FMO DATABASE

FMODB ID: JL1Y9

Calculation Name: 4OE6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OE6

Chain ID: A

ChEMBL ID:

UniProt ID: P07275

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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9410527.305219
FMO2-HF: Nuclear repulsion	9219727.245986
FMO2-HF: Total energy	-190800.059233
FMO2-MP2: Total energy	-191360.815894

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:43:ASP)

Summations of interaction energy for fragment #1(A:43:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-28.589	-32.501	26.874	-13.19	-9.774	0.087

Interaction energy analysis for fragmet #1(A:43:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.852 / q_NPA : -0.902

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	45	ASP	-1	-0.903	-0.950	3.172	27.997	30.705	0.017	-1.199	-1.526	0.005
4	A	46	LEU	0	-0.019	-0.006	2.831	-7.011	-5.562	0.267	-0.457	-1.259	0.000
5	A	47	LEU	0	0.034	0.016	4.147	-6.020	-5.460	-0.001	-0.164	-0.395	0.000
6	A	48	ARG	1	0.857	0.905	6.048	-31.658	-31.658	0.000	0.000	0.000	0.000
7	A	49	ALA	0	0.040	0.013	7.649	-3.680	-3.680	0.000	0.000	0.000	0.000
8	A	50	SER	0	0.015	-0.020	8.594	-1.921	-1.921	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.028	-0.019	9.277	-2.813	-2.813	0.000	0.000	0.000	0.000
10	A	52	MET	0	-0.048	-0.027	12.060	-1.901	-1.901	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.845	0.918	12.749	-24.023	-24.023	0.000	0.000	0.000	0.000
12	A	54	PHE	0	-0.029	-0.031	13.334	-1.293	-1.293	0.000	0.000	0.000	0.000
13	A	55	LYN	0	-0.009	0.034	14.516	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	56	SER	0	-0.046	-0.016	17.823	-0.979	-0.979	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.063	-0.022	19.776	-0.943	-0.943	0.000	0.000	0.000	0.000
16	A	58	SER	0	0.015	-0.002	21.296	0.360	0.360	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.032	-0.011	19.843	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.815	-0.899	22.929	11.288	11.288	0.000	0.000	0.000	0.000
19	A	61	VAL	0	-0.039	-0.020	23.191	0.302	0.302	0.000	0.000	0.000	0.000
20	A	62	PRO	0	-0.045	0.000	25.683	-0.431	-0.431	0.000	0.000	0.000	0.000
21	A	63	LEU	0	-0.001	-0.009	27.928	0.296	0.296	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.007	-0.001	26.424	0.052	0.052	0.000	0.000	0.000	0.000
23	A	65	ILE	0	0.000	0.003	29.834	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	66	ASN	0	0.010	-0.019	33.202	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	67	GLY	0	-0.005	0.001	30.165	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	68	GLU	-1	-0.963	-0.953	30.613	9.165	9.165	0.000	0.000	0.000	0.000
27	A	69	ARG	1	0.872	0.928	26.251	-11.706	-11.706	0.000	0.000	0.000	0.000
28	A	70	ILE	0	0.033	0.012	30.458	-0.224	-0.224	0.000	0.000	0.000	0.000
29	A	71	TYR	0	0.050	0.019	26.260	0.273	0.273	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.813	-0.921	32.582	9.154	9.154	0.000	0.000	0.000	0.000
31	A	73	ASN	0	-0.082	-0.048	34.881	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	74	ASN	0	-0.042	-0.021	37.145	-0.290	-0.290	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.892	-0.921	38.823	7.729	7.729	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.726	0.849	35.760	-8.704	-8.704	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.014	0.008	36.808	0.052	0.052	0.000	0.000	0.000	0.000
36	A	78	LEU	0	0.040	0.003	31.015	0.209	0.209	0.000	0.000	0.000	0.000
37	A	79	PHE	0	-0.038	-0.019	26.826	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	80	PRO	0	0.035	0.029	28.322	0.371	0.371	0.000	0.000	0.000	0.000
39	A	81	GLN	0	0.015	0.018	21.134	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	82	THR	0	-0.014	-0.012	23.952	0.403	0.403	0.000	0.000	0.000	0.000
41	A	83	ASN	0	-0.012	-0.012	17.994	0.226	0.226	0.000	0.000	0.000	0.000
42	A	84	PRO	0	-0.002	0.022	19.813	-0.549	-0.549	0.000	0.000	0.000	0.000
43	A	85	ALA	0	-0.003	0.000	18.904	-0.517	-0.517	0.000	0.000	0.000	0.000
44	A	86	ASN	0	-0.009	-0.022	20.690	-0.823	-0.823	0.000	0.000	0.000	0.000
45	A	87	HIS	1	0.926	0.962	22.584	-11.379	-11.379	0.000	0.000	0.000	0.000
46	A	88	GLN	0	-0.069	-0.033	24.739	-0.682	-0.682	0.000	0.000	0.000	0.000
47	A	89	GLN	0	0.006	0.009	19.100	0.297	0.297	0.000	0.000	0.000	0.000
48	A	90	VAL	0	0.020	0.003	23.416	0.311	0.311	0.000	0.000	0.000	0.000
49	A	91	LEU	0	-0.024	0.008	18.529	0.311	0.311	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.001	-0.008	21.922	0.345	0.345	0.000	0.000	0.000	0.000
51	A	93	ASN	0	-0.059	-0.024	24.266	-0.387	-0.387	0.000	0.000	0.000	0.000
52	A	94	VAL	0	-0.026	-0.017	25.826	0.080	0.080	0.000	0.000	0.000	0.000
53	A	95	THR	0	0.048	0.012	28.459	-0.503	-0.503	0.000	0.000	0.000	0.000
54	A	96	GLN	0	-0.065	-0.015	31.040	0.009	0.009	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.020	-0.019	33.848	-0.250	-0.250	0.000	0.000	0.000	0.000
56	A	98	THR	0	0.004	-0.022	35.738	-0.212	-0.212	0.000	0.000	0.000	0.000
57	A	99	GLU	-1	-0.890	-0.954	39.404	7.220	7.220	0.000	0.000	0.000	0.000
58	A	100	LYS	1	0.954	0.960	41.808	-7.361	-7.361	0.000	0.000	0.000	0.000
59	A	101	ASP	-1	-0.755	-0.834	36.615	8.628	8.628	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.023	0.014	37.046	0.155	0.155	0.000	0.000	0.000	0.000
61	A	103	MET	0	-0.011	-0.003	38.594	0.012	0.012	0.000	0.000	0.000	0.000
62	A	104	ASN	0	0.006	0.007	38.929	-0.252	-0.252	0.000	0.000	0.000	0.000
63	A	105	ALA	0	0.022	0.017	35.083	0.076	0.076	0.000	0.000	0.000	0.000
64	A	106	VAL	0	0.010	0.009	36.791	0.106	0.106	0.000	0.000	0.000	0.000
65	A	107	LYS	1	0.837	0.891	39.123	-7.491	-7.491	0.000	0.000	0.000	0.000
66	A	108	ALA	0	0.002	0.001	36.082	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	109	ALA	0	0.019	0.013	35.858	0.039	0.039	0.000	0.000	0.000	0.000
68	A	110	LYS	1	0.818	0.897	37.003	-7.390	-7.390	0.000	0.000	0.000	0.000
69	A	111	ASP	-1	-0.880	-0.921	39.847	7.528	7.528	0.000	0.000	0.000	0.000
70	A	112	ALA	0	-0.004	0.015	35.458	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	113	LYS	1	0.811	0.910	37.268	-8.136	-8.136	0.000	0.000	0.000	0.000
72	A	114	LYS	1	0.972	0.975	38.479	-7.048	-7.048	0.000	0.000	0.000	0.000
73	A	115	ASP	-1	-0.870	-0.939	37.935	7.983	7.983	0.000	0.000	0.000	0.000
74	A	116	TRP	0	-0.011	0.005	28.965	0.199	0.199	0.000	0.000	0.000	0.000
75	A	117	TYR	0	-0.038	-0.027	35.399	0.069	0.069	0.000	0.000	0.000	0.000
76	A	118	ASN	0	-0.112	-0.065	37.412	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.004	0.033	31.596	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	120	PRO	0	0.029	0.009	34.619	0.049	0.049	0.000	0.000	0.000	0.000
79	A	121	PHE	0	0.033	0.007	29.967	0.263	0.263	0.000	0.000	0.000	0.000
80	A	122	TYR	0	-0.026	0.001	29.079	0.445	0.445	0.000	0.000	0.000	0.000
81	A	123	ASP	-1	-0.822	-0.932	29.113	10.361	10.361	0.000	0.000	0.000	0.000
82	A	124	ARG	1	0.812	0.908	28.531	-9.145	-9.145	0.000	0.000	0.000	0.000
83	A	125	SER	0	0.010	-0.016	26.785	0.483	0.483	0.000	0.000	0.000	0.000
84	A	126	ALA	0	-0.018	0.001	24.805	0.673	0.673	0.000	0.000	0.000	0.000
85	A	127	ILE	0	0.010	0.026	23.401	0.664	0.664	0.000	0.000	0.000	0.000
86	A	128	PHE	0	0.017	-0.002	22.317	0.644	0.644	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.013	-0.008	20.520	0.922	0.922	0.000	0.000	0.000	0.000
88	A	130	LYS	1	0.872	0.938	17.194	-16.309	-16.309	0.000	0.000	0.000	0.000
89	A	131	ALA	0	0.053	0.017	17.839	1.047	1.047	0.000	0.000	0.000	0.000
90	A	132	ALA	0	0.006	0.005	16.206	1.199	1.199	0.000	0.000	0.000	0.000
91	A	133	ASP	-1	-0.888	-0.926	14.294	21.893	21.893	0.000	0.000	0.000	0.000
92	A	134	LEU	0	-0.006	0.002	13.175	1.895	1.895	0.000	0.000	0.000	0.000
93	A	135	ILE	0	0.006	0.006	12.353	1.769	1.769	0.000	0.000	0.000	0.000
94	A	136	SER	0	-0.013	-0.008	10.067	2.809	2.809	0.000	0.000	0.000	0.000
95	A	137	THR	0	-0.038	-0.025	8.620	3.952	3.952	0.000	0.000	0.000	0.000
96	A	138	LYS	1	0.811	0.905	8.926	-15.501	-15.501	0.000	0.000	0.000	0.000
97	A	139	TYR	0	-0.046	-0.066	10.652	0.751	0.751	0.000	0.000	0.000	0.000
98	A	140	ARG	1	0.868	0.938	4.562	-48.557	-48.473	-0.001	-0.007	-0.077	0.000
99	A	141	TYR	0	-0.014	-0.064	1.549	-39.170	-47.883	26.592	-11.363	-6.517	0.082
100	A	142	ASP	-1	-0.784	-0.857	7.492	22.870	22.870	0.000	0.000	0.000	0.000
101	A	143	MET	0	0.017	0.005	10.909	-2.124	-2.124	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.005	-0.001	5.781	-1.597	-1.597	0.000	0.000	0.000	0.000
103	A	145	ALA	0	-0.013	-0.009	9.870	-1.954	-1.954	0.000	0.000	0.000	0.000
104	A	146	ALA	0	0.022	0.013	11.484	-1.859	-1.859	0.000	0.000	0.000	0.000
105	A	147	THR	0	0.007	-0.001	13.381	-1.398	-1.398	0.000	0.000	0.000	0.000
106	A	148	MET	0	-0.102	-0.028	9.210	0.229	0.229	0.000	0.000	0.000	0.000
107	A	149	LEU	0	-0.042	-0.020	13.493	-1.394	-1.394	0.000	0.000	0.000	0.000
108	A	150	GLY	0	0.017	0.004	16.022	-1.195	-1.195	0.000	0.000	0.000	0.000
109	A	151	GLN	0	0.013	-0.011	17.489	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	152	GLY	0	0.008	0.010	17.701	-0.574	-0.574	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.786	0.899	13.959	-19.101	-19.101	0.000	0.000	0.000	0.000
112	A	154	ASN	0	0.037	0.014	12.033	2.615	2.615	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.086	0.001	5.369	-1.074	-1.074	0.000	0.000	0.000	0.000
114	A	156	TYR	0	0.033	0.016	7.405	0.494	0.494	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.028	-0.024	9.934	-0.419	-0.419	0.000	0.000	0.000	0.000
116	A	158	ALA	0	-0.012	-0.007	10.230	-1.097	-1.097	0.000	0.000	0.000	0.000
117	A	159	GLU	-1	-0.816	-0.908	6.062	49.077	49.077	0.000	0.000	0.000	0.000
118	A	160	ILE	0	-0.016	-0.008	9.874	-1.285	-1.285	0.000	0.000	0.000	0.000
119	A	161	ASP	-1	-0.715	-0.830	13.044	17.707	17.707	0.000	0.000	0.000	0.000
120	A	162	CYS	0	-0.053	-0.024	12.125	0.033	0.033	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.009	0.009	8.329	0.147	0.147	0.000	0.000	0.000	0.000
122	A	164	THR	0	-0.009	-0.002	11.423	-1.250	-1.250	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-0.876	-0.942	13.279	16.599	16.599	0.000	0.000	0.000	0.000
124	A	166	LEU	0	-0.034	-0.013	15.277	-1.386	-1.386	0.000	0.000	0.000	0.000
125	A	167	SER	0	-0.046	-0.045	13.755	-1.094	-1.094	0.000	0.000	0.000	0.000
126	A	168	ASP	-1	-0.887	-0.952	16.425	17.172	17.172	0.000	0.000	0.000	0.000
127	A	169	PHE	0	-0.019	-0.005	18.763	-1.111	-1.111	0.000	0.000	0.000	0.000
128	A	170	PHE	0	-0.021	-0.013	19.337	-0.843	-0.843	0.000	0.000	0.000	0.000
129	A	171	ARG	1	0.929	0.963	14.060	-20.708	-20.708	0.000	0.000	0.000	0.000
130	A	172	TYR	0	0.001	0.004	20.468	-1.049	-1.049	0.000	0.000	0.000	0.000
131	A	173	TYR	0	-0.038	-0.039	24.105	-0.777	-0.777	0.000	0.000	0.000	0.000
132	A	174	VAL	0	0.027	0.019	24.727	-0.575	-0.575	0.000	0.000	0.000	0.000
133	A	175	LYS	1	0.847	0.914	25.919	-11.310	-11.310	0.000	0.000	0.000	0.000
134	A	176	TYR	0	0.002	-0.007	27.012	-0.532	-0.532	0.000	0.000	0.000	0.000
135	A	177	ALA	0	0.011	0.000	29.721	-0.427	-0.427	0.000	0.000	0.000	0.000
136	A	178	SER	0	-0.064	-0.035	30.503	-0.341	-0.341	0.000	0.000	0.000	0.000
137	A	179	ASP	-1	-0.799	-0.883	32.277	9.858	9.858	0.000	0.000	0.000	0.000
138	A	180	LEU	0	-0.060	-0.025	33.700	-0.329	-0.329	0.000	0.000	0.000	0.000
139	A	181	TYR	0	-0.022	-0.029	33.615	-0.211	-0.211	0.000	0.000	0.000	0.000
140	A	182	ALA	0	-0.016	0.013	36.625	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	183	GLN	0	-0.035	-0.020	38.370	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	184	GLN	0	-0.013	-0.003	42.028	0.104	0.104	0.000	0.000	0.000	0.000
143	A	185	PRO	0	-0.038	-0.018	44.815	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	186	VAL	0	-0.010	-0.010	48.393	0.001	0.001	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.915	-0.953	51.115	5.584	5.584	0.000	0.000	0.000	0.000
146	A	188	SER	0	-0.072	-0.038	54.479	0.043	0.043	0.000	0.000	0.000	0.000
147	A	189	ALA	0	0.029	0.001	56.131	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	190	ASP	-1	-0.869	-0.910	59.136	5.458	5.458	0.000	0.000	0.000	0.000
149	A	191	GLY	0	0.049	0.032	59.730	-0.089	-0.089	0.000	0.000	0.000	0.000
150	A	192	THR	0	-0.090	-0.070	57.603	0.065	0.065	0.000	0.000	0.000	0.000
151	A	193	TRP	0	0.023	0.017	51.011	0.113	0.113	0.000	0.000	0.000	0.000
152	A	194	ASN	0	-0.039	-0.014	51.801	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	195	LYS	1	0.917	0.950	46.903	-6.724	-6.724	0.000	0.000	0.000	0.000
154	A	196	ALA	0	0.001	-0.005	45.328	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	197	GLU	-1	-0.788	-0.854	42.762	7.132	7.132	0.000	0.000	0.000	0.000
156	A	198	TYR	0	-0.008	-0.010	39.076	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	199	ARG	1	0.890	0.963	40.022	-6.970	-6.970	0.000	0.000	0.000	0.000
158	A	200	PRO	0	0.041	0.015	37.346	0.038	0.038	0.000	0.000	0.000	0.000
159	A	201	LEU	0	-0.013	-0.010	38.113	-0.267	-0.267	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.834	-0.888	40.509	6.980	6.980	0.000	0.000	0.000	0.000
161	A	203	GLY	0	0.032	0.017	41.894	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	204	PHE	0	-0.089	-0.036	37.037	0.220	0.220	0.000	0.000	0.000	0.000
163	A	205	VAL	0	0.000	-0.003	33.529	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	206	TYR	0	0.000	-0.015	34.153	0.239	0.239	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.010	0.006	29.328	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	208	VAL	0	0.000	-0.006	30.791	0.081	0.081	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.053	0.025	25.224	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.007	0.005	24.777	-0.167	-0.167	0.000	0.000	0.000	0.000
169	A	211	PHE	0	0.010	-0.017	22.516	0.297	0.297	0.000	0.000	0.000	0.000
170	A	212	ASN	0	-0.037	-0.015	21.563	0.780	0.780	0.000	0.000	0.000	0.000
171	A	213	PHE	0	0.021	0.010	18.296	0.690	0.690	0.000	0.000	0.000	0.000
172	A	214	THR	0	-0.003	-0.014	16.384	-1.171	-1.171	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.005	0.005	17.457	-0.667	-0.667	0.000	0.000	0.000	0.000
174	A	216	ILE	0	0.008	-0.002	19.019	-0.737	-0.737	0.000	0.000	0.000	0.000
175	A	217	ALA	0	-0.006	-0.001	21.741	-0.706	-0.706	0.000	0.000	0.000	0.000
176	A	218	ALA	0	0.048	0.023	19.866	-0.531	-0.531	0.000	0.000	0.000	0.000
177	A	219	ASN	0	0.033	0.037	21.996	-0.714	-0.714	0.000	0.000	0.000	0.000
178	A	220	LEU	0	-0.063	-0.031	24.307	-0.526	-0.526	0.000	0.000	0.000	0.000
179	A	221	ILE	0	0.005	0.009	23.483	-0.605	-0.605	0.000	0.000	0.000	0.000
180	A	222	GLY	0	0.034	0.011	25.140	-0.324	-0.324	0.000	0.000	0.000	0.000
181	A	223	ALA	0	-0.014	0.002	26.111	-0.299	-0.299	0.000	0.000	0.000	0.000
182	A	224	PRO	0	-0.039	-0.009	28.605	-0.347	-0.347	0.000	0.000	0.000	0.000
183	A	225	ALA	0	0.033	0.021	28.437	-0.304	-0.304	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.032	0.029	27.112	-0.256	-0.256	0.000	0.000	0.000	0.000
185	A	227	MET	0	-0.044	-0.012	29.766	-0.147	-0.147	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.024	0.018	32.931	-0.358	-0.358	0.000	0.000	0.000	0.000
187	A	229	ASN	0	-0.073	-0.054	33.963	-0.550	-0.550	0.000	0.000	0.000	0.000
188	A	230	THR	0	-0.005	-0.011	33.401	0.199	0.199	0.000	0.000	0.000	0.000
189	A	231	VAL	0	-0.030	-0.021	30.160	-0.183	-0.183	0.000	0.000	0.000	0.000
190	A	232	VAL	0	0.018	0.020	32.715	0.082	0.082	0.000	0.000	0.000	0.000
191	A	233	TRP	0	-0.002	-0.022	22.788	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	234	LYS	1	0.904	0.973	30.189	-10.417	-10.417	0.000	0.000	0.000	0.000
193	A	235	PRO	0	0.010	0.022	25.418	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	236	SER	0	-0.011	-0.015	25.370	-0.605	-0.605	0.000	0.000	0.000	0.000
195	A	237	GLN	0	0.038	-0.002	25.851	0.640	0.640	0.000	0.000	0.000	0.000
196	A	238	THR	0	-0.029	-0.024	24.270	0.229	0.229	0.000	0.000	0.000	0.000
197	A	239	ALA	0	0.011	0.002	21.180	0.605	0.605	0.000	0.000	0.000	0.000
198	A	240	ALA	0	0.022	0.028	21.616	0.397	0.397	0.000	0.000	0.000	0.000
199	A	241	LEU	0	0.011	0.011	17.567	0.094	0.094	0.000	0.000	0.000	0.000
200	A	242	SER	0	0.015	-0.012	16.803	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	243	ASN	0	-0.024	-0.025	17.973	-0.448	-0.448	0.000	0.000	0.000	0.000
202	A	244	TYR	0	0.054	0.021	20.974	-0.224	-0.224	0.000	0.000	0.000	0.000
203	A	245	LEU	0	0.021	0.020	13.969	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.000	0.004	18.320	0.061	0.061	0.000	0.000	0.000	0.000
205	A	247	MET	0	-0.002	0.005	19.188	-0.260	-0.260	0.000	0.000	0.000	0.000
206	A	248	THR	0	-0.026	-0.015	19.689	-0.127	-0.127	0.000	0.000	0.000	0.000
207	A	249	VAL	0	-0.025	-0.007	15.957	-0.161	-0.161	0.000	0.000	0.000	0.000
208	A	250	LEU	0	-0.021	-0.015	19.295	-0.317	-0.317	0.000	0.000	0.000	0.000
209	A	251	GLU	-1	-0.889	-0.958	22.248	11.686	11.686	0.000	0.000	0.000	0.000
210	A	252	GLU	-1	-0.805	-0.854	18.364	16.906	16.906	0.000	0.000	0.000	0.000
211	A	253	ALA	0	-0.083	-0.043	20.606	-0.113	-0.113	0.000	0.000	0.000	0.000
212	A	254	GLY	0	0.014	0.005	22.336	-0.318	-0.318	0.000	0.000	0.000	0.000
213	A	255	LEU	0	-0.049	-0.021	25.544	-0.496	-0.496	0.000	0.000	0.000	0.000
214	A	256	PRO	0	-0.003	0.004	27.390	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	257	LYS	1	0.983	0.984	30.925	-8.636	-8.636	0.000	0.000	0.000	0.000
216	A	258	GLY	0	0.025	0.011	32.172	-0.254	-0.254	0.000	0.000	0.000	0.000
217	A	259	VAL	0	-0.014	0.010	30.577	-0.184	-0.184	0.000	0.000	0.000	0.000
218	A	260	ILE	0	0.011	-0.002	26.546	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	261	ASN	0	-0.033	-0.015	29.978	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	262	PHE	0	-0.001	0.003	24.289	0.009	0.009	0.000	0.000	0.000	0.000
221	A	263	ILE	0	0.032	-0.009	29.062	-0.144	-0.144	0.000	0.000	0.000	0.000
222	A	264	PRO	0	0.016	0.019	28.021	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	265	GLY	0	0.083	0.020	30.499	-0.260	-0.260	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.804	-0.873	33.555	8.631	8.631	0.000	0.000	0.000	0.000
225	A	267	PRO	0	-0.012	-0.022	33.351	-0.096	-0.096	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.018	0.000	35.727	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	269	GLN	0	-0.007	-0.019	39.433	-0.221	-0.221	0.000	0.000	0.000	0.000
228	A	270	VAL	0	0.008	0.013	34.709	-0.114	-0.114	0.000	0.000	0.000	0.000
229	A	271	THR	0	-0.030	-0.021	36.992	0.011	0.011	0.000	0.000	0.000	0.000
230	A	272	ASP	-1	-0.826	-0.887	38.671	7.487	7.487	0.000	0.000	0.000	0.000
231	A	273	GLN	0	0.006	0.012	40.854	-0.228	-0.228	0.000	0.000	0.000	0.000
232	A	274	VAL	0	-0.039	-0.030	36.729	-0.083	-0.083	0.000	0.000	0.000	0.000
233	A	275	LEU	0	-0.049	-0.021	40.197	-0.082	-0.082	0.000	0.000	0.000	0.000
234	A	276	ALA	0	0.019	0.027	42.568	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	277	ASP	-1	-0.874	-0.934	42.984	7.176	7.176	0.000	0.000	0.000	0.000
236	A	278	LYS	1	0.988	0.988	44.879	-6.532	-6.532	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.856	-0.921	43.825	6.984	6.984	0.000	0.000	0.000	0.000
238	A	280	PHE	0	-0.018	-0.010	38.427	0.241	0.241	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.029	0.019	40.300	-0.165	-0.165	0.000	0.000	0.000	0.000
240	A	282	ALA	0	-0.032	-0.028	37.143	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	283	LEU	0	0.004	0.025	34.983	0.111	0.111	0.000	0.000	0.000	0.000
242	A	284	HIS	0	-0.071	-0.038	29.260	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	285	PHE	0	0.015	-0.004	31.536	0.217	0.217	0.000	0.000	0.000	0.000
244	A	286	THR	0	0.024	0.005	27.303	0.121	0.121	0.000	0.000	0.000	0.000
245	A	287	GLY	0	0.010	0.002	29.334	0.271	0.271	0.000	0.000	0.000	0.000
246	A	288	SER	0	0.029	0.019	30.597	-0.229	-0.229	0.000	0.000	0.000	0.000
247	A	289	THR	0	0.075	0.013	33.131	-0.140	-0.140	0.000	0.000	0.000	0.000
248	A	290	ASN	0	-0.020	-0.022	36.515	-0.276	-0.276	0.000	0.000	0.000	0.000
249	A	291	VAL	0	-0.004	0.007	34.286	-0.204	-0.204	0.000	0.000	0.000	0.000
250	A	292	PHE	0	0.050	0.034	35.865	-0.166	-0.166	0.000	0.000	0.000	0.000
251	A	293	LYS	1	0.968	0.983	37.463	-8.093	-8.093	0.000	0.000	0.000	0.000
252	A	294	SER	0	-0.018	0.000	39.962	-0.251	-0.251	0.000	0.000	0.000	0.000
253	A	295	LEU	0	0.010	-0.001	35.633	-0.134	-0.134	0.000	0.000	0.000	0.000
254	A	296	TYR	0	0.005	0.000	40.191	-0.195	-0.195	0.000	0.000	0.000	0.000
255	A	297	GLY	0	0.004	-0.002	42.196	-0.167	-0.167	0.000	0.000	0.000	0.000
256	A	298	LYS	1	0.824	0.885	41.856	-7.852	-7.852	0.000	0.000	0.000	0.000
257	A	299	ILE	0	0.022	0.017	39.893	-0.102	-0.102	0.000	0.000	0.000	0.000
258	A	300	GLN	0	0.002	-0.009	44.494	-0.256	-0.256	0.000	0.000	0.000	0.000
259	A	301	SER	0	0.008	0.011	47.439	-0.180	-0.180	0.000	0.000	0.000	0.000
260	A	302	GLY	0	0.022	-0.003	47.840	-0.133	-0.133	0.000	0.000	0.000	0.000
261	A	303	VAL	0	-0.025	-0.023	46.938	-0.096	-0.096	0.000	0.000	0.000	0.000
262	A	304	VAL	0	-0.059	-0.026	49.627	-0.123	-0.123	0.000	0.000	0.000	0.000
263	A	305	GLU	-1	-0.878	-0.910	51.808	6.232	6.232	0.000	0.000	0.000	0.000
264	A	306	GLY	0	-0.016	-0.002	52.615	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	307	LYS	1	0.790	0.904	47.858	-6.670	-6.670	0.000	0.000	0.000	0.000
266	A	308	TYR	0	-0.091	-0.063	44.851	0.098	0.098	0.000	0.000	0.000	0.000
267	A	309	ARG	1	0.738	0.835	47.471	-6.934	-6.934	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.862	-0.906	45.770	6.844	6.844	0.000	0.000	0.000	0.000
269	A	311	TYR	0	0.014	-0.003	47.027	0.021	0.021	0.000	0.000	0.000	0.000
270	A	312	PRO	0	-0.006	0.020	42.049	0.110	0.110	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.808	0.889	39.516	-7.981	-7.981	0.000	0.000	0.000	0.000
272	A	314	ILE	0	0.035	0.010	38.531	0.176	0.176	0.000	0.000	0.000	0.000
273	A	315	ILE	0	-0.086	-0.041	33.450	-0.098	-0.098	0.000	0.000	0.000	0.000
274	A	316	GLY	0	0.009	0.002	33.846	0.235	0.235	0.000	0.000	0.000	0.000
275	A	317	GLU	-1	-0.870	-0.931	29.577	10.238	10.238	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.001	-0.029	31.736	0.110	0.110	0.000	0.000	0.000	0.000
277	A	319	GLY	0	-0.034	-0.005	31.186	0.138	0.138	0.000	0.000	0.000	0.000
278	A	320	GLY	0	0.028	0.017	32.027	-0.349	-0.349	0.000	0.000	0.000	0.000
279	A	321	LYS	1	0.812	0.937	33.060	-8.806	-8.806	0.000	0.000	0.000	0.000
280	A	322	ASN	0	0.004	-0.003	30.298	-0.490	-0.490	0.000	0.000	0.000	0.000
281	A	323	PHE	0	0.049	0.015	33.312	0.076	0.076	0.000	0.000	0.000	0.000
282	A	324	HIS	0	-0.010	-0.012	28.532	0.466	0.466	0.000	0.000	0.000	0.000
283	A	325	LEU	0	0.024	0.015	34.041	-0.158	-0.158	0.000	0.000	0.000	0.000
284	A	326	VAL	0	0.008	0.007	35.062	0.160	0.160	0.000	0.000	0.000	0.000
285	A	327	HIS	0	0.094	0.099	37.704	-0.100	-0.100	0.000	0.000	0.000	0.000
286	A	328	PRO	0	0.060	0.022	39.813	0.196	0.196	0.000	0.000	0.000	0.000
287	A	329	SER	0	-0.071	-0.057	41.308	0.092	0.092	0.000	0.000	0.000	0.000
288	A	330	ALA	0	-0.028	-0.012	35.889	0.120	0.120	0.000	0.000	0.000	0.000
289	A	331	ASN	0	-0.025	-0.010	32.746	0.029	0.029	0.000	0.000	0.000	0.000
290	A	332	ILE	0	0.089	0.041	33.528	0.313	0.313	0.000	0.000	0.000	0.000
291	A	333	SER	0	0.083	0.049	30.115	0.357	0.357	0.000	0.000	0.000	0.000
292	A	334	HIS	0	-0.036	-0.041	26.739	0.458	0.458	0.000	0.000	0.000	0.000
293	A	335	ALA	0	0.044	0.030	28.752	0.365	0.365	0.000	0.000	0.000	0.000
294	A	336	VAL	0	0.015	0.039	28.908	0.225	0.225	0.000	0.000	0.000	0.000
295	A	337	LEU	0	-0.011	-0.008	24.320	0.418	0.418	0.000	0.000	0.000	0.000
296	A	338	SER	0	-0.046	-0.032	25.149	0.665	0.665	0.000	0.000	0.000	0.000
297	A	339	THR	0	0.041	0.000	26.344	0.190	0.190	0.000	0.000	0.000	0.000
298	A	340	ILE	0	-0.011	0.025	23.638	0.110	0.110	0.000	0.000	0.000	0.000
299	A	341	ARG	1	0.911	0.949	19.823	-15.080	-15.080	0.000	0.000	0.000	0.000
300	A	342	GLY	0	0.014	0.000	23.028	0.372	0.372	0.000	0.000	0.000	0.000
301	A	343	THR	0	-0.026	-0.011	25.443	-0.200	-0.200	0.000	0.000	0.000	0.000
302	A	344	PHE	0	-0.006	-0.021	24.061	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	345	GLU	-1	-0.835	-0.897	16.833	19.073	19.073	0.000	0.000	0.000	0.000
304	A	346	PHE	0	-0.070	-0.043	18.341	-0.444	-0.444	0.000	0.000	0.000	0.000
305	A	347	GLN	0	-0.010	-0.013	19.435	-0.271	-0.271	0.000	0.000	0.000	0.000
306	A	348	GLY	0	0.086	0.052	23.361	-0.579	-0.579	0.000	0.000	0.000	0.000
307	A	349	GLN	0	-0.091	-0.034	22.210	-0.955	-0.955	0.000	0.000	0.000	0.000
308	A	350	LYS	1	0.951	0.970	19.198	-15.437	-15.437	0.000	0.000	0.000	0.000
309	A	351	CYS	0	-0.010	-0.006	24.805	-0.292	-0.292	0.000	0.000	0.000	0.000
310	A	352	SER	0	0.055	0.028	25.470	-0.310	-0.310	0.000	0.000	0.000	0.000
311	A	353	ALA	0	-0.005	0.005	25.871	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	354	ALA	0	0.033	0.018	27.258	-0.470	-0.470	0.000	0.000	0.000	0.000
313	A	355	SER	0	-0.008	-0.020	29.504	0.054	0.054	0.000	0.000	0.000	0.000
314	A	356	ARG	1	0.840	0.937	32.178	-8.743	-8.743	0.000	0.000	0.000	0.000
315	A	357	LEU	0	-0.007	0.000	33.538	0.204	0.204	0.000	0.000	0.000	0.000
316	A	358	TYR	0	0.048	0.025	35.925	-0.138	-0.138	0.000	0.000	0.000	0.000
317	A	359	LEU	0	0.004	-0.007	35.963	0.148	0.148	0.000	0.000	0.000	0.000
318	A	360	PRO	0	0.012	0.021	39.813	-0.157	-0.157	0.000	0.000	0.000	0.000
319	A	361	GLU	-1	-0.842	-0.945	42.425	6.811	6.811	0.000	0.000	0.000	0.000
320	A	362	SER	0	-0.116	-0.090	44.434	0.110	0.110	0.000	0.000	0.000	0.000
321	A	363	LYS	1	0.841	0.912	39.557	-7.526	-7.526	0.000	0.000	0.000	0.000
322	A	364	SER	0	-0.026	-0.010	39.381	0.236	0.236	0.000	0.000	0.000	0.000
323	A	365	GLU	-1	-0.872	-0.932	38.863	8.092	8.092	0.000	0.000	0.000	0.000
324	A	366	GLU	-1	-0.920	-0.949	37.040	8.564	8.564	0.000	0.000	0.000	0.000
325	A	367	PHE	0	0.037	-0.008	32.371	0.339	0.339	0.000	0.000	0.000	0.000
326	A	368	LEU	0	-0.011	-0.013	33.990	0.396	0.396	0.000	0.000	0.000	0.000
327	A	369	SER	0	-0.011	-0.011	34.362	0.267	0.267	0.000	0.000	0.000	0.000
328	A	370	ASP	-1	-0.885	-0.939	31.810	10.032	10.032	0.000	0.000	0.000	0.000
329	A	371	MET	0	-0.070	-0.044	29.565	0.412	0.412	0.000	0.000	0.000	0.000
330	A	372	PHE	0	0.005	-0.016	29.500	0.419	0.419	0.000	0.000	0.000	0.000
331	A	373	GLY	0	0.034	0.025	30.378	0.206	0.206	0.000	0.000	0.000	0.000
332	A	374	ILE	0	-0.018	-0.005	25.054	0.420	0.420	0.000	0.000	0.000	0.000
333	A	375	LEU	0	-0.032	-0.023	25.503	0.610	0.610	0.000	0.000	0.000	0.000
334	A	376	GLN	0	-0.006	0.015	26.044	0.274	0.274	0.000	0.000	0.000	0.000
335	A	377	SER	0	-0.073	-0.048	25.385	0.110	0.110	0.000	0.000	0.000	0.000
336	A	378	GLN	0	-0.070	-0.012	20.894	0.705	0.705	0.000	0.000	0.000	0.000
337	A	392	GLY	0	0.039	0.008	12.923	0.053	0.053	0.000	0.000	0.000	0.000
338	A	393	GLY	0	0.001	-0.005	14.765	-1.194	-1.194	0.000	0.000	0.000	0.000
339	A	394	ASN	0	-0.011	-0.017	17.049	-0.064	-0.064	0.000	0.000	0.000	0.000
340	A	395	LEU	0	0.023	0.033	19.008	-0.296	-0.296	0.000	0.000	0.000	0.000
341	A	396	ARG	1	0.938	0.948	22.412	-12.843	-12.843	0.000	0.000	0.000	0.000
342	A	397	GLY	0	-0.012	-0.006	23.735	-0.455	-0.455	0.000	0.000	0.000	0.000
343	A	398	PHE	0	-0.019	0.006	22.997	-0.347	-0.347	0.000	0.000	0.000	0.000
344	A	399	MET	0	-0.011	0.003	19.962	0.223	0.223	0.000	0.000	0.000	0.000
345	A	400	GLY	0	0.035	0.016	18.388	1.232	1.232	0.000	0.000	0.000	0.000
346	A	401	PRO	0	-0.062	0.000	19.132	-0.743	-0.743	0.000	0.000	0.000	0.000
347	A	402	VAL	0	0.008	0.003	21.842	0.417	0.417	0.000	0.000	0.000	0.000
348	A	403	ILE	0	-0.003	-0.008	22.122	0.056	0.056	0.000	0.000	0.000	0.000
349	A	404	HIS	0	0.039	0.001	24.443	0.095	0.095	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.776	-0.869	27.486	9.794	9.794	0.000	0.000	0.000	0.000
351	A	406	GLN	0	0.028	0.006	30.665	-0.046	-0.046	0.000	0.000	0.000	0.000
352	A	407	SER	0	-0.033	-0.018	28.457	-0.387	-0.387	0.000	0.000	0.000	0.000
353	A	408	PHE	0	0.020	0.010	28.582	-0.160	-0.160	0.000	0.000	0.000	0.000
354	A	409	ASP	-1	-0.796	-0.897	30.823	9.143	9.143	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.867	0.935	33.829	-9.513	-9.513	0.000	0.000	0.000	0.000
356	A	411	LEU	0	0.022	0.012	29.333	-0.221	-0.221	0.000	0.000	0.000	0.000
357	A	412	VAL	0	0.041	0.032	33.324	-0.152	-0.152	0.000	0.000	0.000	0.000
358	A	413	LYS	1	0.848	0.917	35.390	-7.928	-7.928	0.000	0.000	0.000	0.000
359	A	414	VAL	0	-0.014	0.008	35.662	-0.220	-0.220	0.000	0.000	0.000	0.000
360	A	415	ILE	0	0.023	0.032	32.568	-0.197	-0.197	0.000	0.000	0.000	0.000
361	A	416	GLU	-1	-0.774	-0.867	37.213	8.068	8.068	0.000	0.000	0.000	0.000
362	A	417	ASP	-1	-0.838	-0.915	40.251	7.300	7.300	0.000	0.000	0.000	0.000
363	A	418	ALA	0	0.007	0.008	39.620	-0.186	-0.186	0.000	0.000	0.000	0.000
364	A	419	LYS	1	0.810	0.897	38.335	-8.360	-8.360	0.000	0.000	0.000	0.000
365	A	420	LYS	1	0.805	0.903	43.070	-7.423	-7.423	0.000	0.000	0.000	0.000
366	A	421	ASP	-1	-0.800	-0.874	44.847	6.831	6.831	0.000	0.000	0.000	0.000
367	A	422	PRO	0	0.032	0.007	46.274	0.076	0.076	0.000	0.000	0.000	0.000
368	A	423	GLU	-1	-0.841	-0.892	47.123	6.626	6.626	0.000	0.000	0.000	0.000
369	A	424	LEU	0	-0.058	-0.022	41.348	0.154	0.154	0.000	0.000	0.000	0.000
370	A	425	GLU	-1	-0.947	-0.968	41.875	7.276	7.276	0.000	0.000	0.000	0.000
371	A	426	ILE	0	-0.052	-0.030	36.191	0.182	0.182	0.000	0.000	0.000	0.000
372	A	427	LEU	0	0.006	0.015	36.870	-0.064	-0.064	0.000	0.000	0.000	0.000
373	A	428	TYR	0	-0.004	-0.019	29.218	0.196	0.196	0.000	0.000	0.000	0.000
374	A	429	GLY	0	0.004	0.011	31.841	0.112	0.112	0.000	0.000	0.000	0.000
375	A	430	GLY	0	0.017	-0.005	32.143	-0.285	-0.285	0.000	0.000	0.000	0.000
376	A	431	GLN	0	-0.016	-0.003	30.369	-0.210	-0.210	0.000	0.000	0.000	0.000
377	A	432	TYR	0	-0.043	-0.070	29.886	0.356	0.356	0.000	0.000	0.000	0.000
378	A	433	ASP	-1	-0.825	-0.898	28.754	10.393	10.393	0.000	0.000	0.000	0.000
379	A	434	LYS	1	0.779	0.865	28.476	-9.194	-9.194	0.000	0.000	0.000	0.000
380	A	435	SER	0	-0.066	-0.030	29.640	0.128	0.128	0.000	0.000	0.000	0.000
381	A	436	GLN	0	-0.039	-0.008	21.904	-0.249	-0.249	0.000	0.000	0.000	0.000
382	A	437	GLY	0	0.031	-0.005	23.910	0.356	0.356	0.000	0.000	0.000	0.000
383	A	438	TRP	0	-0.030	-0.009	24.749	-0.642	-0.642	0.000	0.000	0.000	0.000
384	A	439	PHE	0	-0.011	0.006	20.875	0.402	0.402	0.000	0.000	0.000	0.000
385	A	440	VAL	0	0.042	0.018	25.996	-0.521	-0.521	0.000	0.000	0.000	0.000
386	A	441	GLY	0	0.004	0.002	26.297	0.512	0.512	0.000	0.000	0.000	0.000
387	A	442	PRO	0	0.010	-0.003	25.214	-0.265	-0.265	0.000	0.000	0.000	0.000
388	A	443	THR	0	-0.031	-0.009	27.943	-0.354	-0.354	0.000	0.000	0.000	0.000
389	A	444	VAL	0	-0.010	0.001	31.671	0.128	0.128	0.000	0.000	0.000	0.000
390	A	445	ILE	0	-0.015	-0.010	34.039	-0.197	-0.197	0.000	0.000	0.000	0.000
391	A	446	LYS	1	0.913	0.953	37.558	-7.474	-7.474	0.000	0.000	0.000	0.000
392	A	447	ALA	0	0.021	-0.002	40.404	-0.122	-0.122	0.000	0.000	0.000	0.000
393	A	448	LYS	1	0.835	0.905	42.945	-7.021	-7.021	0.000	0.000	0.000	0.000
394	A	449	ARG	1	0.804	0.872	45.817	-6.807	-6.807	0.000	0.000	0.000	0.000
395	A	450	PRO	0	0.003	0.008	44.297	0.175	0.175	0.000	0.000	0.000	0.000
396	A	451	ASP	-1	-0.840	-0.918	44.056	6.852	6.852	0.000	0.000	0.000	0.000
397	A	452	HIS	0	-0.009	0.003	43.751	0.096	0.096	0.000	0.000	0.000	0.000
398	A	453	PRO	0	0.058	0.021	43.285	0.180	0.180	0.000	0.000	0.000	0.000
399	A	454	TYR	0	-0.026	-0.038	38.553	0.159	0.159	0.000	0.000	0.000	0.000
400	A	455	MET	0	-0.029	0.002	38.437	0.384	0.384	0.000	0.000	0.000	0.000
401	A	456	SER	0	-0.016	-0.019	39.443	0.086	0.086	0.000	0.000	0.000	0.000
402	A	457	THR	0	-0.050	-0.019	37.921	0.060	0.060	0.000	0.000	0.000	0.000
403	A	458	GLU	-1	-0.832	-0.896	33.765	9.483	9.483	0.000	0.000	0.000	0.000
404	A	459	PHE	0	0.019	-0.010	32.761	-0.106	-0.106	0.000	0.000	0.000	0.000
405	A	460	PHE	0	-0.076	-0.034	29.135	0.116	0.116	0.000	0.000	0.000	0.000
406	A	461	GLY	0	0.070	0.025	27.506	0.187	0.187	0.000	0.000	0.000	0.000
407	A	462	PRO	0	-0.037	0.013	25.719	-0.106	-0.106	0.000	0.000	0.000	0.000
408	A	463	ILE	0	-0.013	-0.028	27.727	-0.179	-0.179	0.000	0.000	0.000	0.000
409	A	464	LEU	0	-0.026	0.001	30.891	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	465	THR	0	-0.042	-0.032	32.799	-0.105	-0.105	0.000	0.000	0.000	0.000
411	A	466	VAL	0	-0.007	-0.008	36.456	0.102	0.102	0.000	0.000	0.000	0.000
412	A	467	TYR	0	0.020	0.010	38.122	-0.188	-0.188	0.000	0.000	0.000	0.000
413	A	468	GLU	-1	-0.807	-0.900	41.197	7.869	7.869	0.000	0.000	0.000	0.000
414	A	469	TYR	0	-0.022	-0.034	41.406	-0.182	-0.182	0.000	0.000	0.000	0.000
415	A	470	PRO	0	0.112	0.058	45.712	0.120	0.120	0.000	0.000	0.000	0.000
416	A	471	ASP	-1	-0.793	-0.868	45.755	7.162	7.162	0.000	0.000	0.000	0.000
417	A	472	THR	0	-0.059	-0.042	47.462	0.048	0.048	0.000	0.000	0.000	0.000
418	A	473	GLU	-1	-0.936	-0.957	49.142	6.268	6.268	0.000	0.000	0.000	0.000
419	A	474	PHE	0	0.001	-0.007	41.679	0.125	0.125	0.000	0.000	0.000	0.000
420	A	475	ASN	0	0.026	-0.003	46.026	0.219	0.219	0.000	0.000	0.000	0.000
421	A	476	GLU	-1	-0.813	-0.912	48.200	6.392	6.392	0.000	0.000	0.000	0.000
422	A	477	ILE	0	-0.029	-0.010	43.552	0.052	0.052	0.000	0.000	0.000	0.000
423	A	478	CYS	0	-0.075	-0.036	43.786	0.196	0.196	0.000	0.000	0.000	0.000
424	A	479	ASP	-1	-0.737	-0.853	44.839	6.660	6.660	0.000	0.000	0.000	0.000
425	A	480	ILE	0	0.001	0.005	45.333	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	481	ILE	0	-0.085	-0.034	40.119	0.074	0.074	0.000	0.000	0.000	0.000
427	A	482	ASP	-1	-0.875	-0.933	43.459	7.037	7.037	0.000	0.000	0.000	0.000
428	A	483	ASN	0	-0.100	-0.045	45.104	-0.162	-0.162	0.000	0.000	0.000	0.000
429	A	484	THR	0	-0.084	-0.052	44.503	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	485	SER	0	0.030	0.021	43.154	0.070	0.070	0.000	0.000	0.000	0.000
431	A	486	GLN	0	0.059	0.071	41.929	0.329	0.329	0.000	0.000	0.000	0.000
432	A	487	TYR	0	-0.118	-0.090	37.252	0.077	0.077	0.000	0.000	0.000	0.000
433	A	488	ALA	0	-0.001	-0.013	35.213	0.211	0.211	0.000	0.000	0.000	0.000
434	A	489	LEU	0	0.002	0.021	29.548	-0.049	-0.049	0.000	0.000	0.000	0.000
435	A	490	THR	0	-0.082	-0.065	29.188	-0.031	-0.031	0.000	0.000	0.000	0.000
436	A	491	GLY	0	0.071	0.030	32.460	-0.164	-0.164	0.000	0.000	0.000	0.000
437	A	492	ALA	0	-0.054	-0.010	31.379	0.143	0.143	0.000	0.000	0.000	0.000
438	A	493	ILE	0	0.018	0.022	33.532	-0.221	-0.221	0.000	0.000	0.000	0.000
439	A	494	PHE	0	-0.003	0.001	29.561	0.238	0.238	0.000	0.000	0.000	0.000
440	A	495	ALA	0	0.022	-0.005	35.228	-0.275	-0.275	0.000	0.000	0.000	0.000
441	A	496	LYS	1	0.960	0.991	37.187	-7.606	-7.606	0.000	0.000	0.000	0.000
442	A	497	ASP	-1	-0.894	-0.960	39.270	7.163	7.163	0.000	0.000	0.000	0.000
443	A	498	ARG	1	0.984	0.977	37.286	-8.290	-8.290	0.000	0.000	0.000	0.000
444	A	499	LYS	1	0.867	0.926	43.035	-6.845	-6.845	0.000	0.000	0.000	0.000
445	A	500	ALA	0	0.017	0.018	43.155	-0.039	-0.039	0.000	0.000	0.000	0.000
446	A	501	ILE	0	-0.036	-0.028	38.276	0.057	0.057	0.000	0.000	0.000	0.000
447	A	502	GLU	-1	-0.853	-0.899	41.328	7.019	7.019	0.000	0.000	0.000	0.000
448	A	503	TYR	0	-0.081	-0.047	43.713	-0.088	-0.088	0.000	0.000	0.000	0.000
449	A	504	ALA	0	0.031	0.010	41.042	-0.032	-0.032	0.000	0.000	0.000	0.000
450	A	505	ASP	-1	-0.954	-0.986	39.312	8.359	8.359	0.000	0.000	0.000	0.000
451	A	506	GLU	-1	-0.908	-0.926	41.098	6.952	6.952	0.000	0.000	0.000	0.000
452	A	507	LYS	1	0.837	0.900	44.414	-6.670	-6.670	0.000	0.000	0.000	0.000
453	A	508	LEU	0	-0.019	-0.007	39.867	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	509	LYS	1	0.832	0.913	40.666	-6.967	-6.967	0.000	0.000	0.000	0.000
455	A	510	PHE	0	-0.055	-0.037	41.226	0.078	0.078	0.000	0.000	0.000	0.000
456	A	511	SER	0	-0.009	-0.014	40.173	-0.015	-0.015	0.000	0.000	0.000	0.000
457	A	512	ALA	0	-0.041	-0.026	35.183	0.199	0.199	0.000	0.000	0.000	0.000
458	A	513	GLY	0	-0.017	0.018	35.363	-0.132	-0.132	0.000	0.000	0.000	0.000
459	A	514	ASN	0	-0.091	-0.045	30.953	0.213	0.213	0.000	0.000	0.000	0.000
460	A	515	PHE	0	0.052	0.026	33.116	0.076	0.076	0.000	0.000	0.000	0.000
461	A	516	TYR	0	-0.004	-0.005	27.443	0.291	0.291	0.000	0.000	0.000	0.000
462	A	517	ILE	0	0.037	0.008	32.239	-0.242	-0.242	0.000	0.000	0.000	0.000
463	A	518	ASN	0	-0.092	-0.061	31.759	0.164	0.164	0.000	0.000	0.000	0.000
464	A	519	ASP	-1	-0.761	-0.863	25.872	13.200	13.200	0.000	0.000	0.000	0.000
465	A	520	LYS	1	0.815	0.900	21.986	-14.150	-14.150	0.000	0.000	0.000	0.000
466	A	521	CYS	0	-0.006	0.010	27.342	0.132	0.132	0.000	0.000	0.000	0.000
467	A	522	THR	0	-0.010	0.003	23.268	-0.036	-0.036	0.000	0.000	0.000	0.000
468	A	523	GLY	0	-0.052	-0.010	22.903	1.008	1.008	0.000	0.000	0.000	0.000
469	A	547	ASN	0	0.066	0.020	32.093	0.328	0.328	0.000	0.000	0.000	0.000
470	A	548	ILE	0	0.059	0.036	29.199	-0.387	-0.387	0.000	0.000	0.000	0.000
471	A	549	LEU	0	0.043	0.017	29.025	-0.162	-0.162	0.000	0.000	0.000	0.000
472	A	550	SER	0	-0.037	-0.026	32.851	-0.273	-0.273	0.000	0.000	0.000	0.000
473	A	551	ARG	1	0.912	0.961	35.328	-8.903	-8.903	0.000	0.000	0.000	0.000
474	A	552	PHE	0	0.017	0.009	32.350	-0.208	-0.208	0.000	0.000	0.000	0.000
475	A	553	VAL	0	0.032	0.045	36.274	-0.029	-0.029	0.000	0.000	0.000	0.000
476	A	554	SER	0	-0.032	-0.017	38.819	-0.189	-0.189	0.000	0.000	0.000	0.000
477	A	555	ILE	0	0.020	0.022	42.443	0.020	0.020	0.000	0.000	0.000	0.000
478	A	556	ARG	1	0.868	0.923	44.321	-6.782	-6.782	0.000	0.000	0.000	0.000
479	A	557	ASN	0	0.021	-0.002	47.069	0.176	0.176	0.000	0.000	0.000	0.000
480	A	558	THR	0	-0.047	-0.024	49.586	-0.087	-0.087	0.000	0.000	0.000	0.000
481	A	559	LYS	1	0.887	0.933	51.801	-5.718	-5.718	0.000	0.000	0.000	0.000
482	A	560	GLU	-1	-0.920	-0.952	54.868	5.637	5.637	0.000	0.000	0.000	0.000
483	A	561	ASN	0	-0.020	-0.038	57.363	0.005	0.005	0.000	0.000	0.000	0.000
484	A	562	PHE	0	0.023	0.015	57.393	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	563	TYR	0	-0.025	0.007	63.069	-0.078	-0.078	0.000	0.000	0.000	0.000
486	A	564	GLU	-1	-0.920	-0.950	66.405	4.767	4.767	0.000	0.000	0.000	0.000
487	A	565	LEU	0	-0.039	-0.023	68.863	-0.075	-0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ASP)