FMO DATABASE

FMODB ID: ZYRVN

Calculation Name: 3OH8-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OH8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	470
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8518503.434546
FMO2-HF: Nuclear repulsion	8341416.191264
FMO2-HF: Total energy	-177087.243281
FMO2-MP2: Total energy	-177611.360458

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
11.553	-1.538	31.791	-11.943	-6.752	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : -0.025

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	3	LEU	0	0.011	0.008	3.741	0.177	1.429	-0.012	-0.622	-0.617	0.000
4	A	4	THR	0	0.045	0.026	4.787	0.370	0.438	0.000	-0.004	-0.064	0.000
5	A	5	THR	0	-0.025	-0.011	6.940	-0.041	-0.041	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.027	-0.005	10.707	0.054	0.054	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.002	0.011	13.954	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.002	17.476	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.026	0.011	20.708	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.040	0.003	23.223	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.025	-0.014	25.968	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.076	0.047	25.963	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.884	0.928	21.590	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.972	-0.979	24.720	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.052	0.025	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.009	-0.007	21.740	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.009	0.019	18.832	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.868	-0.946	23.404	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.030	0.035	22.034	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.085	-0.068	19.269	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.117	-0.071	22.747	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.908	0.974	24.734	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.952	0.957	26.062	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.026	27.075	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.040	0.032	23.014	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.016	-0.021	19.788	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.042	-0.023	21.606	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.810	0.899	24.081	0.020	0.020	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.017	0.012	19.066	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.075	-0.047	19.355	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.011	0.003	17.552	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.024	0.006	20.796	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.018	0.032	18.558	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.012	-0.006	16.824	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.006	0.026	20.850	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.025	-0.032	17.340	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.006	-0.016	21.560	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.038	0.060	22.285	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.063	-0.061	23.666	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.058	-0.028	25.100	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.067	0.028	24.672	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.027	-0.005	22.173	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.916	-0.963	24.117	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.911	0.949	24.217	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.022	0.004	19.483	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.027	-0.007	18.930	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.856	-0.934	19.099	0.087	0.087	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.036	0.019	20.835	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.076	-0.054	20.347	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.024	0.012	19.707	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.020	-0.001	20.493	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.045	0.012	18.269	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.095	-0.047	22.093	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.049	0.013	19.097	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.025	0.016	22.800	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.012	0.000	25.534	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.005	0.000	28.081	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	0.008	22.611	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.939	0.953	23.111	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.024	-0.015	13.125	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.021	-0.006	19.032	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.019	0.028	16.024	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.963	0.958	15.843	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.875	0.979	15.430	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.884	-0.935	13.233	0.256	0.256	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.051	0.023	15.763	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.062	-0.042	14.623	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.002	0.007	13.449	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.023	-0.008	14.313	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.019	0.011	17.527	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.020	-0.001	19.704	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.045	0.021	22.391	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.032	-0.018	19.015	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.761	0.854	12.665	-0.366	-0.366	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.019	0.015	15.353	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.025	0.002	10.395	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.879	-0.915	11.907	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.006	-0.014	10.815	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.034	0.022	11.594	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.003	0.004	12.517	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.004	-0.007	14.999	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.005	-0.027	15.725	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.007	0.009	16.890	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.052	0.020	16.467	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.966	0.965	14.817	0.204	0.204	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.020	0.015	12.927	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.023	0.018	11.982	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.023	0.000	12.624	0.060	0.060	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.066	-0.045	8.080	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.066	0.054	7.671	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.960	0.972	6.125	-0.515	-0.515	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.035	-0.022	6.454	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.008	0.009	7.946	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.829	0.911	10.037	-0.104	-0.104	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.089	0.035	12.787	0.036	0.036	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.005	0.000	14.566	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.018	-0.015	17.503	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.788	-0.879	19.905	0.063	0.063	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.026	-0.013	21.568	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.777	-0.863	23.793	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.001	0.004	27.388	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.030	-0.005	25.932	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.018	-0.029	20.345	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.047	-0.009	16.772	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.009	-0.009	14.871	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.031	-0.028	10.198	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.869	-0.933	10.512	0.052	0.052	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.018	0.005	5.123	0.113	0.113	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.002	-0.009	5.765	0.156	0.156	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.014	0.013	2.176	-1.166	-1.048	3.289	-2.041	-1.366	-0.002
111	A	111	THR	0	-0.019	-0.053	3.030	1.534	0.911	0.039	0.961	-0.377	0.001
112	A	112	ARG	1	0.978	0.983	4.953	-0.278	-0.491	0.000	-0.030	0.244	0.000
113	A	113	LEU	0	-0.066	-0.013	7.269	0.215	0.215	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.076	0.037	7.481	-0.398	-0.398	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.131	0.072	7.878	0.113	0.113	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.046	0.016	9.137	0.143	0.143	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.106	-0.049	11.246	0.116	0.116	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.046	-0.037	7.726	0.089	0.089	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.027	0.024	11.945	0.073	0.073	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.084	0.047	13.909	0.042	0.042	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.048	-0.025	13.147	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.009	-0.031	10.337	0.045	0.045	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.072	0.059	14.712	0.034	0.034	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.015	0.014	17.715	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.897	0.947	14.573	0.082	0.082	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.046	0.023	14.723	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.052	0.019	19.031	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.003	0.008	21.994	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.018	-0.006	20.014	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.036	-0.016	22.978	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.902	-0.965	24.691	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.762	-0.859	26.171	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.031	-0.009	24.730	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.964	0.970	28.006	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.007	0.010	30.693	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.006	-0.007	29.838	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.021	0.002	32.586	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	1.003	1.010	32.480	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.002	0.008	36.123	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.076	-0.041	36.842	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.069	-0.048	38.751	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.066	-0.031	40.994	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.031	-0.005	39.098	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.894	-0.948	43.071	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.002	-0.002	40.189	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.067	-0.029	39.581	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.045	-0.032	38.105	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.031	0.015	39.974	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.016	-0.010	40.273	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.005	-0.002	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.019	0.016	40.854	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.012	0.002	37.678	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.015	0.013	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.048	0.002	40.404	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.016	-0.010	36.696	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.784	0.872	34.673	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.029	0.027	34.493	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.006	-0.015	31.448	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.081	0.044	32.979	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.057	0.032	34.753	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.901	0.963	27.865	0.043	0.043	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.000	-0.001	30.195	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.060	0.029	31.219	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.017	-0.013	32.719	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.048	-0.023	28.107	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.007	0.004	29.817	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.052	0.020	31.125	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.022	-0.003	30.842	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.075	-0.037	26.832	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.034	-0.014	29.587	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.033	-0.005	32.628	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.046	0.050	34.058	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.961	-0.974	35.568	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.041	-0.023	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.000	0.004	38.099	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.006	-0.008	34.326	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.053	0.034	39.797	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.056	-0.034	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.989	0.996	42.135	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.972	0.983	39.760	0.024	0.024	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.964	-0.973	38.647	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.056	0.038	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.952	0.969	32.169	0.017	0.017	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.069	0.018	36.863	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.011	0.013	37.986	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LYN	0	-0.084	-0.022	34.610	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.872	0.924	40.598	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.043	-0.015	44.020	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TRP	0	0.064	0.018	45.104	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.868	-0.942	47.378	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.057	-0.044	48.199	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.013	-0.005	50.787	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.043	-0.017	53.534	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.035	0.007	51.515	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.033	0.010	51.310	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.046	0.005	53.016	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.878	-0.919	51.876	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.069	-0.029	47.370	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.032	-0.029	47.747	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.846	-0.910	48.906	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.034	-0.024	46.972	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.053	-0.022	45.420	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.775	-0.882	45.179	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.029	-0.016	44.061	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.003	44.942	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.015	-0.011	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.004	0.012	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.036	0.009	38.702	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.102	-0.039	42.548	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.007	-0.010	42.794	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.951	-0.947	39.729	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.044	-0.039	43.051	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.007	0.010	37.633	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.032	-0.022	42.073	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.069	0.047	44.895	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.824	0.887	47.361	0.030	0.030	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.029	0.018	50.514	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.002	-0.010	53.124	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.837	-0.927	56.599	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.001	0.007	56.832	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.063	-0.041	51.733	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.923	0.978	55.592	0.015	0.015	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.837	-0.916	57.183	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.020	0.008	53.197	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.004	0.001	51.774	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.934	0.970	53.515	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.919	-0.964	54.802	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.087	-0.044	49.388	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.929	0.958	45.144	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.022	0.027	51.227	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.003	-0.009	54.576	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.014	0.004	50.736	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.027	-0.024	50.979	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.984	1.004	52.213	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.028	-0.011	54.252	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.002	-0.004	48.473	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.015	0.005	52.313	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.920	-0.961	54.190	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.035	0.021	52.103	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.044	-0.033	50.759	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.041	-0.019	53.461	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.964	-0.985	57.027	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.024	0.020	52.145	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.001	-0.023	55.093	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.059	-0.022	47.403	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.037	-0.012	49.500	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.052	0.038	49.800	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.055	-0.038	47.267	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.006	0.016	48.441	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.010	0.002	43.605	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.022	-0.002	45.638	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.028	-0.016	43.784	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.013	-0.029	45.492	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.029	-0.030	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.034	0.026	45.628	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.004	-0.008	48.144	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.048	0.015	50.257	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.037	-0.046	49.610	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.040	0.032	53.396	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.142	-0.091	51.422	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.877	-0.949	51.402	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.786	0.884	53.099	0.019	0.019	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.010	0.014	54.175	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.900	-0.955	52.488	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.855	-0.914	53.588	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.034	-0.024	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.048	-0.015	50.469	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.039	0.006	50.156	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.800	-0.906	48.331	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.944	-0.968	52.568	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.070	-0.021	54.667	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.911	-0.955	56.442	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.035	-0.025	56.407	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.009	-0.010	56.369	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.941	-0.970	57.470	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.752	-0.857	55.469	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.008	-0.019	55.786	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.033	0.003	50.204	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.052	0.030	53.975	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.943	-0.967	55.637	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.015	-0.005	52.534	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	CYS	0	-0.035	-0.022	51.330	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.936	0.985	53.382	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.914	-0.954	56.579	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	TRP	0	-0.117	-0.062	46.262	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.736	-0.831	51.746	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.018	0.015	53.924	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.032	-0.014	54.731	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.031	-0.037	51.817	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.019	0.011	54.981	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.025	0.013	57.419	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.010	0.010	54.213	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.005	-0.005	56.170	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.944	-0.960	57.416	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.091	-0.036	58.433	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.031	-0.023	58.962	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.775	0.893	53.484	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.837	0.923	46.376	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.023	0.010	51.067	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.002	0.005	47.635	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.025	-0.007	48.671	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.001	0.002	42.162	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.840	0.892	45.263	0.015	0.015	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.027	-0.007	40.468	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.046	0.036	42.042	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.045	-0.043	38.136	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.003	0.000	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.069	-0.030	32.961	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.034	0.007	29.512	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.038	0.004	26.941	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.843	0.931	23.797	0.069	0.069	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.041	-0.024	28.337	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.028	0.012	32.086	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	MET	0	0.075	0.030	35.141	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.014	0.032	30.076	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.008	0.007	30.235	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.019	-0.008	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.026	0.003	35.323	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.986	0.993	26.241	0.113	0.113	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.039	-0.019	32.628	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.084	-0.011	33.671	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.052	-0.044	34.198	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.003	0.012	32.625	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	THR	0	-0.059	-0.025	34.960	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.014	-0.014	37.289	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.005	0.005	40.018	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.018	0.029	40.112	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.010	-0.010	40.650	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.915	0.961	42.505	0.036	0.036	0.000	0.000	0.000	0.000
330	A	330	PHE	0	-0.007	-0.009	44.678	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.006	-0.003	47.388	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.823	-0.931	50.394	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.106	-0.051	47.172	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.042	-0.029	47.109	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.021	0.022	47.662	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	TRP	0	-0.059	-0.033	45.585	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.012	-0.001	38.074	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.050	0.024	42.646	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	TRP	0	-0.054	-0.016	34.835	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	ILE	0	0.051	0.017	36.666	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.039	0.028	31.734	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.003	-0.012	30.289	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.834	-0.924	28.243	-0.045	-0.045	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.734	-0.854	31.651	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.018	0.004	34.834	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.022	-0.035	33.020	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.754	-0.841	33.225	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.008	0.011	35.793	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.033	0.003	38.301	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.004	-0.013	33.765	0.003	0.003	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.850	0.914	38.365	0.013	0.013	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.020	0.003	40.496	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.038	-0.028	39.420	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.019	-0.007	40.010	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.719	-0.852	43.130	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.020	-0.023	45.108	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.071	-0.037	46.481	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.042	0.000	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.047	-0.019	48.220	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.054	0.026	51.038	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	PRO	0	-0.016	-0.007	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	ILE	0	0.022	0.005	44.923	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.028	0.030	46.232	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	-0.032	-0.017	40.980	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.026	-0.036	41.056	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.018	0.000	37.769	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.021	-0.006	38.924	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.041	-0.007	39.103	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.031	0.044	40.693	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.002	-0.003	39.421	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	SER	0	0.061	0.042	42.608	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.105	0.045	42.771	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.010	0.002	42.467	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.862	-0.927	40.617	-0.043	-0.043	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.013	0.002	38.055	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.048	-0.037	37.454	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.826	0.896	37.575	0.040	0.040	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.008	0.011	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	379	LEU	0	-0.033	-0.011	32.443	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.042	-0.005	32.600	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	381	THR	0	-0.112	-0.051	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	382	NME	0	0.031	0.015	29.313	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	402	ACE	0	0.000	-0.013	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	403	GLN	0	-0.064	-0.055	39.136	0.002	0.002	0.000	0.000	0.000	0.000
385	A	404	GLY	0	0.068	0.046	41.332	0.001	0.001	0.000	0.000	0.000	0.000
386	A	405	ALA	0	-0.006	-0.018	39.116	0.001	0.001	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.890	-0.956	41.176	-0.045	-0.045	0.000	0.000	0.000	0.000
388	A	407	GLU	-1	-0.861	-0.921	43.539	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	408	LEU	0	0.015	0.012	40.449	0.002	0.002	0.000	0.000	0.000	0.000
390	A	409	ALA	0	-0.043	-0.016	44.766	0.001	0.001	0.000	0.000	0.000	0.000
391	A	410	LEU	0	-0.061	-0.024	46.539	0.001	0.001	0.000	0.000	0.000	0.000
392	A	411	ALA	0	-0.014	0.014	47.287	0.002	0.002	0.000	0.000	0.000	0.000
393	A	412	SER	0	-0.003	-0.005	48.367	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	413	GLN	0	-0.006	-0.014	47.431	0.000	0.000	0.000	0.000	0.000	0.000
395	A	414	ARG	1	0.906	0.968	47.144	0.022	0.022	0.000	0.000	0.000	0.000
396	A	415	THR	0	-0.035	-0.018	45.969	0.001	0.001	0.000	0.000	0.000	0.000
397	A	416	ALA	0	0.048	0.021	46.099	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	417	PRO	0	-0.022	0.011	42.704	0.001	0.001	0.000	0.000	0.000	0.000
399	A	418	ALA	0	0.071	0.033	45.603	0.001	0.001	0.000	0.000	0.000	0.000
400	A	419	ALA	0	0.016	0.008	48.202	0.001	0.001	0.000	0.000	0.000	0.000
401	A	420	LEU	0	-0.021	-0.024	41.775	0.001	0.001	0.000	0.000	0.000	0.000
402	A	421	GLU	-1	-0.915	-0.966	44.092	-0.019	-0.019	0.000	0.000	0.000	0.000
403	A	422	ASN	0	-0.021	-0.009	45.557	0.001	0.001	0.000	0.000	0.000	0.000
404	A	423	LEU	0	-0.058	-0.014	45.602	0.001	0.001	0.000	0.000	0.000	0.000
405	A	424	SER	0	-0.057	-0.024	43.687	0.001	0.001	0.000	0.000	0.000	0.000
406	A	425	HIS	0	-0.030	-0.014	37.967	0.002	0.002	0.000	0.000	0.000	0.000
407	A	426	THR	0	-0.052	-0.024	35.166	0.000	0.000	0.000	0.000	0.000	0.000
408	A	427	PHE	0	-0.007	-0.012	36.222	0.000	0.000	0.000	0.000	0.000	0.000
409	A	428	ARG	1	0.730	0.830	28.152	0.030	0.030	0.000	0.000	0.000	0.000
410	A	429	TYR	0	-0.042	-0.039	27.180	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	430	THR	0	0.045	0.028	33.142	0.001	0.001	0.000	0.000	0.000	0.000
412	A	431	ASP	-1	-0.881	-0.937	34.134	-0.039	-0.039	0.000	0.000	0.000	0.000
413	A	432	ILE	0	0.015	-0.004	33.587	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	433	GLY	0	0.008	0.002	32.275	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	434	ALA	0	0.024	0.009	29.399	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	435	ALA	0	0.022	0.015	28.718	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	436	ILE	0	-0.023	-0.018	29.041	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	437	ALA	0	0.005	0.007	25.655	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	438	HIS	1	0.776	0.901	23.822	0.059	0.059	0.000	0.000	0.000	0.000
420	A	439	GLU	-1	-0.824	-0.934	24.271	-0.079	-0.079	0.000	0.000	0.000	0.000
421	A	440	LEU	0	-0.082	-0.057	25.343	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	441	GLY	0	-0.029	-0.005	21.376	-0.012	-0.012	0.000	0.000	0.000	0.000
423	A	442	TYR	0	-0.046	-0.040	20.825	-0.019	-0.019	0.000	0.000	0.000	0.000
424	A	443	GLU	-1	-0.815	-0.889	21.331	-0.080	-0.080	0.000	0.000	0.000	0.000
425	A	444	GLN	0	-0.020	-0.018	18.837	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	445	LEU	0	-0.042	-0.031	12.632	0.008	0.008	0.000	0.000	0.000	0.000
427	A	446	ALA	0	-0.026	-0.017	16.790	0.012	0.012	0.000	0.000	0.000	0.000
428	A	447	ASP	-1	-0.915	-0.944	14.813	-0.046	-0.046	0.000	0.000	0.000	0.000
429	A	448	PHE	0	0.032	0.000	16.526	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	449	ALA	0	0.012	0.010	17.922	-0.013	-0.013	0.000	0.000	0.000	0.000
431	A	450	GLN	0	0.072	0.042	9.619	0.015	0.015	0.000	0.000	0.000	0.000
432	A	451	GLN	0	0.005	0.001	14.355	-0.048	-0.048	0.000	0.000	0.000	0.000
433	A	452	GLN	0	-0.022	-0.027	16.182	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	453	GLU	-1	-0.974	-0.977	14.544	-0.115	-0.115	0.000	0.000	0.000	0.000
435	A	454	ILE	0	-0.038	-0.028	10.516	-0.050	-0.050	0.000	0.000	0.000	0.000
436	A	455	GLU	-1	-1.008	-0.982	13.951	-0.200	-0.200	0.000	0.000	0.000	0.000
437	A	456	ALA	0	-0.016	-0.027	16.129	0.036	0.036	0.000	0.000	0.000	0.000
438	A	457	NME	0	-0.056	-0.007	15.673	-0.025	-0.025	0.000	0.000	0.000	0.000
439	A	483	ACE	0	0.019	0.002	7.176	0.021	0.021	0.000	0.000	0.000	0.000
440	A	484	ASN	0	-0.079	-0.048	3.539	0.025	0.387	0.009	-0.134	-0.237	-0.001
441	A	485	LEU	0	-0.055	-0.019	2.452	-1.837	-3.905	3.652	-0.670	-0.913	-0.012
442	A	486	GLU	-1	-0.868	-0.868	1.987	11.037	0.642	24.677	-10.835	-3.447	-0.032
443	A	487	ASP	-1	-0.888	-0.926	3.218	1.357	-0.301	0.137	1.449	0.073	-0.002
444	A	488	PRO	0	-0.017	-0.050	6.512	0.226	0.226	0.000	0.000	0.000	0.000
445	A	489	GLU	-1	-0.929	-0.955	8.621	0.485	0.485	0.000	0.000	0.000	0.000
446	A	490	GLU	-1	-0.844	-0.936	5.915	1.444	1.444	0.000	0.000	0.000	0.000
447	A	491	VAL	0	-0.037	-0.014	4.365	-0.204	-0.156	0.000	-0.013	-0.035	0.000
448	A	492	GLU	-1	-0.821	-0.887	6.499	0.154	0.154	0.000	0.000	0.000	0.000
449	A	493	GLN	0	-0.026	-0.005	9.227	-0.197	-0.197	0.000	0.000	0.000	0.000
450	A	494	SER	0	-0.001	-0.007	4.678	-0.430	-0.412	0.000	-0.004	-0.013	0.000
451	A	495	ILE	0	-0.026	-0.017	7.738	-0.228	-0.228	0.000	0.000	0.000	0.000
452	A	496	LEU	0	-0.033	-0.018	9.969	-0.118	-0.118	0.000	0.000	0.000	0.000
453	A	497	SER	0	-0.012	0.002	10.587	-0.088	-0.088	0.000	0.000	0.000	0.000
454	A	498	SER	0	0.023	0.034	10.182	-0.069	-0.069	0.000	0.000	0.000	0.000
455	A	499	ILE	0	0.005	-0.002	12.181	-0.046	-0.046	0.000	0.000	0.000	0.000
456	A	500	LEU	0	-0.017	-0.022	15.327	-0.032	-0.032	0.000	0.000	0.000	0.000
457	A	501	ASN	0	-0.032	-0.008	14.721	-0.020	-0.020	0.000	0.000	0.000	0.000
458	A	502	PHE	0	0.022	0.017	16.394	-0.018	-0.018	0.000	0.000	0.000	0.000
459	A	503	ARG	1	0.883	0.911	18.157	-0.108	-0.108	0.000	0.000	0.000	0.000
460	A	504	ARG	1	0.957	0.993	16.716	-0.081	-0.081	0.000	0.000	0.000	0.000
461	A	505	LYS	1	1.006	1.009	20.629	0.007	0.007	0.000	0.000	0.000	0.000
462	A	506	ARG	1	0.853	0.909	22.271	-0.030	-0.030	0.000	0.000	0.000	0.000
463	A	507	ASN	0	0.001	-0.005	24.307	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	508	ASP	-1	-0.875	-0.942	25.358	0.007	0.007	0.000	0.000	0.000	0.000
465	A	509	LEU	0	-0.072	-0.042	26.375	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	510	GLU	-1	-0.963	-0.992	28.148	0.026	0.026	0.000	0.000	0.000	0.000
467	A	511	HIS	0	-0.041	-0.023	29.594	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	512	HIS	0	-0.099	-0.024	28.821	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	513	HIS	0	-0.048	-0.020	31.944	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	514	NME	0	-0.021	0.001	35.252	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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