FMO DATABASE

FMODB ID: G6221

Calculation Name: 3EHK-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: F

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	-6385894.711177
FMO2-HF: Nuclear repulsion	6235284.915378
FMO2-HF: Total energy	-150609.7958
FMO2-MP2: Total energy	-151057.22663

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(F:10:ASN)

Summations of interaction energy for fragment #1(F: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.
-2.418	1.074	0.073	-1.574	-1.992	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.014

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	F	12	CYS	0	-0.030	0.021	3.828	-3.137	-0.610	0.033	-1.309	-1.251	-0.001
4	F	13	GLN	0	-0.013	0.039	3.113	-0.795	0.071	0.041	-0.262	-0.646	0.001
5	F	14	LEU	0	-0.047	-0.039	5.098	-0.419	-0.320	-0.001	-0.003	-0.095	0.000
6	F	15	ASN	0	0.017	-0.008	7.631	-0.002	-0.002	0.000	0.000	0.000	0.000
7	F	16	GLN	0	0.018	0.014	10.322	0.016	0.016	0.000	0.000	0.000	0.000
8	F	17	LEU	0	-0.010	0.006	13.160	0.057	0.057	0.000	0.000	0.000	0.000
9	F	18	GLN	0	-0.046	-0.033	15.416	-0.033	-0.033	0.000	0.000	0.000	0.000
10	F	19	ALA	0	-0.038	-0.002	18.826	0.053	0.053	0.000	0.000	0.000	0.000
11	F	20	ARG	1	0.773	0.846	16.675	-0.488	-0.488	0.000	0.000	0.000	0.000
12	F	21	GLU	-1	-0.772	-0.883	23.054	0.260	0.260	0.000	0.000	0.000	0.000
13	F	22	PRO	0	-0.053	-0.032	23.916	0.018	0.018	0.000	0.000	0.000	0.000
14	F	23	ASP	-1	-0.835	-0.910	20.876	0.371	0.371	0.000	0.000	0.000	0.000
15	F	24	ASN	0	-0.086	-0.042	22.439	-0.038	-0.038	0.000	0.000	0.000	0.000
16	F	25	ARG	1	0.831	0.890	26.501	-0.232	-0.232	0.000	0.000	0.000	0.000
17	F	26	ILE	0	-0.001	0.033	28.940	-0.003	-0.003	0.000	0.000	0.000	0.000
18	F	27	GLN	0	-0.022	-0.030	31.610	0.008	0.008	0.000	0.000	0.000	0.000
19	F	28	ALA	0	0.012	0.008	35.063	0.004	0.004	0.000	0.000	0.000	0.000
20	F	29	GLU	-1	-0.854	-0.927	36.923	0.139	0.139	0.000	0.000	0.000	0.000
21	F	30	ALA	0	-0.033	-0.009	39.332	-0.009	-0.009	0.000	0.000	0.000	0.000
22	F	31	GLY	0	0.032	0.013	37.086	0.006	0.006	0.000	0.000	0.000	0.000
23	F	32	GLN	0	-0.008	0.018	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
24	F	33	ILE	0	0.011	0.004	27.548	0.007	0.007	0.000	0.000	0.000	0.000
25	F	34	GLU	-1	-0.791	-0.859	27.863	0.244	0.244	0.000	0.000	0.000	0.000
26	F	35	THR	0	0.016	0.004	22.680	0.017	0.017	0.000	0.000	0.000	0.000
27	F	36	TRP	0	-0.014	0.000	19.880	-0.027	-0.027	0.000	0.000	0.000	0.000
28	F	37	ASN	0	-0.020	-0.020	17.435	0.146	0.146	0.000	0.000	0.000	0.000
29	F	38	PHE	0	0.035	0.015	14.611	-0.021	-0.021	0.000	0.000	0.000	0.000
30	F	39	ASN	0	-0.027	-0.022	12.853	0.316	0.316	0.000	0.000	0.000	0.000
31	F	40	GLN	0	0.031	0.037	11.800	0.095	0.095	0.000	0.000	0.000	0.000
32	F	41	GLY	0	0.024	0.003	9.108	0.175	0.175	0.000	0.000	0.000	0.000
33	F	42	ASP	-1	-0.776	-0.893	9.471	0.877	0.877	0.000	0.000	0.000	0.000
34	F	43	PHE	0	0.003	0.000	11.733	0.154	0.154	0.000	0.000	0.000	0.000
35	F	44	GLN	0	-0.014	-0.014	8.209	0.642	0.642	0.000	0.000	0.000	0.000
36	F	46	ALA	0	0.022	-0.006	8.353	0.177	0.177	0.000	0.000	0.000	0.000
37	F	47	GLY	0	0.012	0.017	10.686	-0.100	-0.100	0.000	0.000	0.000	0.000
38	F	48	VAL	0	-0.072	-0.050	11.625	-0.281	-0.281	0.000	0.000	0.000	0.000
39	F	49	ALA	0	0.025	0.006	14.833	0.054	0.054	0.000	0.000	0.000	0.000
40	F	50	ALA	0	0.009	0.013	17.585	-0.047	-0.047	0.000	0.000	0.000	0.000
41	F	51	SER	0	0.025	0.010	21.086	-0.004	-0.004	0.000	0.000	0.000	0.000
42	F	52	ARG	1	0.768	0.855	24.470	-0.261	-0.261	0.000	0.000	0.000	0.000
43	F	53	ILE	0	0.004	0.013	27.952	-0.014	-0.014	0.000	0.000	0.000	0.000
44	F	54	THR	0	0.023	0.012	30.889	-0.008	-0.008	0.000	0.000	0.000	0.000
45	F	55	ILE	0	-0.022	-0.002	34.443	-0.004	-0.004	0.000	0.000	0.000	0.000
46	F	56	GLN	0	0.041	0.021	37.274	-0.007	-0.007	0.000	0.000	0.000	0.000
47	F	57	ARG	1	0.965	0.974	40.777	-0.116	-0.116	0.000	0.000	0.000	0.000
48	F	58	ASN	0	0.020	0.014	43.668	0.000	0.000	0.000	0.000	0.000	0.000
49	F	59	GLY	0	0.061	0.039	40.392	-0.002	-0.002	0.000	0.000	0.000	0.000
50	F	60	LEU	0	-0.024	-0.020	38.779	0.003	0.003	0.000	0.000	0.000	0.000
51	F	61	HIS	0	-0.068	-0.020	30.284	-0.006	-0.006	0.000	0.000	0.000	0.000
52	F	62	LEU	0	0.027	-0.001	35.203	0.001	0.001	0.000	0.000	0.000	0.000
53	F	63	PRO	0	0.005	-0.011	33.805	0.016	0.016	0.000	0.000	0.000	0.000
54	F	64	SER	0	-0.032	-0.015	29.413	0.010	0.010	0.000	0.000	0.000	0.000
55	F	65	TYR	0	0.067	0.043	26.542	-0.009	-0.009	0.000	0.000	0.000	0.000
56	F	66	SER	0	0.027	0.027	21.996	0.017	0.017	0.000	0.000	0.000	0.000
57	F	67	ASN	0	-0.028	-0.031	18.129	-0.080	-0.080	0.000	0.000	0.000	0.000
58	F	68	ALA	0	0.013	0.003	18.426	0.051	0.051	0.000	0.000	0.000	0.000
59	F	69	PRO	0	-0.003	0.021	19.164	-0.067	-0.067	0.000	0.000	0.000	0.000
60	F	70	GLN	0	0.022	-0.010	20.969	0.065	0.065	0.000	0.000	0.000	0.000
61	F	71	LEU	0	-0.036	-0.012	23.252	-0.050	-0.050	0.000	0.000	0.000	0.000
62	F	72	ILE	0	-0.024	-0.015	25.090	0.010	0.010	0.000	0.000	0.000	0.000
63	F	73	TYR	0	0.034	0.044	27.851	-0.029	-0.029	0.000	0.000	0.000	0.000
64	F	74	ILE	0	-0.009	-0.013	29.530	-0.001	-0.001	0.000	0.000	0.000	0.000
65	F	75	VAL	0	-0.006	-0.022	30.880	-0.009	-0.009	0.000	0.000	0.000	0.000
66	F	76	GLN	0	0.022	0.010	33.531	-0.014	-0.014	0.000	0.000	0.000	0.000
67	F	77	GLY	0	0.040	0.048	37.108	0.006	0.006	0.000	0.000	0.000	0.000
68	F	78	ARG	1	0.825	0.890	39.681	-0.137	-0.137	0.000	0.000	0.000	0.000
69	F	79	GLY	0	0.085	0.032	39.841	0.003	0.003	0.000	0.000	0.000	0.000
70	F	80	VAL	0	-0.043	-0.006	40.223	0.003	0.003	0.000	0.000	0.000	0.000
71	F	81	LEU	0	0.003	0.000	32.575	0.006	0.006	0.000	0.000	0.000	0.000
72	F	82	GLY	0	0.029	0.009	37.140	-0.006	-0.006	0.000	0.000	0.000	0.000
73	F	83	ALA	0	-0.043	-0.021	33.832	0.012	0.012	0.000	0.000	0.000	0.000
74	F	84	VAL	0	0.001	0.005	34.389	-0.014	-0.014	0.000	0.000	0.000	0.000
75	F	85	PHE	0	-0.010	-0.015	32.895	0.020	0.020	0.000	0.000	0.000	0.000
76	F	86	SER	0	0.016	-0.006	34.611	-0.009	-0.009	0.000	0.000	0.000	0.000
77	F	87	GLY	0	0.015	0.000	36.554	0.004	0.004	0.000	0.000	0.000	0.000
78	F	88	CYS	0	-0.056	-0.005	37.154	0.006	0.006	0.000	0.000	0.000	0.000
79	F	89	PRO	0	0.051	0.025	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
80	F	90	GLU	-1	-0.889	-0.947	42.641	0.168	0.168	0.000	0.000	0.000	0.000
81	F	91	THR	0	-0.038	-0.020	43.846	-0.005	-0.005	0.000	0.000	0.000	0.000
82	F	92	PHE	0	-0.032	-0.016	44.873	-0.002	-0.002	0.000	0.000	0.000	0.000
83	F	93	GLU	-1	-0.819	-0.897	47.715	0.118	0.118	0.000	0.000	0.000	0.000
84	F	94	GLU	-1	-0.831	-0.910	50.782	0.100	0.100	0.000	0.000	0.000	0.000
85	F	95	SER	0	-0.063	-0.037	54.065	-0.001	-0.001	0.000	0.000	0.000	0.000
86	F	96	GLN	0	-0.018	-0.002	57.167	-0.003	-0.003	0.000	0.000	0.000	0.000
87	F	167	LEU	0	-0.037	-0.019	54.661	-0.002	-0.002	0.000	0.000	0.000	0.000
88	F	168	ASP	-1	-0.910	-0.968	48.791	0.134	0.134	0.000	0.000	0.000	0.000
89	F	169	ARG	1	0.838	0.900	48.346	-0.119	-0.119	0.000	0.000	0.000	0.000
90	F	170	HIS	0	-0.001	-0.008	43.656	0.000	0.000	0.000	0.000	0.000	0.000
91	F	171	GLN	0	0.041	0.000	38.820	0.008	0.008	0.000	0.000	0.000	0.000
92	F	172	LYS	1	0.890	0.969	40.418	-0.175	-0.175	0.000	0.000	0.000	0.000
93	F	173	THR	0	0.026	0.037	40.202	0.013	0.013	0.000	0.000	0.000	0.000
94	F	174	ARG	1	0.880	0.937	36.552	-0.228	-0.228	0.000	0.000	0.000	0.000
95	F	175	ARG	1	0.964	0.994	39.478	-0.150	-0.150	0.000	0.000	0.000	0.000
96	F	176	ILE	0	-0.021	-0.007	35.181	0.004	0.004	0.000	0.000	0.000	0.000
97	F	177	ARG	1	0.897	0.937	37.503	-0.186	-0.186	0.000	0.000	0.000	0.000
98	F	178	GLU	-1	-0.841	-0.911	36.295	0.181	0.181	0.000	0.000	0.000	0.000
99	F	179	GLY	0	-0.015	-0.011	34.377	-0.011	-0.011	0.000	0.000	0.000	0.000
100	F	180	ASP	-1	-0.814	-0.893	33.972	0.215	0.215	0.000	0.000	0.000	0.000
101	F	181	VAL	0	0.005	0.008	28.243	0.011	0.011	0.000	0.000	0.000	0.000
102	F	182	VAL	0	-0.044	-0.046	30.008	-0.016	-0.016	0.000	0.000	0.000	0.000
103	F	183	ALA	0	0.029	0.013	27.466	0.029	0.029	0.000	0.000	0.000	0.000
104	F	184	ILE	0	-0.034	-0.016	26.863	-0.031	-0.031	0.000	0.000	0.000	0.000
105	F	185	PRO	0	0.020	-0.001	25.351	0.040	0.040	0.000	0.000	0.000	0.000
106	F	186	ALA	0	0.055	0.034	22.141	-0.011	-0.011	0.000	0.000	0.000	0.000
107	F	187	GLY	0	-0.040	-0.025	24.248	-0.026	-0.026	0.000	0.000	0.000	0.000
108	F	188	VAL	0	-0.038	-0.004	26.809	-0.035	-0.035	0.000	0.000	0.000	0.000
109	F	189	ALA	0	-0.002	-0.018	29.278	0.015	0.015	0.000	0.000	0.000	0.000
110	F	190	TYR	0	-0.017	-0.023	28.492	-0.008	-0.008	0.000	0.000	0.000	0.000
111	F	191	TRP	0	0.065	0.052	33.213	0.005	0.005	0.000	0.000	0.000	0.000
112	F	192	SER	0	-0.015	-0.004	34.222	-0.005	-0.005	0.000	0.000	0.000	0.000
113	F	193	TYR	0	0.048	-0.003	36.611	-0.004	-0.004	0.000	0.000	0.000	0.000
114	F	194	ASN	0	-0.097	-0.060	39.648	-0.003	-0.003	0.000	0.000	0.000	0.000
115	F	195	ASP	-1	-0.855	-0.938	41.133	0.136	0.136	0.000	0.000	0.000	0.000
116	F	196	GLY	0	-0.062	-0.019	43.223	-0.007	-0.007	0.000	0.000	0.000	0.000
117	F	197	ASP	-1	-0.910	-0.944	44.770	0.128	0.128	0.000	0.000	0.000	0.000
118	F	198	GLN	0	-0.017	-0.015	41.831	-0.003	-0.003	0.000	0.000	0.000	0.000
119	F	199	GLU	-1	-0.912	-0.956	38.594	0.169	0.169	0.000	0.000	0.000	0.000
120	F	200	LEU	0	-0.052	-0.004	35.979	0.002	0.002	0.000	0.000	0.000	0.000
121	F	201	VAL	0	-0.002	-0.008	32.417	0.009	0.009	0.000	0.000	0.000	0.000
122	F	202	ALA	0	0.011	-0.008	30.695	-0.003	-0.003	0.000	0.000	0.000	0.000
123	F	203	VAL	0	0.003	0.024	25.654	0.005	0.005	0.000	0.000	0.000	0.000
124	F	204	ASN	0	-0.097	-0.055	25.079	-0.010	-0.010	0.000	0.000	0.000	0.000
125	F	205	LEU	0	0.026	0.011	20.094	0.022	0.022	0.000	0.000	0.000	0.000
126	F	206	PHE	0	0.008	-0.007	19.039	-0.024	-0.024	0.000	0.000	0.000	0.000
127	F	207	HIS	0	0.032	0.018	14.650	0.187	0.187	0.000	0.000	0.000	0.000
128	F	208	VAL	0	0.002	-0.012	12.760	-0.044	-0.044	0.000	0.000	0.000	0.000
129	F	209	SER	0	0.038	0.036	11.027	0.087	0.087	0.000	0.000	0.000	0.000
130	F	210	SER	0	-0.041	-0.003	12.838	-0.055	-0.055	0.000	0.000	0.000	0.000
131	F	211	ASP	-1	-0.884	-0.949	15.886	0.963	0.963	0.000	0.000	0.000	0.000
132	F	212	HIS	0	-0.085	-0.051	16.933	-0.077	-0.077	0.000	0.000	0.000	0.000
133	F	213	ASN	0	-0.019	0.001	15.087	-0.213	-0.213	0.000	0.000	0.000	0.000
134	F	214	GLN	0	-0.027	-0.022	16.216	0.057	0.057	0.000	0.000	0.000	0.000
135	F	215	LEU	0	-0.072	-0.019	17.398	-0.038	-0.038	0.000	0.000	0.000	0.000
136	F	216	ASP	-1	-0.751	-0.867	13.726	0.946	0.946	0.000	0.000	0.000	0.000
137	F	217	GLN	0	0.021	0.012	8.688	-0.303	-0.303	0.000	0.000	0.000	0.000
138	F	218	ASN	0	-0.058	-0.022	12.257	-0.013	-0.013	0.000	0.000	0.000	0.000
139	F	219	PRO	0	0.027	0.025	15.522	-0.068	-0.068	0.000	0.000	0.000	0.000
140	F	220	ARG	1	0.813	0.871	17.801	-0.756	-0.756	0.000	0.000	0.000	0.000
141	F	221	LYS	1	0.850	0.908	21.782	-0.405	-0.405	0.000	0.000	0.000	0.000
142	F	222	PHE	0	-0.046	0.001	23.529	-0.017	-0.017	0.000	0.000	0.000	0.000
143	F	223	TYR	0	0.004	-0.027	28.001	-0.010	-0.010	0.000	0.000	0.000	0.000
144	F	224	LEU	0	-0.011	-0.012	31.382	-0.006	-0.006	0.000	0.000	0.000	0.000
145	F	225	ALA	0	0.011	-0.005	34.526	-0.015	-0.015	0.000	0.000	0.000	0.000
146	F	226	GLY	0	0.050	0.037	35.737	0.011	0.011	0.000	0.000	0.000	0.000
147	F	227	ASN	0	-0.011	0.004	35.271	0.017	0.017	0.000	0.000	0.000	0.000
148	F	228	PRO	0	-0.067	-0.026	31.461	-0.006	-0.006	0.000	0.000	0.000	0.000
149	F	229	GLU	-1	-0.894	-0.940	29.777	0.232	0.232	0.000	0.000	0.000	0.000
150	F	230	ASN	0	-0.043	-0.032	25.594	-0.007	-0.007	0.000	0.000	0.000	0.000
151	F	231	GLU	-1	-0.720	-0.814	25.244	0.369	0.369	0.000	0.000	0.000	0.000
152	F	232	PHE	0	-0.030	-0.020	19.979	0.014	0.014	0.000	0.000	0.000	0.000
153	F	233	ASN	0	-0.011	-0.030	21.176	-0.047	-0.047	0.000	0.000	0.000	0.000
154	F	234	GLN	0	0.032	0.014	21.865	-0.054	-0.054	0.000	0.000	0.000	0.000
155	F	235	GLN	0	0.015	0.012	23.717	-0.016	-0.016	0.000	0.000	0.000	0.000
156	F	236	GLY	0	0.033	0.031	24.307	-0.026	-0.026	0.000	0.000	0.000	0.000
157	F	237	GLN	0	-0.045	-0.013	18.776	0.037	0.037	0.000	0.000	0.000	0.000
158	F	268	GLY	0	0.041	0.023	30.675	0.006	0.006	0.000	0.000	0.000	0.000
159	F	269	ASN	0	-0.017	-0.023	31.657	-0.021	-0.021	0.000	0.000	0.000	0.000
160	F	270	ASN	0	-0.062	-0.022	31.816	0.020	0.020	0.000	0.000	0.000	0.000
161	F	271	VAL	0	0.048	0.019	30.302	-0.005	-0.005	0.000	0.000	0.000	0.000
162	F	272	PHE	0	0.040	0.026	32.943	-0.009	-0.009	0.000	0.000	0.000	0.000
163	F	273	SER	0	-0.092	-0.080	34.689	-0.012	-0.012	0.000	0.000	0.000	0.000
164	F	274	GLY	0	-0.003	0.008	34.214	-0.004	-0.004	0.000	0.000	0.000	0.000
165	F	275	PHE	0	-0.069	-0.034	34.691	-0.006	-0.006	0.000	0.000	0.000	0.000
166	F	276	ASN	0	0.016	-0.003	38.019	-0.008	-0.008	0.000	0.000	0.000	0.000
167	F	277	THR	0	0.029	0.012	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
168	F	278	GLN	0	-0.021	0.002	43.478	-0.002	-0.002	0.000	0.000	0.000	0.000
169	F	279	LEU	0	0.032	0.018	41.054	0.000	0.000	0.000	0.000	0.000	0.000
170	F	280	LEU	0	-0.018	0.001	40.083	0.001	0.001	0.000	0.000	0.000	0.000
171	F	281	ALA	0	0.045	0.014	42.940	0.001	0.001	0.000	0.000	0.000	0.000
172	F	282	GLN	0	-0.041	-0.011	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
173	F	283	ALA	0	-0.053	-0.026	43.094	-0.002	-0.002	0.000	0.000	0.000	0.000
174	F	284	LEU	0	-0.029	-0.027	42.328	0.001	0.001	0.000	0.000	0.000	0.000
175	F	285	ASN	0	-0.082	-0.026	45.743	-0.006	-0.006	0.000	0.000	0.000	0.000
176	F	286	VAL	0	0.014	0.000	47.440	-0.003	-0.003	0.000	0.000	0.000	0.000
177	F	287	ASN	0	0.021	0.007	49.139	0.004	0.004	0.000	0.000	0.000	0.000
178	F	288	GLU	-1	-0.747	-0.882	48.336	0.104	0.104	0.000	0.000	0.000	0.000
179	F	289	GLU	-1	-0.941	-0.946	47.881	0.107	0.107	0.000	0.000	0.000	0.000
180	F	290	THR	0	0.007	-0.008	47.729	0.006	0.006	0.000	0.000	0.000	0.000
181	F	291	ALA	0	0.033	0.033	44.823	0.007	0.007	0.000	0.000	0.000	0.000
182	F	292	ARG	1	0.905	0.915	43.390	-0.097	-0.097	0.000	0.000	0.000	0.000
183	F	293	ASN	0	-0.104	-0.073	43.357	0.005	0.005	0.000	0.000	0.000	0.000
184	F	294	LEU	0	0.008	0.042	40.779	0.007	0.007	0.000	0.000	0.000	0.000
185	F	295	GLN	0	-0.030	-0.046	39.414	0.006	0.006	0.000	0.000	0.000	0.000
186	F	296	GLY	0	0.008	0.038	38.591	0.010	0.010	0.000	0.000	0.000	0.000
187	F	297	GLN	0	-0.001	0.002	39.210	0.002	0.002	0.000	0.000	0.000	0.000
188	F	298	ASN	0	-0.045	-0.031	40.499	0.004	0.004	0.000	0.000	0.000	0.000
189	F	299	ASP	-1	-0.825	-0.872	39.884	0.160	0.160	0.000	0.000	0.000	0.000
190	F	300	ASN	0	-0.021	-0.026	39.664	0.007	0.007	0.000	0.000	0.000	0.000
191	F	301	ARG	1	0.820	0.892	39.442	-0.160	-0.160	0.000	0.000	0.000	0.000
192	F	302	ASN	0	0.052	0.023	34.225	-0.003	-0.003	0.000	0.000	0.000	0.000
193	F	303	GLN	0	0.013	-0.021	29.731	-0.025	-0.025	0.000	0.000	0.000	0.000
194	F	304	ILE	0	-0.049	-0.015	33.465	0.000	0.000	0.000	0.000	0.000	0.000
195	F	305	ILE	0	0.010	0.009	36.653	-0.009	-0.009	0.000	0.000	0.000	0.000
196	F	306	GLN	0	0.011	0.008	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
197	F	307	VAL	0	-0.005	-0.005	43.602	-0.003	-0.003	0.000	0.000	0.000	0.000
198	F	308	ARG	1	0.935	0.963	46.065	-0.105	-0.105	0.000	0.000	0.000	0.000
199	F	309	GLY	0	-0.028	-0.009	49.781	-0.002	-0.002	0.000	0.000	0.000	0.000
200	F	310	ASN	0	0.004	-0.007	49.356	0.004	0.004	0.000	0.000	0.000	0.000
201	F	311	LEU	0	-0.017	0.002	43.796	-0.002	-0.002	0.000	0.000	0.000	0.000
202	F	312	ASP	-1	-0.943	-0.982	48.058	0.121	0.121	0.000	0.000	0.000	0.000
203	F	313	PHE	0	0.004	-0.002	44.591	0.003	0.003	0.000	0.000	0.000	0.000
204	F	314	VAL	0	0.027	0.039	48.128	-0.005	-0.005	0.000	0.000	0.000	0.000
205	F	315	GLN	0	-0.048	-0.027	46.722	0.006	0.006	0.000	0.000	0.000	0.000
206	F	316	PRO	0	0.023	0.005	47.032	-0.004	-0.004	0.000	0.000	0.000	0.000
207	F	317	PRO	0	-0.057	-0.016	49.403	-0.003	-0.003	0.000	0.000	0.000	0.000
208	F	318	ARG	1	0.966	0.983	51.555	-0.096	-0.096	0.000	0.000	0.000	0.000
209	F	349	LEU	0	0.007	0.009	45.970	-0.002	-0.002	0.000	0.000	0.000	0.000
210	F	350	GLU	-1	-0.919	-0.990	40.954	0.161	0.161	0.000	0.000	0.000	0.000
211	F	351	GLU	-1	-0.924	-0.950	42.891	0.132	0.132	0.000	0.000	0.000	0.000
212	F	352	THR	0	-0.031	-0.031	40.319	0.006	0.006	0.000	0.000	0.000	0.000
213	F	353	PHE	0	0.019	0.005	36.168	0.009	0.009	0.000	0.000	0.000	0.000
214	F	355	SER	0	-0.044	-0.009	38.900	0.002	0.002	0.000	0.000	0.000	0.000
215	F	356	LEU	0	-0.029	0.009	32.533	-0.003	-0.003	0.000	0.000	0.000	0.000
216	F	357	ARG	1	0.841	0.899	35.199	-0.211	-0.211	0.000	0.000	0.000	0.000
217	F	358	LEU	0	0.051	0.014	31.771	0.008	0.008	0.000	0.000	0.000	0.000
218	F	359	LYS	1	0.795	0.889	31.890	-0.189	-0.189	0.000	0.000	0.000	0.000
219	F	360	GLU	-1	-0.772	-0.839	32.898	0.196	0.196	0.000	0.000	0.000	0.000
220	F	361	ASN	0	-0.102	-0.070	33.699	0.007	0.007	0.000	0.000	0.000	0.000
221	F	362	ILE	0	0.040	0.024	29.481	-0.010	-0.010	0.000	0.000	0.000	0.000
222	F	363	GLY	0	0.057	0.033	33.876	0.002	0.002	0.000	0.000	0.000	0.000
223	F	364	ASN	0	-0.085	-0.058	35.554	0.001	0.001	0.000	0.000	0.000	0.000
224	F	365	PRO	0	0.009	-0.020	38.106	0.005	0.005	0.000	0.000	0.000	0.000
225	F	366	GLU	-1	-0.853	-0.920	39.649	0.140	0.140	0.000	0.000	0.000	0.000
226	F	367	ARG	1	0.753	0.858	37.011	-0.190	-0.190	0.000	0.000	0.000	0.000
227	F	368	ALA	0	-0.030	0.015	35.664	0.011	0.011	0.000	0.000	0.000	0.000
228	F	369	ASP	-1	-0.817	-0.909	33.156	0.202	0.202	0.000	0.000	0.000	0.000
229	F	370	ILE	0	-0.016	-0.014	31.053	-0.010	-0.010	0.000	0.000	0.000	0.000
230	F	371	PHE	0	-0.014	-0.024	35.119	0.001	0.001	0.000	0.000	0.000	0.000
231	F	372	SER	0	0.004	0.015	37.683	-0.010	-0.010	0.000	0.000	0.000	0.000
232	F	373	PRO	0	0.042	0.007	39.440	0.002	0.002	0.000	0.000	0.000	0.000
233	F	374	ARG	1	0.911	0.955	41.425	-0.080	-0.080	0.000	0.000	0.000	0.000
234	F	375	ALA	0	-0.001	0.010	36.130	-0.004	-0.004	0.000	0.000	0.000	0.000
235	F	376	GLY	0	0.064	0.028	35.168	0.003	0.003	0.000	0.000	0.000	0.000
236	F	377	ARG	1	0.836	0.935	35.148	-0.177	-0.177	0.000	0.000	0.000	0.000
237	F	378	ILE	0	0.021	0.004	29.080	0.006	0.006	0.000	0.000	0.000	0.000
238	F	379	SER	0	0.039	0.047	31.577	-0.014	-0.014	0.000	0.000	0.000	0.000
239	F	380	THR	0	-0.055	-0.044	27.480	0.022	0.022	0.000	0.000	0.000	0.000
240	F	381	LEU	0	-0.027	-0.004	28.046	-0.015	-0.015	0.000	0.000	0.000	0.000
241	F	382	ASN	0	0.082	0.009	26.609	0.023	0.023	0.000	0.000	0.000	0.000
242	F	383	SER	0	0.024	0.001	27.003	-0.013	-0.013	0.000	0.000	0.000	0.000
243	F	384	HIS	0	-0.073	-0.022	29.225	-0.027	-0.027	0.000	0.000	0.000	0.000
244	F	385	ASN	0	-0.046	-0.015	31.218	-0.003	-0.003	0.000	0.000	0.000	0.000
245	F	386	LEU	0	-0.003	-0.016	29.756	-0.015	-0.015	0.000	0.000	0.000	0.000
246	F	387	PRO	0	0.024	-0.007	30.319	0.019	0.019	0.000	0.000	0.000	0.000
247	F	388	ILE	0	-0.014	-0.014	27.769	0.009	0.009	0.000	0.000	0.000	0.000
248	F	389	LEU	0	0.005	0.028	25.684	0.020	0.020	0.000	0.000	0.000	0.000
249	F	390	ARG	1	0.990	0.998	24.882	-0.242	-0.242	0.000	0.000	0.000	0.000
250	F	391	PHE	0	-0.073	-0.020	24.940	0.027	0.027	0.000	0.000	0.000	0.000
251	F	392	LEU	0	0.032	-0.017	22.523	-0.004	-0.004	0.000	0.000	0.000	0.000
252	F	393	ARG	1	0.861	0.958	19.627	-0.447	-0.447	0.000	0.000	0.000	0.000
253	F	394	LEU	0	0.019	0.020	19.047	0.069	0.069	0.000	0.000	0.000	0.000
254	F	395	SER	0	-0.042	-0.010	22.043	-0.066	-0.066	0.000	0.000	0.000	0.000
255	F	396	ALA	0	-0.016	-0.016	22.916	0.037	0.037	0.000	0.000	0.000	0.000
256	F	397	GLU	-1	-0.792	-0.849	25.192	0.276	0.276	0.000	0.000	0.000	0.000
257	F	398	ARG	1	0.809	0.898	27.063	-0.203	-0.203	0.000	0.000	0.000	0.000
258	F	399	GLY	0	0.034	0.026	29.644	-0.015	-0.015	0.000	0.000	0.000	0.000
259	F	400	PHE	0	-0.020	-0.029	31.118	-0.001	-0.001	0.000	0.000	0.000	0.000
260	F	401	PHE	0	-0.043	-0.001	30.037	-0.012	-0.012	0.000	0.000	0.000	0.000
261	F	402	TYR	0	-0.071	-0.040	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
262	F	403	ARG	1	0.936	0.946	36.697	-0.097	-0.097	0.000	0.000	0.000	0.000
263	F	404	ASN	0	-0.042	-0.005	35.321	-0.006	-0.006	0.000	0.000	0.000	0.000
264	F	405	GLY	0	0.059	0.049	35.086	-0.007	-0.007	0.000	0.000	0.000	0.000
265	F	406	ILE	0	-0.009	-0.039	30.376	0.002	0.002	0.000	0.000	0.000	0.000
266	F	407	TYR	0	0.029	-0.017	25.943	-0.009	-0.009	0.000	0.000	0.000	0.000
267	F	408	SER	0	-0.102	-0.070	27.669	0.005	0.005	0.000	0.000	0.000	0.000
268	F	409	PRO	0	0.049	0.040	25.357	0.016	0.016	0.000	0.000	0.000	0.000
269	F	410	HIS	0	-0.030	-0.016	21.973	0.012	0.012	0.000	0.000	0.000	0.000
270	F	411	TRP	0	0.047	0.036	17.957	-0.029	-0.029	0.000	0.000	0.000	0.000
271	F	412	ASN	0	-0.019	-0.012	17.016	-0.025	-0.025	0.000	0.000	0.000	0.000
272	F	413	VAL	0	-0.008	-0.005	17.196	0.014	0.014	0.000	0.000	0.000	0.000
273	F	414	ASN	0	0.011	0.003	16.436	-0.003	-0.003	0.000	0.000	0.000	0.000
274	F	415	ALA	0	0.005	0.006	15.520	0.061	0.061	0.000	0.000	0.000	0.000
275	F	416	HIS	0	0.076	0.052	9.696	-0.352	-0.352	0.000	0.000	0.000	0.000
276	F	417	SER	0	0.005	-0.010	15.045	-0.068	-0.068	0.000	0.000	0.000	0.000
277	F	418	VAL	0	-0.007	0.011	16.517	-0.022	-0.022	0.000	0.000	0.000	0.000
278	F	419	VAL	0	-0.019	-0.018	18.885	-0.039	-0.039	0.000	0.000	0.000	0.000
279	F	420	TYR	0	0.046	0.027	22.304	0.000	0.000	0.000	0.000	0.000	0.000
280	F	421	VAL	0	0.003	0.004	25.213	-0.017	-0.017	0.000	0.000	0.000	0.000
281	F	422	ILE	0	0.000	0.006	28.045	-0.008	-0.008	0.000	0.000	0.000	0.000
282	F	423	ARG	1	0.870	0.903	31.149	-0.159	-0.159	0.000	0.000	0.000	0.000
283	F	424	GLY	0	-0.055	-0.009	33.032	0.000	0.000	0.000	0.000	0.000	0.000
284	F	425	ASN	0	-0.046	-0.038	31.167	0.009	0.009	0.000	0.000	0.000	0.000
285	F	426	ALA	0	0.073	0.003	28.542	0.002	0.002	0.000	0.000	0.000	0.000
286	F	427	ARG	1	0.821	0.918	25.654	-0.050	-0.050	0.000	0.000	0.000	0.000
287	F	428	VAL	0	-0.025	-0.029	21.821	0.004	0.004	0.000	0.000	0.000	0.000
288	F	429	GLN	0	-0.056	-0.049	21.621	-0.010	-0.010	0.000	0.000	0.000	0.000
289	F	430	VAL	0	-0.018	-0.016	16.116	0.023	0.023	0.000	0.000	0.000	0.000
290	F	431	VAL	0	-0.032	-0.013	16.735	-0.032	-0.032	0.000	0.000	0.000	0.000
291	F	432	ASN	0	0.059	0.026	11.714	0.048	0.048	0.000	0.000	0.000	0.000
292	F	433	GLU	-1	-0.883	-0.960	9.302	0.035	0.035	0.000	0.000	0.000	0.000
293	F	434	ASN	0	-0.058	-0.024	11.178	-0.029	-0.029	0.000	0.000	0.000	0.000
294	F	435	GLY	0	-0.037	-0.008	15.166	-0.016	-0.016	0.000	0.000	0.000	0.000
295	F	436	ASP	-1	-0.891	-0.936	14.723	-0.191	-0.191	0.000	0.000	0.000	0.000
296	F	437	ALA	0	-0.031	-0.039	16.097	0.038	0.038	0.000	0.000	0.000	0.000
297	F	438	ILE	0	-0.021	-0.001	11.192	0.005	0.005	0.000	0.000	0.000	0.000
298	F	439	LEU	0	-0.009	0.001	15.046	0.015	0.015	0.000	0.000	0.000	0.000
299	F	440	ASP	-1	-0.781	-0.856	18.107	0.064	0.064	0.000	0.000	0.000	0.000
300	F	441	GLN	0	0.050	0.038	21.760	-0.010	-0.010	0.000	0.000	0.000	0.000
301	F	442	GLU	-1	-0.870	-0.923	24.097	0.118	0.118	0.000	0.000	0.000	0.000
302	F	443	VAL	0	-0.035	0.003	23.359	0.001	0.001	0.000	0.000	0.000	0.000
303	F	444	GLN	0	-0.058	-0.055	26.249	-0.008	-0.008	0.000	0.000	0.000	0.000
304	F	445	GLN	0	0.000	-0.023	28.379	0.012	0.012	0.000	0.000	0.000	0.000
305	F	446	GLY	0	-0.031	0.002	29.318	-0.009	-0.009	0.000	0.000	0.000	0.000
306	F	447	GLN	0	0.079	0.032	24.626	0.027	0.027	0.000	0.000	0.000	0.000
307	F	448	LEU	0	-0.034	-0.007	19.430	0.005	0.005	0.000	0.000	0.000	0.000
308	F	449	PHE	0	0.003	-0.017	19.528	-0.003	-0.003	0.000	0.000	0.000	0.000
309	F	450	ILE	0	0.008	0.008	14.025	0.029	0.029	0.000	0.000	0.000	0.000
310	F	451	VAL	0	-0.003	0.011	16.233	-0.055	-0.055	0.000	0.000	0.000	0.000
311	F	452	PRO	0	0.028	0.008	10.936	0.059	0.059	0.000	0.000	0.000	0.000
312	F	453	GLN	0	0.030	0.007	11.122	-0.203	-0.203	0.000	0.000	0.000	0.000
313	F	454	ASN	0	-0.068	-0.046	12.584	-0.063	-0.063	0.000	0.000	0.000	0.000
314	F	455	HIS	0	-0.022	0.019	10.561	-0.127	-0.127	0.000	0.000	0.000	0.000
315	F	456	GLY	0	-0.022	-0.003	15.576	0.012	0.012	0.000	0.000	0.000	0.000
316	F	457	VAL	0	0.003	-0.009	19.301	-0.005	-0.005	0.000	0.000	0.000	0.000
317	F	458	ILE	0	-0.013	0.004	21.411	-0.003	-0.003	0.000	0.000	0.000	0.000
318	F	459	GLN	0	0.039	-0.002	24.573	0.011	0.011	0.000	0.000	0.000	0.000
319	F	460	GLN	0	-0.029	-0.003	27.211	-0.008	-0.008	0.000	0.000	0.000	0.000
320	F	461	ALA	0	-0.024	0.016	30.787	0.002	0.002	0.000	0.000	0.000	0.000
321	F	462	GLY	0	0.084	0.051	32.893	-0.011	-0.011	0.000	0.000	0.000	0.000
322	F	463	ASN	0	-0.007	-0.019	34.749	-0.002	-0.002	0.000	0.000	0.000	0.000
323	F	464	GLN	0	0.012	-0.009	37.305	-0.005	-0.005	0.000	0.000	0.000	0.000
324	F	465	GLY	0	-0.014	0.003	35.963	0.004	0.004	0.000	0.000	0.000	0.000
325	F	466	PHE	0	0.008	-0.004	26.404	-0.002	-0.002	0.000	0.000	0.000	0.000
326	F	467	GLU	-1	-0.781	-0.834	32.244	0.173	0.173	0.000	0.000	0.000	0.000
327	F	468	TYR	0	-0.066	-0.047	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
328	F	469	PHE	0	0.045	0.004	24.690	-0.011	-0.011	0.000	0.000	0.000	0.000
329	F	470	ALA	0	0.013	-0.001	22.591	0.015	0.015	0.000	0.000	0.000	0.000
330	F	471	PHE	0	0.004	-0.004	17.827	-0.031	-0.031	0.000	0.000	0.000	0.000
331	F	472	LYS	1	0.888	0.928	18.954	-0.349	-0.349	0.000	0.000	0.000	0.000
332	F	473	THR	0	0.014	0.008	14.613	-0.041	-0.041	0.000	0.000	0.000	0.000
333	F	474	GLU	-1	-0.801	-0.902	16.404	0.669	0.669	0.000	0.000	0.000	0.000
334	F	475	GLU	-1	-0.813	-0.895	18.952	0.324	0.324	0.000	0.000	0.000	0.000
335	F	476	ASN	0	-0.028	-0.012	22.476	-0.019	-0.019	0.000	0.000	0.000	0.000
336	F	477	ALA	0	-0.026	0.003	20.582	-0.009	-0.009	0.000	0.000	0.000	0.000
337	F	478	PHE	0	-0.043	-0.023	21.590	-0.045	-0.045	0.000	0.000	0.000	0.000
338	F	479	ILE	0	-0.005	-0.007	21.359	0.028	0.028	0.000	0.000	0.000	0.000
339	F	480	ASN	0	0.002	0.014	22.343	-0.036	-0.036	0.000	0.000	0.000	0.000
340	F	481	THR	0	0.021	0.015	23.446	-0.003	-0.003	0.000	0.000	0.000	0.000
341	F	482	LEU	0	0.024	-0.012	23.154	-0.011	-0.011	0.000	0.000	0.000	0.000
342	F	483	ALA	0	0.043	0.007	27.104	-0.015	-0.015	0.000	0.000	0.000	0.000
343	F	484	GLY	0	0.041	0.025	30.383	0.008	0.008	0.000	0.000	0.000	0.000
344	F	485	ARG	1	0.861	0.926	33.153	-0.101	-0.101	0.000	0.000	0.000	0.000
345	F	486	THR	0	0.012	-0.011	31.067	-0.006	-0.006	0.000	0.000	0.000	0.000
346	F	487	SER	0	-0.089	-0.028	29.331	0.007	0.007	0.000	0.000	0.000	0.000
347	F	488	PHE	0	0.105	0.023	26.089	-0.006	-0.006	0.000	0.000	0.000	0.000
348	F	489	LEU	0	0.031	0.017	28.214	-0.009	-0.009	0.000	0.000	0.000	0.000
349	F	490	ARG	1	0.899	0.954	30.692	-0.084	-0.084	0.000	0.000	0.000	0.000
350	F	491	ALA	0	-0.012	-0.003	30.192	-0.003	-0.003	0.000	0.000	0.000	0.000
351	F	492	LEU	0	-0.019	0.014	28.423	-0.006	-0.006	0.000	0.000	0.000	0.000
352	F	493	PRO	0	0.027	0.002	32.403	0.000	0.000	0.000	0.000	0.000	0.000
353	F	494	ASP	-1	-0.818	-0.922	35.308	0.025	0.025	0.000	0.000	0.000	0.000
354	F	495	GLU	-1	-0.800	-0.887	36.589	-0.009	-0.009	0.000	0.000	0.000	0.000
355	F	496	VAL	0	-0.011	0.008	31.612	-0.006	-0.006	0.000	0.000	0.000	0.000
356	F	497	LEU	0	0.010	0.012	31.516	-0.004	-0.004	0.000	0.000	0.000	0.000
357	F	498	ALA	0	-0.024	-0.015	33.520	-0.004	-0.004	0.000	0.000	0.000	0.000
358	F	499	ASN	0	-0.063	-0.054	34.813	-0.009	-0.009	0.000	0.000	0.000	0.000
359	F	500	ALA	0	-0.011	0.020	29.549	-0.008	-0.008	0.000	0.000	0.000	0.000
360	F	501	TYR	0	-0.019	-0.019	27.182	0.000	0.000	0.000	0.000	0.000	0.000
361	F	502	GLN	0	-0.041	-0.004	32.226	-0.004	-0.004	0.000	0.000	0.000	0.000
362	F	503	ILE	0	-0.024	0.004	34.855	0.002	0.002	0.000	0.000	0.000	0.000
363	F	504	SER	0	-0.026	-0.031	37.612	0.000	0.000	0.000	0.000	0.000	0.000
364	F	505	ARG	1	0.895	0.909	39.903	0.011	0.011	0.000	0.000	0.000	0.000
365	F	506	GLU	-1	-0.893	-0.930	41.315	0.019	0.019	0.000	0.000	0.000	0.000
366	F	507	GLN	0	0.118	0.054	38.204	0.002	0.002	0.000	0.000	0.000	0.000
367	F	508	ALA	0	0.021	0.031	36.571	0.005	0.005	0.000	0.000	0.000	0.000
368	F	509	ARG	1	0.904	0.933	37.173	-0.015	-0.015	0.000	0.000	0.000	0.000
369	F	510	GLN	0	-0.021	-0.012	39.209	0.002	0.002	0.000	0.000	0.000	0.000
370	F	511	LEU	0	-0.016	-0.016	32.756	0.006	0.006	0.000	0.000	0.000	0.000
371	F	512	LYS	1	0.784	0.907	34.778	-0.034	-0.034	0.000	0.000	0.000	0.000
372	F	513	TYR	0	-0.066	-0.047	36.159	0.008	0.008	0.000	0.000	0.000	0.000
373	F	514	ASN	0	0.026	0.032	38.108	-0.001	-0.001	0.000	0.000	0.000	0.000
374	F	515	ARG	1	0.838	0.890	35.031	-0.077	-0.077	0.000	0.000	0.000	0.000
375	F	516	GLN	0	-0.008	0.005	37.336	-0.007	-0.007	0.000	0.000	0.000	0.000
376	F	517	GLU	-1	-0.801	-0.894	34.955	0.115	0.115	0.000	0.000	0.000	0.000
377	F	518	THR	0	0.004	0.004	30.494	-0.007	-0.007	0.000	0.000	0.000	0.000
378	F	519	ILE	0	-0.020	0.001	28.245	0.004	0.004	0.000	0.000	0.000	0.000
379	F	520	ALA	0	-0.009	0.004	30.986	-0.005	-0.005	0.000	0.000	0.000	0.000
380	F	521	LEU	0	-0.046	-0.014	31.757	-0.010	-0.010	0.000	0.000	0.000	0.000
381	F	522	SER	0	0.015	0.014	34.929	0.004	0.004	0.000	0.000	0.000	0.000
382	F	523	SER	0	0.017	0.029	37.569	-0.006	-0.006	0.000	0.000	0.000	0.000

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