FMO DATABASE

FMODB ID: MNZ4Z

Calculation Name: 5B86-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B86

Chain ID: A

ChEMBL ID:

UniProt ID: Q61333

Base Structure: X-ray

Registration Date: 2023-09-23

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	584
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10360521.800567
FMO2-HF: Nuclear repulsion	10129117.002132
FMO2-HF: Total energy	-231404.798435
FMO2-MP2: Total energy	-232084.829661

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:67:ASP)

Summations of interaction energy for fragment #1(A:67: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.
124.043	125.805	0.002	-0.892	-0.873	0.002

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.994 / q_NPA : -1.010

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	69	PRO	0	-0.040	-0.038	3.804	5.091	6.853	0.002	-0.892	-0.873	0.002
4	A	70	LEU	0	0.015	-0.008	6.402	0.386	0.386	0.000	0.000	0.000	0.000
5	A	71	PRO	0	-0.030	0.006	9.055	-1.562	-1.562	0.000	0.000	0.000	0.000
6	A	72	THR	0	-0.023	-0.002	11.857	-1.123	-1.123	0.000	0.000	0.000	0.000
7	A	73	VAL	0	0.034	0.004	14.018	0.548	0.548	0.000	0.000	0.000	0.000
8	A	74	GLU	-1	-0.955	-0.986	16.462	15.212	15.212	0.000	0.000	0.000	0.000
9	A	75	GLU	-1	-0.818	-0.920	10.585	23.698	23.698	0.000	0.000	0.000	0.000
10	A	76	LEU	0	0.002	0.002	11.405	0.082	0.082	0.000	0.000	0.000	0.000
11	A	77	LYS	1	0.885	0.939	13.226	-14.066	-14.066	0.000	0.000	0.000	0.000
12	A	78	GLU	-1	-0.938	-0.968	14.143	17.753	17.753	0.000	0.000	0.000	0.000
13	A	79	ALA	0	-0.015	-0.004	11.093	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	80	LEU	0	-0.055	-0.043	12.981	-0.221	-0.221	0.000	0.000	0.000	0.000
15	A	81	GLU	-1	-0.905	-0.955	15.443	13.313	13.313	0.000	0.000	0.000	0.000
16	A	82	HIS	0	-0.067	-0.007	14.237	-0.971	-0.971	0.000	0.000	0.000	0.000
17	A	83	GLY	0	0.044	0.018	15.432	0.597	0.597	0.000	0.000	0.000	0.000
18	A	84	ARG	1	0.849	0.944	8.667	-25.325	-25.325	0.000	0.000	0.000	0.000
19	A	85	LEU	0	0.069	0.012	12.266	0.441	0.441	0.000	0.000	0.000	0.000
20	A	86	GLU	-1	-0.960	-0.983	5.523	40.885	40.885	0.000	0.000	0.000	0.000
21	A	87	VAL	0	0.028	0.000	7.815	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	88	ALA	0	0.011	0.012	9.719	-1.179	-1.179	0.000	0.000	0.000	0.000
23	A	89	TRP	0	-0.007	-0.005	7.206	-3.326	-3.326	0.000	0.000	0.000	0.000
24	A	90	GLN	0	0.066	0.025	7.409	-3.009	-3.009	0.000	0.000	0.000	0.000
25	A	91	VAL	0	-0.012	0.003	12.340	-1.192	-1.192	0.000	0.000	0.000	0.000
26	A	92	LEU	0	0.007	0.018	15.508	-0.989	-0.989	0.000	0.000	0.000	0.000
27	A	93	ALA	0	-0.018	-0.001	14.005	-0.779	-0.779	0.000	0.000	0.000	0.000
28	A	94	LEU	0	0.016	0.010	15.621	-0.942	-0.942	0.000	0.000	0.000	0.000
29	A	95	GLU	-1	-0.808	-0.896	17.900	12.582	12.582	0.000	0.000	0.000	0.000
30	A	96	ARG	1	0.855	0.883	18.917	-14.964	-14.964	0.000	0.000	0.000	0.000
31	A	97	GLN	0	-0.038	-0.028	15.329	-1.042	-1.042	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.064	-0.010	20.500	-0.610	-0.610	0.000	0.000	0.000	0.000
33	A	99	GLU	-1	-0.908	-0.969	23.372	12.098	12.098	0.000	0.000	0.000	0.000
34	A	100	ALA	0	-0.017	-0.010	22.675	-0.496	-0.496	0.000	0.000	0.000	0.000
35	A	101	ALA	0	-0.021	-0.036	23.808	-0.470	-0.470	0.000	0.000	0.000	0.000
36	A	102	ALA	0	-0.007	0.004	25.551	-0.446	-0.446	0.000	0.000	0.000	0.000
37	A	103	ALA	0	-0.008	0.013	28.312	-0.428	-0.428	0.000	0.000	0.000	0.000
38	A	104	ALA	0	-0.011	0.003	27.264	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	105	GLY	0	-0.053	-0.018	29.376	-0.289	-0.289	0.000	0.000	0.000	0.000
40	A	106	GLY	0	-0.062	-0.049	31.539	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	107	MET	0	-0.045	-0.018	27.274	0.597	0.597	0.000	0.000	0.000	0.000
42	A	108	SER	0	0.025	0.033	30.863	-0.372	-0.372	0.000	0.000	0.000	0.000
43	A	109	ASN	0	0.069	0.018	31.661	0.442	0.442	0.000	0.000	0.000	0.000
44	A	110	GLU	-1	-0.925	-0.970	32.766	8.875	8.875	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.917	-0.964	27.688	11.512	11.512	0.000	0.000	0.000	0.000
46	A	112	LEU	0	-0.015	-0.015	28.287	0.444	0.444	0.000	0.000	0.000	0.000
47	A	113	VAL	0	0.057	0.029	28.225	0.331	0.331	0.000	0.000	0.000	0.000
48	A	114	TRP	0	-0.023	0.001	25.088	0.080	0.080	0.000	0.000	0.000	0.000
49	A	115	ARG	1	0.950	0.951	22.458	-12.841	-12.841	0.000	0.000	0.000	0.000
50	A	116	GLN	0	0.018	0.018	23.878	0.382	0.382	0.000	0.000	0.000	0.000
51	A	117	SER	0	0.005	0.006	25.572	0.085	0.085	0.000	0.000	0.000	0.000
52	A	118	LYS	1	0.867	0.935	22.130	-11.883	-11.883	0.000	0.000	0.000	0.000
53	A	119	VAL	0	0.050	0.033	20.189	0.439	0.439	0.000	0.000	0.000	0.000
54	A	120	GLU	-1	-0.807	-0.910	21.788	12.509	12.509	0.000	0.000	0.000	0.000
55	A	121	ALA	0	-0.023	0.003	23.682	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.004	0.003	16.441	0.071	0.071	0.000	0.000	0.000	0.000
57	A	123	TYR	0	0.003	-0.021	19.549	0.334	0.334	0.000	0.000	0.000	0.000
58	A	124	VAL	0	-0.033	-0.010	21.254	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	125	LEU	0	0.023	0.021	18.816	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	126	LEU	0	0.000	-0.001	16.141	0.072	0.072	0.000	0.000	0.000	0.000
61	A	127	CYS	0	-0.065	-0.037	19.196	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	128	ASP	-1	-0.876	-0.943	22.367	11.672	11.672	0.000	0.000	0.000	0.000
63	A	129	GLN	0	-0.019	0.001	17.823	0.155	0.155	0.000	0.000	0.000	0.000
64	A	130	VAL	0	-0.028	-0.011	19.013	0.023	0.023	0.000	0.000	0.000	0.000
65	A	131	LEU	0	-0.023	-0.026	20.773	-0.374	-0.374	0.000	0.000	0.000	0.000
66	A	132	GLY	0	-0.031	-0.013	23.703	-0.351	-0.351	0.000	0.000	0.000	0.000
67	A	133	VAL	0	0.012	0.019	19.137	-0.183	-0.183	0.000	0.000	0.000	0.000
68	A	134	LEU	0	-0.059	-0.041	21.995	-0.385	-0.385	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.852	0.951	24.918	-10.829	-10.829	0.000	0.000	0.000	0.000
70	A	136	ARG	1	0.906	0.946	26.566	-10.077	-10.077	0.000	0.000	0.000	0.000
71	A	137	PRO	0	0.039	0.040	24.628	0.265	0.265	0.000	0.000	0.000	0.000
72	A	138	LEU	0	-0.114	-0.061	25.389	0.015	0.015	0.000	0.000	0.000	0.000
73	A	139	GLU	-1	-0.880	-0.935	21.559	13.321	13.321	0.000	0.000	0.000	0.000
74	A	140	ALA	0	0.003	-0.022	18.873	0.273	0.273	0.000	0.000	0.000	0.000
75	A	141	ALA	0	0.006	0.009	17.446	-0.325	-0.325	0.000	0.000	0.000	0.000
76	A	142	PRO	0	-0.053	-0.025	14.645	0.925	0.925	0.000	0.000	0.000	0.000
77	A	143	GLU	-1	-0.777	-0.916	15.912	13.213	13.213	0.000	0.000	0.000	0.000
78	A	144	ARG	1	0.966	0.977	16.173	-17.039	-17.039	0.000	0.000	0.000	0.000
79	A	145	LEU	0	-0.040	0.000	11.549	0.173	0.173	0.000	0.000	0.000	0.000
80	A	146	SER	0	0.073	0.015	15.112	0.254	0.254	0.000	0.000	0.000	0.000
81	A	147	GLN	0	0.002	0.007	18.260	-0.359	-0.359	0.000	0.000	0.000	0.000
82	A	148	ALA	0	0.027	0.016	15.473	-0.299	-0.299	0.000	0.000	0.000	0.000
83	A	149	LEU	0	-0.002	0.008	16.087	-0.195	-0.195	0.000	0.000	0.000	0.000
84	A	150	ALA	0	-0.089	-0.046	17.661	-0.526	-0.526	0.000	0.000	0.000	0.000
85	A	151	VAL	0	0.034	0.018	20.208	-0.685	-0.685	0.000	0.000	0.000	0.000
86	A	152	VAL	0	0.035	0.037	16.327	-0.284	-0.284	0.000	0.000	0.000	0.000
87	A	153	SER	0	-0.019	-0.030	19.364	-0.435	-0.435	0.000	0.000	0.000	0.000
88	A	154	GLN	0	-0.031	-0.010	21.587	-0.744	-0.744	0.000	0.000	0.000	0.000
89	A	155	GLU	-1	-0.806	-0.921	20.508	14.281	14.281	0.000	0.000	0.000	0.000
90	A	156	GLU	-1	-0.850	-0.912	21.383	13.829	13.829	0.000	0.000	0.000	0.000
91	A	157	LEU	0	-0.206	-0.085	23.474	-0.554	-0.554	0.000	0.000	0.000	0.000
92	A	158	GLU	-1	-1.004	-0.993	26.653	10.487	10.487	0.000	0.000	0.000	0.000
93	A	159	ASP	-1	-0.811	-0.866	24.319	12.640	12.640	0.000	0.000	0.000	0.000
94	A	160	ARG	1	0.893	0.972	26.300	-12.397	-12.397	0.000	0.000	0.000	0.000
95	A	161	ARG	1	0.941	0.970	28.292	-9.312	-9.312	0.000	0.000	0.000	0.000
96	A	162	ALA	0	-0.083	-0.066	31.627	-0.201	-0.201	0.000	0.000	0.000	0.000
97	A	163	SER	0	-0.035	-0.014	29.962	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	164	GLY	0	0.126	0.060	28.340	0.030	0.030	0.000	0.000	0.000	0.000
99	A	165	GLY	0	-0.029	-0.014	29.307	0.063	0.063	0.000	0.000	0.000	0.000
100	A	166	PRO	0	-0.069	-0.033	32.096	-0.254	-0.254	0.000	0.000	0.000	0.000
101	A	167	LEU	0	0.022	0.028	29.785	0.310	0.310	0.000	0.000	0.000	0.000
102	A	168	ALA	0	-0.002	0.003	32.089	-0.336	-0.336	0.000	0.000	0.000	0.000
103	A	169	ALA	0	0.023	-0.011	33.348	0.115	0.115	0.000	0.000	0.000	0.000
104	A	170	ALA	0	-0.026	-0.018	33.953	0.106	0.106	0.000	0.000	0.000	0.000
105	A	171	LEU	0	-0.002	-0.008	28.417	0.192	0.192	0.000	0.000	0.000	0.000
106	A	172	GLU	-1	-0.941	-0.956	30.960	9.220	9.220	0.000	0.000	0.000	0.000
107	A	173	ALA	0	-0.031	-0.017	31.086	0.305	0.305	0.000	0.000	0.000	0.000
108	A	174	THR	0	0.029	0.002	27.288	-0.201	-0.201	0.000	0.000	0.000	0.000
109	A	175	ARG	1	0.832	0.928	21.944	-13.221	-13.221	0.000	0.000	0.000	0.000
110	A	176	PRO	0	0.019	0.003	28.167	0.181	0.181	0.000	0.000	0.000	0.000
111	A	177	ARG	1	0.826	0.908	23.502	-12.865	-12.865	0.000	0.000	0.000	0.000
112	A	178	ARG	1	0.924	0.945	27.968	-9.457	-9.457	0.000	0.000	0.000	0.000
113	A	179	TRP	0	0.079	0.024	20.182	-0.173	-0.173	0.000	0.000	0.000	0.000
114	A	180	LEU	0	0.074	0.060	26.468	-0.222	-0.222	0.000	0.000	0.000	0.000
115	A	181	GLN	0	-0.030	-0.033	27.696	-0.228	-0.228	0.000	0.000	0.000	0.000
116	A	182	ARG	1	0.937	0.970	27.083	-11.032	-11.032	0.000	0.000	0.000	0.000
117	A	183	TRP	0	0.057	0.032	26.799	-0.218	-0.218	0.000	0.000	0.000	0.000
118	A	184	ARG	1	0.946	0.982	28.657	-9.746	-9.746	0.000	0.000	0.000	0.000
119	A	185	GLY	0	-0.005	0.001	32.120	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	186	VAL	0	0.003	0.004	28.712	-0.189	-0.189	0.000	0.000	0.000	0.000
121	A	187	VAL	0	0.005	-0.002	30.373	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	188	ALA	0	0.011	-0.011	32.637	-0.223	-0.223	0.000	0.000	0.000	0.000
123	A	189	GLU	-1	-0.863	-0.928	32.744	9.115	9.115	0.000	0.000	0.000	0.000
124	A	190	VAL	0	-0.031	-0.021	31.829	-0.138	-0.138	0.000	0.000	0.000	0.000
125	A	191	ALA	0	-0.012	-0.018	35.187	-0.175	-0.175	0.000	0.000	0.000	0.000
126	A	192	ALA	0	0.006	-0.006	37.734	-0.225	-0.225	0.000	0.000	0.000	0.000
127	A	193	GLU	-1	-0.931	-0.949	35.602	8.427	8.427	0.000	0.000	0.000	0.000
128	A	194	ARG	1	0.847	0.929	36.473	-8.331	-8.331	0.000	0.000	0.000	0.000
129	A	195	LEU	0	-0.035	-0.018	39.934	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	196	ASP	-1	-0.834	-0.914	42.463	6.809	6.809	0.000	0.000	0.000	0.000
131	A	197	ALA	0	-0.052	-0.003	42.238	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	198	GLN	0	0.010	-0.022	44.145	-0.150	-0.150	0.000	0.000	0.000	0.000
133	A	199	PRO	0	-0.039	0.006	47.418	0.045	0.045	0.000	0.000	0.000	0.000
134	A	200	ALA	0	-0.013	-0.022	48.709	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	201	THR	0	-0.020	-0.010	50.472	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	202	ALA	0	0.014	0.021	54.177	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	203	PRO	0	-0.048	-0.036	56.669	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	204	GLU	-1	-0.849	-0.918	60.077	4.948	4.948	0.000	0.000	0.000	0.000
139	A	205	GLY	0	-0.049	-0.021	58.688	0.101	0.101	0.000	0.000	0.000	0.000
140	A	206	ARG	1	0.933	0.982	55.070	-5.678	-5.678	0.000	0.000	0.000	0.000
141	A	207	SER	0	0.000	0.007	58.714	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	208	GLU	-1	-0.875	-0.924	55.896	5.639	5.639	0.000	0.000	0.000	0.000
143	A	209	ALA	0	0.036	0.014	54.795	0.124	0.124	0.000	0.000	0.000	0.000
144	A	210	GLU	-1	-0.863	-0.964	54.590	5.573	5.573	0.000	0.000	0.000	0.000
145	A	211	SER	0	-0.031	-0.017	53.731	0.070	0.070	0.000	0.000	0.000	0.000
146	A	212	ARG	1	0.878	0.943	47.011	-6.430	-6.430	0.000	0.000	0.000	0.000
147	A	213	PHE	0	0.030	0.005	49.913	0.122	0.122	0.000	0.000	0.000	0.000
148	A	214	LEU	0	-0.032	-0.007	50.336	0.117	0.117	0.000	0.000	0.000	0.000
149	A	215	HIS	0	0.018	0.018	44.124	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	216	MET	0	-0.005	0.049	45.796	0.120	0.120	0.000	0.000	0.000	0.000
151	A	217	GLY	0	0.026	-0.004	45.400	0.148	0.148	0.000	0.000	0.000	0.000
152	A	218	ARG	1	0.867	0.939	45.953	-6.239	-6.239	0.000	0.000	0.000	0.000
153	A	219	THR	0	0.021	-0.031	40.904	0.108	0.108	0.000	0.000	0.000	0.000
154	A	220	MET	0	-0.017	0.015	41.247	0.155	0.155	0.000	0.000	0.000	0.000
155	A	221	LYS	1	0.885	0.943	41.232	-6.723	-6.723	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.907	-0.969	40.349	7.380	7.380	0.000	0.000	0.000	0.000
157	A	223	ASP	-1	-0.781	-0.853	37.030	8.373	8.373	0.000	0.000	0.000	0.000
158	A	224	LEU	0	-0.022	-0.013	36.340	0.305	0.305	0.000	0.000	0.000	0.000
159	A	225	GLU	-1	-0.875	-0.944	37.258	7.558	7.558	0.000	0.000	0.000	0.000
160	A	226	VAL	0	0.008	0.008	32.898	0.228	0.228	0.000	0.000	0.000	0.000
161	A	227	VAL	0	-0.027	-0.011	32.422	0.342	0.342	0.000	0.000	0.000	0.000
162	A	228	VAL	0	-0.019	-0.018	32.667	0.294	0.294	0.000	0.000	0.000	0.000
163	A	229	GLU	-1	-0.965	-0.961	34.192	8.522	8.522	0.000	0.000	0.000	0.000
164	A	230	ARG	1	0.890	0.924	28.598	-9.913	-9.913	0.000	0.000	0.000	0.000
165	A	231	LEU	0	0.016	0.009	27.597	0.394	0.394	0.000	0.000	0.000	0.000
166	A	232	LYS	1	0.940	0.982	28.349	-9.179	-9.179	0.000	0.000	0.000	0.000
167	A	233	PRO	0	-0.058	-0.019	27.375	0.145	0.145	0.000	0.000	0.000	0.000
168	A	234	LEU	0	-0.037	-0.012	23.212	0.430	0.430	0.000	0.000	0.000	0.000
169	A	235	PHE	0	0.004	-0.009	23.427	0.556	0.556	0.000	0.000	0.000	0.000
170	A	236	PRO	0	-0.004	-0.002	22.201	-0.235	-0.235	0.000	0.000	0.000	0.000
171	A	237	ASP	-1	-0.890	-0.954	25.129	10.956	10.956	0.000	0.000	0.000	0.000
172	A	238	GLU	-1	-0.946	-0.967	24.837	12.138	12.138	0.000	0.000	0.000	0.000
173	A	239	PHE	0	-0.020	-0.014	22.653	-0.364	-0.364	0.000	0.000	0.000	0.000
174	A	240	ASN	0	-0.021	-0.007	28.660	-0.518	-0.518	0.000	0.000	0.000	0.000
175	A	241	VAL	0	0.046	0.032	28.937	-0.250	-0.250	0.000	0.000	0.000	0.000
176	A	242	VAL	0	0.051	0.022	30.973	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	243	ARG	1	0.957	0.991	34.536	-8.621	-8.621	0.000	0.000	0.000	0.000
178	A	244	THR	0	0.007	-0.008	31.933	-0.246	-0.246	0.000	0.000	0.000	0.000
179	A	245	TYR	0	0.027	0.010	29.757	-0.202	-0.202	0.000	0.000	0.000	0.000
180	A	246	ALA	0	0.031	0.010	35.529	-0.205	-0.205	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.887	-0.962	38.336	7.740	7.740	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.025	-0.011	35.973	-0.161	-0.161	0.000	0.000	0.000	0.000
183	A	249	TYR	0	-0.046	-0.081	36.539	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	250	HIS	0	0.039	0.070	40.726	-0.164	-0.164	0.000	0.000	0.000	0.000
185	A	251	TYR	0	-0.072	-0.047	41.006	-0.303	-0.303	0.000	0.000	0.000	0.000
186	A	252	HIS	0	-0.024	0.004	42.034	-0.128	-0.128	0.000	0.000	0.000	0.000
187	A	253	PHE	0	0.018	-0.001	44.051	-0.188	-0.188	0.000	0.000	0.000	0.000
188	A	254	ALA	0	-0.001	-0.014	46.765	-0.165	-0.165	0.000	0.000	0.000	0.000
189	A	255	SER	0	-0.003	0.007	46.181	-0.199	-0.199	0.000	0.000	0.000	0.000
190	A	256	HIS	0	0.015	0.007	48.184	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	257	LEU	0	-0.022	-0.014	49.923	-0.148	-0.148	0.000	0.000	0.000	0.000
192	A	258	CYS	0	-0.055	-0.038	51.261	-0.160	-0.160	0.000	0.000	0.000	0.000
193	A	259	ALA	0	-0.014	0.001	51.814	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	260	LEU	0	-0.013	-0.009	53.761	-0.100	-0.100	0.000	0.000	0.000	0.000
195	A	261	ALA	0	-0.010	-0.007	56.301	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	262	GLN	0	-0.123	-0.031	55.421	-0.120	-0.120	0.000	0.000	0.000	0.000
197	A	263	PHE	0	-0.007	-0.019	58.893	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	264	GLU	-1	-0.950	-0.955	61.616	4.676	4.676	0.000	0.000	0.000	0.000
199	A	265	LEU	0	-0.023	-0.004	61.193	0.001	0.001	0.000	0.000	0.000	0.000
200	A	266	CYS	0	-0.020	-0.014	63.733	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	267	GLU	-1	-0.860	-0.929	65.357	4.540	4.540	0.000	0.000	0.000	0.000
202	A	268	ARG	1	0.880	0.913	62.982	-4.953	-4.953	0.000	0.000	0.000	0.000
203	A	269	ASP	-1	-0.825	-0.922	61.475	5.217	5.217	0.000	0.000	0.000	0.000
204	A	270	THR	0	0.014	-0.002	61.164	0.093	0.093	0.000	0.000	0.000	0.000
205	A	271	TYR	0	0.002	-0.005	62.191	0.048	0.048	0.000	0.000	0.000	0.000
206	A	272	LEU	0	-0.003	0.010	57.718	0.073	0.073	0.000	0.000	0.000	0.000
207	A	273	LEU	0	0.022	-0.001	56.932	0.116	0.116	0.000	0.000	0.000	0.000
208	A	274	LEU	0	-0.012	-0.010	57.324	0.094	0.094	0.000	0.000	0.000	0.000
209	A	275	LEU	0	0.018	0.024	58.002	0.043	0.043	0.000	0.000	0.000	0.000
210	A	276	TRP	0	0.000	-0.008	50.719	0.123	0.123	0.000	0.000	0.000	0.000
211	A	277	VAL	0	-0.057	-0.031	53.966	0.113	0.113	0.000	0.000	0.000	0.000
212	A	278	GLN	0	-0.026	-0.022	54.520	0.157	0.157	0.000	0.000	0.000	0.000
213	A	279	ASN	0	-0.060	-0.015	56.779	0.034	0.034	0.000	0.000	0.000	0.000
214	A	280	LEU	0	0.015	0.004	53.921	0.069	0.069	0.000	0.000	0.000	0.000
215	A	281	TYR	0	0.009	-0.057	46.202	0.147	0.147	0.000	0.000	0.000	0.000
216	A	282	PRO	0	-0.035	-0.007	50.250	0.135	0.135	0.000	0.000	0.000	0.000
217	A	283	ASN	0	0.021	0.006	50.866	0.119	0.119	0.000	0.000	0.000	0.000
218	A	284	ASP	-1	-0.869	-0.931	50.943	6.034	6.034	0.000	0.000	0.000	0.000
219	A	285	ILE	0	-0.090	-0.035	45.488	0.123	0.123	0.000	0.000	0.000	0.000
220	A	286	LEU	0	-0.029	-0.020	45.762	0.143	0.143	0.000	0.000	0.000	0.000
221	A	287	ASN	0	-0.032	-0.015	46.337	0.160	0.160	0.000	0.000	0.000	0.000
222	A	288	SER	0	0.010	-0.001	48.408	0.012	0.012	0.000	0.000	0.000	0.000
223	A	289	PRO	0	-0.098	-0.039	44.677	0.017	0.017	0.000	0.000	0.000	0.000
224	A	290	LYS	1	0.905	0.950	39.772	-7.850	-7.850	0.000	0.000	0.000	0.000
225	A	291	LEU	0	-0.018	0.004	39.993	0.119	0.119	0.000	0.000	0.000	0.000
226	A	292	ALA	0	0.006	0.020	42.182	0.100	0.100	0.000	0.000	0.000	0.000
227	A	293	GLN	0	-0.030	-0.019	41.142	0.089	0.089	0.000	0.000	0.000	0.000
228	A	294	GLU	-1	-0.872	-0.944	36.638	8.711	8.711	0.000	0.000	0.000	0.000
229	A	295	LEU	0	-0.006	-0.020	40.535	0.066	0.066	0.000	0.000	0.000	0.000
230	A	296	GLN	0	-0.010	0.002	42.191	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	297	GLY	0	-0.016	-0.003	41.047	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	298	VAL	0	-0.103	-0.038	39.143	0.049	0.049	0.000	0.000	0.000	0.000
233	A	299	GLY	0	0.012	0.019	41.545	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	300	LEU	0	0.003	-0.002	42.189	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	301	GLY	0	0.005	0.008	45.717	-0.123	-0.123	0.000	0.000	0.000	0.000
236	A	302	SER	0	-0.171	-0.170	49.148	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	303	LEU	0	0.038	0.025	48.293	0.078	0.078	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.087	0.056	51.243	0.027	0.027	0.000	0.000	0.000	0.000
239	A	305	PRO	0	0.076	0.115	54.123	0.024	0.024	0.000	0.000	0.000	0.000
240	A	306	PRO	0	0.104	0.024	54.821	-0.135	-0.135	0.000	0.000	0.000	0.000
241	A	307	LYS	1	0.904	0.950	57.795	-5.043	-5.043	0.000	0.000	0.000	0.000
242	A	308	GLN	0	0.066	0.007	58.491	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	309	ILE	0	0.071	0.050	55.752	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	310	ARG	1	0.941	0.974	60.095	-5.156	-5.156	0.000	0.000	0.000	0.000
245	A	311	LEU	0	-0.088	-0.034	63.170	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	312	LEU	0	0.067	0.016	59.804	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	313	GLU	-1	-0.907	-0.956	63.135	4.997	4.997	0.000	0.000	0.000	0.000
248	A	314	ALA	0	-0.012	-0.007	65.489	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	315	MET	0	-0.041	-0.006	65.256	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	316	PHE	0	0.070	0.032	66.133	-0.057	-0.057	0.000	0.000	0.000	0.000
251	A	317	LEU	0	-0.026	-0.012	68.139	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	318	SER	0	-0.003	-0.003	70.833	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	319	ASN	0	-0.032	-0.005	69.526	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	320	GLU	-1	-0.881	-0.940	70.216	4.477	4.477	0.000	0.000	0.000	0.000
255	A	321	VAL	0	0.013	0.000	72.653	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	322	THR	0	-0.021	-0.017	75.549	-0.093	-0.093	0.000	0.000	0.000	0.000
257	A	323	SER	0	-0.041	-0.005	74.112	-0.078	-0.078	0.000	0.000	0.000	0.000
258	A	324	VAL	0	0.028	-0.007	75.403	-0.054	-0.054	0.000	0.000	0.000	0.000
259	A	325	LYS	1	0.931	0.969	77.968	-3.962	-3.962	0.000	0.000	0.000	0.000
260	A	326	GLN	0	-0.042	-0.027	77.741	-0.074	-0.074	0.000	0.000	0.000	0.000
261	A	327	LEU	0	0.008	0.010	76.351	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	328	MET	0	-0.038	-0.016	80.194	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	329	ALA	0	0.007	0.003	83.125	-0.052	-0.052	0.000	0.000	0.000	0.000
264	A	330	ARG	1	0.897	0.941	83.307	-3.761	-3.761	0.000	0.000	0.000	0.000
265	A	331	ALA	0	0.024	0.019	83.778	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	332	LEU	0	0.018	0.010	85.635	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	333	GLU	-1	-0.914	-0.950	88.536	3.592	3.592	0.000	0.000	0.000	0.000
268	A	334	LEU	0	0.000	0.008	86.380	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	335	GLU	-1	-0.850	-0.959	87.678	3.614	3.614	0.000	0.000	0.000	0.000
270	A	336	SER	0	-0.012	0.009	91.343	-0.058	-0.058	0.000	0.000	0.000	0.000
271	A	337	GLN	0	-0.028	-0.017	91.292	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	338	ARG	1	0.909	0.967	87.344	-3.673	-3.673	0.000	0.000	0.000	0.000
273	A	339	TRP	0	0.028	0.016	94.042	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	340	THR	0	-0.086	-0.042	97.267	-0.045	-0.045	0.000	0.000	0.000	0.000
275	A	341	GLN	0	-0.077	-0.050	95.392	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	342	ASP	-1	-0.878	-0.942	98.832	3.136	3.136	0.000	0.000	0.000	0.000
277	A	343	VAL	0	-0.021	0.005	94.097	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	344	ALA	0	-0.007	-0.017	97.527	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	345	PRO	0	-0.050	-0.021	94.858	0.031	0.031	0.000	0.000	0.000	0.000
280	A	346	GLN	0	0.014	0.016	89.128	0.005	0.005	0.000	0.000	0.000	0.000
281	A	347	SER	0	0.004	-0.026	93.842	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	348	LEU	0	-0.061	-0.003	87.957	0.011	0.011	0.000	0.000	0.000	0.000
283	A	349	ASP	-1	-0.905	-0.951	92.225	3.514	3.514	0.000	0.000	0.000	0.000
284	A	350	GLY	0	0.047	0.043	94.860	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	351	HIS	0	-0.108	-0.067	94.560	0.020	0.020	0.000	0.000	0.000	0.000
286	A	352	CYS	0	-0.016	0.001	88.898	0.029	0.029	0.000	0.000	0.000	0.000
287	A	353	HIS	0	0.057	0.022	91.477	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	354	SER	0	0.001	-0.025	87.535	0.018	0.018	0.000	0.000	0.000	0.000
289	A	355	GLU	-1	-0.823	-0.895	86.283	3.779	3.779	0.000	0.000	0.000	0.000
290	A	356	LEU	0	-0.021	-0.005	85.772	0.040	0.040	0.000	0.000	0.000	0.000
291	A	357	ALA	0	-0.013	-0.009	85.877	0.035	0.035	0.000	0.000	0.000	0.000
292	A	358	ILE	0	-0.012	-0.026	80.970	0.044	0.044	0.000	0.000	0.000	0.000
293	A	359	ASP	-1	-0.859	-0.917	81.362	3.961	3.961	0.000	0.000	0.000	0.000
294	A	360	ILE	0	-0.015	-0.009	80.937	0.059	0.059	0.000	0.000	0.000	0.000
295	A	361	LEU	0	-0.044	-0.033	80.671	0.066	0.066	0.000	0.000	0.000	0.000
296	A	362	GLN	0	-0.010	0.008	77.355	0.076	0.076	0.000	0.000	0.000	0.000
297	A	363	ILE	0	0.018	0.027	76.201	0.076	0.076	0.000	0.000	0.000	0.000
298	A	364	ILE	0	-0.019	-0.010	75.867	0.069	0.069	0.000	0.000	0.000	0.000
299	A	365	SER	0	-0.073	-0.065	74.357	0.060	0.060	0.000	0.000	0.000	0.000
300	A	366	GLN	0	0.001	0.023	71.779	0.036	0.036	0.000	0.000	0.000	0.000
301	A	367	GLY	0	0.040	0.026	70.792	0.075	0.075	0.000	0.000	0.000	0.000
302	A	368	GLN	0	-0.062	-0.068	70.717	0.014	0.014	0.000	0.000	0.000	0.000
303	A	369	THR	0	-0.015	0.002	66.866	0.059	0.059	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.924	0.969	66.547	-4.602	-4.602	0.000	0.000	0.000	0.000
305	A	371	ALA	0	0.000	-0.011	65.921	0.069	0.069	0.000	0.000	0.000	0.000
306	A	372	GLU	-1	-0.871	-0.932	66.200	4.735	4.735	0.000	0.000	0.000	0.000
307	A	373	ASN	0	-0.080	-0.031	62.639	0.080	0.080	0.000	0.000	0.000	0.000
308	A	374	ILE	0	-0.019	-0.012	61.130	0.068	0.068	0.000	0.000	0.000	0.000
309	A	375	THR	0	-0.025	0.000	60.784	0.113	0.113	0.000	0.000	0.000	0.000
310	A	376	SER	0	0.074	0.030	62.792	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	377	ASP	-1	-0.900	-0.964	64.941	4.708	4.708	0.000	0.000	0.000	0.000
312	A	378	VAL	0	0.000	0.006	63.989	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	379	GLY	0	0.085	0.060	67.065	-0.079	-0.079	0.000	0.000	0.000	0.000
314	A	380	MET	0	-0.006	-0.015	69.020	-0.076	-0.076	0.000	0.000	0.000	0.000
315	A	381	GLN	0	-0.058	-0.037	67.924	-0.123	-0.123	0.000	0.000	0.000	0.000
316	A	382	ILE	0	0.011	0.006	70.936	-0.084	-0.084	0.000	0.000	0.000	0.000
317	A	383	LYS	1	0.912	0.976	73.040	-4.386	-4.386	0.000	0.000	0.000	0.000
318	A	384	GLN	0	-0.046	-0.026	75.280	-0.066	-0.066	0.000	0.000	0.000	0.000
319	A	385	LEU	0	-0.018	-0.018	74.041	-0.065	-0.065	0.000	0.000	0.000	0.000
320	A	386	LEU	0	0.014	0.013	75.625	-0.055	-0.055	0.000	0.000	0.000	0.000
321	A	387	LEU	0	-0.046	-0.012	78.581	-0.065	-0.065	0.000	0.000	0.000	0.000
322	A	388	VAL	0	0.003	0.000	81.360	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	389	GLU	-1	-0.831	-0.935	79.958	3.900	3.900	0.000	0.000	0.000	0.000
324	A	390	LEU	0	0.002	0.018	82.514	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	391	ALA	0	0.014	-0.003	84.083	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	392	ALA	0	-0.064	-0.027	85.646	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	393	LEU	0	0.023	0.019	85.216	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	394	LEU	0	0.037	0.007	87.556	-0.047	-0.047	0.000	0.000	0.000	0.000
329	A	395	ARG	1	0.904	0.954	89.872	-3.479	-3.479	0.000	0.000	0.000	0.000
330	A	396	SER	0	-0.090	-0.061	90.486	-0.038	-0.038	0.000	0.000	0.000	0.000
331	A	397	TYR	0	-0.025	-0.018	90.774	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	398	GLN	0	0.049	0.029	92.729	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	399	ARG	1	0.911	0.944	93.649	-3.451	-3.451	0.000	0.000	0.000	0.000
334	A	400	ALA	0	0.045	0.028	94.643	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	401	PHE	0	0.019	0.006	96.411	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	402	ASP	-1	-0.818	-0.917	97.975	3.203	3.203	0.000	0.000	0.000	0.000
337	A	403	GLU	-1	-0.995	-1.000	99.750	3.186	3.186	0.000	0.000	0.000	0.000
338	A	404	PHE	0	-0.004	-0.005	99.413	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	405	LEU	0	-0.054	-0.028	101.309	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	406	GLU	-1	-0.942	-0.980	104.012	2.967	2.967	0.000	0.000	0.000	0.000
341	A	407	LYS	1	0.882	0.946	104.112	-3.133	-3.133	0.000	0.000	0.000	0.000
342	A	408	SER	0	-0.021	-0.004	102.272	-0.035	-0.035	0.000	0.000	0.000	0.000
343	A	409	LYS	1	0.960	0.968	105.343	-2.978	-2.978	0.000	0.000	0.000	0.000
344	A	410	LEU	0	-0.053	-0.029	107.838	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	411	LEU	0	-0.042	-0.002	102.241	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	412	ARG	1	0.986	0.994	105.146	-3.034	-3.034	0.000	0.000	0.000	0.000
347	A	413	ASN	0	-0.061	-0.026	101.088	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	414	TYR	0	0.004	0.024	101.751	0.018	0.018	0.000	0.000	0.000	0.000
349	A	415	ARG	1	0.862	0.896	102.722	-2.972	-2.972	0.000	0.000	0.000	0.000
350	A	416	VAL	0	0.062	0.045	99.747	0.018	0.018	0.000	0.000	0.000	0.000
351	A	417	ASN	0	0.039	0.014	97.687	0.041	0.041	0.000	0.000	0.000	0.000
352	A	418	ILE	0	-0.020	-0.001	98.126	0.038	0.038	0.000	0.000	0.000	0.000
353	A	419	MET	0	-0.033	0.000	98.953	0.022	0.022	0.000	0.000	0.000	0.000
354	A	420	ALA	0	0.013	0.005	94.832	0.030	0.030	0.000	0.000	0.000	0.000
355	A	421	ASN	0	0.017	0.012	94.325	0.079	0.079	0.000	0.000	0.000	0.000
356	A	422	ILE	0	-0.012	0.017	94.582	0.029	0.029	0.000	0.000	0.000	0.000
357	A	423	ASN	0	0.053	0.022	93.781	0.012	0.012	0.000	0.000	0.000	0.000
358	A	424	ASN	0	0.043	0.023	90.428	0.045	0.045	0.000	0.000	0.000	0.000
359	A	425	CYS	0	-0.067	-0.028	90.078	0.048	0.048	0.000	0.000	0.000	0.000
360	A	426	LEU	0	0.015	0.025	89.355	0.023	0.023	0.000	0.000	0.000	0.000
361	A	427	PHE	0	0.045	0.034	82.592	0.034	0.034	0.000	0.000	0.000	0.000
362	A	428	PHE	0	-0.002	-0.009	86.091	0.056	0.056	0.000	0.000	0.000	0.000
363	A	429	TRP	0	-0.033	-0.010	86.185	0.041	0.041	0.000	0.000	0.000	0.000
364	A	430	THR	0	-0.003	-0.017	84.582	0.028	0.028	0.000	0.000	0.000	0.000
365	A	431	SER	0	0.001	0.006	81.832	0.062	0.062	0.000	0.000	0.000	0.000
366	A	432	VAL	0	-0.049	-0.038	81.428	0.070	0.070	0.000	0.000	0.000	0.000
367	A	433	GLU	-1	-0.937	-0.968	82.541	3.778	3.778	0.000	0.000	0.000	0.000
368	A	434	GLN	0	-0.066	-0.027	79.623	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	435	LYS	1	0.907	0.954	75.958	-4.123	-4.123	0.000	0.000	0.000	0.000
370	A	436	TRP	0	-0.003	-0.010	76.993	0.056	0.056	0.000	0.000	0.000	0.000
371	A	437	GLN	0	-0.035	-0.004	75.189	0.070	0.070	0.000	0.000	0.000	0.000
372	A	438	ILE	0	0.042	0.024	80.061	0.016	0.016	0.000	0.000	0.000	0.000
373	A	439	SER	0	0.026	0.011	82.446	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	440	HIS	0	0.118	0.031	85.402	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	441	ASP	-1	-0.924	-0.952	88.591	3.507	3.507	0.000	0.000	0.000	0.000
376	A	442	SER	0	-0.011	-0.004	84.282	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	443	LEU	0	-0.009	-0.001	85.987	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	444	ASN	0	0.013	-0.017	87.335	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	445	ARG	1	0.919	0.981	86.110	-3.730	-3.730	0.000	0.000	0.000	0.000
380	A	446	LEU	0	-0.047	-0.023	84.569	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	447	LEU	0	-0.002	-0.017	88.428	-0.018	-0.018	0.000	0.000	0.000	0.000
382	A	448	GLU	-1	-0.942	-0.958	90.615	3.358	3.358	0.000	0.000	0.000	0.000
383	A	449	PRO	0	0.024	0.019	91.964	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	450	LEU	0	-0.002	-0.019	89.878	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	451	LYS	1	0.871	0.941	93.912	-3.460	-3.460	0.000	0.000	0.000	0.000
386	A	452	ASP	-1	-0.842	-0.920	97.359	3.264	3.264	0.000	0.000	0.000	0.000
387	A	453	LEU	0	0.001	0.013	94.821	-0.028	-0.028	0.000	0.000	0.000	0.000
388	A	454	LYS	1	0.839	0.904	96.415	-3.361	-3.361	0.000	0.000	0.000	0.000
389	A	455	ALA	0	-0.076	-0.016	99.242	-0.031	-0.031	0.000	0.000	0.000	0.000
390	A	456	HIS	0	0.014	-0.002	101.915	-0.041	-0.041	0.000	0.000	0.000	0.000
391	A	457	GLY	0	0.078	0.097	101.580	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	458	PHE	0	0.019	-0.010	100.759	-0.032	-0.032	0.000	0.000	0.000	0.000
393	A	459	ASP	-1	-0.946	-0.971	104.685	3.020	3.020	0.000	0.000	0.000	0.000
394	A	460	THR	0	-0.135	-0.145	105.220	-0.043	-0.043	0.000	0.000	0.000	0.000
395	A	461	LEU	0	-0.023	-0.008	103.230	-0.026	-0.026	0.000	0.000	0.000	0.000
396	A	462	LEU	0	0.026	0.030	107.663	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	463	GLN	0	-0.009	0.001	110.135	-0.049	-0.049	0.000	0.000	0.000	0.000
398	A	464	SER	0	0.026	0.010	112.364	-0.024	-0.024	0.000	0.000	0.000	0.000
399	A	465	LEU	0	0.048	0.033	112.832	-0.029	-0.029	0.000	0.000	0.000	0.000
400	A	466	PHE	0	0.008	-0.013	111.495	-0.032	-0.032	0.000	0.000	0.000	0.000
401	A	467	LEU	0	-0.041	-0.022	116.109	-0.035	-0.035	0.000	0.000	0.000	0.000
402	A	468	ASP	-1	-0.884	-0.912	118.385	2.710	2.710	0.000	0.000	0.000	0.000
403	A	469	LEU	0	0.010	-0.007	116.832	-0.031	-0.031	0.000	0.000	0.000	0.000
404	A	470	LYS	1	0.920	0.969	120.468	-2.690	-2.690	0.000	0.000	0.000	0.000
405	A	471	PRO	0	-0.081	-0.054	122.180	-0.028	-0.028	0.000	0.000	0.000	0.000
406	A	472	LEU	0	0.041	0.014	122.523	-0.031	-0.031	0.000	0.000	0.000	0.000
407	A	473	PHE	0	0.169	0.092	119.869	-0.010	-0.010	0.000	0.000	0.000	0.000
408	A	474	LYS	1	0.793	0.884	125.087	-2.606	-2.606	0.000	0.000	0.000	0.000
409	A	475	LYS	1	0.954	0.989	128.074	-2.557	-2.557	0.000	0.000	0.000	0.000
410	A	476	PHE	0	0.082	0.060	125.543	-0.018	-0.018	0.000	0.000	0.000	0.000
411	A	477	THR	0	-0.080	-0.044	129.662	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	478	GLN	0	-0.057	-0.055	131.149	-0.033	-0.033	0.000	0.000	0.000	0.000
413	A	479	THR	0	-0.009	0.007	132.533	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	480	ARG	1	0.928	0.962	134.832	-2.368	-2.368	0.000	0.000	0.000	0.000
415	A	481	TRP	0	0.009	0.003	126.516	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	482	ALA	0	-0.033	0.001	133.164	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	483	ASN	0	0.045	0.000	131.828	0.012	0.012	0.000	0.000	0.000	0.000
418	A	484	PRO	0	-0.039	-0.007	128.492	0.011	0.011	0.000	0.000	0.000	0.000
419	A	485	VAL	0	0.073	0.026	126.393	0.011	0.011	0.000	0.000	0.000	0.000
420	A	486	GLU	-1	-0.869	-0.908	126.945	2.472	2.472	0.000	0.000	0.000	0.000
421	A	487	THR	0	-0.066	-0.031	126.951	0.008	0.008	0.000	0.000	0.000	0.000
422	A	488	LEU	0	-0.020	-0.019	121.189	0.018	0.018	0.000	0.000	0.000	0.000
423	A	489	GLU	-1	-0.901	-0.944	122.796	2.620	2.620	0.000	0.000	0.000	0.000
424	A	490	GLU	-1	-0.954	-0.960	123.001	2.590	2.590	0.000	0.000	0.000	0.000
425	A	491	ILE	0	-0.061	-0.041	119.551	0.020	0.020	0.000	0.000	0.000	0.000
426	A	492	ILE	0	0.037	0.008	117.911	0.025	0.025	0.000	0.000	0.000	0.000
427	A	493	THR	0	0.017	0.019	118.049	0.028	0.028	0.000	0.000	0.000	0.000
428	A	494	THR	0	-0.043	-0.032	118.508	0.016	0.016	0.000	0.000	0.000	0.000
429	A	495	VAL	0	-0.042	-0.011	113.781	0.018	0.018	0.000	0.000	0.000	0.000
430	A	496	SER	0	-0.001	-0.002	113.978	0.038	0.038	0.000	0.000	0.000	0.000
431	A	497	SER	0	-0.048	-0.038	113.847	0.015	0.015	0.000	0.000	0.000	0.000
432	A	498	SER	0	-0.036	-0.046	111.714	0.002	0.002	0.000	0.000	0.000	0.000
433	A	499	LEU	0	-0.032	0.001	108.081	0.028	0.028	0.000	0.000	0.000	0.000
434	A	500	PRO	0	-0.016	-0.004	107.575	0.030	0.030	0.000	0.000	0.000	0.000
435	A	501	GLU	-1	-0.749	-0.872	105.621	3.061	3.061	0.000	0.000	0.000	0.000
436	A	502	PHE	0	-0.014	-0.005	104.053	0.032	0.032	0.000	0.000	0.000	0.000
437	A	503	SER	0	-0.040	-0.026	102.206	0.012	0.012	0.000	0.000	0.000	0.000
438	A	504	GLU	-1	-0.924	-0.953	99.300	3.290	3.290	0.000	0.000	0.000	0.000
439	A	505	LEU	0	-0.041	-0.039	98.787	0.021	0.021	0.000	0.000	0.000	0.000
440	A	506	GLN	0	0.018	0.008	92.329	0.001	0.001	0.000	0.000	0.000	0.000
441	A	507	ASP	-1	-0.853	-0.934	96.120	3.322	3.322	0.000	0.000	0.000	0.000
442	A	508	CYS	0	-0.059	-0.032	94.245	-0.033	-0.033	0.000	0.000	0.000	0.000
443	A	509	PHE	0	0.057	0.004	93.988	-0.019	-0.019	0.000	0.000	0.000	0.000
444	A	510	ARG	1	0.941	0.995	99.095	-3.161	-3.161	0.000	0.000	0.000	0.000
445	A	511	GLU	-1	-0.941	-0.976	99.962	3.193	3.193	0.000	0.000	0.000	0.000
446	A	512	GLU	-1	-0.777	-0.883	98.422	3.259	3.259	0.000	0.000	0.000	0.000
447	A	513	LEU	0	-0.038	0.000	102.075	-0.034	-0.034	0.000	0.000	0.000	0.000
448	A	514	MET	0	-0.049	-0.028	104.845	-0.056	-0.056	0.000	0.000	0.000	0.000
449	A	515	GLU	-1	-0.885	-0.953	104.891	3.054	3.054	0.000	0.000	0.000	0.000
450	A	516	THR	0	0.002	0.000	105.802	-0.035	-0.035	0.000	0.000	0.000	0.000
451	A	517	VAL	0	0.020	0.000	108.364	-0.038	-0.038	0.000	0.000	0.000	0.000
452	A	518	HIS	0	0.018	0.018	110.486	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	519	LEU	0	-0.015	-0.022	109.610	-0.039	-0.039	0.000	0.000	0.000	0.000
454	A	520	HIS	0	-0.032	-0.007	112.369	-0.017	-0.017	0.000	0.000	0.000	0.000
455	A	521	LEU	0	0.011	0.003	114.365	-0.038	-0.038	0.000	0.000	0.000	0.000
456	A	522	VAL	0	0.031	0.007	115.512	-0.036	-0.036	0.000	0.000	0.000	0.000
457	A	523	LYS	1	0.928	0.975	114.417	-2.859	-2.859	0.000	0.000	0.000	0.000
458	A	524	GLU	-1	-0.875	-0.956	117.485	2.704	2.704	0.000	0.000	0.000	0.000
459	A	525	TYR	0	0.015	0.012	120.016	-0.042	-0.042	0.000	0.000	0.000	0.000
460	A	526	ILE	0	-0.004	-0.008	118.967	-0.035	-0.035	0.000	0.000	0.000	0.000
461	A	527	ILE	0	-0.031	-0.008	119.489	-0.025	-0.025	0.000	0.000	0.000	0.000
462	A	528	ARG	1	0.873	0.944	123.083	-2.624	-2.624	0.000	0.000	0.000	0.000
463	A	529	LEU	0	0.003	0.001	124.361	-0.027	-0.027	0.000	0.000	0.000	0.000
464	A	530	CYS	0	0.007	0.026	124.750	-0.015	-0.015	0.000	0.000	0.000	0.000
465	A	531	LYS	1	0.896	0.939	126.758	-2.561	-2.561	0.000	0.000	0.000	0.000
466	A	532	ARG	1	0.928	0.971	129.073	-2.486	-2.486	0.000	0.000	0.000	0.000
467	A	533	ARG	1	0.922	0.965	132.263	-2.432	-2.432	0.000	0.000	0.000	0.000
468	A	534	LEU	0	-0.005	-0.013	133.029	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	535	VAL	0	0.002	0.027	134.797	0.010	0.010	0.000	0.000	0.000	0.000
470	A	536	LEU	0	-0.026	-0.001	135.111	-0.015	-0.015	0.000	0.000	0.000	0.000
471	A	537	LYS	1	0.964	0.987	138.512	-2.228	-2.228	0.000	0.000	0.000	0.000
472	A	538	THR	0	0.028	0.000	141.486	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	539	ALA	0	0.056	0.029	138.249	0.009	0.009	0.000	0.000	0.000	0.000
474	A	540	GLU	-1	-0.861	-0.921	137.705	2.309	2.309	0.000	0.000	0.000	0.000
475	A	541	GLN	0	0.008	-0.013	137.939	0.007	0.007	0.000	0.000	0.000	0.000
476	A	542	GLN	0	0.018	0.000	134.580	0.026	0.026	0.000	0.000	0.000	0.000
477	A	543	GLN	0	0.043	0.013	133.383	0.013	0.013	0.000	0.000	0.000	0.000
478	A	544	GLN	0	-0.019	-0.004	133.074	0.014	0.014	0.000	0.000	0.000	0.000
479	A	545	LEU	0	-0.021	-0.006	130.884	0.012	0.012	0.000	0.000	0.000	0.000
480	A	546	ALA	0	0.013	0.014	129.385	0.021	0.021	0.000	0.000	0.000	0.000
481	A	547	ARG	1	0.937	0.968	128.456	-2.417	-2.417	0.000	0.000	0.000	0.000
482	A	548	HIS	0	0.034	0.017	128.452	0.026	0.026	0.000	0.000	0.000	0.000
483	A	549	ILE	0	-0.050	-0.023	124.398	0.019	0.019	0.000	0.000	0.000	0.000
484	A	550	LEU	0	0.033	0.000	123.077	0.019	0.019	0.000	0.000	0.000	0.000
485	A	551	ALA	0	0.017	0.033	123.454	0.019	0.019	0.000	0.000	0.000	0.000
486	A	552	ASN	0	0.028	-0.036	123.431	0.016	0.016	0.000	0.000	0.000	0.000
487	A	553	ALA	0	-0.059	-0.026	120.071	0.024	0.024	0.000	0.000	0.000	0.000
488	A	554	ASP	-1	-0.878	-0.948	118.774	2.745	2.745	0.000	0.000	0.000	0.000
489	A	555	ALA	0	-0.042	0.000	118.673	0.021	0.021	0.000	0.000	0.000	0.000
490	A	556	ILE	0	0.001	-0.015	115.976	0.023	0.023	0.000	0.000	0.000	0.000
491	A	557	GLN	0	-0.033	-0.009	113.759	0.017	0.017	0.000	0.000	0.000	0.000
492	A	558	GLY	0	-0.008	-0.005	113.609	0.031	0.031	0.000	0.000	0.000	0.000
493	A	559	PHE	0	0.084	0.031	113.484	0.026	0.026	0.000	0.000	0.000	0.000
494	A	560	CYS	0	-0.019	-0.015	111.325	0.022	0.022	0.000	0.000	0.000	0.000
495	A	561	THR	0	-0.046	-0.017	108.929	0.037	0.037	0.000	0.000	0.000	0.000
496	A	562	GLU	-1	-0.994	-0.987	108.563	2.905	2.905	0.000	0.000	0.000	0.000
497	A	563	ASN	0	-0.032	-0.023	109.036	0.024	0.024	0.000	0.000	0.000	0.000
498	A	564	GLY	0	0.011	0.006	105.587	0.020	0.020	0.000	0.000	0.000	0.000
499	A	565	SER	0	-0.033	-0.012	104.945	0.035	0.035	0.000	0.000	0.000	0.000
500	A	566	THR	0	0.106	0.022	102.497	-0.009	-0.009	0.000	0.000	0.000	0.000
501	A	567	ALA	0	-0.024	0.026	105.788	0.013	0.013	0.000	0.000	0.000	0.000
502	A	568	THR	0	-0.033	-0.027	106.695	-0.036	-0.036	0.000	0.000	0.000	0.000
503	A	569	TRP	0	-0.023	-0.024	107.425	-0.041	-0.041	0.000	0.000	0.000	0.000
504	A	570	LEU	0	0.050	0.062	110.084	-0.038	-0.038	0.000	0.000	0.000	0.000
505	A	571	HIS	0	0.044	0.032	110.803	-0.050	-0.050	0.000	0.000	0.000	0.000
506	A	572	ARG	1	0.908	0.960	114.415	-2.849	-2.849	0.000	0.000	0.000	0.000
507	A	573	ALA	0	0.032	0.015	116.177	-0.025	-0.025	0.000	0.000	0.000	0.000
508	A	574	LEU	0	0.034	0.003	117.850	-0.026	-0.026	0.000	0.000	0.000	0.000
509	A	575	PRO	0	0.017	0.013	118.975	-0.027	-0.027	0.000	0.000	0.000	0.000
510	A	576	MET	0	0.010	0.020	119.154	-0.012	-0.012	0.000	0.000	0.000	0.000
511	A	577	ILE	0	0.009	0.013	121.801	-0.025	-0.025	0.000	0.000	0.000	0.000
512	A	578	ALA	0	-0.017	-0.014	124.262	-0.029	-0.029	0.000	0.000	0.000	0.000
513	A	579	GLU	-1	-0.791	-0.875	125.072	2.539	2.539	0.000	0.000	0.000	0.000
514	A	580	ILE	0	-0.004	0.000	123.963	-0.025	-0.025	0.000	0.000	0.000	0.000
515	A	581	ILE	0	-0.090	-0.041	127.842	-0.027	-0.027	0.000	0.000	0.000	0.000
516	A	582	ARG	1	0.854	0.891	129.436	-2.541	-2.541	0.000	0.000	0.000	0.000
517	A	583	LEU	0	-0.063	-0.016	127.856	-0.028	-0.028	0.000	0.000	0.000	0.000
518	A	584	GLN	0	-0.012	-0.033	131.862	-0.018	-0.018	0.000	0.000	0.000	0.000
519	A	585	ASP	-1	-0.847	-0.923	133.716	2.429	2.429	0.000	0.000	0.000	0.000
520	A	586	SER	0	-0.064	-0.030	133.090	0.019	0.019	0.000	0.000	0.000	0.000
521	A	587	SER	0	0.030	-0.012	130.844	0.021	0.021	0.000	0.000	0.000	0.000
522	A	588	ALA	0	0.038	0.036	129.072	0.024	0.024	0.000	0.000	0.000	0.000
523	A	589	ILE	0	0.030	0.016	127.800	0.023	0.023	0.000	0.000	0.000	0.000
524	A	590	LYS	1	0.873	0.932	127.103	-2.494	-2.494	0.000	0.000	0.000	0.000
525	A	591	ILE	0	0.031	0.027	123.589	0.021	0.021	0.000	0.000	0.000	0.000
526	A	592	GLU	-1	-0.864	-0.954	123.095	2.684	2.684	0.000	0.000	0.000	0.000
527	A	593	VAL	0	-0.027	-0.006	122.514	0.020	0.020	0.000	0.000	0.000	0.000
528	A	594	ALA	0	-0.025	-0.007	120.858	0.023	0.023	0.000	0.000	0.000	0.000
529	A	595	THR	0	-0.004	-0.017	117.917	0.032	0.032	0.000	0.000	0.000	0.000
530	A	596	TYR	0	-0.056	-0.041	117.566	0.029	0.029	0.000	0.000	0.000	0.000
531	A	597	ALA	0	-0.022	0.000	117.794	0.011	0.011	0.000	0.000	0.000	0.000
532	A	598	THR	0	-0.053	-0.020	113.227	0.030	0.030	0.000	0.000	0.000	0.000
533	A	599	TRP	0	-0.053	-0.024	111.716	0.042	0.042	0.000	0.000	0.000	0.000
534	A	600	TYR	0	-0.045	-0.047	112.707	-0.029	-0.029	0.000	0.000	0.000	0.000
535	A	601	PRO	0	0.076	0.051	111.557	-0.026	-0.026	0.000	0.000	0.000	0.000
536	A	602	ASP	-1	-0.778	-0.879	113.089	2.869	2.869	0.000	0.000	0.000	0.000
537	A	603	PHE	0	-0.028	-0.011	114.959	-0.031	-0.031	0.000	0.000	0.000	0.000
538	A	604	SER	0	0.042	-0.004	118.475	-0.010	-0.010	0.000	0.000	0.000	0.000
539	A	605	LYS	1	0.896	0.941	120.775	-2.634	-2.634	0.000	0.000	0.000	0.000
540	A	606	GLY	0	-0.019	0.003	123.378	-0.026	-0.026	0.000	0.000	0.000	0.000
541	A	607	HIS	0	0.007	-0.002	119.292	-0.030	-0.030	0.000	0.000	0.000	0.000
542	A	608	LEU	0	0.038	0.031	124.298	-0.018	-0.018	0.000	0.000	0.000	0.000
543	A	609	ASN	0	0.022	-0.001	125.950	-0.039	-0.039	0.000	0.000	0.000	0.000
544	A	610	ALA	0	-0.098	-0.039	126.938	-0.020	-0.020	0.000	0.000	0.000	0.000
545	A	611	ILE	0	0.041	0.026	125.489	-0.013	-0.013	0.000	0.000	0.000	0.000
546	A	612	LEU	0	0.022	0.009	128.691	-0.017	-0.017	0.000	0.000	0.000	0.000
547	A	613	ALA	0	-0.015	-0.008	131.486	-0.024	-0.024	0.000	0.000	0.000	0.000
548	A	614	ILE	0	-0.095	-0.044	130.140	-0.029	-0.029	0.000	0.000	0.000	0.000
549	A	615	LYS	1	0.926	0.966	132.065	-2.469	-2.469	0.000	0.000	0.000	0.000
550	A	616	GLY	0	-0.024	0.020	135.799	-0.014	-0.014	0.000	0.000	0.000	0.000
551	A	617	ASN	0	-0.065	-0.040	138.616	-0.009	-0.009	0.000	0.000	0.000	0.000
552	A	618	LEU	0	-0.014	-0.014	133.677	0.015	0.015	0.000	0.000	0.000	0.000
553	A	619	PRO	0	0.063	0.038	137.533	0.010	0.010	0.000	0.000	0.000	0.000
554	A	620	SER	0	0.014	0.003	137.213	0.010	0.010	0.000	0.000	0.000	0.000
555	A	621	SER	0	-0.009	-0.027	134.835	0.008	0.008	0.000	0.000	0.000	0.000
556	A	622	GLU	-1	-0.842	-0.903	132.662	2.482	2.482	0.000	0.000	0.000	0.000
557	A	623	VAL	0	-0.004	-0.012	131.391	0.024	0.024	0.000	0.000	0.000	0.000
558	A	624	ARG	1	0.952	0.962	130.710	-2.395	-2.395	0.000	0.000	0.000	0.000
559	A	625	SER	0	0.061	0.022	128.789	0.018	0.018	0.000	0.000	0.000	0.000
560	A	626	ILE	0	0.021	0.011	126.694	0.024	0.024	0.000	0.000	0.000	0.000
561	A	627	ARG	1	0.790	0.885	125.755	-2.514	-2.514	0.000	0.000	0.000	0.000
562	A	628	ASN	0	0.032	0.028	123.501	0.009	0.009	0.000	0.000	0.000	0.000
563	A	629	ILE	0	0.080	0.035	120.742	0.009	0.009	0.000	0.000	0.000	0.000
564	A	630	LEU	0	-0.152	-0.092	120.866	0.002	0.002	0.000	0.000	0.000	0.000
565	A	631	ASP	-1	-0.851	-0.910	118.876	2.706	2.706	0.000	0.000	0.000	0.000
566	A	632	ILE	0	-0.039	0.000	115.877	0.005	0.005	0.000	0.000	0.000	0.000
567	A	633	ASN	0	-0.073	-0.049	114.173	0.006	0.006	0.000	0.000	0.000	0.000
568	A	634	THR	0	0.067	0.042	108.898	-0.010	-0.010	0.000	0.000	0.000	0.000
569	A	635	GLY	0	-0.007	-0.003	108.678	-0.017	-0.017	0.000	0.000	0.000	0.000
570	A	636	VAL	0	-0.047	-0.018	105.691	0.023	0.023	0.000	0.000	0.000	0.000
571	A	637	GLN	0	0.048	0.001	100.827	0.034	0.034	0.000	0.000	0.000	0.000
572	A	638	GLU	-1	-0.956	-0.965	105.099	3.062	3.062	0.000	0.000	0.000	0.000
573	A	639	PRO	0	-0.012	0.004	103.767	0.015	0.015	0.000	0.000	0.000	0.000
574	A	640	PRO	0	-0.022	-0.008	105.619	-0.007	-0.007	0.000	0.000	0.000	0.000
575	A	641	ARG	1	0.988	0.988	103.995	-3.109	-3.109	0.000	0.000	0.000	0.000
576	A	642	PRO	0	-0.017	-0.007	107.404	-0.032	-0.032	0.000	0.000	0.000	0.000
577	A	643	LEU	0	0.053	0.023	110.404	0.001	0.001	0.000	0.000	0.000	0.000
578	A	644	PHE	0	-0.001	-0.023	113.695	-0.029	-0.029	0.000	0.000	0.000	0.000
579	A	645	SER	0	-0.069	-0.046	112.442	-0.012	-0.012	0.000	0.000	0.000	0.000
580	A	646	LEU	0	0.010	0.014	111.019	-0.011	-0.011	0.000	0.000	0.000	0.000
581	A	647	ILE	0	-0.028	0.015	115.026	-0.020	-0.020	0.000	0.000	0.000	0.000
582	A	648	LYS	1	0.943	0.991	117.389	-2.777	-2.777	0.000	0.000	0.000	0.000
583	A	649	VAL	0	-0.006	-0.003	120.626	-0.013	-0.013	0.000	0.000	0.000	0.000
584	A	650	THR	0	-0.027	-0.009	124.381	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)