FMO DATABASE

FMODB ID: 8J13Y

Calculation Name: 2RA1-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RA1

Chain ID: A

ChEMBL ID:

UniProt ID: O68840

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5242767.08029
FMO2-HF: Nuclear repulsion	5087433.118236
FMO2-HF: Total energy	-155333.962054
FMO2-MP2: Total energy	-155796.579539

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:32:THR )

Summations of interaction energy for fragment #1(A:32:THR )

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.
0.359	2.168	0.295	-0.548	-1.556	0.001

Interaction energy analysis for fragmet #1(A:32:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : -0.001

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	34	VAL	0	0.035	-0.007	3.405	-0.190	0.671	0.017	-0.235	-0.643	0.002
4	A	35	ALA	0	-0.009	0.000	6.127	0.370	0.370	0.000	0.000	0.000	0.000
5	A	36	THR	0	0.025	-0.007	3.811	-0.111	0.104	0.002	-0.032	-0.185	0.000
6	A	37	VAL	0	0.003	0.008	2.532	-0.380	0.294	0.276	-0.275	-0.675	-0.001
7	A	38	VAL	0	0.002	-0.006	4.823	0.434	0.493	0.000	-0.006	-0.053	0.000
8	A	39	SER	0	-0.059	-0.018	8.033	0.152	0.152	0.000	0.000	0.000	0.000
9	A	40	GLN	0	0.018	-0.001	5.327	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	41	ALA	0	0.012	0.013	8.601	0.066	0.066	0.000	0.000	0.000	0.000
11	A	42	LYS	1	0.849	0.895	10.370	0.153	0.153	0.000	0.000	0.000	0.000
12	A	43	ALA	0	-0.005	0.007	11.862	0.017	0.017	0.000	0.000	0.000	0.000
13	A	44	GLN	0	-0.007	-0.007	11.867	0.015	0.015	0.000	0.000	0.000	0.000
14	A	45	MET	0	-0.048	-0.008	13.883	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	46	LYS	1	0.934	0.973	16.481	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	47	GLU	-1	-0.890	-0.935	16.526	0.129	0.129	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.018	0.012	18.342	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	49	TYR	0	-0.028	-0.035	20.215	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	50	TYR	0	-0.071	-0.038	19.250	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	51	THR	0	0.033	0.020	21.418	0.001	0.001	0.000	0.000	0.000	0.000
21	A	52	TYR	0	0.052	-0.003	23.872	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	53	SER	0	-0.049	-0.020	25.754	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	54	HIS	1	0.943	0.963	23.151	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	55	THR	0	0.131	0.077	27.468	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.045	-0.001	29.801	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.105	-0.057	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	58	GLU	-1	-0.962	-0.981	27.892	0.070	0.070	0.000	0.000	0.000	0.000
28	A	59	THR	0	-0.043	-0.037	32.087	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	60	GLY	0	0.010	0.022	34.728	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	61	GLN	0	-0.030	-0.012	34.556	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	62	PHE	0	-0.001	-0.027	32.454	0.001	0.001	0.000	0.000	0.000	0.000
32	A	63	PRO	0	-0.007	0.023	28.084	0.001	0.001	0.000	0.000	0.000	0.000
33	A	64	ASP	-1	-0.739	-0.853	29.374	0.070	0.070	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.006	-0.016	28.706	0.004	0.004	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.871	0.911	28.045	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	67	ASP	-1	-0.840	-0.902	24.903	0.110	0.110	0.000	0.000	0.000	0.000
37	A	68	VAL	0	-0.027	-0.015	23.544	0.007	0.007	0.000	0.000	0.000	0.000
38	A	69	TYR	0	-0.009	-0.007	23.760	0.000	0.000	0.000	0.000	0.000	0.000
39	A	70	ALA	0	0.005	0.011	21.546	0.005	0.005	0.000	0.000	0.000	0.000
40	A	71	ALA	0	0.019	0.004	19.249	0.012	0.012	0.000	0.000	0.000	0.000
41	A	72	TYR	0	-0.024	-0.019	18.902	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	73	ASN	0	-0.023	-0.027	19.669	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	74	LYS	1	0.973	0.992	13.477	-0.246	-0.246	0.000	0.000	0.000	0.000
44	A	75	ALA	0	0.017	0.020	14.613	0.005	0.005	0.000	0.000	0.000	0.000
45	A	76	LYS	1	0.968	0.988	15.254	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	77	GLN	0	-0.009	-0.002	14.287	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	78	ALA	0	-0.005	0.002	11.040	0.015	0.015	0.000	0.000	0.000	0.000
48	A	79	TYR	0	-0.002	-0.014	11.033	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.018	0.007	12.850	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	81	ASN	0	-0.031	-0.020	7.557	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	82	ALA	0	0.048	0.018	8.533	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	83	VAL	0	0.012	0.008	9.593	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	84	ALA	0	-0.003	0.002	10.642	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	85	VAL	0	-0.028	-0.016	5.129	0.004	0.004	0.000	0.000	0.000	0.000
55	A	86	VAL	0	0.007	0.008	8.076	-0.180	-0.180	0.000	0.000	0.000	0.000
56	A	87	ASN	0	-0.021	-0.030	10.497	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	88	LYS	1	0.902	0.974	6.205	0.327	0.327	0.000	0.000	0.000	0.000
58	A	89	ALA	0	0.001	-0.010	7.037	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.037	0.028	9.086	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	91	GLY	0	-0.001	0.000	11.369	0.028	0.028	0.000	0.000	0.000	0.000
61	A	92	ALA	0	0.020	0.003	13.860	0.035	0.035	0.000	0.000	0.000	0.000
62	A	93	LYS	1	0.972	0.985	13.302	0.377	0.377	0.000	0.000	0.000	0.000
63	A	94	LYS	1	0.918	0.979	14.353	0.189	0.189	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.819	-0.925	15.390	-0.153	-0.153	0.000	0.000	0.000	0.000
65	A	96	ALA	0	-0.014	-0.006	17.187	0.018	0.018	0.000	0.000	0.000	0.000
66	A	97	TYR	0	-0.001	-0.014	10.845	0.014	0.014	0.000	0.000	0.000	0.000
67	A	98	LEU	0	-0.008	-0.004	14.194	0.021	0.021	0.000	0.000	0.000	0.000
68	A	99	ALA	0	0.066	0.040	16.116	0.027	0.027	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.828	-0.890	14.986	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.023	-0.030	11.256	0.026	0.026	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.041	-0.023	15.367	0.019	0.019	0.000	0.000	0.000	0.000
72	A	103	ALA	0	0.052	0.030	18.786	0.019	0.019	0.000	0.000	0.000	0.000
73	A	104	ILE	0	-0.065	-0.017	16.122	0.020	0.020	0.000	0.000	0.000	0.000
74	A	105	TYR	0	0.056	-0.006	17.700	0.025	0.025	0.000	0.000	0.000	0.000
75	A	106	GLU	-1	-0.848	-0.916	19.161	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	107	THR	0	-0.030	-0.007	22.013	0.007	0.007	0.000	0.000	0.000	0.000
77	A	108	TYR	0	-0.053	-0.047	20.032	0.006	0.006	0.000	0.000	0.000	0.000
78	A	109	VAL	0	0.011	0.016	18.629	0.009	0.009	0.000	0.000	0.000	0.000
79	A	110	PHE	0	-0.025	-0.028	22.084	0.004	0.004	0.000	0.000	0.000	0.000
80	A	111	LYS	1	0.919	0.973	23.688	0.006	0.006	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.005	0.014	26.460	0.003	0.003	0.000	0.000	0.000	0.000
82	A	113	ASN	0	-0.063	-0.037	29.689	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	114	PRO	0	0.023	0.024	29.720	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	115	LYS	1	0.967	0.985	30.797	0.010	0.010	0.000	0.000	0.000	0.000
85	A	116	SER	0	0.044	-0.004	31.202	0.002	0.002	0.000	0.000	0.000	0.000
86	A	117	GLY	0	-0.012	-0.006	29.281	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	118	GLU	-1	-0.847	-0.906	26.609	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.017	-0.006	25.244	0.004	0.004	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.846	0.931	24.649	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	121	VAL	0	0.021	0.015	22.381	0.002	0.002	0.000	0.000	0.000	0.000
91	A	122	ALA	0	-0.004	-0.003	25.461	0.002	0.002	0.000	0.000	0.000	0.000
92	A	123	THR	0	-0.008	-0.005	27.234	0.001	0.001	0.000	0.000	0.000	0.000
93	A	124	TYR	0	0.020	0.014	28.407	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	125	ILE	0	-0.007	-0.004	25.710	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	ASP	-1	-0.908	-0.947	30.109	0.034	0.034	0.000	0.000	0.000	0.000
96	A	127	ALA	0	-0.019	-0.020	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	128	TYR	0	0.009	0.012	32.677	0.000	0.000	0.000	0.000	0.000	0.000
98	A	129	ASN	0	0.012	-0.015	31.882	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.116	-0.078	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	131	ALA	0	0.018	-0.003	37.914	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	132	THR	0	0.034	0.025	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.903	0.957	39.586	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	134	LEU	0	-0.011	-0.008	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.798	-0.874	42.584	0.032	0.032	0.000	0.000	0.000	0.000
105	A	136	LYS	1	0.944	0.979	42.928	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	137	MET	0	-0.066	-0.027	44.688	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	138	ARG	1	0.912	0.951	46.346	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	139	GLN	0	-0.046	-0.032	45.243	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	140	GLU	-1	-0.913	-0.958	47.860	0.028	0.028	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.018	-0.019	50.407	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.898	0.941	52.457	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.033	0.023	52.845	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	144	ALA	0	0.003	0.009	54.659	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.021	-0.010	56.793	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.918	-0.953	56.722	0.022	0.022	0.000	0.000	0.000	0.000
116	A	147	ALA	0	-0.078	-0.038	58.623	0.000	0.000	0.000	0.000	0.000	0.000
117	A	148	LYS	1	0.893	0.953	60.291	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.844	-0.921	59.043	0.019	0.019	0.000	0.000	0.000	0.000
119	A	150	LEU	0	0.025	0.002	59.869	0.000	0.000	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.986	0.983	60.435	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	152	LYS	1	0.984	1.010	52.106	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.011	-0.011	55.707	0.001	0.001	0.000	0.000	0.000	0.000
123	A	154	GLU	-1	-0.856	-0.921	56.583	0.015	0.015	0.000	0.000	0.000	0.000
124	A	155	GLU	-1	-0.914	-0.959	53.291	0.021	0.021	0.000	0.000	0.000	0.000
125	A	156	LEU	0	-0.024	-0.032	50.233	0.000	0.000	0.000	0.000	0.000	0.000
126	A	157	TYR	0	0.059	0.046	52.029	0.000	0.000	0.000	0.000	0.000	0.000
127	A	158	HIS	0	0.019	0.025	53.600	0.000	0.000	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.893	0.948	48.968	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	160	ILE	0	0.019	-0.006	48.135	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	SER	0	-0.009	-0.015	49.029	0.000	0.000	0.000	0.000	0.000	0.000
131	A	162	TYR	0	-0.008	-0.001	45.726	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	163	GLU	-1	-0.783	-0.870	43.419	0.025	0.025	0.000	0.000	0.000	0.000
133	A	164	LEU	0	-0.014	0.020	45.189	0.000	0.000	0.000	0.000	0.000	0.000
134	A	165	LYS	1	0.933	0.969	47.073	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	166	THR	0	-0.053	-0.043	45.990	0.000	0.000	0.000	0.000	0.000	0.000
136	A	167	ARG	1	0.887	0.913	38.641	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	168	THR	0	-0.016	-0.002	41.059	0.001	0.001	0.000	0.000	0.000	0.000
138	A	169	VAL	0	0.048	0.030	39.356	0.001	0.001	0.000	0.000	0.000	0.000
139	A	170	ILE	0	-0.093	-0.036	35.698	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	LEU	0	0.014	-0.005	36.167	0.001	0.001	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.868	-0.942	37.127	0.016	0.016	0.000	0.000	0.000	0.000
142	A	173	ARG	1	0.891	0.952	33.453	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	174	VAL	0	0.035	0.039	32.212	0.001	0.001	0.000	0.000	0.000	0.000
144	A	175	TYR	0	-0.034	-0.013	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.058	0.010	31.550	0.003	0.003	0.000	0.000	0.000	0.000
146	A	177	GLN	0	-0.003	-0.014	33.516	0.001	0.001	0.000	0.000	0.000	0.000
147	A	178	SER	0	0.039	0.020	34.258	0.000	0.000	0.000	0.000	0.000	0.000
148	A	179	THR	0	0.056	0.036	31.958	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	ARG	1	0.900	0.963	35.317	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	181	GLU	-1	-0.929	-0.970	37.465	0.023	0.023	0.000	0.000	0.000	0.000
151	A	182	LEU	0	0.015	0.027	35.767	0.000	0.000	0.000	0.000	0.000	0.000
152	A	183	LEU	0	-0.010	-0.004	34.620	0.000	0.000	0.000	0.000	0.000	0.000
153	A	184	ARG	1	0.883	0.930	38.911	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	185	SER	0	0.011	-0.002	42.241	0.000	0.000	0.000	0.000	0.000	0.000
155	A	186	THR	0	-0.022	-0.002	39.686	0.000	0.000	0.000	0.000	0.000	0.000
156	A	187	PHE	0	0.024	0.015	37.644	0.000	0.000	0.000	0.000	0.000	0.000
157	A	188	LYS	1	0.890	0.963	43.084	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	189	ALA	0	0.004	-0.007	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	ASP	-1	-0.826	-0.907	47.391	0.026	0.026	0.000	0.000	0.000	0.000
160	A	191	ALA	0	-0.051	-0.042	46.959	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	192	GLN	0	-0.071	-0.032	48.931	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	ALA	0	0.046	0.029	50.946	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	194	LEU	0	-0.076	-0.032	52.512	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	195	ARG	1	0.913	0.951	52.532	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	196	ASP	-1	-0.856	-0.940	54.438	0.016	0.016	0.000	0.000	0.000	0.000
166	A	197	ARG	1	0.913	0.965	55.420	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	198	LEU	0	0.014	-0.001	56.775	0.000	0.000	0.000	0.000	0.000	0.000
168	A	199	ILE	0	0.003	0.019	59.309	0.000	0.000	0.000	0.000	0.000	0.000
169	A	200	TYR	0	0.027	0.020	60.698	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.749	-0.864	62.194	0.015	0.015	0.000	0.000	0.000	0.000
171	A	202	ILE	0	-0.005	0.002	59.024	0.000	0.000	0.000	0.000	0.000	0.000
172	A	203	THR	0	-0.037	-0.033	62.289	0.000	0.000	0.000	0.000	0.000	0.000
173	A	204	VAL	0	0.008	-0.004	64.535	0.000	0.000	0.000	0.000	0.000	0.000
174	A	205	ALA	0	0.040	0.022	64.405	0.000	0.000	0.000	0.000	0.000	0.000
175	A	206	MET	0	-0.078	-0.033	61.971	0.000	0.000	0.000	0.000	0.000	0.000
176	A	207	LYS	1	0.856	0.926	65.643	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.043	0.026	68.875	0.000	0.000	0.000	0.000	0.000	0.000
178	A	209	ARG	1	0.881	0.923	63.240	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	210	GLU	-1	-0.862	-0.911	68.361	0.010	0.010	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.009	-0.005	70.084	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLN	0	0.020	0.004	72.727	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	213	ASP	-1	-0.921	-0.973	69.553	0.011	0.011	0.000	0.000	0.000	0.000
183	A	214	ALA	0	-0.026	-0.002	73.024	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	VAL	0	0.015	0.002	75.012	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	LYS	1	0.834	0.929	72.515	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	217	ALA	0	-0.037	-0.003	74.801	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	GLY	0	-0.015	0.000	76.948	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	ASN	0	-0.025	-0.021	75.279	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	LEU	0	0.076	0.006	77.802	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	ASP	-1	-0.864	-0.914	78.526	0.007	0.007	0.000	0.000	0.000	0.000
191	A	222	LYS	1	0.877	0.944	69.273	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	223	ALA	0	0.028	-0.003	74.536	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	LYS	1	0.876	0.953	76.154	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.045	0.034	73.952	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	ALA	0	-0.040	-0.023	71.709	0.000	0.000	0.000	0.000	0.000	0.000
196	A	227	LEU	0	0.028	-0.005	72.541	0.000	0.000	0.000	0.000	0.000	0.000
197	A	228	ASP	-1	-0.837	-0.916	75.092	0.008	0.008	0.000	0.000	0.000	0.000
198	A	229	GLN	0	-0.023	-0.019	68.330	0.001	0.001	0.000	0.000	0.000	0.000
199	A	230	VAL	0	-0.010	0.001	71.173	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	ASN	0	-0.020	-0.022	72.166	0.001	0.001	0.000	0.000	0.000	0.000
201	A	232	GLN	0	-0.040	0.013	70.418	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	TYR	0	-0.018	-0.034	67.737	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	VAL	0	0.044	0.033	69.483	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	SER	0	-0.063	-0.027	71.215	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	LYS	1	0.869	0.920	67.344	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.048	0.009	66.102	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	THR	0	-0.054	-0.047	61.935	0.000	0.000	0.000	0.000	0.000	0.000
208	A	239	ASP	-1	-0.873	-0.969	65.206	0.015	0.015	0.000	0.000	0.000	0.000
209	A	240	ALA	0	-0.074	-0.015	61.861	0.000	0.000	0.000	0.000	0.000	0.000
210	A	241	PHE	0	0.067	0.013	59.890	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	LYS	1	0.940	0.995	65.977	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	243	ALA	0	0.033	0.018	69.139	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.900	-0.950	66.720	0.015	0.015	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.015	-0.003	65.460	0.000	0.000	0.000	0.000	0.000	0.000
215	A	246	GLN	0	-0.020	-0.024	69.858	0.000	0.000	0.000	0.000	0.000	0.000
216	A	247	LYS	1	0.946	0.989	73.103	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	248	ALA	0	0.007	0.005	70.805	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	ALA	0	0.006	0.003	72.833	0.000	0.000	0.000	0.000	0.000	0.000
219	A	250	GLN	0	-0.052	-0.034	74.381	0.000	0.000	0.000	0.000	0.000	0.000
220	A	251	ASP	-1	-0.885	-0.949	75.500	0.011	0.011	0.000	0.000	0.000	0.000
221	A	252	ALA	0	-0.044	-0.014	74.524	0.000	0.000	0.000	0.000	0.000	0.000
222	A	253	LYS	1	0.976	0.978	76.664	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	254	ALA	0	0.014	0.014	79.587	0.000	0.000	0.000	0.000	0.000	0.000
224	A	255	ALA	0	-0.009	-0.006	78.712	0.000	0.000	0.000	0.000	0.000	0.000
225	A	256	TYR	0	-0.019	-0.004	79.409	0.000	0.000	0.000	0.000	0.000	0.000
226	A	257	GLU	-1	-0.891	-0.957	81.245	0.008	0.008	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.052	-0.018	84.149	0.000	0.000	0.000	0.000	0.000	0.000
228	A	259	ALA	0	-0.012	-0.007	83.146	0.000	0.000	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.008	0.004	84.415	0.000	0.000	0.000	0.000	0.000	0.000
230	A	261	THR	0	-0.022	-0.018	87.303	0.000	0.000	0.000	0.000	0.000	0.000
231	A	262	PRO	0	-0.025	0.010	90.907	0.000	0.000	0.000	0.000	0.000	0.000
232	A	263	LYS	1	0.956	0.970	91.207	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	264	VAL	0	0.008	0.011	95.382	0.000	0.000	0.000	0.000	0.000	0.000
234	A	265	GLU	-1	-0.967	-0.987	93.070	0.006	0.006	0.000	0.000	0.000	0.000
235	A	266	SER	0	-0.039	-0.031	97.104	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	VAL	0	0.040	0.013	100.270	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	SER	0	-0.023	-0.006	103.462	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	ALA	0	0.024	0.020	105.412	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	ILE	0	-0.032	-0.002	106.878	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.830	-0.876	109.372	0.004	0.004	0.000	0.000	0.000	0.000
241	A	272	SER	0	0.011	-0.005	113.104	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	THR	0	-0.016	-0.004	115.200	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	SER	0	-0.008	-0.031	111.088	0.000	0.000	0.000	0.000	0.000	0.000
244	A	275	PHE	0	-0.019	-0.012	106.865	0.000	0.000	0.000	0.000	0.000	0.000
245	A	276	LYS	1	0.983	0.998	99.553	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	277	VAL	0	0.007	0.001	101.652	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	THR	0	-0.018	-0.008	96.458	0.000	0.000	0.000	0.000	0.000	0.000
248	A	279	PHE	0	0.003	0.001	96.772	0.000	0.000	0.000	0.000	0.000	0.000
249	A	280	THR	0	0.004	0.000	91.518	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	LYS	1	0.849	0.899	88.888	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	282	PRO	0	-0.058	0.005	91.843	0.000	0.000	0.000	0.000	0.000	0.000
252	A	283	VAL	0	0.028	0.012	95.076	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	ASP	-1	-0.867	-0.928	98.177	0.006	0.006	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.953	0.973	98.779	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.007	0.013	102.696	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	THR	0	-0.067	-0.042	102.130	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	ALA	0	-0.004	0.021	103.234	0.000	0.000	0.000	0.000	0.000	0.000
258	A	289	ILE	0	0.021	0.003	105.170	0.000	0.000	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.069	0.004	108.969	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	LYS	1	0.897	0.936	108.817	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	292	ASN	0	-0.043	0.006	106.495	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	PHE	0	0.017	0.002	105.047	0.000	0.000	0.000	0.000	0.000	0.000
263	A	294	SER	0	-0.006	0.011	109.616	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	ILE	0	0.048	0.026	110.692	0.000	0.000	0.000	0.000	0.000	0.000
265	A	296	THR	0	-0.032	-0.014	112.832	0.000	0.000	0.000	0.000	0.000	0.000
266	A	297	LEU	0	0.014	0.020	113.767	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	LYS	1	0.938	0.943	108.702	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	299	GLY	0	-0.054	-0.019	114.049	0.000	0.000	0.000	0.000	0.000	0.000
269	A	300	THR	0	-0.028	0.000	115.649	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.902	-0.960	117.797	0.003	0.003	0.000	0.000	0.000	0.000
271	A	302	THR	0	-0.049	-0.017	120.085	0.000	0.000	0.000	0.000	0.000	0.000
272	A	303	LYS	1	0.927	0.950	115.083	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	304	LEU	0	-0.011	0.010	116.118	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	TYR	0	-0.030	-0.015	116.615	0.000	0.000	0.000	0.000	0.000	0.000
275	A	306	PRO	0	0.000	0.004	112.810	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.906	0.944	114.904	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	308	SER	0	-0.032	-0.028	112.699	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	VAL	0	-0.018	-0.001	106.522	0.000	0.000	0.000	0.000	0.000	0.000
279	A	310	GLU	-1	-0.916	-0.952	107.378	0.005	0.005	0.000	0.000	0.000	0.000
280	A	311	VAL	0	-0.018	-0.025	100.945	0.000	0.000	0.000	0.000	0.000	0.000
281	A	312	SER	0	-0.022	0.002	98.890	0.000	0.000	0.000	0.000	0.000	0.000
282	A	313	GLU	-1	-0.818	-0.919	98.410	0.007	0.007	0.000	0.000	0.000	0.000
283	A	314	SER	0	-0.060	-0.035	95.758	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	GLY	0	-0.030	-0.013	95.151	0.000	0.000	0.000	0.000	0.000	0.000
285	A	316	LEU	0	-0.020	-0.034	92.747	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	THR	0	0.009	0.007	96.773	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	ALA	0	-0.022	-0.001	99.945	0.000	0.000	0.000	0.000	0.000	0.000
288	A	319	THR	0	0.033	0.020	103.625	0.000	0.000	0.000	0.000	0.000	0.000
289	A	320	VAL	0	-0.006	0.008	106.961	0.000	0.000	0.000	0.000	0.000	0.000
290	A	321	THR	0	0.037	0.022	109.664	0.000	0.000	0.000	0.000	0.000	0.000
291	A	322	LEU	0	-0.043	-0.017	113.219	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	TYR	0	-0.020	-0.021	116.016	0.000	0.000	0.000	0.000	0.000	0.000
293	A	324	ASP	-1	-0.831	-0.911	119.130	0.004	0.004	0.000	0.000	0.000	0.000
294	A	325	THR	0	-0.034	-0.028	118.539	0.000	0.000	0.000	0.000	0.000	0.000
295	A	326	LEU	0	-0.082	-0.034	113.272	0.000	0.000	0.000	0.000	0.000	0.000
296	A	327	VAL	0	-0.019	-0.019	117.456	0.000	0.000	0.000	0.000	0.000	0.000
297	A	328	ASP	-1	-0.867	-0.955	116.399	0.003	0.003	0.000	0.000	0.000	0.000
298	A	329	GLY	0	0.057	0.031	114.658	0.000	0.000	0.000	0.000	0.000	0.000
299	A	330	LYS	1	0.864	0.947	115.212	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	331	THR	0	-0.004	-0.011	109.672	0.000	0.000	0.000	0.000	0.000	0.000
301	A	332	TYR	0	0.002	0.000	110.871	0.000	0.000	0.000	0.000	0.000	0.000
302	A	333	THR	0	-0.046	-0.033	108.988	0.000	0.000	0.000	0.000	0.000	0.000
303	A	334	VAL	0	0.036	0.004	106.696	0.000	0.000	0.000	0.000	0.000	0.000
304	A	335	VAL	0	-0.015	-0.001	106.438	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	THR	0	0.020	0.009	102.710	0.000	0.000	0.000	0.000	0.000	0.000
306	A	337	SER	0	0.022	-0.005	104.483	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	GLY	0	0.019	0.000	104.166	0.000	0.000	0.000	0.000	0.000	0.000
308	A	339	LEU	0	-0.011	0.009	100.801	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	LYS	1	0.971	0.982	98.537	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.753	-0.904	92.801	0.007	0.007	0.000	0.000	0.000	0.000
311	A	342	THR	0	-0.055	-0.030	92.650	0.000	0.000	0.000	0.000	0.000	0.000
312	A	343	ALA	0	-0.031	-0.029	91.707	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	GLY	0	0.014	0.016	92.691	0.000	0.000	0.000	0.000	0.000	0.000
314	A	345	LYS	1	0.866	0.949	88.655	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	346	GLU	-1	-0.911	-0.953	94.438	0.006	0.006	0.000	0.000	0.000	0.000
316	A	347	PHE	0	-0.063	-0.031	96.446	0.000	0.000	0.000	0.000	0.000	0.000
317	A	348	GLU	-1	-0.934	-0.958	96.697	0.005	0.005	0.000	0.000	0.000	0.000
318	A	349	THR	0	-0.026	-0.024	98.940	0.000	0.000	0.000	0.000	0.000	0.000
319	A	350	SER	0	-0.057	-0.035	100.366	0.000	0.000	0.000	0.000	0.000	0.000
320	A	351	THR	0	-0.035	-0.016	102.294	0.000	0.000	0.000	0.000	0.000	0.000
321	A	352	ASN	0	0.022	0.027	100.245	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	GLU	-1	-0.841	-0.920	104.134	0.004	0.004	0.000	0.000	0.000	0.000
323	A	354	PHE	0	-0.016	0.004	105.146	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	THR	0	0.031	0.012	107.380	0.000	0.000	0.000	0.000	0.000	0.000
325	A	356	TYR	0	-0.025	-0.008	109.590	0.000	0.000	0.000	0.000	0.000	0.000
326	A	357	ASN	0	0.023	0.012	109.754	0.000	0.000	0.000	0.000	0.000	0.000
327	A	358	LYS	1	0.926	0.976	112.331	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	359	PRO	0	-0.025	-0.006	111.296	0.000	0.000	0.000	0.000	0.000	0.000
329	A	360	VAL	0	0.031	0.012	113.793	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	PRO	0	-0.039	-0.024	115.381	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	ALA	0	-0.023	-0.005	115.759	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	SER	0	-0.036	-0.034	114.356	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	ILE	0	0.034	0.010	114.844	0.000	0.000	0.000	0.000	0.000	0.000
334	A	365	THR	0	0.006	0.011	112.291	0.000	0.000	0.000	0.000	0.000	0.000
335	A	366	PHE	0	0.045	0.016	113.109	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	ASN	0	-0.047	-0.007	107.770	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	PHE	0	0.006	-0.006	104.936	0.000	0.000	0.000	0.000	0.000	0.000
338	A	369	ASN	0	-0.015	-0.001	110.437	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	LYS	1	0.917	0.961	106.348	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	371	LEU	0	-0.032	-0.015	111.202	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	PRO	0	0.088	0.050	108.008	0.000	0.000	0.000	0.000	0.000	0.000
342	A	373	GLU	-1	-0.847	-0.895	110.077	0.005	0.005	0.000	0.000	0.000	0.000
343	A	374	ASP	-1	-0.858	-0.938	109.188	0.006	0.006	0.000	0.000	0.000	0.000
344	A	375	SER	0	-0.017	-0.027	111.932	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	ALA	0	-0.112	-0.057	112.537	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	VAL	0	0.046	0.039	111.367	0.000	0.000	0.000	0.000	0.000	0.000
347	A	378	ASP	-1	-0.848	-0.920	110.317	0.005	0.005	0.000	0.000	0.000	0.000
348	A	379	LEU	0	0.091	0.027	111.531	0.000	0.000	0.000	0.000	0.000	0.000
349	A	380	THR	0	-0.077	-0.056	111.722	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	LYS	1	0.819	0.922	106.521	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	382	TYR	0	0.010	0.006	108.007	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	VAL	0	0.000	0.018	110.587	0.000	0.000	0.000	0.000	0.000	0.000
353	A	384	THR	0	-0.039	-0.038	108.519	0.000	0.000	0.000	0.000	0.000	0.000
354	A	385	VAL	0	0.018	0.009	110.849	0.000	0.000	0.000	0.000	0.000	0.000
355	A	386	LYS	1	0.922	0.974	108.144	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	387	ASP	-1	-0.720	-0.849	110.688	0.004	0.004	0.000	0.000	0.000	0.000
357	A	388	ALA	0	0.021	-0.013	113.168	0.000	0.000	0.000	0.000	0.000	0.000
358	A	389	ALA	0	-0.044	-0.012	109.850	0.000	0.000	0.000	0.000	0.000	0.000
359	A	390	GLY	0	-0.010	0.009	109.884	0.000	0.000	0.000	0.000	0.000	0.000
360	A	391	ASN	0	-0.077	-0.041	106.361	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	VAL	0	-0.018	-0.020	105.808	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	ILE	0	-0.022	-0.008	107.188	0.000	0.000	0.000	0.000	0.000	0.000
363	A	394	LYS	1	0.918	0.953	101.890	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	395	SER	0	0.003	0.005	107.396	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	GLY	0	0.085	0.038	109.496	0.000	0.000	0.000	0.000	0.000	0.000
366	A	397	PHE	0	-0.074	-0.053	111.148	0.000	0.000	0.000	0.000	0.000	0.000
367	A	398	GLU	-1	-0.839	-0.916	114.686	0.004	0.004	0.000	0.000	0.000	0.000
368	A	399	LEU	0	-0.024	-0.010	113.938	0.000	0.000	0.000	0.000	0.000	0.000
369	A	400	GLU	-1	-0.928	-0.957	117.979	0.004	0.004	0.000	0.000	0.000	0.000
370	A	401	PHE	0	0.021	-0.015	115.443	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	THR	0	-0.044	-0.012	121.571	0.000	0.000	0.000	0.000	0.000	0.000
372	A	403	SER	0	0.009	-0.031	121.791	0.000	0.000	0.000	0.000	0.000	0.000
373	A	404	SER	0	-0.053	-0.054	123.700	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	GLU	-1	-0.822	-0.880	120.717	0.004	0.004	0.000	0.000	0.000	0.000
375	A	406	LYS	1	0.930	0.952	123.462	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	407	LEU	0	0.028	0.026	119.485	0.000	0.000	0.000	0.000	0.000	0.000
377	A	408	THR	0	-0.021	-0.008	118.340	0.000	0.000	0.000	0.000	0.000	0.000
378	A	409	GLN	0	-0.016	-0.035	114.687	0.000	0.000	0.000	0.000	0.000	0.000
379	A	410	GLY	0	0.018	0.015	118.470	0.000	0.000	0.000	0.000	0.000	0.000
380	A	411	LYS	1	0.936	0.979	112.848	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	412	PHE	0	-0.006	0.004	111.284	0.000	0.000	0.000	0.000	0.000	0.000
382	A	413	ILE	0	0.035	0.014	115.930	0.000	0.000	0.000	0.000	0.000	0.000
383	A	414	ASN	0	0.036	0.071	115.835	0.000	0.000	0.000	0.000	0.000	0.000
384	A	415	THR	0	0.007	-0.016	113.710	0.000	0.000	0.000	0.000	0.000	0.000
385	A	416	THR	0	-0.002	-0.035	113.693	0.000	0.000	0.000	0.000	0.000	0.000
386	A	417	GLY	0	-0.036	-0.027	115.940	0.000	0.000	0.000	0.000	0.000	0.000
387	A	418	LYS	1	0.772	0.903	117.366	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	419	LYS	1	0.995	0.987	114.376	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	420	SER	0	-0.050	-0.014	117.570	0.000	0.000	0.000	0.000	0.000	0.000
390	A	421	VAL	0	0.058	0.033	117.979	0.000	0.000	0.000	0.000	0.000	0.000
391	A	422	ILE	0	0.007	0.010	120.413	0.000	0.000	0.000	0.000	0.000	0.000
392	A	423	VAL	0	-0.024	0.006	117.680	0.000	0.000	0.000	0.000	0.000	0.000
393	A	424	ASN	0	-0.011	-0.006	121.071	0.000	0.000	0.000	0.000	0.000	0.000
394	A	425	ALA	0	0.030	0.020	117.638	0.000	0.000	0.000	0.000	0.000	0.000
395	A	426	THR	0	0.058	0.038	119.582	0.000	0.000	0.000	0.000	0.000	0.000
396	A	427	VAL	0	-0.005	0.005	117.046	0.000	0.000	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.902	0.998	119.631	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	429	GLY	0	-0.014	-0.037	120.824	0.000	0.000	0.000	0.000	0.000	0.000
399	A	430	THR	0	-0.089	-0.053	120.884	0.000	0.000	0.000	0.000	0.000	0.000
400	A	431	ASN	0	0.019	-0.007	123.871	0.000	0.000	0.000	0.000	0.000	0.000
401	A	432	VAL	0	-0.030	0.012	118.053	0.000	0.000	0.000	0.000	0.000	0.000
402	A	433	THR	0	0.005	-0.037	120.928	0.000	0.000	0.000	0.000	0.000	0.000
403	A	434	THR	0	-0.017	-0.004	117.478	0.000	0.000	0.000	0.000	0.000	0.000
404	A	435	GLY	0	0.001	0.021	120.316	0.000	0.000	0.000	0.000	0.000	0.000
405	A	436	ASN	0	-0.011	-0.014	122.438	0.000	0.000	0.000	0.000	0.000	0.000
406	A	437	VAL	0	0.017	0.012	117.993	0.000	0.000	0.000	0.000	0.000	0.000
407	A	438	ILE	0	-0.024	-0.015	120.831	0.000	0.000	0.000	0.000	0.000	0.000
408	A	439	LEU	0	-0.050	-0.016	114.827	0.000	0.000	0.000	0.000	0.000	0.000
409	A	440	ALA	0	0.027	0.012	114.161	0.000	0.000	0.000	0.000	0.000	0.000
410	A	441	VAL	0	-0.062	-0.035	113.555	0.000	0.000	0.000	0.000	0.000	0.000
411	A	442	GLU	-1	-0.980	-1.008	110.267	0.005	0.005	0.000	0.000	0.000	0.000
412	A	443	ASP	-2	-1.816	-1.899	106.152	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR )