FMO DATABASE

FMODB ID: 8NN9Y

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	OptHSide
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	-6980304.784446
FMO2-HF: Nuclear repulsion	6815329.756375
FMO2-HF: Total energy	-164975.028071
FMO2-MP2: Total energy	-165461.018724

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.
-2.235	0.511	0.047	-1.327	-1.466	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 : 0.051 / q_NPA : 0.027

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	-0.045	-0.022	3.245	-0.250	1.628	0.021	-1.012	-0.887	0.005
4	A	15	VAL	0	0.020	0.009	3.458	-0.340	0.260	0.026	-0.262	-0.364	-0.002
5	A	16	GLU	-1	-0.946	-0.968	5.970	0.024	0.024	0.000	0.000	0.000	0.000
6	A	17	LEU	0	-0.052	-0.024	9.371	0.152	0.152	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.005	-0.010	12.012	0.061	0.061	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.025	0.028	14.858	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.951	0.969	13.735	0.187	0.187	0.000	0.000	0.000	0.000
10	A	21	SER	0	0.059	0.035	8.754	0.084	0.084	0.000	0.000	0.000	0.000
11	A	22	TYR	0	-0.053	-0.035	8.701	0.017	0.017	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.027	-0.001	7.363	-0.328	-0.328	0.000	0.000	0.000	0.000
13	A	24	GLN	0	0.000	0.027	3.730	-0.303	-0.035	0.000	-0.053	-0.215	0.000
14	A	25	ASP	-1	-0.737	-0.884	7.190	-0.858	-0.858	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.884	-0.929	8.410	-0.792	-0.792	0.000	0.000	0.000	0.000
16	A	27	HIS	0	-0.051	-0.036	10.785	0.272	0.272	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.033	-0.032	6.250	0.390	0.390	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.054	-0.032	8.481	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.027	0.013	8.830	0.209	0.209	0.000	0.000	0.000	0.000
20	A	31	THR	0	0.012	0.011	8.403	0.236	0.236	0.000	0.000	0.000	0.000
21	A	32	ARG	1	1.039	1.011	10.043	-0.835	-0.835	0.000	0.000	0.000	0.000
22	A	33	LYS	1	0.898	0.943	11.088	-0.507	-0.507	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.029	0.038	13.900	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.074	0.030	8.996	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	36	THR	0	-0.093	-0.053	13.185	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.876	0.934	15.416	-0.260	-0.260	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.063	0.031	14.685	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.027	0.028	17.384	0.019	0.019	0.000	0.000	0.000	0.000
29	A	40	ARG	1	0.760	0.880	19.704	-0.170	-0.170	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.058	-0.035	21.843	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	42	LEU	0	0.095	0.043	24.290	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	HIS	0	0.052	0.062	25.039	0.009	0.009	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.049	-0.072	28.457	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.023	0.027	28.427	0.004	0.004	0.000	0.000	0.000	0.000
35	A	46	GLN	0	0.014	-0.043	30.626	0.002	0.002	0.000	0.000	0.000	0.000
36	A	47	HIS	0	-0.016	0.028	34.242	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	48	HIS	0	0.029	0.006	29.513	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	49	PRO	0	0.045	0.025	33.432	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.023	-0.016	29.555	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	51	TRP	0	-0.010	-0.003	32.593	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.026	0.032	33.809	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	53	ILE	0	0.014	-0.003	35.524	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.806	0.903	31.468	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.711	-0.874	35.871	0.012	0.012	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.748	0.910	38.875	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.041	0.015	38.086	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.797	0.898	35.370	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.878	-0.912	39.773	0.011	0.011	0.000	0.000	0.000	0.000
49	A	60	HIS	0	-0.008	0.007	43.325	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	61	PHE	0	0.018	-0.020	40.152	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	TYR	0	-0.052	-0.001	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.843	0.897	44.915	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.011	0.009	47.364	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	65	TYR	0	-0.034	-0.031	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.006	0.000	47.147	0.001	0.001	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.013	0.037	47.450	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.941	0.959	48.540	0.026	0.026	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.017	-0.025	50.723	0.001	0.001	0.000	0.000	0.000	0.000
59	A	70	GLY	0	0.070	0.042	50.118	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.058	-0.024	44.260	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.037	0.012	43.302	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.003	0.003	43.826	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.018	0.013	40.042	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.025	-0.003	37.230	0.003	0.003	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.010	-0.011	35.204	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	TYR	0	0.017	0.015	30.515	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.816	-0.891	30.203	0.008	0.008	0.000	0.000	0.000	0.000
68	A	79	ASN	0	-0.032	-0.017	25.238	0.005	0.005	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.079	0.037	25.138	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.032	-0.014	19.596	0.016	0.016	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.022	0.003	18.386	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	83	VAL	0	-0.030	-0.020	14.574	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.027	0.018	17.403	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.015	-0.032	18.376	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	86	THR	0	0.033	0.011	18.695	0.030	0.030	0.000	0.000	0.000	0.000
76	A	87	TRP	0	0.028	0.010	20.504	0.023	0.023	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.003	0.015	22.755	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	89	ASN	0	0.031	0.008	21.938	0.037	0.037	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.025	-0.024	19.941	0.014	0.014	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.769	-0.887	25.056	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.053	-0.013	27.297	0.017	0.017	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.007	-0.011	28.939	0.012	0.012	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.019	0.008	30.770	0.005	0.005	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.030	0.010	26.810	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.031	0.023	28.294	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.016	0.008	26.070	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.897	-0.949	24.479	-0.207	-0.207	0.000	0.000	0.000	0.000
88	A	99	HIS	0	0.026	0.036	25.853	0.011	0.011	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.056	0.000	25.211	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.039	-0.028	24.140	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.799	0.898	21.477	0.203	0.203	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.957	0.991	20.081	0.072	0.072	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.975	0.990	11.420	0.374	0.374	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.058	-0.033	16.298	0.019	0.019	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.846	-0.913	17.672	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.047	-0.032	17.821	0.033	0.033	0.000	0.000	0.000	0.000
97	A	108	TYR	0	0.001	-0.001	13.293	0.018	0.018	0.000	0.000	0.000	0.000
98	A	109	TYR	0	0.002	-0.001	12.755	0.019	0.019	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.047	-0.026	9.564	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.013	-0.005	9.297	-0.222	-0.222	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.964	0.977	11.426	0.646	0.646	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.084	-0.053	14.461	0.106	0.106	0.000	0.000	0.000	0.000
103	A	114	HIS	0	0.053	0.035	14.093	0.005	0.005	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.042	-0.004	14.313	-0.074	-0.074	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.007	0.001	14.362	0.030	0.030	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.777	0.873	17.202	0.064	0.064	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.062	0.036	20.963	0.025	0.025	0.000	0.000	0.000	0.000
108	A	119	HIS	1	0.810	0.903	22.356	0.116	0.116	0.000	0.000	0.000	0.000
109	A	120	THR	0	0.059	0.016	25.615	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	121	SER	0	-0.087	-0.058	27.412	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.059	-0.036	24.541	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	123	HIS	0	0.017	0.009	23.889	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	GLN	0	-0.029	-0.011	28.315	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	125	TRP	0	0.018	0.006	29.959	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.857	-0.914	27.386	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.038	-0.026	30.830	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.012	0.005	33.366	0.004	0.004	0.000	0.000	0.000	0.000
118	A	129	HIS	0	-0.045	-0.010	33.411	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.064	-0.028	33.907	0.003	0.003	0.000	0.000	0.000	0.000
120	A	131	GLY	0	0.055	0.022	35.799	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.103	-0.028	35.629	0.004	0.004	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.761	-0.878	38.979	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.021	-0.035	40.370	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	PHE	0	-0.047	-0.017	33.692	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	LEU	0	0.038	0.017	35.463	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.040	-0.014	28.932	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.000	-0.004	30.586	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.010	0.001	26.436	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	ASP	-1	-0.829	-0.888	21.214	0.029	0.029	0.000	0.000	0.000	0.000
130	A	141	VAL	0	-0.039	-0.002	22.071	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.040	-0.069	18.103	0.042	0.042	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.981	0.996	20.153	0.008	0.008	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.749	0.867	15.470	0.010	0.010	0.000	0.000	0.000	0.000
134	A	145	ASP	-1	-0.842	-0.921	18.639	0.012	0.012	0.000	0.000	0.000	0.000
135	A	146	GLN	0	-0.036	-0.027	21.012	0.041	0.041	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.055	-0.033	20.476	0.008	0.008	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.889	-0.922	24.767	0.073	0.073	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.008	-0.012	28.504	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.018	0.001	31.259	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	151	HIS	1	0.857	0.934	26.265	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	152	TYR	0	0.046	0.005	23.088	0.032	0.032	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.054	-0.019	18.765	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	154	ILE	0	-0.063	-0.022	20.240	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	155	PHE	0	0.018	0.016	22.126	0.007	0.007	0.000	0.000	0.000	0.000
145	A	156	HIS	1	0.825	0.882	24.868	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	157	GLN	0	0.041	0.014	27.447	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	158	LEU	0	0.013	0.011	29.760	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.762	-0.841	31.164	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.038	-0.026	33.445	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.013	-0.003	35.376	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.872	0.971	38.266	0.029	0.029	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.010	0.017	39.425	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.036	-0.029	43.419	0.004	0.004	0.000	0.000	0.000	0.000
154	A	165	SER	0	0.034	0.019	47.166	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.957	0.975	49.668	0.036	0.036	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.016	-0.024	52.054	0.001	0.001	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.879	-0.954	49.758	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.056	0.003	49.553	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	PHE	0	-0.015	-0.015	52.360	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.033	0.005	56.007	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.037	0.055	57.964	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.052	-0.052	58.726	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.933	0.963	61.692	0.016	0.016	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.909	-0.956	62.579	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	176	GLY	0	0.035	0.031	63.927	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.977	-0.982	60.082	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.075	-0.037	61.504	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.016	-0.025	57.305	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLN	0	0.025	0.021	54.804	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.011	-0.010	48.714	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.028	-0.021	47.140	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.865	-0.930	51.202	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	184	GLN	0	-0.005	-0.012	49.525	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	185	SER	0	-0.019	0.006	51.638	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	SER	0	0.024	0.000	49.090	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.731	0.862	40.267	0.067	0.067	0.000	0.000	0.000	0.000
177	A	188	SER	0	0.020	0.033	46.905	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.049	-0.037	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	HIS	0	0.058	-0.003	46.272	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.851	0.948	46.625	0.044	0.044	0.000	0.000	0.000	0.000
181	A	192	GLN	0	0.085	0.028	41.480	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.871	-0.949	43.379	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.028	0.000	44.229	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	HIS	0	-0.033	-0.023	43.893	0.002	0.002	0.000	0.000	0.000	0.000
185	A	196	THR	0	0.027	0.004	48.695	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	MET	0	-0.005	-0.003	51.610	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.823	-0.907	52.990	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	199	ALA	0	0.049	0.026	50.335	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.006	-0.019	47.448	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.861	0.912	49.238	0.027	0.027	0.000	0.000	0.000	0.000
191	A	202	LEU	0	0.005	0.021	51.643	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	VAL	0	0.017	0.028	45.171	0.002	0.002	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.797	-0.895	46.282	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	205	PHE	0	0.031	0.026	47.406	0.003	0.003	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.786	-0.888	46.730	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.005	0.001	41.376	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.813	0.890	44.952	0.025	0.025	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.036	0.016	46.683	0.003	0.003	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.051	-0.036	43.740	0.003	0.003	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.001	0.006	40.377	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	THR	0	-0.020	-0.033	44.484	0.003	0.003	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.836	0.911	47.544	0.012	0.012	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.005	-0.013	40.549	0.003	0.003	0.000	0.000	0.000	0.000
204	A	215	MET	0	-0.017	-0.016	40.573	0.004	0.004	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.058	0.040	44.907	0.003	0.003	0.000	0.000	0.000	0.000
206	A	217	HIS	0	-0.052	-0.012	44.727	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.063	-0.024	41.012	0.003	0.003	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.008	-0.032	40.849	0.004	0.004	0.000	0.000	0.000	0.000
209	A	220	GLY	0	-0.068	-0.035	46.225	0.003	0.003	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.911	-0.966	49.932	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.953	-0.954	51.123	0.015	0.015	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.046	-0.014	46.039	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	GLU	-1	-0.914	-0.949	48.286	0.005	0.005	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.015	-0.013	45.662	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.792	0.882	43.756	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	TRP	0	-0.007	-0.021	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.005	0.012	41.182	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	ASP	-1	-0.886	-0.951	42.193	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	230	CYS	0	-0.065	-0.027	37.662	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	TYR	0	-0.022	-0.019	33.793	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	232	PHE	0	0.012	-0.002	32.716	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.055	-0.029	30.439	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.035	0.012	30.148	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	235	THR	0	0.010	0.006	34.434	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	HIS	0	-0.019	-0.004	37.811	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	237	PRO	0	-0.034	0.003	40.864	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	SER	0	-0.031	-0.009	38.512	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	239	PHE	0	0.040	0.011	40.440	0.002	0.002	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.855	-0.952	35.415	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.040	-0.001	39.901	0.003	0.003	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.793	-0.873	40.058	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.029	-0.037	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.019	0.006	42.863	0.004	0.004	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.011	-0.013	44.101	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.034	-0.001	43.791	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	GLY	0	-0.018	-0.002	45.971	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.967	-0.971	42.203	0.025	0.025	0.000	0.000	0.000	0.000
238	A	249	TRP	0	-0.008	-0.024	43.641	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.012	0.009	38.550	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	GLU	-1	-0.776	-0.857	34.561	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	252	VAL	0	-0.040	-0.026	36.589	0.004	0.004	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.024	-0.026	35.525	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.076	0.056	35.387	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.091	-0.046	36.359	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.119	0.048	38.444	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	VAL	0	-0.066	-0.021	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	MET	0	0.015	0.009	37.638	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.793	-0.873	36.915	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	260	GLN	0	0.078	0.035	38.737	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	GLN	0	0.010	0.019	36.200	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	LEU	0	0.003	0.001	33.385	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	263	VAL	0	0.043	0.016	36.144	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	264	ASN	0	-0.032	-0.028	38.605	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	SER	0	-0.083	-0.045	35.273	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.005	-0.004	35.164	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	267	GLY	0	0.043	0.014	36.181	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	268	ALA	0	-0.019	-0.010	39.097	0.005	0.005	0.000	0.000	0.000	0.000
258	A	269	GLN	0	-0.034	-0.021	41.724	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	ASP	-1	-0.963	-0.965	43.649	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	271	ARG	1	0.851	0.932	43.572	0.051	0.051	0.000	0.000	0.000	0.000
261	A	272	ILE	0	0.019	0.009	44.054	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	GLY	0	0.048	0.009	42.321	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	TRP	0	-0.065	-0.016	39.508	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.051	0.012	35.915	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	PHE	0	0.047	-0.003	36.595	0.003	0.003	0.000	0.000	0.000	0.000
266	A	277	GLY	0	0.015	0.022	33.186	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	278	LEU	0	-0.034	-0.001	34.181	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.035	0.007	31.533	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.026	-0.005	30.810	0.004	0.004	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.736	-0.862	27.899	0.054	0.054	0.000	0.000	0.000	0.000
271	A	282	ARG	1	0.874	0.898	31.900	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	283	LEU	0	0.067	0.028	34.658	0.002	0.002	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.057	-0.017	34.813	0.002	0.002	0.000	0.000	0.000	0.000
274	A	285	MET	0	-0.036	-0.018	33.352	0.006	0.006	0.000	0.000	0.000	0.000
275	A	286	ILE	0	0.013	0.022	37.023	0.002	0.002	0.000	0.000	0.000	0.000
276	A	287	LEU	0	-0.074	-0.042	40.313	0.001	0.001	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.074	-0.055	37.754	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	ASP	-1	-0.875	-0.925	40.743	0.050	0.050	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.053	0.003	34.864	0.005	0.005	0.000	0.000	0.000	0.000
280	A	291	PRO	0	0.036	0.013	36.441	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.801	-0.871	30.865	0.102	0.102	0.000	0.000	0.000	0.000
282	A	293	ILE	0	0.061	0.029	27.910	0.011	0.011	0.000	0.000	0.000	0.000
283	A	294	ARG	1	0.833	0.895	26.392	-0.117	-0.117	0.000	0.000	0.000	0.000
284	A	295	LEU	0	0.030	0.017	28.351	0.011	0.011	0.000	0.000	0.000	0.000
285	A	296	PHE	0	0.027	0.003	28.919	0.004	0.004	0.000	0.000	0.000	0.000
286	A	297	TRP	0	-0.113	-0.067	22.602	0.010	0.010	0.000	0.000	0.000	0.000
287	A	298	CYS	0	-0.047	0.005	27.022	0.017	0.017	0.000	0.000	0.000	0.000
288	A	299	GLU	-1	-0.799	-0.917	26.123	0.183	0.183	0.000	0.000	0.000	0.000
289	A	300	ASP	-1	-0.877	-0.922	30.459	0.124	0.124	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.739	-0.868	33.765	0.085	0.085	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.667	0.770	36.595	-0.108	-0.108	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.018	0.016	32.176	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.007	0.000	31.897	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	305	LYS	1	0.858	0.924	35.094	-0.088	-0.088	0.000	0.000	0.000	0.000
295	A	306	GLN	0	-0.029	-0.008	38.756	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	307	PHE	0	-0.004	-0.007	36.878	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	308	CYS	0	-0.067	-0.033	39.494	0.000	0.000	0.000	0.000	0.000	0.000
298	A	309	VAL	0	-0.004	0.012	41.568	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	310	SER	0	0.008	0.015	43.370	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	ASN	0	-0.018	-0.035	45.337	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	312	ILE	0	0.079	0.049	40.850	0.002	0.002	0.000	0.000	0.000	0.000
302	A	313	ASN	0	-0.014	-0.034	43.080	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.041	0.005	45.528	0.000	0.000	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.907	0.941	44.761	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.007	-0.012	42.557	0.000	0.000	0.000	0.000	0.000	0.000
306	A	317	LYS	1	0.947	0.966	43.759	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	318	PHE	0	0.040	0.031	37.039	0.003	0.003	0.000	0.000	0.000	0.000
308	A	319	GLN	0	-0.001	0.000	41.518	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	320	PRO	0	0.001	-0.007	40.169	0.005	0.005	0.000	0.000	0.000	0.000
310	A	321	LEU	0	-0.001	0.021	36.164	0.005	0.005	0.000	0.000	0.000	0.000
311	A	322	SER	0	0.019	-0.029	38.221	0.007	0.007	0.000	0.000	0.000	0.000
312	A	323	LYS	1	0.885	0.960	34.667	-0.119	-0.119	0.000	0.000	0.000	0.000
313	A	324	TYR	0	0.026	0.002	37.102	0.011	0.011	0.000	0.000	0.000	0.000
314	A	325	PRO	0	-0.012	-0.007	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	ALA	0	0.029	0.032	41.497	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	327	VAL	0	-0.054	-0.046	43.924	0.002	0.002	0.000	0.000	0.000	0.000
317	A	328	ILE	0	0.015	0.003	44.522	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	329	ASN	0	-0.096	-0.036	48.710	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	330	ASP	-1	-0.761	-0.877	52.232	0.066	0.066	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.028	-0.004	54.568	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	SER	0	0.002	-0.003	58.053	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	333	PHE	0	0.002	-0.006	60.342	0.000	0.000	0.000	0.000	0.000	0.000
323	A	334	TRP	0	-0.001	-0.030	63.733	0.001	0.001	0.000	0.000	0.000	0.000
324	A	335	LEU	0	-0.016	-0.029	62.982	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	PRO	0	-0.023	0.025	67.083	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	SER	0	-0.032	-0.045	69.841	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	GLU	-1	-0.953	-0.979	71.701	0.024	0.024	0.000	0.000	0.000	0.000
328	A	339	ASN	0	-0.053	-0.015	69.965	0.000	0.000	0.000	0.000	0.000	0.000
329	A	340	TYR	0	0.051	-0.007	60.685	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	ALA	0	-0.011	0.014	63.096	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.748	-0.854	57.855	0.042	0.042	0.000	0.000	0.000	0.000
332	A	343	ASN	0	-0.013	-0.030	57.603	0.002	0.002	0.000	0.000	0.000	0.000
333	A	344	ASP	-1	-0.816	-0.891	59.112	0.032	0.032	0.000	0.000	0.000	0.000
334	A	345	PHE	0	-0.027	-0.030	56.540	0.001	0.001	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.101	-0.077	55.142	0.003	0.003	0.000	0.000	0.000	0.000
336	A	347	ASP	-1	-0.839	-0.925	56.167	0.040	0.040	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.010	0.027	58.525	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	VAL	0	-0.032	-0.002	54.245	0.001	0.001	0.000	0.000	0.000	0.000
339	A	350	ARG	1	0.935	0.971	50.652	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	351	THR	0	-0.037	-0.021	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	352	ILE	0	-0.044	-0.045	58.729	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	GLY	0	-0.023	-0.035	56.455	0.001	0.001	0.000	0.000	0.000	0.000
343	A	354	GLY	0	0.022	0.040	53.986	0.002	0.002	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.966	-0.977	51.406	0.056	0.056	0.000	0.000	0.000	0.000
345	A	356	LEU	0	-0.048	-0.021	48.598	0.003	0.003	0.000	0.000	0.000	0.000
346	A	357	VAL	0	0.022	-0.010	49.537	0.002	0.002	0.000	0.000	0.000	0.000
347	A	358	GLU	-1	-0.770	-0.826	42.218	0.091	0.091	0.000	0.000	0.000	0.000
348	A	359	LYS	1	0.765	0.839	44.223	-0.073	-0.073	0.000	0.000	0.000	0.000
349	A	360	VAL	0	0.029	0.008	47.581	0.001	0.001	0.000	0.000	0.000	0.000
350	A	361	ASP	-1	-0.812	-0.873	47.699	0.067	0.067	0.000	0.000	0.000	0.000
351	A	362	LEU	0	-0.008	0.013	50.926	0.000	0.000	0.000	0.000	0.000	0.000
352	A	363	ILE	0	-0.057	-0.050	50.370	0.001	0.001	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.911	-0.963	52.953	0.049	0.049	0.000	0.000	0.000	0.000
354	A	365	LYS	1	0.875	0.946	56.231	-0.039	-0.039	0.000	0.000	0.000	0.000
355	A	366	PHE	0	0.016	0.014	59.523	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	367	VAL	0	0.033	0.000	62.227	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	368	HIS	0	0.007	0.028	65.693	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	369	PRO	0	0.033	0.002	67.042	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	370	LYS	1	0.906	0.945	69.745	-0.033	-0.033	0.000	0.000	0.000	0.000
360	A	371	THR	0	0.025	0.006	71.183	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	372	HIS	0	-0.016	0.003	70.576	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	373	LYS	1	0.850	0.926	70.029	-0.032	-0.032	0.000	0.000	0.000	0.000
363	A	374	THR	0	0.014	-0.004	64.082	0.001	0.001	0.000	0.000	0.000	0.000
364	A	375	SER	0	0.001	0.035	61.699	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	HIS	0	0.003	0.021	59.308	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	CYS	0	-0.010	-0.001	56.241	0.000	0.000	0.000	0.000	0.000	0.000
367	A	378	TYR	0	0.029	0.013	54.694	0.001	0.001	0.000	0.000	0.000	0.000
368	A	379	ARG	1	0.841	0.912	47.736	-0.068	-0.068	0.000	0.000	0.000	0.000
369	A	380	ILE	0	-0.007	-0.005	50.698	0.001	0.001	0.000	0.000	0.000	0.000
370	A	381	THR	0	-0.038	-0.029	44.747	0.003	0.003	0.000	0.000	0.000	0.000
371	A	382	TYR	0	0.055	0.026	47.538	0.000	0.000	0.000	0.000	0.000	0.000
372	A	383	ARG	1	0.799	0.871	39.466	-0.094	-0.094	0.000	0.000	0.000	0.000
373	A	384	HIS	0	0.055	0.059	45.822	0.001	0.001	0.000	0.000	0.000	0.000
374	A	385	MET	0	0.041	0.056	39.882	0.006	0.006	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-0.887	-0.946	41.694	0.077	0.077	0.000	0.000	0.000	0.000
376	A	387	ARG	1	0.867	0.921	42.318	-0.063	-0.063	0.000	0.000	0.000	0.000
377	A	388	THR	0	0.007	0.001	42.603	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	LEU	0	-0.025	0.000	44.405	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	390	SER	0	-0.009	0.000	47.616	0.002	0.002	0.000	0.000	0.000	0.000
380	A	391	GLN	0	0.095	0.020	49.975	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	392	ARG	1	0.918	0.960	52.091	-0.058	-0.058	0.000	0.000	0.000	0.000
382	A	393	GLU	-1	-0.881	-0.937	50.545	0.067	0.067	0.000	0.000	0.000	0.000
383	A	394	VAL	0	0.064	0.034	50.633	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	395	ARG	1	0.999	1.006	53.755	-0.059	-0.059	0.000	0.000	0.000	0.000
385	A	396	HIS	0	0.013	0.025	56.628	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	397	ILE	0	0.020	0.017	54.934	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	398	HIS	0	0.059	0.031	55.646	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	399	GLN	0	-0.018	-0.043	57.613	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	400	ALA	0	-0.071	-0.011	60.577	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	401	LEU	0	0.034	0.003	57.885	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	402	GLN	0	-0.029	-0.013	61.081	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	403	GLU	-1	-0.898	-0.929	63.424	0.035	0.035	0.000	0.000	0.000	0.000
393	A	404	ALA	0	-0.008	0.001	63.814	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	ALA	0	-0.007	-0.019	62.653	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	VAL	0	-0.027	-0.005	64.732	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	407	GLN	0	-0.072	-0.053	68.121	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	408	LEU	0	-0.008	0.003	66.041	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	409	LEU	0	-0.011	0.000	62.937	0.000	0.000	0.000	0.000	0.000	0.000
399	A	410	GLY	0	-0.012	0.011	67.583	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	411	VAL	0	-0.044	-0.018	65.117	0.000	0.000	0.000	0.000	0.000	0.000
401	A	412	GLU	-1	-0.828	-0.895	68.336	0.032	0.032	0.000	0.000	0.000	0.000
402	A	413	GLY	0	0.054	-0.006	65.567	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	ARG	1	0.842	0.950	62.354	-0.044	-0.044	0.000	0.000	0.000	0.000
404	A	415	PHE	0	-0.005	-0.002	62.175	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)