FMO DATABASE

FMODB ID: JL999

Calculation Name: 3EHK-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: E

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	-6385990.132598
FMO2-HF: Nuclear repulsion	6235380.420874
FMO2-HF: Total energy	-150609.711723
FMO2-MP2: Total energy	-151057.174117

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(E:10:ASN)

Summations of interaction energy for fragment #1(E: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.
-2.437	0.941	0.061	-1.522	-1.917	0

Interaction energy analysis for fragmet #1(E: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 : -0.012

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	E	12	CYS	0	-0.028	0.026	3.829	-3.179	-0.702	0.032	-1.286	-1.224	-0.001
4	E	13	GLN	0	-0.016	0.038	3.199	-0.738	0.064	0.030	-0.233	-0.599	0.001
5	E	14	LEU	0	-0.050	-0.038	5.188	-0.401	-0.302	-0.001	-0.003	-0.094	0.000
6	E	15	ASN	0	0.026	-0.004	7.704	0.002	0.002	0.000	0.000	0.000	0.000
7	E	16	GLN	0	0.008	0.009	10.391	0.014	0.014	0.000	0.000	0.000	0.000
8	E	17	LEU	0	-0.001	0.009	13.181	0.056	0.056	0.000	0.000	0.000	0.000
9	E	18	GLN	0	-0.031	-0.021	15.470	-0.027	-0.027	0.000	0.000	0.000	0.000
10	E	19	ALA	0	-0.050	-0.009	18.911	0.054	0.054	0.000	0.000	0.000	0.000
11	E	20	ARG	1	0.777	0.852	16.777	-0.496	-0.496	0.000	0.000	0.000	0.000
12	E	21	GLU	-1	-0.773	-0.885	23.188	0.263	0.263	0.000	0.000	0.000	0.000
13	E	22	PRO	0	-0.042	-0.028	23.972	0.018	0.018	0.000	0.000	0.000	0.000
14	E	23	ASP	-1	-0.857	-0.915	20.864	0.380	0.380	0.000	0.000	0.000	0.000
15	E	24	ASN	0	-0.082	-0.043	22.384	-0.041	-0.041	0.000	0.000	0.000	0.000
16	E	25	ARG	1	0.828	0.885	26.439	-0.234	-0.234	0.000	0.000	0.000	0.000
17	E	26	ILE	0	-0.004	0.035	28.946	-0.004	-0.004	0.000	0.000	0.000	0.000
18	E	27	GLN	0	-0.022	-0.033	31.604	0.008	0.008	0.000	0.000	0.000	0.000
19	E	28	ALA	0	0.017	0.009	35.067	0.005	0.005	0.000	0.000	0.000	0.000
20	E	29	GLU	-1	-0.858	-0.926	36.946	0.141	0.141	0.000	0.000	0.000	0.000
21	E	30	ALA	0	-0.037	-0.009	39.326	-0.009	-0.009	0.000	0.000	0.000	0.000
22	E	31	GLY	0	0.029	0.012	37.133	0.007	0.007	0.000	0.000	0.000	0.000
23	E	32	GLN	0	-0.018	0.007	32.734	-0.002	-0.002	0.000	0.000	0.000	0.000
24	E	33	ILE	0	0.013	0.006	27.556	0.006	0.006	0.000	0.000	0.000	0.000
25	E	34	GLU	-1	-0.783	-0.853	27.884	0.248	0.248	0.000	0.000	0.000	0.000
26	E	35	THR	0	0.023	0.010	22.654	0.017	0.017	0.000	0.000	0.000	0.000
27	E	36	TRP	0	-0.014	-0.001	19.855	-0.029	-0.029	0.000	0.000	0.000	0.000
28	E	37	ASN	0	-0.019	-0.017	17.448	0.149	0.149	0.000	0.000	0.000	0.000
29	E	38	PHE	0	0.042	0.016	14.602	-0.020	-0.020	0.000	0.000	0.000	0.000
30	E	39	ASN	0	-0.038	-0.026	12.864	0.322	0.322	0.000	0.000	0.000	0.000
31	E	40	GLN	0	0.031	0.036	11.766	0.103	0.103	0.000	0.000	0.000	0.000
32	E	41	GLY	0	0.025	0.006	9.138	0.167	0.167	0.000	0.000	0.000	0.000
33	E	42	ASP	-1	-0.783	-0.899	9.521	0.907	0.907	0.000	0.000	0.000	0.000
34	E	43	PHE	0	0.009	0.004	11.740	0.153	0.153	0.000	0.000	0.000	0.000
35	E	44	GLN	0	-0.008	-0.012	8.175	0.652	0.652	0.000	0.000	0.000	0.000
36	E	46	ALA	0	0.016	-0.008	8.332	0.138	0.138	0.000	0.000	0.000	0.000
37	E	47	GLY	0	0.016	0.017	10.518	-0.126	-0.126	0.000	0.000	0.000	0.000
38	E	48	VAL	0	-0.075	-0.049	11.530	-0.287	-0.287	0.000	0.000	0.000	0.000
39	E	49	ALA	0	0.028	0.007	14.838	0.053	0.053	0.000	0.000	0.000	0.000
40	E	50	ALA	0	0.014	0.015	17.544	-0.048	-0.048	0.000	0.000	0.000	0.000
41	E	51	SER	0	0.029	0.011	21.069	-0.004	-0.004	0.000	0.000	0.000	0.000
42	E	52	ARG	1	0.765	0.850	24.450	-0.266	-0.266	0.000	0.000	0.000	0.000
43	E	53	ILE	0	0.001	0.016	27.972	-0.015	-0.015	0.000	0.000	0.000	0.000
44	E	54	THR	0	0.018	0.006	30.894	-0.009	-0.009	0.000	0.000	0.000	0.000
45	E	55	ILE	0	-0.019	0.004	34.421	-0.005	-0.005	0.000	0.000	0.000	0.000
46	E	56	GLN	0	0.038	0.017	37.269	-0.007	-0.007	0.000	0.000	0.000	0.000
47	E	57	ARG	1	0.968	0.976	40.793	-0.118	-0.118	0.000	0.000	0.000	0.000
48	E	58	ASN	0	0.022	0.004	43.678	-0.001	-0.001	0.000	0.000	0.000	0.000
49	E	59	GLY	0	0.051	0.032	40.330	-0.001	-0.001	0.000	0.000	0.000	0.000
50	E	60	LEU	0	-0.017	-0.012	38.809	0.004	0.004	0.000	0.000	0.000	0.000
51	E	61	HIS	0	-0.064	-0.024	30.119	-0.005	-0.005	0.000	0.000	0.000	0.000
52	E	62	LEU	0	0.013	-0.009	35.124	0.001	0.001	0.000	0.000	0.000	0.000
53	E	63	PRO	0	-0.002	-0.011	33.703	0.017	0.017	0.000	0.000	0.000	0.000
54	E	64	SER	0	-0.031	-0.013	29.392	0.011	0.011	0.000	0.000	0.000	0.000
55	E	65	TYR	0	0.059	0.036	26.596	-0.008	-0.008	0.000	0.000	0.000	0.000
56	E	66	SER	0	-0.010	-0.005	22.214	0.020	0.020	0.000	0.000	0.000	0.000
57	E	67	ASN	0	-0.025	-0.032	18.088	-0.083	-0.083	0.000	0.000	0.000	0.000
58	E	68	ALA	0	0.030	0.015	18.423	0.049	0.049	0.000	0.000	0.000	0.000
59	E	69	PRO	0	-0.004	0.017	19.084	-0.074	-0.074	0.000	0.000	0.000	0.000
60	E	70	GLN	0	-0.007	-0.018	20.893	0.037	0.037	0.000	0.000	0.000	0.000
61	E	71	LEU	0	-0.023	-0.005	23.192	-0.052	-0.052	0.000	0.000	0.000	0.000
62	E	72	ILE	0	-0.023	-0.017	25.113	0.011	0.011	0.000	0.000	0.000	0.000
63	E	73	TYR	0	0.038	0.048	27.851	-0.030	-0.030	0.000	0.000	0.000	0.000
64	E	74	ILE	0	-0.013	-0.016	29.502	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	75	VAL	0	-0.012	-0.029	30.894	-0.010	-0.010	0.000	0.000	0.000	0.000
66	E	76	GLN	0	0.021	0.007	33.473	-0.018	-0.018	0.000	0.000	0.000	0.000
67	E	77	GLY	0	0.035	0.044	37.078	0.006	0.006	0.000	0.000	0.000	0.000
68	E	78	ARG	1	0.771	0.820	39.480	-0.145	-0.145	0.000	0.000	0.000	0.000
69	E	79	GLY	0	0.012	0.026	40.310	-0.005	-0.005	0.000	0.000	0.000	0.000
70	E	80	VAL	0	-0.035	0.004	40.073	0.004	0.004	0.000	0.000	0.000	0.000
71	E	81	LEU	0	-0.009	-0.011	32.597	0.007	0.007	0.000	0.000	0.000	0.000
72	E	82	GLY	0	0.043	0.016	37.029	-0.007	-0.007	0.000	0.000	0.000	0.000
73	E	83	ALA	0	-0.048	-0.022	33.744	0.012	0.012	0.000	0.000	0.000	0.000
74	E	84	VAL	0	0.002	0.008	34.376	-0.014	-0.014	0.000	0.000	0.000	0.000
75	E	85	PHE	0	-0.008	-0.016	32.866	0.020	0.020	0.000	0.000	0.000	0.000
76	E	86	SER	0	0.017	-0.007	34.609	-0.010	-0.010	0.000	0.000	0.000	0.000
77	E	87	GLY	0	0.011	-0.001	36.542	0.003	0.003	0.000	0.000	0.000	0.000
78	E	88	CYS	0	-0.050	-0.003	37.157	0.006	0.006	0.000	0.000	0.000	0.000
79	E	89	PRO	0	0.059	0.029	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
80	E	90	GLU	-1	-0.904	-0.953	42.681	0.168	0.168	0.000	0.000	0.000	0.000
81	E	91	THR	0	-0.039	-0.019	43.879	-0.005	-0.005	0.000	0.000	0.000	0.000
82	E	92	PHE	0	-0.032	-0.016	44.799	-0.002	-0.002	0.000	0.000	0.000	0.000
83	E	93	GLU	-1	-0.813	-0.897	47.644	0.118	0.118	0.000	0.000	0.000	0.000
84	E	94	GLU	-1	-0.841	-0.914	50.722	0.101	0.101	0.000	0.000	0.000	0.000
85	E	95	SER	0	-0.056	-0.035	54.057	-0.001	-0.001	0.000	0.000	0.000	0.000
86	E	96	GLN	0	-0.021	-0.003	57.119	-0.003	-0.003	0.000	0.000	0.000	0.000
87	E	167	LEU	0	-0.033	-0.016	54.614	-0.002	-0.002	0.000	0.000	0.000	0.000
88	E	168	ASP	-1	-0.912	-0.967	48.706	0.135	0.135	0.000	0.000	0.000	0.000
89	E	169	ARG	1	0.833	0.896	48.363	-0.119	-0.119	0.000	0.000	0.000	0.000
90	E	170	HIS	0	0.008	-0.004	43.525	0.000	0.000	0.000	0.000	0.000	0.000
91	E	171	GLN	0	0.032	0.004	38.810	0.008	0.008	0.000	0.000	0.000	0.000
92	E	172	LYS	1	0.866	0.955	40.241	-0.175	-0.175	0.000	0.000	0.000	0.000
93	E	173	THR	0	0.030	0.035	40.109	0.014	0.014	0.000	0.000	0.000	0.000
94	E	174	ARG	1	0.872	0.937	36.449	-0.229	-0.229	0.000	0.000	0.000	0.000
95	E	175	ARG	1	0.992	1.012	39.418	-0.149	-0.149	0.000	0.000	0.000	0.000
96	E	176	ILE	0	-0.017	-0.004	35.087	0.005	0.005	0.000	0.000	0.000	0.000
97	E	177	ARG	1	0.918	0.939	37.421	-0.188	-0.188	0.000	0.000	0.000	0.000
98	E	178	GLU	-1	-0.863	-0.918	36.290	0.183	0.183	0.000	0.000	0.000	0.000
99	E	179	GLY	0	-0.010	-0.011	34.374	-0.011	-0.011	0.000	0.000	0.000	0.000
100	E	180	ASP	-1	-0.815	-0.890	33.993	0.217	0.217	0.000	0.000	0.000	0.000
101	E	181	VAL	0	0.010	0.007	28.170	0.011	0.011	0.000	0.000	0.000	0.000
102	E	182	VAL	0	-0.041	-0.045	29.989	-0.016	-0.016	0.000	0.000	0.000	0.000
103	E	183	ALA	0	0.030	0.014	27.423	0.030	0.030	0.000	0.000	0.000	0.000
104	E	184	ILE	0	-0.022	-0.009	26.866	-0.032	-0.032	0.000	0.000	0.000	0.000
105	E	185	PRO	0	0.014	-0.003	25.313	0.040	0.040	0.000	0.000	0.000	0.000
106	E	186	ALA	0	0.047	0.031	22.111	-0.012	-0.012	0.000	0.000	0.000	0.000
107	E	187	GLY	0	-0.029	-0.019	24.223	-0.025	-0.025	0.000	0.000	0.000	0.000
108	E	188	VAL	0	-0.045	-0.012	26.726	-0.035	-0.035	0.000	0.000	0.000	0.000
109	E	189	ALA	0	0.004	-0.011	29.208	0.015	0.015	0.000	0.000	0.000	0.000
110	E	190	TYR	0	-0.019	-0.020	28.264	-0.012	-0.012	0.000	0.000	0.000	0.000
111	E	191	TRP	0	0.064	0.050	33.186	0.006	0.006	0.000	0.000	0.000	0.000
112	E	192	SER	0	-0.018	-0.005	34.171	-0.007	-0.007	0.000	0.000	0.000	0.000
113	E	193	TYR	0	0.074	0.024	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
114	E	194	ASN	0	-0.115	-0.076	39.631	-0.003	-0.003	0.000	0.000	0.000	0.000
115	E	195	ASP	-1	-0.841	-0.942	41.069	0.139	0.139	0.000	0.000	0.000	0.000
116	E	196	GLY	0	-0.063	-0.012	43.249	-0.007	-0.007	0.000	0.000	0.000	0.000
117	E	197	ASP	-1	-0.831	-0.889	44.819	0.129	0.129	0.000	0.000	0.000	0.000
118	E	198	GLN	0	-0.021	-0.014	40.806	-0.009	-0.009	0.000	0.000	0.000	0.000
119	E	199	GLU	-1	-0.900	-0.948	38.586	0.172	0.172	0.000	0.000	0.000	0.000
120	E	200	LEU	0	-0.052	-0.008	35.993	0.001	0.001	0.000	0.000	0.000	0.000
121	E	201	VAL	0	0.014	0.006	32.395	0.008	0.008	0.000	0.000	0.000	0.000
122	E	202	ALA	0	0.013	0.002	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
123	E	203	VAL	0	-0.001	0.025	25.599	0.004	0.004	0.000	0.000	0.000	0.000
124	E	204	ASN	0	-0.086	-0.052	25.053	-0.009	-0.009	0.000	0.000	0.000	0.000
125	E	205	LEU	0	0.022	0.007	20.066	0.021	0.021	0.000	0.000	0.000	0.000
126	E	206	PHE	0	0.005	-0.006	19.019	-0.028	-0.028	0.000	0.000	0.000	0.000
127	E	207	HIS	0	0.021	0.013	14.619	0.194	0.194	0.000	0.000	0.000	0.000
128	E	208	VAL	0	0.012	-0.011	12.736	-0.051	-0.051	0.000	0.000	0.000	0.000
129	E	209	SER	0	0.021	0.028	10.959	0.080	0.080	0.000	0.000	0.000	0.000
130	E	210	SER	0	-0.023	0.007	12.788	-0.057	-0.057	0.000	0.000	0.000	0.000
131	E	211	ASP	-1	-0.880	-0.949	15.861	0.958	0.958	0.000	0.000	0.000	0.000
132	E	212	HIS	0	-0.086	-0.051	16.874	-0.069	-0.069	0.000	0.000	0.000	0.000
133	E	213	ASN	0	-0.030	-0.007	15.063	-0.216	-0.216	0.000	0.000	0.000	0.000
134	E	214	GLN	0	-0.018	-0.018	16.190	0.051	0.051	0.000	0.000	0.000	0.000
135	E	215	LEU	0	-0.077	-0.020	17.363	-0.041	-0.041	0.000	0.000	0.000	0.000
136	E	216	ASP	-1	-0.745	-0.864	13.722	0.951	0.951	0.000	0.000	0.000	0.000
137	E	217	GLN	0	0.014	0.009	8.737	-0.301	-0.301	0.000	0.000	0.000	0.000
138	E	218	ASN	0	-0.056	-0.025	12.258	-0.011	-0.011	0.000	0.000	0.000	0.000
139	E	219	PRO	0	0.020	0.026	15.542	-0.065	-0.065	0.000	0.000	0.000	0.000
140	E	220	ARG	1	0.844	0.897	17.833	-0.753	-0.753	0.000	0.000	0.000	0.000
141	E	221	LYS	1	0.893	0.963	21.810	-0.385	-0.385	0.000	0.000	0.000	0.000
142	E	222	PHE	0	-0.034	-0.009	23.441	-0.019	-0.019	0.000	0.000	0.000	0.000
143	E	223	TYR	0	0.003	-0.029	27.953	-0.013	-0.013	0.000	0.000	0.000	0.000
144	E	224	LEU	0	-0.013	-0.014	31.348	-0.006	-0.006	0.000	0.000	0.000	0.000
145	E	225	ALA	0	0.010	-0.007	34.508	-0.016	-0.016	0.000	0.000	0.000	0.000
146	E	226	GLY	0	0.052	0.036	35.669	0.011	0.011	0.000	0.000	0.000	0.000
147	E	227	ASN	0	-0.009	0.003	35.248	0.018	0.018	0.000	0.000	0.000	0.000
148	E	228	PRO	0	-0.074	-0.027	31.398	-0.006	-0.006	0.000	0.000	0.000	0.000
149	E	229	GLU	-1	-0.892	-0.938	29.749	0.237	0.237	0.000	0.000	0.000	0.000
150	E	230	ASN	0	-0.055	-0.045	25.756	-0.006	-0.006	0.000	0.000	0.000	0.000
151	E	231	GLU	-1	-0.757	-0.847	25.238	0.367	0.367	0.000	0.000	0.000	0.000
152	E	232	PHE	0	-0.022	-0.010	19.959	0.015	0.015	0.000	0.000	0.000	0.000
153	E	233	ASN	0	0.009	-0.023	21.135	0.008	0.008	0.000	0.000	0.000	0.000
154	E	234	GLN	0	0.026	0.010	21.861	-0.060	-0.060	0.000	0.000	0.000	0.000
155	E	235	GLN	0	0.003	0.003	23.722	-0.014	-0.014	0.000	0.000	0.000	0.000
156	E	236	GLY	0	0.032	0.032	24.313	-0.026	-0.026	0.000	0.000	0.000	0.000
157	E	237	GLN	0	-0.042	-0.011	18.788	0.036	0.036	0.000	0.000	0.000	0.000
158	E	268	GLY	0	0.037	0.021	30.621	0.007	0.007	0.000	0.000	0.000	0.000
159	E	269	ASN	0	-0.007	-0.017	31.593	-0.022	-0.022	0.000	0.000	0.000	0.000
160	E	270	ASN	0	-0.042	-0.013	31.803	0.019	0.019	0.000	0.000	0.000	0.000
161	E	271	VAL	0	0.044	0.021	30.278	-0.005	-0.005	0.000	0.000	0.000	0.000
162	E	272	PHE	0	0.039	0.024	32.925	-0.009	-0.009	0.000	0.000	0.000	0.000
163	E	273	SER	0	-0.078	-0.081	34.640	-0.011	-0.011	0.000	0.000	0.000	0.000
164	E	274	GLY	0	-0.004	0.006	34.180	-0.004	-0.004	0.000	0.000	0.000	0.000
165	E	275	PHE	0	-0.064	-0.035	34.699	-0.006	-0.006	0.000	0.000	0.000	0.000
166	E	276	ASN	0	0.014	-0.005	38.000	-0.008	-0.008	0.000	0.000	0.000	0.000
167	E	277	THR	0	0.019	-0.017	41.311	-0.005	-0.005	0.000	0.000	0.000	0.000
168	E	278	GLN	0	-0.042	-0.009	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
169	E	279	LEU	0	0.028	0.013	40.991	-0.001	-0.001	0.000	0.000	0.000	0.000
170	E	280	LEU	0	-0.023	-0.003	40.049	0.001	0.001	0.000	0.000	0.000	0.000
171	E	281	ALA	0	0.055	0.020	42.899	0.001	0.001	0.000	0.000	0.000	0.000
172	E	282	GLN	0	-0.042	-0.011	46.358	-0.002	-0.002	0.000	0.000	0.000	0.000
173	E	283	ALA	0	-0.059	-0.027	43.018	-0.002	-0.002	0.000	0.000	0.000	0.000
174	E	284	LEU	0	-0.031	-0.030	42.362	0.000	0.000	0.000	0.000	0.000	0.000
175	E	285	ASN	0	-0.068	-0.016	45.719	-0.005	-0.005	0.000	0.000	0.000	0.000
176	E	286	VAL	0	0.008	-0.010	47.450	-0.003	-0.003	0.000	0.000	0.000	0.000
177	E	287	ASN	0	-0.010	0.004	49.102	0.003	0.003	0.000	0.000	0.000	0.000
178	E	288	GLU	-1	-0.762	-0.884	48.273	0.104	0.104	0.000	0.000	0.000	0.000
179	E	289	GLU	-1	-0.844	-0.910	47.841	0.103	0.103	0.000	0.000	0.000	0.000
180	E	290	THR	0	-0.063	-0.046	47.415	0.003	0.003	0.000	0.000	0.000	0.000
181	E	291	ALA	0	0.066	0.053	44.461	0.006	0.006	0.000	0.000	0.000	0.000
182	E	292	ARG	1	0.646	0.761	43.674	-0.102	-0.102	0.000	0.000	0.000	0.000
183	E	293	ASN	0	0.015	0.051	43.232	0.009	0.009	0.000	0.000	0.000	0.000
184	E	294	LEU	0	0.114	0.066	40.168	0.004	0.004	0.000	0.000	0.000	0.000
185	E	295	GLN	0	-0.049	-0.009	38.823	0.006	0.006	0.000	0.000	0.000	0.000
186	E	296	GLY	0	0.017	0.030	38.722	0.006	0.006	0.000	0.000	0.000	0.000
187	E	297	GLN	0	0.034	0.020	39.116	0.003	0.003	0.000	0.000	0.000	0.000
188	E	298	ASN	0	-0.057	-0.038	40.426	0.004	0.004	0.000	0.000	0.000	0.000
189	E	299	ASP	-1	-0.825	-0.871	39.883	0.162	0.162	0.000	0.000	0.000	0.000
190	E	300	ASN	0	-0.027	-0.028	39.672	0.007	0.007	0.000	0.000	0.000	0.000
191	E	301	ARG	1	0.827	0.893	39.401	-0.162	-0.162	0.000	0.000	0.000	0.000
192	E	302	ASN	0	0.050	0.024	34.205	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	303	GLN	0	0.006	-0.028	29.728	-0.026	-0.026	0.000	0.000	0.000	0.000
194	E	304	ILE	0	-0.038	-0.006	33.582	0.000	0.000	0.000	0.000	0.000	0.000
195	E	305	ILE	0	0.004	0.008	36.649	-0.009	-0.009	0.000	0.000	0.000	0.000
196	E	306	GLN	0	0.014	0.004	40.357	-0.002	-0.002	0.000	0.000	0.000	0.000
197	E	307	VAL	0	0.000	-0.002	43.596	-0.002	-0.002	0.000	0.000	0.000	0.000
198	E	308	ARG	1	0.930	0.961	46.065	-0.106	-0.106	0.000	0.000	0.000	0.000
199	E	309	GLY	0	-0.034	-0.010	49.751	-0.002	-0.002	0.000	0.000	0.000	0.000
200	E	310	ASN	0	0.011	-0.003	49.240	0.004	0.004	0.000	0.000	0.000	0.000
201	E	311	LEU	0	-0.031	-0.006	43.674	-0.001	-0.001	0.000	0.000	0.000	0.000
202	E	312	ASP	-1	-0.906	-0.951	47.911	0.114	0.114	0.000	0.000	0.000	0.000
203	E	313	PHE	0	-0.006	-0.015	44.963	0.005	0.005	0.000	0.000	0.000	0.000
204	E	314	VAL	0	-0.001	0.025	48.091	-0.005	-0.005	0.000	0.000	0.000	0.000
205	E	315	GLN	0	-0.086	-0.042	45.642	0.002	0.002	0.000	0.000	0.000	0.000
206	E	316	PRO	0	0.035	0.005	47.041	-0.004	-0.004	0.000	0.000	0.000	0.000
207	E	317	PRO	0	-0.044	-0.011	49.470	-0.002	-0.002	0.000	0.000	0.000	0.000
208	E	318	ARG	1	0.958	0.979	51.529	-0.097	-0.097	0.000	0.000	0.000	0.000
209	E	349	LEU	0	0.015	0.012	45.929	-0.003	-0.003	0.000	0.000	0.000	0.000
210	E	350	GLU	-1	-0.942	-0.997	41.312	0.156	0.156	0.000	0.000	0.000	0.000
211	E	351	GLU	-1	-0.933	-0.950	42.979	0.131	0.131	0.000	0.000	0.000	0.000
212	E	352	THR	0	-0.029	-0.036	40.307	0.007	0.007	0.000	0.000	0.000	0.000
213	E	353	PHE	0	0.028	0.011	36.131	0.008	0.008	0.000	0.000	0.000	0.000
214	E	355	SER	0	-0.019	-0.007	38.918	0.002	0.002	0.000	0.000	0.000	0.000
215	E	356	LEU	0	-0.021	0.014	32.541	-0.003	-0.003	0.000	0.000	0.000	0.000
216	E	357	ARG	1	0.842	0.903	35.171	-0.213	-0.213	0.000	0.000	0.000	0.000
217	E	358	LEU	0	0.062	0.017	31.727	0.008	0.008	0.000	0.000	0.000	0.000
218	E	359	LYS	1	0.794	0.890	31.860	-0.189	-0.189	0.000	0.000	0.000	0.000
219	E	360	GLU	-1	-0.766	-0.839	32.801	0.197	0.197	0.000	0.000	0.000	0.000
220	E	361	ASN	0	-0.098	-0.067	33.671	0.007	0.007	0.000	0.000	0.000	0.000
221	E	362	ILE	0	0.043	0.032	29.478	-0.011	-0.011	0.000	0.000	0.000	0.000
222	E	363	GLY	0	0.062	0.032	33.700	0.003	0.003	0.000	0.000	0.000	0.000
223	E	364	ASN	0	-0.088	-0.060	35.571	0.001	0.001	0.000	0.000	0.000	0.000
224	E	365	PRO	0	0.009	-0.019	38.161	0.005	0.005	0.000	0.000	0.000	0.000
225	E	366	GLU	-1	-0.854	-0.923	39.612	0.141	0.141	0.000	0.000	0.000	0.000
226	E	367	ARG	1	0.750	0.855	36.970	-0.191	-0.191	0.000	0.000	0.000	0.000
227	E	368	ALA	0	-0.036	0.009	35.623	0.011	0.011	0.000	0.000	0.000	0.000
228	E	369	ASP	-1	-0.812	-0.909	33.193	0.202	0.202	0.000	0.000	0.000	0.000
229	E	370	ILE	0	-0.019	-0.013	31.058	-0.010	-0.010	0.000	0.000	0.000	0.000
230	E	371	PHE	0	-0.008	-0.026	35.143	0.001	0.001	0.000	0.000	0.000	0.000
231	E	372	SER	0	0.009	0.016	37.693	-0.010	-0.010	0.000	0.000	0.000	0.000
232	E	373	PRO	0	0.033	0.000	39.410	0.002	0.002	0.000	0.000	0.000	0.000
233	E	374	ARG	1	0.914	0.956	41.412	-0.081	-0.081	0.000	0.000	0.000	0.000
234	E	375	ALA	0	0.003	0.013	36.129	-0.004	-0.004	0.000	0.000	0.000	0.000
235	E	376	GLY	0	0.070	0.032	35.180	0.004	0.004	0.000	0.000	0.000	0.000
236	E	377	ARG	1	0.829	0.936	35.200	-0.178	-0.178	0.000	0.000	0.000	0.000
237	E	378	ILE	0	0.029	0.009	29.081	0.006	0.006	0.000	0.000	0.000	0.000
238	E	379	SER	0	0.040	0.050	31.582	-0.014	-0.014	0.000	0.000	0.000	0.000
239	E	380	THR	0	-0.050	-0.037	27.424	0.023	0.023	0.000	0.000	0.000	0.000
240	E	381	LEU	0	-0.027	-0.004	28.056	-0.016	-0.016	0.000	0.000	0.000	0.000
241	E	382	ASN	0	0.086	0.011	26.622	0.022	0.022	0.000	0.000	0.000	0.000
242	E	383	SER	0	0.017	-0.003	27.038	-0.012	-0.012	0.000	0.000	0.000	0.000
243	E	384	HIS	0	-0.071	-0.020	29.283	-0.028	-0.028	0.000	0.000	0.000	0.000
244	E	385	ASN	0	-0.045	-0.014	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
245	E	386	LEU	0	0.003	-0.013	29.773	-0.015	-0.015	0.000	0.000	0.000	0.000
246	E	387	PRO	0	0.023	-0.008	30.243	0.020	0.020	0.000	0.000	0.000	0.000
247	E	388	ILE	0	-0.011	-0.009	27.738	0.009	0.009	0.000	0.000	0.000	0.000
248	E	389	LEU	0	-0.004	0.018	25.669	0.020	0.020	0.000	0.000	0.000	0.000
249	E	390	ARG	1	0.984	0.998	24.905	-0.240	-0.240	0.000	0.000	0.000	0.000
250	E	391	PHE	0	-0.062	-0.020	24.867	0.027	0.027	0.000	0.000	0.000	0.000
251	E	392	LEU	0	0.029	-0.016	22.504	-0.004	-0.004	0.000	0.000	0.000	0.000
252	E	393	ARG	1	0.866	0.962	19.605	-0.445	-0.445	0.000	0.000	0.000	0.000
253	E	394	LEU	0	0.022	0.018	19.050	0.072	0.072	0.000	0.000	0.000	0.000
254	E	395	SER	0	-0.038	-0.008	22.016	-0.064	-0.064	0.000	0.000	0.000	0.000
255	E	396	ALA	0	-0.035	-0.029	23.064	0.037	0.037	0.000	0.000	0.000	0.000
256	E	397	GLU	-1	-0.780	-0.842	25.239	0.278	0.278	0.000	0.000	0.000	0.000
257	E	398	ARG	1	0.809	0.905	27.104	-0.203	-0.203	0.000	0.000	0.000	0.000
258	E	399	GLY	0	0.029	0.026	29.595	-0.016	-0.016	0.000	0.000	0.000	0.000
259	E	400	PHE	0	-0.028	-0.038	31.080	0.000	0.000	0.000	0.000	0.000	0.000
260	E	401	PHE	0	-0.044	0.000	30.061	-0.013	-0.013	0.000	0.000	0.000	0.000
261	E	402	TYR	0	-0.071	-0.040	34.214	-0.001	-0.001	0.000	0.000	0.000	0.000
262	E	403	ARG	1	0.938	0.949	36.755	-0.098	-0.098	0.000	0.000	0.000	0.000
263	E	404	ASN	0	-0.033	-0.002	35.375	-0.006	-0.006	0.000	0.000	0.000	0.000
264	E	405	GLY	0	0.062	0.050	35.026	-0.007	-0.007	0.000	0.000	0.000	0.000
265	E	406	ILE	0	-0.004	-0.031	30.325	0.003	0.003	0.000	0.000	0.000	0.000
266	E	407	TYR	0	0.020	-0.024	25.924	-0.010	-0.010	0.000	0.000	0.000	0.000
267	E	408	SER	0	-0.093	-0.067	27.538	0.007	0.007	0.000	0.000	0.000	0.000
268	E	409	PRO	0	0.043	0.038	25.345	0.016	0.016	0.000	0.000	0.000	0.000
269	E	410	HIS	0	-0.038	-0.021	22.020	0.011	0.011	0.000	0.000	0.000	0.000
270	E	411	TRP	0	0.055	0.039	17.926	-0.026	-0.026	0.000	0.000	0.000	0.000
271	E	412	ASN	0	-0.010	-0.005	17.046	-0.026	-0.026	0.000	0.000	0.000	0.000
272	E	413	VAL	0	-0.003	-0.003	17.267	0.011	0.011	0.000	0.000	0.000	0.000
273	E	414	ASN	0	0.005	0.001	16.431	-0.004	-0.004	0.000	0.000	0.000	0.000
274	E	415	ALA	0	0.001	0.002	15.544	0.060	0.060	0.000	0.000	0.000	0.000
275	E	416	HIS	0	0.086	0.059	9.640	-0.363	-0.363	0.000	0.000	0.000	0.000
276	E	417	SER	0	0.004	-0.012	15.006	-0.065	-0.065	0.000	0.000	0.000	0.000
277	E	418	VAL	0	0.004	0.022	16.512	-0.022	-0.022	0.000	0.000	0.000	0.000
278	E	419	VAL	0	-0.019	-0.019	18.884	-0.040	-0.040	0.000	0.000	0.000	0.000
279	E	420	TYR	0	0.050	0.026	22.297	0.000	0.000	0.000	0.000	0.000	0.000
280	E	421	VAL	0	0.000	0.005	25.220	-0.017	-0.017	0.000	0.000	0.000	0.000
281	E	422	ILE	0	0.001	0.004	28.068	-0.008	-0.008	0.000	0.000	0.000	0.000
282	E	423	ARG	1	0.861	0.899	31.150	-0.161	-0.161	0.000	0.000	0.000	0.000
283	E	424	GLY	0	-0.046	-0.008	32.993	0.000	0.000	0.000	0.000	0.000	0.000
284	E	425	ASN	0	-0.041	-0.039	31.341	0.010	0.010	0.000	0.000	0.000	0.000
285	E	426	ALA	0	0.076	0.009	28.485	0.002	0.002	0.000	0.000	0.000	0.000
286	E	427	ARG	1	0.826	0.922	25.757	-0.055	-0.055	0.000	0.000	0.000	0.000
287	E	428	VAL	0	-0.030	-0.029	21.940	0.005	0.005	0.000	0.000	0.000	0.000
288	E	429	GLN	0	-0.056	-0.049	21.730	-0.012	-0.012	0.000	0.000	0.000	0.000
289	E	430	VAL	0	-0.019	-0.012	16.270	0.022	0.022	0.000	0.000	0.000	0.000
290	E	431	VAL	0	-0.023	-0.009	16.880	-0.030	-0.030	0.000	0.000	0.000	0.000
291	E	432	ASN	0	0.047	0.021	11.810	0.043	0.043	0.000	0.000	0.000	0.000
292	E	433	GLU	-1	-0.888	-0.963	9.454	0.036	0.036	0.000	0.000	0.000	0.000
293	E	434	ASN	0	-0.060	-0.026	11.281	-0.034	-0.034	0.000	0.000	0.000	0.000
294	E	435	GLY	0	-0.030	-0.004	15.298	-0.016	-0.016	0.000	0.000	0.000	0.000
295	E	436	ASP	-1	-0.886	-0.934	14.861	-0.177	-0.177	0.000	0.000	0.000	0.000
296	E	437	ALA	0	-0.030	-0.037	16.167	0.037	0.037	0.000	0.000	0.000	0.000
297	E	438	ILE	0	-0.031	-0.007	11.269	0.009	0.009	0.000	0.000	0.000	0.000
298	E	439	LEU	0	-0.005	-0.005	15.174	0.017	0.017	0.000	0.000	0.000	0.000
299	E	440	ASP	-1	-0.787	-0.859	18.214	0.071	0.071	0.000	0.000	0.000	0.000
300	E	441	GLN	0	0.061	0.043	21.850	-0.011	-0.011	0.000	0.000	0.000	0.000
301	E	442	GLU	-1	-0.883	-0.932	24.202	0.122	0.122	0.000	0.000	0.000	0.000
302	E	443	VAL	0	-0.034	0.003	23.561	0.001	0.001	0.000	0.000	0.000	0.000
303	E	444	GLN	0	-0.058	-0.053	26.439	-0.009	-0.009	0.000	0.000	0.000	0.000
304	E	445	GLN	0	-0.004	-0.023	28.448	0.012	0.012	0.000	0.000	0.000	0.000
305	E	446	GLY	0	-0.028	0.003	29.335	-0.009	-0.009	0.000	0.000	0.000	0.000
306	E	447	GLN	0	0.077	0.032	24.651	0.026	0.026	0.000	0.000	0.000	0.000
307	E	448	LEU	0	-0.032	-0.007	19.425	0.005	0.005	0.000	0.000	0.000	0.000
308	E	449	PHE	0	0.009	-0.011	19.539	-0.003	-0.003	0.000	0.000	0.000	0.000
309	E	450	ILE	0	-0.002	0.001	14.029	0.028	0.028	0.000	0.000	0.000	0.000
310	E	451	VAL	0	-0.005	0.005	16.329	-0.056	-0.056	0.000	0.000	0.000	0.000
311	E	452	PRO	0	0.042	0.016	10.941	0.059	0.059	0.000	0.000	0.000	0.000
312	E	453	GLN	0	0.027	0.004	11.103	-0.207	-0.207	0.000	0.000	0.000	0.000
313	E	454	ASN	0	-0.070	-0.043	12.559	-0.063	-0.063	0.000	0.000	0.000	0.000
314	E	455	HIS	0	-0.023	0.015	10.558	-0.121	-0.121	0.000	0.000	0.000	0.000
315	E	456	GLY	0	-0.024	-0.003	15.580	0.012	0.012	0.000	0.000	0.000	0.000
316	E	457	VAL	0	0.003	-0.011	19.214	-0.001	-0.001	0.000	0.000	0.000	0.000
317	E	458	ILE	0	-0.010	0.004	21.395	-0.005	-0.005	0.000	0.000	0.000	0.000
318	E	459	GLN	0	0.034	-0.006	24.582	0.012	0.012	0.000	0.000	0.000	0.000
319	E	460	GLN	0	-0.031	-0.004	27.201	-0.008	-0.008	0.000	0.000	0.000	0.000
320	E	461	ALA	0	-0.021	0.012	30.824	0.001	0.001	0.000	0.000	0.000	0.000
321	E	462	GLY	0	0.080	0.048	32.852	-0.011	-0.011	0.000	0.000	0.000	0.000
322	E	463	ASN	0	-0.010	-0.021	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
323	E	464	GLN	0	0.011	-0.007	37.318	-0.005	-0.005	0.000	0.000	0.000	0.000
324	E	465	GLY	0	-0.025	-0.002	35.951	0.004	0.004	0.000	0.000	0.000	0.000
325	E	466	PHE	0	0.009	-0.004	26.434	-0.001	-0.001	0.000	0.000	0.000	0.000
326	E	467	GLU	-1	-0.782	-0.839	32.241	0.175	0.175	0.000	0.000	0.000	0.000
327	E	468	TYR	0	-0.055	-0.044	26.085	-0.007	-0.007	0.000	0.000	0.000	0.000
328	E	469	PHE	0	0.039	0.004	24.675	-0.012	-0.012	0.000	0.000	0.000	0.000
329	E	470	ALA	0	0.004	-0.007	22.551	0.014	0.014	0.000	0.000	0.000	0.000
330	E	471	PHE	0	0.007	-0.004	17.833	-0.032	-0.032	0.000	0.000	0.000	0.000
331	E	472	LYS	1	0.887	0.927	18.986	-0.347	-0.347	0.000	0.000	0.000	0.000
332	E	473	THR	0	0.017	0.009	14.619	-0.039	-0.039	0.000	0.000	0.000	0.000
333	E	474	GLU	-1	-0.801	-0.901	16.502	0.663	0.663	0.000	0.000	0.000	0.000
334	E	475	GLU	-1	-0.811	-0.892	18.977	0.321	0.321	0.000	0.000	0.000	0.000
335	E	476	ASN	0	-0.037	-0.016	22.519	-0.017	-0.017	0.000	0.000	0.000	0.000
336	E	477	ALA	0	-0.034	-0.005	20.595	-0.013	-0.013	0.000	0.000	0.000	0.000
337	E	478	PHE	0	-0.037	-0.017	21.612	-0.044	-0.044	0.000	0.000	0.000	0.000
338	E	479	ILE	0	-0.001	-0.006	21.366	0.028	0.028	0.000	0.000	0.000	0.000
339	E	480	ASN	0	0.001	0.012	22.378	-0.035	-0.035	0.000	0.000	0.000	0.000
340	E	481	THR	0	0.014	0.013	23.498	-0.004	-0.004	0.000	0.000	0.000	0.000
341	E	482	LEU	0	0.036	0.003	23.123	-0.012	-0.012	0.000	0.000	0.000	0.000
342	E	483	ALA	0	0.042	0.005	27.081	-0.015	-0.015	0.000	0.000	0.000	0.000
343	E	484	GLY	0	0.026	0.020	30.334	0.009	0.009	0.000	0.000	0.000	0.000
344	E	485	ARG	1	0.869	0.927	33.121	-0.101	-0.101	0.000	0.000	0.000	0.000
345	E	486	THR	0	0.006	-0.012	31.088	-0.006	-0.006	0.000	0.000	0.000	0.000
346	E	487	SER	0	-0.092	-0.027	29.294	0.007	0.007	0.000	0.000	0.000	0.000
347	E	488	PHE	0	0.116	0.022	26.094	-0.006	-0.006	0.000	0.000	0.000	0.000
348	E	489	LEU	0	0.012	0.014	28.209	-0.010	-0.010	0.000	0.000	0.000	0.000
349	E	490	ARG	1	0.907	0.958	30.711	-0.083	-0.083	0.000	0.000	0.000	0.000
350	E	491	ALA	0	-0.017	-0.010	30.161	-0.002	-0.002	0.000	0.000	0.000	0.000
351	E	492	LEU	0	-0.024	0.014	28.398	-0.006	-0.006	0.000	0.000	0.000	0.000
352	E	493	PRO	0	0.031	0.002	32.374	0.000	0.000	0.000	0.000	0.000	0.000
353	E	494	ASP	-1	-0.812	-0.920	35.286	0.024	0.024	0.000	0.000	0.000	0.000
354	E	495	GLU	-1	-0.804	-0.885	36.548	-0.010	-0.010	0.000	0.000	0.000	0.000
355	E	496	VAL	0	-0.008	0.007	31.560	-0.006	-0.006	0.000	0.000	0.000	0.000
356	E	497	LEU	0	0.009	0.012	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
357	E	498	ALA	0	-0.018	-0.012	33.433	-0.004	-0.004	0.000	0.000	0.000	0.000
358	E	499	ASN	0	-0.079	-0.060	34.812	-0.008	-0.008	0.000	0.000	0.000	0.000
359	E	500	ALA	0	-0.004	0.024	29.609	-0.008	-0.008	0.000	0.000	0.000	0.000
360	E	501	TYR	0	-0.021	-0.022	27.909	-0.003	-0.003	0.000	0.000	0.000	0.000
361	E	502	GLN	0	-0.044	-0.005	32.375	-0.003	-0.003	0.000	0.000	0.000	0.000
362	E	503	ILE	0	-0.023	0.003	34.933	0.002	0.002	0.000	0.000	0.000	0.000
363	E	504	SER	0	-0.018	-0.030	37.729	-0.001	-0.001	0.000	0.000	0.000	0.000
364	E	505	ARG	1	0.887	0.909	39.931	0.013	0.013	0.000	0.000	0.000	0.000
365	E	506	GLU	-1	-0.887	-0.926	41.297	0.018	0.018	0.000	0.000	0.000	0.000
366	E	507	GLN	0	0.117	0.054	38.339	0.001	0.001	0.000	0.000	0.000	0.000
367	E	508	ALA	0	0.029	0.034	36.567	0.005	0.005	0.000	0.000	0.000	0.000
368	E	509	ARG	1	0.906	0.936	37.154	-0.014	-0.014	0.000	0.000	0.000	0.000
369	E	510	GLN	0	-0.022	-0.012	39.198	0.002	0.002	0.000	0.000	0.000	0.000
370	E	511	LEU	0	-0.018	-0.017	32.745	0.006	0.006	0.000	0.000	0.000	0.000
371	E	512	LYS	1	0.776	0.901	34.843	-0.032	-0.032	0.000	0.000	0.000	0.000
372	E	513	TYR	0	-0.060	-0.046	36.152	0.008	0.008	0.000	0.000	0.000	0.000
373	E	514	ASN	0	0.021	0.031	38.094	-0.002	-0.002	0.000	0.000	0.000	0.000
374	E	515	ARG	1	0.844	0.890	35.013	-0.077	-0.077	0.000	0.000	0.000	0.000
375	E	516	GLN	0	-0.006	0.006	37.357	-0.007	-0.007	0.000	0.000	0.000	0.000
376	E	517	GLU	-1	-0.807	-0.897	34.980	0.114	0.114	0.000	0.000	0.000	0.000
377	E	518	THR	0	0.002	0.001	30.500	-0.006	-0.006	0.000	0.000	0.000	0.000
378	E	519	ILE	0	-0.015	0.001	28.214	0.004	0.004	0.000	0.000	0.000	0.000
379	E	520	ALA	0	-0.004	0.005	30.991	-0.005	-0.005	0.000	0.000	0.000	0.000
380	E	521	LEU	0	-0.050	-0.013	31.705	-0.010	-0.010	0.000	0.000	0.000	0.000
381	E	522	SER	0	0.014	0.012	34.942	0.004	0.004	0.000	0.000	0.000	0.000
382	E	523	SER	0	0.015	0.029	37.608	-0.006	-0.006	0.000	0.000	0.000	0.000

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