.000
470	A	479	GLY	0	0.011	0.003	61.970	-0.078	-0.078	0.000	0.000	0.000	0.000
471	A	480	GLY	0	-0.013	0.011	62.791	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	481	LEU	0	0.015	0.005	58.877	0.082	0.082	0.000	0.000	0.000	0.000
473	A	482	GLY	0	-0.006	0.012	59.385	0.088	0.088	0.000	0.000	0.000	0.000
474	A	483	PHE	0	-0.015	0.000	58.157	0.031	0.031	0.000	0.000	0.000	0.000
475	A	484	SER	0	0.012	0.014	62.075	-0.052	-0.052	0.000	0.000	0.000	0.000
476	A	485	MET	0	-0.026	-0.031	64.437	-0.098	-0.098	0.000	0.000	0.000	0.000
477	A	486	LYS	1	0.900	0.961	64.760	-4.584	-4.584	0.000	0.000	0.000	0.000
478	A	487	TRP	0	0.010	-0.001	65.305	-0.092	-0.092	0.000	0.000	0.000	0.000
479	A	488	ASN	0	-0.025	-0.001	68.118	0.016	0.016	0.000	0.000	0.000	0.000
480	A	489	MET	0	0.046	0.008	67.658	-0.056	-0.056	0.000	0.000	0.000	0.000
481	A	490	GLY	0	0.016	0.031	70.995	-0.030	-0.030	0.000	0.000	0.000	0.000
482	A	491	TRP	0	0.027	-0.001	74.229	-0.034	-0.034	0.000	0.000	0.000	0.000
483	A	492	MET	0	-0.011	0.021	72.036	-0.040	-0.040	0.000	0.000	0.000	0.000
484	A	493	HIS	0	-0.019	-0.026	74.067	-0.027	-0.027	0.000	0.000	0.000	0.000
485	A	494	ASP	-1	-0.867	-0.934	75.701	4.016	4.016	0.000	0.000	0.000	0.000
486	A	495	THR	0	-0.030	-0.039	78.646	-0.086	-0.086	0.000	0.000	0.000	0.000
487	A	496	LEU	0	-0.004	-0.006	75.094	-0.056	-0.056	0.000	0.000	0.000	0.000
488	A	497	ASP	-1	-0.764	-0.806	79.014	3.877	3.877	0.000	0.000	0.000	0.000
489	A	498	TYR	0	-0.016	-0.011	80.610	-0.056	-0.056	0.000	0.000	0.000	0.000
490	A	499	VAL	0	-0.036	-0.025	81.664	-0.052	-0.052	0.000	0.000	0.000	0.000
491	A	500	SER	0	-0.003	-0.017	80.685	-0.020	-0.020	0.000	0.000	0.000	0.000
492	A	501	ARG	1	0.761	0.889	82.389	-3.835	-3.835	0.000	0.000	0.000	0.000
493	A	502	ASP	-1	-0.835	-0.942	86.481	3.462	3.462	0.000	0.000	0.000	0.000
494	A	503	PRO	0	0.007	-0.003	89.833	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	504	VAL	0	-0.048	-0.015	92.347	-0.018	-0.018	0.000	0.000	0.000	0.000
496	A	505	TYR	0	-0.033	-0.023	90.221	-0.026	-0.026	0.000	0.000	0.000	0.000
497	A	506	ARG	1	0.811	0.915	86.691	-3.595	-3.595	0.000	0.000	0.000	0.000
498	A	507	SER	0	0.075	0.027	90.263	0.020	0.020	0.000	0.000	0.000	0.000
499	A	508	TYR	0	-0.100	-0.046	90.742	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	509	HIS	0	-0.031	-0.030	85.512	0.050	0.050	0.000	0.000	0.000	0.000
501	A	510	HIS	0	-0.010	-0.005	86.827	0.045	0.045	0.000	0.000	0.000	0.000
502	A	511	HIS	0	0.012	-0.003	86.133	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	512	GLH	0	-0.055	-0.050	81.244	0.016	0.016	0.000	0.000	0.000	0.000
504	A	513	MET	0	0.009	0.027	82.676	0.063	0.063	0.000	0.000	0.000	0.000
505	A	514	THR	0	-0.005	-0.013	83.396	0.041	0.041	0.000	0.000	0.000	0.000
506	A	515	PHE	0	-0.010	0.005	78.484	0.010	0.010	0.000	0.000	0.000	0.000
507	A	516	SER	0	0.056	0.028	78.749	0.024	0.024	0.000	0.000	0.000	0.000
508	A	517	MET	0	-0.025	-0.013	79.230	0.051	0.051	0.000	0.000	0.000	0.000
509	A	518	LEU	0	-0.090	-0.041	81.417	-0.011	-0.011	0.000	0.000	0.000	0.000
510	A	519	TYR	0	-0.028	-0.009	74.974	0.024	0.024	0.000	0.000	0.000	0.000
511	A	520	ALA	0	-0.010	0.000	76.183	0.060	0.060	0.000	0.000	0.000	0.000
512	A	521	PHE	0	0.018	0.005	76.402	0.011	0.011	0.000	0.000	0.000	0.000
513	A	522	SER	0	-0.012	-0.006	72.568	0.003	0.003	0.000	0.000	0.000	0.000
514	A	523	GLU	-1	-0.786	-0.858	68.251	4.685	4.685	0.000	0.000	0.000	0.000
515	A	524	ASN	0	-0.012	-0.007	68.050	-0.127	-0.127	0.000	0.000	0.000	0.000
516	A	525	TYR	0	-0.036	-0.027	69.411	0.087	0.087	0.000	0.000	0.000	0.000
517	A	526	VAL	0	0.036	0.028	67.744	-0.036	-0.036	0.000	0.000	0.000	0.000
518	A	527	LEU	0	-0.047	-0.023	70.858	0.008	0.008	0.000	0.000	0.000	0.000
519	A	528	PRO	0	-0.008	0.010	69.205	-0.027	-0.027	0.000	0.000	0.000	0.000
520	A	529	LEU	0	-0.031	-0.030	71.244	-0.047	-0.047	0.000	0.000	0.000	0.000
521	A	530	SER	0	-0.014	-0.016	66.753	-0.035	-0.035	0.000	0.000	0.000	0.000
522	A	531	HIS	1	0.838	0.896	63.047	-4.958	-4.958	0.000	0.000	0.000	0.000
523	A	532	ASP	-1	-0.817	-0.894	64.098	4.870	4.870	0.000	0.000	0.000	0.000
524	A	533	GLU	-1	-0.804	-0.880	67.000	4.393	4.393	0.000	0.000	0.000	0.000
525	A	534	VAL	0	-0.048	-0.010	69.967	-0.076	-0.076	0.000	0.000	0.000	0.000
526	A	535	VAL	0	0.002	0.002	66.329	0.013	0.013	0.000	0.000	0.000	0.000
527	A	536	HIS	0	-0.012	-0.011	63.507	-0.063	-0.063	0.000	0.000	0.000	0.000
528	A	537	GLY	0	-0.013	-0.009	68.877	-0.010	-0.010	0.000	0.000	0.000	0.000
529	A	538	LYS	1	0.782	0.883	68.423	-4.634	-4.634	0.000	0.000	0.000	0.000
530	A	539	GLY	0	-0.009	0.003	73.637	-0.066	-0.066	0.000	0.000	0.000	0.000
531	A	540	THR	0	-0.027	-0.030	74.180	0.000	0.000	0.000	0.000	0.000	0.000
532	A	541	LEU	0	0.050	0.017	75.716	-0.055	-0.055	0.000	0.000	0.000	0.000
533	A	542	TRP	0	0.002	0.006	78.252	-0.068	-0.068	0.000	0.000	0.000	0.000
534	A	543	GLY	0	-0.017	-0.008	79.211	-0.058	-0.058	0.000	0.000	0.000	0.000
535	A	544	ARG	1	0.811	0.884	73.664	-4.264	-4.264	0.000	0.000	0.000	0.000
536	A	545	MET	0	-0.012	0.038	81.022	-0.062	-0.062	0.000	0.000	0.000	0.000
537	A	546	PRO	0	0.020	0.030	84.221	-0.009	-0.009	0.000	0.000	0.000	0.000
538	A	547	GLY	0	0.024	0.008	87.576	-0.015	-0.015	0.000	0.000	0.000	0.000
539	A	548	ASN	0	-0.001	-0.011	88.886	0.051	0.051	0.000	0.000	0.000	0.000
540	A	549	ASN	0	0.053	0.007	87.345	0.034	0.034	0.000	0.000	0.000	0.000
541	A	550	HIS	0	0.043	0.037	88.251	0.015	0.015	0.000	0.000	0.000	0.000
542	A	551	VAL	0	-0.036	-0.017	90.026	0.000	0.000	0.000	0.000	0.000	0.000
543	A	552	LYS	1	0.827	0.909	83.551	-3.769	-3.769	0.000	0.000	0.000	0.000
544	A	553	ALA	0	0.006	0.000	85.433	0.039	0.039	0.000	0.000	0.000	0.000
545	A	554	ALA	0	-0.019	-0.003	86.279	0.025	0.025	0.000	0.000	0.000	0.000
546	A	555	GLY	0	0.059	0.016	86.576	0.010	0.010	0.000	0.000	0.000	0.000
547	A	556	LEU	0	-0.001	0.001	79.390	0.026	0.026	0.000	0.000	0.000	0.000
548	A	557	ARG	1	0.844	0.910	82.764	-3.554	-3.554	0.000	0.000	0.000	0.000
549	A	558	SER	0	0.003	-0.010	84.641	0.008	0.008	0.000	0.000	0.000	0.000
550	A	559	LEU	0	-0.013	0.006	78.963	0.001	0.001	0.000	0.000	0.000	0.000
551	A	560	LEU	0	0.008	0.007	77.953	0.027	0.027	0.000	0.000	0.000	0.000
552	A	561	ALA	0	0.036	0.015	80.994	0.018	0.018	0.000	0.000	0.000	0.000
553	A	562	TYR	0	-0.025	-0.031	81.590	-0.013	-0.013	0.000	0.000	0.000	0.000
554	A	563	GLN	0	-0.056	-0.044	74.384	-0.026	-0.026	0.000	0.000	0.000	0.000
555	A	564	TRP	0	-0.051	-0.038	75.998	0.036	0.036	0.000	0.000	0.000	0.000
556	A	565	ALA	0	0.004	0.017	80.074	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	566	HIS	1	0.828	0.906	78.570	-3.997	-3.997	0.000	0.000	0.000	0.000
558	A	567	PRO	0	-0.021	-0.007	79.302	0.028	0.028	0.000	0.000	0.000	0.000
559	A	568	GLY	0	0.024	0.018	74.943	0.015	0.015	0.000	0.000	0.000	0.000
560	A	569	LYS	1	0.795	0.917	71.157	-4.281	-4.281	0.000	0.000	0.000	0.000
561	A	570	GLN	0	0.067	0.024	73.166	0.039	0.039	0.000	0.000	0.000	0.000
562	A	571	LEU	0	-0.015	0.003	66.766	0.038	0.038	0.000	0.000	0.000	0.000
563	A	572	LEU	0	-0.016	-0.008	71.312	-0.042	-0.042	0.000	0.000	0.000	0.000
564	A	573	PHE	0	0.017	0.015	65.449	0.030	0.030	0.000	0.000	0.000	0.000
565	A	574	MET	0	-0.037	0.047	65.349	-0.058	-0.058	0.000	0.000	0.000	0.000
566	A	575	GLY	0	0.032	0.025	70.490	0.022	0.022	0.000	0.000	0.000	0.000
567	A	576	GLN	0	-0.017	-0.024	73.141	-0.119	-0.119	0.000	0.000	0.000	0.000
568	A	577	GLU	-1	-0.686	-0.801	73.772	4.243	4.243	0.000	0.000	0.000	0.000
569	A	578	PHE	0	-0.003	0.004	74.018	-0.069	-0.069	0.000	0.000	0.000	0.000
570	A	579	GLY	0	-0.003	-0.003	78.263	-0.047	-0.047	0.000	0.000	0.000	0.000
571	A	580	GLN	0	-0.021	0.006	71.436	-0.030	-0.030	0.000	0.000	0.000	0.000
572	A	581	ARG	1	0.773	0.835	76.783	-3.897	-3.897	0.000	0.000	0.000	0.000
573	A	582	ALA	0	-0.017	0.012	74.501	-0.006	-0.006	0.000	0.000	0.000	0.000
574	A	583	GLU	-1	-0.787	-0.895	70.859	4.432	4.432	0.000	0.000	0.000	0.000
575	A	584	TRP	0	0.001	0.002	62.373	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	585	SER	0	-0.002	-0.008	65.920	0.031	0.031	0.000	0.000	0.000	0.000
577	A	586	GLU	-1	-0.815	-0.911	60.194	5.143	5.143	0.000	0.000	0.000	0.000
578	A	587	GLN	0	-0.088	-0.060	61.522	-0.005	-0.005	0.000	0.000	0.000	0.000
579	A	588	ARG	1	0.712	0.826	63.682	-4.481	-4.481	0.000	0.000	0.000	0.000
580	A	589	GLY	0	0.024	0.014	66.590	-0.019	-0.019	0.000	0.000	0.000	0.000
581	A	590	LEU	0	-0.038	-0.012	67.494	-0.040	-0.040	0.000	0.000	0.000	0.000
582	A	591	ASP	-1	-0.790	-0.866	70.724	4.310	4.310	0.000	0.000	0.000	0.000
583	A	592	TRP	0	0.000	-0.029	70.031	-0.105	-0.105	0.000	0.000	0.000	0.000
584	A	593	PHE	0	0.018	0.023	75.225	-0.049	-0.049	0.000	0.000	0.000	0.000
585	A	594	GLN	0	-0.033	-0.024	78.100	-0.027	-0.027	0.000	0.000	0.000	0.000
586	A	595	LEU	0	-0.044	-0.018	77.322	-0.056	-0.056	0.000	0.000	0.000	0.000
587	A	596	ASP	-1	-0.879	-0.929	79.421	3.954	3.954	0.000	0.000	0.000	0.000
588	A	597	GLU	-1	-0.838	-0.875	82.368	3.828	3.828	0.000	0.000	0.000	0.000
589	A	598	ASN	0	-0.037	-0.017	84.659	-0.014	-0.014	0.000	0.000	0.000	0.000
590	A	599	GLY	0	-0.016	-0.017	86.645	-0.037	-0.037	0.000	0.000	0.000	0.000
591	A	600	PHE	0	-0.007	-0.024	86.033	0.005	0.005	0.000	0.000	0.000	0.000
592	A	601	SER	0	0.021	0.026	80.958	-0.009	-0.009	0.000	0.000	0.000	0.000
593	A	602	ASN	0	0.024	-0.008	82.215	0.025	0.025	0.000	0.000	0.000	0.000
594	A	603	GLY	0	-0.022	-0.005	83.681	-0.005	-0.005	0.000	0.000	0.000	0.000
595	A	604	ILE	0	-0.035	-0.023	80.777	-0.016	-0.016	0.000	0.000	0.000	0.000
596	A	605	GLN	0	0.080	0.047	77.239	-0.043	-0.043	0.000	0.000	0.000	0.000
597	A	606	ARG	1	0.789	0.895	80.988	-3.644	-3.644	0.000	0.000	0.000	0.000
598	A	607	LEU	0	0.020	0.016	83.525	-0.010	-0.010	0.000	0.000	0.000	0.000
599	A	608	VAL	0	0.004	-0.001	77.276	0.003	0.003	0.000	0.000	0.000	0.000
600	A	609	ARG	1	0.870	0.945	79.480	-3.906	-3.906	0.000	0.000	0.000	0.000
601	A	610	ASP	-1	-0.817	-0.879	80.830	3.700	3.700	0.000	0.000	0.000	0.000
602	A	611	ILE	0	-0.048	-0.032	80.323	-0.016	-0.016	0.000	0.000	0.000	0.000
603	A	612	ASN	0	0.057	0.044	75.963	0.017	0.017	0.000	0.000	0.000	0.000
604	A	613	ASP	-1	-0.855	-0.901	79.548	3.873	3.873	0.000	0.000	0.000	0.000
605	A	614	ILE	0	-0.018	-0.012	81.646	-0.012	-0.012	0.000	0.000	0.000	0.000
606	A	615	TYR	0	0.015	0.009	75.762	-0.010	-0.010	0.000	0.000	0.000	0.000
607	A	616	ARG	1	0.800	0.880	75.984	-4.014	-4.014	0.000	0.000	0.000	0.000
608	A	617	CYS	0	-0.059	-0.017	79.515	0.010	0.010	0.000	0.000	0.000	0.000
609	A	618	HIS	0	-0.075	-0.049	82.711	-0.106	-0.106	0.000	0.000	0.000	0.000
610	A	619	PRO	0	0.085	0.037	81.070	0.017	0.017	0.000	0.000	0.000	0.000
611	A	620	ALA	0	-0.024	0.009	81.379	0.038	0.038	0.000	0.000	0.000	0.000
612	A	621	LEU	0	-0.050	-0.018	81.021	0.004	0.004	0.000	0.000	0.000	0.000
613	A	622	TRP	0	-0.017	-0.001	76.519	0.047	0.047	0.000	0.000	0.000	0.000
614	A	623	SER	0	-0.053	-0.034	76.947	0.031	0.031	0.000	0.000	0.000	0.000
615	A	624	LEU	0	-0.053	-0.022	78.266	0.015	0.015	0.000	0.000	0.000	0.000
616	A	625	ASP	-1	-0.751	-0.867	75.717	4.063	4.063	0.000	0.000	0.000	0.000
617	A	626	THR	0	-0.001	0.003	72.991	-0.023	-0.023	0.000	0.000	0.000	0.000
618	A	627	THR	0	-0.015	-0.012	76.077	0.001	0.001	0.000	0.000	0.000	0.000
619	A	628	PRO	0	0.020	0.013	79.405	-0.020	-0.020	0.000	0.000	0.000	0.000
620	A	629	GLU	-1	-0.929	-0.964	82.865	3.675	3.675	0.000	0.000	0.000	0.000
621	A	630	GLY	0	0.032	0.019	82.220	-0.031	-0.031	0.000	0.000	0.000	0.000
622	A	631	TYR	0	-0.031	-0.031	83.261	0.000	0.000	0.000	0.000	0.000	0.000
623	A	632	SER	0	0.005	0.009	85.425	-0.041	-0.041	0.000	0.000	0.000	0.000
624	A	633	TRP	0	0.021	0.018	85.891	-0.022	-0.022	0.000	0.000	0.000	0.000
625	A	634	ILE	0	-0.054	-0.016	90.537	-0.028	-0.028	0.000	0.000	0.000	0.000
626	A	635	ASP	-1	-0.766	-0.906	93.036	3.289	3.289	0.000	0.000	0.000	0.000
627	A	636	ALA	0	0.000	0.009	89.812	0.036	0.036	0.000	0.000	0.000	0.000
628	A	637	ASN	0	-0.041	-0.029	91.323	0.044	0.044	0.000	0.000	0.000	0.000
629	A	638	ASP	-1	-0.739	-0.811	94.114	3.234	3.234	0.000	0.000	0.000	0.000
630	A	639	SER	0	0.009	-0.005	93.424	0.002	0.002	0.000	0.000	0.000	0.000
631	A	640	ALA	0	-0.052	-0.011	94.648	0.003	0.003	0.000	0.000	0.000	0.000
632	A	641	ASN	0	-0.027	-0.037	97.654	-0.024	-0.024	0.000	0.000	0.000	0.000
633	A	642	ASN	0	-0.037	-0.030	92.241	0.052	0.052	0.000	0.000	0.000	0.000
634	A	643	VAL	0	-0.009	0.011	92.685	0.030	0.030	0.000	0.000	0.000	0.000
635	A	644	LEU	0	-0.027	-0.004	87.562	0.010	0.010	0.000	0.000	0.000	0.000
636	A	645	SER	0	0.010	-0.005	91.113	-0.011	-0.011	0.000	0.000	0.000	0.000
637	A	646	PHE	0	0.014	0.007	84.784	-0.008	-0.008	0.000	0.000	0.000	0.000
638	A	647	MET	0	-0.044	0.001	89.603	-0.022	-0.022	0.000	0.000	0.000	0.000
639	A	648	ARG	1	0.831	0.917	79.766	-3.859	-3.859	0.000	0.000	0.000	0.000
640	A	649	TYR	0	-0.023	-0.032	85.260	-0.072	-0.072	0.000	0.000	0.000	0.000
641	A	650	GLY	0	0.093	0.051	83.079	0.047	0.047	0.000	0.000	0.000	0.000
642	A	651	SER	0	-0.018	-0.015	80.684	-0.027	-0.027	0.000	0.000	0.000	0.000
643	A	652	ASP	-1	-0.815	-0.881	82.737	3.728	3.728	0.000	0.000	0.000	0.000
644	A	653	GLY	0	-0.035	-0.009	85.187	-0.047	-0.047	0.000	0.000	0.000	0.000
645	A	654	SER	0	-0.116	-0.080	85.500	-0.052	-0.052	0.000	0.000	0.000	0.000
646	A	655	VAL	0	-0.034	-0.044	87.914	0.004	0.004	0.000	0.000	0.000	0.000
647	A	656	LEU	0	-0.002	0.003	86.264	-0.023	-0.023	0.000	0.000	0.000	0.000
648	A	657	ALA	0	0.007	0.009	89.169	0.017	0.017	0.000	0.000	0.000	0.000
649	A	658	CYS	0	-0.030	-0.002	87.416	0.014	0.014	0.000	0.000	0.000	0.000
650	A	659	VAL	0	0.006	-0.015	89.739	-0.012	-0.012	0.000	0.000	0.000	0.000
651	A	660	PHE	0	0.006	0.009	86.134	0.017	0.017	0.000	0.000	0.000	0.000
652	A	661	ASN	0	0.015	-0.009	90.841	-0.020	-0.020	0.000	0.000	0.000	0.000
653	A	662	PHE	0	0.030	0.015	86.415	0.015	0.015	0.000	0.000	0.000	0.000
654	A	663	ALA	0	0.055	0.038	91.122	0.013	0.013	0.000	0.000	0.000	0.000
655	A	664	GLY	0	0.006	-0.001	93.942	0.021	0.021	0.000	0.000	0.000	0.000
656	A	665	ALA	0	-0.028	-0.019	95.397	-0.020	-0.020	0.000	0.000	0.000	0.000
657	A	666	GLU	-1	-0.794	-0.862	97.705	3.140	3.140	0.000	0.000	0.000	0.000
658	A	667	HIS	0	-0.012	0.000	96.819	-0.055	-0.055	0.000	0.000	0.000	0.000
659	A	668	ARG	1	0.801	0.849	100.973	-3.067	-3.067	0.000	0.000	0.000	0.000
660	A	669	ASP	-1	-0.912	-0.964	104.133	2.977	2.977	0.000	0.000	0.000	0.000
661	A	670	TYR	0	-0.038	-0.031	97.909	-0.009	-0.009	0.000	0.000	0.000	0.000
662	A	671	ARG	1	0.810	0.889	101.806	-2.982	-2.982	0.000	0.000	0.000	0.000
663	A	672	LEU	0	0.013	0.019	95.569	0.022	0.022	0.000	0.000	0.000	0.000
664	A	673	GLY	0	0.004	-0.001	99.129	-0.022	-0.022	0.000	0.000	0.000	0.000
665	A	674	LEU	0	0.006	-0.018	95.899	0.043	0.043	0.000	0.000	0.000	0.000
666	A	675	PRO	0	-0.032	-0.031	93.821	-0.027	-0.027	0.000	0.000	0.000	0.000
667	A	676	ARG	1	0.933	0.969	92.838	-3.373	-3.373	0.000	0.000	0.000	0.000
668	A	677	ALA	0	0.082	0.055	99.356	0.008	0.008	0.000	0.000	0.000	0.000
669	A	678	GLY	0	-0.015	-0.003	101.603	0.021	0.021	0.000	0.000	0.000	0.000
670	A	679	ARG	1	0.851	0.925	100.853	-3.100	-3.100	0.000	0.000	0.000	0.000
671	A	680	TRP	0	-0.042	-0.034	93.508	0.051	0.051	0.000	0.000	0.000	0.000
672	A	681	ARG	1	0.901	0.972	90.036	-3.493	-3.493	0.000	0.000	0.000	0.000
673	A	682	GLU	-1	-0.754	-0.896	94.720	3.311	3.311	0.000	0.000	0.000	0.000
674	A	683	VAL	0	-0.072	-0.034	89.111	0.001	0.001	0.000	0.000	0.000	0.000
675	A	684	LEU	0	0.046	0.033	86.460	0.029	0.029	0.000	0.000	0.000	0.000
676	A	685	ASN	0	-0.028	-0.032	90.344	-0.007	-0.007	0.000	0.000	0.000	0.000
677	A	686	THR	0	0.018	0.010	87.344	-0.013	-0.013	0.000	0.000	0.000	0.000
678	A	687	ASP	-1	-0.716	-0.841	89.999	3.385	3.385	0.000	0.000	0.000	0.000
679	A	688	ALA	0	0.033	0.033	92.467	-0.033	-0.033	0.000	0.000	0.000	0.000
680	A	689	THR	0	0.033	0.012	92.479	0.042	0.042	0.000	0.000	0.000	0.000
681	A	690	ILE	0	-0.010	0.004	90.199	0.017	0.017	0.000	0.000	0.000	0.000
682	A	691	TYR	0	-0.068	-0.056	87.050	0.030	0.030	0.000	0.000	0.000	0.000
683	A	692	HIS	0	-0.057	-0.028	87.912	0.066	0.066	0.000	0.000	0.000	0.000
684	A	693	GLY	0	0.030	0.023	91.115	0.026	0.026	0.000	0.000	0.000	0.000
685	A	694	SER	0	-0.074	-0.081	93.158	-0.019	-0.019	0.000	0.000	0.000	0.000
686	A	695	GLY	0	-0.043	-0.027	96.083	-0.039	-0.039	0.000	0.000	0.000	0.000
687	A	696	ILE	0	-0.053	-0.007	97.643	-0.030	-0.030	0.000	0.000	0.000	0.000
688	A	697	GLY	0	0.040	0.000	97.161	0.044	0.044	0.000	0.000	0.000	0.000
689	A	698	ASN	0	-0.062	-0.033	97.916	-0.069	-0.069	0.000	0.000	0.000	0.000
690	A	699	LEU	0	-0.013	-0.006	100.633	-0.015	-0.015	0.000	0.000	0.000	0.000
691	A	700	GLY	0	0.053	0.033	97.515	-0.012	-0.012	0.000	0.000	0.000	0.000
692	A	701	GLY	0	-0.039	-0.034	98.085	0.026	0.026	0.000	0.000	0.000	0.000
693	A	702	VAL	0	-0.009	0.010	99.175	-0.035	-0.035	0.000	0.000	0.000	0.000
694	A	703	ASP	-1	-0.841	-0.923	101.659	3.072	3.072	0.000	0.000	0.000	0.000
695	A	704	ALA	0	-0.030	-0.007	101.215	-0.012	-0.012	0.000	0.000	0.000	0.000
696	A	705	THR	0	0.012	-0.016	103.365	0.001	0.001	0.000	0.000	0.000	0.000
697	A	706	ASP	-1	-0.914	-0.963	105.521	3.007	3.007	0.000	0.000	0.000	0.000
698	A	707	ASP	-1	-0.832	-0.877	106.868	2.908	2.908	0.000	0.000	0.000	0.000
699	A	708	PRO	0	-0.030	0.003	104.560	0.032	0.032	0.000	0.000	0.000	0.000
700	A	709	TRP	0	0.007	-0.013	101.228	-0.040	-0.040	0.000	0.000	0.000	0.000
701	A	710	HIS	0	-0.016	-0.018	97.368	-0.002	-0.002	0.000	0.000	0.000	0.000
702	A	711	GLY	0	-0.010	0.003	98.289	0.033	0.033	0.000	0.000	0.000	0.000
703	A	712	ARG	1	0.807	0.892	92.423	-3.353	-3.353	0.000	0.000	0.000	0.000
704	A	713	PRO	0	-0.013	-0.016	99.498	-0.029	-0.029	0.000	0.000	0.000	0.000
705	A	714	ALA	0	0.016	0.020	101.713	-0.035	-0.035	0.000	0.000	0.000	0.000
706	A	715	SER	0	0.007	-0.016	101.574	0.029	0.029	0.000	0.000	0.000	0.000
707	A	716	ALA	0	0.013	0.029	100.808	-0.027	-0.027	0.000	0.000	0.000	0.000
708	A	717	VAL	0	-0.024	-0.008	102.825	0.008	0.008	0.000	0.000	0.000	0.000
709	A	718	LEU	0	-0.027	-0.005	98.480	-0.003	-0.003	0.000	0.000	0.000	0.000
710	A	719	VAL	0	-0.020	-0.009	100.329	-0.017	-0.017	0.000	0.000	0.000	0.000
711	A	720	LEU	0	0.017	0.018	95.618	0.034	0.034	0.000	0.000	0.000	0.000
712	A	721	PRO	0	0.053	0.016	94.920	-0.022	-0.022	0.000	0.000	0.000	0.000
713	A	722	PRO	0	-0.028	0.027	95.475	0.017	0.017	0.000	0.000	0.000	0.000
714	A	723	THR	0	-0.055	-0.043	89.460	0.029	0.029	0.000	0.000	0.000	0.000
715	A	724	SER	0	-0.046	-0.021	90.317	0.044	0.044	0.000	0.000	0.000	0.000
716	A	725	ALA	0	0.031	0.006	88.226	0.015	0.015	0.000	0.000	0.000	0.000
717	A	726	LEU	0	-0.040	-0.011	90.208	-0.015	-0.015	0.000	0.000	0.000	0.000
718	A	727	TRP	0	0.010	0.002	82.785	0.017	0.017	0.000	0.000	0.000	0.000
719	A	728	LEU	0	-0.002	-0.005	90.525	-0.030	-0.030	0.000	0.000	0.000	0.000
720	A	729	THR	0	0.047	0.034	90.322	0.028	0.028	0.000	0.000	0.000	0.000
721	A	730	PRO	0	-0.027	-0.009	93.038	-0.035	-0.035	0.000	0.000	0.000	0.000
722	A	731	ALA	0	-0.023	-0.010	95.268	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)