FMO DATABASE

FMODB ID: 6N1QZ

Calculation Name: 3R64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R64

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8077969.019673
FMO2-HF: Nuclear repulsion	7906112.402623
FMO2-HF: Total energy	-171856.617049
FMO2-MP2: Total energy	-172367.982028

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:6:THR)

Summations of interaction energy for fragment #1(A:6: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.
-9.043	-2.947	8.825	-7.348	-7.573	-0.039

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.045

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	8	ALA	0	0.029	0.020	3.467	0.411	2.146	-0.026	-0.591	-1.119	-0.003
4	A	9	GLY	0	-0.031	-0.024	3.407	0.450	0.745	0.012	-0.087	-0.220	0.000
5	A	10	ILE	0	-0.002	0.013	3.575	0.171	0.630	0.008	-0.146	-0.320	-0.001
6	A	11	ASP	-1	-0.828	-0.936	1.887	0.562	3.195	5.865	-5.592	-2.907	-0.037
7	A	12	ALA	0	0.034	-0.003	1.990	-3.221	-3.863	2.609	-0.190	-1.776	-0.001
8	A	13	THR	0	-0.012	0.000	4.067	-2.222	-1.912	0.008	-0.099	-0.219	0.000
9	A	14	LYS	1	0.844	0.946	6.369	-3.230	-3.230	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.041	0.002	8.462	0.035	0.035	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.017	0.023	11.310	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.075	0.023	12.724	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.000	-0.008	16.246	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.029	-0.031	16.208	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.066	-0.030	13.717	0.045	0.045	0.000	0.000	0.000	0.000
16	A	21	TRP	0	-0.007	-0.006	8.556	0.138	0.138	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.052	-0.037	10.884	0.006	0.006	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.926	-0.969	11.177	1.546	1.546	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.039	-0.004	12.584	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	25	ASN	0	0.014	-0.005	14.998	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.077	-0.015	18.352	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.891	-0.971	18.755	0.524	0.524	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.883	0.963	19.034	-0.444	-0.444	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.013	0.005	13.666	0.056	0.056	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.029	-0.019	13.281	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.016	-0.011	12.399	0.141	0.141	0.000	0.000	0.000	0.000
27	A	32	ASN	0	0.000	-0.017	8.861	-0.148	-0.148	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.004	0.010	11.503	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.017	0.010	11.650	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.017	0.009	13.353	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	36	TYR	0	0.012	-0.016	16.013	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.860	-0.871	14.998	0.003	0.003	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.856	-0.938	16.432	0.212	0.212	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.119	-0.111	12.023	0.021	0.021	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.001	0.006	10.428	0.070	0.070	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.098	-0.035	6.307	0.006	0.006	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.018	-0.020	5.414	0.356	0.356	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.918	-0.948	7.517	0.596	0.596	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.029	-0.014	8.534	0.218	0.218	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.961	10.501	-0.961	-0.961	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.018	0.002	13.007	0.068	0.068	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.002	0.006	15.355	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.020	0.006	17.223	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.018	-0.013	20.949	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.027	0.010	22.694	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.784	-0.907	17.950	0.684	0.684	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.031	-0.016	19.789	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.840	-0.907	21.544	0.285	0.285	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.013	0.006	20.602	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.002	0.001	18.749	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	56	TYR	0	0.031	-0.006	20.444	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.909	-0.956	23.808	0.197	0.197	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.082	-0.044	21.391	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.091	0.034	21.914	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.909	0.951	23.479	-0.190	-0.190	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.788	0.910	22.890	-0.251	-0.251	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.018	0.002	23.864	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	63	GLN	0	-0.054	-0.006	25.862	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.013	-0.014	27.154	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.928	-0.956	27.953	0.069	0.069	0.000	0.000	0.000	0.000
61	A	66	TRP	0	0.032	0.020	23.290	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.043	-0.030	27.268	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.090	-0.040	30.099	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.005	0.015	27.095	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	70	PRO	0	-0.019	-0.014	30.127	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.036	0.011	30.117	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.012	-0.009	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.890	-0.952	26.694	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.873	0.938	25.574	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.072	-0.030	25.049	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.011	-0.006	25.314	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.016	0.004	20.144	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.033	-0.010	20.588	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.033	-0.022	21.450	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.929	0.980	16.141	0.306	0.306	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.031	0.014	16.906	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.010	-0.005	16.947	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.904	-0.965	18.211	-0.264	-0.264	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.007	0.013	12.801	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.064	-0.028	13.304	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.905	-0.951	14.422	-0.426	-0.426	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.930	-0.953	13.164	-0.584	-0.584	0.000	0.000	0.000	0.000
83	A	88	HIS	1	0.775	0.886	8.414	1.040	1.040	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.890	0.941	10.681	0.274	0.274	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.877	-0.952	11.486	-0.706	-0.706	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.871	-0.937	4.178	-4.704	-4.595	-0.001	-0.043	-0.066	0.000
87	A	92	ILE	0	-0.007	-0.007	8.578	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.002	0.002	10.458	0.184	0.184	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.832	-0.921	8.747	-0.737	-0.737	0.000	0.000	0.000	0.000
90	A	95	TRP	0	-0.064	-0.038	2.536	-0.255	0.942	0.350	-0.600	-0.946	0.003
91	A	96	LEU	0	-0.026	-0.014	8.674	0.293	0.293	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.041	-0.003	12.241	0.113	0.113	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.884	0.945	5.300	1.116	1.116	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.716	-0.869	9.032	1.277	1.277	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.068	-0.038	10.983	0.004	0.004	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.067	0.044	13.735	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.015	-0.006	15.121	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	103	THR	0	0.014	-0.009	16.599	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.895	0.958	14.468	0.535	0.535	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.029	0.004	18.152	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.925	0.982	19.915	0.063	0.063	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.023	0.003	15.201	0.015	0.015	0.000	0.000	0.000	0.000
103	A	108	ASN	0	0.013	-0.015	17.273	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.009	0.015	18.864	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.789	-0.922	17.339	0.005	0.005	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.042	0.024	14.265	0.028	0.028	0.000	0.000	0.000	0.000
107	A	112	THR	0	0.000	0.017	18.036	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.041	-0.017	21.321	0.016	0.016	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.024	-0.015	18.294	0.023	0.023	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.056	0.025	20.156	0.012	0.012	0.000	0.000	0.000	0.000
111	A	116	ASN	0	-0.031	-0.045	20.775	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.015	0.011	23.044	0.011	0.011	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.015	0.018	19.964	0.013	0.013	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.995	0.999	23.026	0.114	0.114	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.933	-0.967	24.955	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.003	-0.021	24.879	0.015	0.015	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.007	0.002	25.107	0.011	0.011	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.031	-0.012	26.809	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.033	-0.007	29.140	0.005	0.005	0.000	0.000	0.000	0.000
120	A	125	PRO	0	-0.020	0.010	28.480	0.006	0.006	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.033	-0.019	31.419	0.004	0.004	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.894	0.959	33.184	0.012	0.012	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.003	0.022	32.769	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	HIS	0	-0.061	-0.026	35.998	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.041	0.021	39.595	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.925	0.949	42.080	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.018	0.011	45.819	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.028	-0.008	49.000	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.035	0.016	51.285	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.039	-0.023	55.085	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.059	0.021	57.113	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.064	-0.035	58.981	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.080	0.035	60.236	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.066	0.033	60.695	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.864	0.961	53.975	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.808	-0.904	51.132	0.022	0.022	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.015	-0.004	50.916	0.005	0.005	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.993	1.014	46.569	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	144	VAL	0	0.006	0.003	43.454	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	TYR	0	0.017	0.007	40.331	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.933	0.975	36.562	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.071	-0.039	35.340	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.101	0.054	30.082	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.933	0.940	30.378	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	150	GLY	0	-0.078	-0.031	29.978	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.007	0.009	24.578	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.016	-0.016	24.862	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.024	0.024	22.790	0.020	0.020	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.010	-0.021	20.456	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.048	-0.022	20.289	0.053	0.053	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.038	-0.024	16.697	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	157	PRO	0	-0.029	-0.010	19.542	0.040	0.040	0.000	0.000	0.000	0.000
153	A	158	TRP	0	0.076	0.017	17.228	0.005	0.005	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.026	0.010	17.794	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.042	0.002	18.719	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.025	0.034	14.716	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.051	0.030	13.622	0.018	0.018	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.027	-0.022	16.165	0.011	0.011	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.017	-0.022	19.810	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	165	SER	0	0.004	0.014	16.843	0.007	0.007	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.005	0.005	16.223	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.921	0.968	19.699	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.030	0.010	22.510	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.018	-0.023	17.802	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.009	0.003	21.083	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	171	PRO	0	-0.009	0.014	22.204	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.022	0.009	23.870	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.002	0.000	19.061	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.035	0.022	23.749	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	175	VAL	0	-0.025	-0.012	26.002	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	176	GLY	0	-0.030	-0.007	27.191	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.053	-0.033	25.894	0.008	0.008	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.035	0.029	23.162	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.008	-0.023	19.588	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.006	0.008	18.639	0.025	0.025	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.015	0.010	15.110	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.917	0.967	16.945	-0.352	-0.352	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.029	-0.010	13.581	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.014	0.011	16.585	0.008	0.008	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.026	-0.033	15.428	0.059	0.059	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.901	-0.940	14.851	0.542	0.542	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.027	-0.012	12.317	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.000	0.010	9.857	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.049	0.003	6.143	0.007	0.007	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.059	-0.040	8.922	-0.361	-0.361	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.031	0.016	11.111	-0.137	-0.137	0.000	0.000	0.000	0.000
187	A	192	GLY	0	-0.002	-0.017	12.035	-0.079	-0.079	0.000	0.000	0.000	0.000
188	A	193	VAL	0	0.014	0.031	5.814	-0.170	-0.170	0.000	0.000	0.000	0.000
189	A	194	ILE	0	0.007	0.003	8.111	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.002	-0.001	9.709	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.039	0.015	11.670	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.841	0.924	7.130	0.336	0.336	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.047	-0.008	10.585	-0.109	-0.109	0.000	0.000	0.000	0.000
194	A	199	PHE	0	-0.001	-0.013	12.480	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.848	-0.904	11.075	0.279	0.279	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.945	-0.971	10.388	-0.732	-0.732	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.016	-0.015	13.357	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.031	-0.013	16.651	0.004	0.004	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.031	-0.001	17.796	0.015	0.015	0.000	0.000	0.000	0.000
200	A	205	PRO	0	-0.009	-0.012	18.329	0.021	0.021	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.050	0.026	18.297	0.025	0.025	0.000	0.000	0.000	0.000
202	A	207	GLY	0	-0.035	-0.024	18.434	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.023	-0.011	20.222	0.011	0.011	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.047	0.038	15.418	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.042	-0.022	15.447	0.031	0.031	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.037	-0.019	12.081	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	212	VAL	0	0.028	0.024	13.541	0.136	0.136	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.053	0.020	13.045	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.045	0.006	15.057	0.062	0.062	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.027	0.032	17.458	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	216	GLY	0	0.037	-0.004	19.874	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.028	-0.028	22.763	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.889	-0.965	21.590	0.485	0.485	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.011	0.021	19.988	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	220	GLY	0	-0.068	-0.032	23.158	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.837	-0.917	24.412	0.244	0.244	0.000	0.000	0.000	0.000
217	A	222	HIS	0	-0.048	-0.039	25.135	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.030	-0.007	20.431	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	VAL	0	0.016	0.006	25.003	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.011	-0.005	27.909	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	HIS	0	0.018	0.037	26.351	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.022	0.000	29.296	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.075	-0.030	26.942	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	229	PRO	0	-0.054	-0.004	26.399	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.940	0.958	28.360	-0.133	-0.133	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.036	-0.026	28.600	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.007	0.021	26.246	0.017	0.017	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.012	0.011	24.771	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	234	PHE	0	0.036	0.002	24.683	0.030	0.030	0.000	0.000	0.000	0.000
230	A	235	THR	0	0.057	0.035	23.426	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.004	0.003	23.891	0.028	0.028	0.000	0.000	0.000	0.000
232	A	237	SER	0	0.015	0.024	25.733	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	238	THR	0	0.099	0.035	28.563	0.010	0.010	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.011	0.002	30.934	0.004	0.004	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.045	-0.026	26.073	0.003	0.003	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.066	0.028	29.476	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	ARG	1	0.937	0.962	30.478	-0.115	-0.115	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.959	0.975	30.303	-0.195	-0.195	0.000	0.000	0.000	0.000
239	A	244	VAL	0	-0.015	0.012	27.754	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.025	0.002	30.699	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.991	-0.992	33.791	0.136	0.136	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.011	-0.011	30.309	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.064	-0.019	32.045	0.003	0.003	0.000	0.000	0.000	0.000
244	A	249	ILE	0	-0.079	-0.019	33.680	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	250	ASN	0	-0.070	-0.045	37.048	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.125	0.060	34.851	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	GLY	0	-0.020	0.004	34.040	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	253	PRO	0	-0.087	-0.060	35.010	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.033	-0.017	36.787	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	255	LYS	1	0.855	0.922	30.391	-0.187	-0.187	0.000	0.000	0.000	0.000
251	A	256	THR	0	0.000	0.023	32.811	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	257	VAL	0	0.017	-0.014	30.374	0.011	0.011	0.000	0.000	0.000	0.000
253	A	258	ALA	0	0.013	0.031	29.563	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	259	LEU	0	-0.050	-0.040	29.343	0.015	0.015	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.889	-0.936	27.518	0.075	0.075	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.046	-0.047	28.316	0.015	0.015	0.000	0.000	0.000	0.000
257	A	262	GLY	0	0.038	0.021	29.194	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.005	-0.015	30.166	0.006	0.006	0.000	0.000	0.000	0.000
259	A	264	ASN	0	-0.027	-0.035	32.420	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.022	0.023	33.860	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.007	0.000	35.614	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	267	PHE	0	-0.015	-0.021	37.223	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	268	VAL	0	0.024	-0.005	39.233	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.017	0.005	42.735	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.019	-0.003	44.968	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.006	48.509	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.859	-0.920	51.343	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	273	ALA	0	-0.005	0.011	45.887	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.862	-0.925	45.233	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.040	0.007	44.818	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	ASP	-1	-0.877	-0.947	43.747	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.031	-0.004	41.352	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.011	-0.015	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.024	0.019	39.861	0.003	0.003	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.042	0.005	37.058	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.004	0.008	35.559	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.003	0.015	34.860	0.002	0.002	0.000	0.000	0.000	0.000
278	A	283	ALA	0	-0.006	-0.011	34.405	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.038	-0.032	30.142	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.017	0.003	30.090	0.000	0.000	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.002	0.008	30.566	0.009	0.009	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.027	-0.021	28.437	0.008	0.008	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.011	0.013	25.966	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	HIS	0	0.010	-0.010	24.975	0.001	0.001	0.000	0.000	0.000	0.000
285	A	290	GLN	0	0.055	0.050	25.415	0.008	0.008	0.000	0.000	0.000	0.000
286	A	291	GLY	0	-0.030	-0.031	23.279	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	GLN	0	0.000	-0.015	23.886	0.022	0.022	0.000	0.000	0.000	0.000
288	A	293	ILE	0	0.028	0.001	25.099	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	CYS	0	-0.043	-0.004	27.501	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	MET	0	-0.064	-0.044	27.780	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.030	0.006	28.401	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.011	0.007	30.332	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	ASN	0	-0.019	-0.011	30.918	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	ARG	1	0.861	0.938	34.265	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	300	VAL	0	0.010	0.020	37.976	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	ILE	0	-0.020	0.029	40.489	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	VAL	0	0.026	-0.002	44.139	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.836	-0.920	46.722	0.002	0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	-0.012	50.415	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	305	ALA	0	-0.075	-0.027	52.449	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	VAL	0	0.015	0.004	48.546	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	HIS	0	-0.043	-0.032	47.582	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.857	-0.922	47.667	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	309	GLU	-1	-0.949	-0.963	48.404	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	310	PHE	0	0.012	-0.017	40.512	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	LEU	0	-0.020	-0.012	42.860	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.919	-0.958	43.443	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.872	0.935	43.352	0.021	0.021	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.012	0.005	36.116	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	315	VAL	0	0.010	-0.005	38.759	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.986	-0.988	39.085	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	317	ALA	0	-0.005	-0.009	36.893	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	318	VAL	0	-0.012	-0.014	34.005	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	319	LYS	1	0.860	0.934	34.363	0.017	0.017	0.000	0.000	0.000	0.000
315	A	320	ASN	0	-0.098	-0.038	35.043	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	321	ILE	0	0.046	0.047	29.308	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.047	-0.028	27.489	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	THR	0	0.050	0.006	26.352	0.003	0.003	0.000	0.000	0.000	0.000
319	A	324	GLY	0	-0.025	-0.019	24.623	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.850	-0.927	19.243	-0.176	-0.176	0.000	0.000	0.000	0.000
321	A	326	PRO	0	0.026	0.020	16.753	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	327	SER	0	0.003	-0.004	16.206	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.023	0.006	17.433	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.927	-0.977	20.874	-0.241	-0.241	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.023	-0.015	22.246	0.012	0.012	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.090	-0.044	22.284	0.017	0.017	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.010	-0.008	23.770	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	333	VAL	0	-0.030	0.003	24.133	0.010	0.010	0.000	0.000	0.000	0.000
329	A	334	GLY	0	0.015	0.002	20.573	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	335	PRO	0	-0.024	-0.012	18.324	0.008	0.008	0.000	0.000	0.000	0.000
331	A	336	VAL	0	-0.018	-0.002	20.504	0.007	0.007	0.000	0.000	0.000	0.000
332	A	337	ILE	0	0.033	0.011	15.510	0.004	0.004	0.000	0.000	0.000	0.000
333	A	338	ASN	0	0.072	0.021	18.142	0.031	0.031	0.000	0.000	0.000	0.000
334	A	339	ASP	-1	-0.801	-0.911	20.562	0.173	0.173	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.076	-0.015	23.601	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	341	GLN	0	0.033	0.011	23.583	0.005	0.005	0.000	0.000	0.000	0.000
337	A	342	LEU	0	-0.013	0.019	24.602	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	343	SER	0	-0.041	-0.060	26.362	-0.014	-0.014	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.047	0.035	28.543	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.019	-0.017	27.161	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	346	LYN	0	-0.005	-0.011	27.939	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	347	GLU	-1	-0.994	-0.983	32.641	0.097	0.097	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.938	0.966	31.554	-0.101	-0.101	0.000	0.000	0.000	0.000
344	A	349	ILE	0	-0.009	0.014	32.371	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	350	GLU	-1	-0.897	-0.961	36.401	0.041	0.041	0.000	0.000	0.000	0.000
346	A	351	LEU	0	-0.062	-0.033	38.426	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	352	ALA	0	0.071	0.055	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	353	LYS	1	0.874	0.940	38.779	-0.039	-0.039	0.000	0.000	0.000	0.000
349	A	354	LYS	1	0.819	0.911	40.055	-0.063	-0.063	0.000	0.000	0.000	0.000
350	A	355	GLU	-1	-0.872	-0.951	43.665	0.052	0.052	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.100	-0.040	45.945	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	357	ALA	0	0.028	0.031	42.994	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	358	THR	0	-0.055	-0.038	44.969	0.001	0.001	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.042	-0.011	39.947	0.000	0.000	0.000	0.000	0.000	0.000
355	A	360	GLN	0	-0.006	-0.014	40.778	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.051	-0.032	35.905	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	362	GLH	0	0.012	-0.015	33.859	0.006	0.006	0.000	0.000	0.000	0.000
358	A	363	GLY	0	0.015	0.014	33.394	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	364	PRO	0	-0.032	-0.002	30.991	0.007	0.007	0.000	0.000	0.000	0.000
360	A	365	ILE	0	0.018	-0.008	28.219	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.947	-0.972	27.056	0.018	0.018	0.000	0.000	0.000	0.000
362	A	367	GLY	0	0.056	0.028	24.206	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	368	ARG	1	0.838	0.913	18.910	-0.194	-0.194	0.000	0.000	0.000	0.000
364	A	369	LEU	0	-0.044	0.004	22.644	0.002	0.002	0.000	0.000	0.000	0.000
365	A	370	VAL	0	-0.033	-0.016	24.556	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	371	HIS	0	-0.002	0.001	27.588	-0.016	-0.016	0.000	0.000	0.000	0.000
367	A	372	PRO	0	0.041	0.021	29.491	0.010	0.010	0.000	0.000	0.000	0.000
368	A	373	HIS	0	-0.118	-0.058	31.388	0.007	0.007	0.000	0.000	0.000	0.000
369	A	374	VAL	0	0.029	0.028	34.533	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	PHE	0	0.006	-0.007	36.387	0.001	0.001	0.000	0.000	0.000	0.000
371	A	376	SER	0	0.059	0.052	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.931	-0.961	43.892	0.012	0.012	0.000	0.000	0.000	0.000
373	A	378	VAL	0	0.046	-0.006	42.066	0.003	0.003	0.000	0.000	0.000	0.000
374	A	379	THR	0	0.023	-0.031	45.300	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	380	SER	0	0.052	0.007	44.476	0.002	0.002	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.947	-0.960	44.440	0.040	0.040	0.000	0.000	0.000	0.000
377	A	382	MET	0	-0.026	0.070	43.245	0.003	0.003	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.892	-0.976	36.959	0.075	0.075	0.000	0.000	0.000	0.000
379	A	384	ILE	0	0.007	-0.003	36.054	0.002	0.002	0.000	0.000	0.000	0.000
380	A	385	ALA	0	-0.056	-0.032	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	386	ARG	1	0.825	0.916	39.616	-0.064	-0.064	0.000	0.000	0.000	0.000
382	A	387	GLU	-1	-0.854	-0.892	35.773	0.083	0.083	0.000	0.000	0.000	0.000
383	A	388	GLU	-1	-0.855	-0.921	30.739	0.116	0.116	0.000	0.000	0.000	0.000
384	A	389	ILE	0	-0.010	-0.013	30.461	0.006	0.006	0.000	0.000	0.000	0.000
385	A	390	PHE	0	-0.085	-0.037	25.460	0.011	0.011	0.000	0.000	0.000	0.000
386	A	391	GLY	0	0.048	0.002	26.747	0.013	0.013	0.000	0.000	0.000	0.000
387	A	392	PRO	0	0.008	0.036	26.656	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	393	LEU	0	-0.017	-0.018	29.480	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	394	ILE	0	0.041	0.015	32.937	0.002	0.002	0.000	0.000	0.000	0.000
390	A	395	SER	0	-0.013	-0.010	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	396	VAL	0	-0.019	-0.017	39.222	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.034	-0.019	41.845	0.001	0.001	0.000	0.000	0.000	0.000
393	A	398	LYS	1	0.915	0.947	45.102	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	399	ALA	0	0.001	0.005	48.534	0.002	0.002	0.000	0.000	0.000	0.000
395	A	400	ASP	-1	-0.946	-0.976	50.271	0.011	0.011	0.000	0.000	0.000	0.000
396	A	401	ASP	-1	-0.893	-0.966	53.671	0.008	0.008	0.000	0.000	0.000	0.000
397	A	402	GLU	-1	-0.958	-0.991	51.625	0.006	0.006	0.000	0.000	0.000	0.000
398	A	403	ALA	0	0.037	0.011	51.386	0.001	0.001	0.000	0.000	0.000	0.000
399	A	404	HIS	0	0.067	0.056	51.264	0.000	0.000	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.009	-0.012	47.848	0.002	0.002	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.012	-0.004	47.040	0.002	0.002	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.964	-0.975	47.231	0.028	0.028	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.021	-0.010	45.699	0.003	0.003	0.000	0.000	0.000	0.000
404	A	409	ALA	0	-0.077	-0.045	43.069	0.003	0.003	0.000	0.000	0.000	0.000
405	A	410	ASN	0	0.013	-0.032	42.340	0.001	0.001	0.000	0.000	0.000	0.000
406	A	411	ALA	0	-0.035	0.011	44.157	0.003	0.003	0.000	0.000	0.000	0.000
407	A	412	SER	0	-0.081	-0.033	38.930	0.003	0.003	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.838	-0.912	38.896	0.064	0.064	0.000	0.000	0.000	0.000
409	A	414	PHE	0	-0.077	-0.060	34.766	0.007	0.007	0.000	0.000	0.000	0.000
410	A	415	GLY	0	0.037	0.028	35.496	0.000	0.000	0.000	0.000	0.000	0.000
411	A	416	LEU	0	-0.017	0.007	29.999	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	417	SER	0	-0.116	-0.073	33.508	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	418	ALA	0	0.074	0.047	35.542	0.004	0.004	0.000	0.000	0.000	0.000
414	A	419	ALA	0	-0.030	0.011	37.080	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	420	VAL	0	0.021	0.008	39.007	0.003	0.003	0.000	0.000	0.000	0.000
416	A	421	TRP	0	-0.001	0.005	38.727	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	422	SER	0	-0.017	-0.028	44.223	0.002	0.002	0.000	0.000	0.000	0.000
418	A	423	LYS	1	0.828	0.910	47.592	0.027	0.027	0.000	0.000	0.000	0.000
419	A	424	ASP	-1	-0.893	-0.947	49.575	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	425	ILE	0	0.019	-0.005	46.762	0.002	0.002	0.000	0.000	0.000	0.000
421	A	426	ASP	-1	-0.942	-0.977	49.489	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	427	ARG	1	0.951	0.984	51.956	0.006	0.006	0.000	0.000	0.000	0.000
423	A	428	ALA	0	0.031	0.030	46.924	0.003	0.003	0.000	0.000	0.000	0.000
424	A	429	ALA	0	0.007	-0.009	46.919	0.002	0.002	0.000	0.000	0.000	0.000
425	A	430	GLN	0	-0.094	-0.044	47.983	0.004	0.004	0.000	0.000	0.000	0.000
426	A	431	PHE	0	0.028	0.012	45.926	0.002	0.002	0.000	0.000	0.000	0.000
427	A	432	ALA	0	0.009	-0.013	44.132	0.003	0.003	0.000	0.000	0.000	0.000
428	A	433	LEU	0	-0.066	-0.032	45.113	0.003	0.003	0.000	0.000	0.000	0.000
429	A	434	GLN	0	-0.055	-0.024	47.297	0.002	0.002	0.000	0.000	0.000	0.000
430	A	435	ILE	0	0.002	0.021	41.795	0.002	0.002	0.000	0.000	0.000	0.000
431	A	436	ASP	-1	-0.886	-0.918	43.042	0.035	0.035	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.071	-0.052	38.120	0.005	0.005	0.000	0.000	0.000	0.000
433	A	438	GLY	0	-0.025	0.006	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	439	MET	0	-0.058	-0.045	32.262	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	440	VAL	0	0.052	0.035	37.976	0.002	0.002	0.000	0.000	0.000	0.000
436	A	441	HIS	0	-0.089	-0.054	35.183	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	442	ILE	0	0.040	0.014	39.220	0.001	0.001	0.000	0.000	0.000	0.000
438	A	443	ASN	0	-0.044	-0.032	41.584	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	444	ASP	-1	-0.945	-0.965	36.139	-0.048	-0.048	0.000	0.000	0.000	0.000
440	A	465	ARG	1	0.895	0.961	29.998	0.012	0.012	0.000	0.000	0.000	0.000
441	A	466	PHE	0	0.034	-0.006	27.394	0.009	0.009	0.000	0.000	0.000	0.000
442	A	467	ASN	0	0.049	0.033	30.412	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	468	GLY	0	0.054	0.012	31.223	0.007	0.007	0.000	0.000	0.000	0.000
444	A	469	ASP	-1	-0.916	-0.975	32.227	0.005	0.005	0.000	0.000	0.000	0.000
445	A	470	TRP	0	-0.001	-0.007	33.836	0.006	0.006	0.000	0.000	0.000	0.000
446	A	471	ALA	0	0.039	0.033	29.261	0.008	0.008	0.000	0.000	0.000	0.000
447	A	472	ILE	0	-0.030	-0.015	31.040	0.009	0.009	0.000	0.000	0.000	0.000
448	A	473	GLU	-1	-0.933	-0.955	32.578	0.040	0.040	0.000	0.000	0.000	0.000
449	A	474	GLU	-1	-0.941	-0.950	29.211	0.094	0.094	0.000	0.000	0.000	0.000
450	A	475	PHE	0	-0.019	-0.010	26.437	0.015	0.015	0.000	0.000	0.000	0.000
451	A	476	THR	0	-0.027	-0.029	30.530	0.002	0.002	0.000	0.000	0.000	0.000
452	A	477	THR	0	-0.049	-0.025	33.459	0.006	0.006	0.000	0.000	0.000	0.000
453	A	478	ASP	-1	-0.840	-0.907	36.604	0.043	0.043	0.000	0.000	0.000	0.000
454	A	479	ARG	1	0.901	0.950	35.655	-0.075	-0.075	0.000	0.000	0.000	0.000
455	A	480	TRP	0	-0.040	-0.033	42.174	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	481	ILE	0	0.002	-0.003	43.718	0.002	0.002	0.000	0.000	0.000	0.000
457	A	482	GLY	0	-0.012	-0.003	47.596	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	483	ILE	0	-0.034	-0.019	50.707	0.001	0.001	0.000	0.000	0.000	0.000
459	A	484	LYS	1	0.896	0.936	53.211	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	485	ARG	1	0.841	0.919	52.911	-0.022	-0.022	0.000	0.000	0.000	0.000
461	A	486	SER	0	-0.004	0.009	58.801	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	487	ALA	0	0.020	-0.014	62.148	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	488	GLU	-1	-0.888	-0.945	62.929	0.022	0.022	0.000	0.000	0.000	0.000
464	A	489	ASN	0	-0.020	-0.006	57.175	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	490	LEU	0	0.000	-0.008	58.934	0.001	0.001	0.000	0.000	0.000	0.000
466	A	491	TYR	0	-0.002	0.006	59.053	0.000	0.000	0.000	0.000	0.000	0.000
467	A	492	PHE	0	-0.036	-0.024	60.049	0.000	0.000	0.000	0.000	0.000	0.000
468	A	493	GLN	0	0.005	0.025	64.374	-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:6:THR)