FMO DATABASE

FMODB ID: GYY51

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	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	404
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6984300.216806
FMO2-HF: Nuclear repulsion	6819330.708007
FMO2-HF: Total energy	-164969.508799
FMO2-MP2: Total energy	-165456.258053

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.
-1.415	0.523	0.053	-0.817	-1.175	-0.001

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 : 0.023 / q_NPA : -0.001

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	-0.029	-0.008	3.225	0.369	1.482	0.024	-0.508	-0.629	0.001
4	A	15	VAL	0	0.010	0.002	3.449	-0.723	-0.140	0.030	-0.268	-0.345	-0.002
5	A	16	GLU	-1	-0.927	-0.965	5.961	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	17	LEU	0	-0.061	-0.026	9.367	0.076	0.076	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.010	-0.014	12.007	0.079	0.079	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.031	0.031	14.864	0.009	0.009	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.934	0.961	13.727	0.354	0.354	0.000	0.000	0.000	0.000
10	A	21	SER	0	0.055	0.039	8.668	0.010	0.010	0.000	0.000	0.000	0.000
11	A	22	TYR	0	-0.045	-0.035	8.701	0.125	0.125	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.015	-0.005	7.345	-0.404	-0.404	0.000	0.000	0.000	0.000
13	A	24	GLN	0	0.004	0.015	3.832	-0.973	-0.731	-0.001	-0.041	-0.201	0.000
14	A	25	ASP	-1	-0.754	-0.885	7.129	-0.818	-0.818	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.904	-0.947	8.392	-0.768	-0.768	0.000	0.000	0.000	0.000
16	A	27	HIS	0	-0.046	-0.022	10.722	0.202	0.202	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.060	-0.039	6.393	0.291	0.291	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.028	-0.021	8.690	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.016	0.016	9.165	0.236	0.236	0.000	0.000	0.000	0.000
20	A	31	THR	0	0.004	0.010	8.270	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	32	ARG	1	1.067	1.022	9.585	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	33	LYS	1	0.912	0.951	10.580	0.056	0.056	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.037	0.045	13.579	0.025	0.025	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.088	0.031	8.910	0.025	0.025	0.000	0.000	0.000	0.000
25	A	36	THR	0	-0.127	-0.075	13.184	0.029	0.029	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.846	0.925	15.420	0.098	0.098	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.094	0.044	15.034	0.013	0.013	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.021	0.029	17.383	0.006	0.006	0.000	0.000	0.000	0.000
29	A	40	ARG	1	0.847	0.947	19.702	0.083	0.083	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.033	-0.027	21.844	0.003	0.003	0.000	0.000	0.000	0.000
31	A	42	LEU	0	0.090	0.034	24.288	0.008	0.008	0.000	0.000	0.000	0.000
32	A	43	HIS	0	0.025	0.042	25.340	0.014	0.014	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.055	-0.064	27.863	0.004	0.004	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.016	0.016	28.276	0.004	0.004	0.000	0.000	0.000	0.000
35	A	46	GLN	0	0.004	-0.051	30.627	0.009	0.009	0.000	0.000	0.000	0.000
36	A	47	HIS	0	-0.024	0.028	34.242	0.001	0.001	0.000	0.000	0.000	0.000
37	A	48	HIS	0	0.027	0.023	29.480	0.001	0.001	0.000	0.000	0.000	0.000
38	A	49	PRO	0	0.024	0.009	33.197	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.023	-0.023	29.629	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	51	TRP	0	-0.003	0.009	32.578	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.038	0.035	33.806	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	53	ILE	0	-0.004	-0.011	35.392	0.000	0.000	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.898	0.960	31.417	0.085	0.085	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.806	-0.943	35.866	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.831	0.957	38.870	0.047	0.047	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.027	0.016	37.898	0.002	0.002	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.874	0.951	35.849	0.072	0.072	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.956	-0.977	39.766	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	60	HIS	0	0.004	0.006	43.319	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.004	-0.029	41.456	0.001	0.001	0.000	0.000	0.000	0.000
51	A	62	TYR	0	-0.046	0.003	43.464	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.911	0.947	44.907	0.043	0.043	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.032	-0.019	47.280	0.001	0.001	0.000	0.000	0.000	0.000
54	A	65	TYR	0	-0.023	0.000	46.023	0.001	0.001	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.015	0.001	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.009	0.036	47.457	0.002	0.002	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.951	0.970	48.528	0.056	0.056	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.031	-0.043	50.711	0.001	0.001	0.000	0.000	0.000	0.000
59	A	70	GLY	0	0.071	0.044	50.110	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.047	-0.020	44.100	0.000	0.000	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.023	0.006	43.304	0.000	0.000	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.012	0.006	43.816	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.015	0.014	40.227	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.004	0.006	37.728	0.002	0.002	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.004	-0.011	35.219	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	77	TYR	0	0.013	0.012	30.515	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.874	-0.940	30.262	-0.102	-0.102	0.000	0.000	0.000	0.000
68	A	79	ASN	0	-0.025	-0.004	25.341	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.063	0.028	25.130	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.024	-0.014	19.548	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.028	0.010	18.333	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	83	VAL	0	-0.023	-0.017	14.696	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.023	0.021	17.390	0.019	0.019	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.000	-0.011	18.359	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	86	THR	0	0.057	0.022	18.999	0.017	0.017	0.000	0.000	0.000	0.000
76	A	87	TRP	0	0.005	0.002	20.650	0.017	0.017	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.015	0.014	22.780	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	ASN	0	0.092	0.030	22.126	0.018	0.018	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.059	-0.043	20.378	0.013	0.013	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.787	-0.896	25.030	-0.247	-0.247	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.045	-0.015	27.449	0.018	0.018	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.042	-0.021	28.308	0.012	0.012	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.031	0.009	30.996	0.005	0.005	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.039	0.003	27.058	0.006	0.006	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.025	0.018	28.436	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.023	0.020	26.091	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.895	-0.946	24.839	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	99	HIS	0	0.036	0.059	25.927	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.065	0.001	25.377	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.024	-0.046	24.353	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.821	0.931	21.699	0.244	0.244	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.936	0.987	20.252	0.154	0.154	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.992	0.991	11.952	0.563	0.563	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.116	-0.081	16.587	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.820	-0.912	17.954	-0.181	-0.181	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.064	-0.030	18.096	0.028	0.028	0.000	0.000	0.000	0.000
97	A	108	TYR	0	0.002	-0.010	13.496	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	109	TYR	0	0.002	0.002	13.004	0.038	0.038	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.040	-0.026	9.832	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.030	0.016	9.505	-0.215	-0.215	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.991	0.982	11.534	0.583	0.583	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.040	-0.052	14.508	0.084	0.084	0.000	0.000	0.000	0.000
103	A	114	HIS	0	0.003	0.028	14.074	0.030	0.030	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.011	0.005	14.373	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.029	-0.001	14.550	0.032	0.032	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.779	0.867	17.189	0.234	0.234	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.049	0.027	20.949	0.014	0.014	0.000	0.000	0.000	0.000
108	A	119	HIS	1	0.806	0.903	22.595	0.226	0.226	0.000	0.000	0.000	0.000
109	A	120	THR	0	0.086	0.023	25.601	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	121	SER	0	-0.088	-0.064	27.400	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.064	-0.039	24.544	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	HIS	0	0.025	0.020	24.120	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	GLN	0	-0.009	0.004	28.300	0.009	0.009	0.000	0.000	0.000	0.000
114	A	125	TRP	0	0.016	0.002	29.897	0.004	0.004	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.886	-0.941	27.317	-0.197	-0.197	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.037	-0.026	30.815	0.009	0.009	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.002	0.005	33.351	0.007	0.007	0.000	0.000	0.000	0.000
118	A	129	HIS	0	-0.030	-0.004	33.406	0.003	0.003	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.080	-0.033	34.049	0.006	0.006	0.000	0.000	0.000	0.000
120	A	131	GLY	0	0.051	0.016	35.784	0.005	0.005	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.113	-0.023	35.591	0.004	0.004	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.854	-0.915	38.966	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.045	-0.056	40.359	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	PHE	0	-0.048	-0.012	33.746	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	LEU	0	0.036	0.015	35.461	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.036	-0.010	28.954	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.001	0.002	30.263	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.012	-0.012	26.438	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	140	ASP	-1	-0.845	-0.914	21.597	-0.182	-0.182	0.000	0.000	0.000	0.000
130	A	141	VAL	0	-0.048	0.000	22.032	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.018	-0.042	18.454	0.009	0.009	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.978	0.992	20.412	0.168	0.168	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.781	0.917	15.073	0.275	0.275	0.000	0.000	0.000	0.000
134	A	145	ASP	-1	-0.816	-0.909	18.804	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	146	GLN	0	-0.066	-0.037	20.955	0.003	0.003	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.079	-0.043	20.434	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.889	-0.934	24.523	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	149	SER	0	-0.004	-0.013	28.237	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.066	0.023	30.997	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	151	HIS	1	0.866	0.954	26.400	0.075	0.075	0.000	0.000	0.000	0.000
141	A	152	TYR	0	0.061	0.003	22.523	0.009	0.009	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.033	-0.006	18.692	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	154	ILE	0	-0.075	-0.028	20.254	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	155	PHE	0	0.055	0.030	22.005	0.014	0.014	0.000	0.000	0.000	0.000
145	A	156	HIS	1	0.819	0.863	24.861	0.101	0.101	0.000	0.000	0.000	0.000
146	A	157	GLN	0	0.032	0.017	27.440	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	LEU	0	0.001	0.010	29.751	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.748	-0.838	31.372	-0.140	-0.140	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.049	-0.043	33.434	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.027	0.009	35.613	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.899	0.986	38.253	0.068	0.068	0.000	0.000	0.000	0.000
152	A	163	LEU	0	-0.004	0.012	39.678	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.027	-0.027	43.404	0.003	0.003	0.000	0.000	0.000	0.000
154	A	165	SER	0	0.043	0.011	47.151	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	LYS	1	1.018	1.003	49.652	0.055	0.055	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.071	-0.049	52.037	0.002	0.002	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.931	-0.971	49.684	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.053	0.015	49.889	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	PHE	0	-0.026	-0.022	52.345	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.041	0.010	55.991	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.037	0.054	57.948	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.047	-0.046	58.230	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.925	0.956	61.677	0.034	0.034	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.912	-0.959	62.198	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	176	GLY	0	0.035	0.033	63.915	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.962	-0.976	60.314	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.081	-0.038	61.487	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	LEU	0	0.004	-0.010	57.341	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLN	0	-0.011	-0.002	54.928	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.018	0.003	48.877	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.038	-0.048	47.078	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.856	-0.929	51.365	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	184	GLN	0	0.013	-0.003	49.941	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	SER	0	-0.033	0.002	51.630	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	SER	0	0.019	0.001	49.266	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.810	0.899	40.319	0.095	0.095	0.000	0.000	0.000	0.000
177	A	188	SER	0	0.009	0.052	47.096	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.033	-0.039	46.064	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	HIS	0	0.036	-0.026	46.544	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.854	0.954	46.848	0.063	0.063	0.000	0.000	0.000	0.000
181	A	192	GLN	0	0.064	0.018	41.518	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.908	-0.983	43.847	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.025	0.001	44.337	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	HIS	0	-0.037	-0.014	44.335	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	THR	0	0.025	0.035	48.918	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	MET	0	-0.015	-0.011	51.870	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.863	-0.936	53.268	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	199	ALA	0	0.046	0.015	50.389	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.015	-0.019	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.937	0.947	49.422	0.049	0.049	0.000	0.000	0.000	0.000
191	A	202	LEU	0	0.011	0.028	51.751	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	VAL	0	0.020	0.037	44.979	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.866	-0.945	46.492	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	205	PHE	0	0.026	0.017	47.567	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.801	-0.913	47.265	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.009	0.003	41.360	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.887	0.934	44.940	0.061	0.061	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.032	0.038	46.779	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.087	-0.068	43.711	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.010	0.000	40.372	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	THR	0	-0.018	-0.059	44.473	0.002	0.002	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.834	0.936	47.534	0.053	0.053	0.000	0.000	0.000	0.000
203	A	214	LEU	0	0.006	-0.001	40.821	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	MET	0	0.000	-0.002	40.800	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.052	0.037	44.899	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	HIS	0	-0.048	-0.015	45.141	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.060	-0.026	40.702	0.002	0.002	0.000	0.000	0.000	0.000
208	A	219	PHE	0	-0.060	-0.053	40.986	0.002	0.002	0.000	0.000	0.000	0.000
209	A	220	GLY	0	-0.072	-0.047	46.220	0.003	0.003	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.934	-0.975	49.927	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.964	-0.958	50.998	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.048	-0.012	46.263	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	GLU	-1	-0.882	-0.931	48.247	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.004	-0.018	45.989	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.832	0.928	44.185	0.053	0.053	0.000	0.000	0.000	0.000
216	A	227	TRP	0	-0.015	-0.014	42.964	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	228	VAL	0	-0.008	0.019	41.620	0.003	0.003	0.000	0.000	0.000	0.000
218	A	229	ASP	-1	-0.892	-0.957	42.562	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	230	CYS	0	-0.091	-0.060	38.002	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	TYR	0	-0.027	-0.019	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	232	PHE	0	0.010	-0.003	32.731	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.053	-0.030	30.691	0.003	0.003	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.024	0.006	30.557	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	235	THR	0	0.014	0.017	34.690	0.002	0.002	0.000	0.000	0.000	0.000
225	A	236	HIS	0	0.023	0.021	38.092	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	PRO	0	-0.048	-0.012	41.130	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	SER	0	-0.035	-0.015	38.899	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	239	PHE	0	-0.008	-0.012	40.780	0.004	0.004	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.824	-0.908	35.994	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.039	-0.004	40.238	0.004	0.004	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.824	-0.927	40.251	-0.063	-0.063	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.022	-0.031	41.709	0.002	0.002	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.020	-0.004	42.882	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	PHE	0	-0.004	-0.021	44.012	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.034	0.000	43.252	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	247	GLY	0	-0.019	-0.002	45.807	0.002	0.002	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.972	-0.975	41.959	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	249	TRP	0	0.018	-0.018	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.001	0.002	38.077	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	251	GLU	-1	-0.832	-0.914	35.005	-0.090	-0.090	0.000	0.000	0.000	0.000
241	A	252	VAL	0	-0.047	-0.032	36.708	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.070	-0.057	35.742	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.102	0.073	35.733	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.088	-0.051	36.680	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.110	0.053	38.684	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	VAL	0	-0.068	-0.016	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	258	MET	0	0.036	0.001	37.284	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.802	-0.864	37.158	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	260	GLN	0	0.051	0.011	38.895	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	261	GLN	0	0.014	0.023	36.363	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	262	LEU	0	0.032	0.004	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	263	VAL	0	0.048	0.021	36.237	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	264	ASN	0	-0.010	-0.019	38.587	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	SER	0	-0.117	-0.071	35.288	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.006	-0.001	35.225	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	267	GLY	0	0.028	0.006	36.163	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	ALA	0	-0.016	-0.004	39.080	0.005	0.005	0.000	0.000	0.000	0.000
258	A	269	GLN	0	-0.025	-0.019	41.435	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	ASP	-1	-0.957	-0.960	43.631	-0.073	-0.073	0.000	0.000	0.000	0.000
260	A	271	ARG	1	0.914	0.962	43.606	0.077	0.077	0.000	0.000	0.000	0.000
261	A	272	ILE	0	0.017	0.007	44.002	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	GLY	0	0.042	0.008	42.306	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	TRP	0	-0.028	0.021	39.229	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.071	0.015	35.936	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	PHE	0	0.027	-0.013	36.589	0.004	0.004	0.000	0.000	0.000	0.000
266	A	277	GLY	0	0.041	0.041	33.173	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	278	LEU	0	-0.023	0.003	34.169	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.028	0.003	31.527	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.016	-0.001	30.973	0.007	0.007	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.745	-0.865	27.790	-0.101	-0.101	0.000	0.000	0.000	0.000
271	A	282	ARG	1	0.947	0.967	32.046	0.094	0.094	0.000	0.000	0.000	0.000
272	A	283	LEU	0	0.068	0.029	34.592	0.005	0.005	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.068	-0.025	35.008	0.005	0.005	0.000	0.000	0.000	0.000
274	A	285	MET	0	-0.038	-0.021	33.518	0.001	0.001	0.000	0.000	0.000	0.000
275	A	286	ILE	0	0.013	0.025	36.807	0.004	0.004	0.000	0.000	0.000	0.000
276	A	287	LEU	0	-0.060	-0.041	40.195	0.004	0.004	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.049	-0.044	37.970	0.001	0.001	0.000	0.000	0.000	0.000
278	A	289	ASP	-1	-0.867	-0.921	40.608	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.075	-0.004	35.175	0.003	0.003	0.000	0.000	0.000	0.000
280	A	291	PRO	0	0.044	0.011	36.081	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.787	-0.894	30.301	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	293	ILE	0	0.063	0.034	27.554	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	ARG	1	0.823	0.905	25.895	0.032	0.032	0.000	0.000	0.000	0.000
284	A	295	LEU	0	0.019	0.009	27.975	0.001	0.001	0.000	0.000	0.000	0.000
285	A	296	PHE	0	0.030	0.020	28.695	0.002	0.002	0.000	0.000	0.000	0.000
286	A	297	TRP	0	-0.098	-0.062	22.869	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	298	CYS	0	-0.045	0.001	26.831	0.009	0.009	0.000	0.000	0.000	0.000
288	A	299	GLU	-1	-0.896	-0.971	25.800	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	300	ASP	-1	-0.880	-0.939	30.439	0.012	0.012	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.828	-0.926	33.642	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.725	0.859	35.558	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.011	0.004	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.032	0.016	32.245	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	305	LYS	1	0.973	1.006	35.098	0.004	0.004	0.000	0.000	0.000	0.000
295	A	306	GLN	0	-0.049	-0.023	38.760	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	307	PHE	0	-0.007	-0.010	37.558	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	308	CYS	0	-0.050	-0.020	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	VAL	0	0.009	0.019	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	310	SER	0	-0.001	0.013	43.371	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	311	ASN	0	0.000	-0.030	45.315	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	312	ILE	0	0.056	0.038	41.079	0.001	0.001	0.000	0.000	0.000	0.000
302	A	313	ASN	0	-0.031	-0.037	43.077	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.068	-0.010	45.504	0.002	0.002	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.955	0.966	44.759	0.033	0.033	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.012	-0.007	42.494	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	LYS	1	0.934	0.957	43.596	0.024	0.024	0.000	0.000	0.000	0.000
307	A	318	PHE	0	0.006	0.022	36.544	0.003	0.003	0.000	0.000	0.000	0.000
308	A	319	GLN	0	0.022	0.010	41.219	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	PRO	0	-0.006	-0.003	39.689	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	LEU	0	-0.016	0.004	35.620	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	SER	0	0.004	-0.060	37.631	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	LYS	1	0.895	0.947	33.934	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	324	TYR	0	-0.001	-0.001	36.307	0.005	0.005	0.000	0.000	0.000	0.000
314	A	325	PRO	0	-0.021	-0.008	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	ALA	0	0.008	0.006	40.807	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	327	VAL	0	-0.055	-0.028	43.363	0.003	0.003	0.000	0.000	0.000	0.000
317	A	328	ILE	0	0.022	0.004	44.530	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	329	ASN	0	-0.148	-0.060	48.316	0.001	0.001	0.000	0.000	0.000	0.000
319	A	330	ASP	-1	-0.767	-0.896	51.814	0.011	0.011	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.037	-0.018	54.322	0.001	0.001	0.000	0.000	0.000	0.000
321	A	332	SER	0	0.014	-0.006	57.816	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	333	PHE	0	-0.006	-0.002	60.216	0.001	0.001	0.000	0.000	0.000	0.000
323	A	334	TRP	0	-0.011	-0.025	63.707	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	LEU	0	-0.017	-0.030	63.206	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	PRO	0	-0.044	0.023	67.092	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.015	-0.049	69.848	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	GLU	-1	-0.968	-0.990	71.692	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	339	ASN	0	-0.019	0.013	69.952	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	340	TYR	0	0.045	-0.002	60.750	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	ALA	0	0.024	0.024	63.006	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.755	-0.831	57.869	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	343	ASN	0	-0.027	-0.039	57.356	0.001	0.001	0.000	0.000	0.000	0.000
333	A	344	ASP	-1	-0.840	-0.889	59.092	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	345	PHE	0	-0.038	-0.034	56.642	0.001	0.001	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.059	-0.042	54.705	0.001	0.001	0.000	0.000	0.000	0.000
336	A	347	ASP	-1	-0.852	-0.925	55.925	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.017	0.025	58.268	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	VAL	0	-0.008	0.003	53.905	0.001	0.001	0.000	0.000	0.000	0.000
339	A	350	ARG	1	0.945	0.966	50.181	0.008	0.008	0.000	0.000	0.000	0.000
340	A	351	THR	0	-0.048	-0.018	55.184	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	352	ILE	0	-0.063	-0.046	57.921	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	GLY	0	-0.030	-0.047	55.831	0.000	0.000	0.000	0.000	0.000	0.000
343	A	354	GLY	0	0.009	0.036	53.453	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.941	-0.966	50.759	0.001	0.001	0.000	0.000	0.000	0.000
345	A	356	LEU	0	-0.061	-0.022	47.977	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	VAL	0	0.028	-0.010	48.923	0.002	0.002	0.000	0.000	0.000	0.000
347	A	358	GLU	-1	-0.830	-0.895	41.821	0.005	0.005	0.000	0.000	0.000	0.000
348	A	359	LYS	1	0.879	0.916	42.090	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	360	VAL	0	0.025	0.032	47.364	0.002	0.002	0.000	0.000	0.000	0.000
350	A	361	ASP	-1	-0.889	-0.938	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	362	LEU	0	-0.007	0.015	50.931	0.001	0.001	0.000	0.000	0.000	0.000
352	A	363	ILE	0	-0.064	-0.056	50.742	0.000	0.000	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.938	-0.976	52.962	0.008	0.008	0.000	0.000	0.000	0.000
354	A	365	LYS	1	0.905	0.966	56.242	0.000	0.000	0.000	0.000	0.000	0.000
355	A	366	PHE	0	0.009	0.007	59.532	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	VAL	0	0.039	0.007	62.238	0.000	0.000	0.000	0.000	0.000	0.000
357	A	368	HIS	0	-0.007	0.028	65.703	0.000	0.000	0.000	0.000	0.000	0.000
358	A	369	PRO	0	0.021	0.000	67.067	0.000	0.000	0.000	0.000	0.000	0.000
359	A	370	LYS	1	0.957	0.964	69.756	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	371	THR	0	-0.012	-0.002	71.190	0.000	0.000	0.000	0.000	0.000	0.000
361	A	372	HIS	0	0.005	-0.003	70.629	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	373	LYS	1	0.953	0.990	70.056	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	374	THR	0	0.018	-0.002	63.993	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	SER	0	0.012	0.037	61.811	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	HIS	0	-0.024	0.005	59.349	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	CYS	0	-0.008	0.008	56.158	0.001	0.001	0.000	0.000	0.000	0.000
367	A	378	TYR	0	0.019	-0.042	54.650	0.000	0.000	0.000	0.000	0.000	0.000
368	A	379	ARG	1	0.880	0.943	47.665	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	380	ILE	0	0.009	0.008	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	381	THR	0	-0.047	-0.068	44.653	0.002	0.002	0.000	0.000	0.000	0.000
371	A	382	TYR	0	0.023	-0.010	47.109	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	383	ARG	1	0.811	0.872	38.966	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	384	HIS	0	0.079	0.086	44.974	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	385	MET	0	0.061	0.073	39.178	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-0.918	-0.965	40.969	0.002	0.002	0.000	0.000	0.000	0.000
376	A	387	ARG	1	0.917	0.953	41.549	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	388	THR	0	-0.016	-0.002	41.843	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	389	LEU	0	0.024	0.027	43.516	0.000	0.000	0.000	0.000	0.000	0.000
379	A	390	SER	0	-0.009	0.000	46.806	0.001	0.001	0.000	0.000	0.000	0.000
380	A	391	GLN	0	0.103	0.021	49.110	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	392	ARG	1	0.918	0.956	51.344	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	393	GLU	-1	-0.943	-0.982	49.860	0.013	0.013	0.000	0.000	0.000	0.000
383	A	394	VAL	0	0.077	0.040	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	395	ARG	1	0.983	0.997	53.037	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	396	HIS	0	0.023	0.032	55.974	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	397	ILE	0	0.018	0.024	54.166	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	398	HIS	0	0.092	0.080	55.385	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	399	GLN	0	-0.022	-0.042	57.089	0.000	0.000	0.000	0.000	0.000	0.000
389	A	400	ALA	0	-0.064	-0.007	59.874	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	401	LEU	0	0.041	0.007	57.291	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	402	GLN	0	-0.048	-0.028	60.647	0.000	0.000	0.000	0.000	0.000	0.000
392	A	403	GLU	-1	-0.896	-0.941	63.011	0.005	0.005	0.000	0.000	0.000	0.000
393	A	404	ALA	0	-0.015	0.001	63.328	0.000	0.000	0.000	0.000	0.000	0.000
394	A	405	ALA	0	-0.012	-0.050	62.379	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	VAL	0	-0.013	0.008	64.415	0.000	0.000	0.000	0.000	0.000	0.000
396	A	407	GLN	0	-0.071	-0.051	67.820	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	408	LEU	0	-0.021	0.000	65.697	0.000	0.000	0.000	0.000	0.000	0.000
398	A	409	LEU	0	-0.007	0.032	62.812	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	410	GLY	0	-0.014	0.007	67.376	0.000	0.000	0.000	0.000	0.000	0.000
400	A	411	VAL	0	-0.037	-0.016	65.003	0.000	0.000	0.000	0.000	0.000	0.000
401	A	412	GLU	-1	-0.934	-0.968	68.225	0.005	0.005	0.000	0.000	0.000	0.000
402	A	413	GLY	0	0.035	-0.023	65.353	0.000	0.000	0.000	0.000	0.000	0.000
403	A	414	ARG	1	0.848	0.937	63.116	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	415	PHE	0	-0.022	0.010	62.172	0.000	0.000	0.000	0.000	0.000	0.000

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