FMO DATABASE

FMODB ID: N22NQ

Calculation Name: 3TUP-A-Xray372

Preferred Name: Phenylalanyl-tRNA synthetase mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3TUP

Chain ID: A

ChEMBL ID: CHEMBL2511

UniProt ID: O95363

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	404
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6979174.758635
FMO2-HF: Nuclear repulsion	6814195.778203
FMO2-HF: Total energy	-164978.980432
FMO2-MP2: Total energy	-165464.323075

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:12:GLY)

Summations of interaction energy for fragment #1(A:12:GLY)

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.
-2.075	0.777	0.032	-1.429	-1.456	0.003

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.028

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	14	VAL	0	-0.038	-0.012	3.154	-0.280	1.925	0.023	-1.222	-1.006	0.004
4	A	15	VAL	0	0.009	0.011	3.794	-0.270	0.028	0.006	-0.126	-0.178	-0.001
5	A	16	GLU	-1	-0.947	-0.970	6.381	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	17	LEU	0	-0.037	-0.023	9.789	0.133	0.133	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.005	-0.007	12.908	0.066	0.066	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.025	0.022	15.738	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.958	0.979	14.357	0.263	0.263	0.000	0.000	0.000	0.000
10	A	21	SER	0	0.048	0.018	9.724	0.000	0.000	0.000	0.000	0.000	0.000
11	A	22	TYR	0	-0.044	-0.019	9.321	0.110	0.110	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.044	0.009	7.929	-0.422	-0.422	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.010	0.027	3.422	-0.294	0.055	0.003	-0.081	-0.272	0.000
14	A	25	ASP	-1	-0.738	-0.867	6.836	-0.988	-0.988	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.874	-0.921	8.615	-0.873	-0.873	0.000	0.000	0.000	0.000
16	A	27	HIS	0	-0.022	-0.036	10.940	0.277	0.277	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.038	-0.031	6.052	0.429	0.429	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.038	-0.047	9.057	0.032	0.032	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.019	0.026	8.769	0.224	0.224	0.000	0.000	0.000	0.000
20	A	31	THR	0	0.051	0.033	8.185	0.170	0.170	0.000	0.000	0.000	0.000
21	A	32	ARG	1	1.041	1.016	9.579	-0.785	-0.785	0.000	0.000	0.000	0.000
22	A	33	LYS	1	0.846	0.920	10.799	-0.393	-0.393	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.058	0.048	13.452	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.076	0.029	8.905	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	36	THR	0	-0.053	-0.047	12.804	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.871	0.936	15.409	-0.170	-0.170	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.024	0.022	14.311	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.020	0.016	17.190	0.021	0.021	0.000	0.000	0.000	0.000
29	A	40	ARG	1	0.726	0.846	19.956	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.028	-0.020	22.162	0.002	0.002	0.000	0.000	0.000	0.000
31	A	42	LEU	0	0.052	0.023	24.450	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	43	HIS	0	0.010	0.022	25.141	0.012	0.012	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.003	-0.033	28.604	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.002	0.028	28.131	0.006	0.006	0.000	0.000	0.000	0.000
35	A	46	GLN	0	0.008	-0.019	30.750	0.004	0.004	0.000	0.000	0.000	0.000
36	A	47	HIS	0	0.017	0.035	34.537	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	48	HIS	0	0.044	0.008	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	49	PRO	0	0.034	0.015	33.288	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.017	-0.001	28.932	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	51	TRP	0	-0.020	-0.006	32.155	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.004	0.004	33.722	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	53	ILE	0	0.005	0.004	34.969	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.796	0.902	31.619	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.773	-0.892	35.415	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.778	0.886	38.402	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.029	0.014	37.790	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.773	0.874	34.998	0.015	0.015	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.811	-0.883	39.759	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	60	HIS	0	-0.014	-0.003	42.933	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	PHE	0	0.021	-0.005	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	TYR	0	-0.054	-0.017	43.383	0.000	0.000	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.850	0.895	44.922	0.006	0.006	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.024	0.009	47.036	0.000	0.000	0.000	0.000	0.000	0.000
54	A	65	TYR	0	-0.026	-0.035	45.390	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.004	0.007	46.196	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.042	0.026	47.978	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.936	0.974	48.868	0.038	0.038	0.000	0.000	0.000	0.000
58	A	69	PHE	0	0.003	-0.018	50.185	0.001	0.001	0.000	0.000	0.000	0.000
59	A	70	GLY	0	0.025	0.028	50.510	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.054	-0.040	44.702	0.000	0.000	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.032	0.007	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.005	0.012	43.394	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.018	0.018	39.604	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.017	0.003	37.575	0.002	0.002	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.016	-0.005	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	TYR	0	0.015	0.016	30.469	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.783	-0.876	29.791	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	79	ASN	0	-0.024	-0.022	25.761	0.006	0.006	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.083	0.037	25.453	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.057	-0.033	19.765	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.033	0.013	18.198	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	83	VAL	0	-0.044	0.000	14.755	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.002	0.021	17.302	0.020	0.020	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.004	-0.028	17.758	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	86	THR	0	0.006	-0.015	18.216	0.044	0.044	0.000	0.000	0.000	0.000
76	A	87	TRP	0	0.025	0.018	19.937	0.024	0.024	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.011	0.013	22.457	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	89	ASN	0	-0.002	-0.010	21.320	0.041	0.041	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.009	-0.016	19.651	0.017	0.017	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.769	-0.874	24.267	-0.254	-0.254	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.047	-0.012	26.800	0.020	0.020	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.000	-0.009	28.226	0.015	0.015	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.018	0.002	30.073	0.007	0.007	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.027	0.009	26.356	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.031	0.021	27.934	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.041	0.016	25.989	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.934	-0.969	24.021	-0.234	-0.234	0.000	0.000	0.000	0.000
88	A	99	HIS	0	0.054	0.063	25.482	0.007	0.007	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.045	0.005	24.955	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.023	-0.020	24.099	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.805	0.879	21.176	0.238	0.238	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.835	0.921	19.469	0.094	0.094	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.889	0.951	10.457	0.584	0.584	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.030	-0.014	15.871	0.014	0.014	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.779	-0.861	18.197	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.029	-0.025	17.180	0.028	0.028	0.000	0.000	0.000	0.000
97	A	108	TYR	0	0.031	0.003	12.620	0.034	0.034	0.000	0.000	0.000	0.000
98	A	109	TYR	0	-0.012	-0.006	12.205	0.006	0.006	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.040	-0.030	9.104	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.008	-0.005	8.666	-0.263	-0.263	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.917	0.944	11.110	0.685	0.685	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.053	-0.033	14.458	0.116	0.116	0.000	0.000	0.000	0.000
103	A	114	HIS	0	0.042	0.032	13.466	0.002	0.002	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.026	0.004	13.529	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.019	-0.001	13.825	0.036	0.036	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.777	0.860	16.585	0.110	0.110	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.069	0.041	20.337	0.027	0.027	0.000	0.000	0.000	0.000
108	A	119	HIS	1	0.817	0.910	21.820	0.159	0.159	0.000	0.000	0.000	0.000
109	A	120	THR	0	0.017	-0.012	24.954	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	121	SER	0	-0.027	-0.039	26.950	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.065	-0.023	23.766	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	123	HIS	0	-0.001	0.007	23.489	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	GLN	0	-0.033	-0.021	27.858	0.005	0.005	0.000	0.000	0.000	0.000
114	A	125	TRP	0	0.016	0.005	29.672	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.823	-0.910	26.965	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.034	-0.018	30.533	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.025	0.017	33.342	0.007	0.007	0.000	0.000	0.000	0.000
118	A	129	HIS	0	-0.060	-0.013	33.083	0.003	0.003	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.033	-0.019	33.716	0.003	0.003	0.000	0.000	0.000	0.000
120	A	131	GLY	0	0.007	0.015	35.652	0.005	0.005	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.094	-0.040	35.459	0.007	0.007	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.795	-0.903	38.847	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.015	-0.009	40.060	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	PHE	0	-0.039	-0.014	33.466	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	LEU	0	0.006	0.002	35.433	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.034	-0.016	28.781	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.003	-0.011	30.144	0.004	0.004	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.002	-0.001	25.991	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	140	ASP	-1	-0.811	-0.881	20.862	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	141	VAL	0	-0.040	-0.004	21.835	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.043	-0.058	17.266	0.030	0.030	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.951	0.973	19.712	0.055	0.055	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.771	0.889	15.130	0.077	0.077	0.000	0.000	0.000	0.000
134	A	145	ASP	-1	-0.856	-0.928	18.071	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	146	GLN	0	-0.010	-0.022	20.793	0.036	0.036	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.060	-0.036	19.883	0.002	0.002	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.835	-0.897	24.293	0.050	0.050	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.007	-0.019	28.135	0.002	0.002	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.006	-0.001	30.102	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	151	HIS	1	0.832	0.920	25.559	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	152	TYR	0	0.061	0.017	22.442	0.031	0.031	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.043	-0.018	18.083	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	154	ILE	0	-0.042	-0.009	19.288	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	155	PHE	0	0.002	0.013	21.223	0.014	0.014	0.000	0.000	0.000	0.000
145	A	156	HIS	1	0.800	0.875	24.301	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	157	GLN	0	0.053	0.019	26.945	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	158	LEU	0	0.018	0.003	29.166	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.776	-0.835	30.463	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.007	0.006	33.278	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.021	0.001	35.108	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.849	0.931	38.038	0.045	0.045	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.010	0.007	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.036	-0.019	43.056	0.004	0.004	0.000	0.000	0.000	0.000
154	A	165	SER	0	0.042	0.003	46.848	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.894	0.945	49.271	0.046	0.046	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.002	-0.014	51.673	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.854	-0.908	49.081	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.034	-0.002	49.077	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	PHE	0	0.001	-0.014	52.049	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.007	-0.004	55.522	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	-0.010	0.018	57.306	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.035	-0.024	58.226	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.907	0.945	61.151	0.023	0.023	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.887	-0.932	62.787	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	176	GLY	0	0.044	0.009	63.168	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.910	-0.930	59.213	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.060	-0.037	60.025	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.043	-0.030	56.642	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLN	0	0.034	0.016	54.022	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.000	0.006	47.944	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	PHE	0	0.006	-0.002	46.145	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.840	-0.930	50.413	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	184	GLN	0	-0.005	-0.002	48.782	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	185	SER	0	-0.037	0.007	51.103	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.033	-0.022	48.758	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.758	0.858	40.025	0.081	0.081	0.000	0.000	0.000	0.000
177	A	188	SER	0	-0.004	-0.001	46.729	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.005	-0.019	45.602	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	190	HIS	0	0.023	0.019	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.850	0.920	46.591	0.055	0.055	0.000	0.000	0.000	0.000
181	A	192	GLN	0	0.076	0.030	41.120	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.863	-0.927	43.324	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.006	0.003	43.665	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	HIS	0	-0.006	-0.030	43.347	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	THR	0	-0.001	0.010	48.197	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	MET	0	-0.005	-0.015	50.704	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.812	-0.901	52.182	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	199	ALA	0	0.030	0.019	49.436	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.012	0.010	46.696	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.850	0.907	48.576	0.036	0.036	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.001	0.010	50.941	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	VAL	0	0.004	0.009	44.661	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.830	-0.915	45.326	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	205	PHE	0	0.005	0.010	46.776	0.002	0.002	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.808	-0.888	46.298	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.013	0.013	40.753	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.836	0.908	44.299	0.038	0.038	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.003	0.027	46.208	0.003	0.003	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.015	-0.003	43.248	0.003	0.003	0.000	0.000	0.000	0.000
200	A	211	LEU	0	-0.004	0.000	39.631	0.002	0.002	0.000	0.000	0.000	0.000
201	A	212	THR	0	-0.024	-0.030	43.712	0.003	0.003	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.856	0.915	46.805	0.025	0.025	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.017	-0.003	39.878	0.002	0.002	0.000	0.000	0.000	0.000
204	A	215	MET	0	0.010	-0.011	39.479	0.004	0.004	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.070	0.041	44.205	0.003	0.003	0.000	0.000	0.000	0.000
206	A	217	HIS	0	-0.072	-0.023	44.602	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.072	-0.032	40.132	0.003	0.003	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.055	0.008	39.951	0.003	0.003	0.000	0.000	0.000	0.000
209	A	220	GLY	0	-0.075	-0.028	45.523	0.003	0.003	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.871	-0.945	49.252	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.958	-0.970	50.033	0.004	0.004	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.077	-0.026	45.501	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	GLU	-1	-0.826	-0.908	48.417	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.030	-0.017	45.257	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.785	0.865	43.388	0.013	0.013	0.000	0.000	0.000	0.000
216	A	227	TRP	0	-0.001	-0.017	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.007	0.012	40.420	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	ASP	-1	-0.873	-0.944	41.487	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	230	CYS	0	-0.081	-0.039	37.268	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	TYR	0	-0.004	-0.013	33.403	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	232	PHE	0	-0.002	-0.002	32.263	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.050	-0.026	30.434	0.001	0.001	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.067	0.035	29.706	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	235	THR	0	-0.051	-0.011	34.001	0.005	0.005	0.000	0.000	0.000	0.000
225	A	236	HIS	0	-0.017	-0.016	37.436	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	237	PRO	0	0.024	0.018	40.333	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	SER	0	-0.023	0.003	37.957	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	239	PHE	0	0.042	0.000	39.635	0.003	0.003	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.845	-0.915	34.797	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.047	-0.007	39.044	0.003	0.003	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.816	-0.886	39.434	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	243	ILE	0	0.009	-0.016	41.396	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.066	-0.027	42.638	0.003	0.003	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.035	-0.008	43.154	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.027	-0.008	43.415	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	GLY	0	-0.019	-0.002	45.373	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.987	-0.979	41.911	0.012	0.012	0.000	0.000	0.000	0.000
238	A	249	TRP	0	-0.022	-0.015	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.007	0.005	38.269	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	GLU	-1	-0.794	-0.862	33.766	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	252	VAL	0	-0.029	-0.018	35.886	0.003	0.003	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.009	-0.022	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.062	0.046	34.804	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.116	-0.062	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.099	0.033	37.728	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	VAL	0	-0.026	-0.006	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	MET	0	-0.027	-0.015	36.343	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.787	-0.868	36.470	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	260	GLN	0	0.058	0.025	38.264	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	261	GLN	0	-0.022	0.000	35.190	0.002	0.002	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.014	0.001	32.747	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	263	VAL	0	0.030	0.013	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	264	ASN	0	-0.022	-0.025	38.317	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	SER	0	-0.064	-0.030	34.697	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.028	-0.006	34.817	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	267	GLY	0	0.029	-0.006	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.011	0.016	39.116	0.005	0.005	0.000	0.000	0.000	0.000
258	A	269	GLN	0	-0.007	-0.013	41.248	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	ASP	-1	-0.860	-0.914	43.416	-0.064	-0.064	0.000	0.000	0.000	0.000
260	A	271	ARG	1	0.748	0.874	43.283	0.067	0.067	0.000	0.000	0.000	0.000
261	A	272	ILE	0	0.013	0.018	43.896	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	GLY	0	0.053	0.003	41.893	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	TRP	0	-0.098	-0.037	39.317	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.045	0.010	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	PHE	0	0.022	0.000	36.384	0.003	0.003	0.000	0.000	0.000	0.000
266	A	277	GLY	0	0.007	0.005	32.642	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	278	LEU	0	0.006	0.016	33.612	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.023	0.005	30.677	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.031	-0.014	30.100	0.005	0.005	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.743	-0.855	27.360	0.016	0.016	0.000	0.000	0.000	0.000
271	A	282	ARG	1	0.851	0.894	31.286	0.018	0.018	0.000	0.000	0.000	0.000
272	A	283	LEU	0	0.028	0.015	34.223	0.002	0.002	0.000	0.000	0.000	0.000
273	A	284	ALA	0	0.008	-0.002	34.181	0.003	0.003	0.000	0.000	0.000	0.000
274	A	285	MET	0	-0.086	-0.039	32.759	0.002	0.002	0.000	0.000	0.000	0.000
275	A	286	ILE	0	0.035	0.033	36.441	0.002	0.002	0.000	0.000	0.000	0.000
276	A	287	LEU	0	-0.076	-0.039	39.459	0.001	0.001	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.073	-0.043	37.609	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	ASP	-1	-0.887	-0.933	40.377	0.035	0.035	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.035	0.002	34.549	0.005	0.005	0.000	0.000	0.000	0.000
280	A	291	PRO	0	0.043	0.018	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.767	-0.846	30.416	0.077	0.077	0.000	0.000	0.000	0.000
282	A	293	ILE	0	0.029	0.003	27.314	0.006	0.006	0.000	0.000	0.000	0.000
283	A	294	ARG	1	0.777	0.847	25.916	-0.089	-0.089	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.010	0.005	27.886	0.011	0.011	0.000	0.000	0.000	0.000
285	A	296	PHE	0	0.007	0.002	28.300	0.002	0.002	0.000	0.000	0.000	0.000
286	A	297	TRP	0	-0.076	-0.049	22.563	0.005	0.005	0.000	0.000	0.000	0.000
287	A	298	CYS	0	0.011	0.019	26.356	0.020	0.020	0.000	0.000	0.000	0.000
288	A	299	GLU	-1	-0.816	-0.902	26.252	0.132	0.132	0.000	0.000	0.000	0.000
289	A	300	ASP	-1	-0.847	-0.915	30.079	0.098	0.098	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.770	-0.880	33.286	0.065	0.065	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.721	0.818	36.302	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.017	0.021	32.102	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.021	0.006	32.311	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	305	LYS	1	0.826	0.878	35.218	-0.070	-0.070	0.000	0.000	0.000	0.000
295	A	306	GLN	0	-0.020	-0.004	38.605	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	307	PHE	0	0.024	0.003	36.139	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	308	CYS	0	-0.076	-0.035	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	VAL	0	-0.032	0.006	41.315	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	310	SER	0	0.016	0.003	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	311	ASN	0	0.013	-0.003	45.380	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	312	ILE	0	0.057	0.037	40.662	0.002	0.002	0.000	0.000	0.000	0.000
302	A	313	ASN	0	-0.016	-0.018	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.047	-0.008	45.467	0.000	0.000	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.911	0.947	44.491	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.017	-0.010	42.352	0.001	0.001	0.000	0.000	0.000	0.000
306	A	317	LYS	1	0.968	0.975	43.256	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	318	PHE	0	0.022	0.024	36.690	0.003	0.003	0.000	0.000	0.000	0.000
308	A	319	GLN	0	-0.004	-0.008	41.267	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	320	PRO	0	0.004	-0.023	39.720	0.004	0.004	0.000	0.000	0.000	0.000
310	A	321	LEU	0	-0.035	0.013	35.312	0.005	0.005	0.000	0.000	0.000	0.000
311	A	322	SER	0	0.052	0.000	37.828	0.006	0.006	0.000	0.000	0.000	0.000
312	A	323	LYS	1	0.882	0.953	34.537	-0.101	-0.101	0.000	0.000	0.000	0.000
313	A	324	TYR	0	-0.028	-0.015	36.396	0.012	0.012	0.000	0.000	0.000	0.000
314	A	325	PRO	0	-0.002	-0.016	38.983	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	ALA	0	0.019	0.023	40.966	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	327	VAL	0	-0.049	-0.026	43.945	0.003	0.003	0.000	0.000	0.000	0.000
317	A	328	ILE	0	0.015	0.003	44.135	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	329	ASN	0	-0.084	-0.038	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	330	ASP	-1	-0.778	-0.879	52.027	0.057	0.057	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.018	0.010	54.496	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	SER	0	0.037	0.008	58.053	0.000	0.000	0.000	0.000	0.000	0.000
322	A	333	PHE	0	0.024	0.004	60.611	0.000	0.000	0.000	0.000	0.000	0.000
323	A	334	TRP	0	-0.030	-0.030	64.051	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	LEU	0	0.004	0.006	63.009	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	PRO	0	0.001	0.021	67.079	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.018	-0.025	69.824	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	GLU	-1	-0.958	-0.978	71.916	0.018	0.018	0.000	0.000	0.000	0.000
328	A	339	ASN	0	-0.071	-0.037	70.082	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	340	TYR	0	0.035	-0.006	60.742	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	ALA	0	-0.023	-0.001	62.810	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.763	-0.860	57.691	0.034	0.034	0.000	0.000	0.000	0.000
332	A	343	ASN	0	0.001	-0.012	58.033	0.002	0.002	0.000	0.000	0.000	0.000
333	A	344	ASP	-1	-0.791	-0.887	59.105	0.026	0.026	0.000	0.000	0.000	0.000
334	A	345	PHE	0	0.014	0.005	56.355	0.001	0.001	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.083	-0.071	54.890	0.002	0.002	0.000	0.000	0.000	0.000
336	A	347	ASP	-1	-0.802	-0.902	55.905	0.032	0.032	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.004	0.030	57.924	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	VAL	0	-0.034	-0.016	53.789	0.001	0.001	0.000	0.000	0.000	0.000
339	A	350	ARG	1	0.824	0.909	50.685	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	351	THR	0	-0.019	-0.018	55.301	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	352	ILE	0	-0.056	-0.042	58.417	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	GLY	0	-0.022	-0.019	56.024	0.002	0.002	0.000	0.000	0.000	0.000
343	A	354	GLY	0	0.032	0.025	53.637	0.002	0.002	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.925	-0.967	49.798	0.049	0.049	0.000	0.000	0.000	0.000
345	A	356	LEU	0	-0.005	0.012	47.964	0.003	0.003	0.000	0.000	0.000	0.000
346	A	357	VAL	0	-0.001	-0.012	48.844	0.003	0.003	0.000	0.000	0.000	0.000
347	A	358	GLU	-1	-0.757	-0.842	41.594	0.076	0.076	0.000	0.000	0.000	0.000
348	A	359	LYS	1	0.781	0.865	44.383	-0.062	-0.062	0.000	0.000	0.000	0.000
349	A	360	VAL	0	0.035	0.019	47.289	0.002	0.002	0.000	0.000	0.000	0.000
350	A	361	ASP	-1	-0.808	-0.877	47.721	0.056	0.056	0.000	0.000	0.000	0.000
351	A	362	LEU	0	0.001	0.013	50.885	0.000	0.000	0.000	0.000	0.000	0.000
352	A	363	ILE	0	-0.069	-0.048	50.810	0.001	0.001	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.841	-0.924	53.547	0.040	0.040	0.000	0.000	0.000	0.000
354	A	365	LYS	1	0.888	0.929	57.103	-0.032	-0.032	0.000	0.000	0.000	0.000
355	A	366	PHE	0	0.002	0.007	60.150	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	367	VAL	0	0.032	0.020	62.633	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	368	HIS	0	0.026	0.030	66.084	0.000	0.000	0.000	0.000	0.000	0.000
358	A	369	PRO	0	0.012	-0.005	67.528	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	370	LYS	1	0.912	0.940	70.250	-0.028	-0.028	0.000	0.000	0.000	0.000
360	A	371	THR	0	0.003	0.001	71.834	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	372	HIS	0	-0.052	-0.021	70.801	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	373	LYS	1	0.863	0.929	69.917	-0.027	-0.027	0.000	0.000	0.000	0.000
363	A	374	THR	0	0.024	0.009	64.027	0.001	0.001	0.000	0.000	0.000	0.000
364	A	375	SER	0	-0.059	-0.015	61.523	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	HIS	0	0.022	0.026	59.453	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	377	CYS	0	-0.036	-0.018	56.417	0.000	0.000	0.000	0.000	0.000	0.000
367	A	378	TYR	0	-0.002	-0.006	54.690	0.000	0.000	0.000	0.000	0.000	0.000
368	A	379	ARG	1	0.857	0.927	47.663	-0.059	-0.059	0.000	0.000	0.000	0.000
369	A	380	ILE	0	0.009	-0.003	50.623	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	381	THR	0	-0.057	-0.041	44.367	0.004	0.004	0.000	0.000	0.000	0.000
371	A	382	TYR	0	0.028	0.003	46.761	0.001	0.001	0.000	0.000	0.000	0.000
372	A	383	ARG	1	0.786	0.869	38.942	-0.082	-0.082	0.000	0.000	0.000	0.000
373	A	384	HIS	0	0.046	0.045	45.506	0.000	0.000	0.000	0.000	0.000	0.000
374	A	385	MET	0	0.037	0.050	39.272	0.005	0.005	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-0.863	-0.943	41.153	0.066	0.066	0.000	0.000	0.000	0.000
376	A	387	ARG	1	0.856	0.921	42.166	-0.057	-0.057	0.000	0.000	0.000	0.000
377	A	388	THR	0	0.031	0.016	41.809	0.002	0.002	0.000	0.000	0.000	0.000
378	A	389	LEU	0	-0.035	-0.002	43.553	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	390	SER	0	-0.016	-0.022	47.045	0.002	0.002	0.000	0.000	0.000	0.000
380	A	391	GLN	0	0.101	0.028	49.597	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	392	ARG	1	0.891	0.949	52.175	-0.053	-0.053	0.000	0.000	0.000	0.000
382	A	393	GLU	-1	-0.835	-0.893	50.229	0.061	0.061	0.000	0.000	0.000	0.000
383	A	394	VAL	0	0.068	0.033	50.267	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	395	ARG	1	0.955	0.987	53.540	-0.053	-0.053	0.000	0.000	0.000	0.000
385	A	396	HIS	0	-0.006	-0.012	56.478	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	397	ILE	0	0.029	0.033	54.730	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	398	HIS	0	0.029	0.011	55.655	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	399	GLN	0	-0.054	-0.047	57.569	0.000	0.000	0.000	0.000	0.000	0.000
389	A	400	ALA	0	0.011	0.013	60.575	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	401	LEU	0	0.005	0.002	57.307	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	402	GLN	0	-0.030	-0.016	60.939	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	403	GLU	-1	-0.849	-0.904	63.034	0.030	0.030	0.000	0.000	0.000	0.000
393	A	404	ALA	0	0.013	0.005	63.436	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	ALA	0	0.003	-0.006	62.523	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	VAL	0	-0.035	-0.013	64.606	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	407	GLN	0	-0.104	-0.073	67.967	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	408	LEU	0	-0.042	-0.016	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	409	LEU	0	-0.023	-0.010	62.703	0.000	0.000	0.000	0.000	0.000	0.000
399	A	410	GLY	0	0.026	0.025	67.398	0.000	0.000	0.000	0.000	0.000	0.000
400	A	411	VAL	0	-0.056	-0.011	64.795	0.000	0.000	0.000	0.000	0.000	0.000
401	A	412	GLU	-1	-0.811	-0.892	68.035	0.028	0.028	0.000	0.000	0.000	0.000
402	A	413	GLY	0	0.044	0.000	65.426	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	ARG	1	0.826	0.932	62.005	-0.038	-0.038	0.000	0.000	0.000	0.000
404	A	415	PHE	0	-0.022	0.000	62.273	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)