FMO DATABASE

FMODB ID: R1J58

Calculation Name: 2BW3-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BW3

Chain ID: A

ChEMBL ID:

UniProt ID: Q25438

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	520
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-10146437.699164
FMO2-HF: Nuclear repulsion	9937440.811359
FMO2-HF: Total energy	-208996.887805
FMO2-MP2: Total energy	-209604.076311

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:76:SER )

Summations of interaction energy for fragment #1(A:76:SER )

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.
1.29	4.857	0.425	-1.57	-2.422	0.001

Interaction energy analysis for fragmet #1(A:76:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.012

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	78	MET	0	0.020	0.008	2.684	-1.760	1.474	0.423	-1.510	-2.147	0.001
4	A	79	GLN	0	-0.001	0.003	5.190	0.317	0.427	0.000	-0.005	-0.105	0.000
5	A	80	SER	0	0.018	-0.004	7.654	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	81	ARG	1	0.871	0.937	3.650	2.115	2.338	0.002	-0.055	-0.170	0.000
7	A	82	GLU	-1	-0.800	-0.883	11.239	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	83	LEU	0	-0.057	-0.030	13.653	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	84	LYS	1	0.964	0.974	16.692	0.231	0.231	0.000	0.000	0.000	0.000
10	A	85	THR	0	0.000	0.013	20.158	0.003	0.003	0.000	0.000	0.000	0.000
11	A	86	VAL	0	-0.030	-0.016	23.102	0.000	0.000	0.000	0.000	0.000	0.000
12	A	87	SER	0	0.066	0.027	25.682	0.007	0.007	0.000	0.000	0.000	0.000
13	A	88	ALA	0	0.039	0.004	29.361	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	89	ASP	-1	-0.834	-0.925	31.940	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	90	CYS	0	-0.013	0.012	27.265	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	91	LYS	1	0.949	0.971	27.139	0.051	0.051	0.000	0.000	0.000	0.000
17	A	92	LYS	1	0.885	0.936	29.852	0.044	0.044	0.000	0.000	0.000	0.000
18	A	93	GLU	-1	-0.863	-0.927	32.255	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	94	ALA	0	-0.014	-0.013	28.437	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	95	ILE	0	0.001	-0.004	30.434	0.000	0.000	0.000	0.000	0.000	0.000
21	A	96	GLU	-1	-0.837	-0.907	32.342	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	97	LYS	1	0.944	0.965	31.540	0.066	0.066	0.000	0.000	0.000	0.000
23	A	98	CYS	0	-0.017	-0.006	29.491	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	99	ALA	0	0.004	0.013	32.105	0.002	0.002	0.000	0.000	0.000	0.000
25	A	100	GLN	0	-0.023	-0.031	34.060	0.004	0.004	0.000	0.000	0.000	0.000
26	A	101	TRP	0	-0.018	0.002	28.696	0.000	0.000	0.000	0.000	0.000	0.000
27	A	102	VAL	0	-0.038	-0.028	33.114	0.002	0.002	0.000	0.000	0.000	0.000
28	A	103	VAL	0	0.011	0.011	35.547	0.003	0.003	0.000	0.000	0.000	0.000
29	A	104	ARG	1	0.895	0.948	38.337	0.053	0.053	0.000	0.000	0.000	0.000
30	A	105	ASP	-1	-0.865	-0.911	35.291	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	106	CYS	0	-0.058	-0.024	37.912	0.001	0.001	0.000	0.000	0.000	0.000
32	A	107	ARG	1	0.872	0.942	33.159	0.057	0.057	0.000	0.000	0.000	0.000
33	A	108	PRO	0	0.039	0.014	32.471	0.002	0.002	0.000	0.000	0.000	0.000
34	A	109	PHE	0	0.091	0.030	32.578	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	110	SER	0	-0.004	-0.003	29.624	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	111	ALA	0	-0.015	-0.008	28.094	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	112	VAL	0	-0.014	-0.003	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	113	SER	0	-0.002	-0.003	24.380	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	114	GLY	0	-0.020	0.008	23.259	0.001	0.001	0.000	0.000	0.000	0.000
40	A	115	SER	0	0.077	0.024	18.203	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	116	GLY	0	0.042	0.027	19.015	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	117	PHE	0	-0.007	-0.005	20.796	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	118	ILE	0	0.028	0.001	17.844	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.888	-0.945	15.462	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	120	MET	0	-0.042	-0.018	17.802	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	121	ILE	0	-0.001	-0.004	20.738	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	122	LYS	1	0.936	0.964	13.885	0.226	0.226	0.000	0.000	0.000	0.000
48	A	123	PHE	0	-0.016	0.006	17.641	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	124	PHE	0	0.042	0.002	18.526	0.002	0.002	0.000	0.000	0.000	0.000
50	A	125	ILE	0	-0.016	0.008	19.527	0.008	0.008	0.000	0.000	0.000	0.000
51	A	126	LYS	1	0.958	0.977	14.521	0.320	0.320	0.000	0.000	0.000	0.000
52	A	127	VAL	0	-0.014	0.001	18.664	0.002	0.002	0.000	0.000	0.000	0.000
53	A	128	LYS	1	0.879	0.937	21.612	0.125	0.125	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.054	-0.019	19.568	0.008	0.008	0.000	0.000	0.000	0.000
55	A	130	GLU	-1	-0.976	-0.980	19.878	-0.210	-0.210	0.000	0.000	0.000	0.000
56	A	131	TYR	0	-0.044	-0.028	21.846	0.017	0.017	0.000	0.000	0.000	0.000
57	A	132	GLY	0	0.021	0.026	25.177	0.012	0.012	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.970	-1.017	27.215	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	134	HIS	0	0.012	0.018	29.470	0.001	0.001	0.000	0.000	0.000	0.000
60	A	135	VAL	0	-0.008	0.010	26.627	0.001	0.001	0.000	0.000	0.000	0.000
61	A	136	ASN	0	0.038	0.014	30.049	0.004	0.004	0.000	0.000	0.000	0.000
62	A	137	VAL	0	0.005	-0.020	29.326	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	138	GLU	-1	-0.932	-0.972	30.860	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	139	GLU	-1	-0.977	-0.973	31.896	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	140	LEU	0	-0.049	-0.016	24.524	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	141	LEU	0	-0.045	-0.020	27.452	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	142	PRO	0	-0.002	0.018	26.758	0.006	0.006	0.000	0.000	0.000	0.000
68	A	143	SER	0	0.068	0.028	29.569	0.003	0.003	0.000	0.000	0.000	0.000
69	A	144	PRO	0	0.061	-0.004	31.787	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	145	ILE	0	0.016	0.012	33.035	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	146	THR	0	0.001	-0.010	28.951	0.002	0.002	0.000	0.000	0.000	0.000
72	A	147	LEU	0	0.025	0.024	26.921	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	148	SER	0	-0.001	0.008	29.260	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	149	ARG	1	0.964	0.964	31.278	0.074	0.074	0.000	0.000	0.000	0.000
75	A	150	LYS	1	0.887	0.957	21.904	0.151	0.151	0.000	0.000	0.000	0.000
76	A	151	VAL	0	0.035	0.023	26.642	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	152	THR	0	-0.033	-0.023	27.776	0.003	0.003	0.000	0.000	0.000	0.000
78	A	153	SER	0	-0.026	-0.029	26.686	0.004	0.004	0.000	0.000	0.000	0.000
79	A	154	ASP	-1	-0.772	-0.875	22.946	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	155	ALA	0	0.000	-0.004	24.599	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	156	LYS	1	0.902	0.947	26.747	0.065	0.065	0.000	0.000	0.000	0.000
82	A	157	GLU	-1	-0.918	-0.952	22.483	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	158	LYS	1	0.922	0.964	18.325	0.181	0.181	0.000	0.000	0.000	0.000
84	A	159	LYS	1	0.885	0.963	23.465	0.060	0.060	0.000	0.000	0.000	0.000
85	A	160	ALA	0	-0.027	-0.009	25.854	0.007	0.007	0.000	0.000	0.000	0.000
86	A	161	LEU	0	-0.056	-0.021	18.428	0.004	0.004	0.000	0.000	0.000	0.000
87	A	162	ILE	0	0.045	0.016	21.877	0.004	0.004	0.000	0.000	0.000	0.000
88	A	163	GLY	0	0.021	0.018	24.252	0.008	0.008	0.000	0.000	0.000	0.000
89	A	164	ARG	1	0.928	0.945	26.369	0.033	0.033	0.000	0.000	0.000	0.000
90	A	165	GLU	-1	-0.778	-0.856	22.435	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	166	ILE	0	0.013	0.004	26.497	0.005	0.005	0.000	0.000	0.000	0.000
92	A	167	LYS	1	0.897	0.945	29.042	0.037	0.037	0.000	0.000	0.000	0.000
93	A	168	SER	0	0.031	0.030	29.049	0.005	0.005	0.000	0.000	0.000	0.000
94	A	169	ALA	0	0.028	0.020	29.111	0.004	0.004	0.000	0.000	0.000	0.000
95	A	170	VAL	0	-0.056	-0.043	31.049	0.003	0.003	0.000	0.000	0.000	0.000
96	A	171	GLU	-1	-0.827	-0.924	34.349	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	172	LYS	1	0.837	0.919	32.540	0.001	0.001	0.000	0.000	0.000	0.000
98	A	173	ASP	-1	-0.842	-0.920	34.928	0.005	0.005	0.000	0.000	0.000	0.000
99	A	174	GLY	0	-0.047	-0.039	32.282	0.002	0.002	0.000	0.000	0.000	0.000
100	A	175	ALA	0	-0.036	-0.006	32.006	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	176	SER	0	0.007	0.004	33.198	0.002	0.002	0.000	0.000	0.000	0.000
102	A	177	ALA	0	0.014	-0.004	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	178	THR	0	-0.011	0.022	34.411	0.002	0.002	0.000	0.000	0.000	0.000
104	A	179	ILE	0	-0.063	-0.045	36.447	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	180	ASP	-1	-0.805	-0.904	37.288	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	181	LEU	0	-0.003	-0.009	39.344	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	182	TRP	0	-0.016	0.002	37.405	0.001	0.001	0.000	0.000	0.000	0.000
108	A	183	THR	0	0.006	-0.005	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	184	ASP	-1	-0.846	-0.916	43.766	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	185	ASN	0	0.004	-0.037	46.138	0.000	0.000	0.000	0.000	0.000	0.000
111	A	186	TYR	0	-0.039	-0.004	46.287	0.001	0.001	0.000	0.000	0.000	0.000
112	A	187	ILE	0	-0.009	-0.012	44.007	0.000	0.000	0.000	0.000	0.000	0.000
113	A	188	LYS	1	0.827	0.931	47.461	0.016	0.016	0.000	0.000	0.000	0.000
114	A	189	ARG	1	0.915	0.952	45.223	0.024	0.024	0.000	0.000	0.000	0.000
115	A	190	ASN	0	0.037	0.027	45.960	0.001	0.001	0.000	0.000	0.000	0.000
116	A	191	PHE	0	0.002	-0.008	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	192	LEU	0	0.029	0.016	40.674	0.002	0.002	0.000	0.000	0.000	0.000
118	A	193	GLY	0	-0.009	-0.016	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	194	VAL	0	-0.023	-0.008	35.235	0.003	0.003	0.000	0.000	0.000	0.000
120	A	195	THR	0	-0.023	-0.041	30.055	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	196	LEU	0	0.003	0.014	29.663	0.004	0.004	0.000	0.000	0.000	0.000
122	A	197	HIS	0	0.013	-0.013	29.282	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	198	TYR	0	-0.039	-0.052	24.442	0.001	0.001	0.000	0.000	0.000	0.000
124	A	199	HIS	0	-0.027	-0.021	25.734	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	200	GLU	-1	-0.919	-0.952	20.884	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	201	ASN	0	-0.025	-0.013	19.929	0.009	0.009	0.000	0.000	0.000	0.000
127	A	202	ASN	0	0.057	0.016	20.670	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	203	GLU	-1	-0.967	-0.975	17.675	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	204	LEU	0	0.010	0.017	22.144	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.917	0.974	18.540	0.035	0.035	0.000	0.000	0.000	0.000
131	A	206	ASP	-1	-0.785	-0.880	24.777	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	207	LEU	0	-0.017	-0.011	23.909	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	208	ILE	0	-0.028	-0.021	27.461	0.005	0.005	0.000	0.000	0.000	0.000
134	A	209	LEU	0	-0.020	-0.020	29.814	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	210	GLY	0	-0.025	-0.017	32.322	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	211	LEU	0	-0.019	0.011	34.819	0.003	0.003	0.000	0.000	0.000	0.000
137	A	212	LYS	1	0.819	0.937	36.689	0.033	0.033	0.000	0.000	0.000	0.000
138	A	213	SER	0	0.008	0.026	40.146	0.002	0.002	0.000	0.000	0.000	0.000
139	A	214	LEU	0	-0.024	-0.049	42.673	0.000	0.000	0.000	0.000	0.000	0.000
140	A	215	ASP	-1	-0.904	-0.943	46.048	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	216	PHE	0	0.049	0.023	49.188	0.001	0.001	0.000	0.000	0.000	0.000
142	A	217	GLU	-1	-0.914	-0.955	51.740	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	218	ARG	1	0.828	0.927	50.115	0.018	0.018	0.000	0.000	0.000	0.000
144	A	219	SER	0	0.014	-0.001	49.323	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	220	THR	0	0.052	0.029	50.492	0.001	0.001	0.000	0.000	0.000	0.000
146	A	221	ALA	0	0.042	0.021	50.404	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	222	GLU	-1	-0.831	-0.921	49.754	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	223	ASN	0	-0.091	-0.041	49.371	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	224	ILE	0	0.021	0.014	44.828	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	225	TYR	0	0.091	0.045	45.156	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	226	LYS	1	0.950	0.977	45.213	0.018	0.018	0.000	0.000	0.000	0.000
152	A	227	LYS	1	0.898	0.939	42.912	0.022	0.022	0.000	0.000	0.000	0.000
153	A	228	LEU	0	0.056	0.036	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	229	LYS	1	0.925	0.978	40.381	0.015	0.015	0.000	0.000	0.000	0.000
155	A	230	ALA	0	-0.035	-0.013	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	231	ILE	0	-0.019	-0.014	35.813	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	232	PHE	0	0.056	0.012	35.147	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	233	SER	0	0.055	0.037	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	234	GLN	0	-0.142	-0.060	34.910	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	235	PHE	0	-0.042	-0.021	29.119	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	236	ASN	0	-0.101	-0.053	33.007	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	237	VAL	0	0.037	0.029	33.913	0.002	0.002	0.000	0.000	0.000	0.000
163	A	238	GLU	-1	-0.848	-0.951	36.572	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	239	ASP	-1	-0.836	-0.882	39.724	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	240	LEU	0	-0.029	-0.041	39.346	0.000	0.000	0.000	0.000	0.000	0.000
166	A	241	SER	0	-0.038	-0.041	41.067	0.001	0.001	0.000	0.000	0.000	0.000
167	A	242	SER	0	0.029	0.009	38.906	0.001	0.001	0.000	0.000	0.000	0.000
168	A	243	ILE	0	-0.073	-0.007	36.662	0.001	0.001	0.000	0.000	0.000	0.000
169	A	244	LYS	1	0.893	0.965	35.891	0.000	0.000	0.000	0.000	0.000	0.000
170	A	245	PHE	0	0.003	-0.009	38.012	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	246	VAL	0	0.013	0.028	37.372	0.002	0.002	0.000	0.000	0.000	0.000
172	A	247	THR	0	-0.010	-0.026	39.773	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	248	ASP	-1	-0.832	-0.906	42.456	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	249	ARG	1	0.922	0.944	44.885	0.001	0.001	0.000	0.000	0.000	0.000
175	A	250	GLY	0	0.004	0.020	47.883	0.000	0.000	0.000	0.000	0.000	0.000
176	A	251	ALA	0	0.015	-0.012	49.704	0.000	0.000	0.000	0.000	0.000	0.000
177	A	252	ASN	0	-0.028	-0.031	50.402	0.001	0.001	0.000	0.000	0.000	0.000
178	A	253	VAL	0	0.048	0.030	44.255	0.000	0.000	0.000	0.000	0.000	0.000
179	A	254	VAL	0	0.037	0.039	47.449	0.000	0.000	0.000	0.000	0.000	0.000
180	A	255	LYS	1	0.940	0.965	49.164	0.007	0.007	0.000	0.000	0.000	0.000
181	A	256	SER	0	-0.115	-0.064	47.006	0.000	0.000	0.000	0.000	0.000	0.000
182	A	257	LEU	0	0.007	-0.004	43.304	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	258	ALA	0	0.005	0.013	47.282	0.001	0.001	0.000	0.000	0.000	0.000
184	A	259	ASN	0	-0.030	-0.001	49.340	0.001	0.001	0.000	0.000	0.000	0.000
185	A	260	ASN	0	-0.023	-0.012	43.641	0.000	0.000	0.000	0.000	0.000	0.000
186	A	261	ILE	0	0.046	0.036	41.719	0.001	0.001	0.000	0.000	0.000	0.000
187	A	262	ARG	1	0.860	0.908	43.008	0.002	0.002	0.000	0.000	0.000	0.000
188	A	263	ILE	0	-0.024	0.002	39.836	0.001	0.001	0.000	0.000	0.000	0.000
189	A	264	ASN	0	-0.016	-0.027	42.961	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	265	CYM	-1	-0.888	-0.801	41.164	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	266	SER	0	0.062	0.004	40.565	0.001	0.001	0.000	0.000	0.000	0.000
192	A	267	SER	0	0.003	-0.006	39.008	0.001	0.001	0.000	0.000	0.000	0.000
193	A	268	HIS	0	0.059	-0.003	41.608	0.000	0.000	0.000	0.000	0.000	0.000
194	A	269	LEU	0	-0.028	-0.009	44.805	0.000	0.000	0.000	0.000	0.000	0.000
195	A	270	LEU	0	0.034	0.026	42.789	0.000	0.000	0.000	0.000	0.000	0.000
196	A	271	SER	0	-0.022	-0.036	45.220	0.000	0.000	0.000	0.000	0.000	0.000
197	A	272	ASN	0	-0.005	-0.010	46.889	0.000	0.000	0.000	0.000	0.000	0.000
198	A	273	VAL	0	0.005	0.018	49.028	0.000	0.000	0.000	0.000	0.000	0.000
199	A	274	LEU	0	-0.026	-0.014	46.532	0.000	0.000	0.000	0.000	0.000	0.000
200	A	275	GLU	-1	-0.978	-0.994	50.704	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	276	ASN	0	0.041	0.016	52.616	0.000	0.000	0.000	0.000	0.000	0.000
202	A	277	SER	0	0.027	0.017	53.706	0.000	0.000	0.000	0.000	0.000	0.000
203	A	278	PHE	0	-0.057	-0.033	51.252	0.000	0.000	0.000	0.000	0.000	0.000
204	A	279	GLU	-1	-0.970	-0.976	56.348	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	280	GLU	-1	-0.861	-0.931	58.605	0.002	0.002	0.000	0.000	0.000	0.000
206	A	281	THR	0	-0.019	0.006	58.679	0.001	0.001	0.000	0.000	0.000	0.000
207	A	282	PRO	0	0.005	0.003	61.199	0.000	0.000	0.000	0.000	0.000	0.000
208	A	283	GLU	-1	-0.846	-0.935	63.271	0.002	0.002	0.000	0.000	0.000	0.000
209	A	284	LEU	0	-0.005	-0.022	57.146	0.000	0.000	0.000	0.000	0.000	0.000
210	A	285	ASN	0	0.039	0.013	59.693	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	286	MET	0	-0.014	0.011	60.821	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	287	PRO	0	0.019	0.009	59.878	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.028	0.031	56.028	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	289	LEU	0	-0.001	-0.017	58.634	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	290	ALA	0	0.005	0.014	61.279	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	291	CYS	0	-0.009	-0.013	56.654	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	292	LYS	1	0.955	0.967	54.691	0.004	0.004	0.000	0.000	0.000	0.000
218	A	293	ASN	0	-0.013	0.000	58.587	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	294	ILE	0	0.051	0.036	58.357	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	295	VAL	0	0.011	0.017	54.593	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	296	LYS	1	0.895	0.944	57.248	0.006	0.006	0.000	0.000	0.000	0.000
222	A	297	TYR	0	0.015	-0.002	59.761	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	298	PHE	0	0.061	0.016	56.212	0.000	0.000	0.000	0.000	0.000	0.000
224	A	299	LYS	1	0.883	0.953	55.590	0.010	0.010	0.000	0.000	0.000	0.000
225	A	300	LYS	1	0.919	0.957	57.665	0.007	0.007	0.000	0.000	0.000	0.000
226	A	301	ALA	0	0.008	0.011	60.742	0.000	0.000	0.000	0.000	0.000	0.000
227	A	302	ASN	0	-0.054	-0.019	57.182	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	303	LEU	0	0.048	0.007	56.058	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	304	GLN	0	0.065	0.043	52.352	0.000	0.000	0.000	0.000	0.000	0.000
230	A	305	HIS	0	0.000	0.004	50.250	0.000	0.000	0.000	0.000	0.000	0.000
231	A	306	ARG	1	0.942	0.939	50.558	0.009	0.009	0.000	0.000	0.000	0.000
232	A	307	LEU	0	-0.019	0.007	52.020	0.001	0.001	0.000	0.000	0.000	0.000
233	A	308	ARG	1	0.912	0.968	44.908	0.014	0.014	0.000	0.000	0.000	0.000
234	A	309	SER	0	0.058	0.013	46.134	0.001	0.001	0.000	0.000	0.000	0.000
235	A	310	SER	0	-0.043	-0.032	41.536	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	311	LEU	0	-0.057	-0.014	40.795	0.000	0.000	0.000	0.000	0.000	0.000
237	A	312	LYS	1	0.914	0.956	35.123	0.011	0.011	0.000	0.000	0.000	0.000
238	A	313	SER	0	-0.020	-0.009	38.847	0.001	0.001	0.000	0.000	0.000	0.000
239	A	314	GLU	-1	-0.930	-0.984	34.715	0.000	0.000	0.000	0.000	0.000	0.000
240	A	315	CYS	0	-0.069	-0.004	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	316	PRO	0	0.027	0.023	38.994	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	317	THR	0	0.031	-0.008	40.826	0.001	0.001	0.000	0.000	0.000	0.000
243	A	318	ARG	1	0.755	0.859	40.202	0.013	0.013	0.000	0.000	0.000	0.000
244	A	319	TRP	0	0.014	0.004	41.363	0.001	0.001	0.000	0.000	0.000	0.000
245	A	320	ASN	0	0.057	0.038	43.801	0.002	0.002	0.000	0.000	0.000	0.000
246	A	321	SER	0	0.018	0.005	46.604	0.000	0.000	0.000	0.000	0.000	0.000
247	A	322	THR	0	0.011	0.008	49.502	0.000	0.000	0.000	0.000	0.000	0.000
248	A	323	TYR	0	0.069	0.028	43.325	0.000	0.000	0.000	0.000	0.000	0.000
249	A	324	THR	0	0.022	0.008	44.983	0.000	0.000	0.000	0.000	0.000	0.000
250	A	325	MET	0	-0.029	0.018	47.564	0.000	0.000	0.000	0.000	0.000	0.000
251	A	326	LEU	0	0.015	-0.005	51.036	0.000	0.000	0.000	0.000	0.000	0.000
252	A	327	ARG	1	0.923	0.955	43.800	0.001	0.001	0.000	0.000	0.000	0.000
253	A	328	SER	0	-0.065	-0.034	49.358	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	329	ILE	0	-0.030	-0.012	50.518	0.000	0.000	0.000	0.000	0.000	0.000
255	A	330	LEU	0	-0.010	-0.013	50.691	0.000	0.000	0.000	0.000	0.000	0.000
256	A	331	ASP	-1	-0.802	-0.875	47.141	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	332	ASN	0	-0.082	-0.042	49.990	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	333	TRP	0	0.047	0.020	53.086	0.000	0.000	0.000	0.000	0.000	0.000
259	A	334	GLU	-1	-0.873	-0.952	56.170	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	335	SER	0	-0.016	-0.015	55.058	0.000	0.000	0.000	0.000	0.000	0.000
261	A	336	VAL	0	-0.027	-0.016	56.162	0.000	0.000	0.000	0.000	0.000	0.000
262	A	337	ILE	0	-0.012	-0.004	58.659	0.000	0.000	0.000	0.000	0.000	0.000
263	A	338	GLN	0	0.006	0.018	60.800	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	339	ILE	0	-0.017	0.000	58.723	0.000	0.000	0.000	0.000	0.000	0.000
265	A	340	LEU	0	-0.026	-0.023	62.058	0.000	0.000	0.000	0.000	0.000	0.000
266	A	341	SER	0	-0.036	-0.015	64.376	0.000	0.000	0.000	0.000	0.000	0.000
267	A	342	GLU	-1	-0.974	-0.974	63.610	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	343	ALA	0	-0.032	-0.011	65.472	0.000	0.000	0.000	0.000	0.000	0.000
269	A	344	GLY	0	-0.014	-0.001	67.476	0.000	0.000	0.000	0.000	0.000	0.000
270	A	345	GLU	-1	-0.882	-0.950	66.072	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	346	THR	0	0.043	0.004	66.657	0.000	0.000	0.000	0.000	0.000	0.000
272	A	347	GLN	0	0.007	0.006	67.867	0.000	0.000	0.000	0.000	0.000	0.000
273	A	348	ARG	1	0.750	0.875	63.820	0.006	0.006	0.000	0.000	0.000	0.000
274	A	349	ILE	0	0.007	0.008	62.296	0.000	0.000	0.000	0.000	0.000	0.000
275	A	350	VAL	0	0.012	0.008	64.491	0.000	0.000	0.000	0.000	0.000	0.000
276	A	351	HIS	0	0.020	-0.001	65.224	0.000	0.000	0.000	0.000	0.000	0.000
277	A	352	ILE	0	-0.050	-0.004	59.808	0.000	0.000	0.000	0.000	0.000	0.000
278	A	353	ASN	0	0.071	0.059	61.338	0.000	0.000	0.000	0.000	0.000	0.000
279	A	354	LYS	1	0.998	0.986	55.498	0.000	0.000	0.000	0.000	0.000	0.000
280	A	355	SER	0	0.004	-0.009	56.859	0.000	0.000	0.000	0.000	0.000	0.000
281	A	356	ILE	0	0.068	0.039	56.683	0.001	0.001	0.000	0.000	0.000	0.000
282	A	357	ILE	0	0.000	-0.006	53.883	0.000	0.000	0.000	0.000	0.000	0.000
283	A	358	GLN	0	-0.034	-0.033	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	359	THR	0	0.007	0.005	51.793	0.001	0.001	0.000	0.000	0.000	0.000
285	A	360	MET	0	-0.029	-0.001	51.964	0.000	0.000	0.000	0.000	0.000	0.000
286	A	361	VAL	0	-0.042	-0.024	48.509	0.000	0.000	0.000	0.000	0.000	0.000
287	A	362	ASN	0	0.033	0.028	47.600	0.000	0.000	0.000	0.000	0.000	0.000
288	A	363	ILE	0	0.013	0.000	47.150	0.001	0.001	0.000	0.000	0.000	0.000
289	A	364	LEU	0	-0.034	-0.023	46.897	0.000	0.000	0.000	0.000	0.000	0.000
290	A	365	ASP	-1	-0.939	-0.959	42.238	0.008	0.008	0.000	0.000	0.000	0.000
291	A	366	GLY	0	0.024	0.028	42.466	0.001	0.001	0.000	0.000	0.000	0.000
292	A	367	PHE	0	-0.023	-0.036	42.725	0.001	0.001	0.000	0.000	0.000	0.000
293	A	368	GLU	-1	-0.763	-0.872	39.180	0.001	0.001	0.000	0.000	0.000	0.000
294	A	369	ARG	1	0.859	0.912	32.843	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	370	ILE	0	0.021	0.015	36.861	0.001	0.001	0.000	0.000	0.000	0.000
296	A	371	PHE	0	0.004	-0.008	37.992	0.000	0.000	0.000	0.000	0.000	0.000
297	A	372	LYS	1	0.928	0.973	30.312	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	373	GLU	-1	-0.878	-0.927	32.659	0.024	0.024	0.000	0.000	0.000	0.000
299	A	374	LEU	0	-0.039	-0.023	33.831	0.000	0.000	0.000	0.000	0.000	0.000
300	A	375	GLN	0	0.005	0.012	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	376	THR	0	-0.008	0.020	28.494	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	377	CYS	0	-0.040	-0.036	28.512	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	378	SER	0	-0.007	0.011	23.801	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	379	SER	0	0.013	0.002	24.704	0.006	0.006	0.000	0.000	0.000	0.000
305	A	380	PRO	0	0.022	0.008	27.249	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	381	SER	0	0.074	0.047	30.549	0.002	0.002	0.000	0.000	0.000	0.000
307	A	382	LEU	0	-0.004	0.004	33.667	0.001	0.001	0.000	0.000	0.000	0.000
308	A	383	CYS	0	0.000	-0.002	34.071	0.000	0.000	0.000	0.000	0.000	0.000
309	A	384	PHE	0	0.025	-0.003	32.085	0.001	0.001	0.000	0.000	0.000	0.000
310	A	385	VAL	0	0.001	0.019	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	386	VAL	0	0.031	0.017	40.592	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	387	PRO	0	0.026	0.011	38.871	0.000	0.000	0.000	0.000	0.000	0.000
313	A	388	SER	0	-0.010	-0.007	39.634	0.000	0.000	0.000	0.000	0.000	0.000
314	A	389	ILE	0	-0.003	0.007	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	390	LEU	0	-0.022	-0.014	44.011	0.000	0.000	0.000	0.000	0.000	0.000
316	A	391	LYS	1	0.892	0.956	41.185	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	392	VAL	0	-0.023	-0.011	44.742	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	393	LYS	1	0.897	0.937	47.101	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	394	GLU	-1	-0.849	-0.910	44.939	0.019	0.019	0.000	0.000	0.000	0.000
320	A	395	ILE	0	-0.036	-0.011	44.256	0.000	0.000	0.000	0.000	0.000	0.000
321	A	396	CYS	0	-0.117	-0.057	48.568	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	397	SER	0	0.002	0.001	51.607	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	398	PRO	0	-0.051	-0.040	53.711	0.000	0.000	0.000	0.000	0.000	0.000
324	A	399	ASP	-1	-0.811	-0.894	55.033	0.011	0.011	0.000	0.000	0.000	0.000
325	A	400	VAL	0	-0.050	-0.035	57.582	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	401	GLY	0	-0.023	0.000	58.981	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	402	ASP	-1	-0.848	-0.902	56.578	0.008	0.008	0.000	0.000	0.000	0.000
328	A	403	VAL	0	-0.022	-0.011	59.295	0.000	0.000	0.000	0.000	0.000	0.000
329	A	404	ALA	0	0.059	-0.007	60.969	0.000	0.000	0.000	0.000	0.000	0.000
330	A	405	ASP	-1	-0.880	-0.947	61.186	0.003	0.003	0.000	0.000	0.000	0.000
331	A	406	ILE	0	-0.051	-0.027	55.781	0.000	0.000	0.000	0.000	0.000	0.000
332	A	407	ALA	0	0.053	0.036	57.575	0.000	0.000	0.000	0.000	0.000	0.000
333	A	408	LYS	1	0.905	0.946	59.204	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	409	LEU	0	0.019	0.026	53.839	0.000	0.000	0.000	0.000	0.000	0.000
335	A	410	LYS	1	0.850	0.914	52.734	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	411	VAL	0	0.014	0.015	55.297	0.000	0.000	0.000	0.000	0.000	0.000
337	A	412	ASN	0	-0.041	-0.041	57.578	0.000	0.000	0.000	0.000	0.000	0.000
338	A	413	ILE	0	0.013	0.007	50.756	0.000	0.000	0.000	0.000	0.000	0.000
339	A	414	ILE	0	-0.024	-0.009	52.916	0.000	0.000	0.000	0.000	0.000	0.000
340	A	415	LYS	1	0.883	0.956	54.063	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	416	ASN	0	-0.002	-0.046	53.551	0.000	0.000	0.000	0.000	0.000	0.000
342	A	417	VAL	0	-0.020	0.000	49.036	0.000	0.000	0.000	0.000	0.000	0.000
343	A	418	ARG	1	0.845	0.927	50.946	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	419	ILE	0	-0.019	-0.030	53.386	0.000	0.000	0.000	0.000	0.000	0.000
345	A	420	ILE	0	-0.010	0.021	50.342	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	421	TRP	0	0.018	-0.010	42.520	0.000	0.000	0.000	0.000	0.000	0.000
347	A	422	GLU	-1	-0.882	-0.961	48.726	0.009	0.009	0.000	0.000	0.000	0.000
348	A	423	GLU	-1	-0.887	-0.925	49.840	0.005	0.005	0.000	0.000	0.000	0.000
349	A	424	ASN	0	-0.121	-0.048	48.943	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	425	LEU	0	-0.027	0.016	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	426	SER	0	0.013	-0.014	44.508	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	427	ILE	0	0.029	-0.003	44.750	0.001	0.001	0.000	0.000	0.000	0.000
353	A	428	TRP	0	0.074	0.033	38.905	0.002	0.002	0.000	0.000	0.000	0.000
354	A	429	HIS	0	0.086	0.047	40.690	0.002	0.002	0.000	0.000	0.000	0.000
355	A	430	TYR	0	0.015	-0.009	41.434	0.001	0.001	0.000	0.000	0.000	0.000
356	A	431	THR	0	0.022	0.004	39.703	0.002	0.002	0.000	0.000	0.000	0.000
357	A	432	ALA	0	0.014	0.010	36.975	0.002	0.002	0.000	0.000	0.000	0.000
358	A	433	PHE	0	-0.007	-0.022	37.336	0.002	0.002	0.000	0.000	0.000	0.000
359	A	434	PHE	0	0.017	0.018	39.176	0.002	0.002	0.000	0.000	0.000	0.000
360	A	435	PHE	0	0.004	0.001	35.361	0.002	0.002	0.000	0.000	0.000	0.000
361	A	436	TYR	0	0.053	0.035	32.351	0.003	0.003	0.000	0.000	0.000	0.000
362	A	437	PRO	0	0.034	0.004	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	438	PRO	0	-0.009	0.002	33.913	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	439	ALA	0	-0.010	-0.009	36.974	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	440	LEU	0	-0.047	-0.013	38.978	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	441	HIS	0	-0.042	-0.014	41.355	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	442	MET	0	-0.052	-0.008	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	443	GLN	0	-0.009	-0.011	45.232	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	444	GLN	0	-0.006	0.004	42.122	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	445	GLU	-1	-0.848	-0.940	47.750	0.015	0.015	0.000	0.000	0.000	0.000
371	A	446	LYS	1	0.859	0.943	47.990	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	447	VAL	0	0.046	0.022	46.533	0.000	0.000	0.000	0.000	0.000	0.000
373	A	448	ALA	0	0.003	0.009	48.018	0.000	0.000	0.000	0.000	0.000	0.000
374	A	449	GLN	0	0.095	0.034	49.521	0.000	0.000	0.000	0.000	0.000	0.000
375	A	450	ILE	0	-0.027	-0.008	43.395	0.000	0.000	0.000	0.000	0.000	0.000
376	A	451	LYS	1	0.879	0.953	45.081	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	452	GLU	-1	-0.944	-0.964	46.270	0.010	0.010	0.000	0.000	0.000	0.000
378	A	453	PHE	0	0.014	-0.011	41.289	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	454	CYS	0	-0.037	-0.025	41.848	0.000	0.000	0.000	0.000	0.000	0.000
380	A	455	LEU	0	0.003	-0.007	42.614	0.000	0.000	0.000	0.000	0.000	0.000
381	A	456	SER	0	0.019	0.026	44.807	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	457	LYS	1	0.885	0.946	40.471	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	458	MET	0	-0.089	-0.030	39.144	0.000	0.000	0.000	0.000	0.000	0.000
384	A	459	GLU	-1	-0.919	-0.958	40.971	0.012	0.012	0.000	0.000	0.000	0.000
385	A	460	ASP	-1	-0.833	-0.916	42.149	0.005	0.005	0.000	0.000	0.000	0.000
386	A	461	LEU	0	-0.012	-0.004	34.983	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	462	GLU	-1	-0.938	-0.972	39.629	0.015	0.015	0.000	0.000	0.000	0.000
388	A	463	LEU	0	-0.026	-0.011	41.237	0.000	0.000	0.000	0.000	0.000	0.000
389	A	464	ILE	0	0.055	0.028	38.179	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	465	ASN	0	-0.026	-0.010	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	466	ARG	1	0.965	0.989	39.306	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	467	MET	0	0.055	0.021	42.644	0.000	0.000	0.000	0.000	0.000	0.000
393	A	468	SER	0	-0.036	-0.028	38.102	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	469	SER	0	-0.070	-0.032	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	470	PHE	0	-0.058	-0.015	40.626	0.000	0.000	0.000	0.000	0.000	0.000
396	A	471	ASN	0	-0.089	-0.043	40.093	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	472	GLU	-1	-0.921	-0.963	42.605	0.000	0.000	0.000	0.000	0.000	0.000
398	A	473	LEU	0	-0.096	-0.026	39.192	0.000	0.000	0.000	0.000	0.000	0.000
399	A	474	SER	0	-0.002	-0.014	41.794	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	475	ALA	0	0.013	0.016	43.820	0.000	0.000	0.000	0.000	0.000	0.000
401	A	476	THR	0	-0.073	-0.053	43.842	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	477	GLN	0	0.014	0.014	36.015	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	478	LEU	0	-0.023	-0.007	36.064	0.001	0.001	0.000	0.000	0.000	0.000
404	A	479	ASN	0	0.040	0.011	36.955	0.000	0.000	0.000	0.000	0.000	0.000
405	A	480	GLN	0	-0.056	-0.032	30.907	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	481	NME	0	-0.025	-0.001	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	496	ACE	0	-0.033	-0.030	28.708	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	497	ASP	-1	-0.878	-0.952	27.597	0.076	0.076	0.000	0.000	0.000	0.000
409	A	498	ILE	0	-0.080	-0.005	28.756	0.000	0.000	0.000	0.000	0.000	0.000
410	A	499	SER	0	0.055	0.027	27.473	0.006	0.006	0.000	0.000	0.000	0.000
411	A	500	THR	0	0.055	0.008	26.100	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	501	THR	0	-0.007	-0.011	27.762	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	502	SER	0	0.018	0.007	30.174	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	503	PHE	0	-0.023	-0.008	31.159	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	504	PHE	0	0.011	-0.010	28.992	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	505	PHE	0	-0.036	-0.002	31.217	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	506	PRO	0	0.058	0.045	35.492	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	507	GLN	0	0.041	0.019	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	508	LEU	0	0.040	0.004	36.074	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	509	THR	0	-0.001	-0.001	34.605	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	510	GLN	0	-0.046	-0.029	36.589	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	511	ASN	0	0.005	-0.004	39.896	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	512	ASN	0	0.020	-0.004	35.088	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	513	SER	0	-0.096	-0.034	37.582	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	514	ARG	1	0.896	0.941	39.098	-0.033	-0.033	0.000	0.000	0.000	0.000
426	A	515	GLU	-1	-0.940	-0.944	40.744	0.028	0.028	0.000	0.000	0.000	0.000
427	A	516	PRO	0	-0.042	-0.012	41.169	0.000	0.000	0.000	0.000	0.000	0.000
428	A	517	PRO	0	-0.038	-0.026	39.052	0.001	0.001	0.000	0.000	0.000	0.000
429	A	518	VAL	0	0.048	0.038	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	519	CYS	0	-0.011	0.005	41.239	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	520	PRO	0	0.077	0.006	41.976	0.001	0.001	0.000	0.000	0.000	0.000
432	A	521	SER	0	0.065	0.013	42.923	0.000	0.000	0.000	0.000	0.000	0.000
433	A	522	ASP	-1	-0.875	-0.935	43.424	0.025	0.025	0.000	0.000	0.000	0.000
434	A	523	GLU	-1	-0.797	-0.903	37.412	0.029	0.029	0.000	0.000	0.000	0.000
435	A	524	PHE	0	0.009	-0.006	40.448	0.001	0.001	0.000	0.000	0.000	0.000
436	A	525	GLU	-1	-0.796	-0.891	42.390	0.022	0.022	0.000	0.000	0.000	0.000
437	A	526	PHE	0	-0.060	-0.038	39.785	0.001	0.001	0.000	0.000	0.000	0.000
438	A	527	TYR	0	0.007	-0.010	36.055	0.002	0.002	0.000	0.000	0.000	0.000
439	A	528	ARG	1	0.876	0.918	39.617	-0.021	-0.021	0.000	0.000	0.000	0.000
440	A	529	LYS	1	0.847	0.939	42.269	-0.031	-0.031	0.000	0.000	0.000	0.000
441	A	530	GLU	-1	-0.905	-0.934	36.150	0.046	0.046	0.000	0.000	0.000	0.000
442	A	531	ILE	0	-0.015	-0.001	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	532	VAL	0	-0.024	-0.016	33.240	0.003	0.003	0.000	0.000	0.000	0.000
444	A	533	ILE	0	0.001	-0.004	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	534	LEU	0	0.005	0.007	33.433	0.002	0.002	0.000	0.000	0.000	0.000
446	A	535	SER	0	-0.019	-0.018	29.033	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	536	GLU	-1	-0.945	-0.989	28.904	0.062	0.062	0.000	0.000	0.000	0.000
448	A	537	ASP	-1	-0.906	-0.934	25.034	0.090	0.090	0.000	0.000	0.000	0.000
449	A	538	PHE	0	-0.017	-0.005	26.159	0.003	0.003	0.000	0.000	0.000	0.000
450	A	539	LYS	1	0.949	0.975	20.987	-0.107	-0.107	0.000	0.000	0.000	0.000
451	A	540	VAL	0	0.009	-0.004	27.042	0.002	0.002	0.000	0.000	0.000	0.000
452	A	541	MET	0	0.000	0.011	25.412	0.000	0.000	0.000	0.000	0.000	0.000
453	A	542	GLU	-1	-0.881	-0.961	21.403	0.095	0.095	0.000	0.000	0.000	0.000
454	A	543	TRP	0	0.004	0.013	25.041	0.002	0.002	0.000	0.000	0.000	0.000
455	A	544	TRP	0	0.007	-0.014	28.278	0.001	0.001	0.000	0.000	0.000	0.000
456	A	545	ASN	0	-0.003	0.001	22.606	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	546	LEU	0	-0.057	-0.021	23.833	0.002	0.002	0.000	0.000	0.000	0.000
458	A	547	ASN	0	-0.057	-0.035	26.339	0.001	0.001	0.000	0.000	0.000	0.000
459	A	548	SER	0	0.041	0.013	27.142	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	549	LYS	1	0.892	0.944	26.701	-0.055	-0.055	0.000	0.000	0.000	0.000
461	A	550	LYS	1	0.954	0.990	31.447	-0.048	-0.048	0.000	0.000	0.000	0.000
462	A	551	TYR	0	-0.042	-0.016	33.280	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	552	PRO	0	0.017	0.028	33.072	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	553	LYS	1	0.850	0.898	33.755	-0.022	-0.022	0.000	0.000	0.000	0.000
465	A	554	LEU	0	0.021	0.009	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	555	SER	0	-0.021	-0.019	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	556	LYS	1	0.932	0.981	31.661	-0.018	-0.018	0.000	0.000	0.000	0.000
468	A	557	LEU	0	0.013	0.020	32.754	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	558	ALA	0	0.011	0.003	33.236	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	559	LEU	0	-0.020	-0.010	27.370	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	560	SER	0	0.023	0.019	30.765	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	561	LEU	0	-0.056	-0.003	32.399	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	562	LEU	0	-0.041	-0.038	31.580	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	563	SER	0	-0.056	-0.043	29.620	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	564	ILE	0	-0.048	-0.010	31.009	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	565	PRO	0	-0.027	-0.016	31.860	0.003	0.003	0.000	0.000	0.000	0.000
477	A	566	ALA	0	0.010	0.000	34.187	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	567	SER	0	0.009	-0.024	36.023	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	568	SER	0	-0.023	-0.088	36.268	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	569	ALA	0	0.026	0.004	36.816	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	570	ALA	0	0.019	0.024	31.866	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	571	SER	0	0.028	0.033	30.321	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	572	GLU	-1	-0.795	-0.894	31.884	-0.019	-0.019	0.000	0.000	0.000	0.000
484	A	573	ARG	1	0.955	0.987	29.471	0.012	0.012	0.000	0.000	0.000	0.000
485	A	574	THR	0	0.002	-0.007	28.057	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	575	PHE	0	0.043	0.003	30.053	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	576	SER	0	-0.052	-0.026	33.571	0.000	0.000	0.000	0.000	0.000	0.000
488	A	577	LEU	0	-0.058	-0.024	27.633	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	578	ALA	0	-0.004	0.011	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	579	GLY	0	0.083	0.034	32.904	0.000	0.000	0.000	0.000	0.000	0.000
491	A	580	ASN	0	-0.001	0.012	32.171	0.001	0.001	0.000	0.000	0.000	0.000
492	A	581	ILE	0	0.009	-0.007	31.453	0.000	0.000	0.000	0.000	0.000	0.000
493	A	582	ILE	0	-0.013	0.014	35.571	0.000	0.000	0.000	0.000	0.000	0.000
494	A	583	THR	0	-0.067	-0.048	38.001	0.002	0.002	0.000	0.000	0.000	0.000
495	A	584	GLU	-1	-0.930	-0.951	39.710	-0.031	-0.031	0.000	0.000	0.000	0.000
496	A	585	LYS	1	0.999	0.983	40.740	0.028	0.028	0.000	0.000	0.000	0.000
497	A	586	ARG	1	0.829	0.897	37.968	0.045	0.045	0.000	0.000	0.000	0.000
498	A	587	ASN	0	-0.006	-0.015	36.370	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	588	ARG	1	0.935	1.006	36.613	0.032	0.032	0.000	0.000	0.000	0.000
500	A	589	ILE	0	0.008	0.012	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	590	GLY	0	-0.008	-0.008	37.030	0.003	0.003	0.000	0.000	0.000	0.000
502	A	591	GLN	0	0.021	-0.018	36.855	0.000	0.000	0.000	0.000	0.000	0.000
503	A	592	GLN	0	0.028	0.002	36.380	0.001	0.001	0.000	0.000	0.000	0.000
504	A	593	THR	0	0.015	-0.001	32.930	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	594	VAL	0	0.024	0.030	32.065	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	595	ASP	-1	-0.787	-0.904	32.130	-0.042	-0.042	0.000	0.000	0.000	0.000
507	A	596	SER	0	-0.049	-0.026	29.823	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	597	LEU	0	-0.020	-0.009	27.739	-0.006	-0.006	0.000	0.000	0.000	0.000
509	A	598	LEU	0	0.006	-0.006	27.103	-0.005	-0.005	0.000	0.000	0.000	0.000
510	A	599	PHE	0	0.034	0.035	25.678	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	600	LEU	0	0.003	0.003	22.800	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	601	ASN	0	-0.060	-0.022	22.678	-0.007	-0.007	0.000	0.000	0.000	0.000
513	A	602	SER	0	0.014	0.011	22.560	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	603	PHE	0	0.053	0.023	18.500	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	604	TYR	0	-0.024	-0.044	18.317	-0.010	-0.010	0.000	0.000	0.000	0.000
516	A	605	LYS	1	0.862	0.926	17.615	0.028	0.028	0.000	0.000	0.000	0.000
517	A	606	ASN	0	-0.048	-0.028	18.749	0.017	0.017	0.000	0.000	0.000	0.000
518	A	607	PHE	0	-0.030	-0.017	17.124	0.005	0.005	0.000	0.000	0.000	0.000
519	A	608	CYS	0	-0.162	-0.063	13.948	-0.042	-0.042	0.000	0.000	0.000	0.000
520	A	609	LYS	0	0.070	0.050	8.081	0.201	0.201	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:SER )