FMO DATABASE

FMODB ID: YQKZ2

Calculation Name: 3HSI-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HSI

Chain ID: A

ChEMBL ID:

UniProt ID: P44704

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	453
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9376421.653414
FMO2-HF: Nuclear repulsion	9194311.976439
FMO2-HF: Total energy	-182109.676975
FMO2-MP2: Total energy	-182651.992612

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:ACE )

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

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.
3.64	5.925	0.461	-1.116	-1.629	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	LYS	1	1.016	1.028	3.868	-0.078	1.026	-0.005	-0.542	-0.557	-0.001
4	A	6	THR	0	0.046	0.012	2.617	-0.106	0.554	0.357	-0.429	-0.587	-0.001
5	A	7	LYS	1	0.921	0.968	3.125	2.893	3.347	0.109	-0.140	-0.423	0.000
6	A	8	ARG	1	0.889	0.927	5.214	0.484	0.551	0.000	-0.005	-0.062	0.000
7	A	9	ALA	0	-0.029	0.000	7.388	0.118	0.118	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.903	-0.957	8.122	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.029	-0.010	9.571	0.021	0.021	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.052	-0.046	11.627	0.002	0.002	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.010	0.000	12.430	0.024	0.024	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.005	-0.004	13.032	0.033	0.033	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.049	-0.032	15.896	0.016	0.016	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.011	0.017	17.864	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	PRO	0	0.002	0.019	19.992	0.004	0.004	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.001	0.005	19.740	0.008	0.008	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.039	0.022	25.128	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.023	-0.012	28.751	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.018	-0.024	29.577	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.012	-0.003	31.458	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.041	0.004	32.815	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.953	-0.974	33.801	0.015	0.015	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.017	0.010	35.014	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.022	-0.013	30.356	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.901	-0.948	34.603	0.021	0.021	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.068	-0.038	29.042	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.005	0.008	34.901	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.007	-0.011	36.562	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.060	-0.047	38.585	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.047	0.021	40.048	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.070	0.037	41.367	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.844	-0.919	41.303	0.023	0.023	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.021	0.003	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.822	0.887	41.648	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.017	-0.010	45.037	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.005	-0.018	41.929	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.021	-0.004	41.741	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.008	0.003	44.669	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.894	-0.938	46.901	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.010	0.003	41.833	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.026	-0.009	46.111	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.805	0.856	48.228	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.098	-0.063	48.683	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.018	0.015	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.880	0.913	48.829	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.875	0.930	47.317	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.831	0.907	40.472	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.004	0.006	44.468	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.018	-0.020	40.384	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.011	0.014	40.176	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.026	0.014	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.042	0.001	37.297	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.009	0.011	35.871	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.038	-0.045	38.078	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	TRP	0	0.038	0.014	41.755	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.000	0.002	44.750	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	LYS	1	1.002	1.018	47.053	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.873	-0.939	48.181	0.013	0.013	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.795	-0.907	51.438	0.011	0.011	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.013	0.021	47.606	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.020	-0.004	48.113	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.037	-0.057	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.776	-0.848	51.388	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.035	-0.028	46.224	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.033	-0.010	49.610	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.789	-0.886	51.180	0.005	0.005	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.826	-0.887	50.807	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.028	-0.009	47.282	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.031	-0.012	51.381	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.882	0.969	54.797	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.055	0.041	51.784	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.885	0.964	52.686	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.055	-0.029	54.689	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.929	-0.975	57.483	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.117	-0.063	54.375	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.050	0.013	55.005	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	HIS	0	-0.017	-0.015	54.266	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.037	0.010	49.289	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.823	-0.879	46.164	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.017	0.001	47.066	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.848	0.923	43.902	0.007	0.007	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.020	0.023	43.279	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.010	-0.010	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.004	-0.005	40.173	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.792	-0.911	38.154	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.021	-0.005	40.143	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.097	-0.058	39.677	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.879	0.958	40.536	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.027	0.011	42.614	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.036	-0.014	45.591	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.836	0.912	40.619	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.008	-0.007	47.374	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.005	-0.013	44.174	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.000	0.017	43.564	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.006	-0.014	44.731	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.047	-0.036	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.842	-0.892	51.161	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.885	0.892	54.236	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.029	0.001	55.971	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.015	0.033	54.202	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.071	-0.027	49.574	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.033	-0.002	45.893	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.036	0.022	48.874	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.820	-0.910	50.390	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	TRP	0	-0.051	-0.016	49.334	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.002	-0.036	46.507	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	CYS	0	-0.006	0.004	52.522	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.978	-0.982	55.225	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.018	0.022	54.317	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.833	0.938	53.965	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.047	-0.037	56.802	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.055	-0.019	59.879	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.073	-0.067	56.267	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLN	0	-0.076	-0.007	60.213	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.006	-0.005	55.792	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.000	-0.011	60.258	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.928	-0.966	56.609	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.902	-0.939	58.440	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.001	0.014	53.054	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.037	-0.027	50.850	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	MET	0	-0.001	0.007	49.007	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	PHE	0	0.003	0.000	46.469	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.026	0.013	44.052	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.003	-0.011	43.298	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.044	0.014	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.028	-0.008	39.528	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.080	0.053	32.896	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.005	-0.009	33.785	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.020	0.002	36.937	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.920	0.949	38.610	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.683	-0.826	37.643	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.005	-0.010	35.571	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	PHE	0	-0.076	-0.057	33.189	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.018	0.017	32.813	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.045	-0.016	33.272	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.014	-0.005	33.256	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	HIS	0	-0.034	-0.015	30.780	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.017	-0.003	31.023	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.862	0.950	31.365	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.069	0.033	33.093	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.049	-0.020	35.177	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.002	-0.006	37.362	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	PHE	0	0.052	0.015	39.885	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.743	-0.854	42.830	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.866	-0.939	40.640	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.042	-0.039	39.206	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.002	0.005	33.850	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.011	0.001	36.822	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.014	-0.021	29.069	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.036	-0.004	33.340	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.047	-0.023	32.731	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.036	-0.008	33.353	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.030	-0.016	37.063	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.027	0.032	39.613	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.008	-0.006	42.420	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	ASN	0	0.069	0.004	45.173	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.040	-0.006	42.284	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.013	-0.021	36.493	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.003	0.000	41.692	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	HIS	0	-0.062	-0.015	44.420	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.000	0.022	46.009	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.017	-0.021	49.152	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.902	-0.945	49.756	0.020	0.020	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.887	0.962	44.739	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.053	-0.065	39.461	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.854	0.913	36.290	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.021	-0.006	35.053	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.751	-0.885	33.402	0.032	0.032	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.757	0.842	26.666	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.058	0.020	33.307	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.012	0.010	30.742	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.948	0.989	34.032	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.014	0.001	31.031	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.001	0.020	35.422	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.031	-0.001	33.981	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.070	0.035	36.644	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.713	-0.781	33.399	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.003	0.005	30.711	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.012	-0.008	33.811	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.863	-0.935	37.009	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.068	-0.025	31.850	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.035	-0.036	32.063	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.019	0.010	34.714	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.005	-0.002	36.044	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.006	0.031	31.052	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.038	-0.017	34.956	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.083	-0.079	37.558	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.917	-0.941	36.358	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.003	-0.005	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.088	-0.039	34.213	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.005	0.007	37.317	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.779	-0.874	39.964	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.021	-0.026	41.740	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.044	0.000	43.428	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.072	-0.060	41.113	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.049	-0.011	40.807	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.005	-0.008	43.677	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.045	0.033	46.738	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.052	-0.065	45.123	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.799	-0.903	49.345	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.041	0.024	52.506	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.028	-0.009	54.973	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.070	-0.032	56.365	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.848	0.937	49.643	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.025	0.035	49.075	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.977	0.963	49.951	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.014	0.008	44.223	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.917	0.944	46.327	0.006	0.006	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.910	-0.955	48.425	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.090	0.073	45.082	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.941	0.971	42.858	0.012	0.012	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.079	-0.049	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	ASN	0	0.075	0.036	41.801	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.050	0.042	38.762	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.879	0.934	37.482	0.018	0.018	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.022	-0.007	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.049	0.010	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.830	0.911	30.076	0.015	0.015	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.886	0.932	32.314	0.040	0.040	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.873	-0.928	31.931	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.078	0.042	31.886	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.087	-0.055	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	GLN	0	-0.119	-0.052	27.542	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.038	-0.026	28.209	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.003	0.023	30.170	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.955	-0.974	26.758	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.008	0.006	27.932	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.042	0.023	28.505	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.046	-0.021	27.312	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.923	0.947	31.094	0.016	0.016	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.101	-0.114	32.223	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.041	-0.009	26.672	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.004	0.008	25.327	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.905	0.958	20.181	0.105	0.105	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.051	-0.023	17.061	0.002	0.002	0.000	0.000	0.000	0.000
236	A	238	PRO	0	0.025	0.031	21.044	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.013	-0.020	23.333	0.006	0.006	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.018	-0.012	25.645	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.010	0.009	26.001	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.021	0.001	25.093	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.004	-0.003	25.605	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.011	-0.023	22.891	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	245	PRO	0	-0.018	0.006	24.745	0.005	0.005	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.024	0.005	21.221	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.048	0.001	25.010	0.008	0.008	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.002	0.000	24.609	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.000	0.011	25.497	0.007	0.007	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.003	0.016	26.293	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.026	-0.026	22.643	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.069	-0.033	21.197	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.015	0.004	20.654	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	ASN	0	0.031	0.031	20.957	0.005	0.005	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.813	-0.911	19.784	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.030	0.030	19.416	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.017	-0.027	19.318	0.017	0.017	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.029	0.008	15.463	0.027	0.027	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.060	0.044	14.726	0.008	0.008	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.027	-0.007	15.595	0.028	0.028	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.953	-0.996	12.940	0.019	0.019	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.750	-0.872	10.942	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.023	0.014	11.164	0.058	0.058	0.000	0.000	0.000	0.000
262	A	264	PHE	0	-0.016	-0.020	12.888	0.046	0.046	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.106	-0.063	6.815	0.093	0.093	0.000	0.000	0.000	0.000
264	A	266	GLN	0	0.022	0.007	7.006	0.205	0.205	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.011	0.043	9.833	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	268	GLN	0	-0.098	-0.062	9.358	0.118	0.118	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.853	0.919	12.504	-0.198	-0.198	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.874	0.927	15.711	-0.123	-0.123	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.023	0.029	15.607	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.007	0.022	17.933	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.019	-0.013	18.532	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.005	0.017	22.534	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.006	-0.019	24.960	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.030	0.028	26.979	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.026	0.001	28.993	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.024	0.030	22.908	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.034	-0.039	25.856	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.086	0.062	20.184	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	281	PRO	0	0.018	0.031	19.399	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.928	0.948	18.538	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	283	THR	0	0.025	0.026	14.387	0.034	0.034	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.068	0.028	14.177	0.030	0.030	0.000	0.000	0.000	0.000
283	A	285	GLN	0	-0.041	-0.015	15.735	0.029	0.029	0.000	0.000	0.000	0.000
284	A	286	HIS	0	-0.020	-0.008	10.282	0.048	0.048	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.904	0.944	10.407	-0.061	-0.061	0.000	0.000	0.000	0.000
286	A	288	ILE	0	0.053	0.034	12.045	0.065	0.065	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.012	-0.011	13.626	0.022	0.022	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.052	-0.027	7.391	0.051	0.051	0.000	0.000	0.000	0.000
289	A	291	LEU	0	-0.013	0.002	10.430	0.098	0.098	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.017	0.001	12.063	0.003	0.003	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.926	-0.949	11.691	0.310	0.310	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.061	-0.029	7.278	0.019	0.019	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.003	0.002	11.591	0.014	0.014	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.790	0.908	9.950	-0.636	-0.636	0.000	0.000	0.000	0.000
295	A	297	ARG	1	1.002	0.989	14.595	-0.220	-0.220	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.011	-0.004	16.623	0.006	0.006	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.753	-0.854	19.177	0.092	0.092	0.000	0.000	0.000	0.000
298	A	300	ILE	0	-0.037	-0.024	20.600	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	301	ILE	0	0.010	0.012	24.093	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	302	VAL	0	-0.014	0.005	27.266	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.060	0.032	29.803	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.869	-0.946	33.248	0.049	0.049	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.816	0.922	35.675	-0.045	-0.045	0.000	0.000	0.000	0.000
304	A	306	VAL	0	-0.035	-0.026	37.303	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.004	0.031	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	308	ASN	0	0.005	-0.014	34.971	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.879	-0.953	37.976	0.025	0.025	0.000	0.000	0.000	0.000
308	A	310	PHE	0	-0.040	-0.020	37.294	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	311	TYR	0	-0.025	-0.017	40.597	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	ILE	0	-0.054	-0.024	42.132	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	313	PRO	0	0.016	0.012	45.662	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	PRO	0	-0.031	-0.013	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.869	-0.932	48.112	0.024	0.024	0.000	0.000	0.000	0.000
314	A	316	GLN	0	-0.043	-0.020	50.170	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	PRO	0	-0.017	-0.003	50.741	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	PHE	0	0.059	0.016	43.172	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.956	0.972	46.846	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	320	MET	0	0.017	0.000	42.963	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.033	0.010	41.388	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.084	0.052	40.688	0.002	0.002	0.000	0.000	0.000	0.000
321	A	323	ALA	0	-0.044	-0.034	39.569	0.002	0.002	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.028	-0.010	35.055	0.003	0.003	0.000	0.000	0.000	0.000
323	A	325	PRO	0	0.022	0.018	35.271	0.003	0.003	0.000	0.000	0.000	0.000
324	A	326	TYR	0	0.050	0.026	35.161	0.004	0.004	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.055	-0.011	32.281	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.021	-0.028	30.225	0.005	0.005	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.782	-0.896	30.432	0.055	0.055	0.000	0.000	0.000	0.000
328	A	330	SER	0	0.035	0.004	31.217	0.004	0.004	0.000	0.000	0.000	0.000
329	A	331	ASN	0	-0.150	-0.084	25.695	0.003	0.003	0.000	0.000	0.000	0.000
330	A	332	LEU	0	0.043	0.021	26.273	0.007	0.007	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.910	0.937	27.280	-0.053	-0.053	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.919	0.960	26.114	-0.062	-0.062	0.000	0.000	0.000	0.000
333	A	335	PHE	0	-0.053	-0.030	19.628	0.007	0.007	0.000	0.000	0.000	0.000
334	A	336	CYS	0	0.001	-0.007	23.500	0.013	0.013	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.919	-0.940	25.899	0.082	0.082	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.880	0.948	18.009	-0.162	-0.162	0.000	0.000	0.000	0.000
337	A	339	PHE	0	-0.050	-0.040	16.926	0.015	0.015	0.000	0.000	0.000	0.000
338	A	340	GLU	-1	-0.817	-0.914	21.895	0.102	0.102	0.000	0.000	0.000	0.000
339	A	341	THR	0	0.043	0.022	21.374	0.003	0.003	0.000	0.000	0.000	0.000
340	A	342	GLN	0	0.047	0.012	17.818	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	343	ILE	0	-0.055	-0.025	21.827	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	GLU	-1	-0.980	-0.972	25.096	0.110	0.110	0.000	0.000	0.000	0.000
343	A	345	SER	0	-0.044	-0.027	22.632	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	GLY	0	0.026	0.020	24.955	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	347	GLN	0	-0.147	-0.073	16.039	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.041	-0.030	20.342	0.013	0.013	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.003	0.002	21.948	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	350	VAL	0	0.036	0.015	24.732	0.001	0.001	0.000	0.000	0.000	0.000
349	A	351	ARG	1	0.863	0.930	26.837	-0.088	-0.088	0.000	0.000	0.000	0.000
350	A	352	LEU	0	0.009	0.000	29.779	0.000	0.000	0.000	0.000	0.000	0.000
351	A	353	TRP	0	0.012	0.005	32.629	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.943	0.947	34.759	-0.041	-0.041	0.000	0.000	0.000	0.000
353	A	355	ASP	-1	-0.808	-0.856	38.471	0.034	0.034	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.021	0.011	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	357	ASP	-1	-0.948	-0.975	43.224	0.026	0.026	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.058	0.043	41.818	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	359	THR	0	-0.075	-0.029	38.822	0.002	0.002	0.000	0.000	0.000	0.000
358	A	360	TYR	0	-0.020	-0.034	29.194	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	361	HIS	0	-0.136	-0.071	33.341	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	LEU	0	0.028	0.028	30.119	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.836	0.939	26.945	-0.031	-0.031	0.000	0.000	0.000	0.000
362	A	364	GLY	0	0.018	0.006	24.997	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	365	VAL	0	-0.002	0.002	18.215	0.009	0.009	0.000	0.000	0.000	0.000
364	A	366	TRP	0	0.027	0.020	20.857	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	367	VAL	0	0.005	0.000	14.606	0.020	0.020	0.000	0.000	0.000	0.000
366	A	368	ASP	-1	-0.777	-0.905	15.021	0.218	0.218	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.840	-0.913	18.445	0.097	0.097	0.000	0.000	0.000	0.000
368	A	370	ARG	1	0.917	0.969	14.027	-0.149	-0.149	0.000	0.000	0.000	0.000
369	A	371	TYR	0	0.030	0.016	15.080	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	372	ILE	0	0.021	0.012	20.001	0.013	0.013	0.000	0.000	0.000	0.000
371	A	373	LEU	0	-0.019	-0.006	20.524	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.028	-0.003	23.016	0.006	0.006	0.000	0.000	0.000	0.000
373	A	375	THR	0	0.002	-0.029	23.757	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	376	GLY	0	-0.002	0.001	26.805	0.004	0.004	0.000	0.000	0.000	0.000
375	A	377	ASN	0	0.080	0.055	23.330	0.006	0.006	0.000	0.000	0.000	0.000
376	A	378	ASN	0	0.019	-0.016	26.002	0.008	0.008	0.000	0.000	0.000	0.000
377	A	379	LEU	0	-0.028	-0.006	20.873	0.008	0.008	0.000	0.000	0.000	0.000
378	A	380	ASN	0	0.038	0.009	23.425	0.005	0.005	0.000	0.000	0.000	0.000
379	A	381	PRO	0	-0.058	-0.052	23.845	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	382	ARG	1	0.757	0.861	24.868	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	383	ALA	0	0.087	0.059	25.042	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	384	TRP	0	-0.041	-0.032	17.897	0.001	0.001	0.000	0.000	0.000	0.000
383	A	385	ARG	1	0.858	0.926	23.212	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.121	-0.056	25.797	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	387	ASP	-1	-0.688	-0.831	28.863	0.004	0.004	0.000	0.000	0.000	0.000
386	A	388	ALA	0	-0.002	0.011	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.845	-0.955	26.135	0.018	0.018	0.000	0.000	0.000	0.000
388	A	390	ASN	0	0.036	0.004	27.029	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	391	GLY	0	-0.015	0.002	25.136	0.007	0.007	0.000	0.000	0.000	0.000
390	A	392	LEU	0	0.001	0.015	26.156	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	393	LEU	0	-0.025	-0.007	18.621	0.009	0.009	0.000	0.000	0.000	0.000
392	A	394	ILE	0	0.043	0.015	23.174	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	395	TYR	0	-0.023	-0.016	18.547	0.014	0.014	0.000	0.000	0.000	0.000
394	A	396	ASP	-1	-0.729	-0.876	22.144	0.036	0.036	0.000	0.000	0.000	0.000
395	A	397	PRO	0	-0.038	-0.004	21.158	0.010	0.010	0.000	0.000	0.000	0.000
396	A	398	GLN	0	-0.026	-0.026	22.333	0.001	0.001	0.000	0.000	0.000	0.000
397	A	399	GLN	0	-0.071	-0.032	21.987	0.000	0.000	0.000	0.000	0.000	0.000
398	A	400	GLN	0	0.019	0.000	26.191	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	401	LEU	0	-0.002	-0.010	27.708	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	402	LEU	0	0.003	0.006	25.339	0.001	0.001	0.000	0.000	0.000	0.000
401	A	403	ALA	0	0.059	0.038	28.281	0.002	0.002	0.000	0.000	0.000	0.000
402	A	404	GLN	0	-0.019	-0.015	31.791	0.001	0.001	0.000	0.000	0.000	0.000
403	A	405	VAL	0	-0.008	0.001	25.709	0.001	0.001	0.000	0.000	0.000	0.000
404	A	406	GLU	-1	-0.912	-0.969	27.738	0.075	0.075	0.000	0.000	0.000	0.000
405	A	407	LYS	1	0.949	0.980	30.129	-0.034	-0.034	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.765	-0.871	29.938	0.046	0.046	0.000	0.000	0.000	0.000
407	A	409	GLN	0	0.005	-0.011	24.587	0.001	0.001	0.000	0.000	0.000	0.000
408	A	410	ASN	0	-0.039	-0.023	30.264	0.005	0.005	0.000	0.000	0.000	0.000
409	A	411	GLN	0	-0.034	-0.010	33.167	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	412	ILE	0	-0.001	0.004	29.949	0.000	0.000	0.000	0.000	0.000	0.000
411	A	413	ARG	1	0.810	0.874	26.337	-0.084	-0.084	0.000	0.000	0.000	0.000
412	A	414	GLN	0	0.025	0.060	32.967	0.002	0.002	0.000	0.000	0.000	0.000
413	A	415	HIS	0	0.019	0.015	36.719	0.001	0.001	0.000	0.000	0.000	0.000
414	A	416	THR	0	-0.068	-0.064	31.913	0.003	0.003	0.000	0.000	0.000	0.000
415	A	417	LYS	1	0.921	0.960	34.266	-0.049	-0.049	0.000	0.000	0.000	0.000
416	A	418	VAL	0	-0.013	-0.008	29.494	0.002	0.002	0.000	0.000	0.000	0.000
417	A	419	LEU	0	-0.022	-0.006	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	420	LYS	1	0.916	0.944	30.206	-0.058	-0.058	0.000	0.000	0.000	0.000
419	A	421	HIS	0	0.067	0.053	30.374	0.001	0.001	0.000	0.000	0.000	0.000
420	A	422	TYR	0	0.033	0.023	28.814	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	423	THR	0	-0.089	-0.070	30.771	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	424	GLU	-1	-0.862	-0.916	33.881	0.062	0.062	0.000	0.000	0.000	0.000
423	A	425	LEU	0	-0.036	-0.008	30.815	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	426	GLU	-1	-0.861	-0.924	35.069	0.041	0.041	0.000	0.000	0.000	0.000
425	A	427	GLU	-1	-0.860	-0.933	35.928	0.049	0.049	0.000	0.000	0.000	0.000
426	A	428	LEU	0	-0.007	-0.014	36.732	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	429	ASN	0	-0.037	-0.022	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	430	GLN	0	-0.027	-0.013	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	431	TYR	0	0.009	0.009	35.767	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	432	PRO	0	0.083	0.047	42.353	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	433	GLU	-1	-0.796	-0.895	44.817	0.023	0.023	0.000	0.000	0.000	0.000
432	A	434	PRO	0	-0.003	-0.016	46.054	0.000	0.000	0.000	0.000	0.000	0.000
433	A	435	VAL	0	0.019	0.021	40.723	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	436	GLN	0	-0.010	-0.019	41.632	0.000	0.000	0.000	0.000	0.000	0.000
435	A	437	LYS	1	0.814	0.902	42.076	-0.021	-0.021	0.000	0.000	0.000	0.000
436	A	438	LEU	0	-0.023	-0.002	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	439	LEU	0	0.049	0.021	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	LYS	1	0.970	0.990	38.076	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	441	LYS	1	0.898	0.950	39.773	-0.019	-0.019	0.000	0.000	0.000	0.000
440	A	442	PHE	0	0.046	0.006	36.971	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	443	ALA	0	0.045	0.038	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	444	ARG	1	0.928	0.959	35.420	-0.022	-0.022	0.000	0.000	0.000	0.000
443	A	445	ILE	0	0.002	0.008	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	446	LYS	1	0.844	0.926	31.794	-0.026	-0.026	0.000	0.000	0.000	0.000
445	A	447	ALA	0	0.062	0.033	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	448	ASP	-1	-0.767	-0.885	32.834	0.035	0.035	0.000	0.000	0.000	0.000
447	A	449	LYS	1	0.788	0.885	28.729	-0.034	-0.034	0.000	0.000	0.000	0.000
448	A	450	LEU	0	0.027	0.007	29.993	0.000	0.000	0.000	0.000	0.000	0.000
449	A	451	VAL	0	0.015	0.006	32.127	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	452	LYS	1	0.921	0.970	27.541	-0.045	-0.045	0.000	0.000	0.000	0.000
451	A	453	MET	0	-0.069	-0.033	26.704	0.001	0.001	0.000	0.000	0.000	0.000
452	A	454	ILE	0	-0.026	0.002	28.783	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	455	LEU	-1	-0.890	-0.911	30.864	0.024	0.024	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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