FMO DATABASE

FMODB ID: 98342

Calculation Name: 1ZVU-A-Xray372

Preferred Name: Topoisomerase IV subunit A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZVU

Chain ID: A

ChEMBL ID: CHEMBL1895

UniProt ID: P0AFI2

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	688
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13580865.690524
FMO2-HF: Nuclear repulsion	13310059.581982
FMO2-HF: Total energy	-270806.108542
FMO2-MP2: Total energy	-271590.881998

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:28:ASP)

Summations of interaction energy for fragment #1(A:28:ASP)

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.
16.164	21.403	0.056	-2.8	-2.495	0.019

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.877 / q_NPA : -0.947

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	30	ALA	0	-0.063	-0.012	3.366	-19.026	-14.310	0.046	-2.655	-2.107	0.019
4	A	31	LEU	0	-0.041	-0.025	5.379	-0.315	-0.301	-0.001	-0.005	-0.008	0.000
5	A	32	PRO	0	0.031	0.015	8.364	0.361	0.361	0.000	0.000	0.000	0.000
6	A	33	PHE	0	-0.056	-0.010	10.013	-0.729	-0.729	0.000	0.000	0.000	0.000
7	A	34	ILE	0	0.025	0.021	13.274	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	35	GLY	0	0.020	0.001	16.530	-0.689	-0.689	0.000	0.000	0.000	0.000
9	A	36	ASP	-1	-0.716	-0.876	14.364	17.768	17.768	0.000	0.000	0.000	0.000
10	A	37	GLY	0	-0.016	-0.009	13.492	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	38	LEU	0	-0.008	-0.004	10.359	0.878	0.878	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.945	0.965	4.262	-41.229	-41.081	-0.001	-0.029	-0.118	0.000
13	A	40	PRO	0	-0.009	-0.026	6.519	-1.783	-1.783	0.000	0.000	0.000	0.000
14	A	41	VAL	0	0.048	0.031	3.902	-2.088	-1.987	0.000	-0.020	-0.081	0.000
15	A	42	GLN	0	0.071	0.032	7.079	-0.839	-0.839	0.000	0.000	0.000	0.000
16	A	43	ARG	1	0.868	0.935	9.073	-22.225	-22.225	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.964	0.990	9.818	-24.041	-24.041	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.004	0.003	8.918	-1.181	-1.181	0.000	0.000	0.000	0.000
19	A	46	VAL	0	0.027	0.006	12.583	-1.092	-1.092	0.000	0.000	0.000	0.000
20	A	47	TYR	0	0.032	0.006	14.910	-1.033	-1.033	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.012	0.025	15.691	-0.881	-0.881	0.000	0.000	0.000	0.000
22	A	49	MET	0	-0.057	-0.021	16.857	-0.407	-0.407	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.042	-0.051	19.171	-0.719	-0.719	0.000	0.000	0.000	0.000
24	A	51	GLU	-1	-0.910	-0.965	21.191	10.192	10.192	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.063	-0.035	22.718	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.043	0.048	21.752	0.502	0.502	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.122	-0.057	22.365	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	65	ARG	1	0.916	0.937	24.187	-10.167	-10.167	0.000	0.000	0.000	0.000
29	A	66	THR	0	-0.040	0.015	21.723	-0.364	-0.364	0.000	0.000	0.000	0.000
30	A	67	VAL	0	0.044	0.010	17.370	0.069	0.069	0.000	0.000	0.000	0.000
31	A	68	GLY	0	0.003	-0.004	17.694	0.575	0.575	0.000	0.000	0.000	0.000
32	A	69	ASP	-1	-0.884	-0.955	18.511	12.383	12.383	0.000	0.000	0.000	0.000
33	A	70	VAL	0	-0.046	-0.013	18.195	0.022	0.022	0.000	0.000	0.000	0.000
34	A	71	LEU	0	0.029	-0.005	13.033	0.260	0.260	0.000	0.000	0.000	0.000
35	A	72	GLY	0	-0.017	-0.004	15.027	0.775	0.775	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.911	0.968	16.796	-12.358	-12.358	0.000	0.000	0.000	0.000
37	A	74	TYR	0	-0.005	-0.014	14.805	-0.549	-0.549	0.000	0.000	0.000	0.000
38	A	75	HIS	0	-0.004	-0.003	8.487	1.835	1.835	0.000	0.000	0.000	0.000
39	A	76	PRO	0	0.019	0.022	10.592	-1.181	-1.181	0.000	0.000	0.000	0.000
40	A	77	HIS	0	0.020	-0.003	12.916	0.860	0.860	0.000	0.000	0.000	0.000
41	A	78	GLY	0	-0.034	-0.018	14.008	0.370	0.370	0.000	0.000	0.000	0.000
42	A	79	ASP	-1	-0.859	-0.933	7.926	30.985	30.985	0.000	0.000	0.000	0.000
43	A	80	SER	0	0.040	0.019	6.468	-1.311	-1.311	0.000	0.000	0.000	0.000
44	A	81	ALA	0	0.016	0.010	3.485	0.059	0.286	0.013	-0.090	-0.150	0.000
45	A	82	CYS	0	-0.039	-0.026	5.389	-1.694	-1.661	-0.001	-0.001	-0.031	0.000
46	A	83	TYR	0	-0.016	-0.007	8.001	-2.074	-2.074	0.000	0.000	0.000	0.000
47	A	84	GLU	-1	-0.862	-0.932	5.789	35.395	35.395	0.000	0.000	0.000	0.000
48	A	85	ALA	0	-0.080	-0.041	5.559	-1.413	-1.413	0.000	0.000	0.000	0.000
49	A	86	MET	0	-0.051	-0.024	7.457	-1.714	-1.714	0.000	0.000	0.000	0.000
50	A	87	VAL	0	0.052	0.020	11.055	-1.402	-1.402	0.000	0.000	0.000	0.000
51	A	88	LEU	0	-0.021	-0.012	8.006	-1.316	-1.316	0.000	0.000	0.000	0.000
52	A	89	MET	0	-0.072	-0.050	10.758	-0.711	-0.711	0.000	0.000	0.000	0.000
53	A	90	ALA	0	-0.023	0.023	13.159	-1.051	-1.051	0.000	0.000	0.000	0.000
54	A	91	GLN	0	-0.014	-0.003	15.419	-1.411	-1.411	0.000	0.000	0.000	0.000
55	A	92	PRO	0	0.026	0.008	16.917	0.330	0.330	0.000	0.000	0.000	0.000
56	A	93	PHE	0	-0.005	-0.027	18.596	0.125	0.125	0.000	0.000	0.000	0.000
57	A	94	SER	0	-0.010	0.017	13.469	0.386	0.386	0.000	0.000	0.000	0.000
58	A	95	TYR	0	0.011	0.010	10.247	1.381	1.381	0.000	0.000	0.000	0.000
59	A	96	ARG	1	0.763	0.882	15.877	-12.850	-12.850	0.000	0.000	0.000	0.000
60	A	97	TYR	0	-0.018	-0.012	17.974	-0.705	-0.705	0.000	0.000	0.000	0.000
61	A	98	PRO	0	0.048	0.039	16.788	0.606	0.606	0.000	0.000	0.000	0.000
62	A	99	LEU	0	0.039	0.060	13.129	-0.609	-0.609	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.008	-0.003	16.170	-0.313	-0.313	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.925	-0.934	18.199	11.935	11.935	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.022	0.011	19.394	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	103	GLN	0	-0.082	-0.057	20.144	-0.912	-0.912	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.027	0.017	23.052	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.027	-0.033	21.700	0.347	0.347	0.000	0.000	0.000	0.000
69	A	106	TRP	0	-0.007	-0.024	16.235	0.518	0.518	0.000	0.000	0.000	0.000
70	A	107	GLY	0	0.044	0.008	16.737	0.563	0.563	0.000	0.000	0.000	0.000
71	A	108	ALA	0	-0.064	-0.016	17.445	0.294	0.294	0.000	0.000	0.000	0.000
72	A	109	PRO	0	0.000	0.019	15.588	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.895	-0.942	10.689	24.342	24.342	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.903	-0.952	11.935	19.939	19.939	0.000	0.000	0.000	0.000
75	A	112	PRO	0	-0.036	-0.017	14.561	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	113	LYS	1	0.919	0.958	15.922	-14.253	-14.253	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.002	0.004	17.387	0.555	0.555	0.000	0.000	0.000	0.000
78	A	115	PHE	0	0.086	0.030	12.840	-0.793	-0.793	0.000	0.000	0.000	0.000
79	A	116	ALA	0	-0.002	-0.007	18.659	-0.402	-0.402	0.000	0.000	0.000	0.000
80	A	117	ALA	0	-0.052	-0.018	21.807	-0.548	-0.548	0.000	0.000	0.000	0.000
81	A	118	MET	0	-0.003	0.020	17.853	-0.312	-0.312	0.000	0.000	0.000	0.000
82	A	119	ARG	1	0.994	0.991	22.764	-9.657	-9.657	0.000	0.000	0.000	0.000
83	A	120	TYR	0	-0.005	0.001	21.980	0.024	0.024	0.000	0.000	0.000	0.000
84	A	121	THR	0	-0.004	-0.014	23.219	0.167	0.167	0.000	0.000	0.000	0.000
85	A	122	GLU	-1	-0.893	-0.956	22.853	11.441	11.441	0.000	0.000	0.000	0.000
86	A	123	SER	0	0.008	0.020	17.887	0.339	0.339	0.000	0.000	0.000	0.000
87	A	124	ARG	1	0.933	0.973	20.764	-10.950	-10.950	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.028	0.013	17.505	0.375	0.375	0.000	0.000	0.000	0.000
89	A	126	SER	0	-0.030	-0.053	19.861	-0.542	-0.542	0.000	0.000	0.000	0.000
90	A	127	LYS	1	1.014	0.984	21.750	-9.777	-9.777	0.000	0.000	0.000	0.000
91	A	128	TYR	0	0.001	-0.015	17.906	-0.394	-0.394	0.000	0.000	0.000	0.000
92	A	129	SER	0	0.045	0.011	18.779	0.374	0.374	0.000	0.000	0.000	0.000
93	A	130	GLU	-1	-0.902	-0.925	20.378	10.524	10.524	0.000	0.000	0.000	0.000
94	A	131	LEU	0	-0.029	-0.017	21.707	-0.216	-0.216	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.008	-0.023	16.085	0.069	0.069	0.000	0.000	0.000	0.000
96	A	133	LEU	0	0.021	-0.001	18.351	0.164	0.164	0.000	0.000	0.000	0.000
97	A	134	SER	0	-0.016	0.009	21.876	-0.375	-0.375	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.740	-0.838	24.794	10.213	10.213	0.000	0.000	0.000	0.000
99	A	136	LEU	0	0.024	0.035	20.614	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	137	GLY	0	-0.001	0.008	24.489	0.044	0.044	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.050	-0.046	27.399	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.027	0.003	27.956	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.036	-0.052	24.795	0.155	0.155	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.035	0.019	20.610	0.337	0.337	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.880	-0.922	20.745	12.349	12.349	0.000	0.000	0.000	0.000
106	A	143	TRP	0	0.005	0.008	20.219	0.742	0.742	0.000	0.000	0.000	0.000
107	A	144	VAL	0	-0.028	-0.011	16.150	-0.303	-0.303	0.000	0.000	0.000	0.000
108	A	145	PRO	0	-0.029	-0.016	17.982	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	146	ASN	0	0.014	0.004	16.601	1.051	1.051	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.025	-0.020	13.025	0.464	0.464	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.834	-0.890	14.738	14.942	14.942	0.000	0.000	0.000	0.000
112	A	149	GLY	0	-0.055	-0.026	17.997	-0.675	-0.675	0.000	0.000	0.000	0.000
113	A	150	THR	0	-0.048	-0.026	20.554	-0.892	-0.892	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.050	-0.044	20.289	-0.544	-0.544	0.000	0.000	0.000	0.000
115	A	152	GLN	0	-0.014	-0.012	20.313	0.051	0.051	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.896	-0.964	13.828	18.291	18.291	0.000	0.000	0.000	0.000
117	A	154	PRO	0	-0.009	0.009	16.770	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.935	0.965	15.985	-15.295	-15.295	0.000	0.000	0.000	0.000
119	A	156	MET	0	-0.074	-0.014	15.145	1.151	1.151	0.000	0.000	0.000	0.000
120	A	157	LEU	0	0.027	0.001	15.694	-0.511	-0.511	0.000	0.000	0.000	0.000
121	A	158	PRO	0	-0.011	0.005	18.403	0.196	0.196	0.000	0.000	0.000	0.000
122	A	159	ALA	0	-0.013	-0.007	18.849	-0.385	-0.385	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.826	0.914	20.967	-10.743	-10.743	0.000	0.000	0.000	0.000
124	A	161	LEU	0	0.016	-0.003	22.549	-0.356	-0.356	0.000	0.000	0.000	0.000
125	A	162	PRO	0	0.037	0.027	20.276	0.563	0.563	0.000	0.000	0.000	0.000
126	A	163	ASN	0	0.076	0.039	14.359	-0.632	-0.632	0.000	0.000	0.000	0.000
127	A	164	ILE	0	-0.004	0.009	14.374	0.599	0.599	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.029	-0.002	15.726	0.604	0.604	0.000	0.000	0.000	0.000
129	A	166	LEU	0	-0.017	0.012	18.463	0.019	0.019	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.020	-0.038	14.212	-0.290	-0.290	0.000	0.000	0.000	0.000
131	A	168	GLY	0	-0.006	0.015	13.961	0.292	0.292	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.099	-0.046	9.304	0.622	0.622	0.000	0.000	0.000	0.000
133	A	170	THR	0	0.090	0.024	7.614	-1.147	-1.147	0.000	0.000	0.000	0.000
134	A	171	GLY	0	-0.001	-0.003	9.007	1.952	1.952	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.055	-0.015	10.056	-0.841	-0.841	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.055	0.037	8.513	-0.845	-0.845	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.017	-0.012	9.863	-2.074	-2.074	0.000	0.000	0.000	0.000
138	A	175	GLY	0	-0.045	-0.006	9.148	1.914	1.914	0.000	0.000	0.000	0.000
139	A	176	MET	0	0.043	0.026	4.922	4.802	4.802	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.049	-0.034	7.754	-2.546	-2.546	0.000	0.000	0.000	0.000
141	A	178	THR	0	-0.086	-0.066	8.687	-2.975	-2.975	0.000	0.000	0.000	0.000
142	A	179	ASP	-1	-0.909	-0.950	10.370	26.290	26.290	0.000	0.000	0.000	0.000
143	A	180	ILE	0	-0.022	0.000	12.663	-1.570	-1.570	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.052	0.033	14.422	0.464	0.464	0.000	0.000	0.000	0.000
145	A	182	PRO	0	0.036	0.042	16.697	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	183	HIS	0	0.025	0.035	18.247	-0.914	-0.914	0.000	0.000	0.000	0.000
147	A	184	ASN	0	0.062	0.028	21.631	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	185	LEU	0	-0.011	-0.014	23.560	-0.108	-0.108	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.913	0.956	24.846	-9.556	-9.556	0.000	0.000	0.000	0.000
150	A	187	GLU	-1	-0.774	-0.840	27.081	10.457	10.457	0.000	0.000	0.000	0.000
151	A	188	VAL	0	0.034	0.011	22.811	-0.140	-0.140	0.000	0.000	0.000	0.000
152	A	189	ALA	0	-0.009	-0.002	26.124	-0.137	-0.137	0.000	0.000	0.000	0.000
153	A	190	GLN	0	0.006	-0.014	28.014	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	191	ALA	0	0.014	0.021	27.888	-0.238	-0.238	0.000	0.000	0.000	0.000
155	A	192	ALA	0	0.007	-0.004	26.820	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	193	ILE	0	-0.053	-0.035	28.821	-0.237	-0.237	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.024	0.010	32.286	-0.221	-0.221	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.022	0.017	28.578	-0.189	-0.189	0.000	0.000	0.000	0.000
159	A	196	ILE	0	-0.104	-0.039	30.903	-0.113	-0.113	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.918	-0.961	33.643	7.853	7.853	0.000	0.000	0.000	0.000
161	A	198	GLN	0	-0.061	-0.046	35.760	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	199	PRO	0	0.056	0.056	33.197	0.150	0.150	0.000	0.000	0.000	0.000
163	A	200	LYS	1	0.883	0.933	33.492	-8.018	-8.018	0.000	0.000	0.000	0.000
164	A	201	THR	0	-0.028	-0.010	33.306	-0.192	-0.192	0.000	0.000	0.000	0.000
165	A	202	THR	0	-0.003	-0.013	33.316	0.314	0.314	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.028	-0.001	28.416	0.041	0.041	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.847	-0.942	31.720	9.203	9.203	0.000	0.000	0.000	0.000
168	A	205	GLN	0	0.074	0.050	34.319	0.041	0.041	0.000	0.000	0.000	0.000
169	A	206	LEU	0	0.009	0.006	28.432	0.010	0.010	0.000	0.000	0.000	0.000
170	A	207	LEU	0	-0.048	-0.016	27.757	0.242	0.242	0.000	0.000	0.000	0.000
171	A	208	ASP	-1	-0.934	-0.939	31.196	8.556	8.556	0.000	0.000	0.000	0.000
172	A	209	ILE	0	-0.128	-0.059	30.436	-0.163	-0.163	0.000	0.000	0.000	0.000
173	A	210	VAL	0	-0.056	-0.051	25.386	0.124	0.124	0.000	0.000	0.000	0.000
174	A	211	GLN	0	-0.011	-0.016	28.608	0.014	0.014	0.000	0.000	0.000	0.000
175	A	212	GLY	0	0.026	0.007	25.523	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	213	PRO	0	-0.036	-0.007	20.956	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	214	ASP	-1	-0.774	-0.912	21.978	11.097	11.097	0.000	0.000	0.000	0.000
178	A	215	TYR	0	0.071	0.028	17.583	0.848	0.848	0.000	0.000	0.000	0.000
179	A	216	PRO	0	-0.030	0.002	18.759	-0.629	-0.629	0.000	0.000	0.000	0.000
180	A	217	THR	0	-0.065	-0.066	22.026	-0.152	-0.152	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.900	-0.939	24.617	9.748	9.748	0.000	0.000	0.000	0.000
182	A	219	ALA	0	-0.046	-0.012	25.733	-0.360	-0.360	0.000	0.000	0.000	0.000
183	A	220	GLU	-1	-0.792	-0.900	27.179	9.490	9.490	0.000	0.000	0.000	0.000
184	A	221	ILE	0	-0.039	-0.020	24.137	0.425	0.425	0.000	0.000	0.000	0.000
185	A	222	ILE	0	0.028	0.004	27.310	-0.264	-0.264	0.000	0.000	0.000	0.000
186	A	223	THR	0	-0.048	-0.016	25.965	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.099	0.055	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	225	ARG	1	1.055	1.011	30.234	-9.041	-9.041	0.000	0.000	0.000	0.000
189	A	226	ALA	0	0.002	0.007	31.491	0.094	0.094	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.927	-0.984	28.569	10.922	10.922	0.000	0.000	0.000	0.000
191	A	228	ILE	0	-0.032	-0.020	26.054	0.503	0.503	0.000	0.000	0.000	0.000
192	A	229	ARG	1	0.908	0.963	27.013	-9.555	-9.555	0.000	0.000	0.000	0.000
193	A	230	LYS	1	0.911	0.951	28.025	-10.129	-10.129	0.000	0.000	0.000	0.000
194	A	231	ILE	0	-0.028	0.009	21.969	0.321	0.321	0.000	0.000	0.000	0.000
195	A	232	TYR	0	-0.030	-0.068	21.889	0.385	0.385	0.000	0.000	0.000	0.000
196	A	233	GLU	-1	-0.947	-0.969	25.231	10.989	10.989	0.000	0.000	0.000	0.000
197	A	234	ASN	0	-0.015	0.005	24.374	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	235	GLY	0	0.037	0.020	21.124	0.601	0.601	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.881	0.931	19.376	-14.766	-14.766	0.000	0.000	0.000	0.000
200	A	237	GLY	0	0.017	0.001	19.974	-0.939	-0.939	0.000	0.000	0.000	0.000
201	A	238	SER	0	-0.079	-0.037	19.976	0.735	0.735	0.000	0.000	0.000	0.000
202	A	239	VAL	0	0.058	0.029	21.234	-0.612	-0.612	0.000	0.000	0.000	0.000
203	A	240	ARG	1	0.879	0.947	22.180	-11.494	-11.494	0.000	0.000	0.000	0.000
204	A	241	MET	0	-0.026	-0.003	22.704	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.849	0.924	25.425	-9.543	-9.543	0.000	0.000	0.000	0.000
206	A	243	ALA	0	0.001	0.002	28.170	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.006	0.021	29.145	-0.254	-0.254	0.000	0.000	0.000	0.000
208	A	245	TRP	0	-0.039	-0.022	32.188	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	246	LYS	1	0.966	0.990	35.246	-8.035	-8.035	0.000	0.000	0.000	0.000
210	A	247	LYS	1	0.853	0.889	38.999	-7.184	-7.184	0.000	0.000	0.000	0.000
211	A	248	GLU	-1	-0.901	-0.949	41.178	7.397	7.397	0.000	0.000	0.000	0.000
212	A	249	ASP	-1	-0.916	-0.968	43.464	6.643	6.643	0.000	0.000	0.000	0.000
213	A	250	GLY	0	0.011	0.027	46.323	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	251	ALA	0	-0.028	-0.014	41.224	0.072	0.072	0.000	0.000	0.000	0.000
215	A	252	VAL	0	-0.033	-0.024	36.525	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	253	VAL	0	-0.006	0.002	36.306	0.101	0.101	0.000	0.000	0.000	0.000
217	A	254	ILE	0	-0.029	-0.022	30.376	0.012	0.012	0.000	0.000	0.000	0.000
218	A	255	SER	0	0.031	0.012	32.527	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.002	0.010	28.446	0.191	0.191	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.046	0.013	24.844	-0.171	-0.171	0.000	0.000	0.000	0.000
221	A	258	PRO	0	-0.036	-0.006	22.940	0.174	0.174	0.000	0.000	0.000	0.000
222	A	259	HIS	0	0.099	0.036	15.596	-0.571	-0.571	0.000	0.000	0.000	0.000
223	A	260	GLN	0	0.008	0.018	13.004	0.378	0.378	0.000	0.000	0.000	0.000
224	A	261	VAL	0	-0.012	0.017	18.266	0.601	0.601	0.000	0.000	0.000	0.000
225	A	262	SER	0	0.026	0.010	20.985	-0.584	-0.584	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.111	0.034	22.708	-0.155	-0.155	0.000	0.000	0.000	0.000
227	A	264	ALA	0	0.019	-0.001	24.315	-0.163	-0.163	0.000	0.000	0.000	0.000
228	A	265	ARG	1	0.861	0.942	21.854	-13.880	-13.880	0.000	0.000	0.000	0.000
229	A	266	VAL	0	0.032	-0.003	24.359	-0.198	-0.198	0.000	0.000	0.000	0.000
230	A	267	LEU	0	0.029	0.011	27.017	-0.321	-0.321	0.000	0.000	0.000	0.000
231	A	268	GLU	-1	-0.914	-0.951	26.516	10.715	10.715	0.000	0.000	0.000	0.000
232	A	269	GLN	0	-0.042	-0.025	25.038	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	270	ILE	0	0.035	0.008	28.930	-0.267	-0.267	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.074	0.047	31.781	-0.328	-0.328	0.000	0.000	0.000	0.000
235	A	272	ALA	0	-0.051	-0.026	30.344	-0.245	-0.245	0.000	0.000	0.000	0.000
236	A	273	GLN	0	-0.017	-0.023	31.405	-0.542	-0.542	0.000	0.000	0.000	0.000
237	A	274	MET	0	0.046	0.032	34.365	-0.250	-0.250	0.000	0.000	0.000	0.000
238	A	275	ARG	1	0.910	0.963	30.537	-9.989	-9.989	0.000	0.000	0.000	0.000
239	A	276	ASN	0	-0.064	-0.009	34.165	-0.226	-0.226	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.952	0.996	37.278	-7.347	-7.347	0.000	0.000	0.000	0.000
241	A	278	LYS	1	0.827	0.894	36.032	-8.328	-8.328	0.000	0.000	0.000	0.000
242	A	279	LEU	0	0.076	0.026	35.670	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	280	PRO	0	0.030	0.014	39.079	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	281	MET	0	-0.065	-0.030	39.849	-0.179	-0.179	0.000	0.000	0.000	0.000
245	A	282	VAL	0	-0.035	-0.017	38.141	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	283	ASP	-1	-0.957	-0.957	41.294	6.981	6.981	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.853	-0.927	40.228	7.784	7.784	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.108	-0.071	33.140	0.107	0.107	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.929	0.974	36.190	-7.575	-7.575	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.891	-0.930	31.099	9.868	9.868	0.000	0.000	0.000	0.000
251	A	288	GLU	-1	-0.909	-0.954	33.893	7.716	7.716	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.016	-0.026	30.917	-0.070	-0.070	0.000	0.000	0.000	0.000
253	A	290	ASP	-1	-0.857	-0.950	32.958	8.331	8.331	0.000	0.000	0.000	0.000
254	A	291	HIS	0	-0.109	-0.050	32.071	0.441	0.441	0.000	0.000	0.000	0.000
255	A	292	GLU	-1	-0.970	-0.956	33.575	7.717	7.717	0.000	0.000	0.000	0.000
256	A	293	ASN	0	-0.044	-0.052	34.454	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.004	0.014	29.148	0.061	0.061	0.000	0.000	0.000	0.000
258	A	295	THR	0	-0.008	-0.008	27.253	0.375	0.375	0.000	0.000	0.000	0.000
259	A	296	ARG	1	0.827	0.928	30.069	-7.929	-7.929	0.000	0.000	0.000	0.000
260	A	297	LEU	0	-0.016	-0.005	29.223	0.050	0.050	0.000	0.000	0.000	0.000
261	A	298	VAL	0	-0.006	0.001	33.802	-0.114	-0.114	0.000	0.000	0.000	0.000
262	A	299	ILE	0	-0.003	-0.011	33.998	0.100	0.100	0.000	0.000	0.000	0.000
263	A	300	VAL	0	0.000	-0.002	38.058	-0.165	-0.165	0.000	0.000	0.000	0.000
264	A	301	PRO	0	0.031	0.020	41.723	0.064	0.064	0.000	0.000	0.000	0.000
265	A	302	ARG	1	0.970	0.975	43.575	-6.971	-6.971	0.000	0.000	0.000	0.000
266	A	303	SER	0	-0.013	-0.013	46.531	-0.099	-0.099	0.000	0.000	0.000	0.000
267	A	304	ASN	0	0.016	0.009	48.040	0.133	0.133	0.000	0.000	0.000	0.000
268	A	305	ARG	1	0.883	0.936	49.522	-5.988	-5.988	0.000	0.000	0.000	0.000
269	A	306	VAL	0	0.026	0.027	43.907	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.862	-0.938	44.756	7.179	7.179	0.000	0.000	0.000	0.000
271	A	308	MET	0	0.035	0.003	39.670	0.094	0.094	0.000	0.000	0.000	0.000
272	A	309	ASP	-1	-0.795	-0.867	39.861	7.708	7.708	0.000	0.000	0.000	0.000
273	A	310	GLN	0	0.019	0.011	39.328	0.119	0.119	0.000	0.000	0.000	0.000
274	A	311	VAL	0	-0.047	-0.023	37.751	0.199	0.199	0.000	0.000	0.000	0.000
275	A	312	MET	0	-0.012	0.000	35.706	0.352	0.352	0.000	0.000	0.000	0.000
276	A	313	ASN	0	0.001	-0.012	34.599	0.420	0.420	0.000	0.000	0.000	0.000
277	A	314	HIS	0	0.016	0.026	34.964	0.065	0.065	0.000	0.000	0.000	0.000
278	A	315	LEU	0	0.019	0.007	32.363	0.303	0.303	0.000	0.000	0.000	0.000
279	A	316	PHE	0	-0.008	-0.002	29.954	0.380	0.380	0.000	0.000	0.000	0.000
280	A	317	ALA	0	0.031	0.019	29.213	0.365	0.365	0.000	0.000	0.000	0.000
281	A	318	THR	0	-0.090	-0.064	29.298	0.185	0.185	0.000	0.000	0.000	0.000
282	A	319	THR	0	-0.080	-0.042	27.429	0.151	0.151	0.000	0.000	0.000	0.000
283	A	320	ASP	-1	-0.813	-0.901	22.122	14.054	14.054	0.000	0.000	0.000	0.000
284	A	321	LEU	0	-0.029	-0.018	24.834	0.186	0.186	0.000	0.000	0.000	0.000
285	A	322	GLU	-1	-0.790	-0.910	26.504	10.389	10.389	0.000	0.000	0.000	0.000
286	A	323	LYS	1	0.934	0.988	18.138	-15.859	-15.859	0.000	0.000	0.000	0.000
287	A	324	SER	0	-0.011	-0.012	21.406	-0.403	-0.403	0.000	0.000	0.000	0.000
288	A	325	TYR	0	-0.014	-0.038	17.181	0.515	0.515	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.925	0.966	14.581	-22.488	-22.488	0.000	0.000	0.000	0.000
290	A	327	ILE	0	0.043	0.024	16.238	0.560	0.560	0.000	0.000	0.000	0.000
291	A	328	ASN	0	-0.048	-0.033	13.260	-1.742	-1.742	0.000	0.000	0.000	0.000
292	A	329	LEU	0	0.044	0.052	14.424	1.614	1.614	0.000	0.000	0.000	0.000
293	A	330	ASN	0	-0.037	-0.028	12.075	-2.182	-2.182	0.000	0.000	0.000	0.000
294	A	331	MET	0	-0.009	0.002	12.410	1.241	1.241	0.000	0.000	0.000	0.000
295	A	332	ILE	0	-0.009	0.000	10.503	-0.342	-0.342	0.000	0.000	0.000	0.000
296	A	333	GLY	0	0.021	0.004	14.261	-0.622	-0.622	0.000	0.000	0.000	0.000
297	A	334	LEU	0	-0.011	-0.017	17.791	0.482	0.482	0.000	0.000	0.000	0.000
298	A	335	ASP	-1	-0.898	-0.946	20.098	15.099	15.099	0.000	0.000	0.000	0.000
299	A	336	GLY	0	-0.056	-0.030	16.860	0.039	0.039	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.920	0.964	16.353	-13.480	-13.480	0.000	0.000	0.000	0.000
301	A	338	PRO	0	-0.022	-0.015	13.276	0.053	0.053	0.000	0.000	0.000	0.000
302	A	339	ALA	0	-0.003	-0.008	15.133	-0.999	-0.999	0.000	0.000	0.000	0.000
303	A	340	VAL	0	-0.033	-0.007	16.916	0.399	0.399	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.848	0.913	18.011	-16.713	-16.713	0.000	0.000	0.000	0.000
305	A	342	ASN	0	0.064	0.030	20.772	0.746	0.746	0.000	0.000	0.000	0.000
306	A	343	LEU	0	0.011	0.020	22.877	0.301	0.301	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.048	0.015	24.223	0.007	0.007	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.888	-0.924	23.508	12.968	12.968	0.000	0.000	0.000	0.000
309	A	346	ILE	0	-0.017	-0.017	19.215	0.123	0.123	0.000	0.000	0.000	0.000
310	A	347	LEU	0	0.033	0.004	21.941	0.112	0.112	0.000	0.000	0.000	0.000
311	A	348	SER	0	-0.047	-0.046	24.534	-0.447	-0.447	0.000	0.000	0.000	0.000
312	A	349	GLU	-1	-0.791	-0.888	20.802	14.632	14.632	0.000	0.000	0.000	0.000
313	A	350	TRP	0	-0.012	0.000	20.126	-0.323	-0.323	0.000	0.000	0.000	0.000
314	A	351	LEU	0	0.010	0.009	22.793	-0.241	-0.241	0.000	0.000	0.000	0.000
315	A	352	VAL	0	-0.046	-0.007	25.069	-0.342	-0.342	0.000	0.000	0.000	0.000
316	A	353	PHE	0	0.065	0.039	20.107	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	354	ARG	1	0.821	0.936	24.072	-11.094	-11.094	0.000	0.000	0.000	0.000
318	A	355	ARG	1	0.888	0.914	25.684	-9.638	-9.638	0.000	0.000	0.000	0.000
319	A	356	ASP	-1	-0.931	-0.951	25.679	10.937	10.937	0.000	0.000	0.000	0.000
320	A	357	THR	0	-0.001	-0.027	24.145	-0.104	-0.104	0.000	0.000	0.000	0.000
321	A	358	VAL	0	-0.003	-0.006	26.369	-0.265	-0.265	0.000	0.000	0.000	0.000
322	A	359	ARG	1	0.865	0.930	29.808	-9.131	-9.131	0.000	0.000	0.000	0.000
323	A	360	ARG	1	0.841	0.906	24.711	-11.977	-11.977	0.000	0.000	0.000	0.000
324	A	361	ARG	1	0.805	0.906	29.321	-9.768	-9.768	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.042	-0.025	30.743	-0.253	-0.253	0.000	0.000	0.000	0.000
326	A	363	ASN	0	0.086	0.027	33.265	-0.493	-0.493	0.000	0.000	0.000	0.000
327	A	364	TYR	0	-0.004	0.034	31.401	-0.307	-0.307	0.000	0.000	0.000	0.000
328	A	365	ARG	1	0.808	0.903	33.567	-7.687	-7.687	0.000	0.000	0.000	0.000
329	A	366	LEU	0	0.011	-0.014	36.498	-0.228	-0.228	0.000	0.000	0.000	0.000
330	A	367	GLU	-1	-0.888	-0.956	36.426	7.662	7.662	0.000	0.000	0.000	0.000
331	A	368	LYS	1	0.895	0.953	34.314	-8.613	-8.613	0.000	0.000	0.000	0.000
332	A	369	VAL	0	-0.028	-0.002	39.029	-0.146	-0.146	0.000	0.000	0.000	0.000
333	A	370	LEU	0	0.006	-0.013	40.718	-0.199	-0.199	0.000	0.000	0.000	0.000
334	A	371	LYS	1	0.950	0.992	39.027	-7.878	-7.878	0.000	0.000	0.000	0.000
335	A	372	ARG	1	0.839	0.920	43.564	-6.510	-6.510	0.000	0.000	0.000	0.000
336	A	373	LEU	0	0.007	-0.003	45.561	-0.152	-0.152	0.000	0.000	0.000	0.000
337	A	374	HIS	0	-0.002	0.005	46.602	-0.147	-0.147	0.000	0.000	0.000	0.000
338	A	375	ILE	0	-0.003	-0.004	46.486	-0.136	-0.136	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.055	-0.026	49.208	-0.134	-0.134	0.000	0.000	0.000	0.000
340	A	377	GLU	-1	-0.927	-0.960	51.421	5.746	5.746	0.000	0.000	0.000	0.000
341	A	378	GLY	0	0.052	0.020	52.415	-0.120	-0.120	0.000	0.000	0.000	0.000
342	A	379	LEU	0	-0.017	-0.020	52.247	-0.106	-0.106	0.000	0.000	0.000	0.000
343	A	380	LEU	0	-0.032	-0.023	55.214	-0.130	-0.130	0.000	0.000	0.000	0.000
344	A	381	VAL	0	-0.006	0.002	56.931	-0.120	-0.120	0.000	0.000	0.000	0.000
345	A	382	ALA	0	0.040	0.039	58.245	-0.101	-0.101	0.000	0.000	0.000	0.000
346	A	383	PHE	0	-0.036	-0.024	56.936	-0.089	-0.089	0.000	0.000	0.000	0.000
347	A	384	LEU	0	-0.066	-0.036	61.683	-0.095	-0.095	0.000	0.000	0.000	0.000
348	A	385	ASN	0	-0.044	-0.029	61.999	-0.138	-0.138	0.000	0.000	0.000	0.000
349	A	386	ILE	0	0.024	0.002	62.940	0.008	0.008	0.000	0.000	0.000	0.000
350	A	387	ASP	-1	-0.921	-0.953	64.795	4.516	4.516	0.000	0.000	0.000	0.000
351	A	388	GLU	-1	-0.860	-0.933	65.717	4.717	4.717	0.000	0.000	0.000	0.000
352	A	389	VAL	0	-0.018	-0.005	60.138	0.027	0.027	0.000	0.000	0.000	0.000
353	A	390	ILE	0	-0.030	-0.023	63.296	0.036	0.036	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.953	-0.978	65.025	4.458	4.458	0.000	0.000	0.000	0.000
355	A	392	ILE	0	-0.010	0.007	61.493	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	393	ILE	0	-0.032	-0.019	59.930	0.028	0.028	0.000	0.000	0.000	0.000
357	A	394	ARG	1	0.819	0.905	63.125	-4.584	-4.584	0.000	0.000	0.000	0.000
358	A	395	ASN	0	-0.064	-0.047	66.475	-0.063	-0.063	0.000	0.000	0.000	0.000
359	A	396	GLU	-1	-0.953	-0.949	63.449	4.890	4.890	0.000	0.000	0.000	0.000
360	A	397	ASP	-1	-0.953	-0.972	62.737	4.899	4.899	0.000	0.000	0.000	0.000
361	A	398	GLU	-1	-0.916	-0.958	56.270	5.565	5.565	0.000	0.000	0.000	0.000
362	A	399	PRO	0	-0.006	-0.004	58.609	0.034	0.034	0.000	0.000	0.000	0.000
363	A	400	LYS	1	0.947	0.976	49.939	-6.133	-6.133	0.000	0.000	0.000	0.000
364	A	401	PRO	0	0.019	-0.008	54.788	0.011	0.011	0.000	0.000	0.000	0.000
365	A	402	ALA	0	0.061	0.037	56.401	0.001	0.001	0.000	0.000	0.000	0.000
366	A	403	LEU	0	-0.027	-0.028	57.637	-0.050	-0.050	0.000	0.000	0.000	0.000
367	A	404	MET	0	-0.077	-0.023	51.892	0.046	0.046	0.000	0.000	0.000	0.000
368	A	405	SER	0	-0.029	0.013	56.291	0.020	0.020	0.000	0.000	0.000	0.000
369	A	406	ARG	1	0.971	0.994	58.970	-4.833	-4.833	0.000	0.000	0.000	0.000
370	A	407	PHE	0	-0.034	-0.019	58.879	0.065	0.065	0.000	0.000	0.000	0.000
371	A	408	GLY	0	-0.047	-0.016	57.020	0.028	0.028	0.000	0.000	0.000	0.000
372	A	409	LEU	0	-0.021	0.003	53.935	0.099	0.099	0.000	0.000	0.000	0.000
373	A	410	THR	0	0.094	0.045	48.827	0.101	0.101	0.000	0.000	0.000	0.000
374	A	411	GLU	-1	-0.869	-0.943	48.212	6.269	6.269	0.000	0.000	0.000	0.000
375	A	412	THR	0	-0.203	-0.109	46.014	0.142	0.142	0.000	0.000	0.000	0.000
376	A	413	GLN	0	0.016	-0.017	48.236	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	414	ALA	0	0.050	0.020	50.956	-0.067	-0.067	0.000	0.000	0.000	0.000
378	A	415	GLU	-1	-0.898	-0.948	48.352	6.076	6.076	0.000	0.000	0.000	0.000
379	A	416	ALA	0	-0.001	-0.008	49.709	-0.045	-0.045	0.000	0.000	0.000	0.000
380	A	417	ILE	0	-0.036	-0.021	51.354	-0.070	-0.070	0.000	0.000	0.000	0.000
381	A	418	LEU	0	-0.015	-0.009	54.041	-0.104	-0.104	0.000	0.000	0.000	0.000
382	A	419	GLU	-1	-0.956	-0.962	50.357	5.982	5.982	0.000	0.000	0.000	0.000
383	A	420	LEU	0	-0.080	-0.020	53.685	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	421	LYS	1	0.954	0.970	54.439	-5.701	-5.701	0.000	0.000	0.000	0.000
385	A	422	LEU	0	0.092	0.030	58.061	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	423	ARG	1	0.905	0.952	57.827	-5.206	-5.206	0.000	0.000	0.000	0.000
387	A	424	HIS	0	0.000	-0.016	54.464	-0.029	-0.029	0.000	0.000	0.000	0.000
388	A	425	LEU	0	0.058	0.033	58.689	0.024	0.024	0.000	0.000	0.000	0.000
389	A	426	ALA	0	-0.032	0.007	61.612	-0.085	-0.085	0.000	0.000	0.000	0.000
390	A	427	LYS	1	1.046	0.996	61.846	-4.455	-4.455	0.000	0.000	0.000	0.000
391	A	428	LEU	0	-0.021	-0.015	60.570	0.049	0.049	0.000	0.000	0.000	0.000
392	A	429	GLU	-1	-0.930	-0.972	56.052	5.597	5.597	0.000	0.000	0.000	0.000
393	A	430	GLU	-1	-0.799	-0.870	57.290	5.104	5.104	0.000	0.000	0.000	0.000
394	A	431	MET	0	-0.073	-0.050	58.117	0.049	0.049	0.000	0.000	0.000	0.000
395	A	432	LYS	1	0.919	0.967	54.297	-5.514	-5.514	0.000	0.000	0.000	0.000
396	A	433	ILE	0	0.027	0.026	53.460	0.104	0.104	0.000	0.000	0.000	0.000
397	A	434	ARG	1	0.903	0.939	53.724	-5.073	-5.073	0.000	0.000	0.000	0.000
398	A	435	GLY	0	0.005	0.015	54.650	0.035	0.035	0.000	0.000	0.000	0.000
399	A	436	GLU	-1	-0.749	-0.865	47.712	6.387	6.387	0.000	0.000	0.000	0.000
400	A	437	GLN	0	0.029	0.001	49.696	0.055	0.055	0.000	0.000	0.000	0.000
401	A	438	SER	0	-0.032	-0.014	50.857	0.057	0.057	0.000	0.000	0.000	0.000
402	A	439	GLU	-1	-1.004	-1.013	48.387	6.170	6.170	0.000	0.000	0.000	0.000
403	A	440	LEU	0	0.003	-0.002	44.622	0.139	0.139	0.000	0.000	0.000	0.000
404	A	441	GLU	-1	-0.910	-0.943	46.514	5.974	5.974	0.000	0.000	0.000	0.000
405	A	442	LYS	1	0.929	0.967	48.251	-5.784	-5.784	0.000	0.000	0.000	0.000
406	A	443	GLU	-1	-0.842	-0.928	41.321	7.316	7.316	0.000	0.000	0.000	0.000
407	A	444	ARG	1	0.900	0.957	43.399	-6.206	-6.206	0.000	0.000	0.000	0.000
408	A	445	ASP	-1	-0.835	-0.910	43.786	6.467	6.467	0.000	0.000	0.000	0.000
409	A	446	GLN	0	-0.044	-0.013	42.182	0.037	0.037	0.000	0.000	0.000	0.000
410	A	447	LEU	0	-0.023	-0.021	37.907	0.143	0.143	0.000	0.000	0.000	0.000
411	A	448	GLN	0	0.071	0.024	39.968	0.073	0.073	0.000	0.000	0.000	0.000
412	A	449	GLY	0	-0.017	-0.009	42.122	0.012	0.012	0.000	0.000	0.000	0.000
413	A	450	ILE	0	-0.063	-0.046	37.345	0.029	0.029	0.000	0.000	0.000	0.000
414	A	451	LEU	0	-0.028	-0.016	35.217	0.161	0.161	0.000	0.000	0.000	0.000
415	A	452	ALA	0	0.013	0.026	38.671	0.099	0.099	0.000	0.000	0.000	0.000
416	A	453	SER	0	-0.099	-0.044	40.605	-0.136	-0.136	0.000	0.000	0.000	0.000
417	A	454	GLU	-1	-0.887	-0.941	36.905	8.366	8.366	0.000	0.000	0.000	0.000
418	A	455	ARG	1	1.008	1.000	38.139	-6.748	-6.748	0.000	0.000	0.000	0.000
419	A	456	LYS	1	0.900	0.934	39.830	-6.835	-6.835	0.000	0.000	0.000	0.000
420	A	457	MET	0	0.045	0.034	34.300	0.095	0.095	0.000	0.000	0.000	0.000
421	A	458	ASN	0	0.082	0.052	35.221	0.314	0.314	0.000	0.000	0.000	0.000
422	A	459	ASN	0	-0.045	-0.031	35.879	0.114	0.114	0.000	0.000	0.000	0.000
423	A	460	LEU	0	-0.031	-0.004	34.151	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	461	LEU	0	0.066	0.024	29.935	0.072	0.072	0.000	0.000	0.000	0.000
425	A	462	LYS	1	0.893	0.966	32.050	-7.785	-7.785	0.000	0.000	0.000	0.000
426	A	463	LYS	1	0.966	0.986	33.637	-7.366	-7.366	0.000	0.000	0.000	0.000
427	A	464	GLU	-1	-0.824	-0.902	30.902	9.271	9.271	0.000	0.000	0.000	0.000
428	A	465	LEU	0	0.034	0.018	27.324	0.130	0.130	0.000	0.000	0.000	0.000
429	A	466	GLN	0	-0.032	-0.031	30.320	0.027	0.027	0.000	0.000	0.000	0.000
430	A	467	ALA	0	-0.020	-0.001	32.896	-0.020	-0.020	0.000	0.000	0.000	0.000
431	A	468	ASP	-1	-0.833	-0.932	27.382	10.096	10.096	0.000	0.000	0.000	0.000
432	A	469	ALA	0	0.020	-0.001	28.622	0.192	0.192	0.000	0.000	0.000	0.000
433	A	470	GLN	0	-0.048	-0.024	29.641	0.057	0.057	0.000	0.000	0.000	0.000
434	A	471	ALA	0	-0.052	-0.025	30.174	-0.083	-0.083	0.000	0.000	0.000	0.000
435	A	472	TYR	0	-0.073	-0.054	25.298	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	473	GLY	0	-0.035	-0.002	26.088	0.378	0.378	0.000	0.000	0.000	0.000
437	A	474	ASP	-1	-0.847	-0.915	25.692	11.046	11.046	0.000	0.000	0.000	0.000
438	A	475	ASP	-1	-0.887	-0.941	28.719	9.071	9.071	0.000	0.000	0.000	0.000
439	A	476	ARG	1	0.710	0.820	26.046	-10.667	-10.667	0.000	0.000	0.000	0.000
440	A	477	ARG	1	0.904	0.970	23.157	-11.844	-11.844	0.000	0.000	0.000	0.000
441	A	478	SER	0	0.008	-0.003	24.839	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	479	PRO	0	-0.010	0.013	27.144	0.059	0.059	0.000	0.000	0.000	0.000
443	A	480	LEU	0	-0.031	-0.026	27.956	0.179	0.179	0.000	0.000	0.000	0.000
444	A	481	GLN	0	-0.033	-0.017	30.905	-0.459	-0.459	0.000	0.000	0.000	0.000
445	A	482	GLU	-1	-0.932	-0.948	32.471	9.229	9.229	0.000	0.000	0.000	0.000
446	A	483	ARG	1	0.810	0.887	33.456	-8.948	-8.948	0.000	0.000	0.000	0.000
447	A	484	GLU	-1	-0.895	-0.960	34.821	8.534	8.534	0.000	0.000	0.000	0.000
448	A	485	GLU	-1	-0.952	-0.962	33.587	9.384	9.384	0.000	0.000	0.000	0.000
449	A	486	ALA	0	0.017	0.020	31.984	-0.203	-0.203	0.000	0.000	0.000	0.000
450	A	487	LYS	1	0.880	0.936	33.925	-8.782	-8.782	0.000	0.000	0.000	0.000
451	A	488	ALA	0	0.003	0.015	33.979	-0.101	-0.101	0.000	0.000	0.000	0.000
452	A	489	MET	0	-0.015	0.011	35.937	-0.203	-0.203	0.000	0.000	0.000	0.000
453	A	490	SER	0	-0.054	-0.047	38.561	0.101	0.101	0.000	0.000	0.000	0.000
454	A	491	GLU	-1	-0.912	-0.986	40.989	7.571	7.571	0.000	0.000	0.000	0.000
455	A	492	HIS	0	-0.027	-0.004	42.389	-0.143	-0.143	0.000	0.000	0.000	0.000
456	A	493	ASP	-1	-0.879	-0.932	43.244	7.330	7.330	0.000	0.000	0.000	0.000
457	A	494	MET	0	0.031	0.018	38.630	0.083	0.083	0.000	0.000	0.000	0.000
458	A	495	LEU	0	-0.075	-0.029	44.313	-0.095	-0.095	0.000	0.000	0.000	0.000
459	A	496	PRO	0	-0.050	-0.041	47.904	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	497	SER	0	0.029	0.031	49.304	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	498	GLU	-1	-0.904	-0.967	51.593	6.024	6.024	0.000	0.000	0.000	0.000
462	A	499	PRO	0	-0.098	-0.051	54.420	-0.065	-0.065	0.000	0.000	0.000	0.000
463	A	500	VAL	0	-0.001	0.008	57.222	-0.072	-0.072	0.000	0.000	0.000	0.000
464	A	501	THR	0	0.003	0.027	60.088	0.023	0.023	0.000	0.000	0.000	0.000
465	A	502	ILE	0	-0.005	-0.004	60.605	-0.064	-0.064	0.000	0.000	0.000	0.000
466	A	503	VAL	0	0.004	-0.004	64.262	-0.049	-0.049	0.000	0.000	0.000	0.000
467	A	504	LEU	0	0.029	0.034	67.988	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	505	SER	0	-0.014	-0.027	69.776	-0.048	-0.048	0.000	0.000	0.000	0.000
469	A	506	GLN	0	0.038	-0.008	73.556	0.005	0.005	0.000	0.000	0.000	0.000
470	A	507	MET	0	-0.029	-0.009	76.340	-0.020	-0.020	0.000	0.000	0.000	0.000
471	A	508	GLY	0	0.035	0.039	73.505	-0.016	-0.016	0.000	0.000	0.000	0.000
472	A	509	TRP	0	-0.055	-0.021	71.779	0.046	0.046	0.000	0.000	0.000	0.000
473	A	510	VAL	0	0.008	0.000	66.457	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	511	ARG	1	0.882	0.919	67.891	-4.502	-4.502	0.000	0.000	0.000	0.000
475	A	512	SER	0	0.045	0.045	61.630	0.002	0.002	0.000	0.000	0.000	0.000
476	A	513	ALA	0	-0.015	-0.013	64.624	-0.026	-0.026	0.000	0.000	0.000	0.000
477	A	514	LYS	1	0.941	0.955	62.158	-4.955	-4.955	0.000	0.000	0.000	0.000
478	A	515	GLY	0	0.045	0.042	60.423	-0.080	-0.080	0.000	0.000	0.000	0.000
479	A	531	PHE	0	-0.014	-0.024	72.517	0.004	0.004	0.000	0.000	0.000	0.000
480	A	532	LYS	1	0.916	0.964	73.068	-4.504	-4.504	0.000	0.000	0.000	0.000
481	A	533	ALA	0	0.026	0.027	68.789	0.001	0.001	0.000	0.000	0.000	0.000
482	A	534	ALA	0	0.009	-0.002	67.218	0.005	0.005	0.000	0.000	0.000	0.000
483	A	535	VAL	0	0.008	0.028	62.224	0.002	0.002	0.000	0.000	0.000	0.000
484	A	536	LYS	1	0.977	0.985	56.107	-5.676	-5.676	0.000	0.000	0.000	0.000
485	A	537	GLY	0	0.034	0.009	56.505	0.047	0.047	0.000	0.000	0.000	0.000
486	A	538	LYS	1	0.975	0.981	49.542	-6.446	-6.446	0.000	0.000	0.000	0.000
487	A	539	SER	0	0.026	-0.002	54.288	-0.069	-0.069	0.000	0.000	0.000	0.000
488	A	540	ASN	0	0.016	0.007	48.402	-0.141	-0.141	0.000	0.000	0.000	0.000
489	A	541	GLN	0	-0.007	0.010	52.205	-0.045	-0.045	0.000	0.000	0.000	0.000
490	A	542	PRO	0	0.036	0.014	52.898	-0.089	-0.089	0.000	0.000	0.000	0.000
491	A	543	VAL	0	0.012	-0.014	55.938	-0.023	-0.023	0.000	0.000	0.000	0.000
492	A	544	VAL	0	-0.003	-0.005	58.404	-0.018	-0.018	0.000	0.000	0.000	0.000
493	A	545	PHE	0	-0.007	-0.007	61.083	-0.090	-0.090	0.000	0.000	0.000	0.000
494	A	546	VAL	0	0.008	-0.011	64.139	0.072	0.072	0.000	0.000	0.000	0.000
495	A	547	ASP	-1	-0.797	-0.889	66.383	4.720	4.720	0.000	0.000	0.000	0.000
496	A	548	SER	0	0.029	0.003	69.452	0.012	0.012	0.000	0.000	0.000	0.000
497	A	549	THR	0	-0.065	-0.026	69.222	-0.062	-0.062	0.000	0.000	0.000	0.000
498	A	550	GLY	0	0.006	0.013	68.038	0.008	0.008	0.000	0.000	0.000	0.000
499	A	551	ARG	1	0.801	0.886	63.166	-4.946	-4.946	0.000	0.000	0.000	0.000
500	A	552	SER	0	-0.006	-0.005	59.919	-0.059	-0.059	0.000	0.000	0.000	0.000
501	A	553	TYR	0	-0.061	-0.046	61.181	0.042	0.042	0.000	0.000	0.000	0.000
502	A	554	ALA	0	0.025	0.020	56.825	0.003	0.003	0.000	0.000	0.000	0.000
503	A	555	ILE	0	-0.017	-0.008	58.913	-0.023	-0.023	0.000	0.000	0.000	0.000
504	A	556	ASP	-1	-0.805	-0.900	54.720	5.994	5.994	0.000	0.000	0.000	0.000
505	A	557	PRO	0	0.008	0.006	56.298	-0.109	-0.109	0.000	0.000	0.000	0.000
506	A	558	ILE	0	0.003	0.005	53.339	-0.064	-0.064	0.000	0.000	0.000	0.000
507	A	559	THR	0	-0.088	-0.057	57.829	-0.076	-0.076	0.000	0.000	0.000	0.000
508	A	560	LEU	0	-0.011	0.002	60.274	-0.094	-0.094	0.000	0.000	0.000	0.000
509	A	561	PRO	0	0.040	0.044	62.961	0.044	0.044	0.000	0.000	0.000	0.000
510	A	562	SER	0	-0.032	-0.018	65.498	-0.026	-0.026	0.000	0.000	0.000	0.000
511	A	563	ALA	0	0.031	-0.002	66.385	-0.040	-0.040	0.000	0.000	0.000	0.000
512	A	564	ARG	1	0.900	0.939	68.056	-4.735	-4.735	0.000	0.000	0.000	0.000
513	A	565	GLY	0	0.028	0.008	71.112	0.039	0.039	0.000	0.000	0.000	0.000
514	A	566	GLN	0	0.026	0.031	70.014	-0.024	-0.024	0.000	0.000	0.000	0.000
515	A	567	GLY	0	-0.004	0.008	69.763	0.070	0.070	0.000	0.000	0.000	0.000
516	A	568	GLU	-1	-0.839	-0.945	66.189	4.873	4.873	0.000	0.000	0.000	0.000
517	A	569	PRO	0	-0.010	0.008	70.296	0.017	0.017	0.000	0.000	0.000	0.000
518	A	570	LEU	0	0.032	0.002	66.464	0.057	0.057	0.000	0.000	0.000	0.000
519	A	571	THR	0	0.058	0.011	68.678	0.065	0.065	0.000	0.000	0.000	0.000
520	A	572	GLY	0	-0.032	-0.002	69.928	0.016	0.016	0.000	0.000	0.000	0.000
521	A	573	LYS	1	0.869	0.929	62.667	-5.011	-5.011	0.000	0.000	0.000	0.000
522	A	574	LEU	0	-0.026	0.000	63.388	0.094	0.094	0.000	0.000	0.000	0.000
523	A	575	THR	0	-0.037	-0.012	65.646	-0.075	-0.075	0.000	0.000	0.000	0.000
524	A	576	LEU	0	0.029	0.029	67.332	0.044	0.044	0.000	0.000	0.000	0.000
525	A	577	PRO	0	0.006	0.001	69.148	-0.040	-0.040	0.000	0.000	0.000	0.000
526	A	578	PRO	0	0.013	-0.009	72.113	-0.023	-0.023	0.000	0.000	0.000	0.000
527	A	579	GLY	0	0.009	0.014	75.830	-0.026	-0.026	0.000	0.000	0.000	0.000
528	A	580	ALA	0	-0.022	0.007	72.654	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	581	THR	0	-0.010	0.003	74.015	0.006	0.006	0.000	0.000	0.000	0.000
530	A	582	VAL	0	-0.005	-0.016	68.494	0.048	0.048	0.000	0.000	0.000	0.000
531	A	583	ASP	-1	-0.888	-0.941	70.838	4.402	4.402	0.000	0.000	0.000	0.000
532	A	584	HIS	0	-0.002	-0.009	67.434	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	585	MET	0	-0.057	-0.035	64.396	0.027	0.027	0.000	0.000	0.000	0.000
534	A	586	LEU	0	-0.011	-0.009	61.133	-0.022	-0.022	0.000	0.000	0.000	0.000
535	A	587	MET	0	-0.041	-0.007	57.284	-0.012	-0.012	0.000	0.000	0.000	0.000
536	A	588	GLU	-1	-0.894	-0.942	57.091	5.463	5.463	0.000	0.000	0.000	0.000
537	A	589	SER	0	-0.035	-0.013	51.232	0.079	0.079	0.000	0.000	0.000	0.000
538	A	590	ASP	-1	-0.872	-0.955	49.235	6.408	6.408	0.000	0.000	0.000	0.000
539	A	591	ASP	-1	-0.861	-0.940	49.016	6.525	6.525	0.000	0.000	0.000	0.000
540	A	592	GLN	0	-0.051	-0.008	51.134	0.030	0.030	0.000	0.000	0.000	0.000
541	A	593	LYS	1	0.935	0.965	52.896	-6.117	-6.117	0.000	0.000	0.000	0.000
542	A	594	LEU	0	0.020	0.008	56.580	-0.080	-0.080	0.000	0.000	0.000	0.000
543	A	595	LEU	0	0.012	0.005	59.986	0.031	0.031	0.000	0.000	0.000	0.000
544	A	596	MET	0	0.000	0.018	62.208	-0.068	-0.068	0.000	0.000	0.000	0.000
545	A	597	ALA	0	0.030	-0.013	64.723	0.003	0.003	0.000	0.000	0.000	0.000
546	A	598	SER	0	-0.004	0.008	68.214	-0.033	-0.033	0.000	0.000	0.000	0.000
547	A	599	ASP	-1	-0.733	-0.870	71.519	4.297	4.297	0.000	0.000	0.000	0.000
548	A	600	ALA	0	0.042	0.010	74.069	-0.061	-0.061	0.000	0.000	0.000	0.000
549	A	601	GLY	0	-0.025	-0.008	73.865	-0.030	-0.030	0.000	0.000	0.000	0.000
550	A	602	TYR	0	-0.084	-0.057	69.517	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	603	GLY	0	0.082	0.013	67.005	-0.028	-0.028	0.000	0.000	0.000	0.000
552	A	604	PHE	0	-0.051	-0.032	60.848	0.003	0.003	0.000	0.000	0.000	0.000
553	A	605	VAL	0	0.074	0.049	57.899	-0.018	-0.018	0.000	0.000	0.000	0.000
554	A	606	CYS	0	-0.053	-0.027	57.032	0.014	0.014	0.000	0.000	0.000	0.000
555	A	607	THR	0	-0.012	0.010	51.908	-0.010	-0.010	0.000	0.000	0.000	0.000
556	A	608	PHE	0	0.035	0.015	54.230	-0.082	-0.082	0.000	0.000	0.000	0.000
557	A	609	ASN	0	0.142	0.067	49.281	-0.146	-0.146	0.000	0.000	0.000	0.000
558	A	610	ASP	-1	-0.949	-0.963	53.428	6.007	6.007	0.000	0.000	0.000	0.000
559	A	611	LEU	0	-0.055	-0.055	55.706	-0.134	-0.134	0.000	0.000	0.000	0.000
560	A	612	VAL	0	-0.024	0.004	53.282	-0.113	-0.113	0.000	0.000	0.000	0.000
561	A	613	ALA	0	-0.022	0.001	55.173	0.081	0.081	0.000	0.000	0.000	0.000
562	A	614	ARG	1	0.928	0.946	51.548	-6.240	-6.240	0.000	0.000	0.000	0.000
563	A	615	ASN	0	-0.031	-0.001	56.613	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	616	ARG	1	0.966	0.961	58.360	-4.994	-4.994	0.000	0.000	0.000	0.000
565	A	617	ALA	0	-0.019	-0.011	61.966	-0.071	-0.071	0.000	0.000	0.000	0.000
566	A	618	GLY	0	0.110	0.071	61.681	-0.086	-0.086	0.000	0.000	0.000	0.000
567	A	619	LYS	1	0.868	0.936	56.527	-5.641	-5.641	0.000	0.000	0.000	0.000
568	A	620	ALA	0	-0.026	-0.010	61.410	-0.065	-0.065	0.000	0.000	0.000	0.000
569	A	621	LEU	0	-0.004	0.008	60.208	0.061	0.061	0.000	0.000	0.000	0.000
570	A	622	ILE	0	0.022	0.021	62.993	0.028	0.028	0.000	0.000	0.000	0.000
571	A	623	THR	0	-0.046	-0.029	65.982	-0.026	-0.026	0.000	0.000	0.000	0.000
572	A	624	LEU	0	0.013	0.005	68.765	0.002	0.002	0.000	0.000	0.000	0.000
573	A	625	PRO	0	-0.076	-0.038	72.265	-0.023	-0.023	0.000	0.000	0.000	0.000
574	A	626	GLU	-1	-0.912	-0.958	75.064	4.046	4.046	0.000	0.000	0.000	0.000
575	A	627	ASN	0	-0.031	-0.031	78.433	-0.016	-0.016	0.000	0.000	0.000	0.000
576	A	628	ALA	0	0.006	0.035	75.031	-0.024	-0.024	0.000	0.000	0.000	0.000
577	A	629	HIS	0	-0.013	-0.027	74.706	0.008	0.008	0.000	0.000	0.000	0.000
578	A	630	VAL	0	-0.050	-0.023	68.302	0.029	0.029	0.000	0.000	0.000	0.000
579	A	631	MET	0	-0.032	-0.005	69.993	-0.060	-0.060	0.000	0.000	0.000	0.000
580	A	632	PRO	0	-0.010	-0.016	69.242	0.065	0.065	0.000	0.000	0.000	0.000
581	A	633	PRO	0	-0.019	0.001	64.349	0.008	0.008	0.000	0.000	0.000	0.000
582	A	634	VAL	0	0.000	-0.002	64.726	-0.014	-0.014	0.000	0.000	0.000	0.000
583	A	635	VAL	0	0.036	0.008	59.637	0.079	0.079	0.000	0.000	0.000	0.000
584	A	636	ILE	0	-0.066	-0.025	59.148	-0.035	-0.035	0.000	0.000	0.000	0.000
585	A	637	GLU	-1	-0.929	-0.975	58.250	5.456	5.456	0.000	0.000	0.000	0.000
586	A	638	ASP	-1	-0.765	-0.861	57.099	5.742	5.742	0.000	0.000	0.000	0.000
587	A	639	ALA	0	-0.089	-0.029	55.978	-0.084	-0.084	0.000	0.000	0.000	0.000
588	A	640	SER	0	-0.080	-0.061	57.947	-0.085	-0.085	0.000	0.000	0.000	0.000
589	A	641	ASP	-1	-0.837	-0.918	60.209	5.174	5.174	0.000	0.000	0.000	0.000
590	A	642	MET	0	-0.053	-0.020	63.113	0.025	0.025	0.000	0.000	0.000	0.000
591	A	643	LEU	0	-0.002	0.013	66.267	-0.006	-0.006	0.000	0.000	0.000	0.000
592	A	644	LEU	0	-0.011	-0.030	68.000	-0.071	-0.071	0.000	0.000	0.000	0.000
593	A	645	ALA	0	0.004	0.011	71.659	0.009	0.009	0.000	0.000	0.000	0.000
594	A	646	ILE	0	-0.006	-0.019	73.934	-0.059	-0.059	0.000	0.000	0.000	0.000
595	A	647	THR	0	-0.046	-0.002	77.488	0.031	0.031	0.000	0.000	0.000	0.000
596	A	648	GLN	0	0.048	0.013	79.828	0.013	0.013	0.000	0.000	0.000	0.000
597	A	649	ALA	0	0.000	0.004	82.674	-0.053	-0.053	0.000	0.000	0.000	0.000
598	A	650	GLY	0	0.022	0.011	83.076	-0.053	-0.053	0.000	0.000	0.000	0.000
599	A	651	ARG	1	0.876	0.931	80.750	-3.929	-3.929	0.000	0.000	0.000	0.000
600	A	652	MET	0	0.021	0.012	76.527	0.011	0.011	0.000	0.000	0.000	0.000
601	A	653	LEU	0	-0.049	-0.021	73.087	-0.039	-0.039	0.000	0.000	0.000	0.000
602	A	654	MET	0	-0.034	-0.001	70.363	0.023	0.023	0.000	0.000	0.000	0.000
603	A	655	PHE	0	0.041	0.009	66.230	-0.040	-0.040	0.000	0.000	0.000	0.000
604	A	656	PRO	0	0.095	0.034	63.335	0.003	0.003	0.000	0.000	0.000	0.000
605	A	657	VAL	0	0.025	0.002	61.015	0.002	0.002	0.000	0.000	0.000	0.000
606	A	658	SER	0	-0.002	-0.003	58.558	0.079	0.079	0.000	0.000	0.000	0.000
607	A	659	ASP	-1	-0.955	-0.973	60.618	5.049	5.049	0.000	0.000	0.000	0.000
608	A	660	LEU	0	-0.116	-0.047	62.893	-0.087	-0.087	0.000	0.000	0.000	0.000
609	A	661	PRO	0	-0.029	-0.017	60.273	0.079	0.079	0.000	0.000	0.000	0.000
610	A	662	GLN	0	0.022	0.021	53.161	-0.060	-0.060	0.000	0.000	0.000	0.000
611	A	663	LEU	0	-0.063	-0.028	57.580	0.028	0.028	0.000	0.000	0.000	0.000
612	A	664	SER	0	0.029	0.011	55.165	0.066	0.066	0.000	0.000	0.000	0.000
613	A	665	LYS	1	0.908	0.948	57.661	-5.550	-5.550	0.000	0.000	0.000	0.000
614	A	666	GLY	0	-0.006	0.007	60.905	0.018	0.018	0.000	0.000	0.000	0.000
615	A	667	LYS	1	0.965	0.979	64.254	-4.553	-4.553	0.000	0.000	0.000	0.000
616	A	668	GLY	0	0.051	0.043	64.747	-0.030	-0.030	0.000	0.000	0.000	0.000
617	A	669	ASN	0	-0.040	-0.025	64.181	0.008	0.008	0.000	0.000	0.000	0.000
618	A	670	LYS	1	0.924	0.952	67.326	-4.408	-4.408	0.000	0.000	0.000	0.000
619	A	671	ILE	0	0.020	0.034	68.078	0.061	0.061	0.000	0.000	0.000	0.000
620	A	672	ILE	0	0.022	0.001	70.672	-0.010	-0.010	0.000	0.000	0.000	0.000
621	A	673	ASN	0	-0.117	-0.060	74.438	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	674	ILE	0	0.036	0.028	77.018	-0.045	-0.045	0.000	0.000	0.000	0.000
623	A	675	PRO	0	-0.026	-0.005	78.819	0.052	0.052	0.000	0.000	0.000	0.000
624	A	676	SER	0	0.020	-0.005	78.192	0.000	0.000	0.000	0.000	0.000	0.000
625	A	677	ALA	0	0.061	0.030	80.097	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	678	GLU	-1	-0.949	-0.981	83.630	3.826	3.826	0.000	0.000	0.000	0.000
627	A	679	ALA	0	0.003	0.014	79.329	-0.014	-0.014	0.000	0.000	0.000	0.000
628	A	680	ALA	0	0.034	0.031	81.436	-0.005	-0.005	0.000	0.000	0.000	0.000
629	A	681	ARG	1	0.838	0.916	82.255	-3.765	-3.765	0.000	0.000	0.000	0.000
630	A	682	GLY	0	0.013	0.012	83.378	-0.046	-0.046	0.000	0.000	0.000	0.000
631	A	683	GLU	-1	-0.977	-0.983	84.438	3.700	3.700	0.000	0.000	0.000	0.000
632	A	684	ASP	-1	-0.862	-0.936	82.644	3.983	3.983	0.000	0.000	0.000	0.000
633	A	685	GLY	0	0.045	0.005	79.512	0.014	0.014	0.000	0.000	0.000	0.000
634	A	686	LEU	0	-0.084	-0.031	72.489	-0.023	-0.023	0.000	0.000	0.000	0.000
635	A	687	ALA	0	0.023	0.004	76.822	0.011	0.011	0.000	0.000	0.000	0.000
636	A	688	GLN	0	-0.024	-0.028	75.241	0.076	0.076	0.000	0.000	0.000	0.000
637	A	689	LEU	0	0.001	-0.007	68.507	-0.005	-0.005	0.000	0.000	0.000	0.000
638	A	690	TYR	0	0.010	0.009	69.319	0.032	0.032	0.000	0.000	0.000	0.000
639	A	691	VAL	0	0.015	0.006	63.186	-0.008	-0.008	0.000	0.000	0.000	0.000
640	A	692	LEU	0	-0.026	-0.005	65.956	0.004	0.004	0.000	0.000	0.000	0.000
641	A	693	PRO	0	0.087	0.042	64.147	0.008	0.008	0.000	0.000	0.000	0.000
642	A	694	PRO	0	0.018	0.021	63.405	-0.114	-0.114	0.000	0.000	0.000	0.000
643	A	695	GLN	0	-0.070	-0.050	66.539	-0.071	-0.071	0.000	0.000	0.000	0.000
644	A	696	SER	0	0.017	0.025	69.072	-0.025	-0.025	0.000	0.000	0.000	0.000
645	A	697	THR	0	-0.041	-0.027	70.939	-0.063	-0.063	0.000	0.000	0.000	0.000
646	A	698	LEU	0	0.043	0.033	72.402	0.025	0.025	0.000	0.000	0.000	0.000
647	A	699	THR	0	-0.048	-0.016	76.033	-0.103	-0.103	0.000	0.000	0.000	0.000
648	A	700	ILE	0	0.014	0.002	78.319	0.023	0.023	0.000	0.000	0.000	0.000
649	A	701	HIS	0	-0.099	-0.058	79.360	-0.114	-0.114	0.000	0.000	0.000	0.000
650	A	702	VAL	0	0.043	0.022	82.558	0.018	0.018	0.000	0.000	0.000	0.000
651	A	703	GLY	0	0.047	0.031	85.536	-0.063	-0.063	0.000	0.000	0.000	0.000
652	A	704	LYS	1	0.899	0.926	86.406	-3.688	-3.688	0.000	0.000	0.000	0.000
653	A	705	ARG	1	0.934	0.980	87.929	-3.671	-3.671	0.000	0.000	0.000	0.000
654	A	706	LYS	1	0.974	0.983	83.473	-3.788	-3.788	0.000	0.000	0.000	0.000
655	A	707	ILE	0	-0.014	0.002	83.301	-0.031	-0.031	0.000	0.000	0.000	0.000
656	A	708	LYS	1	0.946	0.972	80.140	-3.987	-3.987	0.000	0.000	0.000	0.000
657	A	709	LEU	0	-0.016	-0.012	78.242	-0.040	-0.040	0.000	0.000	0.000	0.000
658	A	710	ARG	1	0.927	0.966	76.834	-3.972	-3.972	0.000	0.000	0.000	0.000
659	A	711	PRO	0	0.070	0.022	72.719	-0.009	-0.009	0.000	0.000	0.000	0.000
660	A	712	GLU	-1	-0.911	-0.951	74.696	4.135	4.135	0.000	0.000	0.000	0.000
661	A	713	GLU	-1	-0.863	-0.939	77.561	4.004	4.004	0.000	0.000	0.000	0.000
662	A	714	LEU	0	0.022	0.005	73.456	-0.016	-0.016	0.000	0.000	0.000	0.000
663	A	715	GLN	0	0.021	0.016	72.236	-0.025	-0.025	0.000	0.000	0.000	0.000
664	A	716	LYS	1	0.871	0.948	75.248	-3.995	-3.995	0.000	0.000	0.000	0.000
665	A	717	VAL	0	-0.045	-0.015	75.706	-0.045	-0.045	0.000	0.000	0.000	0.000
666	A	718	THR	0	-0.018	-0.003	71.260	0.058	0.058	0.000	0.000	0.000	0.000
667	A	719	GLY	0	-0.023	-0.022	72.712	-0.058	-0.058	0.000	0.000	0.000	0.000
668	A	720	GLU	-1	-0.910	-0.946	70.832	4.591	4.591	0.000	0.000	0.000	0.000
669	A	721	ARG	1	0.957	0.989	65.462	-5.032	-5.032	0.000	0.000	0.000	0.000
670	A	722	GLY	0	-0.056	-0.023	70.664	-0.002	-0.002	0.000	0.000	0.000	0.000
671	A	723	ARG	1	0.922	0.958	72.872	-4.434	-4.434	0.000	0.000	0.000	0.000
672	A	724	ARG	1	0.982	0.984	76.071	-3.912	-3.912	0.000	0.000	0.000	0.000
673	A	725	GLY	0	0.054	0.039	78.062	-0.017	-0.017	0.000	0.000	0.000	0.000
674	A	726	THR	0	0.010	0.003	78.673	-0.057	-0.057	0.000	0.000	0.000	0.000
675	A	727	LEU	0	-0.067	-0.020	81.465	0.018	0.018	0.000	0.000	0.000	0.000
676	A	728	MET	0	0.025	0.012	81.800	-0.024	-0.024	0.000	0.000	0.000	0.000
677	A	729	ARG	1	0.945	0.960	84.964	-3.570	-3.570	0.000	0.000	0.000	0.000
678	A	730	GLY	0	-0.019	-0.007	87.762	0.005	0.005	0.000	0.000	0.000	0.000
679	A	731	LEU	0	-0.009	0.005	81.016	0.002	0.002	0.000	0.000	0.000	0.000
680	A	732	GLN	0	-0.017	-0.028	84.121	0.005	0.005	0.000	0.000	0.000	0.000
681	A	733	ARG	1	0.926	0.950	84.513	-3.668	-3.668	0.000	0.000	0.000	0.000
682	A	734	ILE	0	-0.002	0.019	79.456	-0.019	-0.019	0.000	0.000	0.000	0.000
683	A	735	ASP	-1	-0.856	-0.928	81.374	3.887	3.887	0.000	0.000	0.000	0.000
684	A	736	ARG	1	0.887	0.947	75.138	-4.198	-4.198	0.000	0.000	0.000	0.000
685	A	737	VAL	0	0.014	0.002	74.336	-0.055	-0.055	0.000	0.000	0.000	0.000
686	A	738	GLU	-1	-0.925	-0.945	74.266	4.223	4.223	0.000	0.000	0.000	0.000
687	A	739	ILE	0	0.032	-0.002	68.947	-0.028	-0.028	0.000	0.000	0.000	0.000
688	A	740	ASP	-1	-0.886	-0.945	71.095	4.307	4.307	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)