FMO DATABASE

FMODB ID: Z64QN

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	OptHSide
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	-8075752.547629
FMO2-HF: Nuclear repulsion	7903893.084352
FMO2-HF: Total energy	-171859.463278
FMO2-MP2: Total energy	-172370.573663

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.
-8.593	-2.857	9.263	-7.345	-7.652	-0.041

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 : -0.078 / q_NPA : -0.047

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	0.038	0.016	3.567	-0.096	1.918	-0.022	-0.863	-1.128	-0.003
4	A	9	GLY	0	-0.022	-0.011	3.331	0.510	0.798	0.012	-0.076	-0.225	0.000
5	A	10	ILE	0	0.022	0.028	3.713	0.032	0.499	0.011	-0.129	-0.350	-0.001
6	A	11	ASP	-1	-0.802	-0.900	1.888	-0.465	1.704	6.064	-5.375	-2.857	-0.037
7	A	12	ALA	0	0.037	-0.003	1.969	-2.388	-3.179	2.729	-0.149	-1.789	-0.003
8	A	13	THR	0	0.004	0.010	4.046	-1.938	-1.592	0.009	-0.112	-0.243	0.000
9	A	14	LYS	1	0.794	0.892	6.348	-3.127	-3.127	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.015	0.003	8.444	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.024	0.020	11.297	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.069	0.019	12.723	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.013	-0.001	16.243	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.019	-0.021	16.221	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.117	-0.056	13.580	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	21	TRP	0	0.020	0.005	8.708	0.140	0.140	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.034	-0.026	10.885	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.920	-0.962	11.463	1.499	1.499	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.028	-0.013	12.565	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.057	-0.049	14.975	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.063	-0.032	18.385	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.873	-0.968	18.760	0.535	0.535	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.843	0.926	19.072	-0.437	-0.437	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.005	-0.003	13.583	0.053	0.053	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.018	-0.012	13.006	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.005	-0.012	12.390	0.154	0.154	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.013	-0.006	9.287	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.023	0.010	11.524	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.036	-0.001	12.003	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.029	0.016	13.374	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	36	TYR	0	-0.009	-0.024	16.047	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.865	-0.911	14.935	0.114	0.114	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.840	-0.900	16.332	0.265	0.265	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.066	-0.047	12.012	0.025	0.025	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.018	-0.002	10.407	0.066	0.066	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.081	-0.029	6.268	0.045	0.045	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.018	-0.017	5.462	0.475	0.475	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.923	-0.956	7.538	0.623	0.623	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.029	-0.015	8.496	0.239	0.239	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.964	10.511	-0.916	-0.916	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.017	0.001	13.012	0.050	0.050	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.006	0.003	15.361	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.019	-0.037	17.200	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.017	-0.014	20.926	0.001	0.001	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.025	0.013	22.810	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.744	-0.849	17.923	0.610	0.610	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.005	-0.002	19.776	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.834	-0.899	21.530	0.266	0.266	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.022	-0.001	20.608	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.014	0.008	18.723	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	56	TYR	0	0.013	-0.020	20.438	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.829	-0.904	23.802	0.157	0.157	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.047	-0.016	21.371	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.082	0.043	21.880	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.824	0.897	23.481	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.782	0.884	23.363	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.016	-0.005	23.909	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	63	GLN	0	-0.028	-0.008	25.872	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.008	-0.011	27.162	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.926	-0.954	27.699	0.041	0.041	0.000	0.000	0.000	0.000
61	A	66	TRP	0	0.039	0.022	23.721	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.043	-0.027	27.295	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.092	-0.043	30.113	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.023	0.003	27.139	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	70	PRO	0	-0.007	-0.010	30.304	0.002	0.002	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.042	0.013	30.358	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.006	-0.012	30.085	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.889	-0.948	26.812	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.866	0.937	25.808	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.078	-0.046	25.189	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.002	-0.010	25.397	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.003	0.008	20.335	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.032	-0.011	20.632	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.031	-0.019	21.393	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.823	0.886	15.780	0.353	0.353	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.029	0.017	16.831	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.010	0.001	16.993	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.878	-0.938	18.377	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.002	-0.003	12.614	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.052	-0.023	13.470	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.895	-0.933	14.743	-0.375	-0.375	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.850	-0.890	13.493	-0.553	-0.553	0.000	0.000	0.000	0.000
83	A	88	HIS	1	0.713	0.843	7.921	1.196	1.196	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.873	0.914	11.148	0.255	0.255	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.880	-0.958	12.405	-0.605	-0.605	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.840	-0.902	4.704	-3.831	-3.774	-0.001	-0.005	-0.050	0.000
87	A	92	ILE	0	0.009	-0.005	8.820	0.012	0.012	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.008	0.003	10.743	0.188	0.188	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.788	-0.859	8.816	-0.536	-0.536	0.000	0.000	0.000	0.000
90	A	95	TRP	0	-0.057	-0.043	2.460	-0.372	0.814	0.461	-0.636	-1.010	0.003
91	A	96	LEU	0	-0.004	0.000	8.712	0.273	0.273	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.037	0.009	12.282	0.104	0.104	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.866	0.944	5.637	0.636	0.636	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.727	-0.864	9.036	1.410	1.410	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.059	-0.048	11.019	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.050	0.039	13.771	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.015	-0.005	15.164	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	103	THR	0	0.019	-0.003	16.631	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.840	0.902	14.067	0.445	0.445	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.030	0.004	18.180	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.909	0.965	20.077	0.003	0.003	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.035	0.010	15.236	0.011	0.011	0.000	0.000	0.000	0.000
103	A	108	ASN	0	0.000	-0.009	17.311	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.014	0.009	18.911	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.784	-0.918	17.336	0.059	0.059	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.040	0.025	14.618	0.021	0.021	0.000	0.000	0.000	0.000
107	A	112	THR	0	0.010	0.018	18.405	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.042	-0.014	21.749	0.010	0.010	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.020	-0.012	18.507	0.017	0.017	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.065	0.030	20.364	0.007	0.007	0.000	0.000	0.000	0.000
111	A	116	ASN	0	-0.044	-0.044	21.031	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.034	0.024	23.211	0.007	0.007	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.015	0.020	19.995	0.007	0.007	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.976	0.989	23.111	0.106	0.106	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.882	-0.929	25.052	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.003	-0.025	24.904	0.013	0.013	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.013	0.002	25.058	0.009	0.009	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.040	-0.001	26.763	0.004	0.004	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.035	-0.011	28.934	0.005	0.005	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.001	0.021	28.724	0.006	0.006	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.036	-0.020	31.551	0.004	0.004	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.819	0.898	33.145	0.016	0.016	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.012	0.015	32.843	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	HIS	0	-0.063	-0.025	36.013	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.041	0.017	39.609	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.924	0.950	42.093	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.018	0.009	45.831	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.008	0.000	49.196	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.044	0.021	51.295	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.060	-0.059	55.094	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.037	0.014	57.122	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.039	-0.010	59.263	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.078	0.022	60.245	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.059	0.029	60.707	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.844	0.948	53.471	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.724	-0.805	51.276	0.016	0.016	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.018	0.002	51.016	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.920	0.951	46.539	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	144	VAL	0	0.007	-0.003	43.473	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	TYR	0	0.017	0.009	40.439	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.864	0.922	36.586	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.065	-0.041	35.325	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.096	0.054	30.077	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.916	0.945	30.723	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	150	GLY	0	-0.062	-0.021	29.969	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.002	0.000	24.526	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.011	-0.011	24.895	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.029	0.026	22.784	0.017	0.017	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.008	-0.022	20.474	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.051	-0.027	20.280	0.052	0.052	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.025	-0.016	16.722	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	157	PRO	0	-0.017	0.001	19.542	0.040	0.040	0.000	0.000	0.000	0.000
153	A	158	TRP	0	0.061	0.007	17.277	0.010	0.010	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.036	-0.004	17.840	0.004	0.004	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.034	0.006	18.729	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.028	0.036	14.731	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.045	0.039	13.448	0.007	0.007	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.032	-0.022	16.214	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.018	-0.021	19.858	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	165	SER	0	0.009	-0.001	16.932	0.001	0.001	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.018	-0.004	16.329	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.827	0.909	19.705	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.014	0.004	22.495	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.015	-0.023	17.720	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.009	0.006	21.085	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	171	PRO	0	-0.002	0.013	22.215	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.031	0.017	23.897	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.008	0.008	19.012	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.034	0.022	23.761	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	VAL	0	-0.030	-0.011	26.017	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	176	GLY	0	-0.032	-0.008	27.204	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.066	-0.051	25.938	0.011	0.011	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.036	0.032	23.170	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.009	-0.023	19.751	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.016	0.002	18.591	0.020	0.020	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.015	0.012	15.037	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.902	0.962	16.934	-0.368	-0.368	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.018	-0.002	13.511	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.005	0.007	16.585	0.004	0.004	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.032	-0.032	15.428	0.067	0.067	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.845	-0.903	14.851	0.595	0.595	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.015	-0.011	12.356	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.002	0.015	9.967	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.031	-0.009	6.006	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.050	-0.052	8.922	-0.389	-0.389	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.031	0.015	11.161	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.003	-0.008	12.024	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.004	0.018	5.791	-0.178	-0.178	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.002	-0.002	8.013	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	195	PRO	0	0.020	0.008	9.716	-0.146	-0.146	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.011	0.006	11.671	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.767	0.867	7.065	0.531	0.531	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.043	-0.007	10.602	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	199	PHE	0	0.031	-0.002	12.544	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.842	-0.899	10.936	0.098	0.098	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.883	-0.927	10.142	-0.856	-0.856	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.016	-0.008	13.562	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.024	-0.010	16.920	0.009	0.009	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.045	-0.013	17.581	0.021	0.021	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.003	-0.002	18.425	0.012	0.012	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.043	0.026	18.262	0.026	0.026	0.000	0.000	0.000	0.000
202	A	207	GLY	0	-0.034	-0.026	18.444	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.021	-0.013	20.229	0.015	0.015	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.049	0.040	15.388	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.039	-0.028	15.430	0.023	0.023	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.027	-0.018	11.813	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	212	VAL	0	0.002	0.016	13.530	0.119	0.119	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.050	0.020	12.965	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.038	0.004	15.035	0.060	0.060	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.017	0.031	17.458	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	216	GLY	0	0.042	-0.003	19.874	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.022	-0.023	22.763	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.840	-0.901	22.345	0.455	0.455	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.006	0.024	19.916	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	220	GLY	0	-0.048	-0.024	23.134	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.846	-0.920	24.412	0.246	0.246	0.000	0.000	0.000	0.000
217	A	222	HIS	0	-0.040	-0.021	24.961	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.013	-0.003	20.780	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	224	VAL	0	0.029	0.024	24.986	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.015	-0.016	27.894	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.016	0.004	26.824	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.008	-0.007	29.283	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.071	-0.022	26.894	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	229	PRO	0	-0.044	0.004	26.405	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.944	0.959	28.354	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.046	-0.032	28.633	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.015	0.014	26.300	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.022	0.015	24.751	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	234	PHE	0	0.033	0.002	24.674	0.030	0.030	0.000	0.000	0.000	0.000
230	A	235	THR	0	0.056	0.026	23.480	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.020	0.014	23.891	0.030	0.030	0.000	0.000	0.000	0.000
232	A	237	SER	0	0.006	0.017	25.763	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	238	THR	0	0.056	-0.011	28.608	0.009	0.009	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.014	0.002	30.874	0.003	0.003	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.045	-0.028	26.060	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.060	0.029	29.476	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	ARG	1	0.935	0.962	30.478	-0.122	-0.122	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.969	0.981	29.889	-0.209	-0.209	0.000	0.000	0.000	0.000
239	A	244	VAL	0	-0.012	0.007	27.524	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.028	0.005	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.988	-0.992	33.777	0.137	0.137	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.008	30.365	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.066	-0.023	32.023	0.001	0.001	0.000	0.000	0.000	0.000
244	A	249	ILE	0	-0.068	-0.021	33.667	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	250	ASN	0	-0.081	-0.046	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.127	0.060	34.837	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	GLY	0	-0.024	0.005	34.028	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	253	PRO	0	-0.076	-0.057	34.997	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.041	-0.021	36.837	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	255	LYS	1	0.848	0.923	30.669	-0.177	-0.177	0.000	0.000	0.000	0.000
251	A	256	THR	0	-0.006	0.022	32.837	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	257	VAL	0	0.009	-0.020	30.230	0.011	0.011	0.000	0.000	0.000	0.000
253	A	258	ALA	0	0.010	0.029	29.622	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	259	LEU	0	-0.046	-0.032	29.336	0.015	0.015	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.803	-0.878	27.548	0.073	0.073	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.035	-0.038	28.331	0.016	0.016	0.000	0.000	0.000	0.000
257	A	262	GLY	0	0.048	0.028	29.236	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	GLY	0	-0.010	-0.016	30.213	0.008	0.008	0.000	0.000	0.000	0.000
259	A	264	ASN	0	-0.007	-0.023	32.466	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.016	0.017	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.008	0.013	35.661	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	267	PHE	0	-0.020	-0.026	36.811	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	268	VAL	0	0.021	-0.008	39.278	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.022	0.003	42.681	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.020	0.000	45.011	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.034	0.004	48.553	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.834	-0.881	51.179	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.001	0.017	45.978	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.868	-0.917	45.316	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.020	0.001	44.857	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	ASP	-1	-0.823	-0.923	44.036	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.046	-0.014	41.387	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	ALA	0	0.003	-0.011	40.058	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.021	0.018	39.901	0.003	0.003	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.039	0.004	37.112	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	-0.005	0.002	35.597	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	ALA	0	-0.001	0.015	34.901	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	ALA	0	-0.008	-0.010	34.427	0.005	0.005	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.043	-0.024	30.231	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.020	0.003	30.131	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.008	0.004	30.610	0.009	0.009	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.014	-0.006	28.473	0.010	0.010	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.021	-0.003	26.003	0.004	0.004	0.000	0.000	0.000	0.000
284	A	289	HIS	0	0.014	-0.011	25.015	0.002	0.002	0.000	0.000	0.000	0.000
285	A	290	GLN	0	0.042	0.038	24.109	0.014	0.014	0.000	0.000	0.000	0.000
286	A	291	GLY	0	-0.004	-0.013	23.325	0.003	0.003	0.000	0.000	0.000	0.000
287	A	292	GLN	0	-0.001	-0.007	23.884	0.022	0.022	0.000	0.000	0.000	0.000
288	A	293	ILE	0	0.036	-0.004	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	294	CYS	0	-0.070	-0.016	27.549	0.000	0.000	0.000	0.000	0.000	0.000
290	A	295	MET	0	-0.061	-0.039	27.935	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.022	0.011	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.000	30.377	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	ASN	0	-0.028	-0.008	30.745	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ARG	1	0.866	0.934	34.309	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	300	VAL	0	0.005	0.017	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	ILE	0	-0.026	0.021	40.532	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	VAL	0	0.016	-0.001	44.182	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.835	-0.911	46.765	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.047	-0.003	50.458	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	305	ALA	0	-0.069	-0.028	52.491	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	VAL	0	-0.008	-0.010	48.696	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	HIS	0	-0.026	-0.029	47.561	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.860	-0.918	47.706	0.008	0.008	0.000	0.000	0.000	0.000
304	A	309	GLU	-1	-0.873	-0.925	48.441	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	310	PHE	0	0.033	-0.003	40.527	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	311	LEU	0	-0.032	-0.015	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.921	-0.961	43.479	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.797	0.895	43.422	0.011	0.011	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.023	-0.004	36.488	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	315	VAL	0	0.010	-0.007	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.987	-0.987	39.117	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.013	0.003	36.949	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	318	VAL	0	-0.017	-0.015	34.085	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	319	LYS	1	0.860	0.936	34.394	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	320	ASN	0	-0.104	-0.041	35.043	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	ILE	0	0.050	0.043	29.408	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.047	-0.029	27.452	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	THR	0	0.035	0.007	26.402	0.004	0.004	0.000	0.000	0.000	0.000
319	A	324	GLY	0	-0.009	-0.016	24.644	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.810	-0.887	18.912	-0.095	-0.095	0.000	0.000	0.000	0.000
321	A	326	PRO	0	0.008	0.007	16.782	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	327	SER	0	-0.015	-0.026	16.502	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.046	-0.008	17.450	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.915	-0.975	20.896	-0.191	-0.191	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.020	-0.009	22.266	0.009	0.009	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.076	-0.036	22.304	0.015	0.015	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.002	-0.003	23.799	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	333	VAL	0	-0.034	-0.018	24.092	0.011	0.011	0.000	0.000	0.000	0.000
329	A	334	GLY	0	0.023	0.010	20.603	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	335	PRO	0	-0.015	-0.009	18.440	0.002	0.002	0.000	0.000	0.000	0.000
331	A	336	VAL	0	-0.027	-0.007	20.538	0.007	0.007	0.000	0.000	0.000	0.000
332	A	337	ILE	0	0.022	0.003	15.625	0.010	0.010	0.000	0.000	0.000	0.000
333	A	338	ASN	0	0.018	-0.015	18.173	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	ASP	-1	-0.770	-0.895	20.593	0.226	0.226	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.032	0.000	23.598	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	341	GLN	0	-0.017	-0.007	23.557	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	342	LEU	0	0.008	0.022	24.857	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	343	SER	0	-0.033	-0.049	26.393	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.044	0.031	28.572	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.016	-0.014	27.082	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	346	LYN	0	-0.027	-0.030	28.573	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	347	GLU	-1	-0.990	-0.985	32.672	0.112	0.112	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.847	0.905	32.333	-0.111	-0.111	0.000	0.000	0.000	0.000
344	A	349	ILE	0	-0.021	0.016	32.383	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	350	GLU	-1	-0.853	-0.918	36.435	0.057	0.057	0.000	0.000	0.000	0.000
346	A	351	LEU	0	-0.065	-0.033	38.459	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	352	ALA	0	0.085	0.057	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	353	LYS	1	0.859	0.908	38.748	-0.060	-0.060	0.000	0.000	0.000	0.000
349	A	354	LYS	1	0.816	0.908	40.116	-0.079	-0.079	0.000	0.000	0.000	0.000
350	A	355	GLU	-1	-0.874	-0.953	43.237	0.064	0.064	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.096	-0.030	45.981	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	357	ALA	0	0.035	0.032	43.035	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	358	THR	0	-0.057	-0.030	45.004	0.001	0.001	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.043	-0.012	39.847	0.000	0.000	0.000	0.000	0.000	0.000
355	A	360	GLN	0	0.002	0.001	40.883	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.044	-0.032	35.948	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	362	GLH	0	0.007	0.001	34.657	0.005	0.005	0.000	0.000	0.000	0.000
358	A	363	GLY	0	0.021	0.011	33.419	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	364	PRO	0	-0.027	-0.003	31.233	0.007	0.007	0.000	0.000	0.000	0.000
360	A	365	ILE	0	0.003	-0.009	28.077	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.955	-0.973	27.051	0.055	0.055	0.000	0.000	0.000	0.000
362	A	367	GLY	0	0.062	0.030	24.223	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	368	ARG	1	0.740	0.840	18.750	-0.248	-0.248	0.000	0.000	0.000	0.000
364	A	369	LEU	0	-0.035	0.009	22.786	0.002	0.002	0.000	0.000	0.000	0.000
365	A	370	VAL	0	-0.049	-0.024	24.582	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	371	HIS	0	-0.008	-0.005	27.619	-0.016	-0.016	0.000	0.000	0.000	0.000
367	A	372	PRO	0	0.024	0.011	29.405	0.008	0.008	0.000	0.000	0.000	0.000
368	A	373	HIS	0	-0.064	-0.035	31.684	0.005	0.005	0.000	0.000	0.000	0.000
369	A	374	VAL	0	0.024	0.012	34.568	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	PHE	0	0.008	-0.002	36.657	0.000	0.000	0.000	0.000	0.000	0.000
371	A	376	SER	0	0.050	0.027	40.663	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.902	-0.952	43.930	0.023	0.023	0.000	0.000	0.000	0.000
373	A	378	VAL	0	0.044	0.004	42.032	0.002	0.002	0.000	0.000	0.000	0.000
374	A	379	THR	0	-0.015	-0.043	45.340	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	380	SER	0	0.031	0.001	44.515	0.002	0.002	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.905	-0.930	44.484	0.049	0.049	0.000	0.000	0.000	0.000
377	A	382	MET	0	0.041	0.083	42.998	0.003	0.003	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.811	-0.906	36.923	0.093	0.093	0.000	0.000	0.000	0.000
379	A	384	ILE	0	0.005	-0.001	35.939	0.003	0.003	0.000	0.000	0.000	0.000
380	A	385	ALA	0	-0.050	-0.031	37.788	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	386	ARG	1	0.796	0.885	39.667	-0.075	-0.075	0.000	0.000	0.000	0.000
382	A	387	GLU	-1	-0.878	-0.910	35.841	0.095	0.095	0.000	0.000	0.000	0.000
383	A	388	GLU	-1	-0.834	-0.898	30.650	0.133	0.133	0.000	0.000	0.000	0.000
384	A	389	ILE	0	-0.009	-0.009	30.528	0.006	0.006	0.000	0.000	0.000	0.000
385	A	390	PHE	0	-0.076	-0.031	25.386	0.013	0.013	0.000	0.000	0.000	0.000
386	A	391	GLY	0	0.080	0.021	26.787	0.016	0.016	0.000	0.000	0.000	0.000
387	A	392	PRO	0	0.004	0.026	26.721	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	393	LEU	0	-0.024	-0.020	29.518	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	394	ILE	0	0.035	0.016	32.975	0.001	0.001	0.000	0.000	0.000	0.000
390	A	395	SER	0	-0.009	-0.011	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	396	VAL	0	-0.013	-0.019	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.027	-0.014	41.950	0.001	0.001	0.000	0.000	0.000	0.000
393	A	398	LYS	1	0.851	0.921	45.144	-0.022	-0.022	0.000	0.000	0.000	0.000
394	A	399	ALA	0	0.025	0.015	48.522	0.002	0.002	0.000	0.000	0.000	0.000
395	A	400	ASP	-1	-0.950	-0.969	50.315	0.018	0.018	0.000	0.000	0.000	0.000
396	A	401	ASP	-1	-0.861	-0.952	53.649	0.014	0.014	0.000	0.000	0.000	0.000
397	A	402	GLU	-1	-0.815	-0.884	51.765	0.009	0.009	0.000	0.000	0.000	0.000
398	A	403	ALA	0	-0.018	-0.020	51.433	0.001	0.001	0.000	0.000	0.000	0.000
399	A	404	HIS	0	0.060	0.043	51.157	0.001	0.001	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.012	-0.008	47.915	0.003	0.003	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.013	-0.006	47.087	0.002	0.002	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.958	-0.971	47.278	0.034	0.034	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.011	-0.006	45.757	0.004	0.004	0.000	0.000	0.000	0.000
404	A	409	ALA	0	-0.061	-0.035	43.114	0.004	0.004	0.000	0.000	0.000	0.000
405	A	410	ASN	0	-0.012	-0.049	42.388	0.002	0.002	0.000	0.000	0.000	0.000
406	A	411	ALA	0	-0.041	0.009	44.236	0.003	0.003	0.000	0.000	0.000	0.000
407	A	412	SER	0	-0.048	-0.011	38.999	0.003	0.003	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.888	-0.934	39.123	0.071	0.071	0.000	0.000	0.000	0.000
409	A	414	PHE	0	-0.064	-0.060	34.790	0.006	0.006	0.000	0.000	0.000	0.000
410	A	415	GLY	0	0.043	0.029	35.545	0.001	0.001	0.000	0.000	0.000	0.000
411	A	416	LEU	0	-0.018	0.007	30.074	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	417	SER	0	-0.103	-0.067	33.271	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	418	ALA	0	0.067	0.045	35.590	0.004	0.004	0.000	0.000	0.000	0.000
414	A	419	ALA	0	-0.018	0.015	37.083	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	420	VAL	0	0.019	0.004	39.054	0.003	0.003	0.000	0.000	0.000	0.000
416	A	421	TRP	0	0.002	0.000	38.770	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	422	SER	0	-0.031	-0.053	44.267	0.002	0.002	0.000	0.000	0.000	0.000
418	A	423	LYS	1	0.827	0.899	47.847	0.018	0.018	0.000	0.000	0.000	0.000
419	A	424	ASP	-1	-0.895	-0.953	49.618	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	425	ILE	0	0.013	-0.012	46.676	0.002	0.002	0.000	0.000	0.000	0.000
421	A	426	ASP	-1	-0.929	-0.970	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	427	ARG	1	0.833	0.903	51.845	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	428	ALA	0	0.022	0.023	47.005	0.003	0.003	0.000	0.000	0.000	0.000
424	A	429	ALA	0	0.001	-0.011	46.960	0.002	0.002	0.000	0.000	0.000	0.000
425	A	430	GLN	0	-0.084	-0.040	48.031	0.004	0.004	0.000	0.000	0.000	0.000
426	A	431	PHE	0	0.016	0.001	45.821	0.002	0.002	0.000	0.000	0.000	0.000
427	A	432	ALA	0	0.007	-0.011	44.221	0.003	0.003	0.000	0.000	0.000	0.000
428	A	433	LEU	0	-0.064	-0.028	45.161	0.003	0.003	0.000	0.000	0.000	0.000
429	A	434	GLN	0	-0.085	-0.037	47.346	0.003	0.003	0.000	0.000	0.000	0.000
430	A	435	ILE	0	0.015	0.031	41.781	0.002	0.002	0.000	0.000	0.000	0.000
431	A	436	ASP	-1	-0.879	-0.913	43.106	0.041	0.041	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.069	-0.051	38.126	0.005	0.005	0.000	0.000	0.000	0.000
433	A	438	GLY	0	-0.030	0.006	37.719	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	439	MET	0	-0.056	-0.021	31.986	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	440	VAL	0	0.053	0.037	38.024	0.003	0.003	0.000	0.000	0.000	0.000
436	A	441	HIS	0	-0.061	-0.056	35.542	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	442	ILE	0	0.052	0.022	39.267	0.001	0.001	0.000	0.000	0.000	0.000
438	A	443	ASN	0	-0.060	-0.037	41.616	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	444	ASP	-1	-0.966	-0.978	35.349	-0.031	-0.031	0.000	0.000	0.000	0.000
440	A	465	ARG	1	0.880	0.942	30.025	0.002	0.002	0.000	0.000	0.000	0.000
441	A	466	PHE	0	0.039	0.008	27.366	0.008	0.008	0.000	0.000	0.000	0.000
442	A	467	ASN	0	0.004	0.005	30.412	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	468	GLY	0	0.052	0.010	31.226	0.006	0.006	0.000	0.000	0.000	0.000
444	A	469	ASP	-1	-0.866	-0.939	32.237	0.004	0.004	0.000	0.000	0.000	0.000
445	A	470	TRP	0	0.011	-0.009	33.852	0.005	0.005	0.000	0.000	0.000	0.000
446	A	471	ALA	0	0.047	0.036	29.228	0.008	0.008	0.000	0.000	0.000	0.000
447	A	472	ILE	0	-0.025	-0.012	31.046	0.008	0.008	0.000	0.000	0.000	0.000
448	A	473	GLU	-1	-0.882	-0.904	32.586	0.038	0.038	0.000	0.000	0.000	0.000
449	A	474	GLU	-1	-0.920	-0.947	29.313	0.097	0.097	0.000	0.000	0.000	0.000
450	A	475	PHE	0	0.002	-0.011	26.900	0.013	0.013	0.000	0.000	0.000	0.000
451	A	476	THR	0	-0.034	-0.022	30.534	0.000	0.000	0.000	0.000	0.000	0.000
452	A	477	THR	0	-0.044	-0.033	33.465	0.006	0.006	0.000	0.000	0.000	0.000
453	A	478	ASP	-1	-0.830	-0.893	36.608	0.038	0.038	0.000	0.000	0.000	0.000
454	A	479	ARG	1	0.887	0.940	35.573	-0.065	-0.065	0.000	0.000	0.000	0.000
455	A	480	TRP	0	-0.036	-0.019	42.179	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	481	ILE	0	-0.004	-0.008	43.552	0.002	0.002	0.000	0.000	0.000	0.000
457	A	482	GLY	0	-0.021	-0.010	47.603	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	483	ILE	0	0.001	-0.007	51.370	0.001	0.001	0.000	0.000	0.000	0.000
459	A	484	LYS	1	0.887	0.934	53.220	-0.024	-0.024	0.000	0.000	0.000	0.000
460	A	485	ARG	1	0.823	0.900	53.310	-0.016	-0.016	0.000	0.000	0.000	0.000
461	A	486	SER	0	-0.047	-0.042	58.812	0.000	0.000	0.000	0.000	0.000	0.000
462	A	487	ALA	0	0.013	-0.016	62.160	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	488	GLU	-1	-0.837	-0.895	62.812	0.018	0.018	0.000	0.000	0.000	0.000
464	A	489	ASN	0	-0.030	-0.016	57.312	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	490	LEU	0	0.018	0.000	58.947	0.001	0.001	0.000	0.000	0.000	0.000
466	A	491	TYR	0	-0.010	0.008	58.968	0.000	0.000	0.000	0.000	0.000	0.000
467	A	492	PHE	0	-0.036	-0.023	60.461	0.000	0.000	0.000	0.000	0.000	0.000
468	A	493	GLN	0	0.009	0.024	64.360	-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)