FMO DATABASE

FMODB ID: VR791

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8526840.148888
FMO2-HF: Nuclear repulsion	8327734.974791
FMO2-HF: Total energy	-199105.174097
FMO2-MP2: Total energy	-199683.354373

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.
-10.493	-7.081	9.279	-5.374	-7.317	-0.036

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 : 0.004 / q_NPA : 0.001

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	0.819	0.879	3.881	-0.006	1.768	-0.014	-0.947	-0.812	0.002
4	A	6	ILE	0	-0.014	0.003	5.974	0.195	0.195	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.842	0.926	8.997	0.865	0.865	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.004	-0.002	12.747	0.002	0.002	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.029	0.012	15.374	0.039	0.039	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.001	-0.013	18.951	0.020	0.020	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.027	-0.012	21.925	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.013	0.026	21.783	0.018	0.018	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.043	0.009	25.004	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.007	0.016	22.958	0.011	0.011	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.011	-0.023	23.912	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	ASN	0	0.044	0.026	26.199	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.003	-0.003	22.287	0.000	0.000	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.012	0.001	26.460	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.039	-0.014	28.749	0.019	0.019	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.053	0.031	24.522	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.018	0.000	26.342	0.018	0.018	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.044	-0.021	26.082	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.034	0.011	24.643	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.007	-0.017	27.387	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.030	-0.048	24.721	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.010	-0.006	19.344	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.802	-0.910	20.767	-0.311	-0.311	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.826	-0.877	21.728	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.798	0.899	18.309	0.426	0.426	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.772	-0.870	17.811	-0.528	-0.528	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.020	0.003	19.510	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.067	-0.048	21.764	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.029	0.001	18.541	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.100	-0.058	16.059	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.037	-0.024	19.024	0.025	0.025	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.775	0.877	21.541	0.272	0.272	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.001	0.007	15.683	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.824	-0.903	19.732	-0.230	-0.230	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.038	-0.019	18.840	0.024	0.024	0.000	0.000	0.000	0.000
38	A	40	HIS	0	-0.007	-0.010	13.032	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.802	-0.892	11.076	-0.674	-0.674	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.053	0.040	8.705	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.049	-0.049	2.994	-0.678	-0.344	0.064	-0.118	-0.280	0.000
42	A	44	SER	0	0.039	0.034	3.755	0.548	1.052	0.003	-0.182	-0.325	0.000
43	A	45	THR	0	0.015	-0.002	1.967	-8.515	-9.052	9.153	-3.949	-4.667	-0.037
44	A	46	PHE	0	0.009	0.028	3.426	0.645	0.805	0.025	0.144	-0.330	0.000
45	A	47	ASN	0	0.029	0.015	6.496	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.050	-0.010	7.925	0.096	0.096	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.879	0.929	9.934	0.297	0.297	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.003	0.015	13.074	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.015	-0.012	16.681	0.025	0.025	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.880	0.941	17.418	0.205	0.205	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.101	0.091	16.206	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.027	-0.012	16.287	0.010	0.010	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.040	-0.009	10.964	0.033	0.033	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.881	0.927	12.719	0.179	0.179	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.020	-0.004	8.695	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.009	-0.009	10.780	0.047	0.047	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.041	-0.029	10.358	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.901	-0.941	11.349	0.047	0.047	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.005	-0.007	14.085	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.039	0.011	16.487	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.036	0.003	18.488	0.006	0.006	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.699	-0.846	20.331	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.766	0.861	22.800	0.050	0.050	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.088	-0.049	25.905	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.029	0.014	22.231	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.009	-0.004	22.903	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.829	-0.934	21.028	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.038	0.002	21.470	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.040	-0.032	17.092	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.043	-0.036	20.809	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.005	0.013	23.202	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.052	-0.009	17.556	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.032	-0.001	20.355	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.079	-0.067	18.926	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.069	-0.025	13.676	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.046	0.017	13.045	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.027	-0.010	7.827	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.005	0.003	8.856	0.257	0.257	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.021	-0.041	4.720	-0.887	-0.777	-0.001	-0.011	-0.098	0.000
80	A	82	ILE	0	-0.014	0.007	3.263	0.042	0.675	0.034	-0.123	-0.543	0.000
81	A	83	GLN	0	0.012	-0.017	3.616	-1.345	-0.911	0.015	-0.188	-0.262	-0.001
82	A	84	SER	0	-0.031	-0.016	6.704	0.339	0.339	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.047	-0.025	8.178	0.022	0.022	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.899	0.954	9.009	1.080	1.080	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.012	-0.007	10.035	-0.263	-0.263	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.815	-0.876	11.138	-0.818	-0.818	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.004	-0.019	13.282	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.046	-0.020	12.368	0.029	0.029	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.061	0.043	16.482	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.049	-0.031	16.169	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.052	-0.029	18.760	0.018	0.018	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.872	-0.932	20.241	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.011	-0.013	19.150	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.021	0.026	19.543	0.030	0.030	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.059	0.011	19.564	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.028	-0.012	16.506	0.015	0.015	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.009	-0.016	18.883	0.018	0.018	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.772	-0.863	21.394	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.760	0.856	19.021	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.019	-0.002	14.628	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	CYS	0	-0.009	0.015	16.320	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.839	-0.904	14.504	-0.140	-0.140	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.034	0.041	13.718	0.012	0.012	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.027	-0.024	15.055	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.012	-0.002	12.190	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.003	-0.017	16.063	0.026	0.026	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.013	0.013	15.497	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.743	-0.852	17.237	-0.269	-0.269	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.026	-0.018	18.418	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.031	0.018	19.959	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.027	0.029	20.125	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.017	-0.022	15.382	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.046	-0.038	15.096	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.029	-0.037	20.438	0.028	0.028	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.030	0.026	22.290	0.040	0.040	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.044	0.033	24.591	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.049	-0.044	27.374	0.007	0.007	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.018	0.021	24.480	0.011	0.011	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.041	0.027	27.487	0.008	0.008	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.012	0.015	29.818	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.078	-0.043	29.733	0.010	0.010	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.033	-0.004	28.510	0.007	0.007	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.011	-0.008	32.489	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.026	-0.008	35.064	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.002	0.018	33.726	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.002	-0.007	36.355	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.003	0.002	37.394	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.037	-0.014	36.984	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.786	0.854	38.509	0.093	0.093	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.016	-0.025	37.908	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.006	0.019	38.328	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.049	-0.077	39.993	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.014	-0.004	40.783	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.015	-0.024	43.120	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	THR	0	0.020	-0.001	46.717	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.792	-0.896	42.157	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.032	-0.033	46.364	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.919	-0.956	47.668	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.053	-0.032	46.924	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.024	0.021	46.246	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.042	-0.004	49.792	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.831	-0.909	52.395	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.011	0.013	47.575	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.012	-0.004	48.006	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.754	0.879	50.943	0.052	0.052	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.000	-0.006	54.472	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.015	-0.001	48.927	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.017	-0.026	51.509	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.717	-0.798	46.298	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.028	0.005	49.078	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.013	0.008	47.126	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.002	-0.004	49.773	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.073	-0.056	52.562	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.037	-0.037	55.481	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.065	-0.051	58.117	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.029	0.053	60.347	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.850	0.926	62.284	0.043	0.043	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.021	0.000	65.423	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.063	-0.016	62.055	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.011	-0.003	66.225	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.020	-0.013	68.849	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.918	0.984	70.092	0.035	0.035	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.038	-0.025	74.202	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.821	-0.880	77.880	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.018	-0.009	80.028	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.016	-0.009	83.228	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.007	-0.011	86.283	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.006	0.002	88.055	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.019	0.001	90.497	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.826	-0.905	92.954	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.004	0.000	95.619	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.017	-0.007	96.180	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.046	0.038	99.810	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.026	-0.018	101.480	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.016	0.009	104.230	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.006	-0.003	107.850	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.013	0.000	110.079	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.058	-0.044	110.732	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.057	0.020	109.030	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.807	0.912	108.638	0.015	0.015	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.933	0.966	113.266	0.013	0.013	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.005	0.007	116.835	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.074	0.026	114.226	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.050	-0.004	120.072	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.028	-0.054	123.358	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.032	0.008	125.307	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.857	-0.898	126.288	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.903	0.958	128.216	0.011	0.011	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.040	0.042	123.297	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.838	0.901	121.672	0.012	0.012	0.000	0.000	0.000	0.000
191	A	193	PHE	0	0.038	0.012	114.983	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.031	-0.011	116.280	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	SER	0	0.063	0.024	113.916	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.074	-0.035	108.819	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.074	-0.061	108.715	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.019	0.023	105.774	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.073	-0.064	101.355	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.007	-0.004	97.384	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.013	0.018	92.872	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.743	-0.848	90.676	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.020	0.019	92.164	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.038	-0.013	92.817	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.034	-0.023	96.432	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.029	-0.013	100.255	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.037	0.027	102.110	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.016	0.018	104.325	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.749	-0.829	104.746	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.034	0.024	99.073	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.035	-0.060	103.329	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	TRP	0	0.023	0.007	94.135	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.014	0.002	99.900	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.035	-0.011	96.342	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.747	-0.872	97.323	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.017	0.007	99.727	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.874	-0.955	101.368	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.024	-0.040	103.429	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.040	-0.010	101.846	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.840	0.922	104.935	0.016	0.016	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.900	-0.945	107.046	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.024	-0.016	108.179	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.035	-0.028	106.647	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.832	-0.907	109.902	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.016	0.004	112.630	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.021	-0.037	111.756	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.047	-0.021	113.908	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.002	0.015	116.155	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.064	-0.040	117.431	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.079	0.040	117.282	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.031	-0.019	117.066	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.009	-0.001	113.914	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	GLN	0	0.061	0.039	112.817	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.023	-0.010	112.162	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.082	-0.043	111.745	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.039	-0.011	106.847	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.918	0.963	102.225	0.016	0.016	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.003	-0.005	100.708	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.051	0.026	101.109	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.028	-0.015	95.690	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.029	-0.011	94.643	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.006	-0.014	91.716	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.001	-0.005	87.638	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.030	-0.024	89.815	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.008	0.003	88.518	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.005	-0.005	84.085	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.018	0.005	89.281	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.863	0.947	88.622	0.022	0.022	0.000	0.000	0.000	0.000
247	A	249	GLN	0	0.059	0.023	92.579	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.821	-0.932	91.820	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.029	-0.019	94.171	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.010	0.009	96.687	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.062	-0.042	99.777	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.833	-0.905	102.870	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	255	HIS	0	-0.001	-0.007	103.543	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.790	-0.870	107.111	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	257	PRO	0	0.018	0.012	110.096	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.009	-0.011	112.427	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASN	0	-0.023	-0.022	113.856	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLY	0	-0.042	0.003	117.375	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.005	-0.032	117.276	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.939	-0.948	116.002	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.027	0.026	111.653	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.024	-0.020	109.270	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.021	0.002	106.775	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.879	0.919	99.406	0.018	0.018	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.785	0.898	103.221	0.016	0.016	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.017	0.020	96.485	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.014	-0.017	99.496	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.835	0.920	98.298	0.017	0.017	0.000	0.000	0.000	0.000
269	A	271	GLN	0	-0.027	-0.011	97.219	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.016	0.030	94.554	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.014	-0.019	89.171	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.007	-0.025	89.050	0.000	0.000	0.000	0.000	0.000	0.000
273	A	275	ASN	0	-0.080	-0.056	85.988	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	GLN	0	-0.006	0.008	82.615	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.844	0.914	81.694	0.026	0.026	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.809	-0.892	76.815	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	279	PHE	0	-0.023	-0.023	77.287	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ASN	0	0.008	-0.005	75.622	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.019	0.001	74.966	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.082	-0.043	74.334	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	SER	0	-0.033	-0.008	71.778	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.066	-0.040	66.955	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.765	-0.846	65.307	-0.042	-0.042	0.000	0.000	0.000	0.000
284	A	286	TYR	0	0.029	-0.018	56.055	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	GLN	0	0.012	0.010	59.138	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	288	SER	0	-0.032	-0.059	62.351	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.025	0.008	62.579	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.004	0.008	55.996	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.020	-0.002	60.529	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.053	-0.039	62.131	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.008	-0.005	61.117	0.001	0.001	0.000	0.000	0.000	0.000
292	A	294	GLY	0	-0.021	0.001	59.937	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.026	-0.017	55.842	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	296	ASN	0	0.016	-0.007	52.174	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	PRO	0	0.019	0.006	54.433	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.017	0.002	50.940	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	ASN	0	-0.006	-0.010	48.968	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.746	-0.847	50.424	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.941	0.973	52.675	0.055	0.055	0.000	0.000	0.000	0.000
300	A	302	HIS	0	0.073	0.045	48.289	0.004	0.004	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.037	-0.024	50.592	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.025	-0.010	54.247	0.002	0.002	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.884	0.929	52.699	0.059	0.059	0.000	0.000	0.000	0.000
304	A	306	PRO	0	0.059	0.032	57.975	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.042	-0.013	54.403	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.012	-0.008	53.506	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.026	-0.009	57.865	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.007	-0.003	61.011	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.042	0.020	64.402	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.789	-0.848	67.791	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.002	0.023	71.385	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.059	-0.055	74.815	0.000	0.000	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.679	-0.834	78.016	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	316	TYR	0	-0.085	-0.043	77.402	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	ALA	0	0.021	0.020	82.305	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.017	-0.004	81.865	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	ASN	0	-0.045	-0.016	80.856	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.801	0.859	74.160	0.030	0.030	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.019	0.018	72.895	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	PRO	0	-0.004	-0.001	70.004	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	323	ILE	0	-0.017	-0.005	66.880	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.778	-0.868	62.072	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.001	-0.017	61.991	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.009	-0.025	58.601	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.040	-0.007	60.190	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	ILE	0	0.019	0.006	62.068	0.002	0.002	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.780	-0.871	60.408	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	330	THR	0	-0.045	-0.036	59.933	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	331	ASN	0	0.023	-0.003	62.164	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	332	LEU	0	-0.007	0.010	65.613	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.795	-0.886	67.649	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	334	PHE	0	0.018	-0.007	70.881	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.706	-0.811	74.276	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	336	SER	0	-0.034	-0.061	77.164	0.000	0.000	0.000	0.000	0.000	0.000
335	A	337	PHE	0	0.027	0.040	80.455	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.057	-0.045	82.517	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	THR	0	-0.035	-0.004	86.058	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	MET	0	0.001	-0.001	88.859	0.000	0.000	0.000	0.000	0.000	0.000
339	A	341	GLY	0	0.042	0.009	92.757	0.000	0.000	0.000	0.000	0.000	0.000
340	A	342	ALA	0	-0.037	-0.026	96.550	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	LYS	1	0.865	0.927	89.249	0.022	0.022	0.000	0.000	0.000	0.000
342	A	344	ASN	0	0.037	0.030	92.057	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.834	-0.911	86.242	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	346	ILE	0	0.039	0.033	82.971	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.877	0.929	81.036	0.025	0.025	0.000	0.000	0.000	0.000
346	A	348	VAL	0	0.021	0.022	76.921	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	TYR	0	-0.058	-0.067	74.179	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	VAL	0	0.000	0.009	68.779	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.801	0.880	70.902	0.032	0.032	0.000	0.000	0.000	0.000
350	A	352	ASN	0	-0.066	-0.051	67.577	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	353	TYR	0	0.034	0.033	66.398	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.037	-0.038	64.555	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ALA	0	-0.054	-0.010	65.909	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ARG	1	0.851	0.906	58.769	0.045	0.045	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.004	0.012	62.742	0.001	0.001	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.063	-0.049	64.167	0.000	0.000	0.000	0.000	0.000	0.000
357	A	359	ASN	0	-0.019	-0.006	66.923	0.000	0.000	0.000	0.000	0.000	0.000
358	A	360	VAL	0	0.036	0.012	69.495	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	361	GLY	0	0.023	0.025	69.495	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	GLN	0	-0.029	-0.028	69.333	0.000	0.000	0.000	0.000	0.000	0.000
361	A	363	TYR	0	0.008	0.003	71.962	0.001	0.001	0.000	0.000	0.000	0.000
362	A	364	ILE	0	-0.010	-0.012	74.964	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.942	-0.959	75.689	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	366	ASN	0	-0.068	-0.039	71.691	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	ALA	0	0.041	0.027	74.646	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	-0.021	0.008	77.211	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	THR	0	-0.038	-0.034	78.887	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	ILE	0	-0.018	-0.006	82.160	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	ASN	0	0.013	-0.031	85.305	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	ASN	0	0.021	0.049	88.758	0.001	0.001	0.000	0.000	0.000	0.000
371	A	373	PHE	0	-0.006	-0.015	88.150	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	ASP	-1	-0.734	-0.844	92.673	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.040	-0.032	95.601	0.000	0.000	0.000	0.000	0.000	0.000
374	A	376	ILE	0	-0.007	0.005	99.273	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.044	0.025	102.331	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	PHE	0	-0.056	-0.034	105.402	0.000	0.000	0.000	0.000	0.000	0.000
377	A	379	SER	0	0.024	0.005	109.065	0.000	0.000	0.000	0.000	0.000	0.000
378	A	380	VAL	0	-0.035	-0.018	112.759	0.000	0.000	0.000	0.000	0.000	0.000
379	A	381	ASP	-1	-0.946	-0.957	115.836	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	462	ALA	0	-0.024	-0.022	115.109	0.000	0.000	0.000	0.000	0.000	0.000
381	A	463	ILE	0	-0.003	-0.005	110.215	0.000	0.000	0.000	0.000	0.000	0.000
382	A	464	THR	0	-0.023	-0.011	108.336	0.000	0.000	0.000	0.000	0.000	0.000
383	A	465	GLU	-1	-0.947	-0.977	104.444	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	466	GLY	0	0.005	0.004	102.210	0.000	0.000	0.000	0.000	0.000	0.000
385	A	467	HIS	0	-0.067	-0.034	93.886	0.000	0.000	0.000	0.000	0.000	0.000
386	A	468	VAL	0	-0.020	-0.011	94.704	0.000	0.000	0.000	0.000	0.000	0.000
387	A	469	GLY	0	-0.032	-0.022	92.139	0.000	0.000	0.000	0.000	0.000	0.000
388	A	470	TYR	0	-0.046	-0.057	85.474	0.000	0.000	0.000	0.000	0.000	0.000
389	A	471	ALA	0	0.026	0.012	90.527	0.000	0.000	0.000	0.000	0.000	0.000
390	A	472	PRO	0	-0.016	-0.023	91.286	0.000	0.000	0.000	0.000	0.000	0.000
391	A	473	LEU	0	0.024	0.017	85.557	0.000	0.000	0.000	0.000	0.000	0.000
392	A	474	PHE	0	-0.008	-0.011	88.118	0.000	0.000	0.000	0.000	0.000	0.000
393	A	475	LYS	1	0.925	0.974	90.019	0.019	0.019	0.000	0.000	0.000	0.000
394	A	476	GLN	0	-0.012	-0.002	87.740	0.000	0.000	0.000	0.000	0.000	0.000
395	A	477	ASP	-1	-0.878	-0.922	85.647	-0.024	-0.024	0.000	0.000	0.000	0.000
396	A	478	LYS	1	0.810	0.876	82.034	0.025	0.025	0.000	0.000	0.000	0.000
397	A	479	PHE	0	0.020	0.030	84.016	0.000	0.000	0.000	0.000	0.000	0.000
398	A	480	GLY	0	0.059	0.015	82.932	0.000	0.000	0.000	0.000	0.000	0.000
399	A	481	VAL	0	-0.064	-0.010	78.265	0.000	0.000	0.000	0.000	0.000	0.000
400	A	482	HIS	0	-0.013	-0.006	77.029	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	483	LEU	0	0.009	0.021	69.591	0.000	0.000	0.000	0.000	0.000	0.000
402	A	484	ARG	1	0.847	0.912	70.496	0.031	0.031	0.000	0.000	0.000	0.000
403	A	485	LEU	0	0.039	0.019	66.219	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	486	GLY	0	-0.020	-0.010	65.687	0.000	0.000	0.000	0.000	0.000	0.000
405	A	487	ARG	1	0.826	0.872	58.005	0.050	0.050	0.000	0.000	0.000	0.000
406	A	488	ILE	0	0.024	0.039	55.174	0.001	0.001	0.000	0.000	0.000	0.000
407	A	489	SER	0	0.021	0.013	57.358	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	490	GLN	0	0.077	0.037	56.204	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	491	ASP	-1	-0.810	-0.884	51.229	-0.067	-0.067	0.000	0.000	0.000	0.000
410	A	492	GLU	-1	-0.739	-0.844	52.346	-0.054	-0.054	0.000	0.000	0.000	0.000
411	A	493	LEU	0	0.037	0.022	52.711	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	494	ASN	0	0.001	-0.020	50.084	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	495	ASN	0	-0.029	-0.011	48.299	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	496	VAL	0	0.031	0.020	47.853	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	497	LYS	1	0.838	0.911	47.903	0.067	0.067	0.000	0.000	0.000	0.000
416	A	498	LYS	1	0.804	0.884	44.581	0.069	0.069	0.000	0.000	0.000	0.000
417	A	499	TYR	0	-0.046	-0.034	43.448	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	500	TYR	0	0.028	-0.018	43.144	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	501	ASN	0	-0.070	-0.041	42.649	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	502	MET	0	-0.010	-0.004	37.491	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	503	PHE	0	0.003	-0.002	37.317	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	504	GLY	0	0.019	0.040	39.959	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	505	TYR	0	-0.030	-0.030	41.552	0.003	0.003	0.000	0.000	0.000	0.000
424	A	506	GLU	-1	-0.883	-0.950	42.645	-0.072	-0.072	0.000	0.000	0.000	0.000
425	A	507	CYM	-1	-0.806	-0.807	41.695	-0.084	-0.084	0.000	0.000	0.000	0.000
426	A	508	ASN	0	-0.040	-0.026	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	509	ASP	-1	-0.846	-0.899	42.788	-0.074	-0.074	0.000	0.000	0.000	0.000
428	A	510	TYR	0	-0.031	-0.041	41.408	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	511	SER	0	-0.048	-0.030	39.990	0.003	0.003	0.000	0.000	0.000	0.000
430	A	512	THR	0	0.003	0.018	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	513	LYS	1	0.792	0.872	35.348	0.107	0.107	0.000	0.000	0.000	0.000
432	A	514	LEU	0	-0.033	-0.009	32.965	0.002	0.002	0.000	0.000	0.000	0.000
433	A	515	SER	0	0.025	0.010	36.987	0.001	0.001	0.000	0.000	0.000	0.000
434	A	516	ASP	-1	-0.860	-0.934	35.629	-0.135	-0.135	0.000	0.000	0.000	0.000
435	A	517	ILE	0	0.019	0.017	31.084	0.001	0.001	0.000	0.000	0.000	0.000
436	A	518	THR	0	-0.078	-0.048	33.575	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	519	SER	0	-0.014	-0.006	35.387	0.006	0.006	0.000	0.000	0.000	0.000
438	A	520	MET	0	-0.023	0.017	38.115	0.007	0.007	0.000	0.000	0.000	0.000
439	A	521	SER	0	0.040	0.018	37.903	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	522	ILE	0	-0.065	-0.017	37.820	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	523	CYS	0	-0.073	-0.038	34.963	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	524	ASN	0	0.076	0.041	34.305	0.011	0.011	0.000	0.000	0.000	0.000
443	A	525	TRP	0	-0.035	-0.004	34.122	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	526	VAL	0	0.017	-0.002	31.833	0.005	0.005	0.000	0.000	0.000	0.000
445	A	527	GLN	0	0.003	-0.001	33.376	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	528	PHE	0	0.004	-0.010	29.837	0.007	0.007	0.000	0.000	0.000	0.000
447	A	529	LYS	1	0.933	0.994	33.078	0.083	0.083	0.000	0.000	0.000	0.000
448	A	530	GLY	0	-0.067	-0.024	32.151	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	531	ILE	0	-0.002	-0.007	29.588	0.004	0.004	0.000	0.000	0.000	0.000
450	A	532	TRP	0	0.087	0.041	26.394	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	533	THR	0	-0.007	-0.021	25.716	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	534	LEU	0	0.021	0.013	22.631	0.007	0.007	0.000	0.000	0.000	0.000
453	A	535	PRO	0	-0.007	-0.005	22.612	0.001	0.001	0.000	0.000	0.000	0.000
454	A	536	ASN	0	-0.034	-0.032	17.747	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	537	VAL	0	0.035	0.035	17.320	-0.041	-0.041	0.000	0.000	0.000	0.000
456	A	538	ASP	-1	-0.793	-0.895	15.067	-0.273	-0.273	0.000	0.000	0.000	0.000
457	A	539	THR	0	0.011	0.005	17.165	0.015	0.015	0.000	0.000	0.000	0.000
458	A	540	GLY	0	-0.001	0.004	18.507	0.018	0.018	0.000	0.000	0.000	0.000
459	A	541	HIS	0	0.017	-0.008	14.083	0.029	0.029	0.000	0.000	0.000	0.000
460	A	542	MET	0	0.004	0.035	18.990	0.018	0.018	0.000	0.000	0.000	0.000
461	A	543	ASN	0	-0.006	0.003	22.166	0.015	0.015	0.000	0.000	0.000	0.000
462	A	544	MET	0	-0.030	-0.015	20.640	0.007	0.007	0.000	0.000	0.000	0.000
463	A	545	LEU	0	0.017	0.012	22.396	0.008	0.008	0.000	0.000	0.000	0.000
464	A	546	ARG	1	0.841	0.896	24.355	0.177	0.177	0.000	0.000	0.000	0.000
465	A	547	ALA	0	0.028	0.012	26.829	0.009	0.009	0.000	0.000	0.000	0.000
466	A	548	LEU	0	-0.028	-0.012	24.072	0.007	0.007	0.000	0.000	0.000	0.000
467	A	549	PHE	0	0.033	0.006	26.456	0.003	0.003	0.000	0.000	0.000	0.000
468	A	550	GLU	-1	-0.868	-0.933	30.359	-0.105	-0.105	0.000	0.000	0.000	0.000
469	A	551	ALA	0	-0.036	-0.019	31.103	0.009	0.009	0.000	0.000	0.000	0.000
470	A	552	GLY	0	-0.015	0.001	32.069	0.007	0.007	0.000	0.000	0.000	0.000
471	A	553	VAL	0	-0.029	-0.020	28.231	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	554	ARG	1	0.838	0.903	31.449	0.139	0.139	0.000	0.000	0.000	0.000
473	A	555	LEU	0	0.000	-0.001	28.393	-0.012	-0.012	0.000	0.000	0.000	0.000
474	A	556	TRP	0	0.015	-0.011	30.912	0.015	0.015	0.000	0.000	0.000	0.000
475	A	557	HIS	1	0.841	0.917	31.099	0.147	0.147	0.000	0.000	0.000	0.000
476	A	558	LYS	1	0.863	0.899	32.549	0.138	0.138	0.000	0.000	0.000	0.000
477	A	559	GLU	-1	-0.772	-0.840	27.264	-0.215	-0.215	0.000	0.000	0.000	0.000
478	A	560	SER	0	0.027	0.005	31.059	0.002	0.002	0.000	0.000	0.000	0.000
479	A	561	ASP	-1	-0.752	-0.862	34.393	-0.118	-0.118	0.000	0.000	0.000	0.000
480	A	562	MET	0	-0.051	-0.002	27.768	0.003	0.003	0.000	0.000	0.000	0.000
481	A	563	ILE	0	-0.040	-0.010	31.748	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	564	ASN	0	-0.038	-0.027	34.942	0.013	0.013	0.000	0.000	0.000	0.000
483	A	565	ASN	0	-0.007	0.000	38.527	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	566	THR	0	-0.022	-0.037	39.048	0.005	0.005	0.000	0.000	0.000	0.000
485	A	567	VAL	0	0.055	0.029	38.955	0.003	0.003	0.000	0.000	0.000	0.000
486	A	568	VAL	0	-0.007	0.001	41.669	0.001	0.001	0.000	0.000	0.000	0.000
487	A	569	ASN	0	-0.072	-0.048	44.401	0.007	0.007	0.000	0.000	0.000	0.000
488	A	570	ASN	0	-0.038	-0.018	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	571	VAL	0	-0.005	-0.005	42.675	0.005	0.005	0.000	0.000	0.000	0.000
490	A	572	ILE	0	0.049	0.028	42.734	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	573	ILE	0	-0.055	-0.021	39.969	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)