FMO DATABASE

FMODB ID: M9VGZ

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	OptAll
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	-10314551.831603
FMO2-HF: Nuclear repulsion	10100208.730241
FMO2-HF: Total energy	-214343.101362
FMO2-MP2: Total energy	-214955.322687

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.
-11.335	-3.17	5.677	-4.158	-9.687	-0.026

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 : -0.029 / q_NPA : -0.026

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	0.019	-0.002	2.710	-4.190	-1.581	0.539	-1.411	-1.737	-0.008
4	A	91	GLU	-1	-0.902	-0.947	5.370	-0.581	-0.474	-0.001	-0.005	-0.101	0.000
5	A	92	THR	0	-0.009	-0.032	2.761	-0.580	0.143	0.484	-0.196	-1.012	0.000
6	A	93	SER	0	-0.046	-0.040	2.340	-0.938	0.187	0.836	-0.686	-1.276	-0.005
7	A	94	LYS	1	0.756	0.865	4.035	0.852	0.969	0.005	-0.025	-0.097	0.000
8	A	95	TYR	0	0.022	0.016	7.207	0.144	0.144	0.000	0.000	0.000	0.000
9	A	96	PHE	0	0.051	0.009	4.833	0.113	0.113	0.000	0.000	0.000	0.000
10	A	97	SER	0	0.010	0.012	8.035	0.093	0.093	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.848	-0.915	9.844	-0.435	-0.435	0.000	0.000	0.000	0.000
12	A	99	ILE	0	-0.024	-0.004	11.253	0.063	0.063	0.000	0.000	0.000	0.000
13	A	100	ALA	0	0.009	0.008	11.603	0.046	0.046	0.000	0.000	0.000	0.000
14	A	101	ASN	0	-0.070	-0.042	13.365	0.073	0.073	0.000	0.000	0.000	0.000
15	A	102	LEU	0	-0.018	-0.013	15.697	0.042	0.042	0.000	0.000	0.000	0.000
16	A	103	PHE	0	-0.033	-0.035	15.282	0.030	0.030	0.000	0.000	0.000	0.000
17	A	104	ASP	-1	-0.884	-0.921	16.695	-0.375	-0.375	0.000	0.000	0.000	0.000
18	A	105	SER	0	-0.111	-0.088	19.355	0.034	0.034	0.000	0.000	0.000	0.000
19	A	106	ASN	0	-0.074	-0.054	21.726	0.010	0.010	0.000	0.000	0.000	0.000
20	A	107	GLU	-1	-0.957	-0.941	22.813	-0.191	-0.191	0.000	0.000	0.000	0.000
21	A	108	VAL	0	-0.025	0.011	20.969	0.008	0.008	0.000	0.000	0.000	0.000
22	A	109	GLU	-1	-0.886	-0.933	24.062	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	110	LEU	0	-0.029	-0.027	24.152	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	111	GLU	-1	-0.906	-0.970	24.274	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	112	GLU	-1	-0.934	-0.965	22.488	-0.147	-0.147	0.000	0.000	0.000	0.000
26	A	113	ARG	1	0.906	0.957	17.602	0.245	0.245	0.000	0.000	0.000	0.000
27	A	114	SER	0	-0.009	-0.004	19.418	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	115	VAL	0	0.041	0.019	19.578	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	116	ILE	0	-0.033	-0.011	16.062	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	117	CYS	0	-0.070	-0.028	15.214	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	118	GLY	0	0.011	0.001	14.834	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	119	ASN	0	0.010	-0.010	15.639	0.020	0.020	0.000	0.000	0.000	0.000
33	A	120	ALA	0	0.000	0.007	11.462	0.002	0.002	0.000	0.000	0.000	0.000
34	A	121	LEU	0	0.007	-0.009	10.734	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	122	GLU	-1	-0.975	-0.965	12.124	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	123	GLU	-1	-0.902	-0.953	8.714	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	124	THR	0	-0.092	-0.067	7.553	0.032	0.032	0.000	0.000	0.000	0.000
38	A	125	ARG	1	0.802	0.894	8.816	0.118	0.118	0.000	0.000	0.000	0.000
39	A	126	GLY	0	-0.042	-0.020	10.388	0.057	0.057	0.000	0.000	0.000	0.000
40	A	127	ARG	1	0.802	0.902	4.746	-0.030	0.125	-0.001	-0.007	-0.146	0.000
41	A	128	GLU	-1	-0.723	-0.856	5.894	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	129	TYR	0	-0.051	-0.020	7.238	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	130	GLU	-1	-0.847	-0.928	2.923	-0.337	0.312	0.154	-0.184	-0.619	0.000
44	A	131	ILE	0	-0.003	-0.004	2.706	-3.163	-1.306	1.179	-1.091	-1.946	-0.014
45	A	132	ALA	0	-0.020	-0.005	3.662	0.042	-0.037	0.005	0.171	-0.097	0.000
46	A	133	THR	0	-0.048	-0.042	5.145	0.062	0.062	0.000	0.000	0.000	0.000
47	A	134	ASP	-1	-0.788	-0.885	2.448	-2.563	-2.199	1.000	-0.366	-0.997	0.000
48	A	135	TYR	0	-0.085	-0.031	4.582	0.282	0.360	-0.001	-0.015	-0.062	0.000
49	A	136	ILE	0	-0.031	-0.012	5.943	0.199	0.199	0.000	0.000	0.000	0.000
50	A	137	ILE	0	0.028	-0.003	2.500	-0.723	-0.263	1.478	-0.343	-1.597	0.001
51	A	138	SER	0	0.007	0.003	6.105	0.233	0.233	0.000	0.000	0.000	0.000
52	A	139	HIS	0	0.013	0.006	8.002	0.159	0.159	0.000	0.000	0.000	0.000
53	A	140	VAL	0	-0.001	0.008	8.561	0.085	0.085	0.000	0.000	0.000	0.000
54	A	141	LEU	0	0.023	0.009	7.671	0.090	0.090	0.000	0.000	0.000	0.000
55	A	142	GLN	0	-0.035	-0.034	9.987	0.050	0.050	0.000	0.000	0.000	0.000
56	A	143	THR	0	-0.028	-0.015	13.174	0.063	0.063	0.000	0.000	0.000	0.000
57	A	144	LEU	0	-0.012	-0.004	10.413	0.029	0.029	0.000	0.000	0.000	0.000
58	A	145	LEU	0	0.008	-0.001	12.778	0.045	0.045	0.000	0.000	0.000	0.000
59	A	146	GLU	-1	-0.867	-0.910	15.701	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	147	GLY	0	-0.024	0.000	17.693	0.012	0.012	0.000	0.000	0.000	0.000
61	A	148	CYS	0	-0.067	-0.022	17.412	0.005	0.005	0.000	0.000	0.000	0.000
62	A	149	GLU	-1	-0.809	-0.888	19.526	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	150	LEU	0	0.011	0.003	21.046	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	151	ASP	-1	-0.861	-0.918	22.201	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	152	GLN	0	0.041	0.030	17.514	0.006	0.006	0.000	0.000	0.000	0.000
66	A	153	LEU	0	0.002	0.012	17.426	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	154	CYS	0	-0.037	-0.026	17.973	0.002	0.002	0.000	0.000	0.000	0.000
68	A	155	SER	0	-0.041	-0.037	18.548	0.020	0.020	0.000	0.000	0.000	0.000
69	A	156	PHE	0	0.026	0.014	10.059	0.020	0.020	0.000	0.000	0.000	0.000
70	A	157	ILE	0	-0.030	0.005	14.994	0.012	0.012	0.000	0.000	0.000	0.000
71	A	158	ARG	1	0.846	0.908	17.109	0.022	0.022	0.000	0.000	0.000	0.000
72	A	159	ASN	0	-0.082	-0.042	14.716	0.007	0.007	0.000	0.000	0.000	0.000
73	A	160	SER	0	-0.005	-0.014	12.355	0.026	0.026	0.000	0.000	0.000	0.000
74	A	161	ALA	0	0.027	0.014	13.863	0.004	0.004	0.000	0.000	0.000	0.000
75	A	162	SER	0	-0.038	-0.030	15.400	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	163	VAL	0	0.004	0.002	10.812	0.024	0.024	0.000	0.000	0.000	0.000
77	A	164	PHE	0	0.047	0.033	13.145	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	165	PRO	0	0.047	-0.002	14.863	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	166	ALA	0	-0.001	0.000	12.366	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	167	ILE	0	-0.008	0.004	9.387	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	168	ALA	0	0.006	-0.007	11.473	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	169	MET	0	-0.050	-0.019	14.463	0.000	0.000	0.000	0.000	0.000	0.000
83	A	170	ASP	-1	-0.707	-0.831	9.597	-0.386	-0.386	0.000	0.000	0.000	0.000
84	A	171	ARG	1	0.817	0.905	8.436	0.508	0.508	0.000	0.000	0.000	0.000
85	A	172	SER	0	-0.044	-0.024	8.695	0.011	0.011	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.043	0.012	9.952	0.004	0.004	0.000	0.000	0.000	0.000
87	A	174	SER	0	-0.048	-0.037	10.489	0.032	0.032	0.000	0.000	0.000	0.000
88	A	175	HIS	0	-0.031	-0.003	13.174	0.043	0.043	0.000	0.000	0.000	0.000
89	A	176	VAL	0	0.014	0.023	9.129	0.015	0.015	0.000	0.000	0.000	0.000
90	A	177	ALA	0	0.010	0.004	12.580	0.031	0.031	0.000	0.000	0.000	0.000
91	A	178	GLU	-1	-0.829	-0.933	14.970	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	179	SER	0	-0.040	-0.045	15.041	0.008	0.008	0.000	0.000	0.000	0.000
93	A	180	ALA	0	0.000	0.013	15.473	0.013	0.013	0.000	0.000	0.000	0.000
94	A	181	LEU	0	-0.031	-0.019	17.314	0.019	0.019	0.000	0.000	0.000	0.000
95	A	182	LYS	1	0.869	0.935	18.856	0.204	0.204	0.000	0.000	0.000	0.000
96	A	183	SER	0	0.032	0.007	19.247	0.017	0.017	0.000	0.000	0.000	0.000
97	A	184	LEU	0	0.019	0.019	21.251	0.012	0.012	0.000	0.000	0.000	0.000
98	A	185	ALA	0	-0.031	-0.018	23.358	0.010	0.010	0.000	0.000	0.000	0.000
99	A	186	THR	0	-0.087	-0.047	24.068	0.005	0.005	0.000	0.000	0.000	0.000
100	A	187	HIS	0	0.019	-0.002	23.183	0.008	0.008	0.000	0.000	0.000	0.000
101	A	188	LEU	0	-0.010	0.002	27.701	0.008	0.008	0.000	0.000	0.000	0.000
102	A	189	GLU	-1	-0.930	-0.967	30.158	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	190	ASN	0	0.010	0.014	30.314	0.007	0.007	0.000	0.000	0.000	0.000
104	A	191	PRO	0	-0.013	-0.021	32.587	0.002	0.002	0.000	0.000	0.000	0.000
105	A	192	ASP	-1	-0.916	-0.955	33.143	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	193	ALA	0	-0.017	-0.002	28.481	0.002	0.002	0.000	0.000	0.000	0.000
107	A	194	TYR	0	-0.079	-0.046	29.265	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	195	SER	0	0.027	-0.021	30.112	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	196	VAL	0	0.003	0.010	25.187	0.005	0.005	0.000	0.000	0.000	0.000
110	A	197	ILE	0	0.043	0.014	25.451	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	198	GLU	-1	-0.876	-0.912	25.893	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	199	GLU	-1	-0.874	-0.922	24.432	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	200	ALA	0	0.028	0.015	21.675	0.005	0.005	0.000	0.000	0.000	0.000
114	A	201	LEU	0	0.022	0.007	22.246	0.001	0.001	0.000	0.000	0.000	0.000
115	A	202	HIS	0	0.008	0.001	24.380	0.005	0.005	0.000	0.000	0.000	0.000
116	A	203	SER	0	-0.074	-0.039	21.072	0.006	0.006	0.000	0.000	0.000	0.000
117	A	204	ILE	0	0.017	0.008	18.852	0.008	0.008	0.000	0.000	0.000	0.000
118	A	205	CYS	0	-0.040	-0.027	21.132	0.003	0.003	0.000	0.000	0.000	0.000
119	A	206	LYS	1	0.823	0.890	24.535	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	207	VAL	0	-0.034	-0.013	18.575	0.006	0.006	0.000	0.000	0.000	0.000
121	A	208	ILE	0	0.007	0.001	20.339	0.003	0.003	0.000	0.000	0.000	0.000
122	A	209	VAL	0	-0.052	-0.034	22.684	0.003	0.003	0.000	0.000	0.000	0.000
123	A	210	ASP	-1	-0.846	-0.899	23.855	0.055	0.055	0.000	0.000	0.000	0.000
124	A	211	ASN	0	-0.105	-0.053	22.318	0.015	0.015	0.000	0.000	0.000	0.000
125	A	212	PRO	0	0.027	0.038	22.879	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	213	LEU	0	0.015	-0.007	24.247	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	214	ASP	-1	-0.847	-0.928	21.502	0.022	0.022	0.000	0.000	0.000	0.000
128	A	215	MET	0	-0.004	-0.001	18.687	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	216	MET	0	-0.080	-0.028	21.214	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	217	CYS	0	-0.027	-0.026	24.576	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	218	ASN	0	-0.020	0.010	17.002	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	219	CYS	0	-0.019	-0.016	19.286	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	220	TYR	0	-0.011	-0.006	16.571	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	221	GLY	0	0.088	0.038	18.387	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	222	SER	0	0.012	0.006	19.082	0.001	0.001	0.000	0.000	0.000	0.000
136	A	223	HIS	0	-0.066	-0.033	20.333	0.011	0.011	0.000	0.000	0.000	0.000
137	A	224	VAL	0	0.028	0.021	16.758	0.003	0.003	0.000	0.000	0.000	0.000
138	A	225	LEU	0	0.012	0.009	20.160	0.007	0.007	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.798	0.885	23.189	0.089	0.089	0.000	0.000	0.000	0.000
140	A	227	ARG	1	0.818	0.876	20.866	0.135	0.135	0.000	0.000	0.000	0.000
141	A	228	LEU	0	0.010	0.015	22.215	0.003	0.003	0.000	0.000	0.000	0.000
142	A	229	LEU	0	-0.001	-0.001	24.281	0.007	0.007	0.000	0.000	0.000	0.000
143	A	230	CYS	0	-0.038	-0.024	27.121	0.006	0.006	0.000	0.000	0.000	0.000
144	A	231	LEU	0	0.035	0.030	23.815	0.004	0.004	0.000	0.000	0.000	0.000
145	A	232	CYS	0	-0.024	-0.014	26.680	0.006	0.006	0.000	0.000	0.000	0.000
146	A	233	LYS	1	0.843	0.924	29.307	0.039	0.039	0.000	0.000	0.000	0.000
147	A	234	GLY	0	0.042	0.020	30.866	0.003	0.003	0.000	0.000	0.000	0.000
148	A	235	VAL	0	-0.130	-0.058	30.639	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	236	SER	0	0.072	0.033	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	237	LEU	0	-0.059	-0.014	28.037	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	238	ASP	-1	-0.732	-0.831	25.406	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	239	SER	0	-0.019	-0.010	29.039	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	240	PRO	0	0.044	0.002	30.697	0.002	0.002	0.000	0.000	0.000	0.000
154	A	241	GLU	-1	-0.827	-0.891	31.772	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	242	LEU	0	0.019	0.002	31.225	0.005	0.005	0.000	0.000	0.000	0.000
156	A	243	TYR	0	0.027	0.020	24.745	0.005	0.005	0.000	0.000	0.000	0.000
157	A	244	GLY	0	0.031	0.021	28.666	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	245	ALA	0	-0.030	-0.004	31.310	0.004	0.004	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.796	0.883	33.103	0.049	0.049	0.000	0.000	0.000	0.000
160	A	247	SER	0	0.056	0.015	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	248	SER	0	0.018	0.002	38.395	0.003	0.003	0.000	0.000	0.000	0.000
162	A	249	LYS	1	0.880	0.937	39.473	0.052	0.052	0.000	0.000	0.000	0.000
163	A	250	ALA	0	0.016	0.009	39.271	0.003	0.003	0.000	0.000	0.000	0.000
164	A	251	LEU	0	0.031	0.014	41.386	0.003	0.003	0.000	0.000	0.000	0.000
165	A	252	ALA	0	-0.010	-0.014	44.158	0.002	0.002	0.000	0.000	0.000	0.000
166	A	253	LYS	1	0.794	0.900	40.521	0.044	0.044	0.000	0.000	0.000	0.000
167	A	254	ARG	1	0.774	0.874	41.478	0.039	0.039	0.000	0.000	0.000	0.000
168	A	255	LEU	0	-0.010	-0.013	46.821	0.002	0.002	0.000	0.000	0.000	0.000
169	A	256	ASN	0	-0.008	0.009	49.577	0.001	0.001	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.049	-0.026	49.054	0.001	0.001	0.000	0.000	0.000	0.000
171	A	270	PRO	0	-0.047	-0.050	37.932	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	271	HIS	0	0.017	0.020	33.464	0.005	0.005	0.000	0.000	0.000	0.000
173	A	272	GLN	0	-0.037	-0.012	36.095	0.001	0.001	0.000	0.000	0.000	0.000
174	A	273	GLY	0	0.030	0.015	32.723	0.002	0.002	0.000	0.000	0.000	0.000
175	A	274	PHE	0	-0.004	-0.007	29.245	0.002	0.002	0.000	0.000	0.000	0.000
176	A	275	PRO	0	-0.001	0.000	32.542	0.002	0.002	0.000	0.000	0.000	0.000
177	A	276	GLY	0	0.027	0.010	34.535	0.001	0.001	0.000	0.000	0.000	0.000
178	A	277	MET	0	0.007	0.019	28.201	0.006	0.006	0.000	0.000	0.000	0.000
179	A	278	LEU	0	0.003	0.006	30.185	0.001	0.001	0.000	0.000	0.000	0.000
180	A	279	THR	0	-0.008	-0.020	31.566	0.001	0.001	0.000	0.000	0.000	0.000
181	A	280	TYR	0	-0.020	0.005	27.765	0.003	0.003	0.000	0.000	0.000	0.000
182	A	281	LEU	0	0.051	0.015	25.528	0.003	0.003	0.000	0.000	0.000	0.000
183	A	282	LEU	0	-0.010	-0.014	29.129	0.002	0.002	0.000	0.000	0.000	0.000
184	A	283	SER	0	-0.032	-0.040	31.543	0.002	0.002	0.000	0.000	0.000	0.000
185	A	284	GLY	0	0.011	0.010	29.466	0.003	0.003	0.000	0.000	0.000	0.000
186	A	285	LEU	0	-0.061	-0.043	26.178	0.001	0.001	0.000	0.000	0.000	0.000
187	A	286	LEU	0	-0.020	-0.017	29.764	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	287	SER	0	-0.034	0.007	31.733	0.001	0.001	0.000	0.000	0.000	0.000
189	A	288	CYS	0	-0.043	-0.013	32.020	0.003	0.003	0.000	0.000	0.000	0.000
190	A	289	SER	0	-0.056	-0.054	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	290	ARG	1	0.890	0.902	36.610	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	291	GLU	-1	-0.794	-0.863	37.751	0.005	0.005	0.000	0.000	0.000	0.000
193	A	292	ASP	-1	-0.776	-0.858	32.514	0.019	0.019	0.000	0.000	0.000	0.000
194	A	293	MET	0	0.030	0.023	33.758	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	294	LYS	1	0.772	0.891	35.398	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	295	TYR	0	-0.052	-0.055	32.911	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	296	LEU	0	0.039	0.009	29.499	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	297	GLN	0	-0.092	-0.047	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	298	VAL	0	0.003	-0.008	34.318	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	299	ASP	-1	-0.718	-0.814	27.939	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	300	GLN	0	-0.034	-0.019	27.301	0.001	0.001	0.000	0.000	0.000	0.000
202	A	301	TYR	0	-0.015	-0.006	24.748	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	302	SER	0	0.062	0.008	26.898	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	303	SER	0	0.007	0.009	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	304	LEU	0	-0.039	-0.030	27.704	0.000	0.000	0.000	0.000	0.000	0.000
206	A	305	VAL	0	0.003	0.015	25.542	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	306	LEU	0	0.029	0.010	28.520	0.001	0.001	0.000	0.000	0.000	0.000
208	A	307	GLN	0	-0.020	-0.011	32.109	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	308	THR	0	-0.015	-0.030	28.689	0.000	0.000	0.000	0.000	0.000	0.000
210	A	309	ALA	0	0.021	0.015	31.336	0.000	0.000	0.000	0.000	0.000	0.000
211	A	310	LEU	0	-0.010	-0.010	32.684	0.002	0.002	0.000	0.000	0.000	0.000
212	A	311	ARG	1	0.807	0.903	33.805	0.051	0.051	0.000	0.000	0.000	0.000
213	A	312	LEU	0	-0.014	0.001	30.541	0.000	0.000	0.000	0.000	0.000	0.000
214	A	313	MET	0	0.009	0.015	34.869	0.001	0.001	0.000	0.000	0.000	0.000
215	A	314	LEU	0	0.014	0.006	37.918	0.003	0.003	0.000	0.000	0.000	0.000
216	A	315	LYS	1	0.906	0.949	40.695	0.026	0.026	0.000	0.000	0.000	0.000
217	A	316	GLN	0	-0.024	0.009	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	317	ASP	-1	-0.837	-0.937	42.386	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	318	GLU	-1	-0.858	-0.932	42.229	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	319	GLN	0	0.044	0.024	37.888	0.002	0.002	0.000	0.000	0.000	0.000
221	A	320	LEU	0	-0.063	-0.024	39.935	0.001	0.001	0.000	0.000	0.000	0.000
222	A	321	LEU	0	-0.055	-0.048	41.920	0.001	0.001	0.000	0.000	0.000	0.000
223	A	322	GLU	-1	-0.917	-0.930	40.851	0.000	0.000	0.000	0.000	0.000	0.000
224	A	323	ILE	0	-0.001	-0.020	36.615	0.001	0.001	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.006	0.002	39.153	0.000	0.000	0.000	0.000	0.000	0.000
226	A	325	PRO	0	0.020	-0.006	41.179	0.000	0.000	0.000	0.000	0.000	0.000
227	A	326	LEU	0	-0.012	0.012	37.637	0.002	0.002	0.000	0.000	0.000	0.000
228	A	327	ILE	0	0.033	0.011	35.792	0.001	0.001	0.000	0.000	0.000	0.000
229	A	328	LEU	0	-0.011	-0.016	38.225	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	329	ARG	1	0.761	0.860	38.808	0.001	0.001	0.000	0.000	0.000	0.000
231	A	330	CYS	0	-0.056	-0.007	41.892	0.001	0.001	0.000	0.000	0.000	0.000
232	A	331	ASN	0	0.012	0.023	43.066	0.000	0.000	0.000	0.000	0.000	0.000
233	A	339	GLY	0	0.026	0.012	52.011	0.000	0.000	0.000	0.000	0.000	0.000
234	A	340	PHE	0	-0.011	-0.021	45.746	0.001	0.001	0.000	0.000	0.000	0.000
235	A	341	HIS	0	0.004	-0.009	49.791	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	342	ILE	0	-0.002	0.000	47.769	0.000	0.000	0.000	0.000	0.000	0.000
237	A	343	GLU	-1	-0.861	-0.913	49.884	0.004	0.004	0.000	0.000	0.000	0.000
238	A	344	THR	0	0.013	-0.008	50.878	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	345	ASN	0	-0.035	-0.029	49.078	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	346	VAL	0	0.027	0.011	45.131	0.000	0.000	0.000	0.000	0.000	0.000
241	A	347	ALA	0	0.032	0.011	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	348	LYS	1	0.794	0.886	48.562	0.001	0.001	0.000	0.000	0.000	0.000
243	A	349	GLU	-1	-0.781	-0.861	43.935	0.001	0.001	0.000	0.000	0.000	0.000
244	A	350	ILE	0	0.002	0.016	43.555	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	351	LEU	0	0.007	-0.005	44.613	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	352	GLU	-1	-0.844	-0.913	46.204	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	353	SER	0	-0.003	-0.008	40.777	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	354	MET	0	-0.045	-0.013	41.530	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	355	LYS	1	0.807	0.889	42.920	0.015	0.015	0.000	0.000	0.000	0.000
250	A	356	ASP	-1	-0.753	-0.863	36.493	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	357	ASN	0	-0.018	-0.007	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	358	SER	0	-0.019	-0.001	33.056	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	359	PHE	0	0.034	0.023	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	360	SER	0	-0.032	-0.035	37.601	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	361	HIS	0	-0.002	-0.020	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	362	LEU	0	0.003	0.015	34.492	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	363	VAL	0	0.011	-0.006	37.008	0.001	0.001	0.000	0.000	0.000	0.000
258	A	364	GLU	-1	-0.785	-0.879	39.450	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	365	VAL	0	-0.026	-0.002	36.053	0.000	0.000	0.000	0.000	0.000	0.000
260	A	366	ILE	0	0.022	0.008	39.036	0.001	0.001	0.000	0.000	0.000	0.000
261	A	367	LEU	0	-0.037	-0.023	41.227	0.001	0.001	0.000	0.000	0.000	0.000
262	A	368	GLU	-1	-0.857	-0.923	41.108	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	369	VAL	0	-0.054	-0.033	39.536	0.000	0.000	0.000	0.000	0.000	0.000
264	A	370	ALA	0	-0.005	0.022	42.912	0.001	0.001	0.000	0.000	0.000	0.000
265	A	371	PRO	0	0.054	0.035	44.647	0.000	0.000	0.000	0.000	0.000	0.000
266	A	372	GLU	-1	-0.848	-0.908	47.837	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	373	SER	0	-0.012	-0.014	51.589	0.000	0.000	0.000	0.000	0.000	0.000
268	A	374	LEU	0	0.033	0.029	45.132	0.001	0.001	0.000	0.000	0.000	0.000
269	A	375	TYR	0	0.003	-0.028	48.305	0.000	0.000	0.000	0.000	0.000	0.000
270	A	376	ASN	0	0.011	-0.007	49.790	0.000	0.000	0.000	0.000	0.000	0.000
271	A	377	GLU	-1	-0.792	-0.861	51.034	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	378	MET	0	0.016	0.003	44.291	0.000	0.000	0.000	0.000	0.000	0.000
273	A	379	PHE	0	-0.009	-0.009	49.915	0.000	0.000	0.000	0.000	0.000	0.000
274	A	380	ASN	0	-0.027	-0.041	52.426	0.001	0.001	0.000	0.000	0.000	0.000
275	A	381	LYS	1	0.803	0.904	51.696	0.006	0.006	0.000	0.000	0.000	0.000
276	A	382	VAL	0	-0.012	-0.003	47.262	0.001	0.001	0.000	0.000	0.000	0.000
277	A	383	PHE	0	-0.005	-0.010	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	384	LYS	1	0.849	0.940	52.034	0.010	0.010	0.000	0.000	0.000	0.000
279	A	385	ASN	0	-0.056	-0.037	55.873	0.001	0.001	0.000	0.000	0.000	0.000
280	A	386	SER	0	-0.009	-0.008	52.648	0.001	0.001	0.000	0.000	0.000	0.000
281	A	387	LEU	0	0.014	0.020	52.573	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	388	PHE	0	0.014	0.009	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	389	GLU	-1	-0.866	-0.931	51.276	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	390	LEU	0	0.040	0.021	47.390	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	391	SER	0	-0.019	-0.036	48.438	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	392	VAL	0	-0.025	-0.015	50.000	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	393	ASP	-1	-0.795	-0.888	44.618	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	394	ARG	1	0.904	0.941	38.854	0.035	0.035	0.000	0.000	0.000	0.000
289	A	395	CYS	0	-0.065	-0.008	39.445	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	396	ALA	0	0.079	0.020	42.343	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	397	ASN	0	-0.031	-0.007	44.755	0.000	0.000	0.000	0.000	0.000	0.000
292	A	398	PHE	0	-0.022	-0.012	42.204	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	399	VAL	0	0.023	0.024	42.260	0.000	0.000	0.000	0.000	0.000	0.000
294	A	400	ILE	0	0.003	0.012	44.579	0.001	0.001	0.000	0.000	0.000	0.000
295	A	401	GLN	0	-0.039	-0.020	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	402	ALA	0	0.000	0.026	43.888	0.000	0.000	0.000	0.000	0.000	0.000
297	A	403	LEU	0	0.027	0.016	46.004	0.001	0.001	0.000	0.000	0.000	0.000
298	A	404	ILE	0	-0.007	0.008	48.682	0.001	0.001	0.000	0.000	0.000	0.000
299	A	405	SER	0	-0.026	-0.040	48.114	0.000	0.000	0.000	0.000	0.000	0.000
300	A	406	HIS	0	-0.041	0.008	45.404	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	407	ALA	0	0.033	0.039	49.770	0.001	0.001	0.000	0.000	0.000	0.000
302	A	408	ARG	1	0.789	0.877	48.936	0.018	0.018	0.000	0.000	0.000	0.000
303	A	409	ASP	-1	-0.797	-0.884	55.441	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	410	GLN	0	-0.007	-0.034	59.160	0.000	0.000	0.000	0.000	0.000	0.000
305	A	411	GLU	-1	-0.888	-0.932	61.298	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	412	GLN	0	0.013	-0.013	55.180	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	413	MET	0	-0.021	0.001	58.557	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	414	GLY	0	-0.006	0.007	59.691	0.000	0.000	0.000	0.000	0.000	0.000
309	A	415	ILE	0	0.034	0.012	58.116	0.000	0.000	0.000	0.000	0.000	0.000
310	A	416	MET	0	-0.027	0.001	54.894	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	417	TRP	0	-0.005	-0.024	57.970	0.000	0.000	0.000	0.000	0.000	0.000
312	A	418	GLU	-1	-0.940	-0.981	60.892	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	419	GLU	-1	-0.804	-0.901	56.977	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	420	LEU	0	-0.038	-0.024	54.389	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	421	ALA	0	0.008	0.010	58.396	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	422	PRO	0	-0.052	-0.029	61.048	0.000	0.000	0.000	0.000	0.000	0.000
317	A	423	ARG	1	0.817	0.893	58.631	0.016	0.016	0.000	0.000	0.000	0.000
318	A	424	PHE	0	0.043	0.019	57.511	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	425	LYS	1	0.840	0.902	57.893	0.019	0.019	0.000	0.000	0.000	0.000
320	A	426	ASP	-1	-0.803	-0.873	57.074	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	427	LEU	0	0.001	-0.005	52.871	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	428	LEU	0	-0.043	-0.018	53.347	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	429	GLU	-1	-0.820	-0.892	54.147	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	430	GLN	0	-0.026	-0.009	51.870	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	431	GLY	0	-0.002	0.000	49.665	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	432	LYS	1	0.852	0.944	47.602	0.025	0.025	0.000	0.000	0.000	0.000
327	A	433	SER	0	0.022	0.008	50.289	0.000	0.000	0.000	0.000	0.000	0.000
328	A	434	GLY	0	0.037	0.013	48.291	0.000	0.000	0.000	0.000	0.000	0.000
329	A	435	VAL	0	0.032	0.019	49.352	0.000	0.000	0.000	0.000	0.000	0.000
330	A	436	VAL	0	-0.007	0.001	51.193	0.001	0.001	0.000	0.000	0.000	0.000
331	A	437	ALA	0	-0.015	-0.012	50.951	0.001	0.001	0.000	0.000	0.000	0.000
332	A	438	SER	0	0.030	0.005	49.368	0.000	0.000	0.000	0.000	0.000	0.000
333	A	439	LEU	0	0.000	0.005	51.868	0.001	0.001	0.000	0.000	0.000	0.000
334	A	440	ILE	0	0.011	0.000	55.338	0.001	0.001	0.000	0.000	0.000	0.000
335	A	441	ALA	0	0.010	0.009	52.832	0.001	0.001	0.000	0.000	0.000	0.000
336	A	442	VAL	0	-0.013	-0.008	53.588	0.000	0.000	0.000	0.000	0.000	0.000
337	A	443	SER	0	-0.018	-0.022	55.319	0.001	0.001	0.000	0.000	0.000	0.000
338	A	444	GLN	0	-0.038	-0.029	57.387	0.000	0.000	0.000	0.000	0.000	0.000
339	A	445	ARG	1	0.774	0.876	51.907	0.023	0.023	0.000	0.000	0.000	0.000
340	A	446	LEU	0	-0.027	-0.015	56.267	0.001	0.001	0.000	0.000	0.000	0.000
341	A	447	GLN	0	-0.045	-0.009	59.400	0.002	0.002	0.000	0.000	0.000	0.000
342	A	448	SER	0	0.063	0.034	62.352	0.001	0.001	0.000	0.000	0.000	0.000
343	A	449	HIS	0	0.016	-0.010	62.342	0.000	0.000	0.000	0.000	0.000	0.000
344	A	450	GLU	-1	-0.756	-0.860	62.524	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	451	ASN	0	0.037	0.019	63.593	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	452	LYS	1	0.831	0.932	64.992	0.014	0.014	0.000	0.000	0.000	0.000
347	A	453	CYS	0	-0.026	0.013	60.382	0.000	0.000	0.000	0.000	0.000	0.000
348	A	454	CYS	0	-0.018	-0.009	62.324	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	455	GLU	-1	-0.746	-0.857	63.639	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	456	ALA	0	-0.017	0.014	62.931	0.000	0.000	0.000	0.000	0.000	0.000
351	A	457	LEU	0	-0.016	-0.008	58.667	0.000	0.000	0.000	0.000	0.000	0.000
352	A	458	VAL	0	-0.017	-0.011	61.977	0.000	0.000	0.000	0.000	0.000	0.000
353	A	459	GLY	0	0.020	0.007	65.059	0.000	0.000	0.000	0.000	0.000	0.000
354	A	460	ALA	0	-0.037	-0.013	60.826	0.000	0.000	0.000	0.000	0.000	0.000
355	A	461	VAL	0	-0.029	-0.013	60.239	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	462	CYS	0	-0.090	-0.027	62.953	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	463	SER	0	0.032	0.023	66.720	0.000	0.000	0.000	0.000	0.000	0.000
358	A	464	THR	0	-0.044	-0.045	68.576	0.001	0.001	0.000	0.000	0.000	0.000
359	A	465	ASN	0	0.014	0.004	71.492	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	466	GLU	-1	-0.813	-0.885	73.254	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	467	SER	0	-0.002	-0.013	68.659	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	468	ARG	1	0.863	0.887	68.456	0.017	0.017	0.000	0.000	0.000	0.000
363	A	469	ILE	0	-0.006	0.005	68.384	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	470	SER	0	-0.021	-0.003	65.751	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	471	ILE	0	0.020	0.013	62.731	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	472	LEU	0	0.015	0.011	60.741	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	473	PRO	0	0.015	0.003	60.599	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	474	ARG	1	0.841	0.921	59.964	0.022	0.022	0.000	0.000	0.000	0.000
369	A	475	LEU	0	-0.003	0.006	57.499	0.000	0.000	0.000	0.000	0.000	0.000
370	A	476	LEU	0	0.008	-0.016	56.082	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	477	PHE	0	-0.004	-0.002	54.746	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	478	LEU	0	0.010	0.015	52.788	0.001	0.001	0.000	0.000	0.000	0.000
373	A	479	ASP	-1	-0.862	-0.935	51.329	-0.036	-0.036	0.000	0.000	0.000	0.000
374	A	480	TYR	0	0.028	0.007	50.968	0.001	0.001	0.000	0.000	0.000	0.000
375	A	481	TYR	0	-0.047	-0.022	55.970	0.001	0.001	0.000	0.000	0.000	0.000
376	A	482	PHE	0	0.041	-0.008	56.136	0.001	0.001	0.000	0.000	0.000	0.000
377	A	483	GLY	0	0.024	0.023	55.456	0.001	0.001	0.000	0.000	0.000	0.000
378	A	484	CYS	0	-0.138	-0.046	56.349	0.001	0.001	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.897	0.927	59.420	0.023	0.023	0.000	0.000	0.000	0.000
380	A	486	ASP	-1	-0.765	-0.852	62.049	-0.020	-0.020	0.000	0.000	0.000	0.000
381	A	487	LYS	1	0.919	0.961	59.537	0.024	0.024	0.000	0.000	0.000	0.000
382	A	488	SER	0	-0.070	-0.048	64.959	0.000	0.000	0.000	0.000	0.000	0.000
383	A	489	THR	0	-0.021	-0.034	67.541	0.000	0.000	0.000	0.000	0.000	0.000
384	A	490	TRP	0	-0.020	0.005	59.121	0.000	0.000	0.000	0.000	0.000	0.000
385	A	491	GLU	-1	-0.839	-0.895	64.562	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	492	TRP	0	0.025	-0.010	60.217	0.000	0.000	0.000	0.000	0.000	0.000
387	A	493	ALA	0	0.017	0.007	56.932	0.000	0.000	0.000	0.000	0.000	0.000
388	A	494	PRO	0	-0.003	-0.013	57.675	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	495	GLY	0	0.019	0.021	56.088	0.000	0.000	0.000	0.000	0.000	0.000
390	A	496	ALA	0	-0.019	0.015	53.141	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	497	LYS	1	0.789	0.866	48.143	0.045	0.045	0.000	0.000	0.000	0.000
392	A	498	MET	0	-0.020	0.000	51.467	0.001	0.001	0.000	0.000	0.000	0.000
393	A	499	HIS	0	0.033	0.026	49.174	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	500	VAL	0	0.039	0.018	45.933	0.001	0.001	0.000	0.000	0.000	0.000
395	A	501	MET	0	0.017	0.011	47.002	0.001	0.001	0.000	0.000	0.000	0.000
396	A	502	GLY	0	0.042	0.028	50.176	0.001	0.001	0.000	0.000	0.000	0.000
397	A	503	CYS	0	-0.042	-0.026	52.007	0.001	0.001	0.000	0.000	0.000	0.000
398	A	504	LEU	0	0.002	0.000	47.453	0.001	0.001	0.000	0.000	0.000	0.000
399	A	505	ILE	0	0.018	0.011	52.132	0.001	0.001	0.000	0.000	0.000	0.000
400	A	506	LEU	0	-0.013	-0.003	54.856	0.001	0.001	0.000	0.000	0.000	0.000
401	A	507	GLN	0	-0.041	-0.039	51.280	0.000	0.000	0.000	0.000	0.000	0.000
402	A	508	GLY	0	0.019	0.023	55.343	0.000	0.000	0.000	0.000	0.000	0.000
403	A	509	ILE	0	-0.004	-0.002	56.213	0.001	0.001	0.000	0.000	0.000	0.000
404	A	510	PHE	0	-0.041	-0.045	59.562	0.001	0.001	0.000	0.000	0.000	0.000
405	A	511	LYS	1	0.869	0.938	54.622	0.029	0.029	0.000	0.000	0.000	0.000
406	A	512	PHE	0	-0.033	-0.003	59.777	0.001	0.001	0.000	0.000	0.000	0.000
407	A	513	SER	0	-0.013	-0.011	62.792	0.000	0.000	0.000	0.000	0.000	0.000
408	A	514	SER	0	-0.008	-0.065	66.369	0.000	0.000	0.000	0.000	0.000	0.000
409	A	515	ASP	-1	-0.937	-0.957	68.354	-0.017	-0.017	0.000	0.000	0.000	0.000
410	A	516	HIS	0	-0.062	-0.038	65.015	0.000	0.000	0.000	0.000	0.000	0.000
411	A	517	ILE	0	-0.012	-0.012	63.470	0.000	0.000	0.000	0.000	0.000	0.000
412	A	518	GLN	0	0.049	0.022	66.684	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	519	PRO	0	-0.002	0.014	67.549	0.000	0.000	0.000	0.000	0.000	0.000
414	A	520	TYR	0	0.020	-0.003	62.021	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	521	ILE	0	0.029	0.019	65.806	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	522	THR	0	-0.039	-0.020	67.657	0.000	0.000	0.000	0.000	0.000	0.000
417	A	523	SER	0	-0.025	-0.007	66.473	0.000	0.000	0.000	0.000	0.000	0.000
418	A	524	LEU	0	0.055	0.023	62.438	0.000	0.000	0.000	0.000	0.000	0.000
419	A	525	THR	0	-0.053	-0.037	65.857	0.000	0.000	0.000	0.000	0.000	0.000
420	A	526	SER	0	-0.056	-0.043	68.882	0.001	0.001	0.000	0.000	0.000	0.000
421	A	527	MET	0	-0.043	0.020	62.102	0.000	0.000	0.000	0.000	0.000	0.000
422	A	528	LYS	1	0.888	0.954	67.076	0.026	0.026	0.000	0.000	0.000	0.000
423	A	529	ALA	0	0.051	0.007	66.850	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	530	GLU	-1	-0.813	-0.882	65.113	-0.028	-0.028	0.000	0.000	0.000	0.000
425	A	531	TYR	0	-0.027	-0.046	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	532	ILE	0	-0.019	0.009	61.857	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	533	THR	0	0.015	-0.013	61.665	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	534	GLU	-1	-0.859	-0.926	58.500	-0.038	-0.038	0.000	0.000	0.000	0.000
429	A	535	THR	0	-0.050	-0.059	57.419	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	536	ALA	0	-0.028	-0.021	56.874	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	537	LYS	1	0.800	0.903	55.405	0.035	0.035	0.000	0.000	0.000	0.000
432	A	538	ASP	-1	-0.698	-0.812	52.444	-0.044	-0.044	0.000	0.000	0.000	0.000
433	A	539	SER	0	-0.011	-0.027	48.297	0.001	0.001	0.000	0.000	0.000	0.000
434	A	540	SER	0	-0.103	-0.041	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	541	GLY	0	0.087	0.021	51.739	0.001	0.001	0.000	0.000	0.000	0.000
436	A	542	ALA	0	0.006	0.011	53.863	0.001	0.001	0.000	0.000	0.000	0.000
437	A	543	ARG	1	0.913	0.960	48.226	0.046	0.046	0.000	0.000	0.000	0.000
438	A	544	VAL	0	0.016	0.022	54.551	0.001	0.001	0.000	0.000	0.000	0.000
439	A	545	ILE	0	0.009	0.008	57.274	0.001	0.001	0.000	0.000	0.000	0.000
440	A	546	GLU	-1	-0.809	-0.901	54.820	-0.038	-0.038	0.000	0.000	0.000	0.000
441	A	547	ALA	0	0.010	0.014	56.702	0.001	0.001	0.000	0.000	0.000	0.000
442	A	548	PHE	0	0.023	0.012	58.579	0.001	0.001	0.000	0.000	0.000	0.000
443	A	549	LEU	0	-0.034	-0.022	61.304	0.001	0.001	0.000	0.000	0.000	0.000
444	A	550	ALA	0	-0.028	-0.014	59.588	0.001	0.001	0.000	0.000	0.000	0.000
445	A	551	SER	0	0.003	0.011	61.593	0.001	0.001	0.000	0.000	0.000	0.000
446	A	552	ASP	-1	-0.768	-0.837	63.595	-0.022	-0.022	0.000	0.000	0.000	0.000
447	A	553	ALA	0	0.014	0.016	66.726	0.001	0.001	0.000	0.000	0.000	0.000
448	A	554	ALA	0	0.025	0.010	68.646	0.000	0.000	0.000	0.000	0.000	0.000
449	A	555	THR	0	0.057	0.010	70.810	0.000	0.000	0.000	0.000	0.000	0.000
450	A	556	LYS	1	0.923	0.956	71.868	0.018	0.018	0.000	0.000	0.000	0.000
451	A	557	GLN	0	0.030	0.017	70.372	0.000	0.000	0.000	0.000	0.000	0.000
452	A	558	LYS	1	0.880	0.930	65.535	0.025	0.025	0.000	0.000	0.000	0.000
453	A	559	ARG	1	0.967	0.985	68.455	0.021	0.021	0.000	0.000	0.000	0.000
454	A	560	ARG	1	0.852	0.930	70.910	0.021	0.021	0.000	0.000	0.000	0.000
455	A	561	LEU	0	0.017	0.013	63.722	0.000	0.000	0.000	0.000	0.000	0.000
456	A	562	ILE	0	0.030	0.004	65.715	0.000	0.000	0.000	0.000	0.000	0.000
457	A	563	ILE	0	-0.022	-0.019	67.500	0.000	0.000	0.000	0.000	0.000	0.000
458	A	564	LYS	1	0.747	0.865	68.286	0.024	0.024	0.000	0.000	0.000	0.000
459	A	565	LEU	0	0.019	0.019	62.278	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	566	ARG	1	0.843	0.916	65.390	0.026	0.026	0.000	0.000	0.000	0.000
461	A	567	GLY	0	-0.029	-0.003	67.668	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HIS	0	-0.014	-0.005	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	569	PHE	0	0.011	-0.007	61.794	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	570	GLY	0	0.081	0.041	60.880	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	571	GLU	-1	-0.798	-0.891	58.248	-0.039	-0.039	0.000	0.000	0.000	0.000
466	A	572	LEU	0	-0.027	-0.011	57.293	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	573	SER	0	-0.040	-0.036	56.228	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	574	LEU	0	0.040	0.026	54.330	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	575	HIS	0	-0.028	-0.009	52.354	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	576	THR	0	0.013	0.004	46.965	0.000	0.000	0.000	0.000	0.000	0.000
471	A	577	SER	0	0.009	0.002	50.195	0.000	0.000	0.000	0.000	0.000	0.000
472	A	578	GLY	0	0.076	0.046	51.562	0.001	0.001	0.000	0.000	0.000	0.000
473	A	579	SER	0	-0.022	-0.008	52.710	0.002	0.002	0.000	0.000	0.000	0.000
474	A	580	PHE	0	0.005	0.001	49.332	0.001	0.001	0.000	0.000	0.000	0.000
475	A	581	THR	0	-0.009	-0.017	55.269	0.001	0.001	0.000	0.000	0.000	0.000
476	A	582	VAL	0	0.004	0.010	57.953	0.002	0.002	0.000	0.000	0.000	0.000
477	A	583	GLU	-1	-0.803	-0.881	55.523	-0.038	-0.038	0.000	0.000	0.000	0.000
478	A	584	LYS	1	0.843	0.924	54.174	0.040	0.040	0.000	0.000	0.000	0.000
479	A	585	CYS	0	-0.043	-0.012	60.898	0.001	0.001	0.000	0.000	0.000	0.000
480	A	586	PHE	0	0.039	0.019	63.220	0.001	0.001	0.000	0.000	0.000	0.000
481	A	587	ASP	-1	-0.813	-0.903	60.988	-0.032	-0.032	0.000	0.000	0.000	0.000
482	A	588	ALA	0	-0.018	0.006	64.565	0.001	0.001	0.000	0.000	0.000	0.000
483	A	589	CYS	0	-0.130	-0.052	66.679	0.001	0.001	0.000	0.000	0.000	0.000
484	A	590	ASN	0	0.026	0.007	69.353	0.000	0.000	0.000	0.000	0.000	0.000
485	A	591	LEU	0	0.038	0.026	71.809	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	592	THR	0	-0.028	-0.015	72.898	0.000	0.000	0.000	0.000	0.000	0.000
487	A	593	LEU	0	-0.003	-0.015	70.150	0.000	0.000	0.000	0.000	0.000	0.000
488	A	594	ARG	1	0.824	0.913	67.737	0.026	0.026	0.000	0.000	0.000	0.000
489	A	595	GLU	-1	-0.758	-0.858	68.536	-0.026	-0.026	0.000	0.000	0.000	0.000
490	A	596	ALA	0	-0.060	-0.021	70.349	0.000	0.000	0.000	0.000	0.000	0.000
491	A	597	ILE	0	0.011	0.006	64.167	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	598	ALA	0	0.001	-0.007	65.700	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	599	SER	0	0.006	0.004	66.683	0.000	0.000	0.000	0.000	0.000	0.000
494	A	600	GLU	-1	-0.769	-0.874	65.392	-0.030	-0.030	0.000	0.000	0.000	0.000
495	A	601	LEU	0	-0.026	-0.022	60.634	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	602	LEU	0	-0.034	-0.015	62.715	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	603	ASP	-1	-0.889	-0.947	64.737	-0.032	-0.032	0.000	0.000	0.000	0.000
498	A	604	VAL	0	-0.040	-0.010	60.086	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	605	LYS	1	0.819	0.904	59.806	0.036	0.036	0.000	0.000	0.000	0.000
500	A	606	VAL	0	0.010	0.004	58.456	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	607	ASP	-1	-0.765	-0.878	55.892	-0.048	-0.048	0.000	0.000	0.000	0.000
502	A	608	LEU	0	0.024	0.024	54.887	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	609	SER	0	-0.078	-0.049	54.568	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	610	LYS	1	0.844	0.923	51.785	0.046	0.046	0.000	0.000	0.000	0.000
505	A	611	THR	0	-0.068	-0.030	50.260	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	612	LYS	1	0.904	0.914	45.006	0.059	0.059	0.000	0.000	0.000	0.000
507	A	613	GLN	0	0.031	0.014	48.625	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	614	GLY	0	0.045	0.027	51.568	0.002	0.002	0.000	0.000	0.000	0.000
509	A	615	PRO	0	0.033	0.014	51.568	0.002	0.002	0.000	0.000	0.000	0.000
510	A	616	TYR	0	-0.120	-0.053	52.760	0.001	0.001	0.000	0.000	0.000	0.000
511	A	617	LEU	0	0.039	0.014	54.636	0.002	0.002	0.000	0.000	0.000	0.000
512	A	618	LEU	0	0.003	-0.008	57.251	0.002	0.002	0.000	0.000	0.000	0.000
513	A	619	ARG	1	0.890	0.939	52.980	0.045	0.045	0.000	0.000	0.000	0.000
514	A	620	LYS	1	0.770	0.880	58.064	0.037	0.037	0.000	0.000	0.000	0.000
515	A	621	LEU	0	-0.006	-0.011	60.228	0.001	0.001	0.000	0.000	0.000	0.000
516	A	622	ASP	-1	-0.869	-0.942	62.640	-0.031	-0.031	0.000	0.000	0.000	0.000
517	A	623	ILE	0	0.017	0.013	62.516	0.001	0.001	0.000	0.000	0.000	0.000
518	A	624	ASP	-1	-0.784	-0.874	62.265	-0.036	-0.036	0.000	0.000	0.000	0.000
519	A	625	GLY	0	0.027	0.036	65.432	0.001	0.001	0.000	0.000	0.000	0.000
520	A	626	TYR	0	-0.122	-0.088	67.735	0.001	0.001	0.000	0.000	0.000	0.000
521	A	627	ALA	0	0.023	0.002	67.519	0.001	0.001	0.000	0.000	0.000	0.000
522	A	628	SER	0	-0.071	-0.038	68.819	0.001	0.001	0.000	0.000	0.000	0.000
523	A	629	ARG	1	0.847	0.908	71.121	0.027	0.027	0.000	0.000	0.000	0.000
524	A	630	PRO	0	0.108	0.065	72.740	0.000	0.000	0.000	0.000	0.000	0.000
525	A	631	ASP	-1	-0.883	-0.946	73.781	-0.023	-0.023	0.000	0.000	0.000	0.000
526	A	632	GLN	0	0.001	0.014	73.675	0.000	0.000	0.000	0.000	0.000	0.000
527	A	633	TRP	0	-0.063	-0.012	66.654	0.001	0.001	0.000	0.000	0.000	0.000
528	A	634	LYS	1	0.872	0.901	71.610	0.024	0.024	0.000	0.000	0.000	0.000
529	A	635	SER	0	-0.021	-0.025	73.877	0.000	0.000	0.000	0.000	0.000	0.000
530	A	636	ARG	1	0.950	0.967	67.436	0.028	0.028	0.000	0.000	0.000	0.000
531	A	637	GLN	0	0.033	0.029	66.226	0.000	0.000	0.000	0.000	0.000	0.000
532	A	638	GLU	-1	-0.836	-0.930	70.882	-0.023	-0.023	0.000	0.000	0.000	0.000
533	A	639	ALA	0	-0.069	-0.012	72.776	0.000	0.000	0.000	0.000	0.000	0.000
534	A	640	LYS	1	0.854	0.933	65.636	0.028	0.028	0.000	0.000	0.000	0.000

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