FMO DATABASE

FMODB ID: 53MVZ

Calculation Name: 4EO2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EO2

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Y3F0

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	491
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8514583.44109
FMO2-HF: Nuclear repulsion	8315487.736818
FMO2-HF: Total energy	-199095.704273
FMO2-MP2: Total energy	-199674.558168

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
13.873	-32.102	80.662	-22.076	-12.61	-0.035

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.005

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	5	LYS	1	0.879	0.928	3.657	-0.721	1.424	-0.026	-1.154	-0.965	0.002
4	A	6	ILE	0	0.016	0.018	6.106	0.326	0.326	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.890	0.957	8.536	0.709	0.709	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.010	-0.006	12.190	0.000	0.000	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.028	0.010	14.880	0.035	0.035	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.022	0.018	18.471	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.042	-0.021	21.485	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.038	0.001	21.738	0.012	0.012	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.079	0.010	24.754	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.030	-0.007	23.184	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.015	-0.013	23.886	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	ASN	0	0.071	0.039	25.893	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	MET	0	0.001	0.005	23.061	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.053	-0.033	25.876	0.005	0.005	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.042	0.005	28.361	0.017	0.017	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.063	0.049	24.989	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.002	-0.006	26.072	0.017	0.017	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.063	-0.034	26.048	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.052	0.025	23.774	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.023	0.001	26.895	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.050	0.018	24.729	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.002	-0.010	19.303	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.844	-0.913	20.312	-0.287	-0.287	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.883	-0.935	21.475	-0.194	-0.194	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.847	0.928	16.877	0.428	0.428	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.794	-0.871	17.742	-0.487	-0.487	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.057	-0.029	19.701	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.019	-0.003	21.904	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.008	-0.011	18.543	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.099	-0.042	16.683	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.037	-0.034	19.126	0.025	0.025	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.887	0.949	21.150	0.253	0.253	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.025	0.007	15.316	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.824	-0.926	19.591	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.060	-0.023	18.240	0.022	0.022	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.030	0.021	11.760	0.020	0.020	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.880	-0.942	11.350	-0.494	-0.494	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.049	0.021	7.880	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.030	-0.040	2.756	-0.716	-0.297	0.153	-0.155	-0.418	-0.001
42	A	44	SER	0	0.000	0.033	3.613	-0.392	0.944	0.005	-0.779	-0.561	0.000
43	A	45	THR	0	0.016	-0.004	1.607	16.882	-34.095	80.374	-20.119	-9.278	-0.036
44	A	46	PHE	0	-0.019	0.010	3.138	1.165	0.804	0.123	0.748	-0.509	0.001
45	A	47	ASN	0	0.043	0.019	6.225	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.044	0.005	8.090	0.055	0.055	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.946	0.980	9.787	0.300	0.300	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.046	-0.032	13.239	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.016	-0.020	16.740	0.029	0.029	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.924	0.961	16.807	0.212	0.212	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.085	0.080	15.539	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.021	0.002	16.370	0.014	0.014	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.102	-0.023	10.382	0.040	0.040	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.914	0.947	12.342	0.191	0.191	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.009	0.008	8.473	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.033	-0.003	9.441	0.066	0.066	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.026	-0.022	9.869	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.911	-0.957	11.096	0.144	0.144	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.032	-0.017	13.549	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.025	0.009	16.210	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.073	-0.026	18.380	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.925	-0.956	20.152	0.009	0.009	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.949	0.953	22.486	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.025	-0.027	25.783	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.044	-0.004	21.724	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.048	0.040	23.009	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.870	-0.954	21.196	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.054	-0.008	21.617	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.048	-0.054	17.029	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.049	0.005	20.394	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.007	0.031	22.998	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.026	0.000	17.339	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.031	0.012	20.373	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.019	-0.064	18.973	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.031	-0.010	13.357	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.016	0.010	12.527	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.001	-0.001	7.667	-0.142	-0.142	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.011	0.021	9.042	0.170	0.170	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.008	-0.023	5.615	-0.506	-0.506	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.012	0.017	3.755	-0.139	0.785	0.006	-0.375	-0.554	0.001
81	A	83	GLN	0	0.029	-0.021	3.375	-1.780	-1.241	0.027	-0.242	-0.325	-0.002
82	A	84	SER	0	-0.052	-0.015	6.864	0.293	0.293	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.017	-0.015	8.355	0.022	0.022	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.958	1.023	8.591	1.045	1.045	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.026	-0.031	10.082	-0.227	-0.227	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.899	-0.961	11.035	-0.708	-0.708	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.027	-0.056	12.986	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.078	-0.019	11.870	0.022	0.022	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.022	0.010	16.015	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.040	-0.023	16.140	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.068	-0.028	18.806	0.017	0.017	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.862	-0.941	20.305	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.029	-0.025	18.623	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.007	0.038	19.550	0.022	0.022	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.040	0.006	19.649	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.033	-0.013	16.625	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.036	-0.017	19.169	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.855	-0.936	21.883	0.008	0.008	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.894	0.950	19.320	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.012	0.011	14.678	0.007	0.007	0.000	0.000	0.000	0.000
101	A	103	CYS	0	0.017	0.026	16.482	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.906	-0.963	14.463	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.031	0.023	13.738	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.034	-0.022	14.789	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.019	-0.002	12.195	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.000	-0.013	15.989	0.022	0.022	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.007	0.014	14.324	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.723	-0.830	16.311	-0.261	-0.261	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.038	-0.031	17.826	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.066	0.029	19.313	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.032	0.054	19.693	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.040	-0.014	15.448	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.072	-0.083	14.828	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.058	-0.076	19.922	0.022	0.022	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.016	-0.017	22.085	0.038	0.038	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.027	0.017	24.575	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.047	-0.046	27.346	0.007	0.007	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.006	0.035	24.163	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.051	0.001	27.288	0.009	0.009	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.022	0.031	29.462	0.007	0.007	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.073	-0.045	30.312	0.008	0.008	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.031	-0.002	27.996	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.025	0.003	31.762	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.036	-0.014	34.334	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.000	0.016	33.550	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.005	0.002	35.562	0.006	0.006	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.014	-0.014	36.694	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.058	-0.002	35.921	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.848	0.899	37.779	0.091	0.091	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.031	0.033	37.209	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.019	0.006	38.043	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.036	-0.077	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.075	0.030	40.866	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	GLN	0	0.009	0.001	43.167	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.016	-0.012	46.177	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.873	-0.948	41.903	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.061	-0.044	45.890	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.891	-0.956	47.456	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.057	-0.026	47.284	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.016	0.012	46.045	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.038	-0.007	49.267	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.821	-0.913	51.632	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.026	0.014	47.412	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.020	0.018	48.012	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.814	0.894	50.347	0.050	0.050	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.003	-0.008	53.526	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ASN	0	0.006	0.031	48.223	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.010	-0.023	51.273	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.731	-0.842	45.826	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.010	-0.002	48.387	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.036	0.003	46.724	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.024	-0.013	49.334	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.025	-0.012	52.189	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.050	-0.054	54.916	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.037	0.005	57.424	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.016	0.051	59.957	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.890	0.933	62.051	0.039	0.039	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.008	-0.003	65.165	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.021	-0.003	62.058	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.008	-0.014	65.926	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.014	-0.009	68.489	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.924	0.995	69.687	0.033	0.033	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.060	-0.024	73.463	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.872	-0.900	77.077	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.014	-0.021	79.447	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.047	-0.030	82.694	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.027	-0.002	86.009	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLN	0	0.015	0.004	87.958	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.013	0.001	90.596	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.764	-0.874	92.604	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.006	-0.013	95.366	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.003	-0.005	96.701	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.029	0.023	99.486	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.034	-0.024	100.265	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.040	0.033	103.616	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.032	-0.009	107.202	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.028	0.002	109.105	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.070	-0.035	110.582	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.030	0.012	108.989	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.877	0.980	107.987	0.015	0.015	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.940	0.967	112.642	0.013	0.013	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.058	-0.024	116.284	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.098	0.024	114.271	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.109	-0.039	119.964	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.022	-0.041	123.190	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.047	0.018	124.858	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.853	-0.922	125.862	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.899	0.969	126.087	0.011	0.011	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.039	0.046	123.318	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.865	0.919	121.476	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	PHE	0	0.057	0.028	114.643	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.043	-0.018	115.578	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	SER	0	0.071	0.025	113.478	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.007	0.005	108.696	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.081	-0.045	108.801	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.055	0.035	105.073	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.058	-0.033	100.665	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.014	-0.023	97.856	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.002	0.023	92.757	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.735	-0.854	90.494	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.005	0.001	92.021	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.028	-0.016	92.645	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.058	-0.017	96.336	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.047	0.011	99.922	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.005	0.007	101.545	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.009	-0.006	103.801	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.828	-0.893	104.328	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.027	-0.015	99.181	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.086	-0.080	102.678	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	TRP	0	0.032	0.021	94.215	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.018	0.001	99.161	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.016	-0.004	96.393	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.771	-0.886	96.999	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.015	0.001	99.489	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.876	-0.955	101.098	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.008	0.020	103.374	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.014	-0.013	101.677	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.895	0.947	104.735	0.015	0.015	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.934	-0.980	106.664	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.031	-0.026	107.773	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.040	-0.033	106.335	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.821	-0.885	109.493	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.045	0.023	112.279	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.017	-0.030	111.365	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.058	-0.089	113.607	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.036	-0.001	115.522	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.062	-0.040	117.082	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.088	0.049	116.784	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.047	-0.028	116.530	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.015	-0.008	113.432	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	GLN	0	0.020	0.030	111.970	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.050	0.028	111.584	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.090	-0.055	111.341	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	ILE	0	0.016	0.003	106.235	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.897	0.964	100.959	0.016	0.016	0.000	0.000	0.000	0.000
236	A	238	ASN	0	0.005	-0.016	100.320	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.054	0.034	100.577	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.045	-0.014	95.369	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.019	-0.013	94.107	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.018	-0.007	91.561	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.009	-0.011	87.535	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.043	-0.043	89.144	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.002	0.010	88.575	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.034	-0.008	84.217	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.048	-0.020	88.987	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.924	0.981	88.540	0.021	0.021	0.000	0.000	0.000	0.000
247	A	249	GLN	0	0.091	0.043	92.513	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.943	-0.978	92.219	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.044	-0.023	93.929	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.041	-0.017	96.537	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.110	-0.053	99.697	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.910	-0.956	102.813	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	255	HIS	0	-0.022	-0.030	103.328	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.832	-0.921	106.726	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	257	PRO	0	0.006	0.021	110.112	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.018	-0.011	111.976	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.019	0.024	113.380	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLY	0	-0.084	-0.024	116.942	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.004	-0.019	116.689	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.908	-0.943	115.354	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.004	0.004	110.950	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.010	-0.008	108.623	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.010	0.005	106.228	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.946	0.982	99.084	0.017	0.017	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.887	0.952	102.809	0.015	0.015	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.022	0.013	96.099	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.010	-0.043	99.062	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.935	0.980	98.088	0.017	0.017	0.000	0.000	0.000	0.000
269	A	271	GLN	0	-0.048	-0.025	96.627	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.020	0.037	94.174	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.020	-0.005	88.674	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.002	-0.019	88.502	0.000	0.000	0.000	0.000	0.000	0.000
273	A	275	ASN	0	-0.087	-0.025	85.524	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	GLN	0	-0.012	-0.045	82.050	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.923	0.969	81.351	0.024	0.024	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.803	-0.866	76.453	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	279	PHE	0	-0.095	-0.071	76.885	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ASN	0	0.068	0.012	74.981	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.058	-0.005	74.243	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.078	-0.027	73.408	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	SER	0	-0.012	0.009	71.393	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.063	-0.033	66.805	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.709	-0.775	64.872	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	286	TYR	0	0.051	0.017	56.228	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	GLN	0	-0.020	-0.017	59.209	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	288	SER	0	-0.069	-0.135	62.261	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.013	0.020	62.111	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	MET	0	0.002	0.001	55.879	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.007	0.012	60.486	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.091	-0.057	61.959	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.040	-0.018	60.479	0.001	0.001	0.000	0.000	0.000	0.000
292	A	294	GLY	0	-0.045	-0.018	59.794	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.041	-0.030	55.560	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	296	ASN	0	0.009	0.007	52.936	0.001	0.001	0.000	0.000	0.000	0.000
295	A	297	PRO	0	-0.020	-0.017	54.412	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.031	-0.032	51.810	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	ASN	0	0.027	-0.004	48.515	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.763	-0.872	50.038	-0.063	-0.063	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.921	0.987	52.421	0.052	0.052	0.000	0.000	0.000	0.000
300	A	302	HIS	0	0.062	0.033	48.483	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.025	-0.036	50.709	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.048	0.001	53.977	0.002	0.002	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.875	0.909	52.803	0.056	0.056	0.000	0.000	0.000	0.000
304	A	306	PRO	0	0.054	0.029	57.591	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.018	0.013	53.665	0.002	0.002	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.038	-0.024	52.960	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.012	-0.018	57.249	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.004	0.003	60.548	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.036	0.019	63.855	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.843	-0.899	67.185	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.002	0.009	70.746	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.072	-0.060	74.199	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.634	-0.829	77.385	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	316	TYR	0	-0.129	-0.055	77.529	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.011	-0.012	81.477	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.077	-0.024	80.369	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	ASN	0	0.007	0.020	80.311	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.847	0.880	73.998	0.028	0.028	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.025	0.020	72.269	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	PRO	0	-0.022	0.003	69.773	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	323	ILE	0	0.000	0.000	66.390	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.776	-0.874	61.617	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.016	-0.039	61.680	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.052	-0.032	58.084	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.022	0.007	59.629	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	ILE	0	-0.028	0.001	61.971	0.001	0.001	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.801	-0.905	59.943	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	330	THR	0	-0.070	-0.069	59.708	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	331	ASN	0	0.084	0.027	61.716	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	LEU	0	0.005	0.034	65.021	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.877	-0.933	67.315	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	334	PHE	0	-0.034	-0.032	70.623	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.778	-0.869	73.813	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	336	SER	0	-0.052	-0.073	76.904	0.000	0.000	0.000	0.000	0.000	0.000
335	A	337	PHE	0	-0.037	-0.001	80.028	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.033	-0.019	82.356	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	THR	0	-0.030	-0.017	85.724	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	MET	0	0.022	-0.006	88.878	0.000	0.000	0.000	0.000	0.000	0.000
339	A	341	GLY	0	-0.002	0.008	92.379	0.000	0.000	0.000	0.000	0.000	0.000
340	A	342	ALA	0	-0.062	-0.033	95.493	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	LYS	1	0.960	0.977	89.560	0.020	0.020	0.000	0.000	0.000	0.000
342	A	344	ASN	0	0.028	0.012	91.379	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.929	-0.976	85.768	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	346	ILE	0	0.042	0.044	82.680	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.917	0.963	80.511	0.025	0.025	0.000	0.000	0.000	0.000
346	A	348	VAL	0	0.049	0.029	76.259	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	TYR	0	-0.019	-0.015	74.080	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	VAL	0	0.027	0.023	68.448	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.918	0.963	71.039	0.031	0.031	0.000	0.000	0.000	0.000
350	A	352	ASN	0	-0.068	-0.058	67.536	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	353	TYR	0	0.031	0.009	66.253	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.008	-0.015	64.218	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ALA	0	-0.039	-0.001	64.963	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ARG	1	0.858	0.920	58.215	0.045	0.045	0.000	0.000	0.000	0.000
355	A	357	GLY	0	-0.030	0.031	62.462	0.001	0.001	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.015	-0.028	63.911	0.000	0.000	0.000	0.000	0.000	0.000
357	A	359	ASN	0	-0.132	-0.075	66.822	0.000	0.000	0.000	0.000	0.000	0.000
358	A	360	VAL	0	0.133	0.054	69.374	0.000	0.000	0.000	0.000	0.000	0.000
359	A	361	GLY	0	0.001	0.006	69.194	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	362	GLN	0	0.030	0.025	69.085	0.000	0.000	0.000	0.000	0.000	0.000
361	A	363	TYR	0	-0.025	-0.012	71.502	0.001	0.001	0.000	0.000	0.000	0.000
362	A	364	ILE	0	-0.002	0.001	74.116	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.953	-0.978	74.798	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	366	ASN	0	-0.104	-0.051	70.543	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	ALA	0	0.017	-0.002	73.954	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	-0.041	0.025	76.369	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	THR	0	-0.032	-0.073	78.193	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	ILE	0	-0.027	0.014	81.807	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.003	-0.030	84.503	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	ASN	0	0.023	0.031	87.988	0.001	0.001	0.000	0.000	0.000	0.000
371	A	373	PHE	0	-0.030	-0.019	88.021	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	ASP	-1	-0.738	-0.869	92.128	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.038	-0.017	95.229	0.000	0.000	0.000	0.000	0.000	0.000
374	A	376	ILE	0	-0.004	-0.003	98.800	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.028	0.014	101.468	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	PHE	0	-0.040	-0.012	104.661	0.000	0.000	0.000	0.000	0.000	0.000
377	A	379	SER	0	-0.016	-0.014	108.309	0.000	0.000	0.000	0.000	0.000	0.000
378	A	380	VAL	0	-0.030	-0.022	111.917	0.000	0.000	0.000	0.000	0.000	0.000
379	A	381	ASP	-1	-0.905	-0.930	115.253	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	462	ALA	0	0.018	-0.005	114.310	0.000	0.000	0.000	0.000	0.000	0.000
381	A	463	ILE	0	-0.077	-0.044	109.296	0.000	0.000	0.000	0.000	0.000	0.000
382	A	464	THR	0	-0.012	0.001	107.470	0.000	0.000	0.000	0.000	0.000	0.000
383	A	465	GLU	-1	-0.941	-0.977	103.896	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	466	GLY	0	-0.004	-0.006	101.543	0.000	0.000	0.000	0.000	0.000	0.000
385	A	467	HIS	0	-0.060	-0.017	93.493	0.000	0.000	0.000	0.000	0.000	0.000
386	A	468	VAL	0	0.002	-0.004	94.214	0.000	0.000	0.000	0.000	0.000	0.000
387	A	469	GLY	0	0.016	0.001	92.139	0.000	0.000	0.000	0.000	0.000	0.000
388	A	470	TYR	0	-0.017	-0.004	85.108	0.000	0.000	0.000	0.000	0.000	0.000
389	A	471	ALA	0	0.011	0.008	89.904	0.000	0.000	0.000	0.000	0.000	0.000
390	A	472	PRO	0	-0.004	-0.016	90.789	0.000	0.000	0.000	0.000	0.000	0.000
391	A	473	LEU	0	0.009	-0.006	84.859	0.000	0.000	0.000	0.000	0.000	0.000
392	A	474	PHE	0	-0.026	-0.001	87.861	0.000	0.000	0.000	0.000	0.000	0.000
393	A	475	LYS	1	0.929	0.982	89.502	0.018	0.018	0.000	0.000	0.000	0.000
394	A	476	GLN	0	-0.063	-0.040	87.092	0.000	0.000	0.000	0.000	0.000	0.000
395	A	477	ASP	-1	-0.899	-0.922	85.411	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	478	LYS	1	0.885	0.919	80.479	0.024	0.024	0.000	0.000	0.000	0.000
397	A	479	PHE	0	0.014	0.031	83.833	0.000	0.000	0.000	0.000	0.000	0.000
398	A	480	GLY	0	0.074	0.022	82.496	0.000	0.000	0.000	0.000	0.000	0.000
399	A	481	VAL	0	-0.035	0.006	76.973	0.000	0.000	0.000	0.000	0.000	0.000
400	A	482	HIS	0	-0.025	-0.018	76.362	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	483	LEU	0	0.026	0.012	69.151	0.000	0.000	0.000	0.000	0.000	0.000
402	A	484	ARG	1	0.863	0.922	70.422	0.030	0.030	0.000	0.000	0.000	0.000
403	A	485	LEU	0	0.037	0.025	65.365	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	486	GLY	0	-0.038	-0.024	64.938	0.000	0.000	0.000	0.000	0.000	0.000
405	A	487	ARG	1	0.892	0.940	58.354	0.046	0.046	0.000	0.000	0.000	0.000
406	A	488	ILE	0	0.047	0.026	54.850	0.001	0.001	0.000	0.000	0.000	0.000
407	A	489	SER	0	-0.003	-0.014	57.223	0.000	0.000	0.000	0.000	0.000	0.000
408	A	490	GLN	0	0.045	0.004	55.772	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	491	ASP	-1	-0.906	-0.943	51.790	-0.059	-0.059	0.000	0.000	0.000	0.000
410	A	492	GLU	-1	-0.768	-0.894	52.462	-0.052	-0.052	0.000	0.000	0.000	0.000
411	A	493	LEU	0	0.002	0.004	52.188	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	494	ASN	0	-0.008	-0.018	49.598	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	495	ASN	0	-0.027	-0.016	47.780	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	496	VAL	0	0.023	0.027	47.333	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	497	LYS	1	0.942	0.972	47.376	0.061	0.061	0.000	0.000	0.000	0.000
416	A	498	LYS	1	0.901	0.949	43.987	0.067	0.067	0.000	0.000	0.000	0.000
417	A	499	TYR	0	-0.013	-0.005	43.208	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	500	TYR	0	0.028	-0.009	42.692	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	501	ASN	0	-0.044	-0.024	42.001	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	502	MET	0	-0.037	-0.030	37.872	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	503	PHE	0	-0.007	0.008	37.778	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	504	GLY	0	-0.006	0.033	39.514	0.000	0.000	0.000	0.000	0.000	0.000
423	A	505	TYR	0	-0.049	-0.040	41.114	0.003	0.003	0.000	0.000	0.000	0.000
424	A	506	GLU	-1	-0.941	-0.971	42.249	-0.071	-0.071	0.000	0.000	0.000	0.000
425	A	507	CYM	-1	-0.798	-0.836	41.348	-0.083	-0.083	0.000	0.000	0.000	0.000
426	A	508	ASN	0	-0.047	-0.034	42.876	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	509	ASP	-1	-0.878	-0.931	41.637	-0.075	-0.075	0.000	0.000	0.000	0.000
428	A	510	TYR	0	-0.042	-0.052	40.331	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	511	SER	0	-0.090	-0.070	39.268	0.002	0.002	0.000	0.000	0.000	0.000
430	A	512	THR	0	0.110	0.101	39.095	0.003	0.003	0.000	0.000	0.000	0.000
431	A	513	LYS	1	0.829	0.912	35.631	0.104	0.104	0.000	0.000	0.000	0.000
432	A	514	LEU	0	-0.008	0.000	32.776	0.002	0.002	0.000	0.000	0.000	0.000
433	A	515	SER	0	0.029	0.023	36.615	0.002	0.002	0.000	0.000	0.000	0.000
434	A	516	ASP	-1	-0.879	-0.953	36.049	-0.126	-0.126	0.000	0.000	0.000	0.000
435	A	517	ILE	0	0.035	0.017	30.924	0.001	0.001	0.000	0.000	0.000	0.000
436	A	518	THR	0	-0.114	-0.063	33.928	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	519	SER	0	-0.044	-0.026	35.278	0.005	0.005	0.000	0.000	0.000	0.000
438	A	520	MET	0	-0.024	0.000	38.302	0.007	0.007	0.000	0.000	0.000	0.000
439	A	521	SER	0	0.023	0.004	38.294	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	522	ILE	0	-0.081	-0.037	37.756	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	523	CYS	0	-0.062	-0.030	34.710	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	524	ASN	0	0.065	0.030	34.302	0.010	0.010	0.000	0.000	0.000	0.000
443	A	525	TRP	0	-0.003	0.009	33.811	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	526	VAL	0	0.033	0.010	31.433	0.003	0.003	0.000	0.000	0.000	0.000
445	A	527	GLN	0	0.041	0.024	32.711	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	528	PHE	0	-0.004	-0.004	29.485	0.006	0.006	0.000	0.000	0.000	0.000
447	A	529	LYS	1	0.946	0.992	32.403	0.087	0.087	0.000	0.000	0.000	0.000
448	A	530	GLY	0	-0.057	-0.025	31.152	0.000	0.000	0.000	0.000	0.000	0.000
449	A	531	ILE	0	0.022	0.015	30.015	0.004	0.004	0.000	0.000	0.000	0.000
450	A	532	TRP	0	0.077	0.052	25.905	0.002	0.002	0.000	0.000	0.000	0.000
451	A	533	THR	0	-0.021	-0.031	25.029	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	534	LEU	0	0.050	0.006	22.430	0.007	0.007	0.000	0.000	0.000	0.000
453	A	535	PRO	0	-0.028	-0.011	22.338	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	536	ASN	0	-0.044	-0.026	17.386	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	537	VAL	0	0.047	0.023	16.891	-0.035	-0.035	0.000	0.000	0.000	0.000
456	A	538	ASP	-1	-0.828	-0.919	14.153	-0.307	-0.307	0.000	0.000	0.000	0.000
457	A	539	THR	0	0.007	0.007	16.171	0.019	0.019	0.000	0.000	0.000	0.000
458	A	540	GLY	0	-0.003	-0.004	17.965	0.021	0.021	0.000	0.000	0.000	0.000
459	A	541	HIS	0	0.027	0.026	13.150	0.015	0.015	0.000	0.000	0.000	0.000
460	A	542	MET	0	0.106	0.065	18.513	0.023	0.023	0.000	0.000	0.000	0.000
461	A	543	ASN	0	-0.048	0.013	21.681	0.010	0.010	0.000	0.000	0.000	0.000
462	A	544	MET	0	-0.012	-0.009	19.326	0.001	0.001	0.000	0.000	0.000	0.000
463	A	545	LEU	0	0.025	0.006	21.075	0.005	0.005	0.000	0.000	0.000	0.000
464	A	546	ARG	1	0.843	0.903	23.537	0.183	0.183	0.000	0.000	0.000	0.000
465	A	547	ALA	0	-0.025	-0.007	26.371	0.007	0.007	0.000	0.000	0.000	0.000
466	A	548	LEU	0	-0.020	-0.007	24.113	0.004	0.004	0.000	0.000	0.000	0.000
467	A	549	PHE	0	0.016	-0.001	25.853	0.004	0.004	0.000	0.000	0.000	0.000
468	A	550	GLU	-1	-0.950	-0.970	29.637	-0.106	-0.106	0.000	0.000	0.000	0.000
469	A	551	ALA	0	-0.007	-0.016	30.704	0.009	0.009	0.000	0.000	0.000	0.000
470	A	552	GLY	0	-0.021	0.010	31.205	0.006	0.006	0.000	0.000	0.000	0.000
471	A	553	VAL	0	-0.007	-0.014	27.470	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	554	ARG	1	0.856	0.900	30.503	0.128	0.128	0.000	0.000	0.000	0.000
473	A	555	LEU	0	-0.025	-0.023	28.675	-0.010	-0.010	0.000	0.000	0.000	0.000
474	A	556	TRP	0	-0.023	-0.030	30.747	0.012	0.012	0.000	0.000	0.000	0.000
475	A	557	HIS	1	0.853	0.923	31.027	0.132	0.132	0.000	0.000	0.000	0.000
476	A	558	LYS	1	0.973	0.990	32.433	0.114	0.114	0.000	0.000	0.000	0.000
477	A	559	GLU	-1	-0.847	-0.916	27.895	-0.177	-0.177	0.000	0.000	0.000	0.000
478	A	560	SER	0	0.042	0.015	31.257	0.001	0.001	0.000	0.000	0.000	0.000
479	A	561	ASP	-1	-0.854	-0.940	34.358	-0.108	-0.108	0.000	0.000	0.000	0.000
480	A	562	MET	0	-0.061	-0.004	27.758	0.002	0.002	0.000	0.000	0.000	0.000
481	A	563	ILE	0	-0.037	-0.018	31.652	0.001	0.001	0.000	0.000	0.000	0.000
482	A	564	ASN	0	-0.040	-0.033	34.855	0.012	0.012	0.000	0.000	0.000	0.000
483	A	565	ASN	0	-0.011	0.023	38.374	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	566	THR	0	0.036	0.000	38.615	0.005	0.005	0.000	0.000	0.000	0.000
485	A	567	VAL	0	0.048	0.019	39.011	0.003	0.003	0.000	0.000	0.000	0.000
486	A	568	VAL	0	-0.035	-0.035	41.179	0.001	0.001	0.000	0.000	0.000	0.000
487	A	569	ASN	0	-0.089	-0.047	43.852	0.006	0.006	0.000	0.000	0.000	0.000
488	A	570	ASN	0	-0.007	0.006	39.188	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	571	VAL	0	0.011	-0.001	42.319	0.005	0.005	0.000	0.000	0.000	0.000
490	A	572	ILE	0	0.013	0.028	42.525	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	573	ILE	0	-0.043	-0.016	40.426	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)