FMO DATABASE

FMODB ID: 7692K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-13608479.051933
FMO2-HF: Nuclear repulsion	13337665.300387
FMO2-HF: Total energy	-270813.751546
FMO2-MP2: Total energy	-271598.192686

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.
14.168	18.157	0.132	-1.958	-2.162	0.013

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 : -0.725 / q_NPA : -0.849

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	-0.021	0.010	3.552	-14.352	-11.645	0.081	-1.453	-1.334	0.010
4	A	31	LEU	0	0.006	0.003	5.457	1.979	1.979	0.000	0.000	0.000	0.000
5	A	32	PRO	0	0.015	0.012	8.568	-0.393	-0.393	0.000	0.000	0.000	0.000
6	A	33	PHE	0	-0.022	-0.007	10.664	-0.786	-0.786	0.000	0.000	0.000	0.000
7	A	34	ILE	0	0.002	-0.001	13.687	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	35	GLY	0	0.023	-0.003	16.959	-0.677	-0.677	0.000	0.000	0.000	0.000
9	A	36	ASP	-1	-0.747	-0.882	14.801	17.780	17.780	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.018	0.015	14.461	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	38	LEU	0	-0.042	-0.005	11.353	1.124	1.124	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.918	0.960	3.582	-51.287	-50.963	0.003	-0.104	-0.224	0.000
13	A	40	PRO	0	0.003	-0.016	7.012	-1.265	-1.265	0.000	0.000	0.000	0.000
14	A	41	VAL	0	0.025	0.026	4.961	-1.919	-1.919	0.000	0.000	0.000	0.000
15	A	42	GLN	0	0.087	0.031	8.079	-0.591	-0.591	0.000	0.000	0.000	0.000
16	A	43	ARG	1	0.837	0.928	10.186	-21.095	-21.095	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.793	0.860	10.087	-20.937	-20.937	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.017	-0.001	9.872	-1.235	-1.235	0.000	0.000	0.000	0.000
19	A	46	VAL	0	0.005	-0.003	13.559	-1.072	-1.072	0.000	0.000	0.000	0.000
20	A	47	TYR	0	0.000	-0.014	15.893	-0.858	-0.858	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.009	0.004	16.218	-0.849	-0.849	0.000	0.000	0.000	0.000
22	A	49	MET	0	-0.074	-0.031	17.781	-0.418	-0.418	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.026	-0.016	19.886	-0.668	-0.668	0.000	0.000	0.000	0.000
24	A	51	GLU	-1	-0.912	-0.961	22.096	10.261	10.261	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.037	-0.021	23.737	-0.278	-0.278	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.074	0.063	22.527	0.325	0.325	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.083	-0.039	23.142	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	65	ARG	1	0.967	0.990	24.613	-9.933	-9.933	0.000	0.000	0.000	0.000
29	A	66	THR	0	-0.076	-0.053	22.182	-0.338	-0.338	0.000	0.000	0.000	0.000
30	A	67	VAL	0	0.010	-0.010	17.455	0.163	0.163	0.000	0.000	0.000	0.000
31	A	68	GLY	0	0.006	-0.003	18.189	0.558	0.558	0.000	0.000	0.000	0.000
32	A	69	ASP	-1	-0.842	-0.919	18.858	11.887	11.887	0.000	0.000	0.000	0.000
33	A	70	VAL	0	-0.071	-0.032	18.718	0.116	0.116	0.000	0.000	0.000	0.000
34	A	71	LEU	0	0.015	0.006	13.677	0.249	0.249	0.000	0.000	0.000	0.000
35	A	72	GLY	0	0.030	0.012	15.794	0.540	0.540	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.839	0.927	17.380	-12.203	-12.203	0.000	0.000	0.000	0.000
37	A	74	TYR	0	-0.007	-0.004	15.520	-0.500	-0.500	0.000	0.000	0.000	0.000
38	A	75	HIS	0	0.023	0.014	9.977	1.961	1.961	0.000	0.000	0.000	0.000
39	A	76	PRO	0	0.023	0.017	11.112	-1.020	-1.020	0.000	0.000	0.000	0.000
40	A	77	HIS	0	-0.002	-0.008	13.317	0.851	0.851	0.000	0.000	0.000	0.000
41	A	78	GLY	0	-0.001	-0.003	14.121	0.116	0.116	0.000	0.000	0.000	0.000
42	A	79	ASP	-1	-0.856	-0.927	8.057	28.434	28.434	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.012	-0.026	7.249	-1.416	-1.416	0.000	0.000	0.000	0.000
44	A	81	ALA	0	0.010	0.011	3.921	0.461	0.536	0.000	-0.021	-0.053	0.000
45	A	82	CYS	0	-0.066	-0.042	5.247	-0.704	-0.682	-0.001	0.000	-0.021	0.000
46	A	83	TYR	0	-0.047	-0.042	8.480	-1.416	-1.416	0.000	0.000	0.000	0.000
47	A	84	GLU	-1	-0.839	-0.896	5.441	35.395	35.395	0.000	0.000	0.000	0.000
48	A	85	ALA	0	-0.042	-0.018	6.279	-0.809	-0.809	0.000	0.000	0.000	0.000
49	A	86	MET	0	0.004	-0.003	7.914	-1.520	-1.520	0.000	0.000	0.000	0.000
50	A	87	VAL	0	0.009	-0.001	11.292	-1.276	-1.276	0.000	0.000	0.000	0.000
51	A	88	LEU	0	-0.013	0.012	8.735	-1.004	-1.004	0.000	0.000	0.000	0.000
52	A	89	MET	0	-0.061	-0.050	11.369	-0.475	-0.475	0.000	0.000	0.000	0.000
53	A	90	ALA	0	-0.050	-0.002	13.525	-1.093	-1.093	0.000	0.000	0.000	0.000
54	A	91	GLN	0	-0.016	-0.017	14.728	-1.389	-1.389	0.000	0.000	0.000	0.000
55	A	92	PRO	0	0.034	0.005	17.256	0.412	0.412	0.000	0.000	0.000	0.000
56	A	93	PHE	0	0.007	-0.006	18.449	0.421	0.421	0.000	0.000	0.000	0.000
57	A	94	SER	0	-0.005	0.007	13.392	0.398	0.398	0.000	0.000	0.000	0.000
58	A	95	TYR	0	-0.012	0.005	10.457	1.719	1.719	0.000	0.000	0.000	0.000
59	A	96	ARG	1	0.750	0.863	16.156	-13.177	-13.177	0.000	0.000	0.000	0.000
60	A	97	TYR	0	-0.046	-0.037	18.736	-0.802	-0.802	0.000	0.000	0.000	0.000
61	A	98	PRO	0	0.052	0.027	17.481	0.576	0.576	0.000	0.000	0.000	0.000
62	A	99	LEU	0	0.043	0.046	13.729	-0.617	-0.617	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.000	-0.002	16.160	-0.484	-0.484	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.887	-0.928	18.718	12.031	12.031	0.000	0.000	0.000	0.000
65	A	102	GLY	0	-0.016	0.002	19.475	-0.299	-0.299	0.000	0.000	0.000	0.000
66	A	103	GLN	0	-0.026	-0.021	20.319	-0.907	-0.907	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.020	0.012	22.712	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.023	-0.040	21.046	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	106	TRP	0	-0.042	-0.037	15.997	0.731	0.731	0.000	0.000	0.000	0.000
70	A	107	GLY	0	0.051	0.038	16.423	0.511	0.511	0.000	0.000	0.000	0.000
71	A	108	ALA	0	-0.069	-0.037	17.182	-1.086	-1.086	0.000	0.000	0.000	0.000
72	A	109	PRO	0	0.018	0.041	15.292	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.899	-0.970	10.688	22.960	22.960	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.885	-0.932	12.294	18.691	18.691	0.000	0.000	0.000	0.000
75	A	112	PRO	0	-0.032	-0.001	14.915	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	113	LYS	1	0.898	0.945	16.011	-13.732	-13.732	0.000	0.000	0.000	0.000
77	A	114	SER	0	-0.008	-0.007	17.128	0.569	0.569	0.000	0.000	0.000	0.000
78	A	115	PHE	0	0.095	0.031	12.847	-0.728	-0.728	0.000	0.000	0.000	0.000
79	A	116	ALA	0	-0.002	-0.008	18.626	-0.426	-0.426	0.000	0.000	0.000	0.000
80	A	117	ALA	0	-0.041	-0.015	21.597	-0.549	-0.549	0.000	0.000	0.000	0.000
81	A	118	MET	0	0.032	0.035	17.939	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	119	ARG	1	0.937	0.980	22.750	-9.747	-9.747	0.000	0.000	0.000	0.000
83	A	120	TYR	0	0.011	0.006	22.798	0.102	0.102	0.000	0.000	0.000	0.000
84	A	121	THR	0	0.032	0.007	23.829	0.202	0.202	0.000	0.000	0.000	0.000
85	A	122	GLU	-1	-0.841	-0.917	23.331	11.033	11.033	0.000	0.000	0.000	0.000
86	A	123	SER	0	0.015	0.017	18.751	0.403	0.403	0.000	0.000	0.000	0.000
87	A	124	ARG	1	0.826	0.902	21.465	-11.060	-11.060	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.030	0.017	18.128	0.411	0.411	0.000	0.000	0.000	0.000
89	A	126	SER	0	-0.003	-0.018	20.585	-0.591	-0.591	0.000	0.000	0.000	0.000
90	A	127	LYS	1	0.997	0.975	22.489	-9.957	-9.957	0.000	0.000	0.000	0.000
91	A	128	TYR	0	-0.008	-0.014	18.663	-0.387	-0.387	0.000	0.000	0.000	0.000
92	A	129	SER	0	0.031	-0.003	19.272	0.411	0.411	0.000	0.000	0.000	0.000
93	A	130	GLU	-1	-0.837	-0.889	21.160	10.378	10.378	0.000	0.000	0.000	0.000
94	A	131	LEU	0	-0.035	0.004	22.636	-0.209	-0.209	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.024	-0.007	17.234	0.156	0.156	0.000	0.000	0.000	0.000
96	A	133	LEU	0	0.034	0.004	19.814	0.246	0.246	0.000	0.000	0.000	0.000
97	A	134	SER	0	0.001	-0.006	23.133	-0.352	-0.352	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.730	-0.818	25.965	10.165	10.165	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.029	0.007	21.528	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	137	GLY	0	0.026	0.019	25.267	0.020	0.020	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.046	-0.042	28.257	-0.235	-0.235	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.031	0.004	28.036	-0.114	-0.114	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.044	-0.045	25.832	0.208	0.208	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.024	0.020	21.170	0.317	0.317	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.785	-0.877	21.128	12.375	12.375	0.000	0.000	0.000	0.000
106	A	143	TRP	0	0.007	-0.001	20.717	0.619	0.619	0.000	0.000	0.000	0.000
107	A	144	VAL	0	-0.018	-0.007	16.445	-0.318	-0.318	0.000	0.000	0.000	0.000
108	A	145	PRO	0	0.009	-0.005	18.845	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	146	ASN	0	0.009	-0.007	17.010	1.408	1.408	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.033	-0.018	13.600	0.111	0.111	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.817	-0.878	15.381	13.682	13.682	0.000	0.000	0.000	0.000
112	A	149	GLY	0	-0.037	-0.013	18.752	-0.549	-0.549	0.000	0.000	0.000	0.000
113	A	150	THR	0	-0.076	-0.053	21.127	-0.691	-0.691	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.033	-0.020	21.096	-0.471	-0.471	0.000	0.000	0.000	0.000
115	A	152	GLN	0	-0.033	-0.016	20.669	-0.157	-0.157	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.798	-0.867	14.492	17.573	17.573	0.000	0.000	0.000	0.000
117	A	154	PRO	0	-0.002	0.008	17.785	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.862	0.920	16.378	-13.820	-13.820	0.000	0.000	0.000	0.000
119	A	156	MET	0	-0.078	-0.034	15.557	1.234	1.234	0.000	0.000	0.000	0.000
120	A	157	LEU	0	0.028	0.002	16.816	-0.586	-0.586	0.000	0.000	0.000	0.000
121	A	158	PRO	0	-0.017	-0.004	19.129	0.170	0.170	0.000	0.000	0.000	0.000
122	A	159	ALA	0	-0.005	-0.002	19.975	-0.382	-0.382	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.803	0.872	22.045	-10.813	-10.813	0.000	0.000	0.000	0.000
124	A	161	LEU	0	0.018	-0.002	23.431	-0.343	-0.343	0.000	0.000	0.000	0.000
125	A	162	PRO	0	0.032	0.029	21.183	0.561	0.561	0.000	0.000	0.000	0.000
126	A	163	ASN	0	0.041	0.014	15.232	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	164	ILE	0	0.016	-0.002	14.838	0.677	0.677	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.029	-0.003	16.242	0.638	0.638	0.000	0.000	0.000	0.000
129	A	166	LEU	0	-0.008	0.009	18.935	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.023	-0.038	14.921	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	168	GLY	0	0.004	0.029	14.052	0.415	0.415	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.095	-0.054	8.762	0.498	0.498	0.000	0.000	0.000	0.000
133	A	170	THR	0	0.037	0.009	8.365	-1.116	-1.116	0.000	0.000	0.000	0.000
134	A	171	GLY	0	0.007	-0.007	8.409	2.911	2.911	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.060	-0.024	9.728	-0.631	-0.631	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.047	0.037	7.159	-1.128	-1.128	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.015	-0.006	9.144	0.242	0.242	0.000	0.000	0.000	0.000
138	A	175	GLY	0	0.013	0.008	7.395	2.657	2.657	0.000	0.000	0.000	0.000
139	A	176	MET	0	0.010	0.017	3.273	7.458	8.319	0.049	-0.380	-0.530	0.003
140	A	177	ALA	0	0.016	0.007	6.382	-4.573	-4.573	0.000	0.000	0.000	0.000
141	A	178	THR	0	-0.047	-0.037	7.626	-3.750	-3.750	0.000	0.000	0.000	0.000
142	A	179	ASP	-1	-0.790	-0.862	9.206	30.802	30.802	0.000	0.000	0.000	0.000
143	A	180	ILE	0	0.008	0.010	11.994	-2.115	-2.115	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.047	0.023	14.114	0.391	0.391	0.000	0.000	0.000	0.000
145	A	182	PRO	0	0.033	0.041	16.041	-0.120	-0.120	0.000	0.000	0.000	0.000
146	A	183	HIS	0	0.004	0.010	18.211	-0.868	-0.868	0.000	0.000	0.000	0.000
147	A	184	ASN	0	0.041	0.010	21.892	-0.125	-0.125	0.000	0.000	0.000	0.000
148	A	185	LEU	0	-0.012	-0.001	24.346	-0.118	-0.118	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.822	0.896	25.597	-9.711	-9.711	0.000	0.000	0.000	0.000
150	A	187	GLU	-1	-0.761	-0.838	27.255	10.770	10.770	0.000	0.000	0.000	0.000
151	A	188	VAL	0	0.028	-0.001	23.198	-0.124	-0.124	0.000	0.000	0.000	0.000
152	A	189	ALA	0	0.002	0.008	26.501	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	190	GLN	0	-0.023	-0.018	28.680	-0.212	-0.212	0.000	0.000	0.000	0.000
154	A	191	ALA	0	0.027	0.023	28.216	-0.238	-0.238	0.000	0.000	0.000	0.000
155	A	192	ALA	0	-0.013	-0.009	27.498	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	193	ILE	0	-0.021	-0.029	29.430	-0.245	-0.245	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.016	0.013	33.069	-0.240	-0.240	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.008	0.002	28.709	-0.204	-0.204	0.000	0.000	0.000	0.000
159	A	196	ILE	0	-0.077	-0.025	31.354	-0.119	-0.119	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.827	-0.901	34.300	7.861	7.861	0.000	0.000	0.000	0.000
161	A	198	GLN	0	-0.067	-0.041	36.339	-0.347	-0.347	0.000	0.000	0.000	0.000
162	A	199	PRO	0	0.030	0.040	33.513	0.159	0.159	0.000	0.000	0.000	0.000
163	A	200	LYS	1	0.889	0.935	33.742	-8.294	-8.294	0.000	0.000	0.000	0.000
164	A	201	THR	0	-0.030	-0.010	33.641	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	202	THR	0	0.004	-0.023	33.209	0.325	0.325	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.035	0.004	27.160	0.071	0.071	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.793	-0.873	30.954	9.758	9.758	0.000	0.000	0.000	0.000
168	A	205	GLN	0	0.070	0.052	33.375	0.068	0.068	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.020	-0.005	28.569	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	207	LEU	0	-0.029	-0.010	27.257	0.244	0.244	0.000	0.000	0.000	0.000
171	A	208	ASP	-1	-0.948	-0.955	30.717	8.797	8.797	0.000	0.000	0.000	0.000
172	A	209	ILE	0	-0.106	-0.047	30.875	-0.177	-0.177	0.000	0.000	0.000	0.000
173	A	210	VAL	0	-0.035	-0.028	24.920	0.151	0.151	0.000	0.000	0.000	0.000
174	A	211	GLN	0	-0.001	0.007	28.026	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	212	GLY	0	0.042	0.005	25.031	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	213	PRO	0	-0.020	0.004	20.380	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	214	ASP	-1	-0.755	-0.875	21.637	11.299	11.299	0.000	0.000	0.000	0.000
178	A	215	TYR	0	0.053	0.027	17.173	0.872	0.872	0.000	0.000	0.000	0.000
179	A	216	PRO	0	-0.019	-0.004	18.574	-0.641	-0.641	0.000	0.000	0.000	0.000
180	A	217	THR	0	-0.050	-0.049	21.778	-0.374	-0.374	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.801	-0.882	24.303	10.896	10.896	0.000	0.000	0.000	0.000
182	A	219	ALA	0	-0.064	-0.019	24.854	-0.326	-0.326	0.000	0.000	0.000	0.000
183	A	220	GLU	-1	-0.758	-0.853	26.482	9.856	9.856	0.000	0.000	0.000	0.000
184	A	221	ILE	0	-0.053	-0.027	23.853	0.526	0.526	0.000	0.000	0.000	0.000
185	A	222	ILE	0	0.021	0.002	26.683	-0.323	-0.323	0.000	0.000	0.000	0.000
186	A	223	THR	0	-0.044	-0.013	25.019	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	224	SER	0	-0.019	-0.024	27.824	0.029	0.029	0.000	0.000	0.000	0.000
188	A	225	ARG	1	0.934	0.955	29.332	-9.412	-9.412	0.000	0.000	0.000	0.000
189	A	226	ALA	0	0.013	0.016	30.523	0.128	0.128	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.813	-0.900	27.465	11.100	11.100	0.000	0.000	0.000	0.000
191	A	228	ILE	0	0.014	-0.005	24.822	0.501	0.501	0.000	0.000	0.000	0.000
192	A	229	ARG	1	0.742	0.825	26.056	-9.969	-9.969	0.000	0.000	0.000	0.000
193	A	230	LYS	1	0.803	0.891	26.943	-10.890	-10.890	0.000	0.000	0.000	0.000
194	A	231	ILE	0	-0.028	0.006	21.148	0.327	0.327	0.000	0.000	0.000	0.000
195	A	232	TYR	0	0.002	-0.035	21.524	0.427	0.427	0.000	0.000	0.000	0.000
196	A	233	GLU	-1	-0.813	-0.891	24.172	11.082	11.082	0.000	0.000	0.000	0.000
197	A	234	ASN	0	-0.045	-0.021	22.856	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	235	GLY	0	0.057	0.051	19.985	0.716	0.716	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.848	0.906	17.990	-15.056	-15.056	0.000	0.000	0.000	0.000
200	A	237	GLY	0	0.033	0.008	18.784	-1.056	-1.056	0.000	0.000	0.000	0.000
201	A	238	SER	0	-0.091	-0.062	18.828	0.883	0.883	0.000	0.000	0.000	0.000
202	A	239	VAL	0	0.048	0.026	20.424	-0.748	-0.748	0.000	0.000	0.000	0.000
203	A	240	ARG	1	0.823	0.885	21.435	-12.125	-12.125	0.000	0.000	0.000	0.000
204	A	241	MET	0	-0.016	0.009	21.965	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.799	0.876	24.833	-9.812	-9.812	0.000	0.000	0.000	0.000
206	A	243	ALA	0	-0.004	0.005	27.652	0.005	0.005	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.001	0.013	28.582	-0.308	-0.308	0.000	0.000	0.000	0.000
208	A	245	TRP	0	-0.021	-0.018	31.555	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	246	LYS	1	0.901	0.950	34.546	-7.976	-7.976	0.000	0.000	0.000	0.000
210	A	247	LYS	1	0.830	0.886	38.351	-7.512	-7.512	0.000	0.000	0.000	0.000
211	A	248	GLU	-1	-0.824	-0.892	41.354	7.684	7.684	0.000	0.000	0.000	0.000
212	A	249	ASP	-1	-0.907	-0.950	43.158	6.761	6.761	0.000	0.000	0.000	0.000
213	A	250	GLY	0	-0.015	-0.001	45.448	-0.116	-0.116	0.000	0.000	0.000	0.000
214	A	251	ALA	0	-0.026	-0.006	41.094	0.076	0.076	0.000	0.000	0.000	0.000
215	A	252	VAL	0	-0.040	-0.033	36.312	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	253	VAL	0	-0.008	0.002	36.046	0.067	0.067	0.000	0.000	0.000	0.000
217	A	254	ILE	0	-0.009	-0.017	30.040	0.005	0.005	0.000	0.000	0.000	0.000
218	A	255	SER	0	0.023	0.005	32.135	-0.158	-0.158	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.009	0.017	27.897	0.100	0.100	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.030	0.010	24.120	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	258	PRO	0	-0.018	0.001	22.300	0.197	0.197	0.000	0.000	0.000	0.000
222	A	259	HIS	0	0.076	0.030	14.876	-0.772	-0.772	0.000	0.000	0.000	0.000
223	A	260	GLN	0	-0.006	0.009	12.397	0.831	0.831	0.000	0.000	0.000	0.000
224	A	261	VAL	0	-0.019	0.006	17.731	0.617	0.617	0.000	0.000	0.000	0.000
225	A	262	SER	0	0.041	0.018	20.523	-0.459	-0.459	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.111	0.036	22.789	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	264	ALA	0	0.045	0.016	24.613	-0.149	-0.149	0.000	0.000	0.000	0.000
228	A	265	ARG	1	0.802	0.902	21.071	-14.745	-14.745	0.000	0.000	0.000	0.000
229	A	266	VAL	0	0.042	0.008	24.006	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	267	LEU	0	0.032	0.024	26.726	-0.318	-0.318	0.000	0.000	0.000	0.000
231	A	268	GLU	-1	-0.775	-0.859	26.244	10.699	10.699	0.000	0.000	0.000	0.000
232	A	269	GLN	0	-0.015	-0.019	23.602	-0.237	-0.237	0.000	0.000	0.000	0.000
233	A	270	ILE	0	0.040	0.012	27.857	-0.259	-0.259	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.067	0.033	31.217	-0.323	-0.323	0.000	0.000	0.000	0.000
235	A	272	ALA	0	-0.068	-0.014	29.091	-0.240	-0.240	0.000	0.000	0.000	0.000
236	A	273	GLN	0	0.000	-0.005	30.151	-0.527	-0.527	0.000	0.000	0.000	0.000
237	A	274	MET	0	0.015	0.017	33.268	-0.257	-0.257	0.000	0.000	0.000	0.000
238	A	275	ARG	1	0.735	0.831	29.490	-10.488	-10.488	0.000	0.000	0.000	0.000
239	A	276	ASN	0	-0.080	-0.033	32.383	-0.277	-0.277	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.929	0.967	36.185	-7.764	-7.764	0.000	0.000	0.000	0.000
241	A	278	LYS	1	0.822	0.873	35.331	-8.401	-8.401	0.000	0.000	0.000	0.000
242	A	279	LEU	0	0.082	0.040	34.768	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	280	PRO	0	0.016	0.006	37.920	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	281	MET	0	-0.035	-0.012	38.630	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	282	VAL	0	-0.018	-0.006	37.518	-0.098	-0.098	0.000	0.000	0.000	0.000
246	A	283	ASP	-1	-0.984	-0.982	40.584	7.100	7.100	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.811	-0.906	40.220	7.957	7.957	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.083	-0.042	32.638	0.108	0.108	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.782	0.880	35.437	-7.783	-7.783	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.864	-0.916	30.077	10.304	10.304	0.000	0.000	0.000	0.000
251	A	288	GLU	-1	-0.780	-0.884	33.666	7.869	7.869	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.067	-0.052	30.501	-0.102	-0.102	0.000	0.000	0.000	0.000
253	A	290	ASP	-1	-0.915	-0.946	32.102	8.588	8.588	0.000	0.000	0.000	0.000
254	A	291	HIS	0	-0.053	-0.037	32.513	0.408	0.408	0.000	0.000	0.000	0.000
255	A	292	GLU	-1	-0.885	-0.947	33.585	8.108	8.108	0.000	0.000	0.000	0.000
256	A	293	ASN	0	-0.111	-0.064	34.519	-0.163	-0.163	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.067	0.034	29.141	0.092	0.092	0.000	0.000	0.000	0.000
258	A	295	THR	0	-0.078	-0.043	27.057	0.555	0.555	0.000	0.000	0.000	0.000
259	A	296	ARG	1	0.821	0.901	29.874	-8.091	-8.091	0.000	0.000	0.000	0.000
260	A	297	LEU	0	-0.015	0.003	28.497	0.026	0.026	0.000	0.000	0.000	0.000
261	A	298	VAL	0	-0.024	-0.003	33.178	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	299	ILE	0	0.012	-0.004	33.507	0.097	0.097	0.000	0.000	0.000	0.000
263	A	300	VAL	0	0.024	0.011	37.729	-0.161	-0.161	0.000	0.000	0.000	0.000
264	A	301	PRO	0	0.016	0.008	41.499	0.079	0.079	0.000	0.000	0.000	0.000
265	A	302	ARG	1	0.883	0.941	43.304	-7.259	-7.259	0.000	0.000	0.000	0.000
266	A	303	SER	0	-0.016	-0.015	46.129	-0.123	-0.123	0.000	0.000	0.000	0.000
267	A	304	ASN	0	0.011	-0.003	47.555	0.173	0.173	0.000	0.000	0.000	0.000
268	A	305	ARG	1	0.883	0.942	49.388	-6.171	-6.171	0.000	0.000	0.000	0.000
269	A	306	VAL	0	-0.010	0.019	43.076	0.003	0.003	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.800	-0.890	43.681	7.284	7.284	0.000	0.000	0.000	0.000
271	A	308	MET	0	0.037	0.006	38.815	0.166	0.166	0.000	0.000	0.000	0.000
272	A	309	ASP	-1	-0.763	-0.858	39.311	7.938	7.938	0.000	0.000	0.000	0.000
273	A	310	GLN	0	-0.026	-0.007	38.588	0.121	0.121	0.000	0.000	0.000	0.000
274	A	311	VAL	0	-0.026	-0.025	36.959	0.225	0.225	0.000	0.000	0.000	0.000
275	A	312	MET	0	0.003	0.016	34.981	0.371	0.371	0.000	0.000	0.000	0.000
276	A	313	ASN	0	-0.002	-0.014	33.671	0.529	0.529	0.000	0.000	0.000	0.000
277	A	314	HIS	0	0.044	0.034	33.635	0.148	0.148	0.000	0.000	0.000	0.000
278	A	315	LEU	0	0.029	0.014	31.692	0.326	0.326	0.000	0.000	0.000	0.000
279	A	316	PHE	0	-0.013	-0.001	29.196	0.458	0.458	0.000	0.000	0.000	0.000
280	A	317	ALA	0	0.003	0.009	28.311	0.416	0.416	0.000	0.000	0.000	0.000
281	A	318	THR	0	-0.088	-0.058	28.106	0.178	0.178	0.000	0.000	0.000	0.000
282	A	319	THR	0	-0.055	-0.040	26.214	0.127	0.127	0.000	0.000	0.000	0.000
283	A	320	ASP	-1	-0.776	-0.859	20.729	15.104	15.104	0.000	0.000	0.000	0.000
284	A	321	LEU	0	0.037	0.018	24.013	0.208	0.208	0.000	0.000	0.000	0.000
285	A	322	GLU	-1	-0.767	-0.864	26.145	10.753	10.753	0.000	0.000	0.000	0.000
286	A	323	LYS	1	0.854	0.939	17.693	-16.586	-16.586	0.000	0.000	0.000	0.000
287	A	324	SER	0	0.021	0.007	20.294	-0.502	-0.502	0.000	0.000	0.000	0.000
288	A	325	TYR	0	0.005	-0.013	16.387	0.605	0.605	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.792	0.883	9.828	-28.665	-28.665	0.000	0.000	0.000	0.000
290	A	327	ILE	0	0.020	0.011	15.581	0.447	0.447	0.000	0.000	0.000	0.000
291	A	328	ASN	0	-0.067	-0.056	11.866	-1.964	-1.964	0.000	0.000	0.000	0.000
292	A	329	LEU	0	0.036	0.036	13.585	1.816	1.816	0.000	0.000	0.000	0.000
293	A	330	ASN	0	-0.039	-0.036	11.351	-2.248	-2.248	0.000	0.000	0.000	0.000
294	A	331	MET	0	-0.010	0.010	12.140	1.592	1.592	0.000	0.000	0.000	0.000
295	A	332	ILE	0	-0.016	-0.003	10.293	-0.522	-0.522	0.000	0.000	0.000	0.000
296	A	333	GLY	0	0.045	0.017	14.390	-0.686	-0.686	0.000	0.000	0.000	0.000
297	A	334	LEU	0	-0.015	-0.023	18.011	0.266	0.266	0.000	0.000	0.000	0.000
298	A	335	ASP	-1	-0.861	-0.910	20.148	15.109	15.109	0.000	0.000	0.000	0.000
299	A	336	GLY	0	-0.018	-0.004	17.135	-0.106	-0.106	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.856	0.911	16.154	-13.431	-13.431	0.000	0.000	0.000	0.000
301	A	338	PRO	0	-0.024	-0.016	12.856	0.047	0.047	0.000	0.000	0.000	0.000
302	A	339	ALA	0	0.010	0.008	14.795	-1.049	-1.049	0.000	0.000	0.000	0.000
303	A	340	VAL	0	-0.042	-0.002	15.946	0.384	0.384	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.817	0.910	17.332	-16.640	-16.640	0.000	0.000	0.000	0.000
305	A	342	ASN	0	0.028	-0.002	20.233	0.900	0.900	0.000	0.000	0.000	0.000
306	A	343	LEU	0	-0.005	0.000	22.865	0.172	0.172	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.031	0.013	23.809	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.866	-0.910	23.298	13.505	13.505	0.000	0.000	0.000	0.000
309	A	346	ILE	0	-0.002	-0.006	18.941	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	347	LEU	0	0.019	0.011	22.010	0.022	0.022	0.000	0.000	0.000	0.000
311	A	348	SER	0	0.001	-0.019	24.750	-0.482	-0.482	0.000	0.000	0.000	0.000
312	A	349	GLU	-1	-0.823	-0.907	20.941	14.627	14.627	0.000	0.000	0.000	0.000
313	A	350	TRP	0	-0.015	-0.007	20.611	-0.377	-0.377	0.000	0.000	0.000	0.000
314	A	351	LEU	0	0.018	0.013	23.234	-0.293	-0.293	0.000	0.000	0.000	0.000
315	A	352	VAL	0	-0.040	-0.016	25.815	-0.426	-0.426	0.000	0.000	0.000	0.000
316	A	353	PHE	0	0.036	0.037	21.026	-0.134	-0.134	0.000	0.000	0.000	0.000
317	A	354	ARG	1	0.743	0.857	24.642	-11.163	-11.163	0.000	0.000	0.000	0.000
318	A	355	ARG	1	0.796	0.861	26.487	-9.739	-9.739	0.000	0.000	0.000	0.000
319	A	356	ASP	-1	-0.845	-0.909	26.272	10.766	10.766	0.000	0.000	0.000	0.000
320	A	357	THR	0	-0.012	-0.009	24.952	-0.132	-0.132	0.000	0.000	0.000	0.000
321	A	358	VAL	0	0.017	0.002	27.179	-0.303	-0.303	0.000	0.000	0.000	0.000
322	A	359	ARG	1	0.846	0.907	30.774	-9.034	-9.034	0.000	0.000	0.000	0.000
323	A	360	ARG	1	0.800	0.897	24.574	-11.929	-11.929	0.000	0.000	0.000	0.000
324	A	361	ARG	1	0.808	0.884	30.057	-9.714	-9.714	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.041	-0.014	31.549	-0.276	-0.276	0.000	0.000	0.000	0.000
326	A	363	ASN	0	-0.006	-0.032	33.787	-0.448	-0.448	0.000	0.000	0.000	0.000
327	A	364	TYR	0	-0.023	0.008	31.944	-0.354	-0.354	0.000	0.000	0.000	0.000
328	A	365	ARG	1	0.773	0.855	34.246	-7.469	-7.469	0.000	0.000	0.000	0.000
329	A	366	LEU	0	0.014	-0.001	37.413	-0.209	-0.209	0.000	0.000	0.000	0.000
330	A	367	GLU	-1	-0.810	-0.891	37.248	7.660	7.660	0.000	0.000	0.000	0.000
331	A	368	LYS	1	0.942	0.980	34.668	-8.540	-8.540	0.000	0.000	0.000	0.000
332	A	369	VAL	0	-0.009	0.001	39.785	-0.150	-0.150	0.000	0.000	0.000	0.000
333	A	370	LEU	0	0.001	-0.002	41.856	-0.187	-0.187	0.000	0.000	0.000	0.000
334	A	371	LYS	1	0.870	0.915	38.487	-7.925	-7.925	0.000	0.000	0.000	0.000
335	A	372	ARG	1	0.794	0.866	44.031	-6.417	-6.417	0.000	0.000	0.000	0.000
336	A	373	LEU	0	-0.008	-0.016	46.035	-0.149	-0.149	0.000	0.000	0.000	0.000
337	A	374	HIS	0	0.012	0.015	47.023	-0.138	-0.138	0.000	0.000	0.000	0.000
338	A	375	ILE	0	0.005	0.004	47.095	-0.130	-0.130	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.071	-0.031	49.672	-0.133	-0.133	0.000	0.000	0.000	0.000
340	A	377	GLU	-1	-0.927	-0.956	51.930	5.719	5.719	0.000	0.000	0.000	0.000
341	A	378	GLY	0	0.052	0.026	52.755	-0.115	-0.115	0.000	0.000	0.000	0.000
342	A	379	LEU	0	-0.012	-0.019	52.557	-0.111	-0.111	0.000	0.000	0.000	0.000
343	A	380	LEU	0	-0.042	-0.016	55.748	-0.127	-0.127	0.000	0.000	0.000	0.000
344	A	381	VAL	0	0.006	0.003	57.448	-0.118	-0.118	0.000	0.000	0.000	0.000
345	A	382	ALA	0	0.044	0.030	58.478	-0.100	-0.100	0.000	0.000	0.000	0.000
346	A	383	PHE	0	-0.034	-0.034	57.905	-0.085	-0.085	0.000	0.000	0.000	0.000
347	A	384	LEU	0	-0.074	-0.040	61.574	-0.096	-0.096	0.000	0.000	0.000	0.000
348	A	385	ASN	0	-0.034	-0.024	62.547	-0.115	-0.115	0.000	0.000	0.000	0.000
349	A	386	ILE	0	-0.013	0.005	63.626	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	387	ASP	-1	-0.887	-0.948	65.422	4.494	4.494	0.000	0.000	0.000	0.000
351	A	388	GLU	-1	-0.780	-0.871	66.495	4.691	4.691	0.000	0.000	0.000	0.000
352	A	389	VAL	0	-0.019	-0.011	60.604	0.027	0.027	0.000	0.000	0.000	0.000
353	A	390	ILE	0	-0.033	-0.022	63.809	0.035	0.035	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.946	-0.978	65.702	4.364	4.364	0.000	0.000	0.000	0.000
355	A	392	ILE	0	-0.004	0.008	61.928	-0.018	-0.018	0.000	0.000	0.000	0.000
356	A	393	ILE	0	-0.026	-0.016	60.408	0.015	0.015	0.000	0.000	0.000	0.000
357	A	394	ARG	1	0.830	0.918	63.757	-4.518	-4.518	0.000	0.000	0.000	0.000
358	A	395	ASN	0	-0.107	-0.060	66.890	-0.098	-0.098	0.000	0.000	0.000	0.000
359	A	396	GLU	-1	-0.892	-0.942	63.761	4.858	4.858	0.000	0.000	0.000	0.000
360	A	397	ASP	-1	-0.957	-0.976	63.569	4.800	4.800	0.000	0.000	0.000	0.000
361	A	398	GLU	-1	-0.941	-0.972	56.868	5.519	5.519	0.000	0.000	0.000	0.000
362	A	399	PRO	0	0.047	0.016	59.562	0.034	0.034	0.000	0.000	0.000	0.000
363	A	400	LYS	1	0.843	0.939	50.408	-6.046	-6.046	0.000	0.000	0.000	0.000
364	A	401	PRO	0	0.003	-0.023	55.269	0.039	0.039	0.000	0.000	0.000	0.000
365	A	402	ALA	0	0.045	0.035	56.739	0.006	0.006	0.000	0.000	0.000	0.000
366	A	403	LEU	0	-0.027	-0.028	57.921	-0.044	-0.044	0.000	0.000	0.000	0.000
367	A	404	MET	0	-0.089	-0.021	52.354	0.081	0.081	0.000	0.000	0.000	0.000
368	A	405	SER	0	-0.057	-0.005	56.868	0.009	0.009	0.000	0.000	0.000	0.000
369	A	406	ARG	1	0.851	0.914	59.396	-4.846	-4.846	0.000	0.000	0.000	0.000
370	A	407	PHE	0	-0.041	-0.037	59.273	0.067	0.067	0.000	0.000	0.000	0.000
371	A	408	GLY	0	-0.019	0.011	57.541	0.020	0.020	0.000	0.000	0.000	0.000
372	A	409	LEU	0	-0.027	0.004	54.459	0.102	0.102	0.000	0.000	0.000	0.000
373	A	410	THR	0	0.013	-0.023	49.373	0.099	0.099	0.000	0.000	0.000	0.000
374	A	411	GLU	-1	-0.798	-0.925	49.011	6.139	6.139	0.000	0.000	0.000	0.000
375	A	412	THR	0	-0.041	-0.029	46.174	0.046	0.046	0.000	0.000	0.000	0.000
376	A	413	GLN	0	-0.031	-0.005	48.411	0.000	0.000	0.000	0.000	0.000	0.000
377	A	414	ALA	0	0.049	0.022	51.323	-0.069	-0.069	0.000	0.000	0.000	0.000
378	A	415	GLU	-1	-0.850	-0.924	48.868	6.008	6.008	0.000	0.000	0.000	0.000
379	A	416	ALA	0	-0.037	-0.020	49.939	-0.043	-0.043	0.000	0.000	0.000	0.000
380	A	417	ILE	0	-0.028	-0.020	51.717	-0.070	-0.070	0.000	0.000	0.000	0.000
381	A	418	LEU	0	0.012	0.005	54.625	-0.100	-0.100	0.000	0.000	0.000	0.000
382	A	419	GLU	-1	-0.839	-0.902	50.937	5.794	5.794	0.000	0.000	0.000	0.000
383	A	420	LEU	0	-0.052	-0.003	54.256	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	421	LYS	1	0.781	0.881	53.276	-5.771	-5.771	0.000	0.000	0.000	0.000
385	A	422	LEU	0	0.075	0.023	58.797	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	423	ARG	1	0.922	0.955	58.666	-5.107	-5.107	0.000	0.000	0.000	0.000
387	A	424	HIS	0	0.008	-0.005	54.866	-0.044	-0.044	0.000	0.000	0.000	0.000
388	A	425	LEU	0	0.066	0.043	59.397	0.028	0.028	0.000	0.000	0.000	0.000
389	A	426	ALA	0	-0.022	0.003	62.344	-0.083	-0.083	0.000	0.000	0.000	0.000
390	A	427	LYS	1	1.028	0.987	62.329	-4.420	-4.420	0.000	0.000	0.000	0.000
391	A	428	LEU	0	0.011	0.009	60.778	0.035	0.035	0.000	0.000	0.000	0.000
392	A	429	GLU	-1	-0.814	-0.890	57.423	5.416	5.416	0.000	0.000	0.000	0.000
393	A	430	GLU	-1	-0.800	-0.865	57.834	5.042	5.042	0.000	0.000	0.000	0.000
394	A	431	MET	0	-0.059	-0.035	58.876	0.049	0.049	0.000	0.000	0.000	0.000
395	A	432	LYS	1	0.803	0.891	55.030	-5.336	-5.336	0.000	0.000	0.000	0.000
396	A	433	ILE	0	0.018	0.016	54.048	0.100	0.100	0.000	0.000	0.000	0.000
397	A	434	ARG	1	0.889	0.919	54.377	-5.000	-5.000	0.000	0.000	0.000	0.000
398	A	435	GLY	0	0.005	0.011	55.660	0.034	0.034	0.000	0.000	0.000	0.000
399	A	436	GLU	-1	-0.714	-0.821	48.534	6.311	6.311	0.000	0.000	0.000	0.000
400	A	437	GLN	0	0.019	0.009	50.671	0.053	0.053	0.000	0.000	0.000	0.000
401	A	438	SER	0	0.023	-0.004	51.460	0.077	0.077	0.000	0.000	0.000	0.000
402	A	439	GLU	-1	-0.995	-0.991	49.657	6.029	6.029	0.000	0.000	0.000	0.000
403	A	440	LEU	0	0.020	-0.001	45.278	0.153	0.153	0.000	0.000	0.000	0.000
404	A	441	GLU	-1	-0.873	-0.921	46.968	5.987	5.987	0.000	0.000	0.000	0.000
405	A	442	LYS	1	0.874	0.928	48.933	-5.825	-5.825	0.000	0.000	0.000	0.000
406	A	443	GLU	-1	-0.816	-0.867	41.808	7.308	7.308	0.000	0.000	0.000	0.000
407	A	444	ARG	1	0.789	0.860	44.233	-6.040	-6.040	0.000	0.000	0.000	0.000
408	A	445	ASP	-1	-0.804	-0.869	44.667	6.427	6.427	0.000	0.000	0.000	0.000
409	A	446	GLN	0	-0.042	-0.011	43.113	0.069	0.069	0.000	0.000	0.000	0.000
410	A	447	LEU	0	-0.011	-0.012	38.764	0.163	0.163	0.000	0.000	0.000	0.000
411	A	448	GLN	0	0.029	0.004	40.786	0.066	0.066	0.000	0.000	0.000	0.000
412	A	449	GLY	0	0.032	0.019	42.872	0.038	0.038	0.000	0.000	0.000	0.000
413	A	450	ILE	0	-0.049	-0.024	38.333	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	451	LEU	0	-0.001	0.002	35.800	0.141	0.141	0.000	0.000	0.000	0.000
415	A	452	ALA	0	0.011	0.026	39.269	0.148	0.148	0.000	0.000	0.000	0.000
416	A	453	SER	0	-0.032	-0.022	40.986	-0.119	-0.119	0.000	0.000	0.000	0.000
417	A	454	GLU	-1	-0.765	-0.858	36.539	8.624	8.624	0.000	0.000	0.000	0.000
418	A	455	ARG	1	0.991	0.995	38.833	-6.700	-6.700	0.000	0.000	0.000	0.000
419	A	456	LYS	1	0.857	0.921	41.015	-6.936	-6.936	0.000	0.000	0.000	0.000
420	A	457	MET	0	0.025	0.020	34.706	0.128	0.128	0.000	0.000	0.000	0.000
421	A	458	ASN	0	0.100	0.049	35.766	0.354	0.354	0.000	0.000	0.000	0.000
422	A	459	ASN	0	-0.066	-0.048	36.605	0.086	0.086	0.000	0.000	0.000	0.000
423	A	460	LEU	0	-0.044	-0.001	34.871	-0.120	-0.120	0.000	0.000	0.000	0.000
424	A	461	LEU	0	0.035	0.005	30.526	0.080	0.080	0.000	0.000	0.000	0.000
425	A	462	LYS	1	0.825	0.906	32.664	-7.885	-7.885	0.000	0.000	0.000	0.000
426	A	463	LYS	1	0.961	0.985	34.557	-7.498	-7.498	0.000	0.000	0.000	0.000
427	A	464	GLU	-1	-0.778	-0.855	31.077	9.524	9.524	0.000	0.000	0.000	0.000
428	A	465	LEU	0	0.031	0.017	27.954	0.136	0.136	0.000	0.000	0.000	0.000
429	A	466	GLN	0	-0.030	-0.023	31.074	0.048	0.048	0.000	0.000	0.000	0.000
430	A	467	ALA	0	-0.017	-0.002	33.655	-0.046	-0.046	0.000	0.000	0.000	0.000
431	A	468	ASP	-1	-0.777	-0.897	28.324	10.254	10.254	0.000	0.000	0.000	0.000
432	A	469	ALA	0	-0.001	-0.019	29.670	0.205	0.205	0.000	0.000	0.000	0.000
433	A	470	GLN	0	-0.068	-0.030	30.714	-0.112	-0.112	0.000	0.000	0.000	0.000
434	A	471	ALA	0	-0.035	-0.011	31.534	-0.119	-0.119	0.000	0.000	0.000	0.000
435	A	472	TYR	0	-0.048	-0.052	26.575	0.029	0.029	0.000	0.000	0.000	0.000
436	A	473	GLY	0	-0.009	0.013	27.208	0.420	0.420	0.000	0.000	0.000	0.000
437	A	474	ASP	-1	-0.793	-0.856	26.522	11.127	11.127	0.000	0.000	0.000	0.000
438	A	475	ASP	-1	-0.832	-0.899	29.171	9.289	9.289	0.000	0.000	0.000	0.000
439	A	476	ARG	1	0.680	0.786	25.755	-11.147	-11.147	0.000	0.000	0.000	0.000
440	A	477	ARG	1	0.831	0.908	23.726	-12.113	-12.113	0.000	0.000	0.000	0.000
441	A	478	SER	0	0.016	0.005	24.233	0.003	0.003	0.000	0.000	0.000	0.000
442	A	479	PRO	0	-0.024	0.009	26.639	-0.031	-0.031	0.000	0.000	0.000	0.000
443	A	480	LEU	0	-0.012	-0.011	26.867	0.195	0.195	0.000	0.000	0.000	0.000
444	A	481	GLN	0	-0.040	-0.031	29.928	-0.541	-0.541	0.000	0.000	0.000	0.000
445	A	482	GLU	-1	-0.796	-0.874	31.781	9.861	9.861	0.000	0.000	0.000	0.000
446	A	483	ARG	1	0.752	0.838	32.184	-9.379	-9.379	0.000	0.000	0.000	0.000
447	A	484	GLU	-1	-0.818	-0.911	34.202	8.959	8.959	0.000	0.000	0.000	0.000
448	A	485	GLU	-1	-0.887	-0.916	32.509	9.790	9.790	0.000	0.000	0.000	0.000
449	A	486	ALA	0	0.024	0.019	30.603	-0.244	-0.244	0.000	0.000	0.000	0.000
450	A	487	LYS	1	0.771	0.866	32.652	-9.425	-9.425	0.000	0.000	0.000	0.000
451	A	488	ALA	0	0.005	0.015	32.376	-0.109	-0.109	0.000	0.000	0.000	0.000
452	A	489	MET	0	-0.031	0.001	34.316	-0.226	-0.226	0.000	0.000	0.000	0.000
453	A	490	SER	0	-0.053	-0.058	37.429	0.083	0.083	0.000	0.000	0.000	0.000
454	A	491	GLU	-1	-0.815	-0.913	39.890	7.892	7.892	0.000	0.000	0.000	0.000
455	A	492	HIS	0	-0.045	-0.016	41.525	-0.125	-0.125	0.000	0.000	0.000	0.000
456	A	493	ASP	-1	-0.856	-0.915	41.924	7.613	7.613	0.000	0.000	0.000	0.000
457	A	494	MET	0	0.045	0.036	37.099	0.016	0.016	0.000	0.000	0.000	0.000
458	A	495	LEU	0	-0.031	-0.003	43.100	-0.109	-0.109	0.000	0.000	0.000	0.000
459	A	496	PRO	0	-0.021	-0.017	46.863	0.014	0.014	0.000	0.000	0.000	0.000
460	A	497	SER	0	-0.009	-0.009	47.548	0.001	0.001	0.000	0.000	0.000	0.000
461	A	498	GLU	-1	-0.847	-0.925	50.131	6.193	6.193	0.000	0.000	0.000	0.000
462	A	499	PRO	0	-0.031	-0.028	52.798	-0.052	-0.052	0.000	0.000	0.000	0.000
463	A	500	VAL	0	-0.030	-0.007	55.621	-0.098	-0.098	0.000	0.000	0.000	0.000
464	A	501	THR	0	0.018	0.011	58.352	0.042	0.042	0.000	0.000	0.000	0.000
465	A	502	ILE	0	-0.024	-0.005	59.523	-0.051	-0.051	0.000	0.000	0.000	0.000
466	A	503	VAL	0	-0.003	-0.004	62.964	-0.037	-0.037	0.000	0.000	0.000	0.000
467	A	504	LEU	0	0.048	0.029	66.666	0.010	0.010	0.000	0.000	0.000	0.000
468	A	505	SER	0	-0.016	-0.029	68.562	-0.040	-0.040	0.000	0.000	0.000	0.000
469	A	506	GLN	0	0.050	0.001	72.410	0.055	0.055	0.000	0.000	0.000	0.000
470	A	507	MET	0	-0.023	-0.001	75.048	-0.027	-0.027	0.000	0.000	0.000	0.000
471	A	508	GLY	0	0.044	0.042	72.149	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	509	TRP	0	-0.058	-0.024	70.417	0.054	0.054	0.000	0.000	0.000	0.000
473	A	510	VAL	0	0.023	0.008	65.196	-0.010	-0.010	0.000	0.000	0.000	0.000
474	A	511	ARG	1	0.870	0.919	66.623	-4.587	-4.587	0.000	0.000	0.000	0.000
475	A	512	SER	0	0.042	0.043	60.370	0.018	0.018	0.000	0.000	0.000	0.000
476	A	513	ALA	0	-0.028	-0.014	63.344	-0.020	-0.020	0.000	0.000	0.000	0.000
477	A	514	LYS	1	0.881	0.912	60.322	-5.223	-5.223	0.000	0.000	0.000	0.000
478	A	515	GLY	0	0.027	0.039	59.512	-0.109	-0.109	0.000	0.000	0.000	0.000
479	A	531	PHE	0	0.025	0.011	70.663	0.005	0.005	0.000	0.000	0.000	0.000
480	A	532	LYS	1	0.779	0.900	70.875	-4.661	-4.661	0.000	0.000	0.000	0.000
481	A	533	ALA	0	0.021	0.006	67.442	0.000	0.000	0.000	0.000	0.000	0.000
482	A	534	ALA	0	0.000	-0.009	65.886	0.000	0.000	0.000	0.000	0.000	0.000
483	A	535	VAL	0	0.002	0.020	60.851	0.008	0.008	0.000	0.000	0.000	0.000
484	A	536	LYS	1	0.882	0.913	56.173	-5.737	-5.737	0.000	0.000	0.000	0.000
485	A	537	GLY	0	0.038	0.016	55.204	0.049	0.049	0.000	0.000	0.000	0.000
486	A	538	LYS	1	0.927	0.960	46.839	-6.934	-6.934	0.000	0.000	0.000	0.000
487	A	539	SER	0	-0.051	-0.044	53.039	-0.063	-0.063	0.000	0.000	0.000	0.000
488	A	540	ASN	0	0.033	0.009	47.042	-0.152	-0.152	0.000	0.000	0.000	0.000
489	A	541	GLN	0	0.014	0.037	50.444	0.087	0.087	0.000	0.000	0.000	0.000
490	A	542	PRO	0	-0.001	-0.009	51.473	-0.107	-0.107	0.000	0.000	0.000	0.000
491	A	543	VAL	0	0.008	-0.001	54.482	-0.024	-0.024	0.000	0.000	0.000	0.000
492	A	544	VAL	0	0.014	0.004	56.646	0.012	0.012	0.000	0.000	0.000	0.000
493	A	545	PHE	0	-0.009	-0.020	59.332	-0.105	-0.105	0.000	0.000	0.000	0.000
494	A	546	VAL	0	0.018	-0.009	62.323	0.074	0.074	0.000	0.000	0.000	0.000
495	A	547	ASP	-1	-0.789	-0.880	64.809	4.809	4.809	0.000	0.000	0.000	0.000
496	A	548	SER	0	0.043	0.003	68.067	0.040	0.040	0.000	0.000	0.000	0.000
497	A	549	THR	0	-0.060	-0.025	68.304	-0.070	-0.070	0.000	0.000	0.000	0.000
498	A	550	GLY	0	0.017	0.017	66.879	0.016	0.016	0.000	0.000	0.000	0.000
499	A	551	ARG	1	0.781	0.882	62.475	-5.028	-5.028	0.000	0.000	0.000	0.000
500	A	552	SER	0	0.005	-0.003	58.741	-0.057	-0.057	0.000	0.000	0.000	0.000
501	A	553	TYR	0	-0.041	-0.047	59.771	0.038	0.038	0.000	0.000	0.000	0.000
502	A	554	ALA	0	0.004	0.009	55.767	0.000	0.000	0.000	0.000	0.000	0.000
503	A	555	ILE	0	-0.011	-0.006	57.635	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	556	ASP	-1	-0.758	-0.839	52.772	6.175	6.175	0.000	0.000	0.000	0.000
505	A	557	PRO	0	0.038	0.014	54.841	-0.113	-0.113	0.000	0.000	0.000	0.000
506	A	558	ILE	0	0.009	0.006	52.051	-0.104	-0.104	0.000	0.000	0.000	0.000
507	A	559	THR	0	-0.054	-0.026	56.540	-0.084	-0.084	0.000	0.000	0.000	0.000
508	A	560	LEU	0	0.005	0.020	58.888	-0.111	-0.111	0.000	0.000	0.000	0.000
509	A	561	PRO	0	0.042	0.038	61.887	0.044	0.044	0.000	0.000	0.000	0.000
510	A	562	SER	0	-0.003	-0.007	64.434	-0.028	-0.028	0.000	0.000	0.000	0.000
511	A	563	ALA	0	0.049	0.020	65.297	-0.057	-0.057	0.000	0.000	0.000	0.000
512	A	564	ARG	1	0.883	0.941	66.135	-4.881	-4.881	0.000	0.000	0.000	0.000
513	A	565	GLY	0	0.051	0.022	70.790	0.018	0.018	0.000	0.000	0.000	0.000
514	A	566	GLN	0	-0.004	0.006	69.071	-0.017	-0.017	0.000	0.000	0.000	0.000
515	A	567	GLY	0	0.021	0.014	68.680	0.078	0.078	0.000	0.000	0.000	0.000
516	A	568	GLU	-1	-0.770	-0.887	64.851	5.034	5.034	0.000	0.000	0.000	0.000
517	A	569	PRO	0	-0.001	0.018	69.032	0.012	0.012	0.000	0.000	0.000	0.000
518	A	570	LEU	0	0.050	0.006	64.647	0.051	0.051	0.000	0.000	0.000	0.000
519	A	571	THR	0	0.033	0.010	67.047	0.074	0.074	0.000	0.000	0.000	0.000
520	A	572	GLY	0	0.024	0.020	68.287	0.014	0.014	0.000	0.000	0.000	0.000
521	A	573	LYS	1	0.755	0.858	61.104	-5.156	-5.156	0.000	0.000	0.000	0.000
522	A	574	LEU	0	-0.014	-0.002	61.973	0.091	0.091	0.000	0.000	0.000	0.000
523	A	575	THR	0	-0.050	-0.031	64.526	-0.082	-0.082	0.000	0.000	0.000	0.000
524	A	576	LEU	0	0.024	0.023	66.262	0.040	0.040	0.000	0.000	0.000	0.000
525	A	577	PRO	0	0.021	0.007	67.876	-0.031	-0.031	0.000	0.000	0.000	0.000
526	A	578	PRO	0	-0.009	-0.019	70.697	-0.027	-0.027	0.000	0.000	0.000	0.000
527	A	579	GLY	0	0.011	0.016	74.392	-0.029	-0.029	0.000	0.000	0.000	0.000
528	A	580	ALA	0	-0.022	0.012	71.154	-0.024	-0.024	0.000	0.000	0.000	0.000
529	A	581	THR	0	-0.023	-0.018	72.551	-0.017	-0.017	0.000	0.000	0.000	0.000
530	A	582	VAL	0	-0.003	-0.011	66.755	0.050	0.050	0.000	0.000	0.000	0.000
531	A	583	ASP	-1	-0.834	-0.895	69.507	4.510	4.510	0.000	0.000	0.000	0.000
532	A	584	HIS	0	-0.010	-0.013	65.995	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	585	MET	0	-0.044	-0.028	63.037	0.026	0.026	0.000	0.000	0.000	0.000
534	A	586	LEU	0	0.009	0.008	59.599	-0.024	-0.024	0.000	0.000	0.000	0.000
535	A	587	MET	0	-0.046	-0.023	55.625	-0.014	-0.014	0.000	0.000	0.000	0.000
536	A	588	GLU	-1	-0.814	-0.885	55.214	5.681	5.681	0.000	0.000	0.000	0.000
537	A	589	SER	0	-0.010	-0.020	49.198	0.079	0.079	0.000	0.000	0.000	0.000
538	A	590	ASP	-1	-0.842	-0.925	48.091	6.561	6.561	0.000	0.000	0.000	0.000
539	A	591	ASP	-1	-0.809	-0.887	47.489	6.649	6.649	0.000	0.000	0.000	0.000
540	A	592	GLN	0	-0.046	-0.009	49.586	0.012	0.012	0.000	0.000	0.000	0.000
541	A	593	LYS	1	0.909	0.946	51.212	-6.322	-6.322	0.000	0.000	0.000	0.000
542	A	594	LEU	0	0.017	0.010	55.077	-0.089	-0.089	0.000	0.000	0.000	0.000
543	A	595	LEU	0	0.016	0.011	58.569	0.039	0.039	0.000	0.000	0.000	0.000
544	A	596	MET	0	0.009	0.017	60.728	-0.070	-0.070	0.000	0.000	0.000	0.000
545	A	597	ALA	0	0.023	-0.018	63.233	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	598	SER	0	-0.010	-0.009	66.815	-0.034	-0.034	0.000	0.000	0.000	0.000
547	A	599	ASP	-1	-0.684	-0.833	70.266	4.394	4.394	0.000	0.000	0.000	0.000
548	A	600	ALA	0	-0.004	-0.003	72.903	-0.052	-0.052	0.000	0.000	0.000	0.000
549	A	601	GLY	0	-0.011	-0.003	72.514	-0.021	-0.021	0.000	0.000	0.000	0.000
550	A	602	TYR	0	-0.056	-0.038	68.302	0.038	0.038	0.000	0.000	0.000	0.000
551	A	603	GLY	0	0.074	0.027	65.514	-0.025	-0.025	0.000	0.000	0.000	0.000
552	A	604	PHE	0	-0.049	-0.022	59.077	-0.012	-0.012	0.000	0.000	0.000	0.000
553	A	605	VAL	0	0.076	0.046	56.448	-0.024	-0.024	0.000	0.000	0.000	0.000
554	A	606	CYS	0	-0.076	-0.038	55.683	0.008	0.008	0.000	0.000	0.000	0.000
555	A	607	THR	0	-0.015	-0.016	50.605	0.012	0.012	0.000	0.000	0.000	0.000
556	A	608	PHE	0	0.053	0.025	52.870	-0.104	-0.104	0.000	0.000	0.000	0.000
557	A	609	ASN	0	-0.016	-0.019	48.372	-0.125	-0.125	0.000	0.000	0.000	0.000
558	A	610	ASP	-1	-0.805	-0.881	51.934	6.084	6.084	0.000	0.000	0.000	0.000
559	A	611	LEU	0	0.009	-0.003	54.446	-0.121	-0.121	0.000	0.000	0.000	0.000
560	A	612	VAL	0	-0.027	0.010	51.940	-0.118	-0.118	0.000	0.000	0.000	0.000
561	A	613	ALA	0	-0.031	-0.011	53.745	0.098	0.098	0.000	0.000	0.000	0.000
562	A	614	ARG	1	0.861	0.880	50.638	-6.401	-6.401	0.000	0.000	0.000	0.000
563	A	615	ASN	0	-0.024	0.002	55.371	0.028	0.028	0.000	0.000	0.000	0.000
564	A	616	ARG	1	0.883	0.923	57.300	-5.076	-5.076	0.000	0.000	0.000	0.000
565	A	617	ALA	0	0.017	0.011	60.859	-0.084	-0.084	0.000	0.000	0.000	0.000
566	A	618	GLY	0	0.061	0.047	59.920	-0.074	-0.074	0.000	0.000	0.000	0.000
567	A	619	LYS	1	0.768	0.866	55.224	-5.800	-5.800	0.000	0.000	0.000	0.000
568	A	620	ALA	0	-0.016	-0.007	59.859	-0.067	-0.067	0.000	0.000	0.000	0.000
569	A	621	LEU	0	-0.022	-0.009	58.591	0.086	0.086	0.000	0.000	0.000	0.000
570	A	622	ILE	0	0.013	0.009	61.545	0.039	0.039	0.000	0.000	0.000	0.000
571	A	623	THR	0	-0.044	-0.032	64.629	-0.033	-0.033	0.000	0.000	0.000	0.000
572	A	624	LEU	0	0.019	0.012	67.166	-0.015	-0.015	0.000	0.000	0.000	0.000
573	A	625	PRO	0	-0.070	-0.042	70.515	-0.019	-0.019	0.000	0.000	0.000	0.000
574	A	626	GLU	-1	-0.901	-0.955	73.469	4.137	4.137	0.000	0.000	0.000	0.000
575	A	627	ASN	0	-0.072	-0.053	76.926	0.002	0.002	0.000	0.000	0.000	0.000
576	A	628	ALA	0	-0.015	0.020	73.435	-0.017	-0.017	0.000	0.000	0.000	0.000
577	A	629	HIS	0	-0.006	-0.025	72.935	0.000	0.000	0.000	0.000	0.000	0.000
578	A	630	VAL	0	-0.029	-0.021	66.519	0.035	0.035	0.000	0.000	0.000	0.000
579	A	631	MET	0	-0.018	0.007	68.476	-0.057	-0.057	0.000	0.000	0.000	0.000
580	A	632	PRO	0	-0.006	-0.019	67.587	0.065	0.065	0.000	0.000	0.000	0.000
581	A	633	PRO	0	-0.016	-0.001	62.595	0.010	0.010	0.000	0.000	0.000	0.000
582	A	634	VAL	0	-0.029	-0.001	63.542	0.000	0.000	0.000	0.000	0.000	0.000
583	A	635	VAL	0	0.017	-0.002	58.080	0.080	0.080	0.000	0.000	0.000	0.000
584	A	636	ILE	0	-0.057	-0.023	57.585	-0.073	-0.073	0.000	0.000	0.000	0.000
585	A	637	GLU	-1	-0.941	-0.970	56.903	5.567	5.567	0.000	0.000	0.000	0.000
586	A	638	ASP	-1	-0.804	-0.873	55.596	5.954	5.954	0.000	0.000	0.000	0.000
587	A	639	ALA	0	-0.027	-0.011	54.364	-0.076	-0.076	0.000	0.000	0.000	0.000
588	A	640	SER	0	-0.086	-0.058	56.473	-0.088	-0.088	0.000	0.000	0.000	0.000
589	A	641	ASP	-1	-0.832	-0.912	59.273	5.294	5.294	0.000	0.000	0.000	0.000
590	A	642	MET	0	-0.050	-0.027	61.870	0.033	0.033	0.000	0.000	0.000	0.000
591	A	643	LEU	0	-0.002	0.009	63.966	-0.023	-0.023	0.000	0.000	0.000	0.000
592	A	644	LEU	0	-0.022	-0.019	66.140	-0.067	-0.067	0.000	0.000	0.000	0.000
593	A	645	ALA	0	0.011	0.005	69.915	0.011	0.011	0.000	0.000	0.000	0.000
594	A	646	ILE	0	-0.007	-0.021	72.170	-0.057	-0.057	0.000	0.000	0.000	0.000
595	A	647	THR	0	-0.042	-0.034	75.899	0.031	0.031	0.000	0.000	0.000	0.000
596	A	648	GLN	0	-0.056	-0.031	78.121	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	649	ALA	0	-0.026	-0.010	81.194	-0.049	-0.049	0.000	0.000	0.000	0.000
598	A	650	GLY	0	0.011	0.013	81.658	-0.053	-0.053	0.000	0.000	0.000	0.000
599	A	651	ARG	1	0.780	0.874	79.396	-4.045	-4.045	0.000	0.000	0.000	0.000
600	A	652	MET	0	0.003	0.012	75.516	0.013	0.013	0.000	0.000	0.000	0.000
601	A	653	LEU	0	-0.030	-0.013	71.564	-0.044	-0.044	0.000	0.000	0.000	0.000
602	A	654	MET	0	-0.032	0.003	68.915	0.031	0.031	0.000	0.000	0.000	0.000
603	A	655	PHE	0	0.053	0.022	64.744	-0.037	-0.037	0.000	0.000	0.000	0.000
604	A	656	PRO	0	0.071	0.023	61.688	0.005	0.005	0.000	0.000	0.000	0.000
605	A	657	VAL	0	0.020	-0.005	59.147	-0.005	-0.005	0.000	0.000	0.000	0.000
606	A	658	SER	0	-0.043	-0.039	57.197	0.060	0.060	0.000	0.000	0.000	0.000
607	A	659	ASP	-1	-0.846	-0.899	58.922	5.164	5.164	0.000	0.000	0.000	0.000
608	A	660	LEU	0	-0.063	-0.017	61.353	-0.055	-0.055	0.000	0.000	0.000	0.000
609	A	661	PRO	0	-0.001	-0.003	58.493	0.093	0.093	0.000	0.000	0.000	0.000
610	A	662	GLN	0	0.037	0.035	51.501	-0.043	-0.043	0.000	0.000	0.000	0.000
611	A	663	LEU	0	-0.056	-0.032	56.114	0.027	0.027	0.000	0.000	0.000	0.000
612	A	664	SER	0	0.048	0.007	53.417	0.011	0.011	0.000	0.000	0.000	0.000
613	A	665	LYS	1	0.901	0.952	55.913	-5.683	-5.683	0.000	0.000	0.000	0.000
614	A	666	GLY	0	-0.010	0.008	59.432	0.030	0.030	0.000	0.000	0.000	0.000
615	A	667	LYS	1	0.942	0.984	62.800	-4.655	-4.655	0.000	0.000	0.000	0.000
616	A	668	GLY	0	0.032	0.037	63.299	-0.037	-0.037	0.000	0.000	0.000	0.000
617	A	669	ASN	0	-0.076	-0.053	63.071	0.012	0.012	0.000	0.000	0.000	0.000
618	A	670	LYS	1	0.885	0.938	66.068	-4.472	-4.472	0.000	0.000	0.000	0.000
619	A	671	ILE	0	0.037	0.035	66.150	0.045	0.045	0.000	0.000	0.000	0.000
620	A	672	ILE	0	0.030	0.006	68.978	-0.013	-0.013	0.000	0.000	0.000	0.000
621	A	673	ASN	0	-0.064	-0.036	72.764	0.023	0.023	0.000	0.000	0.000	0.000
622	A	674	ILE	0	0.009	0.025	75.332	-0.055	-0.055	0.000	0.000	0.000	0.000
623	A	675	PRO	0	-0.018	-0.011	76.854	0.066	0.066	0.000	0.000	0.000	0.000
624	A	676	SER	0	0.012	-0.008	76.413	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	677	ALA	0	0.106	0.054	78.162	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	678	GLU	-1	-0.958	-0.977	81.390	3.895	3.895	0.000	0.000	0.000	0.000
627	A	679	ALA	0	0.029	0.010	77.576	-0.020	-0.020	0.000	0.000	0.000	0.000
628	A	680	ALA	0	0.004	0.017	79.683	-0.010	-0.010	0.000	0.000	0.000	0.000
629	A	681	ARG	1	0.795	0.890	80.644	-3.854	-3.854	0.000	0.000	0.000	0.000
630	A	682	GLY	0	0.033	0.027	81.566	-0.040	-0.040	0.000	0.000	0.000	0.000
631	A	683	GLU	-1	-0.885	-0.922	82.629	3.752	3.752	0.000	0.000	0.000	0.000
632	A	684	ASP	-1	-0.762	-0.881	81.018	4.050	4.050	0.000	0.000	0.000	0.000
633	A	685	GLY	0	0.061	0.022	77.664	0.017	0.017	0.000	0.000	0.000	0.000
634	A	686	LEU	0	-0.062	-0.028	70.587	-0.034	-0.034	0.000	0.000	0.000	0.000
635	A	687	ALA	0	0.025	0.013	74.743	0.025	0.025	0.000	0.000	0.000	0.000
636	A	688	GLN	0	-0.010	-0.001	73.854	0.069	0.069	0.000	0.000	0.000	0.000
637	A	689	LEU	0	-0.011	-0.009	67.144	-0.010	-0.010	0.000	0.000	0.000	0.000
638	A	690	TYR	0	-0.027	-0.027	67.721	0.012	0.012	0.000	0.000	0.000	0.000
639	A	691	VAL	0	0.025	0.006	61.646	0.000	0.000	0.000	0.000	0.000	0.000
640	A	692	LEU	0	-0.024	0.000	64.982	-0.014	-0.014	0.000	0.000	0.000	0.000
641	A	693	PRO	0	0.118	0.066	62.644	-0.007	-0.007	0.000	0.000	0.000	0.000
642	A	694	PRO	0	0.033	0.025	62.213	-0.128	-0.128	0.000	0.000	0.000	0.000
643	A	695	GLN	0	-0.055	-0.041	65.342	-0.068	-0.068	0.000	0.000	0.000	0.000
644	A	696	SER	0	0.024	0.024	67.722	-0.066	-0.066	0.000	0.000	0.000	0.000
645	A	697	THR	0	-0.027	-0.023	69.489	-0.075	-0.075	0.000	0.000	0.000	0.000
646	A	698	LEU	0	0.010	0.011	70.841	0.031	0.031	0.000	0.000	0.000	0.000
647	A	699	THR	0	-0.040	-0.032	74.581	-0.102	-0.102	0.000	0.000	0.000	0.000
648	A	700	ILE	0	0.016	0.007	76.469	0.030	0.030	0.000	0.000	0.000	0.000
649	A	701	HIS	0	-0.111	-0.069	78.497	-0.113	-0.113	0.000	0.000	0.000	0.000
650	A	702	VAL	0	0.049	0.015	81.424	0.013	0.013	0.000	0.000	0.000	0.000
651	A	703	GLY	0	0.066	0.029	84.468	-0.064	-0.064	0.000	0.000	0.000	0.000
652	A	704	LYS	1	0.821	0.889	85.320	-3.795	-3.795	0.000	0.000	0.000	0.000
653	A	705	ARG	1	0.931	0.982	86.285	-3.743	-3.743	0.000	0.000	0.000	0.000
654	A	706	LYS	1	0.971	0.979	82.030	-3.920	-3.920	0.000	0.000	0.000	0.000
655	A	707	ILE	0	-0.001	0.002	81.586	-0.028	-0.028	0.000	0.000	0.000	0.000
656	A	708	LYS	1	0.835	0.897	77.963	-4.133	-4.133	0.000	0.000	0.000	0.000
657	A	709	LEU	0	-0.035	-0.019	76.779	-0.048	-0.048	0.000	0.000	0.000	0.000
658	A	710	ARG	1	0.832	0.886	75.812	-4.078	-4.078	0.000	0.000	0.000	0.000
659	A	711	PRO	0	0.072	0.035	71.549	-0.015	-0.015	0.000	0.000	0.000	0.000
660	A	712	GLU	-1	-0.822	-0.893	73.500	4.183	4.183	0.000	0.000	0.000	0.000
661	A	713	GLU	-1	-0.842	-0.911	76.403	4.086	4.086	0.000	0.000	0.000	0.000
662	A	714	LEU	0	0.032	0.010	71.794	-0.015	-0.015	0.000	0.000	0.000	0.000
663	A	715	GLN	0	0.008	0.010	71.768	-0.030	-0.030	0.000	0.000	0.000	0.000
664	A	716	LYS	1	0.831	0.923	74.015	-4.109	-4.109	0.000	0.000	0.000	0.000
665	A	717	VAL	0	-0.046	-0.022	74.503	-0.055	-0.055	0.000	0.000	0.000	0.000
666	A	718	THR	0	-0.022	-0.012	69.701	0.064	0.064	0.000	0.000	0.000	0.000
667	A	719	GLY	0	-0.021	-0.017	71.107	-0.058	-0.058	0.000	0.000	0.000	0.000
668	A	720	GLU	-1	-0.842	-0.889	69.188	4.630	4.630	0.000	0.000	0.000	0.000
669	A	721	ARG	1	0.863	0.918	63.831	-5.179	-5.179	0.000	0.000	0.000	0.000
670	A	722	GLY	0	-0.029	-0.010	68.894	-0.004	-0.004	0.000	0.000	0.000	0.000
671	A	723	ARG	1	0.812	0.884	71.175	-4.574	-4.574	0.000	0.000	0.000	0.000
672	A	724	ARG	1	0.963	0.972	74.449	-3.986	-3.986	0.000	0.000	0.000	0.000
673	A	725	GLY	0	0.053	0.039	76.527	-0.024	-0.024	0.000	0.000	0.000	0.000
674	A	726	THR	0	-0.002	-0.002	77.285	-0.055	-0.055	0.000	0.000	0.000	0.000
675	A	727	LEU	0	-0.047	-0.016	80.003	0.016	0.016	0.000	0.000	0.000	0.000
676	A	728	MET	0	0.023	0.014	80.247	-0.036	-0.036	0.000	0.000	0.000	0.000
677	A	729	ARG	1	0.959	0.962	83.567	-3.632	-3.632	0.000	0.000	0.000	0.000
678	A	730	GLY	0	0.007	0.003	86.912	-0.007	-0.007	0.000	0.000	0.000	0.000
679	A	731	LEU	0	-0.041	-0.005	79.218	-0.005	-0.005	0.000	0.000	0.000	0.000
680	A	732	GLN	0	-0.013	-0.025	82.322	0.011	0.011	0.000	0.000	0.000	0.000
681	A	733	ARG	1	0.920	0.944	82.939	-3.727	-3.727	0.000	0.000	0.000	0.000
682	A	734	ILE	0	-0.002	0.015	77.986	-0.014	-0.014	0.000	0.000	0.000	0.000
683	A	735	ASP	-1	-0.808	-0.875	79.438	3.972	3.972	0.000	0.000	0.000	0.000
684	A	736	ARG	1	0.850	0.904	74.568	-4.270	-4.270	0.000	0.000	0.000	0.000
685	A	737	VAL	0	0.014	0.011	73.197	-0.062	-0.062	0.000	0.000	0.000	0.000
686	A	738	GLU	-1	-0.831	-0.885	72.715	4.305	4.305	0.000	0.000	0.000	0.000
687	A	739	ILE	0	0.044	0.006	67.763	-0.040	-0.040	0.000	0.000	0.000	0.000
688	A	740	ASP	-1	-0.791	-0.846	70.524	4.357	4.357	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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