FMO DATABASE

FMODB ID: 49VVN

Calculation Name: 3EHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: A

ChEMBL ID:

UniProt ID: Q43607

Base Structure: X-ray

Registration Date: 2023-09-19

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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6384549.859496
FMO2-HF: Nuclear repulsion	6233939.932271
FMO2-HF: Total energy	-150609.927225
FMO2-MP2: Total energy	-151057.302731

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-2.452	0.921	0.088	-1.489	-1.972	0.002

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.012

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	12	CYS	0	-0.037	0.019	3.833	-3.032	-0.723	0.032	-1.177	-1.164	0.000
4	A	13	GLN	0	-0.016	0.040	3.133	-0.935	0.030	0.057	-0.309	-0.713	0.002
5	A	14	LEU	0	-0.043	-0.040	5.091	-0.417	-0.318	-0.001	-0.003	-0.095	0.000
6	A	15	ASN	0	0.022	-0.004	7.620	0.002	0.002	0.000	0.000	0.000	0.000
7	A	16	GLN	0	0.011	0.010	10.283	0.018	0.018	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.000	0.011	13.127	0.055	0.055	0.000	0.000	0.000	0.000
9	A	18	GLN	0	-0.039	-0.027	15.369	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	19	ALA	0	-0.048	-0.012	18.797	0.056	0.056	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.783	0.863	16.893	-0.491	-0.491	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.770	-0.878	23.173	0.258	0.258	0.000	0.000	0.000	0.000
13	A	22	PRO	0	-0.049	-0.033	23.984	0.017	0.017	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.842	-0.912	20.848	0.373	0.373	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.087	-0.044	22.410	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.825	0.885	26.455	-0.230	-0.230	0.000	0.000	0.000	0.000
17	A	26	ILE	0	0.002	0.036	28.987	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.022	-0.032	31.651	0.009	0.009	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.016	0.013	35.087	0.004	0.004	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.859	-0.930	36.957	0.139	0.139	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.032	-0.003	39.338	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	31	GLY	0	0.034	0.014	37.174	0.007	0.007	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.017	0.011	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	33	ILE	0	0.007	0.002	27.595	0.006	0.006	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.787	-0.856	27.861	0.246	0.246	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.021	0.008	22.703	0.018	0.018	0.000	0.000	0.000	0.000
27	A	36	TRP	0	-0.030	-0.004	19.835	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.004	-0.009	17.471	0.145	0.145	0.000	0.000	0.000	0.000
29	A	38	PHE	0	0.028	0.012	14.631	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	39	ASN	0	-0.022	-0.019	12.885	0.309	0.309	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.024	0.030	11.798	0.102	0.102	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.030	0.008	9.146	0.167	0.167	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.791	-0.906	9.555	0.910	0.910	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.007	0.005	11.711	0.161	0.161	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.012	-0.017	8.206	0.649	0.649	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.022	-0.006	8.317	0.187	0.187	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.009	0.014	10.557	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.067	-0.046	11.560	-0.283	-0.283	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.025	0.006	14.918	0.042	0.042	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.015	0.020	17.619	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.030	0.013	21.097	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.755	0.839	24.467	-0.263	-0.263	0.000	0.000	0.000	0.000
43	A	53	ILE	0	0.001	0.017	27.960	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	54	THR	0	0.030	0.011	30.886	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	55	ILE	0	-0.030	-0.006	34.425	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	56	GLN	0	0.043	0.020	37.294	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.954	0.970	40.786	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	58	ASN	0	0.021	0.004	43.690	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.050	0.032	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.015	-0.015	38.912	0.004	0.004	0.000	0.000	0.000	0.000
51	A	61	HIS	0	-0.061	-0.021	30.163	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.026	-0.002	35.193	0.001	0.001	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.008	-0.015	33.736	0.017	0.017	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.027	-0.011	29.437	0.011	0.011	0.000	0.000	0.000	0.000
55	A	65	TYR	0	0.061	0.046	26.639	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.018	-0.010	22.233	0.020	0.020	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.032	-0.037	18.231	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.025	0.015	18.482	0.050	0.050	0.000	0.000	0.000	0.000
59	A	69	PRO	0	-0.002	0.017	19.167	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	70	GLN	0	0.010	-0.010	21.013	0.035	0.035	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.016	-0.005	23.214	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.031	-0.019	25.129	0.012	0.012	0.000	0.000	0.000	0.000
63	A	73	TYR	0	0.033	0.041	27.855	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.010	-0.016	29.489	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	75	VAL	0	-0.001	-0.020	30.925	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	76	GLN	0	0.017	0.007	33.507	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.031	0.038	37.097	0.006	0.006	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.825	0.888	39.627	-0.137	-0.137	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.069	0.038	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.037	0.004	40.179	0.003	0.003	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.010	-0.008	32.608	0.006	0.006	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.040	0.013	37.089	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.050	-0.024	33.907	0.013	0.013	0.000	0.000	0.000	0.000
74	A	84	VAL	0	0.002	0.006	34.498	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.011	-0.014	32.885	0.020	0.020	0.000	0.000	0.000	0.000
76	A	86	SER	0	0.020	-0.006	34.644	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.005	-0.004	36.567	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	CYS	0	-0.029	0.003	36.994	0.008	0.008	0.000	0.000	0.000	0.000
79	A	89	PRO	0	0.052	0.025	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	90	GLU	-1	-0.890	-0.949	42.689	0.168	0.168	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.041	-0.018	43.879	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	92	PHE	0	-0.035	-0.018	44.843	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.813	-0.897	47.715	0.119	0.119	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.832	-0.909	50.771	0.101	0.101	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.062	-0.038	54.088	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	96	GLN	0	-0.018	-0.002	57.186	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	167	LEU	0	-0.034	-0.018	54.670	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	168	ASP	-1	-0.909	-0.966	48.783	0.135	0.135	0.000	0.000	0.000	0.000
89	A	169	ARG	1	0.830	0.893	48.433	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	170	HIS	0	0.004	-0.004	43.611	0.000	0.000	0.000	0.000	0.000	0.000
91	A	171	GLN	0	0.041	0.004	38.845	0.008	0.008	0.000	0.000	0.000	0.000
92	A	172	LYS	1	0.905	0.976	40.429	-0.177	-0.177	0.000	0.000	0.000	0.000
93	A	173	THR	0	0.019	0.033	40.130	0.014	0.014	0.000	0.000	0.000	0.000
94	A	174	ARG	1	0.871	0.934	36.471	-0.230	-0.230	0.000	0.000	0.000	0.000
95	A	175	ARG	1	0.987	1.006	39.455	-0.149	-0.149	0.000	0.000	0.000	0.000
96	A	176	ILE	0	-0.029	-0.021	34.902	0.004	0.004	0.000	0.000	0.000	0.000
97	A	177	ARG	1	0.885	0.916	37.460	-0.192	-0.192	0.000	0.000	0.000	0.000
98	A	178	GLU	-1	-0.857	-0.904	36.296	0.183	0.183	0.000	0.000	0.000	0.000
99	A	179	GLY	0	0.009	-0.002	34.407	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	180	ASP	-1	-0.800	-0.875	33.978	0.218	0.218	0.000	0.000	0.000	0.000
101	A	181	VAL	0	0.004	0.007	28.207	0.010	0.010	0.000	0.000	0.000	0.000
102	A	182	VAL	0	-0.037	-0.037	30.003	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	183	ALA	0	0.030	0.012	27.445	0.030	0.030	0.000	0.000	0.000	0.000
104	A	184	ILE	0	-0.025	-0.012	26.877	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	185	PRO	0	0.015	-0.003	25.414	0.041	0.041	0.000	0.000	0.000	0.000
106	A	186	ALA	0	0.051	0.034	22.191	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	187	GLY	0	-0.041	-0.022	24.309	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	188	VAL	0	-0.037	-0.006	26.805	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	189	ALA	0	0.007	-0.020	29.237	0.015	0.015	0.000	0.000	0.000	0.000
110	A	190	TYR	0	-0.031	-0.028	28.043	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	191	TRP	0	0.060	0.052	33.241	0.006	0.006	0.000	0.000	0.000	0.000
112	A	192	SER	0	-0.021	-0.007	34.215	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	193	TYR	0	0.074	0.022	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	194	ASN	0	-0.101	-0.062	39.630	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	195	ASP	-1	-0.851	-0.947	41.114	0.138	0.138	0.000	0.000	0.000	0.000
116	A	196	GLY	0	-0.082	-0.017	43.236	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	197	ASP	-1	-0.869	-0.930	44.801	0.129	0.129	0.000	0.000	0.000	0.000
118	A	198	GLN	0	-0.026	-0.018	41.692	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	199	GLU	-1	-0.906	-0.952	38.625	0.170	0.170	0.000	0.000	0.000	0.000
120	A	200	LEU	0	-0.057	-0.008	36.037	0.002	0.002	0.000	0.000	0.000	0.000
121	A	201	VAL	0	0.011	0.006	32.410	0.008	0.008	0.000	0.000	0.000	0.000
122	A	202	ALA	0	0.004	-0.009	30.708	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	203	VAL	0	-0.001	0.025	25.639	0.005	0.005	0.000	0.000	0.000	0.000
124	A	204	ASN	0	-0.080	-0.048	24.997	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	205	LEU	0	0.018	0.007	20.065	0.021	0.021	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.003	-0.011	19.085	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	207	HIS	0	0.029	0.016	14.693	0.191	0.191	0.000	0.000	0.000	0.000
128	A	208	VAL	0	0.021	-0.003	12.824	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	209	SER	0	0.026	0.030	11.011	0.087	0.087	0.000	0.000	0.000	0.000
130	A	210	SER	0	-0.033	-0.001	12.829	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	211	ASP	-1	-0.882	-0.947	15.809	0.977	0.977	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.086	-0.053	16.866	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	213	ASN	0	-0.027	-0.003	15.101	-0.215	-0.215	0.000	0.000	0.000	0.000
134	A	214	GLN	0	-0.024	-0.021	16.307	0.050	0.050	0.000	0.000	0.000	0.000
135	A	215	LEU	0	-0.070	-0.018	17.598	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	216	ASP	-1	-0.743	-0.862	13.805	0.934	0.934	0.000	0.000	0.000	0.000
137	A	217	GLN	0	0.007	0.006	8.693	-0.318	-0.318	0.000	0.000	0.000	0.000
138	A	218	ASN	0	-0.054	-0.024	12.312	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	219	PRO	0	0.015	0.021	15.622	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	220	ARG	1	0.845	0.898	17.888	-0.743	-0.743	0.000	0.000	0.000	0.000
141	A	221	LYS	1	0.881	0.959	21.894	-0.380	-0.380	0.000	0.000	0.000	0.000
142	A	222	PHE	0	-0.019	0.000	23.467	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	223	TYR	0	-0.001	-0.030	28.001	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	224	LEU	0	-0.017	-0.017	31.413	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	225	ALA	0	0.005	-0.011	34.562	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	226	GLY	0	0.041	0.033	35.798	0.010	0.010	0.000	0.000	0.000	0.000
147	A	227	ASN	0	-0.019	0.002	35.358	0.018	0.018	0.000	0.000	0.000	0.000
148	A	228	PRO	0	-0.070	-0.025	31.491	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	229	GLU	-1	-0.900	-0.941	29.806	0.231	0.231	0.000	0.000	0.000	0.000
150	A	230	ASN	0	-0.064	-0.048	25.776	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	231	GLU	-1	-0.756	-0.846	25.241	0.362	0.362	0.000	0.000	0.000	0.000
152	A	232	PHE	0	-0.011	-0.009	19.995	0.013	0.013	0.000	0.000	0.000	0.000
153	A	233	ASN	0	0.010	-0.019	21.204	0.009	0.009	0.000	0.000	0.000	0.000
154	A	234	GLN	0	0.026	0.007	21.906	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	235	GLN	0	0.004	0.002	23.762	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	236	GLY	0	0.030	0.032	24.362	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	237	GLN	0	-0.039	-0.009	18.827	0.037	0.037	0.000	0.000	0.000	0.000
158	A	268	GLY	0	0.035	0.020	30.681	0.007	0.007	0.000	0.000	0.000	0.000
159	A	269	ASN	0	-0.002	-0.015	31.660	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	270	ASN	0	-0.047	-0.021	31.836	0.019	0.019	0.000	0.000	0.000	0.000
161	A	271	VAL	0	0.050	0.021	30.342	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	272	PHE	0	0.045	0.029	32.985	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	273	SER	0	-0.084	-0.063	34.717	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	274	GLY	0	0.007	0.018	34.277	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	275	PHE	0	-0.058	-0.030	34.780	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	276	ASN	0	0.018	-0.001	38.059	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	277	THR	0	0.012	-0.031	41.363	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	278	GLN	0	-0.025	-0.002	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	279	LEU	0	0.030	0.014	41.171	0.000	0.000	0.000	0.000	0.000	0.000
170	A	280	LEU	0	-0.024	-0.003	40.181	0.001	0.001	0.000	0.000	0.000	0.000
171	A	281	ALA	0	0.059	0.027	42.965	0.001	0.001	0.000	0.000	0.000	0.000
172	A	282	GLN	0	-0.031	-0.004	46.434	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	283	ALA	0	-0.056	-0.028	43.096	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	284	LEU	0	-0.037	-0.033	42.380	0.001	0.001	0.000	0.000	0.000	0.000
175	A	285	ASN	0	-0.074	-0.023	45.759	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	286	VAL	0	0.001	-0.008	47.510	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	287	ASN	0	-0.004	-0.001	49.179	0.004	0.004	0.000	0.000	0.000	0.000
178	A	288	GLU	-1	-0.742	-0.866	48.385	0.104	0.104	0.000	0.000	0.000	0.000
179	A	289	GLU	-1	-0.937	-0.962	47.966	0.101	0.101	0.000	0.000	0.000	0.000
180	A	290	THR	0	-0.037	-0.033	48.231	0.005	0.005	0.000	0.000	0.000	0.000
181	A	291	ALA	0	0.041	0.030	44.588	0.006	0.006	0.000	0.000	0.000	0.000
182	A	292	ARG	1	0.877	0.921	43.504	-0.098	-0.098	0.000	0.000	0.000	0.000
183	A	293	ASN	0	-0.036	-0.052	43.451	0.008	0.008	0.000	0.000	0.000	0.000
184	A	294	LEU	0	-0.032	0.040	40.598	0.004	0.004	0.000	0.000	0.000	0.000
185	A	295	GLN	0	-0.077	-0.036	38.653	0.000	0.000	0.000	0.000	0.000	0.000
186	A	296	GLY	0	0.049	0.041	38.545	0.007	0.007	0.000	0.000	0.000	0.000
187	A	297	GLN	0	0.019	0.010	39.263	0.002	0.002	0.000	0.000	0.000	0.000
188	A	298	ASN	0	-0.048	-0.033	40.514	0.004	0.004	0.000	0.000	0.000	0.000
189	A	299	ASP	-1	-0.816	-0.883	39.344	0.164	0.164	0.000	0.000	0.000	0.000
190	A	300	ASN	0	-0.027	-0.028	39.744	0.007	0.007	0.000	0.000	0.000	0.000
191	A	301	ARG	1	0.823	0.910	39.397	-0.159	-0.159	0.000	0.000	0.000	0.000
192	A	302	ASN	0	0.070	0.032	34.256	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	303	GLN	0	0.006	-0.026	29.791	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	304	ILE	0	-0.030	-0.005	33.579	0.000	0.000	0.000	0.000	0.000	0.000
195	A	305	ILE	0	-0.001	0.004	36.666	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	306	GLN	0	0.013	0.007	40.408	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	307	VAL	0	-0.006	-0.006	43.603	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	308	ARG	1	0.933	0.960	46.087	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	309	GLY	0	-0.031	-0.007	49.798	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	310	ASN	0	-0.001	-0.009	49.327	0.003	0.003	0.000	0.000	0.000	0.000
201	A	311	LEU	0	-0.017	0.004	43.633	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	312	ASP	-1	-0.987	-1.005	47.873	0.114	0.114	0.000	0.000	0.000	0.000
203	A	313	PHE	0	0.072	0.034	44.772	0.002	0.002	0.000	0.000	0.000	0.000
204	A	314	VAL	0	0.008	0.029	48.144	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	315	GLN	0	-0.092	-0.051	45.732	0.002	0.002	0.000	0.000	0.000	0.000
206	A	316	PRO	0	0.032	0.005	47.042	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	317	PRO	0	-0.047	-0.012	49.482	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	318	ARG	1	0.963	0.981	51.512	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	349	LEU	0	0.014	0.012	45.924	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	350	GLU	-1	-0.935	-0.994	41.351	0.158	0.158	0.000	0.000	0.000	0.000
211	A	351	GLU	-1	-0.929	-0.951	42.821	0.134	0.134	0.000	0.000	0.000	0.000
212	A	352	THR	0	-0.033	-0.036	40.296	0.007	0.007	0.000	0.000	0.000	0.000
213	A	353	PHE	0	0.019	0.006	36.111	0.008	0.008	0.000	0.000	0.000	0.000
214	A	355	SER	0	-0.045	-0.011	38.845	0.002	0.002	0.000	0.000	0.000	0.000
215	A	356	LEU	0	-0.042	0.006	32.560	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	357	ARG	1	0.844	0.902	35.172	-0.214	-0.214	0.000	0.000	0.000	0.000
217	A	358	LEU	0	0.059	0.017	31.717	0.008	0.008	0.000	0.000	0.000	0.000
218	A	359	LYS	1	0.814	0.891	31.842	-0.193	-0.193	0.000	0.000	0.000	0.000
219	A	360	GLU	-1	-0.779	-0.841	32.825	0.199	0.199	0.000	0.000	0.000	0.000
220	A	361	ASN	0	-0.111	-0.070	33.641	0.007	0.007	0.000	0.000	0.000	0.000
221	A	362	ILE	0	0.047	0.027	29.453	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	363	GLY	0	0.053	0.032	33.811	0.002	0.002	0.000	0.000	0.000	0.000
223	A	364	ASN	0	-0.082	-0.057	35.541	0.001	0.001	0.000	0.000	0.000	0.000
224	A	365	PRO	0	0.004	-0.022	38.095	0.005	0.005	0.000	0.000	0.000	0.000
225	A	366	GLU	-1	-0.855	-0.922	39.613	0.142	0.142	0.000	0.000	0.000	0.000
226	A	367	ARG	1	0.756	0.855	36.936	-0.193	-0.193	0.000	0.000	0.000	0.000
227	A	368	ALA	0	-0.034	0.011	35.656	0.010	0.010	0.000	0.000	0.000	0.000
228	A	369	ASP	-1	-0.818	-0.907	33.122	0.205	0.205	0.000	0.000	0.000	0.000
229	A	370	ILE	0	-0.019	-0.015	31.020	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	371	PHE	0	-0.004	-0.020	35.093	0.001	0.001	0.000	0.000	0.000	0.000
231	A	372	SER	0	0.007	0.014	37.676	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	373	PRO	0	0.037	0.003	39.421	0.001	0.001	0.000	0.000	0.000	0.000
233	A	374	ARG	1	0.906	0.953	41.411	-0.082	-0.082	0.000	0.000	0.000	0.000
234	A	375	ALA	0	0.014	0.016	36.136	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	376	GLY	0	0.065	0.035	35.076	0.003	0.003	0.000	0.000	0.000	0.000
236	A	377	ARG	1	0.829	0.932	35.073	-0.180	-0.180	0.000	0.000	0.000	0.000
237	A	378	ILE	0	0.028	0.004	29.015	0.006	0.006	0.000	0.000	0.000	0.000
238	A	379	SER	0	0.042	0.051	31.539	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	380	THR	0	-0.058	-0.045	27.395	0.023	0.023	0.000	0.000	0.000	0.000
240	A	381	LEU	0	-0.027	-0.003	28.041	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	382	ASN	0	0.079	0.011	26.541	0.023	0.023	0.000	0.000	0.000	0.000
242	A	383	SER	0	0.019	-0.011	26.988	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	384	HIS	0	-0.070	-0.017	29.207	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	385	ASN	0	-0.037	-0.007	31.184	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	386	LEU	0	-0.001	-0.017	29.756	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	387	PRO	0	0.026	-0.003	30.238	0.020	0.020	0.000	0.000	0.000	0.000
247	A	388	ILE	0	-0.006	-0.008	27.794	0.009	0.009	0.000	0.000	0.000	0.000
248	A	389	LEU	0	-0.009	0.019	25.633	0.021	0.021	0.000	0.000	0.000	0.000
249	A	390	ARG	1	0.988	0.996	24.878	-0.245	-0.245	0.000	0.000	0.000	0.000
250	A	391	PHE	0	-0.074	-0.021	24.972	0.024	0.024	0.000	0.000	0.000	0.000
251	A	392	LEU	0	0.038	-0.014	22.486	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	393	ARG	1	0.867	0.961	19.576	-0.457	-0.457	0.000	0.000	0.000	0.000
253	A	394	LEU	0	0.023	0.021	19.049	0.071	0.071	0.000	0.000	0.000	0.000
254	A	395	SER	0	-0.048	-0.015	22.024	-0.066	-0.066	0.000	0.000	0.000	0.000
255	A	396	ALA	0	-0.029	-0.024	23.073	0.036	0.036	0.000	0.000	0.000	0.000
256	A	397	GLU	-1	-0.779	-0.841	25.210	0.282	0.282	0.000	0.000	0.000	0.000
257	A	398	ARG	1	0.812	0.898	27.115	-0.204	-0.204	0.000	0.000	0.000	0.000
258	A	399	GLY	0	0.033	0.029	29.621	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	400	PHE	0	-0.040	-0.041	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	401	PHE	0	-0.036	0.006	30.026	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	402	TYR	0	-0.078	-0.044	34.225	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	403	ARG	1	0.938	0.947	36.729	-0.099	-0.099	0.000	0.000	0.000	0.000
263	A	404	ASN	0	-0.032	-0.001	35.339	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	405	GLY	0	0.064	0.052	35.037	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	406	ILE	0	-0.005	-0.037	30.295	0.002	0.002	0.000	0.000	0.000	0.000
266	A	407	TYR	0	0.019	-0.017	25.840	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	408	SER	0	-0.083	-0.064	27.485	0.007	0.007	0.000	0.000	0.000	0.000
268	A	409	PRO	0	0.042	0.038	25.280	0.016	0.016	0.000	0.000	0.000	0.000
269	A	410	HIS	0	-0.038	-0.021	21.972	0.013	0.013	0.000	0.000	0.000	0.000
270	A	411	TRP	0	0.054	0.045	17.923	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	412	ASN	0	-0.014	-0.009	17.005	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	413	VAL	0	-0.009	-0.006	17.208	0.015	0.015	0.000	0.000	0.000	0.000
273	A	414	ASN	0	0.011	0.002	16.388	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	415	ALA	0	-0.003	0.001	15.480	0.062	0.062	0.000	0.000	0.000	0.000
275	A	416	HIS	0	0.083	0.060	9.566	-0.354	-0.354	0.000	0.000	0.000	0.000
276	A	417	SER	0	-0.001	-0.016	14.971	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	418	VAL	0	0.000	0.024	16.509	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	419	VAL	0	-0.021	-0.022	18.890	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	420	TYR	0	0.049	0.028	22.258	0.001	0.001	0.000	0.000	0.000	0.000
280	A	421	VAL	0	0.007	0.006	25.195	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	422	ILE	0	-0.003	-0.002	28.017	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	423	ARG	1	0.867	0.904	31.164	-0.161	-0.161	0.000	0.000	0.000	0.000
283	A	424	GLY	0	-0.048	-0.005	33.004	0.001	0.001	0.000	0.000	0.000	0.000
284	A	425	ASN	0	-0.041	-0.039	31.206	0.010	0.010	0.000	0.000	0.000	0.000
285	A	426	ALA	0	0.068	0.008	28.435	0.002	0.002	0.000	0.000	0.000	0.000
286	A	427	ARG	1	0.826	0.921	25.653	-0.054	-0.054	0.000	0.000	0.000	0.000
287	A	428	VAL	0	-0.023	-0.025	21.836	0.006	0.006	0.000	0.000	0.000	0.000
288	A	429	GLN	0	-0.061	-0.049	21.597	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	430	VAL	0	-0.020	-0.016	16.155	0.024	0.024	0.000	0.000	0.000	0.000
290	A	431	VAL	0	-0.024	-0.010	16.762	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	432	ASN	0	0.060	0.025	11.673	0.050	0.050	0.000	0.000	0.000	0.000
292	A	433	GLU	-1	-0.895	-0.965	9.339	0.060	0.060	0.000	0.000	0.000	0.000
293	A	434	ASN	0	-0.056	-0.022	11.146	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	435	GLY	0	-0.039	-0.007	15.157	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	436	ASP	-1	-0.885	-0.933	14.705	-0.183	-0.183	0.000	0.000	0.000	0.000
296	A	437	ALA	0	-0.039	-0.042	15.989	0.039	0.039	0.000	0.000	0.000	0.000
297	A	438	ILE	0	-0.021	0.000	11.169	0.004	0.004	0.000	0.000	0.000	0.000
298	A	439	LEU	0	-0.001	0.005	15.034	0.014	0.014	0.000	0.000	0.000	0.000
299	A	440	ASP	-1	-0.780	-0.861	18.104	0.068	0.068	0.000	0.000	0.000	0.000
300	A	441	GLN	0	0.048	0.037	21.775	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	442	GLU	-1	-0.873	-0.928	24.123	0.121	0.121	0.000	0.000	0.000	0.000
302	A	443	VAL	0	-0.037	0.001	23.442	0.000	0.000	0.000	0.000	0.000	0.000
303	A	444	GLN	0	-0.054	-0.053	26.347	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	445	GLN	0	-0.007	-0.022	28.446	0.013	0.013	0.000	0.000	0.000	0.000
305	A	446	GLY	0	-0.019	0.008	29.349	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	447	GLN	0	0.077	0.028	24.627	0.025	0.025	0.000	0.000	0.000	0.000
307	A	448	LEU	0	-0.045	-0.014	19.402	0.005	0.005	0.000	0.000	0.000	0.000
308	A	449	PHE	0	0.000	-0.022	19.515	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	450	ILE	0	-0.002	0.002	14.013	0.027	0.027	0.000	0.000	0.000	0.000
310	A	451	VAL	0	0.002	0.007	16.179	-0.052	-0.052	0.000	0.000	0.000	0.000
311	A	452	PRO	0	0.042	0.021	10.886	0.064	0.064	0.000	0.000	0.000	0.000
312	A	453	GLN	0	0.032	0.003	11.062	-0.213	-0.213	0.000	0.000	0.000	0.000
313	A	454	ASN	0	-0.080	-0.048	12.539	-0.064	-0.064	0.000	0.000	0.000	0.000
314	A	455	HIS	0	-0.017	0.019	10.475	-0.130	-0.130	0.000	0.000	0.000	0.000
315	A	456	GLY	0	-0.023	-0.005	15.539	0.011	0.011	0.000	0.000	0.000	0.000
316	A	457	VAL	0	-0.002	-0.015	19.232	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	458	ILE	0	-0.009	0.003	21.345	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	459	GLN	0	0.046	0.000	24.528	0.011	0.011	0.000	0.000	0.000	0.000
319	A	460	GLN	0	-0.035	-0.003	27.171	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	461	ALA	0	-0.023	0.009	30.826	0.001	0.001	0.000	0.000	0.000	0.000
321	A	462	GLY	0	0.085	0.049	32.840	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	463	ASN	0	-0.011	-0.020	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	464	GLN	0	0.016	-0.006	37.231	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	465	GLY	0	-0.024	0.000	35.952	0.004	0.004	0.000	0.000	0.000	0.000
325	A	466	PHE	0	0.006	-0.007	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	467	GLU	-1	-0.781	-0.840	32.218	0.176	0.176	0.000	0.000	0.000	0.000
327	A	468	TYR	0	-0.064	-0.045	26.024	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	469	PHE	0	0.035	0.003	24.660	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	470	ALA	0	0.011	-0.004	22.548	0.013	0.013	0.000	0.000	0.000	0.000
330	A	471	PHE	0	0.011	0.002	17.826	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	472	LYS	1	0.883	0.922	19.001	-0.354	-0.354	0.000	0.000	0.000	0.000
332	A	473	THR	0	0.017	0.007	14.616	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	474	GLU	-1	-0.806	-0.900	16.454	0.684	0.684	0.000	0.000	0.000	0.000
334	A	475	GLU	-1	-0.811	-0.895	18.928	0.328	0.328	0.000	0.000	0.000	0.000
335	A	476	ASN	0	-0.025	-0.013	22.470	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	477	ALA	0	-0.030	0.003	20.589	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	478	PHE	0	-0.029	-0.017	21.512	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	479	ILE	0	-0.012	-0.010	21.349	0.027	0.027	0.000	0.000	0.000	0.000
339	A	480	ASN	0	0.010	0.019	22.364	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	481	THR	0	0.008	0.008	23.440	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	482	LEU	0	0.037	0.002	23.099	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	483	ALA	0	0.036	0.004	27.037	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	484	GLY	0	0.032	0.022	30.323	0.008	0.008	0.000	0.000	0.000	0.000
344	A	485	ARG	1	0.867	0.930	33.127	-0.103	-0.103	0.000	0.000	0.000	0.000
345	A	486	THR	0	0.008	-0.014	30.984	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	487	SER	0	-0.085	-0.023	29.208	0.008	0.008	0.000	0.000	0.000	0.000
347	A	488	PHE	0	0.109	0.019	25.975	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	489	LEU	0	0.023	0.014	28.154	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	490	ARG	1	0.900	0.958	30.601	-0.087	-0.087	0.000	0.000	0.000	0.000
350	A	491	ALA	0	-0.014	-0.005	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	492	LEU	0	-0.020	0.014	28.302	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	493	PRO	0	0.029	-0.002	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	494	ASP	-1	-0.822	-0.919	35.223	0.026	0.026	0.000	0.000	0.000	0.000
354	A	495	GLU	-1	-0.812	-0.899	36.509	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	496	VAL	0	-0.006	0.013	31.509	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	497	LEU	0	0.002	0.009	31.467	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	498	ALA	0	-0.020	-0.015	33.381	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	499	ASN	0	-0.058	-0.053	34.642	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	500	ALA	0	-0.012	0.021	29.500	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	501	TYR	0	-0.025	-0.023	27.801	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	502	GLN	0	-0.038	-0.001	32.230	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	503	ILE	0	-0.019	0.004	34.842	0.002	0.002	0.000	0.000	0.000	0.000
363	A	504	SER	0	-0.010	-0.025	37.602	0.000	0.000	0.000	0.000	0.000	0.000
364	A	505	ARG	1	0.854	0.906	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	506	GLU	-1	-0.850	-0.921	41.274	0.022	0.022	0.000	0.000	0.000	0.000
366	A	507	GLN	0	0.107	0.053	38.247	0.001	0.001	0.000	0.000	0.000	0.000
367	A	508	ALA	0	0.025	0.031	36.552	0.005	0.005	0.000	0.000	0.000	0.000
368	A	509	ARG	1	0.903	0.932	37.100	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	510	GLN	0	-0.020	-0.011	39.144	0.002	0.002	0.000	0.000	0.000	0.000
370	A	511	LEU	0	-0.014	-0.013	32.682	0.006	0.006	0.000	0.000	0.000	0.000
371	A	512	LYS	1	0.793	0.911	34.782	-0.035	-0.035	0.000	0.000	0.000	0.000
372	A	513	TYR	0	-0.076	-0.054	36.140	0.008	0.008	0.000	0.000	0.000	0.000
373	A	514	ASN	0	0.030	0.033	37.996	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	515	ARG	1	0.837	0.887	34.963	-0.079	-0.079	0.000	0.000	0.000	0.000
375	A	516	GLN	0	-0.008	0.007	37.325	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	517	GLU	-1	-0.808	-0.897	34.963	0.117	0.117	0.000	0.000	0.000	0.000
377	A	518	THR	0	0.003	-0.001	30.461	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	519	ILE	0	-0.016	0.001	28.187	0.004	0.004	0.000	0.000	0.000	0.000
379	A	520	ALA	0	0.000	0.007	30.972	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	521	LEU	0	-0.063	-0.024	31.673	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	522	SER	0	0.022	0.019	34.856	0.004	0.004	0.000	0.000	0.000	0.000
382	A	523	SER	0	0.016	0.030	37.511	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)