FMO DATABASE

FMODB ID: N948Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9409672.248162
FMO2-HF: Nuclear repulsion	9218873.373897
FMO2-HF: Total energy	-190798.874265
FMO2-MP2: Total energy	-191359.538373

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.
-35.222	-41.035	31.046	-14.956	-10.279	0.09

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 : -0.845 / q_NPA : -0.889

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	-0.898	-0.947	3.264	24.958	27.666	0.028	-1.238	-1.499	0.006
4	A	46	LEU	0	-0.027	-0.011	2.644	-7.006	-5.624	0.381	-0.521	-1.242	0.000
5	A	47	LEU	0	0.031	0.014	4.137	-6.099	-5.521	-0.001	-0.173	-0.405	0.001
6	A	48	ARG	1	0.866	0.924	6.039	-32.676	-32.676	0.000	0.000	0.000	0.000
7	A	49	ALA	0	0.043	0.013	7.702	-3.750	-3.750	0.000	0.000	0.000	0.000
8	A	50	SER	0	0.006	-0.014	8.595	-1.968	-1.968	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.025	-0.018	9.109	-2.761	-2.761	0.000	0.000	0.000	0.000
10	A	52	MET	0	-0.053	-0.026	12.061	-1.962	-1.962	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.844	0.919	12.354	-24.452	-24.452	0.000	0.000	0.000	0.000
12	A	54	PHE	0	-0.038	-0.039	13.286	-1.224	-1.224	0.000	0.000	0.000	0.000
13	A	55	LYN	0	0.005	0.019	14.715	-0.145	-0.145	0.000	0.000	0.000	0.000
14	A	56	SER	0	-0.090	-0.026	17.820	-1.223	-1.223	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.037	-0.007	19.778	-0.905	-0.905	0.000	0.000	0.000	0.000
16	A	58	SER	0	0.008	-0.013	21.293	0.357	0.357	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.038	-0.013	19.967	-0.221	-0.221	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.841	-0.927	22.924	11.193	11.193	0.000	0.000	0.000	0.000
19	A	61	VAL	0	-0.044	-0.023	23.101	0.303	0.303	0.000	0.000	0.000	0.000
20	A	62	PRO	0	-0.039	0.001	25.623	-0.441	-0.441	0.000	0.000	0.000	0.000
21	A	63	LEU	0	0.002	-0.010	27.887	0.303	0.303	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.008	-0.002	26.498	0.058	0.058	0.000	0.000	0.000	0.000
23	A	65	ILE	0	0.003	0.001	29.839	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	66	ASN	0	0.024	-0.009	33.217	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	67	GLY	0	-0.023	-0.011	30.234	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	68	GLU	-1	-0.959	-0.953	30.694	9.164	9.164	0.000	0.000	0.000	0.000
27	A	69	ARG	1	0.899	0.951	25.722	-11.712	-11.712	0.000	0.000	0.000	0.000
28	A	70	ILE	0	0.029	0.013	30.459	-0.234	-0.234	0.000	0.000	0.000	0.000
29	A	71	TYR	0	0.029	0.005	26.365	0.226	0.226	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.821	-0.925	32.576	9.196	9.196	0.000	0.000	0.000	0.000
31	A	73	ASN	0	-0.039	-0.021	34.874	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	74	ASN	0	-0.029	-0.013	37.140	-0.256	-0.256	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.993	-0.984	38.816	7.572	7.572	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.755	0.857	35.719	-8.798	-8.798	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.022	0.013	36.612	0.051	0.051	0.000	0.000	0.000	0.000
36	A	78	LEU	0	0.030	0.000	31.094	0.215	0.215	0.000	0.000	0.000	0.000
37	A	79	PHE	0	-0.039	-0.018	26.796	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	80	PRO	0	0.033	0.030	28.218	0.375	0.375	0.000	0.000	0.000	0.000
39	A	81	GLN	0	0.025	0.016	20.979	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	82	THR	0	-0.015	-0.012	23.809	0.430	0.430	0.000	0.000	0.000	0.000
41	A	83	ASN	0	-0.015	-0.014	17.577	0.229	0.229	0.000	0.000	0.000	0.000
42	A	84	PRO	0	0.017	0.025	19.777	-0.546	-0.546	0.000	0.000	0.000	0.000
43	A	85	ALA	0	-0.004	-0.001	18.670	-0.518	-0.518	0.000	0.000	0.000	0.000
44	A	86	ASN	0	-0.016	-0.033	20.514	-0.767	-0.767	0.000	0.000	0.000	0.000
45	A	87	HIS	1	0.919	0.960	22.349	-11.537	-11.537	0.000	0.000	0.000	0.000
46	A	88	GLN	0	-0.056	-0.023	24.568	-0.668	-0.668	0.000	0.000	0.000	0.000
47	A	89	GLN	0	-0.002	0.010	18.490	0.389	0.389	0.000	0.000	0.000	0.000
48	A	90	VAL	0	0.023	0.006	23.233	0.317	0.317	0.000	0.000	0.000	0.000
49	A	91	LEU	0	-0.020	0.014	18.450	0.298	0.298	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.006	-0.004	21.789	0.330	0.330	0.000	0.000	0.000	0.000
51	A	93	ASN	0	-0.034	0.003	24.147	-0.352	-0.352	0.000	0.000	0.000	0.000
52	A	94	VAL	0	-0.027	-0.016	25.795	0.074	0.074	0.000	0.000	0.000	0.000
53	A	95	THR	0	0.054	0.013	28.342	-0.500	-0.500	0.000	0.000	0.000	0.000
54	A	96	GLN	0	-0.067	-0.015	30.824	0.001	0.001	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.013	-0.013	33.739	-0.251	-0.251	0.000	0.000	0.000	0.000
56	A	98	THR	0	0.015	0.008	35.652	-0.207	-0.207	0.000	0.000	0.000	0.000
57	A	99	GLU	-1	-0.868	-0.944	39.327	7.221	7.221	0.000	0.000	0.000	0.000
58	A	100	LYS	1	0.969	0.975	41.742	-7.253	-7.253	0.000	0.000	0.000	0.000
59	A	101	ASP	-1	-0.750	-0.844	36.542	8.682	8.682	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.016	0.007	36.933	0.145	0.145	0.000	0.000	0.000	0.000
61	A	103	MET	0	-0.024	-0.010	38.535	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	104	ASN	0	-0.005	-0.005	38.974	-0.216	-0.216	0.000	0.000	0.000	0.000
63	A	105	ALA	0	0.012	0.013	35.082	0.077	0.077	0.000	0.000	0.000	0.000
64	A	106	VAL	0	0.007	0.008	36.777	0.109	0.109	0.000	0.000	0.000	0.000
65	A	107	LYS	1	0.846	0.914	39.103	-7.455	-7.455	0.000	0.000	0.000	0.000
66	A	108	ALA	0	0.001	0.002	36.119	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	109	ALA	0	0.010	0.011	35.874	0.039	0.039	0.000	0.000	0.000	0.000
68	A	110	LYS	1	0.818	0.896	37.024	-7.323	-7.323	0.000	0.000	0.000	0.000
69	A	111	ASP	-1	-0.872	-0.935	40.042	7.500	7.500	0.000	0.000	0.000	0.000
70	A	112	ALA	0	-0.016	0.011	35.538	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	113	LYS	1	0.821	0.918	37.351	-8.082	-8.082	0.000	0.000	0.000	0.000
72	A	114	LYS	1	0.953	0.972	38.556	-6.985	-6.985	0.000	0.000	0.000	0.000
73	A	115	ASP	-1	-0.883	-0.951	37.856	7.995	7.995	0.000	0.000	0.000	0.000
74	A	116	TRP	0	-0.036	-0.010	29.126	0.200	0.200	0.000	0.000	0.000	0.000
75	A	117	TYR	0	-0.039	-0.034	35.504	0.057	0.057	0.000	0.000	0.000	0.000
76	A	118	ASN	0	-0.052	-0.030	37.501	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.013	0.027	31.713	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	120	PRO	0	0.029	0.012	34.748	0.058	0.058	0.000	0.000	0.000	0.000
79	A	121	PHE	0	0.029	0.008	30.031	0.255	0.255	0.000	0.000	0.000	0.000
80	A	122	TYR	0	-0.021	-0.003	29.281	0.431	0.431	0.000	0.000	0.000	0.000
81	A	123	ASP	-1	-0.832	-0.935	29.280	10.292	10.292	0.000	0.000	0.000	0.000
82	A	124	ARG	1	0.818	0.911	28.687	-9.105	-9.105	0.000	0.000	0.000	0.000
83	A	125	SER	0	0.026	-0.006	26.883	0.502	0.502	0.000	0.000	0.000	0.000
84	A	126	ALA	0	-0.014	0.004	24.937	0.661	0.661	0.000	0.000	0.000	0.000
85	A	127	ILE	0	0.011	0.026	23.568	0.654	0.654	0.000	0.000	0.000	0.000
86	A	128	PHE	0	0.018	-0.006	22.402	0.652	0.652	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.013	-0.008	20.622	0.913	0.913	0.000	0.000	0.000	0.000
88	A	130	LYS	1	0.946	0.990	18.272	-15.140	-15.140	0.000	0.000	0.000	0.000
89	A	131	ALA	0	0.046	0.012	18.009	1.005	1.005	0.000	0.000	0.000	0.000
90	A	132	ALA	0	0.008	0.005	16.275	1.158	1.158	0.000	0.000	0.000	0.000
91	A	133	ASP	-1	-0.952	-0.968	14.407	22.130	22.130	0.000	0.000	0.000	0.000
92	A	134	LEU	0	-0.016	-0.001	13.369	1.738	1.738	0.000	0.000	0.000	0.000
93	A	135	ILE	0	-0.003	0.003	12.324	1.702	1.702	0.000	0.000	0.000	0.000
94	A	136	SER	0	-0.019	-0.010	10.132	2.959	2.959	0.000	0.000	0.000	0.000
95	A	137	THR	0	-0.037	-0.020	8.792	3.845	3.845	0.000	0.000	0.000	0.000
96	A	138	LYS	1	0.807	0.893	9.146	-15.369	-15.369	0.000	0.000	0.000	0.000
97	A	139	TYR	0	-0.070	-0.115	10.652	0.737	0.737	0.000	0.000	0.000	0.000
98	A	140	ARG	1	0.889	0.955	4.505	-49.716	-49.618	-0.001	-0.013	-0.083	0.000
99	A	141	TYR	0	-0.024	-0.075	1.521	-38.628	-49.207	30.639	-13.011	-7.050	0.083
100	A	142	ASP	-1	-0.790	-0.869	7.481	23.400	23.400	0.000	0.000	0.000	0.000
101	A	143	MET	0	0.021	0.011	10.899	-1.937	-1.937	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.009	-0.007	5.598	-1.550	-1.550	0.000	0.000	0.000	0.000
103	A	145	ALA	0	-0.009	-0.007	9.693	-1.906	-1.906	0.000	0.000	0.000	0.000
104	A	146	ALA	0	0.023	0.010	11.408	-1.830	-1.830	0.000	0.000	0.000	0.000
105	A	147	THR	0	0.039	0.014	13.022	-2.169	-2.169	0.000	0.000	0.000	0.000
106	A	148	MET	0	-0.109	-0.035	9.078	0.273	0.273	0.000	0.000	0.000	0.000
107	A	149	LEU	0	-0.042	-0.016	13.390	-1.428	-1.428	0.000	0.000	0.000	0.000
108	A	150	GLY	0	0.024	0.009	15.880	-1.214	-1.214	0.000	0.000	0.000	0.000
109	A	151	GLN	0	-0.010	-0.021	17.417	-0.585	-0.585	0.000	0.000	0.000	0.000
110	A	152	GLY	0	-0.010	0.007	17.566	-0.583	-0.583	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.790	0.898	13.959	-19.224	-19.224	0.000	0.000	0.000	0.000
112	A	154	ASN	0	0.045	0.020	11.760	2.452	2.452	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.087	0.002	5.258	-1.159	-1.159	0.000	0.000	0.000	0.000
114	A	156	TYR	0	0.040	0.019	7.459	0.447	0.447	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.016	-0.008	9.916	-0.598	-0.598	0.000	0.000	0.000	0.000
116	A	158	ALA	0	-0.009	-0.004	10.192	-1.160	-1.160	0.000	0.000	0.000	0.000
117	A	159	GLU	-1	-0.845	-0.912	5.920	47.971	47.971	0.000	0.000	0.000	0.000
118	A	160	ILE	0	-0.006	-0.006	9.645	-1.362	-1.362	0.000	0.000	0.000	0.000
119	A	161	ASP	-1	-0.697	-0.812	12.830	17.602	17.602	0.000	0.000	0.000	0.000
120	A	162	CYS	0	-0.090	-0.050	11.717	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.005	0.002	8.267	0.293	0.293	0.000	0.000	0.000	0.000
122	A	164	THR	0	0.001	-0.009	11.572	-0.971	-0.971	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-0.881	-0.937	13.200	16.622	16.622	0.000	0.000	0.000	0.000
124	A	166	LEU	0	-0.027	-0.012	15.279	-1.357	-1.357	0.000	0.000	0.000	0.000
125	A	167	SER	0	-0.036	-0.032	13.757	-1.220	-1.220	0.000	0.000	0.000	0.000
126	A	168	ASP	-1	-0.909	-0.952	16.438	17.239	17.239	0.000	0.000	0.000	0.000
127	A	169	PHE	0	-0.001	-0.004	18.749	-1.104	-1.104	0.000	0.000	0.000	0.000
128	A	170	PHE	0	-0.027	-0.013	19.643	-0.838	-0.838	0.000	0.000	0.000	0.000
129	A	171	ARG	1	0.956	0.973	14.605	-20.039	-20.039	0.000	0.000	0.000	0.000
130	A	172	TYR	0	-0.004	0.000	20.283	-1.052	-1.052	0.000	0.000	0.000	0.000
131	A	173	TYR	0	-0.101	-0.113	24.127	-0.753	-0.753	0.000	0.000	0.000	0.000
132	A	174	VAL	0	0.031	0.020	24.809	-0.558	-0.558	0.000	0.000	0.000	0.000
133	A	175	LYS	1	0.903	0.965	26.053	-11.285	-11.285	0.000	0.000	0.000	0.000
134	A	176	TYR	0	-0.007	-0.017	27.090	-0.582	-0.582	0.000	0.000	0.000	0.000
135	A	177	ALA	0	0.024	0.003	29.767	-0.409	-0.409	0.000	0.000	0.000	0.000
136	A	178	SER	0	-0.070	-0.038	30.656	-0.331	-0.331	0.000	0.000	0.000	0.000
137	A	179	ASP	-1	-0.853	-0.920	32.363	9.645	9.645	0.000	0.000	0.000	0.000
138	A	180	LEU	0	-0.060	-0.028	33.868	-0.316	-0.316	0.000	0.000	0.000	0.000
139	A	181	TYR	0	-0.034	-0.035	33.441	-0.195	-0.195	0.000	0.000	0.000	0.000
140	A	182	ALA	0	-0.010	0.016	36.780	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	183	GLN	0	-0.023	-0.020	38.468	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	184	GLN	0	-0.021	-0.005	42.120	0.088	0.088	0.000	0.000	0.000	0.000
143	A	185	PRO	0	-0.039	-0.021	44.928	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	186	VAL	0	0.007	0.001	48.503	0.001	0.001	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.925	-0.961	51.216	5.547	5.547	0.000	0.000	0.000	0.000
146	A	188	SER	0	-0.080	-0.044	54.633	0.047	0.047	0.000	0.000	0.000	0.000
147	A	189	ALA	0	0.025	0.000	56.210	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	190	ASP	-1	-0.889	-0.949	59.240	5.408	5.408	0.000	0.000	0.000	0.000
149	A	191	GLY	0	0.043	0.031	59.840	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	192	THR	0	-0.070	-0.033	57.682	0.069	0.069	0.000	0.000	0.000	0.000
151	A	193	TRP	0	0.031	0.020	51.206	0.102	0.102	0.000	0.000	0.000	0.000
152	A	194	ASN	0	-0.024	0.000	51.811	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	195	LYS	1	0.968	0.991	47.247	-6.626	-6.626	0.000	0.000	0.000	0.000
154	A	196	ALA	0	0.006	-0.001	45.280	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	197	GLU	-1	-0.889	-0.943	42.836	7.174	7.174	0.000	0.000	0.000	0.000
156	A	198	TYR	0	-0.006	-0.012	39.127	-0.134	-0.134	0.000	0.000	0.000	0.000
157	A	199	ARG	1	0.906	0.957	40.080	-6.957	-6.957	0.000	0.000	0.000	0.000
158	A	200	PRO	0	0.037	0.013	37.440	0.043	0.043	0.000	0.000	0.000	0.000
159	A	201	LEU	0	-0.015	-0.011	38.050	-0.265	-0.265	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.839	-0.891	40.519	6.955	6.955	0.000	0.000	0.000	0.000
161	A	203	GLY	0	0.012	0.003	41.877	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	204	PHE	0	-0.075	-0.027	37.060	0.212	0.212	0.000	0.000	0.000	0.000
163	A	205	VAL	0	0.001	-0.003	33.291	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	206	TYR	0	-0.010	-0.030	33.874	0.234	0.234	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.011	0.006	29.218	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	208	VAL	0	0.003	-0.003	30.669	0.068	0.068	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.048	0.024	25.222	-0.135	-0.135	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.004	0.006	24.497	-0.168	-0.168	0.000	0.000	0.000	0.000
169	A	211	PHE	0	0.006	-0.017	22.413	0.295	0.295	0.000	0.000	0.000	0.000
170	A	212	ASN	0	-0.026	-0.015	21.481	0.793	0.793	0.000	0.000	0.000	0.000
171	A	213	PHE	0	0.038	0.010	18.136	0.765	0.765	0.000	0.000	0.000	0.000
172	A	214	THR	0	0.012	-0.009	16.152	-1.182	-1.182	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.005	0.001	17.309	-0.696	-0.696	0.000	0.000	0.000	0.000
174	A	216	ILE	0	-0.001	-0.005	18.892	-0.753	-0.753	0.000	0.000	0.000	0.000
175	A	217	ALA	0	-0.004	0.000	21.616	-0.714	-0.714	0.000	0.000	0.000	0.000
176	A	218	ALA	0	0.051	0.023	19.819	-0.537	-0.537	0.000	0.000	0.000	0.000
177	A	219	ASN	0	0.081	0.105	21.935	-0.735	-0.735	0.000	0.000	0.000	0.000
178	A	220	LEU	0	-0.061	-0.032	24.235	-0.537	-0.537	0.000	0.000	0.000	0.000
179	A	221	ILE	0	0.011	0.009	23.489	-0.600	-0.600	0.000	0.000	0.000	0.000
180	A	222	GLY	0	0.037	0.011	25.133	-0.328	-0.328	0.000	0.000	0.000	0.000
181	A	223	ALA	0	-0.010	0.003	26.105	-0.294	-0.294	0.000	0.000	0.000	0.000
182	A	224	PRO	0	-0.046	-0.009	28.586	-0.354	-0.354	0.000	0.000	0.000	0.000
183	A	225	ALA	0	0.041	0.022	28.486	-0.299	-0.299	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.033	0.030	27.198	-0.258	-0.258	0.000	0.000	0.000	0.000
185	A	227	MET	0	-0.053	-0.015	29.817	-0.137	-0.137	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.021	0.014	32.983	-0.356	-0.356	0.000	0.000	0.000	0.000
187	A	229	ASN	0	-0.072	-0.053	33.951	-0.543	-0.543	0.000	0.000	0.000	0.000
188	A	230	THR	0	-0.003	-0.008	33.432	0.199	0.199	0.000	0.000	0.000	0.000
189	A	231	VAL	0	-0.026	-0.017	30.023	-0.178	-0.178	0.000	0.000	0.000	0.000
190	A	232	VAL	0	0.016	0.019	32.703	0.083	0.083	0.000	0.000	0.000	0.000
191	A	233	TRP	0	-0.010	-0.030	22.761	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	234	LYS	1	0.930	0.990	30.113	-10.145	-10.145	0.000	0.000	0.000	0.000
193	A	235	PRO	0	-0.015	0.009	25.354	0.023	0.023	0.000	0.000	0.000	0.000
194	A	236	SER	0	-0.014	-0.017	25.201	-0.578	-0.578	0.000	0.000	0.000	0.000
195	A	237	GLN	0	0.042	-0.001	25.680	0.635	0.635	0.000	0.000	0.000	0.000
196	A	238	THR	0	-0.026	-0.023	24.183	0.233	0.233	0.000	0.000	0.000	0.000
197	A	239	ALA	0	0.016	0.007	21.025	0.609	0.609	0.000	0.000	0.000	0.000
198	A	240	ALA	0	0.008	0.021	21.464	0.397	0.397	0.000	0.000	0.000	0.000
199	A	241	LEU	0	0.009	0.010	17.333	0.105	0.105	0.000	0.000	0.000	0.000
200	A	242	SER	0	0.013	-0.010	16.567	0.014	0.014	0.000	0.000	0.000	0.000
201	A	243	ASN	0	-0.025	-0.027	17.853	-0.531	-0.531	0.000	0.000	0.000	0.000
202	A	244	TYR	0	0.059	0.026	20.880	-0.197	-0.197	0.000	0.000	0.000	0.000
203	A	245	LEU	0	0.017	0.020	13.937	-0.125	-0.125	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.001	0.006	18.390	0.064	0.064	0.000	0.000	0.000	0.000
205	A	247	MET	0	0.004	0.004	19.179	-0.291	-0.291	0.000	0.000	0.000	0.000
206	A	248	THR	0	-0.053	-0.021	19.641	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	249	VAL	0	0.005	0.007	16.183	-0.171	-0.171	0.000	0.000	0.000	0.000
208	A	250	LEU	0	-0.025	-0.019	19.387	-0.326	-0.326	0.000	0.000	0.000	0.000
209	A	251	GLU	-1	-0.905	-0.965	22.334	11.785	11.785	0.000	0.000	0.000	0.000
210	A	252	GLU	-1	-0.776	-0.794	18.603	16.541	16.541	0.000	0.000	0.000	0.000
211	A	253	ALA	0	-0.104	-0.059	20.780	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	254	GLY	0	0.010	0.003	22.502	-0.313	-0.313	0.000	0.000	0.000	0.000
213	A	255	LEU	0	-0.046	-0.019	25.675	-0.483	-0.483	0.000	0.000	0.000	0.000
214	A	256	PRO	0	-0.008	0.002	27.506	-0.118	-0.118	0.000	0.000	0.000	0.000
215	A	257	LYS	1	0.985	0.982	31.015	-8.627	-8.627	0.000	0.000	0.000	0.000
216	A	258	GLY	0	0.037	0.017	32.241	-0.245	-0.245	0.000	0.000	0.000	0.000
217	A	259	VAL	0	-0.014	0.012	30.576	-0.178	-0.178	0.000	0.000	0.000	0.000
218	A	260	ILE	0	0.010	0.000	26.645	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	261	ASN	0	-0.039	-0.019	30.002	0.011	0.011	0.000	0.000	0.000	0.000
220	A	262	PHE	0	0.003	0.002	24.504	0.005	0.005	0.000	0.000	0.000	0.000
221	A	263	ILE	0	0.025	-0.010	29.023	-0.140	-0.140	0.000	0.000	0.000	0.000
222	A	264	PRO	0	0.018	0.019	28.235	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	265	GLY	0	0.080	0.015	30.387	-0.264	-0.264	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.810	-0.895	33.401	8.670	8.670	0.000	0.000	0.000	0.000
225	A	267	PRO	0	-0.032	-0.029	33.416	-0.067	-0.067	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.010	-0.010	35.557	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	269	GLN	0	0.001	0.002	39.288	-0.229	-0.229	0.000	0.000	0.000	0.000
228	A	270	VAL	0	0.009	0.015	34.683	-0.116	-0.116	0.000	0.000	0.000	0.000
229	A	271	THR	0	-0.008	0.005	36.574	0.003	0.003	0.000	0.000	0.000	0.000
230	A	272	ASP	-1	-0.856	-0.920	38.537	7.503	7.503	0.000	0.000	0.000	0.000
231	A	273	GLN	0	0.010	0.008	40.716	-0.211	-0.211	0.000	0.000	0.000	0.000
232	A	274	VAL	0	-0.042	-0.026	36.677	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	275	LEU	0	-0.044	-0.018	40.051	-0.090	-0.090	0.000	0.000	0.000	0.000
234	A	276	ALA	0	0.006	0.026	42.464	-0.205	-0.205	0.000	0.000	0.000	0.000
235	A	277	ASP	-1	-0.853	-0.925	42.941	7.191	7.191	0.000	0.000	0.000	0.000
236	A	278	LYS	1	1.001	0.991	44.814	-6.458	-6.458	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.874	-0.926	43.635	7.008	7.008	0.000	0.000	0.000	0.000
238	A	280	PHE	0	-0.015	-0.008	38.225	0.240	0.240	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.028	0.018	40.256	-0.166	-0.166	0.000	0.000	0.000	0.000
240	A	282	ALA	0	-0.031	-0.028	37.060	-0.062	-0.062	0.000	0.000	0.000	0.000
241	A	283	LEU	0	0.006	0.023	34.974	0.109	0.109	0.000	0.000	0.000	0.000
242	A	284	HIS	0	-0.075	-0.035	29.093	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	285	PHE	0	0.014	-0.007	31.380	0.222	0.222	0.000	0.000	0.000	0.000
244	A	286	THR	0	0.021	0.006	26.994	0.121	0.121	0.000	0.000	0.000	0.000
245	A	287	GLY	0	0.007	0.000	29.143	0.276	0.276	0.000	0.000	0.000	0.000
246	A	288	SER	0	0.032	0.023	30.411	-0.233	-0.233	0.000	0.000	0.000	0.000
247	A	289	THR	0	0.107	0.051	33.110	-0.134	-0.134	0.000	0.000	0.000	0.000
248	A	290	ASN	0	-0.017	-0.016	36.479	-0.282	-0.282	0.000	0.000	0.000	0.000
249	A	291	VAL	0	-0.015	-0.001	34.219	-0.210	-0.210	0.000	0.000	0.000	0.000
250	A	292	PHE	0	0.057	0.037	35.682	-0.171	-0.171	0.000	0.000	0.000	0.000
251	A	293	LYS	1	0.971	0.981	37.262	-7.956	-7.956	0.000	0.000	0.000	0.000
252	A	294	SER	0	-0.025	-0.002	39.754	-0.235	-0.235	0.000	0.000	0.000	0.000
253	A	295	LEU	0	0.012	0.000	35.427	-0.146	-0.146	0.000	0.000	0.000	0.000
254	A	296	TYR	0	-0.001	-0.001	40.018	-0.204	-0.204	0.000	0.000	0.000	0.000
255	A	297	GLY	0	0.006	-0.002	42.025	-0.169	-0.169	0.000	0.000	0.000	0.000
256	A	298	LYS	1	0.863	0.928	41.072	-7.970	-7.970	0.000	0.000	0.000	0.000
257	A	299	ILE	0	0.023	0.017	39.810	-0.105	-0.105	0.000	0.000	0.000	0.000
258	A	300	GLN	0	0.003	-0.007	44.357	-0.257	-0.257	0.000	0.000	0.000	0.000
259	A	301	SER	0	-0.021	0.002	47.295	-0.199	-0.199	0.000	0.000	0.000	0.000
260	A	302	GLY	0	0.079	0.020	47.708	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	303	VAL	0	-0.030	-0.020	46.866	-0.096	-0.096	0.000	0.000	0.000	0.000
262	A	304	VAL	0	-0.069	-0.032	49.514	-0.121	-0.121	0.000	0.000	0.000	0.000
263	A	305	GLU	-1	-0.965	-0.968	52.164	6.120	6.120	0.000	0.000	0.000	0.000
264	A	306	GLY	0	-0.029	-0.003	52.522	-0.090	-0.090	0.000	0.000	0.000	0.000
265	A	307	LYS	1	0.885	0.961	47.421	-6.806	-6.806	0.000	0.000	0.000	0.000
266	A	308	TYR	0	-0.110	-0.085	44.665	0.105	0.105	0.000	0.000	0.000	0.000
267	A	309	ARG	1	0.772	0.869	46.976	-6.909	-6.909	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.877	-0.931	45.778	6.819	6.819	0.000	0.000	0.000	0.000
269	A	311	TYR	0	0.002	-0.009	46.891	0.017	0.017	0.000	0.000	0.000	0.000
270	A	312	PRO	0	-0.008	0.016	42.043	0.112	0.112	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.811	0.893	39.384	-7.963	-7.963	0.000	0.000	0.000	0.000
272	A	314	ILE	0	0.027	0.008	38.334	0.172	0.172	0.000	0.000	0.000	0.000
273	A	315	ILE	0	-0.072	-0.035	33.268	-0.100	-0.100	0.000	0.000	0.000	0.000
274	A	316	GLY	0	-0.002	-0.007	33.690	0.234	0.234	0.000	0.000	0.000	0.000
275	A	317	GLU	-1	-0.848	-0.917	29.565	10.143	10.143	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.014	-0.038	31.536	0.113	0.113	0.000	0.000	0.000	0.000
277	A	319	GLY	0	-0.040	-0.011	31.199	0.148	0.148	0.000	0.000	0.000	0.000
278	A	320	GLY	0	0.035	0.022	32.006	-0.351	-0.351	0.000	0.000	0.000	0.000
279	A	321	LYS	1	0.821	0.937	33.072	-8.930	-8.930	0.000	0.000	0.000	0.000
280	A	322	ASN	0	0.003	-0.001	30.238	-0.507	-0.507	0.000	0.000	0.000	0.000
281	A	323	PHE	0	0.049	0.016	33.335	0.079	0.079	0.000	0.000	0.000	0.000
282	A	324	HIS	0	-0.009	-0.007	28.503	0.450	0.450	0.000	0.000	0.000	0.000
283	A	325	LEU	0	0.029	0.018	34.052	-0.151	-0.151	0.000	0.000	0.000	0.000
284	A	326	VAL	0	0.012	0.010	35.090	0.160	0.160	0.000	0.000	0.000	0.000
285	A	327	HIS	0	0.093	0.092	37.707	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	328	PRO	0	0.057	0.021	39.818	0.196	0.196	0.000	0.000	0.000	0.000
287	A	329	SER	0	-0.070	-0.049	41.255	0.099	0.099	0.000	0.000	0.000	0.000
288	A	330	ALA	0	-0.018	-0.007	35.877	0.118	0.118	0.000	0.000	0.000	0.000
289	A	331	ASN	0	-0.018	-0.007	32.623	0.086	0.086	0.000	0.000	0.000	0.000
290	A	332	ILE	0	0.091	0.045	33.527	0.306	0.306	0.000	0.000	0.000	0.000
291	A	333	SER	0	0.065	0.043	29.732	0.340	0.340	0.000	0.000	0.000	0.000
292	A	334	HIS	0	-0.013	-0.029	26.689	0.435	0.435	0.000	0.000	0.000	0.000
293	A	335	ALA	0	0.035	0.029	28.748	0.372	0.372	0.000	0.000	0.000	0.000
294	A	336	VAL	0	0.017	0.035	28.735	0.234	0.234	0.000	0.000	0.000	0.000
295	A	337	LEU	0	-0.012	-0.013	24.274	0.414	0.414	0.000	0.000	0.000	0.000
296	A	338	SER	0	-0.046	-0.033	25.114	0.671	0.671	0.000	0.000	0.000	0.000
297	A	339	THR	0	0.044	0.006	26.336	0.200	0.200	0.000	0.000	0.000	0.000
298	A	340	ILE	0	-0.002	0.025	23.528	0.114	0.114	0.000	0.000	0.000	0.000
299	A	341	ARG	1	0.919	0.953	19.947	-15.271	-15.271	0.000	0.000	0.000	0.000
300	A	342	GLY	0	-0.021	-0.021	23.001	0.388	0.388	0.000	0.000	0.000	0.000
301	A	343	THR	0	-0.012	0.004	25.436	-0.189	-0.189	0.000	0.000	0.000	0.000
302	A	344	PHE	0	-0.007	-0.017	23.947	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	345	GLU	-1	-0.884	-0.929	16.732	19.132	19.132	0.000	0.000	0.000	0.000
304	A	346	PHE	0	-0.076	-0.044	18.479	-0.393	-0.393	0.000	0.000	0.000	0.000
305	A	347	GLN	0	0.001	-0.005	19.337	-0.388	-0.388	0.000	0.000	0.000	0.000
306	A	348	GLY	0	0.085	0.049	23.259	-0.588	-0.588	0.000	0.000	0.000	0.000
307	A	349	GLN	0	-0.072	-0.021	22.117	-1.018	-1.018	0.000	0.000	0.000	0.000
308	A	350	LYS	1	0.957	0.967	19.417	-15.330	-15.330	0.000	0.000	0.000	0.000
309	A	351	CYS	0	-0.005	-0.002	24.819	-0.276	-0.276	0.000	0.000	0.000	0.000
310	A	352	SER	0	0.064	0.033	25.438	-0.323	-0.323	0.000	0.000	0.000	0.000
311	A	353	ALA	0	-0.007	0.000	25.840	0.003	0.003	0.000	0.000	0.000	0.000
312	A	354	ALA	0	0.028	0.014	27.265	-0.460	-0.460	0.000	0.000	0.000	0.000
313	A	355	SER	0	-0.021	-0.023	29.471	0.064	0.064	0.000	0.000	0.000	0.000
314	A	356	ARG	1	0.862	0.936	32.141	-8.754	-8.754	0.000	0.000	0.000	0.000
315	A	357	LEU	0	-0.006	0.001	33.601	0.203	0.203	0.000	0.000	0.000	0.000
316	A	358	TYR	0	0.045	0.028	35.891	-0.137	-0.137	0.000	0.000	0.000	0.000
317	A	359	LEU	0	0.001	-0.013	35.968	0.155	0.155	0.000	0.000	0.000	0.000
318	A	360	PRO	0	0.004	0.019	39.774	-0.155	-0.155	0.000	0.000	0.000	0.000
319	A	361	GLU	-1	-0.844	-0.947	42.373	6.845	6.845	0.000	0.000	0.000	0.000
320	A	362	SER	0	-0.136	-0.122	44.364	0.111	0.111	0.000	0.000	0.000	0.000
321	A	363	LYS	1	0.857	0.925	39.570	-7.541	-7.541	0.000	0.000	0.000	0.000
322	A	364	SER	0	-0.012	0.014	39.314	0.235	0.235	0.000	0.000	0.000	0.000
323	A	365	GLU	-1	-0.881	-0.932	38.771	8.092	8.092	0.000	0.000	0.000	0.000
324	A	366	GLU	-1	-0.922	-0.972	36.745	8.674	8.674	0.000	0.000	0.000	0.000
325	A	367	PHE	0	0.024	-0.008	32.310	0.346	0.346	0.000	0.000	0.000	0.000
326	A	368	LEU	0	-0.003	-0.012	33.897	0.412	0.412	0.000	0.000	0.000	0.000
327	A	369	SER	0	-0.019	0.007	34.235	0.275	0.275	0.000	0.000	0.000	0.000
328	A	370	ASP	-1	-0.863	-0.927	31.659	9.856	9.856	0.000	0.000	0.000	0.000
329	A	371	MET	0	-0.068	-0.046	29.418	0.419	0.419	0.000	0.000	0.000	0.000
330	A	372	PHE	0	0.007	-0.016	29.365	0.434	0.434	0.000	0.000	0.000	0.000
331	A	373	GLY	0	0.032	0.022	30.208	0.213	0.213	0.000	0.000	0.000	0.000
332	A	374	ILE	0	-0.023	-0.017	24.924	0.414	0.414	0.000	0.000	0.000	0.000
333	A	375	LEU	0	-0.044	-0.027	25.434	0.630	0.630	0.000	0.000	0.000	0.000
334	A	376	GLN	0	-0.025	-0.005	25.853	0.268	0.268	0.000	0.000	0.000	0.000
335	A	377	SER	0	-0.070	-0.037	25.094	0.125	0.125	0.000	0.000	0.000	0.000
336	A	378	GLN	0	-0.085	-0.016	21.150	0.952	0.952	0.000	0.000	0.000	0.000
337	A	392	GLY	0	0.042	0.011	12.797	0.027	0.027	0.000	0.000	0.000	0.000
338	A	393	GLY	0	-0.005	-0.011	14.541	-1.269	-1.269	0.000	0.000	0.000	0.000
339	A	394	ASN	0	-0.003	-0.014	16.737	-0.199	-0.199	0.000	0.000	0.000	0.000
340	A	395	LEU	0	0.033	0.029	18.743	-0.303	-0.303	0.000	0.000	0.000	0.000
341	A	396	ARG	1	0.968	0.971	22.139	-12.815	-12.815	0.000	0.000	0.000	0.000
342	A	397	GLY	0	-0.029	-0.014	23.444	-0.481	-0.481	0.000	0.000	0.000	0.000
343	A	398	PHE	0	-0.018	0.007	22.758	-0.362	-0.362	0.000	0.000	0.000	0.000
344	A	399	MET	0	-0.009	0.001	19.756	0.235	0.235	0.000	0.000	0.000	0.000
345	A	400	GLY	0	0.026	0.009	18.202	1.286	1.286	0.000	0.000	0.000	0.000
346	A	401	PRO	0	-0.062	0.003	19.012	-0.764	-0.764	0.000	0.000	0.000	0.000
347	A	402	VAL	0	0.004	-0.005	21.701	0.413	0.413	0.000	0.000	0.000	0.000
348	A	403	ILE	0	-0.013	-0.015	22.145	0.065	0.065	0.000	0.000	0.000	0.000
349	A	404	HIS	0	0.035	-0.001	24.332	0.043	0.043	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.801	-0.889	27.355	9.763	9.763	0.000	0.000	0.000	0.000
351	A	406	GLN	0	0.022	0.006	30.511	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	407	SER	0	-0.045	-0.024	28.387	-0.370	-0.370	0.000	0.000	0.000	0.000
353	A	408	PHE	0	0.019	0.008	28.517	-0.165	-0.165	0.000	0.000	0.000	0.000
354	A	409	ASP	-1	-0.789	-0.904	30.669	9.195	9.195	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.880	0.938	33.730	-9.538	-9.538	0.000	0.000	0.000	0.000
356	A	411	LEU	0	0.026	0.014	29.181	-0.214	-0.214	0.000	0.000	0.000	0.000
357	A	412	VAL	0	0.037	0.029	33.187	-0.149	-0.149	0.000	0.000	0.000	0.000
358	A	413	LYS	1	0.837	0.917	35.223	-7.963	-7.963	0.000	0.000	0.000	0.000
359	A	414	VAL	0	-0.008	0.016	35.500	-0.210	-0.210	0.000	0.000	0.000	0.000
360	A	415	ILE	0	0.012	0.029	32.452	-0.195	-0.195	0.000	0.000	0.000	0.000
361	A	416	GLU	-1	-0.817	-0.892	37.056	8.036	8.036	0.000	0.000	0.000	0.000
362	A	417	ASP	-1	-0.876	-0.933	40.080	7.434	7.434	0.000	0.000	0.000	0.000
363	A	418	ALA	0	-0.009	-0.007	39.484	-0.190	-0.190	0.000	0.000	0.000	0.000
364	A	419	LYS	1	0.828	0.909	38.044	-8.436	-8.436	0.000	0.000	0.000	0.000
365	A	420	LYS	1	0.892	0.946	42.901	-7.306	-7.306	0.000	0.000	0.000	0.000
366	A	421	ASP	-1	-0.792	-0.866	44.771	6.836	6.836	0.000	0.000	0.000	0.000
367	A	422	PRO	0	0.020	0.005	46.135	0.076	0.076	0.000	0.000	0.000	0.000
368	A	423	GLU	-1	-0.881	-0.937	47.149	6.596	6.596	0.000	0.000	0.000	0.000
369	A	424	LEU	0	-0.053	-0.020	41.333	0.159	0.159	0.000	0.000	0.000	0.000
370	A	425	GLU	-1	-0.940	-0.963	41.462	7.379	7.379	0.000	0.000	0.000	0.000
371	A	426	ILE	0	-0.065	-0.032	36.026	0.186	0.186	0.000	0.000	0.000	0.000
372	A	427	LEU	0	0.009	0.015	36.805	-0.058	-0.058	0.000	0.000	0.000	0.000
373	A	428	TYR	0	0.013	0.002	28.947	0.201	0.201	0.000	0.000	0.000	0.000
374	A	429	GLY	0	-0.006	0.006	31.663	0.111	0.111	0.000	0.000	0.000	0.000
375	A	430	GLY	0	0.022	-0.001	31.976	-0.286	-0.286	0.000	0.000	0.000	0.000
376	A	431	GLN	0	-0.012	-0.002	30.062	-0.272	-0.272	0.000	0.000	0.000	0.000
377	A	432	TYR	0	-0.039	-0.069	29.672	0.361	0.361	0.000	0.000	0.000	0.000
378	A	433	ASP	-1	-0.842	-0.892	28.363	10.516	10.516	0.000	0.000	0.000	0.000
379	A	434	LYS	1	0.809	0.892	28.246	-9.178	-9.178	0.000	0.000	0.000	0.000
380	A	435	SER	0	-0.068	-0.037	29.573	0.094	0.094	0.000	0.000	0.000	0.000
381	A	436	GLN	0	-0.027	0.002	21.689	-0.338	-0.338	0.000	0.000	0.000	0.000
382	A	437	GLY	0	0.024	-0.009	23.686	0.369	0.369	0.000	0.000	0.000	0.000
383	A	438	TRP	0	-0.020	-0.003	24.545	-0.653	-0.653	0.000	0.000	0.000	0.000
384	A	439	PHE	0	-0.003	0.010	20.599	0.412	0.412	0.000	0.000	0.000	0.000
385	A	440	VAL	0	0.042	0.021	25.790	-0.528	-0.528	0.000	0.000	0.000	0.000
386	A	441	GLY	0	-0.006	-0.004	26.123	0.517	0.517	0.000	0.000	0.000	0.000
387	A	442	PRO	0	0.013	-0.002	25.076	-0.263	-0.263	0.000	0.000	0.000	0.000
388	A	443	THR	0	-0.026	-0.007	27.790	-0.354	-0.354	0.000	0.000	0.000	0.000
389	A	444	VAL	0	-0.009	0.002	31.524	0.130	0.130	0.000	0.000	0.000	0.000
390	A	445	ILE	0	-0.004	-0.005	33.913	-0.196	-0.196	0.000	0.000	0.000	0.000
391	A	446	LYS	1	0.983	1.000	37.437	-7.388	-7.388	0.000	0.000	0.000	0.000
392	A	447	ALA	0	0.019	0.000	40.297	-0.122	-0.122	0.000	0.000	0.000	0.000
393	A	448	LYS	1	0.852	0.916	42.855	-6.999	-6.999	0.000	0.000	0.000	0.000
394	A	449	ARG	1	0.853	0.927	45.747	-6.833	-6.833	0.000	0.000	0.000	0.000
395	A	450	PRO	0	0.017	0.007	44.253	0.166	0.166	0.000	0.000	0.000	0.000
396	A	451	ASP	-1	-0.858	-0.935	44.024	6.870	6.870	0.000	0.000	0.000	0.000
397	A	452	HIS	0	-0.035	-0.008	43.459	0.079	0.079	0.000	0.000	0.000	0.000
398	A	453	PRO	0	0.056	0.020	43.233	0.179	0.179	0.000	0.000	0.000	0.000
399	A	454	TYR	0	-0.038	-0.057	38.475	0.157	0.157	0.000	0.000	0.000	0.000
400	A	455	MET	0	-0.037	-0.007	38.376	0.373	0.373	0.000	0.000	0.000	0.000
401	A	456	SER	0	-0.017	-0.019	39.394	0.082	0.082	0.000	0.000	0.000	0.000
402	A	457	THR	0	-0.035	-0.009	37.756	0.054	0.054	0.000	0.000	0.000	0.000
403	A	458	GLU	-1	-0.872	-0.930	33.662	9.577	9.577	0.000	0.000	0.000	0.000
404	A	459	PHE	0	0.022	-0.006	32.729	-0.094	-0.094	0.000	0.000	0.000	0.000
405	A	460	PHE	0	-0.076	-0.035	29.080	0.102	0.102	0.000	0.000	0.000	0.000
406	A	461	GLY	0	0.069	0.024	27.411	0.190	0.190	0.000	0.000	0.000	0.000
407	A	462	PRO	0	-0.039	0.012	25.670	-0.106	-0.106	0.000	0.000	0.000	0.000
408	A	463	ILE	0	0.001	-0.020	27.617	-0.172	-0.172	0.000	0.000	0.000	0.000
409	A	464	LEU	0	-0.031	-0.007	31.029	0.003	0.003	0.000	0.000	0.000	0.000
410	A	465	THR	0	-0.040	-0.019	32.715	-0.112	-0.112	0.000	0.000	0.000	0.000
411	A	466	VAL	0	0.001	-0.001	36.425	0.096	0.096	0.000	0.000	0.000	0.000
412	A	467	TYR	0	0.013	0.000	38.051	-0.189	-0.189	0.000	0.000	0.000	0.000
413	A	468	GLU	-1	-0.887	-0.968	41.149	7.879	7.879	0.000	0.000	0.000	0.000
414	A	469	TYR	0	-0.020	-0.038	41.377	-0.167	-0.167	0.000	0.000	0.000	0.000
415	A	470	PRO	0	0.117	0.060	45.675	0.123	0.123	0.000	0.000	0.000	0.000
416	A	471	ASP	-1	-0.788	-0.851	45.867	7.175	7.175	0.000	0.000	0.000	0.000
417	A	472	THR	0	-0.055	-0.045	47.444	0.049	0.049	0.000	0.000	0.000	0.000
418	A	473	GLU	-1	-0.939	-0.953	49.157	6.270	6.270	0.000	0.000	0.000	0.000
419	A	474	PHE	0	-0.010	-0.013	41.565	0.132	0.132	0.000	0.000	0.000	0.000
420	A	475	ASN	0	0.019	-0.011	46.054	0.232	0.232	0.000	0.000	0.000	0.000
421	A	476	GLU	-1	-0.802	-0.903	48.239	6.391	6.391	0.000	0.000	0.000	0.000
422	A	477	ILE	0	-0.039	-0.014	43.587	0.055	0.055	0.000	0.000	0.000	0.000
423	A	478	CYS	0	-0.070	-0.029	43.825	0.203	0.203	0.000	0.000	0.000	0.000
424	A	479	ASP	-1	-0.804	-0.912	44.878	6.697	6.697	0.000	0.000	0.000	0.000
425	A	480	ILE	0	-0.025	-0.009	45.360	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	481	ILE	0	-0.091	-0.049	40.103	0.077	0.077	0.000	0.000	0.000	0.000
427	A	482	ASP	-1	-0.876	-0.932	43.498	7.081	7.081	0.000	0.000	0.000	0.000
428	A	483	ASN	0	-0.104	-0.046	45.159	-0.164	-0.164	0.000	0.000	0.000	0.000
429	A	484	THR	0	-0.088	-0.038	44.300	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	485	SER	0	0.034	0.015	43.534	0.068	0.068	0.000	0.000	0.000	0.000
431	A	486	GLN	0	0.055	0.068	42.105	0.329	0.329	0.000	0.000	0.000	0.000
432	A	487	TYR	0	-0.116	-0.080	37.258	0.070	0.070	0.000	0.000	0.000	0.000
433	A	488	ALA	0	0.002	-0.012	35.296	0.214	0.214	0.000	0.000	0.000	0.000
434	A	489	LEU	0	-0.003	0.019	29.465	-0.045	-0.045	0.000	0.000	0.000	0.000
435	A	490	THR	0	-0.071	-0.051	29.234	-0.059	-0.059	0.000	0.000	0.000	0.000
436	A	491	GLY	0	0.069	0.026	32.537	-0.161	-0.161	0.000	0.000	0.000	0.000
437	A	492	ALA	0	-0.051	-0.009	31.451	0.138	0.138	0.000	0.000	0.000	0.000
438	A	493	ILE	0	0.024	0.023	33.592	-0.219	-0.219	0.000	0.000	0.000	0.000
439	A	494	PHE	0	0.001	-0.001	29.823	0.247	0.247	0.000	0.000	0.000	0.000
440	A	495	ALA	0	0.009	-0.012	35.267	-0.278	-0.278	0.000	0.000	0.000	0.000
441	A	496	LYS	1	0.967	0.989	37.251	-7.556	-7.556	0.000	0.000	0.000	0.000
442	A	497	ASP	-1	-0.903	-0.957	39.332	7.137	7.137	0.000	0.000	0.000	0.000
443	A	498	ARG	1	0.990	0.980	37.378	-8.318	-8.318	0.000	0.000	0.000	0.000
444	A	499	LYS	1	0.860	0.934	43.132	-6.865	-6.865	0.000	0.000	0.000	0.000
445	A	500	ALA	0	0.019	0.006	43.144	-0.040	-0.040	0.000	0.000	0.000	0.000
446	A	501	ILE	0	-0.030	-0.023	38.518	0.049	0.049	0.000	0.000	0.000	0.000
447	A	502	GLU	-1	-0.869	-0.912	41.415	7.019	7.019	0.000	0.000	0.000	0.000
448	A	503	TYR	0	-0.075	-0.035	43.822	-0.094	-0.094	0.000	0.000	0.000	0.000
449	A	504	ALA	0	0.035	0.010	41.118	-0.033	-0.033	0.000	0.000	0.000	0.000
450	A	505	ASP	-1	-0.965	-0.987	39.502	8.404	8.404	0.000	0.000	0.000	0.000
451	A	506	GLU	-1	-1.010	-0.999	41.204	6.943	6.943	0.000	0.000	0.000	0.000
452	A	507	LYS	1	0.970	0.980	44.461	-6.640	-6.640	0.000	0.000	0.000	0.000
453	A	508	LEU	0	-0.025	-0.012	39.783	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	509	LYS	1	0.927	0.981	40.723	-7.129	-7.129	0.000	0.000	0.000	0.000
455	A	510	PHE	0	-0.059	-0.037	41.115	0.077	0.077	0.000	0.000	0.000	0.000
456	A	511	SER	0	-0.016	-0.023	40.406	-0.020	-0.020	0.000	0.000	0.000	0.000
457	A	512	ALA	0	-0.035	-0.024	35.224	0.202	0.202	0.000	0.000	0.000	0.000
458	A	513	GLY	0	-0.023	0.016	35.166	-0.138	-0.138	0.000	0.000	0.000	0.000
459	A	514	ASN	0	-0.083	-0.037	30.954	0.121	0.121	0.000	0.000	0.000	0.000
460	A	515	PHE	0	0.059	0.030	32.999	0.077	0.077	0.000	0.000	0.000	0.000
461	A	516	TYR	0	-0.010	-0.010	27.402	0.131	0.131	0.000	0.000	0.000	0.000
462	A	517	ILE	0	0.026	0.002	32.341	-0.247	-0.247	0.000	0.000	0.000	0.000
463	A	518	ASN	0	-0.077	-0.050	31.817	0.140	0.140	0.000	0.000	0.000	0.000
464	A	519	ASP	-1	-0.845	-0.919	26.121	12.938	12.938	0.000	0.000	0.000	0.000
465	A	520	LYS	1	0.891	0.958	21.235	-14.921	-14.921	0.000	0.000	0.000	0.000
466	A	521	CYS	0	-0.013	0.006	27.387	0.136	0.136	0.000	0.000	0.000	0.000
467	A	522	THR	0	-0.066	-0.028	23.636	0.240	0.240	0.000	0.000	0.000	0.000
468	A	523	GLY	0	-0.003	0.005	22.014	0.662	0.662	0.000	0.000	0.000	0.000
469	A	547	ASN	0	0.067	0.023	32.031	0.321	0.321	0.000	0.000	0.000	0.000
470	A	548	ILE	0	0.063	0.034	29.246	-0.380	-0.380	0.000	0.000	0.000	0.000
471	A	549	LEU	0	0.040	0.013	29.031	-0.161	-0.161	0.000	0.000	0.000	0.000
472	A	550	SER	0	-0.039	-0.025	32.827	-0.272	-0.272	0.000	0.000	0.000	0.000
473	A	551	ARG	1	0.925	0.968	35.309	-8.860	-8.860	0.000	0.000	0.000	0.000
474	A	552	PHE	0	0.016	0.014	32.061	-0.208	-0.208	0.000	0.000	0.000	0.000
475	A	553	VAL	0	0.039	0.049	36.248	-0.034	-0.034	0.000	0.000	0.000	0.000
476	A	554	SER	0	-0.046	-0.019	38.818	-0.199	-0.199	0.000	0.000	0.000	0.000
477	A	555	ILE	0	0.032	0.034	42.443	0.023	0.023	0.000	0.000	0.000	0.000
478	A	556	ARG	1	0.912	0.968	44.340	-6.771	-6.771	0.000	0.000	0.000	0.000
479	A	557	ASN	0	0.013	-0.008	47.122	0.163	0.163	0.000	0.000	0.000	0.000
480	A	558	THR	0	-0.043	-0.023	49.636	-0.085	-0.085	0.000	0.000	0.000	0.000
481	A	559	LYS	1	0.893	0.932	51.873	-5.719	-5.719	0.000	0.000	0.000	0.000
482	A	560	GLU	-1	-0.939	-0.954	54.943	5.587	5.587	0.000	0.000	0.000	0.000
483	A	561	ASN	0	-0.031	-0.045	57.457	0.010	0.010	0.000	0.000	0.000	0.000
484	A	562	PHE	0	0.025	0.013	57.532	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	563	TYR	0	-0.028	0.007	63.180	-0.076	-0.076	0.000	0.000	0.000	0.000
486	A	564	GLU	-1	-0.917	-0.950	66.506	4.759	4.759	0.000	0.000	0.000	0.000
487	A	565	LEU	0	-0.038	-0.022	68.778	-0.078	-0.078	0.000	0.000	0.000	0.000

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