FMO DATABASE

FMODB ID: V5ZN1

Calculation Name: 2DC0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DC0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHD3

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	434
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7723703.105437
FMO2-HF: Nuclear repulsion	7563776.455569
FMO2-HF: Total energy	-159926.649868
FMO2-MP2: Total energy	-160405.11204

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:MET)

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

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.
-12.602	-7.294	10.759	-3.926	-12.142	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.013

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	0.013	-0.016	3.013	-1.555	1.109	0.141	-1.432	-1.374	-0.005
4	A	4	LEU	0	-0.017	-0.015	5.360	0.728	0.871	-0.001	-0.005	-0.137	0.000
5	A	5	GLU	-1	-0.982	-0.985	2.498	-2.296	0.941	1.120	-1.735	-2.622	-0.016
6	A	6	ALA	0	0.058	0.011	2.725	1.803	0.172	5.851	-1.473	-2.747	0.002
7	A	7	LYS	1	0.872	0.950	3.787	-0.256	-1.843	0.060	1.883	-0.356	0.001
8	A	8	ARG	1	0.974	0.999	7.133	-0.770	-0.770	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.022	-0.015	3.123	-1.133	-0.788	1.046	-0.260	-1.130	0.002
10	A	10	LEU	0	-0.025	-0.002	6.702	-0.497	-0.497	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.906	-0.948	8.779	0.237	0.237	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.127	-0.067	9.857	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.021	0.016	11.367	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.891	0.943	8.118	-0.594	-0.594	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.027	0.012	4.026	-0.262	-0.140	-0.001	-0.013	-0.107	0.000
16	A	16	THR	0	-0.015	-0.012	6.825	0.075	0.075	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.049	0.025	6.969	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.016	0.014	8.487	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.013	0.002	6.437	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.012	-0.005	2.417	-0.688	-0.815	1.935	-0.247	-1.562	-0.002
21	A	21	LEU	0	-0.008	0.004	5.016	-0.379	-0.366	-0.001	-0.001	-0.010	0.000
22	A	22	GLU	-1	-0.785	-0.873	8.146	-0.624	-0.624	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.871	-0.924	3.707	-2.764	-2.472	0.007	-0.040	-0.260	0.000
24	A	24	ALA	0	-0.023	-0.014	6.539	0.088	0.088	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.033	-0.036	7.572	0.215	0.215	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.952	-0.961	9.701	-0.796	-0.796	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.854	0.921	7.577	1.205	1.205	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.022	-0.019	10.749	0.167	0.167	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.941	0.975	13.140	0.536	0.536	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.019	-0.010	13.467	0.073	0.073	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.048	-0.026	11.563	0.100	0.100	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.046	0.035	15.501	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.888	-0.944	18.146	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.745	0.863	15.575	0.160	0.160	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.051	-0.026	18.506	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.000	-0.002	15.502	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.014	-0.017	14.076	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.021	0.007	18.218	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.044	-0.043	19.669	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.030	0.007	14.667	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.840	-0.900	17.974	-0.201	-0.201	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.890	-0.969	15.534	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.927	-0.949	16.631	-0.200	-0.200	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.030	-0.011	18.798	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.007	0.000	13.807	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.853	0.872	14.016	0.446	0.446	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.940	0.975	15.426	0.152	0.152	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.903	-0.956	15.571	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.034	0.010	11.840	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	-0.009	13.574	0.045	0.045	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.006	0.005	15.801	0.032	0.032	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.044	0.020	13.095	0.030	0.030	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.026	-0.030	12.313	0.051	0.051	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.936	-0.972	13.721	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.855	-0.905	17.173	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.004	0.010	11.377	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.926	0.961	13.406	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.907	0.975	16.915	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.005	0.000	18.617	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.064	-0.026	19.038	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.002	-0.010	15.600	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.788	0.858	17.411	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.043	0.018	16.793	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.032	-0.021	14.229	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.003	-0.013	10.883	0.050	0.050	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.022	0.001	11.831	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.017	-0.009	10.555	0.115	0.115	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.000	0.000	6.364	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.001	0.026	5.762	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.003	-0.010	8.041	-0.215	-0.215	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.043	0.036	10.830	0.089	0.089	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.037	-0.028	13.668	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.858	0.936	17.297	0.121	0.121	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.812	-0.931	19.906	-0.150	-0.150	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.005	22.768	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.055	-0.027	21.030	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.049	0.032	23.022	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.035	-0.001	19.034	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.954	0.980	22.332	0.086	0.086	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.003	0.006	21.942	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.043	-0.007	17.264	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.019	0.011	23.311	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.001	-0.004	24.485	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.932	0.943	26.101	0.141	0.141	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.045	0.026	26.544	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.025	-0.013	26.822	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.001	-0.028	27.602	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYN	0	0.023	0.023	31.053	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.029	0.005	34.019	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.070	-0.025	34.675	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.028	0.005	30.411	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.011	-0.008	34.148	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.019	-0.001	34.370	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.008	-0.001	29.315	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.039	-0.002	29.236	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.894	-0.958	26.832	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.792	-0.898	22.480	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.018	23.831	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.918	0.958	24.164	0.043	0.043	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.061	0.018	20.826	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.029	0.015	19.492	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.908	0.979	19.797	0.065	0.065	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.898	0.965	19.923	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.048	0.026	14.465	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.846	0.885	16.566	0.099	0.099	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-1.009	-1.007	18.391	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.007	0.009	15.959	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.019	-0.013	15.724	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.023	0.006	12.431	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.010	0.001	10.126	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.038	-0.029	11.747	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.027	0.005	9.733	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.025	0.006	14.157	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.824	0.944	16.011	0.197	0.197	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.007	-0.007	15.427	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.003	0.005	18.503	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.052	-0.015	20.360	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.008	0.012	23.075	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.683	-0.795	26.001	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.000	-0.001	29.131	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.062	-0.043	26.774	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.020	-0.004	27.678	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.009	-0.026	28.754	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.023	-0.012	25.635	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.066	0.033	25.106	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.034	0.020	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.882	-0.927	24.269	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.027	-0.029	26.746	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.006	-0.004	28.442	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.061	-0.019	30.172	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.035	-0.029	25.433	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.031	0.043	26.156	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.038	-0.035	24.957	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.005	0.023	18.900	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.847	0.920	19.938	0.123	0.123	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.001	-0.005	17.408	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.049	0.021	12.648	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.033	-0.011	14.174	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.781	-0.861	15.969	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.002	-0.007	18.970	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.050	-0.050	20.817	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.817	0.893	21.512	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.000	-0.013	22.087	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.011	0.024	18.715	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.061	0.004	19.709	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.013	-0.005	21.936	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.006	0.049	22.903	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.003	-0.039	18.675	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.059	0.025	17.967	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.044	0.026	17.017	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.003	-0.002	14.894	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.003	0.012	13.144	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.005	0.000	12.306	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.018	0.006	11.697	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.008	0.017	8.192	-0.177	-0.177	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.015	-0.016	7.375	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.054	-0.024	8.134	0.233	0.233	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.020	0.029	5.694	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.035	0.010	6.365	-0.361	-0.361	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.030	-0.007	7.201	0.330	0.330	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.048	-0.034	2.687	-1.318	-0.247	0.587	-0.286	-1.372	-0.001
162	A	162	ALA	0	-0.011	-0.009	6.085	0.114	0.114	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.021	-0.002	9.368	0.049	0.049	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.002	0.022	13.060	0.045	0.045	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.035	0.000	16.475	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.035	0.005	19.371	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.751	-0.873	22.616	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.048	0.002	24.443	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.054	0.025	27.661	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.062	0.022	24.878	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.107	-0.043	23.138	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.034	0.031	18.109	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.816	0.861	18.761	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.035	0.027	19.836	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.049	-0.008	17.906	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.026	0.012	15.396	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.021	0.007	15.765	0.038	0.038	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.027	-0.023	17.832	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.044	-0.034	13.936	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.025	0.003	13.195	0.036	0.036	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.047	-0.012	9.728	0.110	0.110	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.004	0.004	11.517	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.002	-0.004	13.486	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.007	-0.008	16.305	0.030	0.030	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.785	0.900	18.595	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.017	0.002	20.587	0.013	0.013	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.002	-0.036	23.178	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.039	-0.053	26.480	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.057	-0.029	28.170	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.835	0.947	23.402	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.011	0.014	20.729	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.002	-0.005	23.871	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.039	0.006	24.830	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.948	-0.969	26.980	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	-0.031	27.458	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.020	-0.005	25.801	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.004	0.000	27.549	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.046	-0.016	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.071	-0.028	29.599	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.021	-0.053	31.679	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ARG	1	1.020	1.001	32.268	0.034	0.034	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.074	-0.011	32.917	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.020	0.005	31.084	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.772	-0.857	28.044	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.010	0.004	24.626	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.007	21.777	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.022	0.001	19.337	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.029	-0.004	13.771	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.013	-0.003	13.159	0.042	0.042	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.019	-0.032	9.594	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.980	0.977	3.506	-3.319	-2.553	0.015	-0.317	-0.465	0.002
212	A	212	SER	0	0.025	0.015	7.251	0.309	0.309	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.006	0.005	9.210	-0.125	-0.125	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.841	0.913	5.769	0.147	0.147	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.747	-0.877	6.845	-1.009	-1.009	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.020	-0.004	10.374	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.001	-0.003	13.577	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.023	0.016	10.419	0.015	0.015	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	-0.014	11.225	0.014	0.014	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.019	-0.036	14.025	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.803	-0.878	17.236	0.039	0.039	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.040	-0.012	14.967	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.081	-0.057	16.412	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.028	-0.016	19.338	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.105	-0.043	21.245	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.918	-0.967	22.202	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.037	-0.011	21.461	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.040	-0.026	20.123	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.031	0.012	21.436	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.033	-0.009	17.342	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.928	-0.958	21.852	0.067	0.067	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.020	-0.008	22.927	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.006	21.960	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.040	-0.037	24.406	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.053	-0.011	27.307	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.013	0.025	24.971	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.015	0.001	27.863	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.022	-0.008	23.745	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.027	0.014	29.378	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.001	-0.018	29.896	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.006	31.217	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.006	-0.008	33.926	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.712	-0.843	35.929	0.023	0.023	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.066	-0.023	31.793	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.069	-0.060	30.663	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.947	-0.948	34.519	0.024	0.024	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.010	0.006	37.086	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.921	0.960	33.466	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.028	-0.010	29.066	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.063	0.034	30.315	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.044	0.005	31.132	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.874	-0.953	27.960	0.065	0.065	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.008	0.010	25.466	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.898	0.968	27.616	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.906	0.955	29.807	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.021	-0.002	24.530	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.021	-0.008	25.971	0.007	0.007	0.000	0.000	0.000	0.000
258	A	258	THR	0	0.009	-0.003	27.254	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.965	0.991	23.007	-0.148	-0.148	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.001	0.008	22.770	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.035	-0.029	25.908	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.945	-0.978	29.043	0.067	0.067	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.909	-0.951	25.789	0.122	0.122	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.071	-0.038	24.309	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.054	0.031	27.251	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.009	0.005	28.241	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.085	-0.042	22.802	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.832	0.916	25.815	-0.094	-0.094	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.031	0.025	26.409	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.835	-0.894	28.511	0.052	0.052	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.003	-0.001	29.565	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.812	0.884	32.037	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.894	-0.941	34.156	0.035	0.035	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.063	-0.029	34.196	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.042	-0.027	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.076	-0.062	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.034	0.025	37.558	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.031	-0.024	35.202	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.908	-0.958	39.370	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.040	0.024	41.595	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.007	-0.002	35.966	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	TYR	0	0.037	0.025	34.414	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.927	-0.970	37.280	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.041	0.032	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.030	0.013	31.127	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.068	-0.052	36.422	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.955	0.971	37.366	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.037	0.031	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.017	0.004	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.925	0.963	36.155	0.024	0.024	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.002	0.019	37.946	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.776	-0.837	36.279	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.040	0.017	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.029	-0.025	36.526	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.832	0.915	39.689	0.027	0.027	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.068	-0.006	34.567	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.005	-0.013	33.335	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.911	-0.938	38.544	-0.031	-0.031	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.867	0.913	41.846	0.045	0.045	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.015	0.004	39.032	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.016	0.017	40.183	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.940	0.978	41.985	0.032	0.032	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.899	-0.957	43.687	-0.043	-0.043	0.000	0.000	0.000	0.000
304	A	304	HIS	1	0.860	0.934	40.696	0.051	0.051	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.047	0.038	40.600	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.901	-0.970	40.358	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.020	0.012	37.705	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.014	-0.016	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.028	-0.039	33.389	0.005	0.005	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.009	-0.018	35.705	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.095	0.066	31.066	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.042	0.019	32.252	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.930	0.966	35.209	0.048	0.048	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.927	-0.958	38.777	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.038	-0.020	36.199	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.013	-0.001	36.174	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.008	-0.007	39.178	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.021	-0.005	40.814	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.017	-0.003	40.843	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.041	-0.024	41.720	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.048	-0.006	44.716	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.054	0.011	42.180	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	THR	0	0.010	-0.015	46.242	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.762	-0.884	47.195	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.826	0.909	48.135	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.829	-0.911	46.073	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.078	-0.064	39.636	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.826	0.881	44.433	0.012	0.012	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.791	-0.873	46.515	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.006	0.002	41.528	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.031	-0.025	41.683	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.023	-0.013	42.818	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.902	-0.966	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.841	0.930	35.461	0.016	0.016	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.845	-0.903	40.166	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.029	-0.006	42.083	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.024	0.019	38.585	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.804	0.884	35.517	0.005	0.005	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.007	-0.018	38.536	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.803	-0.915	39.453	0.013	0.013	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.035	0.024	32.269	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.043	-0.021	35.567	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.887	0.924	37.218	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.036	0.035	35.348	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.014	0.005	30.411	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.891	0.958	34.124	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.035	-0.012	36.135	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.028	-0.002	31.692	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.853	-0.925	27.770	0.056	0.056	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.019	-0.025	26.248	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.037	0.005	28.085	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.004	0.002	23.924	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.001	-0.003	25.821	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.022	0.027	24.563	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.033	-0.010	20.671	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.017	-0.015	20.981	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.034	0.027	25.313	0.010	0.010	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.028	0.003	26.665	0.004	0.004	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.034	0.035	22.897	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.030	0.019	21.147	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.019	0.030	23.138	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.040	0.007	25.540	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.021	0.003	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.011	0.002	27.753	0.003	0.003	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.072	-0.048	29.619	0.005	0.005	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.927	-0.967	31.607	-0.027	-0.027	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.962	-0.979	34.339	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.056	-0.035	30.563	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.865	-0.938	33.389	0.011	0.011	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.032	-0.010	32.229	0.004	0.004	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.848	-0.931	34.868	0.034	0.034	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.057	-0.045	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.028	0.028	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.861	0.919	36.284	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.916	0.975	35.461	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.074	0.042	35.671	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	HIS	0	0.004	-0.015	27.500	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.903	0.935	31.314	0.025	0.025	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.888	-0.955	31.818	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.012	0.055	31.879	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.012	-0.019	25.804	0.005	0.005	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.056	-0.012	27.584	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.035	-0.080	29.764	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	LEU	0	0.033	0.025	27.839	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.007	-0.010	24.726	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.029	-0.011	27.790	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	PRO	0	0.036	0.034	30.462	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.054	0.013	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.068	-0.034	27.468	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.014	-0.002	29.232	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.011	-0.023	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.007	0.002	29.963	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.019	0.024	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.040	0.020	24.387	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.032	-0.032	23.579	0.008	0.008	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.021	0.006	16.203	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.005	0.010	18.586	0.008	0.008	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.018	0.004	15.313	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	399	PRO	0	-0.008	-0.004	12.986	-0.021	-0.021	0.000	0.000	0.000	0.000
400	A	400	PHE	0	0.015	0.009	16.204	0.017	0.017	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.013	0.007	18.731	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.935	0.957	14.170	-0.307	-0.307	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.035	0.014	20.526	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.859	-0.935	22.964	0.035	0.035	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.001	0.018	20.679	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	406	MET	0	-0.057	-0.021	18.989	0.019	0.019	0.000	0.000	0.000	0.000
407	A	407	PRO	0	-0.057	-0.031	15.510	0.023	0.023	0.000	0.000	0.000	0.000
408	A	408	VAL	0	0.027	0.028	17.917	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.011	-0.009	18.891	0.025	0.025	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.033	-0.021	19.529	-0.014	-0.014	0.000	0.000	0.000	0.000
411	A	411	GLN	0	0.003	-0.021	20.521	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.026	0.020	20.671	0.005	0.005	0.000	0.000	0.000	0.000
413	A	413	VAL	0	-0.004	-0.009	23.398	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.073	0.032	26.373	0.005	0.005	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.036	0.010	27.638	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	416	TYR	0	0.016	-0.020	29.291	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	GLY	0	-0.011	0.001	28.770	0.002	0.002	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.920	-0.954	27.551	0.028	0.028	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.749	-0.872	22.596	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.057	0.023	21.979	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.918	0.975	22.064	-0.044	-0.044	0.000	0.000	0.000	0.000
422	A	422	VAL	0	-0.018	-0.002	21.068	0.009	0.009	0.000	0.000	0.000	0.000
423	A	423	LEU	0	-0.012	-0.007	16.817	0.010	0.010	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.024	0.024	17.998	0.014	0.014	0.000	0.000	0.000	0.000
425	A	425	LEU	0	-0.020	-0.018	19.565	0.016	0.016	0.000	0.000	0.000	0.000
426	A	426	GLY	0	0.013	0.000	17.917	0.013	0.013	0.000	0.000	0.000	0.000
427	A	427	GLY	0	0.026	0.014	15.111	0.025	0.025	0.000	0.000	0.000	0.000
428	A	428	TRP	0	-0.023	-0.016	16.076	0.033	0.033	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.008	-0.006	18.670	0.015	0.015	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.825	-0.912	11.200	0.286	0.286	0.000	0.000	0.000	0.000
431	A	431	ALA	0	-0.059	-0.026	14.343	0.048	0.048	0.000	0.000	0.000	0.000
432	A	432	ARG	1	0.840	0.913	15.310	-0.163	-0.163	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.017	0.019	16.443	-0.023	-0.023	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.031	-0.016	13.703	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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