FMO DATABASE

FMODB ID: L7Z89

Calculation Name: 5WZJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WZJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9C552

Base Structure: X-ray

Registration Date: 2023-09-26

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	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10284073.696307
FMO2-HF: Nuclear repulsion	10069733.143921
FMO2-HF: Total energy	-214340.552386
FMO2-MP2: Total energy	-214952.795608

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:88:ILE)

Summations of interaction energy for fragment #1(A:88:ILE)

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.
-14.992	-6.142	7.217	-5.24	-10.829	-0.038

Interaction energy analysis for fragmet #1(A:88:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.023

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	90	PRO	0	0.024	-0.028	2.848	-2.986	-0.476	0.387	-1.326	-1.571	-0.002
4	A	91	GLU	-1	-0.893	-0.936	5.131	0.113	0.228	-0.001	-0.004	-0.110	0.000
5	A	92	THR	0	-0.014	0.005	2.426	-0.819	-0.084	0.804	-0.294	-1.245	0.001
6	A	93	SER	0	-0.001	-0.001	2.359	-1.019	-0.106	0.407	-0.412	-0.909	-0.001
7	A	94	LYS	1	0.885	0.950	4.480	0.348	0.427	0.000	-0.017	-0.063	0.000
8	A	95	TYR	0	0.036	0.013	7.315	0.034	0.034	0.000	0.000	0.000	0.000
9	A	96	PHE	0	0.062	0.015	5.237	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	97	SER	0	-0.040	-0.019	8.149	0.041	0.041	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.942	-0.981	9.809	-0.229	-0.229	0.000	0.000	0.000	0.000
12	A	99	ILE	0	-0.021	0.005	11.773	0.039	0.039	0.000	0.000	0.000	0.000
13	A	100	ALA	0	-0.006	-0.005	11.924	0.023	0.023	0.000	0.000	0.000	0.000
14	A	101	ASN	0	-0.014	-0.010	13.697	0.062	0.062	0.000	0.000	0.000	0.000
15	A	102	LEU	0	0.014	0.003	15.893	0.030	0.030	0.000	0.000	0.000	0.000
16	A	103	PHE	0	-0.059	-0.044	15.757	0.022	0.022	0.000	0.000	0.000	0.000
17	A	104	ASP	-1	-0.947	-0.960	17.021	-0.332	-0.332	0.000	0.000	0.000	0.000
18	A	105	SER	0	-0.089	-0.030	19.727	0.021	0.021	0.000	0.000	0.000	0.000
19	A	106	ASN	0	-0.057	-0.037	22.086	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	107	GLU	-1	-0.987	-0.995	22.891	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	108	VAL	0	0.015	0.022	21.210	0.011	0.011	0.000	0.000	0.000	0.000
22	A	109	GLU	-1	-0.932	-0.949	24.582	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	110	LEU	0	-0.007	-0.020	24.414	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	111	GLU	-1	-0.896	-0.960	24.548	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	112	GLU	-1	-0.939	-0.984	22.634	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	113	ARG	1	0.952	0.976	18.655	0.196	0.196	0.000	0.000	0.000	0.000
27	A	114	SER	0	0.002	0.012	19.621	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	115	VAL	0	0.050	0.024	20.048	0.004	0.004	0.000	0.000	0.000	0.000
29	A	116	ILE	0	-0.025	-0.007	16.293	0.008	0.008	0.000	0.000	0.000	0.000
30	A	117	CYS	0	-0.082	-0.027	15.462	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	118	GLY	0	0.004	-0.002	15.038	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	119	ASN	0	0.038	0.007	15.965	0.026	0.026	0.000	0.000	0.000	0.000
33	A	120	ALA	0	-0.043	-0.008	11.518	0.031	0.031	0.000	0.000	0.000	0.000
34	A	121	LEU	0	-0.006	-0.006	11.037	0.007	0.007	0.000	0.000	0.000	0.000
35	A	122	GLU	-1	-0.950	-0.947	11.791	0.123	0.123	0.000	0.000	0.000	0.000
36	A	123	GLU	-1	-0.920	-0.953	8.963	0.340	0.340	0.000	0.000	0.000	0.000
37	A	124	THR	0	-0.112	-0.094	7.372	0.093	0.093	0.000	0.000	0.000	0.000
38	A	125	ARG	1	0.823	0.905	8.706	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	126	GLY	0	-0.043	-0.018	9.938	0.126	0.126	0.000	0.000	0.000	0.000
40	A	127	ARG	1	0.851	0.933	4.355	-1.364	-1.119	-0.001	-0.019	-0.225	0.000
41	A	128	GLU	-1	-0.764	-0.883	5.703	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	129	TYR	0	-0.037	-0.010	6.844	-0.266	-0.266	0.000	0.000	0.000	0.000
43	A	130	GLU	-1	-0.858	-0.936	2.876	-0.619	0.191	0.263	-0.270	-0.803	0.000
44	A	131	ILE	0	-0.004	0.002	2.430	-3.981	-2.565	2.566	-1.481	-2.501	-0.020
45	A	132	ALA	0	-0.012	-0.013	3.418	0.093	-0.089	0.005	0.293	-0.116	0.000
46	A	133	THR	0	-0.059	-0.047	5.374	0.020	0.020	0.000	0.000	0.000	0.000
47	A	134	ASP	-1	-0.809	-0.880	2.456	-6.645	-4.938	1.343	-1.334	-1.716	-0.015
48	A	135	TYR	0	-0.091	-0.057	4.407	0.619	0.704	-0.001	-0.015	-0.069	0.000
49	A	136	ILE	0	-0.034	-0.014	5.928	0.358	0.358	0.000	0.000	0.000	0.000
50	A	137	ILE	0	0.000	-0.017	2.419	-0.414	0.003	1.445	-0.361	-1.501	-0.001
51	A	138	SER	0	-0.011	0.007	6.213	0.377	0.377	0.000	0.000	0.000	0.000
52	A	139	HIS	0	0.026	0.007	8.049	0.233	0.233	0.000	0.000	0.000	0.000
53	A	140	VAL	0	0.008	0.005	8.537	0.108	0.108	0.000	0.000	0.000	0.000
54	A	141	LEU	0	0.004	0.006	7.682	0.114	0.114	0.000	0.000	0.000	0.000
55	A	142	GLN	0	-0.027	-0.025	10.080	0.048	0.048	0.000	0.000	0.000	0.000
56	A	143	THR	0	-0.016	0.001	13.225	0.069	0.069	0.000	0.000	0.000	0.000
57	A	144	LEU	0	-0.028	-0.020	10.359	0.047	0.047	0.000	0.000	0.000	0.000
58	A	145	LEU	0	-0.018	-0.017	12.641	0.048	0.048	0.000	0.000	0.000	0.000
59	A	146	GLU	-1	-0.905	-0.927	15.691	-0.236	-0.236	0.000	0.000	0.000	0.000
60	A	147	GLY	0	-0.036	-0.008	17.644	0.015	0.015	0.000	0.000	0.000	0.000
61	A	148	CYS	0	-0.048	-0.008	17.311	0.015	0.015	0.000	0.000	0.000	0.000
62	A	149	GLU	-1	-0.867	-0.929	19.385	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	150	LEU	0	0.003	-0.008	21.190	0.000	0.000	0.000	0.000	0.000	0.000
64	A	151	ASP	-1	-0.861	-0.926	22.315	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	152	GLN	0	0.016	0.006	17.875	0.002	0.002	0.000	0.000	0.000	0.000
66	A	153	LEU	0	0.036	0.023	17.434	0.001	0.001	0.000	0.000	0.000	0.000
67	A	154	CYS	0	-0.047	-0.022	18.090	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	155	SER	0	-0.062	-0.043	18.437	0.019	0.019	0.000	0.000	0.000	0.000
69	A	156	PHE	0	0.018	0.020	10.265	0.025	0.025	0.000	0.000	0.000	0.000
70	A	157	ILE	0	-0.014	-0.007	14.842	0.005	0.005	0.000	0.000	0.000	0.000
71	A	158	ARG	1	0.949	0.976	16.977	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	159	ASN	0	-0.094	-0.055	14.478	0.006	0.006	0.000	0.000	0.000	0.000
73	A	160	SER	0	0.017	0.013	12.211	0.025	0.025	0.000	0.000	0.000	0.000
74	A	161	ALA	0	0.033	0.023	13.721	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	162	SER	0	-0.051	-0.035	15.684	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	163	VAL	0	0.025	0.010	10.623	0.008	0.008	0.000	0.000	0.000	0.000
77	A	164	PHE	0	0.042	0.031	12.944	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	165	PRO	0	0.028	0.003	14.772	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	166	ALA	0	0.016	0.007	12.331	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	167	ILE	0	0.004	0.007	9.294	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	168	ALA	0	-0.009	-0.013	11.597	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	169	MET	0	-0.059	-0.025	14.698	0.004	0.004	0.000	0.000	0.000	0.000
83	A	170	ASP	-1	-0.781	-0.869	9.855	-0.770	-0.770	0.000	0.000	0.000	0.000
84	A	171	ARG	1	0.927	0.954	10.278	0.788	0.788	0.000	0.000	0.000	0.000
85	A	172	SER	0	-0.029	-0.024	9.086	0.077	0.077	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.038	0.008	9.836	0.038	0.038	0.000	0.000	0.000	0.000
87	A	174	SER	0	-0.048	-0.024	10.446	0.080	0.080	0.000	0.000	0.000	0.000
88	A	175	HIS	0	0.002	-0.003	13.511	0.069	0.069	0.000	0.000	0.000	0.000
89	A	176	VAL	0	0.017	0.025	9.108	0.036	0.036	0.000	0.000	0.000	0.000
90	A	177	ALA	0	-0.013	-0.005	12.552	0.060	0.060	0.000	0.000	0.000	0.000
91	A	178	GLU	-1	-0.878	-0.943	14.875	-0.187	-0.187	0.000	0.000	0.000	0.000
92	A	179	SER	0	-0.023	-0.027	15.037	0.015	0.015	0.000	0.000	0.000	0.000
93	A	180	ALA	0	0.016	0.016	15.495	0.027	0.027	0.000	0.000	0.000	0.000
94	A	181	LEU	0	-0.039	-0.020	17.320	0.028	0.028	0.000	0.000	0.000	0.000
95	A	182	LYS	1	0.932	0.954	20.248	0.242	0.242	0.000	0.000	0.000	0.000
96	A	183	SER	0	0.038	0.010	19.500	0.020	0.020	0.000	0.000	0.000	0.000
97	A	184	LEU	0	0.019	0.013	21.370	0.016	0.016	0.000	0.000	0.000	0.000
98	A	185	ALA	0	-0.043	-0.023	23.267	0.012	0.012	0.000	0.000	0.000	0.000
99	A	186	THR	0	-0.096	-0.047	24.207	0.008	0.008	0.000	0.000	0.000	0.000
100	A	187	HIS	0	0.026	0.007	23.617	0.012	0.012	0.000	0.000	0.000	0.000
101	A	188	LEU	0	-0.019	-0.005	28.189	0.009	0.009	0.000	0.000	0.000	0.000
102	A	189	GLU	-1	-0.975	-0.991	30.439	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	190	ASN	0	0.001	0.008	30.510	0.007	0.007	0.000	0.000	0.000	0.000
104	A	191	PRO	0	-0.019	-0.026	32.816	0.002	0.002	0.000	0.000	0.000	0.000
105	A	192	ASP	-1	-0.909	-0.951	33.407	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	193	ALA	0	-0.041	-0.012	28.766	0.004	0.004	0.000	0.000	0.000	0.000
107	A	194	TYR	0	-0.051	-0.012	29.504	0.000	0.000	0.000	0.000	0.000	0.000
108	A	195	SER	0	0.045	-0.007	30.419	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	196	VAL	0	0.044	0.029	25.620	0.003	0.003	0.000	0.000	0.000	0.000
110	A	197	ILE	0	0.023	0.009	25.607	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	198	GLU	-1	-0.980	-0.990	25.888	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	199	GLU	-1	-0.946	-0.969	25.007	0.025	0.025	0.000	0.000	0.000	0.000
113	A	200	ALA	0	0.013	0.006	21.612	0.004	0.004	0.000	0.000	0.000	0.000
114	A	201	LEU	0	0.007	-0.006	22.305	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	202	HIS	0	0.003	-0.003	24.294	0.003	0.003	0.000	0.000	0.000	0.000
116	A	203	SER	0	-0.076	-0.039	21.136	0.003	0.003	0.000	0.000	0.000	0.000
117	A	204	ILE	0	0.025	0.011	18.799	0.004	0.004	0.000	0.000	0.000	0.000
118	A	205	CYS	0	-0.019	-0.018	21.083	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	206	LYS	1	0.937	0.983	24.136	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	207	VAL	0	-0.020	-0.009	18.551	0.006	0.006	0.000	0.000	0.000	0.000
121	A	208	ILE	0	0.005	-0.001	20.447	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	209	VAL	0	-0.064	-0.036	22.601	0.000	0.000	0.000	0.000	0.000	0.000
123	A	210	ASP	-1	-0.999	-0.989	23.763	0.043	0.043	0.000	0.000	0.000	0.000
124	A	211	ASN	0	-0.028	-0.009	21.573	0.007	0.007	0.000	0.000	0.000	0.000
125	A	212	PRO	0	0.010	0.018	22.943	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	213	LEU	0	0.022	-0.004	24.517	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	214	ASP	-1	-0.867	-0.941	21.876	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	215	MET	0	-0.015	-0.016	18.907	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	216	MET	0	-0.085	-0.035	21.461	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	217	CYS	0	0.004	0.011	24.688	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	218	ASN	0	0.019	0.039	17.967	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	219	CYS	0	-0.022	-0.019	19.290	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	220	TYR	0	-0.020	-0.010	16.642	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	221	GLY	0	0.085	0.030	18.595	0.005	0.005	0.000	0.000	0.000	0.000
135	A	222	SER	0	0.004	0.001	19.340	0.013	0.013	0.000	0.000	0.000	0.000
136	A	223	HIS	0	-0.081	-0.044	20.219	0.023	0.023	0.000	0.000	0.000	0.000
137	A	224	VAL	0	0.042	0.029	16.855	0.012	0.012	0.000	0.000	0.000	0.000
138	A	225	LEU	0	0.016	0.010	20.194	0.016	0.016	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.848	0.914	23.262	0.154	0.154	0.000	0.000	0.000	0.000
140	A	227	ARG	1	0.807	0.893	20.868	0.183	0.183	0.000	0.000	0.000	0.000
141	A	228	LEU	0	0.013	0.008	22.115	0.009	0.009	0.000	0.000	0.000	0.000
142	A	229	LEU	0	-0.004	-0.014	24.161	0.012	0.012	0.000	0.000	0.000	0.000
143	A	230	CYS	0	-0.038	-0.028	27.331	0.008	0.008	0.000	0.000	0.000	0.000
144	A	231	LEU	0	0.048	0.035	23.831	0.006	0.006	0.000	0.000	0.000	0.000
145	A	232	CYS	0	-0.026	-0.006	26.829	0.010	0.010	0.000	0.000	0.000	0.000
146	A	233	LYS	1	0.890	0.958	29.303	0.056	0.056	0.000	0.000	0.000	0.000
147	A	234	GLY	0	0.043	0.022	30.690	0.004	0.004	0.000	0.000	0.000	0.000
148	A	235	VAL	0	-0.125	-0.051	30.180	0.001	0.001	0.000	0.000	0.000	0.000
149	A	236	SER	0	0.066	0.024	27.956	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	237	LEU	0	-0.046	-0.021	27.966	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	238	ASP	-1	-0.792	-0.884	25.714	-0.148	-0.148	0.000	0.000	0.000	0.000
152	A	239	SER	0	-0.003	-0.009	29.117	0.004	0.004	0.000	0.000	0.000	0.000
153	A	240	PRO	0	0.060	-0.003	31.055	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	241	GLU	-1	-0.898	-0.914	32.080	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	242	LEU	0	0.014	0.000	31.263	0.003	0.003	0.000	0.000	0.000	0.000
156	A	243	TYR	0	0.037	0.055	24.962	0.001	0.001	0.000	0.000	0.000	0.000
157	A	244	GLY	0	0.040	0.042	28.721	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	245	ALA	0	-0.043	-0.018	31.484	0.001	0.001	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.975	0.971	33.235	0.088	0.088	0.000	0.000	0.000	0.000
160	A	247	SER	0	0.051	0.009	35.973	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	248	SER	0	0.011	0.000	38.475	0.003	0.003	0.000	0.000	0.000	0.000
162	A	249	LYS	1	0.906	0.953	38.927	0.073	0.073	0.000	0.000	0.000	0.000
163	A	250	ALA	0	0.042	0.024	39.720	0.004	0.004	0.000	0.000	0.000	0.000
164	A	251	LEU	0	0.003	0.010	41.793	0.003	0.003	0.000	0.000	0.000	0.000
165	A	252	ALA	0	-0.002	-0.009	44.419	0.003	0.003	0.000	0.000	0.000	0.000
166	A	253	LYS	1	0.890	0.951	41.239	0.062	0.062	0.000	0.000	0.000	0.000
167	A	254	ARG	1	0.800	0.907	42.306	0.062	0.062	0.000	0.000	0.000	0.000
168	A	255	LEU	0	-0.009	-0.009	46.984	0.002	0.002	0.000	0.000	0.000	0.000
169	A	256	ASN	0	-0.005	0.010	49.454	0.002	0.002	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.090	-0.058	49.070	0.002	0.002	0.000	0.000	0.000	0.000
171	A	270	PRO	0	-0.039	-0.049	37.774	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	271	HIS	0	0.071	0.066	32.854	0.002	0.002	0.000	0.000	0.000	0.000
173	A	272	GLN	0	-0.037	-0.013	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	273	GLY	0	0.041	0.021	32.659	0.000	0.000	0.000	0.000	0.000	0.000
175	A	274	PHE	0	-0.012	-0.021	29.397	0.004	0.004	0.000	0.000	0.000	0.000
176	A	275	PRO	0	-0.004	-0.002	32.641	0.000	0.000	0.000	0.000	0.000	0.000
177	A	276	GLY	0	0.035	0.014	34.866	0.000	0.000	0.000	0.000	0.000	0.000
178	A	277	MET	0	0.022	0.021	28.031	0.004	0.004	0.000	0.000	0.000	0.000
179	A	278	LEU	0	-0.001	0.002	30.368	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	279	THR	0	-0.021	-0.025	31.640	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	280	TYR	0	-0.017	-0.009	27.516	0.002	0.002	0.000	0.000	0.000	0.000
182	A	281	LEU	0	0.048	0.013	25.681	0.001	0.001	0.000	0.000	0.000	0.000
183	A	282	LEU	0	-0.003	-0.009	29.155	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	283	SER	0	-0.017	-0.028	31.475	0.001	0.001	0.000	0.000	0.000	0.000
185	A	284	GLY	0	0.003	0.002	29.648	0.003	0.003	0.000	0.000	0.000	0.000
186	A	285	LEU	0	-0.046	-0.033	26.191	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	286	LEU	0	-0.022	-0.015	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	287	SER	0	-0.037	0.004	32.335	0.002	0.002	0.000	0.000	0.000	0.000
189	A	288	CYS	0	-0.006	0.014	31.860	0.002	0.002	0.000	0.000	0.000	0.000
190	A	289	SER	0	-0.004	0.005	33.823	0.000	0.000	0.000	0.000	0.000	0.000
191	A	290	ARG	1	0.951	0.944	36.480	0.013	0.013	0.000	0.000	0.000	0.000
192	A	291	GLU	-1	-0.909	-0.959	37.592	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	292	ASP	-1	-0.814	-0.917	32.631	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	293	MET	0	-0.019	0.000	33.830	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	294	LYS	1	0.850	0.933	35.531	0.021	0.021	0.000	0.000	0.000	0.000
196	A	295	TYR	0	-0.012	-0.015	33.219	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	296	LEU	0	0.040	0.015	29.543	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	297	GLN	0	-0.096	-0.044	32.502	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	298	VAL	0	-0.010	-0.007	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	299	ASP	-1	-0.799	-0.883	28.039	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	300	GLN	0	-0.016	-0.019	27.587	0.006	0.006	0.000	0.000	0.000	0.000
202	A	301	TYR	0	-0.047	-0.023	24.719	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	302	SER	0	0.118	0.045	27.113	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	303	SER	0	-0.041	-0.015	28.689	0.004	0.004	0.000	0.000	0.000	0.000
205	A	304	LEU	0	-0.043	-0.030	27.656	0.002	0.002	0.000	0.000	0.000	0.000
206	A	305	VAL	0	-0.017	0.008	25.815	0.001	0.001	0.000	0.000	0.000	0.000
207	A	306	LEU	0	0.025	0.003	28.623	0.005	0.005	0.000	0.000	0.000	0.000
208	A	307	GLN	0	-0.051	-0.031	32.161	0.003	0.003	0.000	0.000	0.000	0.000
209	A	308	THR	0	-0.034	-0.043	28.829	0.001	0.001	0.000	0.000	0.000	0.000
210	A	309	ALA	0	0.022	0.012	31.334	0.003	0.003	0.000	0.000	0.000	0.000
211	A	310	LEU	0	-0.002	-0.006	32.681	0.005	0.005	0.000	0.000	0.000	0.000
212	A	311	ARG	1	0.920	0.969	34.052	0.082	0.082	0.000	0.000	0.000	0.000
213	A	312	LEU	0	-0.035	-0.009	30.496	0.003	0.003	0.000	0.000	0.000	0.000
214	A	313	MET	0	-0.018	-0.001	34.942	0.004	0.004	0.000	0.000	0.000	0.000
215	A	314	LEU	0	0.024	0.015	38.049	0.004	0.004	0.000	0.000	0.000	0.000
216	A	315	LYS	1	0.896	0.931	40.813	0.039	0.039	0.000	0.000	0.000	0.000
217	A	316	GLN	0	-0.026	0.007	39.509	0.004	0.004	0.000	0.000	0.000	0.000
218	A	317	ASP	-1	-0.843	-0.933	42.606	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	318	GLU	-1	-0.899	-0.960	43.171	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	319	GLN	0	0.061	0.043	37.860	0.001	0.001	0.000	0.000	0.000	0.000
221	A	320	LEU	0	-0.047	-0.020	39.900	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	321	LEU	0	-0.054	-0.042	41.946	0.000	0.000	0.000	0.000	0.000	0.000
223	A	322	GLU	-1	-0.905	-0.932	40.957	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	323	ILE	0	-0.039	-0.030	36.877	0.000	0.000	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.007	-0.003	39.238	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	325	PRO	0	0.002	-0.013	41.128	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	326	LEU	0	-0.004	0.016	37.661	0.001	0.001	0.000	0.000	0.000	0.000
228	A	327	ILE	0	0.032	0.015	36.037	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	328	LEU	0	-0.019	-0.017	38.384	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	329	ARG	1	0.788	0.901	39.229	0.028	0.028	0.000	0.000	0.000	0.000
231	A	330	CYS	0	-0.032	-0.011	42.172	0.001	0.001	0.000	0.000	0.000	0.000
232	A	331	ASN	0	0.023	0.027	43.024	0.000	0.000	0.000	0.000	0.000	0.000
233	A	339	GLY	0	0.000	-0.018	52.115	0.000	0.000	0.000	0.000	0.000	0.000
234	A	340	PHE	0	0.010	0.011	45.944	0.000	0.000	0.000	0.000	0.000	0.000
235	A	341	HIS	0	-0.002	-0.011	50.275	0.000	0.000	0.000	0.000	0.000	0.000
236	A	342	ILE	0	-0.004	-0.001	48.186	0.000	0.000	0.000	0.000	0.000	0.000
237	A	343	GLU	-1	-0.962	-0.975	50.498	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	344	THR	0	0.027	-0.007	51.237	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	345	ASN	0	0.005	-0.001	50.276	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	346	VAL	0	0.052	0.027	45.637	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	347	ALA	0	0.036	0.013	47.259	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	348	LYS	1	0.878	0.950	48.923	0.022	0.022	0.000	0.000	0.000	0.000
243	A	349	GLU	-1	-0.849	-0.915	44.614	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	350	ILE	0	-0.002	0.000	43.918	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	351	LEU	0	-0.015	-0.012	44.957	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	352	GLU	-1	-0.925	-0.977	46.202	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	353	SER	0	-0.007	0.005	40.919	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	354	MET	0	-0.034	-0.002	41.639	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	355	LYS	1	0.845	0.914	43.188	0.039	0.039	0.000	0.000	0.000	0.000
250	A	356	ASP	-1	-0.803	-0.887	36.829	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	357	ASN	0	0.018	-0.020	34.349	0.002	0.002	0.000	0.000	0.000	0.000
252	A	358	SER	0	-0.007	0.014	32.978	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	359	PHE	0	0.040	0.026	35.051	0.001	0.001	0.000	0.000	0.000	0.000
254	A	360	SER	0	-0.031	-0.017	37.776	0.001	0.001	0.000	0.000	0.000	0.000
255	A	361	HIS	0	-0.027	-0.019	35.667	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	362	LEU	0	-0.014	0.002	34.995	0.001	0.001	0.000	0.000	0.000	0.000
257	A	363	VAL	0	0.000	-0.018	37.217	0.003	0.003	0.000	0.000	0.000	0.000
258	A	364	GLU	-1	-0.880	-0.937	39.781	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	365	VAL	0	-0.017	0.000	36.327	0.002	0.002	0.000	0.000	0.000	0.000
260	A	366	ILE	0	0.027	0.011	39.466	0.003	0.003	0.000	0.000	0.000	0.000
261	A	367	LEU	0	-0.052	-0.031	41.438	0.003	0.003	0.000	0.000	0.000	0.000
262	A	368	GLU	-1	-0.930	-0.970	40.770	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	369	VAL	0	-0.064	-0.036	39.716	0.001	0.001	0.000	0.000	0.000	0.000
264	A	370	ALA	0	-0.012	0.020	43.005	0.002	0.002	0.000	0.000	0.000	0.000
265	A	371	PRO	0	0.038	0.017	44.929	0.000	0.000	0.000	0.000	0.000	0.000
266	A	372	GLU	-1	-0.950	-0.967	48.108	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	373	SER	0	-0.014	-0.013	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	374	LEU	0	0.048	0.030	45.101	0.000	0.000	0.000	0.000	0.000	0.000
269	A	375	TYR	0	-0.014	-0.045	48.545	0.000	0.000	0.000	0.000	0.000	0.000
270	A	376	ASN	0	0.042	0.008	49.831	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	377	GLU	-1	-0.804	-0.866	50.991	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	378	MET	0	0.014	0.005	44.552	0.000	0.000	0.000	0.000	0.000	0.000
273	A	379	PHE	0	-0.009	-0.007	50.082	0.000	0.000	0.000	0.000	0.000	0.000
274	A	380	ASN	0	-0.036	-0.030	52.706	0.000	0.000	0.000	0.000	0.000	0.000
275	A	381	LYS	1	0.809	0.894	52.046	0.020	0.020	0.000	0.000	0.000	0.000
276	A	382	VAL	0	-0.009	0.004	47.673	0.000	0.000	0.000	0.000	0.000	0.000
277	A	383	PHE	0	0.008	-0.008	46.189	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	384	LYS	1	0.968	0.996	52.037	0.022	0.022	0.000	0.000	0.000	0.000
279	A	385	ASN	0	-0.074	-0.053	55.830	0.001	0.001	0.000	0.000	0.000	0.000
280	A	386	SER	0	0.016	0.013	52.679	0.000	0.000	0.000	0.000	0.000	0.000
281	A	387	LEU	0	0.009	0.014	52.957	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	388	PHE	0	0.018	-0.003	53.003	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	389	GLU	-1	-0.864	-0.933	51.553	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	390	LEU	0	0.022	0.002	47.625	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	391	SER	0	-0.028	-0.036	48.713	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	392	VAL	0	-0.028	-0.011	50.378	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	393	ASP	-1	-0.811	-0.892	44.781	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	394	ARG	1	0.904	0.944	39.199	0.072	0.072	0.000	0.000	0.000	0.000
289	A	395	CYS	0	-0.039	-0.003	39.599	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	396	ALA	0	0.076	0.024	42.545	0.000	0.000	0.000	0.000	0.000	0.000
291	A	397	ASN	0	-0.063	-0.027	44.980	0.002	0.002	0.000	0.000	0.000	0.000
292	A	398	PHE	0	-0.040	-0.026	42.505	0.000	0.000	0.000	0.000	0.000	0.000
293	A	399	VAL	0	0.060	0.038	42.595	0.000	0.000	0.000	0.000	0.000	0.000
294	A	400	ILE	0	-0.016	0.006	44.907	0.002	0.002	0.000	0.000	0.000	0.000
295	A	401	GLN	0	-0.048	-0.021	46.238	0.000	0.000	0.000	0.000	0.000	0.000
296	A	402	ALA	0	0.013	0.027	44.165	0.001	0.001	0.000	0.000	0.000	0.000
297	A	403	LEU	0	0.037	0.016	46.286	0.002	0.002	0.000	0.000	0.000	0.000
298	A	404	ILE	0	-0.011	0.005	49.010	0.002	0.002	0.000	0.000	0.000	0.000
299	A	405	SER	0	-0.035	-0.032	48.177	0.001	0.001	0.000	0.000	0.000	0.000
300	A	406	HIS	0	-0.056	-0.016	45.765	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	407	ALA	0	0.028	0.029	50.184	0.002	0.002	0.000	0.000	0.000	0.000
302	A	408	ARG	1	0.865	0.934	49.020	0.032	0.032	0.000	0.000	0.000	0.000
303	A	409	ASP	-1	-0.821	-0.906	55.475	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	410	GLN	0	-0.023	-0.035	59.225	0.000	0.000	0.000	0.000	0.000	0.000
305	A	411	GLU	-1	-0.945	-0.957	61.679	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	412	GLN	0	0.066	0.022	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	413	MET	0	-0.034	-0.007	58.810	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	414	GLY	0	0.000	0.001	59.729	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	415	ILE	0	0.030	0.017	58.505	0.000	0.000	0.000	0.000	0.000	0.000
310	A	416	MET	0	-0.024	-0.008	55.048	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	417	TRP	0	-0.041	-0.027	58.282	0.000	0.000	0.000	0.000	0.000	0.000
312	A	418	GLU	-1	-0.938	-0.977	61.083	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	419	GLU	-1	-0.830	-0.901	57.398	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	420	LEU	0	-0.033	-0.023	54.587	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	421	ALA	0	0.000	0.014	58.665	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	422	PRO	0	-0.060	-0.036	61.322	0.000	0.000	0.000	0.000	0.000	0.000
317	A	423	ARG	1	0.928	0.979	58.749	0.032	0.032	0.000	0.000	0.000	0.000
318	A	424	PHE	0	0.043	0.018	57.998	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	425	LYS	1	0.874	0.931	58.270	0.034	0.034	0.000	0.000	0.000	0.000
320	A	426	ASP	-1	-0.856	-0.926	57.707	-0.036	-0.036	0.000	0.000	0.000	0.000
321	A	427	LEU	0	0.000	-0.006	53.139	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	428	LEU	0	-0.048	-0.033	53.804	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	429	GLU	-1	-0.889	-0.934	54.760	-0.039	-0.039	0.000	0.000	0.000	0.000
324	A	430	GLN	0	-0.026	-0.009	52.305	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	431	GLY	0	-0.021	-0.004	50.058	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	432	LYS	1	0.889	0.953	47.235	0.051	0.051	0.000	0.000	0.000	0.000
327	A	433	SER	0	0.043	0.012	50.623	0.001	0.001	0.000	0.000	0.000	0.000
328	A	434	GLY	0	0.029	0.009	48.609	0.001	0.001	0.000	0.000	0.000	0.000
329	A	435	VAL	0	0.038	0.027	49.688	0.001	0.001	0.000	0.000	0.000	0.000
330	A	436	VAL	0	-0.004	0.006	51.445	0.002	0.002	0.000	0.000	0.000	0.000
331	A	437	ALA	0	-0.012	-0.019	51.296	0.001	0.001	0.000	0.000	0.000	0.000
332	A	438	SER	0	0.010	-0.001	49.812	0.000	0.000	0.000	0.000	0.000	0.000
333	A	439	LEU	0	0.008	0.006	52.120	0.001	0.001	0.000	0.000	0.000	0.000
334	A	440	ILE	0	0.020	-0.004	55.472	0.001	0.001	0.000	0.000	0.000	0.000
335	A	441	ALA	0	0.006	0.003	53.251	0.001	0.001	0.000	0.000	0.000	0.000
336	A	442	VAL	0	0.006	-0.004	53.924	0.001	0.001	0.000	0.000	0.000	0.000
337	A	443	SER	0	-0.019	-0.001	55.632	0.002	0.002	0.000	0.000	0.000	0.000
338	A	444	GLN	0	-0.038	-0.025	57.788	0.000	0.000	0.000	0.000	0.000	0.000
339	A	445	ARG	1	0.798	0.896	52.509	0.037	0.037	0.000	0.000	0.000	0.000
340	A	446	LEU	0	-0.046	-0.030	56.608	0.001	0.001	0.000	0.000	0.000	0.000
341	A	447	GLN	0	-0.044	-0.002	59.421	0.002	0.002	0.000	0.000	0.000	0.000
342	A	448	SER	0	0.060	0.041	62.151	0.001	0.001	0.000	0.000	0.000	0.000
343	A	449	HIS	0	-0.031	-0.038	62.423	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	450	GLU	-1	-0.818	-0.904	62.865	-0.028	-0.028	0.000	0.000	0.000	0.000
345	A	451	ASN	0	0.027	0.009	64.022	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	452	LYS	1	0.928	0.963	65.698	0.024	0.024	0.000	0.000	0.000	0.000
347	A	453	CYS	0	-0.015	0.009	60.803	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	454	CYS	0	0.003	0.007	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	455	GLU	-1	-0.826	-0.921	63.886	-0.029	-0.029	0.000	0.000	0.000	0.000
350	A	456	ALA	0	-0.011	0.004	63.094	0.000	0.000	0.000	0.000	0.000	0.000
351	A	457	LEU	0	-0.015	-0.005	59.016	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	458	VAL	0	-0.020	-0.018	62.250	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	459	GLY	0	0.001	0.006	65.223	0.000	0.000	0.000	0.000	0.000	0.000
354	A	460	ALA	0	-0.024	0.002	61.302	0.000	0.000	0.000	0.000	0.000	0.000
355	A	461	VAL	0	-0.038	-0.020	60.441	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	462	CYS	0	-0.123	-0.056	63.134	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	463	SER	0	0.054	0.035	66.874	0.001	0.001	0.000	0.000	0.000	0.000
358	A	464	THR	0	-0.009	0.004	68.830	0.001	0.001	0.000	0.000	0.000	0.000
359	A	465	ASN	0	0.025	-0.007	71.546	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	466	GLU	-1	-0.851	-0.929	73.380	-0.027	-0.027	0.000	0.000	0.000	0.000
361	A	467	SER	0	-0.031	-0.019	68.639	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	468	ARG	1	0.948	0.957	68.615	0.027	0.027	0.000	0.000	0.000	0.000
363	A	469	ILE	0	-0.016	0.002	68.671	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	470	SER	0	-0.019	-0.004	66.040	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	471	ILE	0	0.026	0.014	62.790	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	472	LEU	0	-0.006	-0.003	60.954	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	473	PRO	0	0.019	0.000	60.888	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	474	ARG	1	0.932	0.969	60.114	0.034	0.034	0.000	0.000	0.000	0.000
369	A	475	LEU	0	-0.001	0.003	57.737	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	476	LEU	0	0.006	-0.007	56.356	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	477	PHE	0	-0.015	0.001	55.206	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	478	LEU	0	0.029	0.014	53.777	0.000	0.000	0.000	0.000	0.000	0.000
373	A	479	ASP	-1	-0.878	-0.949	50.986	-0.056	-0.056	0.000	0.000	0.000	0.000
374	A	480	TYR	0	0.024	0.006	52.238	0.001	0.001	0.000	0.000	0.000	0.000
375	A	481	TYR	0	-0.025	-0.005	56.097	0.002	0.002	0.000	0.000	0.000	0.000
376	A	482	PHE	0	-0.001	-0.031	56.345	0.002	0.002	0.000	0.000	0.000	0.000
377	A	483	GLY	0	0.012	0.018	55.607	0.001	0.001	0.000	0.000	0.000	0.000
378	A	484	CYS	0	-0.130	-0.026	56.556	0.000	0.000	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.948	0.970	59.542	0.037	0.037	0.000	0.000	0.000	0.000
380	A	486	ASP	-1	-0.816	-0.917	61.950	-0.033	-0.033	0.000	0.000	0.000	0.000
381	A	487	LYS	1	0.935	0.963	60.092	0.040	0.040	0.000	0.000	0.000	0.000
382	A	488	SER	0	-0.091	-0.051	64.945	0.000	0.000	0.000	0.000	0.000	0.000
383	A	489	THR	0	-0.032	-0.017	67.315	0.000	0.000	0.000	0.000	0.000	0.000
384	A	490	TRP	0	-0.013	0.006	59.275	0.000	0.000	0.000	0.000	0.000	0.000
385	A	491	GLU	-1	-0.937	-0.975	64.325	-0.034	-0.034	0.000	0.000	0.000	0.000
386	A	492	TRP	0	-0.017	-0.027	60.298	0.000	0.000	0.000	0.000	0.000	0.000
387	A	493	ALA	0	-0.001	0.010	56.802	0.000	0.000	0.000	0.000	0.000	0.000
388	A	494	PRO	0	-0.005	-0.015	57.640	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	495	GLY	0	0.034	0.026	56.312	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	496	ALA	0	-0.045	0.000	53.294	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	497	LYS	1	0.850	0.927	47.951	0.064	0.064	0.000	0.000	0.000	0.000
392	A	498	MET	0	-0.043	-0.011	51.496	0.001	0.001	0.000	0.000	0.000	0.000
393	A	499	HIS	0	0.005	0.012	50.307	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	500	VAL	0	0.038	0.012	46.229	0.002	0.002	0.000	0.000	0.000	0.000
395	A	501	MET	0	0.011	0.009	47.514	0.002	0.002	0.000	0.000	0.000	0.000
396	A	502	GLY	0	0.046	0.027	50.413	0.002	0.002	0.000	0.000	0.000	0.000
397	A	503	CYS	0	-0.033	-0.022	52.333	0.002	0.002	0.000	0.000	0.000	0.000
398	A	504	LEU	0	-0.002	0.002	47.625	0.001	0.001	0.000	0.000	0.000	0.000
399	A	505	ILE	0	0.008	0.002	52.357	0.002	0.002	0.000	0.000	0.000	0.000
400	A	506	LEU	0	-0.016	-0.002	55.074	0.002	0.002	0.000	0.000	0.000	0.000
401	A	507	GLN	0	-0.022	-0.025	51.327	0.000	0.000	0.000	0.000	0.000	0.000
402	A	508	GLY	0	0.008	0.014	55.588	0.001	0.001	0.000	0.000	0.000	0.000
403	A	509	ILE	0	0.005	-0.004	56.575	0.002	0.002	0.000	0.000	0.000	0.000
404	A	510	PHE	0	-0.031	-0.035	59.679	0.002	0.002	0.000	0.000	0.000	0.000
405	A	511	LYS	1	0.908	0.965	54.496	0.041	0.041	0.000	0.000	0.000	0.000
406	A	512	PHE	0	-0.055	-0.009	59.992	0.001	0.001	0.000	0.000	0.000	0.000
407	A	513	SER	0	0.042	0.030	63.110	0.000	0.000	0.000	0.000	0.000	0.000
408	A	514	SER	0	0.017	-0.005	66.636	0.000	0.000	0.000	0.000	0.000	0.000
409	A	515	ASP	-1	-0.899	-0.942	68.622	-0.025	-0.025	0.000	0.000	0.000	0.000
410	A	516	HIS	0	-0.010	-0.008	65.958	0.000	0.000	0.000	0.000	0.000	0.000
411	A	517	ILE	0	-0.008	-0.008	63.862	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	518	GLN	0	-0.020	-0.011	67.093	0.000	0.000	0.000	0.000	0.000	0.000
413	A	519	PRO	0	0.006	-0.006	67.990	0.000	0.000	0.000	0.000	0.000	0.000
414	A	520	TYR	0	0.006	-0.005	62.147	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	521	ILE	0	0.029	0.019	66.140	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	522	THR	0	-0.011	0.006	67.872	0.000	0.000	0.000	0.000	0.000	0.000
417	A	523	SER	0	-0.028	-0.010	66.665	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	524	LEU	0	0.059	0.017	62.570	0.000	0.000	0.000	0.000	0.000	0.000
419	A	525	THR	0	-0.075	-0.043	66.037	0.000	0.000	0.000	0.000	0.000	0.000
420	A	526	SER	0	-0.063	-0.042	68.953	0.001	0.001	0.000	0.000	0.000	0.000
421	A	527	MET	0	-0.048	0.015	62.390	0.000	0.000	0.000	0.000	0.000	0.000
422	A	528	LYS	1	0.955	0.993	67.554	0.036	0.036	0.000	0.000	0.000	0.000
423	A	529	ALA	0	0.057	0.011	67.063	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	530	GLU	-1	-0.866	-0.935	65.367	-0.039	-0.039	0.000	0.000	0.000	0.000
425	A	531	TYR	0	0.063	0.026	63.115	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	532	ILE	0	-0.004	0.004	62.086	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	533	THR	0	-0.022	-0.019	61.765	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	534	GLU	-1	-0.905	-0.954	59.198	-0.050	-0.050	0.000	0.000	0.000	0.000
429	A	535	THR	0	-0.047	-0.045	57.667	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	536	ALA	0	-0.028	-0.018	56.918	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	537	LYS	1	0.843	0.930	55.929	0.046	0.046	0.000	0.000	0.000	0.000
432	A	538	ASP	-1	-0.676	-0.800	52.541	-0.061	-0.061	0.000	0.000	0.000	0.000
433	A	539	SER	0	-0.027	-0.026	47.872	0.001	0.001	0.000	0.000	0.000	0.000
434	A	540	SER	0	-0.061	-0.036	49.390	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	541	GLY	0	0.080	0.012	51.633	0.002	0.002	0.000	0.000	0.000	0.000
436	A	542	ALA	0	-0.017	-0.008	53.937	0.002	0.002	0.000	0.000	0.000	0.000
437	A	543	ARG	1	0.932	0.965	48.155	0.060	0.060	0.000	0.000	0.000	0.000
438	A	544	VAL	0	0.002	0.013	54.590	0.002	0.002	0.000	0.000	0.000	0.000
439	A	545	ILE	0	0.019	0.012	57.421	0.002	0.002	0.000	0.000	0.000	0.000
440	A	546	GLU	-1	-0.845	-0.923	55.057	-0.048	-0.048	0.000	0.000	0.000	0.000
441	A	547	ALA	0	0.000	0.008	56.977	0.001	0.001	0.000	0.000	0.000	0.000
442	A	548	PHE	0	0.028	0.014	58.812	0.002	0.002	0.000	0.000	0.000	0.000
443	A	549	LEU	0	-0.036	-0.013	61.567	0.002	0.002	0.000	0.000	0.000	0.000
444	A	550	ALA	0	-0.033	-0.014	60.047	0.001	0.001	0.000	0.000	0.000	0.000
445	A	551	SER	0	-0.006	0.002	62.025	0.001	0.001	0.000	0.000	0.000	0.000
446	A	552	ASP	-1	-0.855	-0.918	63.857	-0.029	-0.029	0.000	0.000	0.000	0.000
447	A	553	ALA	0	0.025	0.015	66.929	0.001	0.001	0.000	0.000	0.000	0.000
448	A	554	ALA	0	0.020	0.009	68.902	0.000	0.000	0.000	0.000	0.000	0.000
449	A	555	THR	0	0.079	0.020	70.793	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	556	LYS	1	0.923	0.958	71.961	0.024	0.024	0.000	0.000	0.000	0.000
451	A	557	GLN	0	0.028	0.012	70.664	0.000	0.000	0.000	0.000	0.000	0.000
452	A	558	LYS	1	0.884	0.939	65.720	0.032	0.032	0.000	0.000	0.000	0.000
453	A	559	ARG	1	0.975	0.990	68.743	0.027	0.027	0.000	0.000	0.000	0.000
454	A	560	ARG	1	0.907	0.960	71.101	0.029	0.029	0.000	0.000	0.000	0.000
455	A	561	LEU	0	0.017	0.012	64.031	0.000	0.000	0.000	0.000	0.000	0.000
456	A	562	ILE	0	0.043	0.011	65.789	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	563	ILE	0	-0.036	-0.022	67.611	0.000	0.000	0.000	0.000	0.000	0.000
458	A	564	LYS	1	0.754	0.866	68.619	0.033	0.033	0.000	0.000	0.000	0.000
459	A	565	LEU	0	0.008	0.013	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	566	ARG	1	0.916	0.951	65.882	0.031	0.031	0.000	0.000	0.000	0.000
461	A	567	GLY	0	-0.033	-0.014	67.762	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HIS	0	-0.013	-0.001	62.641	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	569	PHE	0	-0.023	-0.021	61.927	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	570	GLY	0	0.064	0.036	61.017	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	571	GLU	-1	-0.791	-0.899	58.058	-0.050	-0.050	0.000	0.000	0.000	0.000
466	A	572	LEU	0	-0.010	-0.010	57.329	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	573	SER	0	-0.056	-0.035	56.290	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	574	LEU	0	0.039	0.019	54.779	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	575	HIS	0	-0.040	-0.002	52.343	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	576	THR	0	0.011	-0.007	47.011	0.001	0.001	0.000	0.000	0.000	0.000
471	A	577	SER	0	0.025	0.012	50.227	0.001	0.001	0.000	0.000	0.000	0.000
472	A	578	GLY	0	0.055	0.022	51.567	0.001	0.001	0.000	0.000	0.000	0.000
473	A	579	SER	0	-0.013	0.005	52.816	0.002	0.002	0.000	0.000	0.000	0.000
474	A	580	PHE	0	0.029	0.017	49.631	0.002	0.002	0.000	0.000	0.000	0.000
475	A	581	THR	0	-0.009	-0.021	55.251	0.002	0.002	0.000	0.000	0.000	0.000
476	A	582	VAL	0	-0.008	0.007	58.054	0.002	0.002	0.000	0.000	0.000	0.000
477	A	583	GLU	-1	-0.817	-0.925	55.632	-0.046	-0.046	0.000	0.000	0.000	0.000
478	A	584	LYS	1	0.869	0.942	54.486	0.048	0.048	0.000	0.000	0.000	0.000
479	A	585	CYS	0	-0.038	-0.012	60.776	0.002	0.002	0.000	0.000	0.000	0.000
480	A	586	PHE	0	0.001	0.006	63.147	0.002	0.002	0.000	0.000	0.000	0.000
481	A	587	ASP	-1	-0.849	-0.938	61.443	-0.037	-0.037	0.000	0.000	0.000	0.000
482	A	588	ALA	0	-0.053	-0.012	64.669	0.001	0.001	0.000	0.000	0.000	0.000
483	A	589	CYS	0	-0.125	-0.051	66.750	0.001	0.001	0.000	0.000	0.000	0.000
484	A	590	ASN	0	0.002	0.000	69.452	0.000	0.000	0.000	0.000	0.000	0.000
485	A	591	LEU	0	0.102	0.046	71.894	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	592	THR	0	-0.010	-0.007	73.098	0.000	0.000	0.000	0.000	0.000	0.000
487	A	593	LEU	0	-0.023	-0.032	70.141	0.000	0.000	0.000	0.000	0.000	0.000
488	A	594	ARG	1	0.887	0.965	67.853	0.031	0.031	0.000	0.000	0.000	0.000
489	A	595	GLU	-1	-0.854	-0.934	68.727	-0.030	-0.030	0.000	0.000	0.000	0.000
490	A	596	ALA	0	-0.069	-0.029	70.417	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	597	ILE	0	0.029	0.011	64.251	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	598	ALA	0	0.002	-0.004	65.744	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	599	SER	0	-0.035	-0.022	66.611	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	600	GLU	-1	-0.737	-0.869	65.388	-0.038	-0.038	0.000	0.000	0.000	0.000
495	A	601	LEU	0	-0.050	-0.039	60.561	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	602	LEU	0	-0.042	-0.016	62.856	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	603	ASP	-1	-0.890	-0.933	64.873	-0.037	-0.037	0.000	0.000	0.000	0.000
498	A	604	VAL	0	-0.057	-0.019	60.159	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	605	LYS	1	0.945	0.987	59.754	0.039	0.039	0.000	0.000	0.000	0.000
500	A	606	VAL	0	-0.011	-0.011	58.361	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	607	ASP	-1	-0.798	-0.894	56.217	-0.054	-0.054	0.000	0.000	0.000	0.000
502	A	608	LEU	0	-0.006	0.004	54.967	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	609	SER	0	-0.073	-0.045	54.634	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	610	LYS	1	0.870	0.934	51.809	0.053	0.053	0.000	0.000	0.000	0.000
505	A	611	THR	0	-0.073	-0.026	50.169	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	612	LYS	1	0.930	0.945	44.956	0.071	0.071	0.000	0.000	0.000	0.000
507	A	613	GLN	0	0.030	0.001	48.692	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	614	GLY	0	0.046	0.027	51.435	0.002	0.002	0.000	0.000	0.000	0.000
509	A	615	PRO	0	0.004	0.001	51.837	0.003	0.003	0.000	0.000	0.000	0.000
510	A	616	TYR	0	-0.100	-0.048	52.899	0.002	0.002	0.000	0.000	0.000	0.000
511	A	617	LEU	0	0.031	0.020	54.754	0.002	0.002	0.000	0.000	0.000	0.000
512	A	618	LEU	0	-0.007	-0.014	57.278	0.002	0.002	0.000	0.000	0.000	0.000
513	A	619	ARG	1	0.962	0.981	52.961	0.050	0.050	0.000	0.000	0.000	0.000
514	A	620	LYS	1	0.814	0.940	57.931	0.042	0.042	0.000	0.000	0.000	0.000
515	A	621	LEU	0	-0.029	-0.023	60.148	0.001	0.001	0.000	0.000	0.000	0.000
516	A	622	ASP	-1	-0.889	-0.940	62.503	-0.033	-0.033	0.000	0.000	0.000	0.000
517	A	623	ILE	0	0.017	0.008	62.405	0.001	0.001	0.000	0.000	0.000	0.000
518	A	624	ASP	-1	-0.865	-0.940	62.328	-0.039	-0.039	0.000	0.000	0.000	0.000
519	A	625	GLY	0	-0.001	0.005	65.386	0.001	0.001	0.000	0.000	0.000	0.000
520	A	626	TYR	0	-0.063	-0.037	67.740	0.001	0.001	0.000	0.000	0.000	0.000
521	A	627	ALA	0	0.022	0.008	67.976	0.001	0.001	0.000	0.000	0.000	0.000
522	A	628	SER	0	-0.074	-0.028	69.084	0.001	0.001	0.000	0.000	0.000	0.000
523	A	629	ARG	1	0.887	0.937	71.285	0.028	0.028	0.000	0.000	0.000	0.000
524	A	630	PRO	0	0.116	0.066	72.956	0.000	0.000	0.000	0.000	0.000	0.000
525	A	631	ASP	-1	-0.909	-0.959	73.968	-0.025	-0.025	0.000	0.000	0.000	0.000
526	A	632	GLN	0	-0.052	-0.042	73.266	0.001	0.001	0.000	0.000	0.000	0.000
527	A	633	TRP	0	-0.028	-0.007	66.845	0.001	0.001	0.000	0.000	0.000	0.000
528	A	634	LYS	1	0.989	0.987	71.769	0.026	0.026	0.000	0.000	0.000	0.000
529	A	635	SER	0	-0.026	0.005	74.080	0.000	0.000	0.000	0.000	0.000	0.000
530	A	636	ARG	1	0.946	0.964	68.339	0.030	0.030	0.000	0.000	0.000	0.000
531	A	637	GLN	0	-0.027	-0.012	66.554	0.000	0.000	0.000	0.000	0.000	0.000
532	A	638	GLU	-1	-0.886	-0.956	71.184	-0.026	-0.026	0.000	0.000	0.000	0.000
533	A	639	ALA	0	-0.060	-0.012	72.952	0.001	0.001	0.000	0.000	0.000	0.000
534	A	640	LYS	1	0.893	0.957	65.518	0.032	0.032	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:88:ILE)