FMO DATABASE

FMODB ID: 94VV2

Calculation Name: 3EHK-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: D

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	-6386599.270406
FMO2-HF: Nuclear repulsion	6235989.507316
FMO2-HF: Total energy	-150609.76309
FMO2-MP2: Total energy	-151057.225771

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(D:10:ASN)

Summations of interaction energy for fragment #1(D: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.
-2.518	0.938	0.086	-1.546	-1.996	0.001

Interaction energy analysis for fragmet #1(D: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 : -0.013

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	D	12	CYS	0	-0.039	0.018	3.839	-3.088	-0.672	0.034	-1.246	-1.204	-0.001
4	D	13	GLN	0	-0.019	0.038	3.138	-0.940	0.002	0.053	-0.297	-0.699	0.002
5	D	14	LEU	0	-0.044	-0.040	5.092	-0.408	-0.310	-0.001	-0.003	-0.093	0.000
6	D	15	ASN	0	0.023	-0.005	7.640	0.000	0.000	0.000	0.000	0.000	0.000
7	D	16	GLN	0	0.010	0.009	10.308	0.020	0.020	0.000	0.000	0.000	0.000
8	D	17	LEU	0	0.000	0.011	13.145	0.057	0.057	0.000	0.000	0.000	0.000
9	D	18	GLN	0	-0.040	-0.028	15.401	-0.033	-0.033	0.000	0.000	0.000	0.000
10	D	19	ALA	0	-0.045	-0.011	18.834	0.056	0.056	0.000	0.000	0.000	0.000
11	D	20	ARG	1	0.777	0.861	16.842	-0.494	-0.494	0.000	0.000	0.000	0.000
12	D	21	GLU	-1	-0.770	-0.879	23.168	0.259	0.259	0.000	0.000	0.000	0.000
13	D	22	PRO	0	-0.046	-0.032	23.925	0.018	0.018	0.000	0.000	0.000	0.000
14	D	23	ASP	-1	-0.848	-0.913	20.831	0.374	0.374	0.000	0.000	0.000	0.000
15	D	24	ASN	0	-0.078	-0.039	22.390	-0.037	-0.037	0.000	0.000	0.000	0.000
16	D	25	ARG	1	0.826	0.886	26.431	-0.232	-0.232	0.000	0.000	0.000	0.000
17	D	26	ILE	0	-0.001	0.035	28.927	-0.004	-0.004	0.000	0.000	0.000	0.000
18	D	27	GLN	0	-0.019	-0.031	31.587	0.009	0.009	0.000	0.000	0.000	0.000
19	D	28	ALA	0	0.012	0.009	35.067	0.004	0.004	0.000	0.000	0.000	0.000
20	D	29	GLU	-1	-0.851	-0.927	36.931	0.140	0.140	0.000	0.000	0.000	0.000
21	D	30	ALA	0	-0.035	-0.006	39.287	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	31	GLY	0	0.038	0.016	37.094	0.006	0.006	0.000	0.000	0.000	0.000
23	D	32	GLN	0	-0.021	0.011	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
24	D	33	ILE	0	0.007	0.002	27.568	0.006	0.006	0.000	0.000	0.000	0.000
25	D	34	GLU	-1	-0.782	-0.854	27.853	0.247	0.247	0.000	0.000	0.000	0.000
26	D	35	THR	0	0.018	0.007	22.663	0.018	0.018	0.000	0.000	0.000	0.000
27	D	36	TRP	0	-0.020	-0.003	19.812	-0.029	-0.029	0.000	0.000	0.000	0.000
28	D	37	ASN	0	-0.015	-0.014	17.441	0.149	0.149	0.000	0.000	0.000	0.000
29	D	38	PHE	0	0.032	0.013	14.593	-0.020	-0.020	0.000	0.000	0.000	0.000
30	D	39	ASN	0	-0.026	-0.021	12.850	0.314	0.314	0.000	0.000	0.000	0.000
31	D	40	GLN	0	0.026	0.030	11.788	0.108	0.108	0.000	0.000	0.000	0.000
32	D	41	GLY	0	0.027	0.007	9.121	0.172	0.172	0.000	0.000	0.000	0.000
33	D	42	ASP	-1	-0.781	-0.900	9.538	0.908	0.908	0.000	0.000	0.000	0.000
34	D	43	PHE	0	0.004	0.003	11.705	0.163	0.163	0.000	0.000	0.000	0.000
35	D	44	GLN	0	-0.007	-0.011	8.206	0.650	0.650	0.000	0.000	0.000	0.000
36	D	46	ALA	0	0.021	-0.007	8.370	0.155	0.155	0.000	0.000	0.000	0.000
37	D	47	GLY	0	0.010	0.015	10.610	-0.116	-0.116	0.000	0.000	0.000	0.000
38	D	48	VAL	0	-0.063	-0.046	11.588	-0.279	-0.279	0.000	0.000	0.000	0.000
39	D	49	ALA	0	0.021	0.006	14.917	0.044	0.044	0.000	0.000	0.000	0.000
40	D	50	ALA	0	0.015	0.017	17.595	-0.051	-0.051	0.000	0.000	0.000	0.000
41	D	51	SER	0	0.031	0.010	21.077	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	52	ARG	1	0.761	0.845	24.458	-0.263	-0.263	0.000	0.000	0.000	0.000
43	D	53	ILE	0	-0.002	0.014	27.934	-0.015	-0.015	0.000	0.000	0.000	0.000
44	D	54	THR	0	0.031	0.011	30.864	-0.008	-0.008	0.000	0.000	0.000	0.000
45	D	55	ILE	0	-0.035	-0.007	34.411	-0.006	-0.006	0.000	0.000	0.000	0.000
46	D	56	GLN	0	0.050	0.025	37.263	-0.007	-0.007	0.000	0.000	0.000	0.000
47	D	57	ARG	1	0.960	0.971	40.746	-0.117	-0.117	0.000	0.000	0.000	0.000
48	D	58	ASN	0	0.019	0.013	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	59	GLY	0	0.052	0.033	40.327	-0.002	-0.002	0.000	0.000	0.000	0.000
50	D	60	LEU	0	-0.012	-0.016	38.818	0.004	0.004	0.000	0.000	0.000	0.000
51	D	61	HIS	0	-0.057	-0.019	30.157	-0.005	-0.005	0.000	0.000	0.000	0.000
52	D	62	LEU	0	0.018	-0.003	35.132	0.002	0.002	0.000	0.000	0.000	0.000
53	D	63	PRO	0	-0.002	-0.009	33.708	0.017	0.017	0.000	0.000	0.000	0.000
54	D	64	SER	0	-0.030	-0.012	29.404	0.011	0.011	0.000	0.000	0.000	0.000
55	D	65	TYR	0	0.065	0.054	26.606	-0.009	-0.009	0.000	0.000	0.000	0.000
56	D	66	SER	0	-0.026	-0.014	22.216	0.020	0.020	0.000	0.000	0.000	0.000
57	D	67	ASN	0	-0.026	-0.035	18.171	-0.078	-0.078	0.000	0.000	0.000	0.000
58	D	68	ALA	0	0.024	0.014	18.454	0.051	0.051	0.000	0.000	0.000	0.000
59	D	69	PRO	0	-0.006	0.015	19.132	-0.073	-0.073	0.000	0.000	0.000	0.000
60	D	70	GLN	0	0.009	-0.012	20.982	0.036	0.036	0.000	0.000	0.000	0.000
61	D	71	LEU	0	-0.024	-0.010	23.225	-0.051	-0.051	0.000	0.000	0.000	0.000
62	D	72	ILE	0	-0.025	-0.017	25.134	0.011	0.011	0.000	0.000	0.000	0.000
63	D	73	TYR	0	0.035	0.043	27.864	-0.030	-0.030	0.000	0.000	0.000	0.000
64	D	74	ILE	0	-0.009	-0.013	29.507	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	75	VAL	0	-0.008	-0.024	30.933	-0.008	-0.008	0.000	0.000	0.000	0.000
66	D	76	GLN	0	0.021	0.009	33.497	-0.015	-0.015	0.000	0.000	0.000	0.000
67	D	77	GLY	0	0.034	0.040	37.031	0.006	0.006	0.000	0.000	0.000	0.000
68	D	78	ARG	1	0.771	0.855	39.525	-0.141	-0.141	0.000	0.000	0.000	0.000
69	D	79	GLY	0	0.080	0.041	39.913	0.001	0.001	0.000	0.000	0.000	0.000
70	D	80	VAL	0	-0.030	-0.004	40.162	0.003	0.003	0.000	0.000	0.000	0.000
71	D	81	LEU	0	0.000	-0.006	32.624	0.006	0.006	0.000	0.000	0.000	0.000
72	D	82	GLY	0	0.042	0.018	37.215	-0.006	-0.006	0.000	0.000	0.000	0.000
73	D	83	ALA	0	-0.044	-0.023	33.856	0.013	0.013	0.000	0.000	0.000	0.000
74	D	84	VAL	0	-0.001	0.006	34.418	-0.014	-0.014	0.000	0.000	0.000	0.000
75	D	85	PHE	0	-0.007	-0.011	32.829	0.020	0.020	0.000	0.000	0.000	0.000
76	D	86	SER	0	0.014	-0.009	34.622	-0.009	-0.009	0.000	0.000	0.000	0.000
77	D	87	GLY	0	0.008	-0.004	36.528	0.004	0.004	0.000	0.000	0.000	0.000
78	D	88	CYS	0	-0.030	0.005	37.011	0.008	0.008	0.000	0.000	0.000	0.000
79	D	89	PRO	0	0.051	0.026	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	90	GLU	-1	-0.893	-0.948	42.663	0.170	0.170	0.000	0.000	0.000	0.000
81	D	91	THR	0	-0.036	-0.017	43.842	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	92	PHE	0	-0.030	-0.018	44.807	-0.002	-0.002	0.000	0.000	0.000	0.000
83	D	93	GLU	-1	-0.816	-0.897	47.720	0.120	0.120	0.000	0.000	0.000	0.000
84	D	94	GLU	-1	-0.831	-0.907	50.802	0.102	0.102	0.000	0.000	0.000	0.000
85	D	95	SER	0	-0.057	-0.037	54.087	-0.001	-0.001	0.000	0.000	0.000	0.000
86	D	96	GLN	0	-0.023	-0.003	57.183	-0.003	-0.003	0.000	0.000	0.000	0.000
87	D	167	LEU	0	-0.032	-0.018	54.652	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	168	ASP	-1	-0.918	-0.971	48.763	0.136	0.136	0.000	0.000	0.000	0.000
89	D	169	ARG	1	0.835	0.896	48.333	-0.120	-0.120	0.000	0.000	0.000	0.000
90	D	170	HIS	0	0.003	-0.006	43.610	0.000	0.000	0.000	0.000	0.000	0.000
91	D	171	GLN	0	0.030	-0.002	38.808	0.008	0.008	0.000	0.000	0.000	0.000
92	D	172	LYS	1	0.910	0.979	40.412	-0.178	-0.178	0.000	0.000	0.000	0.000
93	D	173	THR	0	0.017	0.030	40.126	0.014	0.014	0.000	0.000	0.000	0.000
94	D	174	ARG	1	0.882	0.938	36.444	-0.232	-0.232	0.000	0.000	0.000	0.000
95	D	175	ARG	1	0.981	1.003	39.434	-0.148	-0.148	0.000	0.000	0.000	0.000
96	D	176	ILE	0	-0.027	-0.011	35.160	0.004	0.004	0.000	0.000	0.000	0.000
97	D	177	ARG	1	0.891	0.921	37.468	-0.192	-0.192	0.000	0.000	0.000	0.000
98	D	178	GLU	-1	-0.864	-0.910	36.302	0.183	0.183	0.000	0.000	0.000	0.000
99	D	179	GLY	0	0.004	-0.007	34.384	-0.012	-0.012	0.000	0.000	0.000	0.000
100	D	180	ASP	-1	-0.814	-0.889	34.057	0.218	0.218	0.000	0.000	0.000	0.000
101	D	181	VAL	0	0.016	0.016	28.207	0.010	0.010	0.000	0.000	0.000	0.000
102	D	182	VAL	0	-0.041	-0.044	30.004	-0.017	-0.017	0.000	0.000	0.000	0.000
103	D	183	ALA	0	0.035	0.013	27.493	0.030	0.030	0.000	0.000	0.000	0.000
104	D	184	ILE	0	-0.030	-0.014	26.889	-0.032	-0.032	0.000	0.000	0.000	0.000
105	D	185	PRO	0	0.015	-0.001	25.417	0.042	0.042	0.000	0.000	0.000	0.000
106	D	186	ALA	0	0.055	0.034	22.203	-0.013	-0.013	0.000	0.000	0.000	0.000
107	D	187	GLY	0	-0.040	-0.020	24.321	-0.025	-0.025	0.000	0.000	0.000	0.000
108	D	188	VAL	0	-0.039	-0.008	26.823	-0.035	-0.035	0.000	0.000	0.000	0.000
109	D	189	ALA	0	0.010	-0.022	29.224	0.015	0.015	0.000	0.000	0.000	0.000
110	D	190	TYR	0	-0.036	-0.029	28.046	-0.018	-0.018	0.000	0.000	0.000	0.000
111	D	191	TRP	0	0.063	0.044	33.228	0.005	0.005	0.000	0.000	0.000	0.000
112	D	192	SER	0	-0.017	-0.004	34.176	-0.007	-0.007	0.000	0.000	0.000	0.000
113	D	193	TYR	0	0.068	0.006	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
114	D	194	ASN	0	-0.114	-0.064	39.587	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	195	ASP	-1	-0.914	-0.966	41.102	0.138	0.138	0.000	0.000	0.000	0.000
116	D	196	GLY	0	-0.039	-0.004	43.252	-0.007	-0.007	0.000	0.000	0.000	0.000
117	D	197	ASP	-1	-0.837	-0.909	44.807	0.129	0.129	0.000	0.000	0.000	0.000
118	D	198	GLN	0	-0.019	-0.010	41.672	-0.007	-0.007	0.000	0.000	0.000	0.000
119	D	199	GLU	-1	-0.904	-0.951	38.620	0.170	0.170	0.000	0.000	0.000	0.000
120	D	200	LEU	0	-0.065	-0.013	35.965	0.002	0.002	0.000	0.000	0.000	0.000
121	D	201	VAL	0	0.020	0.013	32.378	0.008	0.008	0.000	0.000	0.000	0.000
122	D	202	ALA	0	0.006	-0.005	30.711	-0.003	-0.003	0.000	0.000	0.000	0.000
123	D	203	VAL	0	-0.003	0.024	25.647	0.005	0.005	0.000	0.000	0.000	0.000
124	D	204	ASN	0	-0.082	-0.049	24.972	-0.006	-0.006	0.000	0.000	0.000	0.000
125	D	205	LEU	0	0.018	0.008	20.070	0.022	0.022	0.000	0.000	0.000	0.000
126	D	206	PHE	0	0.001	-0.007	19.073	-0.026	-0.026	0.000	0.000	0.000	0.000
127	D	207	HIS	0	0.026	0.014	14.683	0.190	0.190	0.000	0.000	0.000	0.000
128	D	208	VAL	0	0.019	-0.003	12.776	-0.048	-0.048	0.000	0.000	0.000	0.000
129	D	209	SER	0	0.032	0.033	10.998	0.083	0.083	0.000	0.000	0.000	0.000
130	D	210	SER	0	-0.035	-0.002	12.815	-0.058	-0.058	0.000	0.000	0.000	0.000
131	D	211	ASP	-1	-0.875	-0.946	15.836	0.986	0.986	0.000	0.000	0.000	0.000
132	D	212	HIS	0	-0.087	-0.051	16.866	-0.067	-0.067	0.000	0.000	0.000	0.000
133	D	213	ASN	0	-0.029	-0.005	15.084	-0.218	-0.218	0.000	0.000	0.000	0.000
134	D	214	GLN	0	-0.022	-0.019	16.263	0.052	0.052	0.000	0.000	0.000	0.000
135	D	215	LEU	0	-0.072	-0.020	17.531	-0.042	-0.042	0.000	0.000	0.000	0.000
136	D	216	ASP	-1	-0.745	-0.864	13.760	0.941	0.941	0.000	0.000	0.000	0.000
137	D	217	GLN	0	0.012	0.008	8.592	-0.328	-0.328	0.000	0.000	0.000	0.000
138	D	218	ASN	0	-0.064	-0.028	12.245	-0.013	-0.013	0.000	0.000	0.000	0.000
139	D	219	PRO	0	0.027	0.026	15.564	-0.070	-0.070	0.000	0.000	0.000	0.000
140	D	220	ARG	1	0.841	0.895	17.855	-0.748	-0.748	0.000	0.000	0.000	0.000
141	D	221	LYS	1	0.882	0.960	21.828	-0.382	-0.382	0.000	0.000	0.000	0.000
142	D	222	PHE	0	-0.022	0.002	23.460	-0.021	-0.021	0.000	0.000	0.000	0.000
143	D	223	TYR	0	0.004	-0.030	27.982	-0.012	-0.012	0.000	0.000	0.000	0.000
144	D	224	LEU	0	-0.013	-0.017	31.348	-0.006	-0.006	0.000	0.000	0.000	0.000
145	D	225	ALA	0	-0.002	-0.012	34.508	-0.015	-0.015	0.000	0.000	0.000	0.000
146	D	226	GLY	0	0.044	0.031	35.745	0.010	0.010	0.000	0.000	0.000	0.000
147	D	227	ASN	0	-0.015	0.005	35.310	0.018	0.018	0.000	0.000	0.000	0.000
148	D	228	PRO	0	-0.079	-0.031	31.428	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	229	GLU	-1	-0.895	-0.940	29.770	0.231	0.231	0.000	0.000	0.000	0.000
150	D	230	ASN	0	-0.065	-0.048	25.721	-0.005	-0.005	0.000	0.000	0.000	0.000
151	D	231	GLU	-1	-0.754	-0.844	25.204	0.363	0.363	0.000	0.000	0.000	0.000
152	D	232	PHE	0	-0.014	-0.011	19.982	0.014	0.014	0.000	0.000	0.000	0.000
153	D	233	ASN	0	0.009	-0.020	21.155	0.008	0.008	0.000	0.000	0.000	0.000
154	D	234	GLN	0	0.028	0.010	21.854	-0.059	-0.059	0.000	0.000	0.000	0.000
155	D	235	GLN	0	0.003	0.002	23.702	-0.016	-0.016	0.000	0.000	0.000	0.000
156	D	236	GLY	0	0.033	0.034	24.303	-0.026	-0.026	0.000	0.000	0.000	0.000
157	D	237	GLN	0	-0.042	-0.012	18.772	0.037	0.037	0.000	0.000	0.000	0.000
158	D	268	GLY	0	0.036	0.021	30.618	0.007	0.007	0.000	0.000	0.000	0.000
159	D	269	ASN	0	0.000	-0.015	31.598	-0.021	-0.021	0.000	0.000	0.000	0.000
160	D	270	ASN	0	-0.049	-0.016	31.779	0.019	0.019	0.000	0.000	0.000	0.000
161	D	271	VAL	0	0.051	0.021	30.303	-0.006	-0.006	0.000	0.000	0.000	0.000
162	D	272	PHE	0	0.022	0.014	32.942	-0.009	-0.009	0.000	0.000	0.000	0.000
163	D	273	SER	0	-0.075	-0.064	34.723	-0.011	-0.011	0.000	0.000	0.000	0.000
164	D	274	GLY	0	0.011	0.020	34.217	-0.004	-0.004	0.000	0.000	0.000	0.000
165	D	275	PHE	0	-0.067	-0.036	34.767	-0.006	-0.006	0.000	0.000	0.000	0.000
166	D	276	ASN	0	0.017	0.004	37.991	-0.008	-0.008	0.000	0.000	0.000	0.000
167	D	277	THR	0	0.012	-0.020	41.317	-0.005	-0.005	0.000	0.000	0.000	0.000
168	D	278	GLN	0	-0.024	0.000	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	279	LEU	0	0.032	0.017	41.077	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	280	LEU	0	-0.022	0.001	40.089	0.001	0.001	0.000	0.000	0.000	0.000
171	D	281	ALA	0	0.062	0.029	42.960	0.001	0.001	0.000	0.000	0.000	0.000
172	D	282	GLN	0	-0.034	-0.003	46.407	-0.002	-0.002	0.000	0.000	0.000	0.000
173	D	283	ALA	0	-0.055	-0.031	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
174	D	284	LEU	0	-0.033	-0.032	42.364	0.000	0.000	0.000	0.000	0.000	0.000
175	D	285	ASN	0	-0.068	-0.017	45.718	-0.005	-0.005	0.000	0.000	0.000	0.000
176	D	286	VAL	0	0.002	-0.011	47.495	-0.003	-0.003	0.000	0.000	0.000	0.000
177	D	287	ASN	0	0.009	0.002	49.164	0.003	0.003	0.000	0.000	0.000	0.000
178	D	288	GLU	-1	-0.747	-0.872	48.284	0.103	0.103	0.000	0.000	0.000	0.000
179	D	289	GLU	-1	-0.888	-0.927	47.873	0.105	0.105	0.000	0.000	0.000	0.000
180	D	290	THR	0	-0.051	-0.048	47.653	0.005	0.005	0.000	0.000	0.000	0.000
181	D	291	ALA	0	0.095	0.060	43.997	0.006	0.006	0.000	0.000	0.000	0.000
182	D	292	ARG	1	0.806	0.885	43.349	-0.099	-0.099	0.000	0.000	0.000	0.000
183	D	293	ASN	0	-0.053	-0.046	43.648	0.009	0.009	0.000	0.000	0.000	0.000
184	D	294	LEU	0	0.068	0.075	40.489	0.006	0.006	0.000	0.000	0.000	0.000
185	D	295	GLN	0	-0.116	-0.075	38.792	0.010	0.010	0.000	0.000	0.000	0.000
186	D	296	GLY	0	0.005	0.025	38.691	0.006	0.006	0.000	0.000	0.000	0.000
187	D	297	GLN	0	0.021	0.008	38.863	0.002	0.002	0.000	0.000	0.000	0.000
188	D	298	ASN	0	-0.076	-0.041	40.452	0.003	0.003	0.000	0.000	0.000	0.000
189	D	299	ASP	-1	-0.820	-0.886	39.308	0.165	0.165	0.000	0.000	0.000	0.000
190	D	300	ASN	0	-0.019	-0.023	39.694	0.007	0.007	0.000	0.000	0.000	0.000
191	D	301	ARG	1	0.822	0.907	39.276	-0.161	-0.161	0.000	0.000	0.000	0.000
192	D	302	ASN	0	0.066	0.030	34.210	-0.003	-0.003	0.000	0.000	0.000	0.000
193	D	303	GLN	0	0.012	-0.021	29.749	-0.025	-0.025	0.000	0.000	0.000	0.000
194	D	304	ILE	0	-0.037	-0.009	33.577	0.000	0.000	0.000	0.000	0.000	0.000
195	D	305	ILE	0	0.003	0.004	36.644	-0.009	-0.009	0.000	0.000	0.000	0.000
196	D	306	GLN	0	0.014	0.010	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	307	VAL	0	-0.003	-0.004	43.606	-0.002	-0.002	0.000	0.000	0.000	0.000
198	D	308	ARG	1	0.932	0.960	46.067	-0.105	-0.105	0.000	0.000	0.000	0.000
199	D	309	GLY	0	-0.028	-0.009	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
200	D	310	ASN	0	0.006	-0.005	49.302	0.004	0.004	0.000	0.000	0.000	0.000
201	D	311	LEU	0	-0.031	-0.009	43.638	-0.001	-0.001	0.000	0.000	0.000	0.000
202	D	312	ASP	-1	-0.936	-0.968	47.833	0.114	0.114	0.000	0.000	0.000	0.000
203	D	313	PHE	0	0.006	-0.007	44.986	0.006	0.006	0.000	0.000	0.000	0.000
204	D	314	VAL	0	0.024	0.039	48.128	-0.005	-0.005	0.000	0.000	0.000	0.000
205	D	315	GLN	0	-0.078	-0.037	45.782	0.002	0.002	0.000	0.000	0.000	0.000
206	D	316	PRO	0	0.031	0.005	47.014	-0.004	-0.004	0.000	0.000	0.000	0.000
207	D	317	PRO	0	-0.047	-0.014	49.507	-0.002	-0.002	0.000	0.000	0.000	0.000
208	D	318	ARG	1	0.963	0.982	51.520	-0.098	-0.098	0.000	0.000	0.000	0.000
209	D	349	LEU	0	0.018	0.013	45.968	-0.003	-0.003	0.000	0.000	0.000	0.000
210	D	350	GLU	-1	-0.936	-0.993	41.345	0.159	0.159	0.000	0.000	0.000	0.000
211	D	351	GLU	-1	-0.937	-0.955	42.859	0.135	0.135	0.000	0.000	0.000	0.000
212	D	352	THR	0	-0.032	-0.035	40.305	0.007	0.007	0.000	0.000	0.000	0.000
213	D	353	PHE	0	0.023	0.006	36.094	0.008	0.008	0.000	0.000	0.000	0.000
214	D	355	SER	0	-0.048	-0.010	38.841	0.002	0.002	0.000	0.000	0.000	0.000
215	D	356	LEU	0	-0.027	0.010	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
216	D	357	ARG	1	0.833	0.898	35.172	-0.216	-0.216	0.000	0.000	0.000	0.000
217	D	358	LEU	0	0.056	0.018	31.728	0.008	0.008	0.000	0.000	0.000	0.000
218	D	359	LYS	1	0.792	0.884	31.872	-0.192	-0.192	0.000	0.000	0.000	0.000
219	D	360	GLU	-1	-0.765	-0.840	32.844	0.201	0.201	0.000	0.000	0.000	0.000
220	D	361	ASN	0	-0.103	-0.065	33.667	0.007	0.007	0.000	0.000	0.000	0.000
221	D	362	ILE	0	0.050	0.030	29.441	-0.010	-0.010	0.000	0.000	0.000	0.000
222	D	363	GLY	0	0.052	0.030	33.776	0.002	0.002	0.000	0.000	0.000	0.000
223	D	364	ASN	0	-0.084	-0.059	35.524	0.001	0.001	0.000	0.000	0.000	0.000
224	D	365	PRO	0	0.007	-0.021	38.125	0.005	0.005	0.000	0.000	0.000	0.000
225	D	366	GLU	-1	-0.855	-0.921	39.619	0.143	0.143	0.000	0.000	0.000	0.000
226	D	367	ARG	1	0.751	0.852	36.991	-0.194	-0.194	0.000	0.000	0.000	0.000
227	D	368	ALA	0	-0.032	0.011	35.677	0.011	0.011	0.000	0.000	0.000	0.000
228	D	369	ASP	-1	-0.819	-0.905	33.140	0.206	0.206	0.000	0.000	0.000	0.000
229	D	370	ILE	0	-0.020	-0.015	31.037	-0.010	-0.010	0.000	0.000	0.000	0.000
230	D	371	PHE	0	-0.007	-0.025	35.113	0.001	0.001	0.000	0.000	0.000	0.000
231	D	372	SER	0	0.012	0.017	37.691	-0.010	-0.010	0.000	0.000	0.000	0.000
232	D	373	PRO	0	0.039	0.003	39.411	0.001	0.001	0.000	0.000	0.000	0.000
233	D	374	ARG	1	0.911	0.956	41.431	-0.082	-0.082	0.000	0.000	0.000	0.000
234	D	375	ALA	0	-0.002	0.009	36.170	-0.004	-0.004	0.000	0.000	0.000	0.000
235	D	376	GLY	0	0.062	0.027	35.200	0.003	0.003	0.000	0.000	0.000	0.000
236	D	377	ARG	1	0.830	0.935	35.086	-0.180	-0.180	0.000	0.000	0.000	0.000
237	D	378	ILE	0	0.031	0.008	29.001	0.006	0.006	0.000	0.000	0.000	0.000
238	D	379	SER	0	0.037	0.049	31.581	-0.015	-0.015	0.000	0.000	0.000	0.000
239	D	380	THR	0	-0.053	-0.040	27.399	0.023	0.023	0.000	0.000	0.000	0.000
240	D	381	LEU	0	-0.021	0.000	28.003	-0.016	-0.016	0.000	0.000	0.000	0.000
241	D	382	ASN	0	0.077	0.006	26.614	0.022	0.022	0.000	0.000	0.000	0.000
242	D	383	SER	0	0.020	-0.005	27.024	-0.012	-0.012	0.000	0.000	0.000	0.000
243	D	384	HIS	0	-0.079	-0.023	29.234	-0.028	-0.028	0.000	0.000	0.000	0.000
244	D	385	ASN	0	-0.038	-0.009	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
245	D	386	LEU	0	0.002	-0.016	29.744	-0.015	-0.015	0.000	0.000	0.000	0.000
246	D	387	PRO	0	0.020	-0.009	30.235	0.020	0.020	0.000	0.000	0.000	0.000
247	D	388	ILE	0	-0.007	-0.009	27.769	0.009	0.009	0.000	0.000	0.000	0.000
248	D	389	LEU	0	-0.007	0.020	25.686	0.021	0.021	0.000	0.000	0.000	0.000
249	D	390	ARG	1	0.990	0.998	24.894	-0.248	-0.248	0.000	0.000	0.000	0.000
250	D	391	PHE	0	-0.080	-0.024	24.947	0.026	0.026	0.000	0.000	0.000	0.000
251	D	392	LEU	0	0.043	-0.011	22.456	-0.005	-0.005	0.000	0.000	0.000	0.000
252	D	393	ARG	1	0.859	0.961	19.603	-0.459	-0.459	0.000	0.000	0.000	0.000
253	D	394	LEU	0	0.017	0.014	19.087	0.073	0.073	0.000	0.000	0.000	0.000
254	D	395	SER	0	-0.045	-0.010	22.030	-0.066	-0.066	0.000	0.000	0.000	0.000
255	D	396	ALA	0	-0.024	-0.020	23.062	0.036	0.036	0.000	0.000	0.000	0.000
256	D	397	GLU	-1	-0.785	-0.842	25.228	0.283	0.283	0.000	0.000	0.000	0.000
257	D	398	ARG	1	0.816	0.899	27.120	-0.205	-0.205	0.000	0.000	0.000	0.000
258	D	399	GLY	0	0.028	0.025	29.676	-0.015	-0.015	0.000	0.000	0.000	0.000
259	D	400	PHE	0	-0.026	-0.032	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	401	PHE	0	-0.049	-0.010	30.079	-0.012	-0.012	0.000	0.000	0.000	0.000
261	D	402	TYR	0	-0.072	-0.031	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
262	D	403	ARG	1	0.938	0.947	36.773	-0.099	-0.099	0.000	0.000	0.000	0.000
263	D	404	ASN	0	-0.034	-0.001	35.364	-0.006	-0.006	0.000	0.000	0.000	0.000
264	D	405	GLY	0	0.067	0.053	35.024	-0.007	-0.007	0.000	0.000	0.000	0.000
265	D	406	ILE	0	-0.006	-0.038	30.349	0.002	0.002	0.000	0.000	0.000	0.000
266	D	407	TYR	0	0.021	-0.017	25.874	-0.010	-0.010	0.000	0.000	0.000	0.000
267	D	408	SER	0	-0.079	-0.054	27.594	0.006	0.006	0.000	0.000	0.000	0.000
268	D	409	PRO	0	0.044	0.037	25.357	0.016	0.016	0.000	0.000	0.000	0.000
269	D	410	HIS	0	-0.042	-0.020	22.003	0.013	0.013	0.000	0.000	0.000	0.000
270	D	411	TRP	0	0.057	0.044	17.949	-0.029	-0.029	0.000	0.000	0.000	0.000
271	D	412	ASN	0	-0.008	-0.006	17.037	-0.026	-0.026	0.000	0.000	0.000	0.000
272	D	413	VAL	0	-0.008	-0.003	17.228	0.015	0.015	0.000	0.000	0.000	0.000
273	D	414	ASN	0	0.005	-0.003	16.419	0.003	0.003	0.000	0.000	0.000	0.000
274	D	415	ALA	0	0.004	0.005	15.401	0.060	0.060	0.000	0.000	0.000	0.000
275	D	416	HIS	0	0.078	0.055	9.612	-0.374	-0.374	0.000	0.000	0.000	0.000
276	D	417	SER	0	0.002	-0.014	14.988	-0.065	-0.065	0.000	0.000	0.000	0.000
277	D	418	VAL	0	0.006	0.025	16.518	-0.024	-0.024	0.000	0.000	0.000	0.000
278	D	419	VAL	0	-0.024	-0.022	18.903	-0.039	-0.039	0.000	0.000	0.000	0.000
279	D	420	TYR	0	0.046	0.024	22.314	0.001	0.001	0.000	0.000	0.000	0.000
280	D	421	VAL	0	-0.001	0.004	25.228	-0.016	-0.016	0.000	0.000	0.000	0.000
281	D	422	ILE	0	0.003	0.000	28.037	-0.007	-0.007	0.000	0.000	0.000	0.000
282	D	423	ARG	1	0.858	0.897	31.157	-0.161	-0.161	0.000	0.000	0.000	0.000
283	D	424	GLY	0	-0.050	-0.006	33.015	0.001	0.001	0.000	0.000	0.000	0.000
284	D	425	ASN	0	-0.043	-0.040	31.210	0.010	0.010	0.000	0.000	0.000	0.000
285	D	426	ALA	0	0.065	0.008	28.461	0.002	0.002	0.000	0.000	0.000	0.000
286	D	427	ARG	1	0.829	0.922	25.647	-0.052	-0.052	0.000	0.000	0.000	0.000
287	D	428	VAL	0	-0.029	-0.030	21.844	0.005	0.005	0.000	0.000	0.000	0.000
288	D	429	GLN	0	-0.060	-0.048	21.610	-0.009	-0.009	0.000	0.000	0.000	0.000
289	D	430	VAL	0	-0.022	-0.018	16.142	0.026	0.026	0.000	0.000	0.000	0.000
290	D	431	VAL	0	-0.018	-0.007	16.756	-0.032	-0.032	0.000	0.000	0.000	0.000
291	D	432	ASN	0	0.050	0.020	11.591	0.048	0.048	0.000	0.000	0.000	0.000
292	D	433	GLU	-1	-0.893	-0.964	9.302	0.047	0.047	0.000	0.000	0.000	0.000
293	D	434	ASN	0	-0.052	-0.021	11.076	-0.037	-0.037	0.000	0.000	0.000	0.000
294	D	435	GLY	0	-0.035	-0.004	15.092	-0.018	-0.018	0.000	0.000	0.000	0.000
295	D	436	ASP	-1	-0.888	-0.938	14.726	-0.190	-0.190	0.000	0.000	0.000	0.000
296	D	437	ALA	0	-0.034	-0.041	16.026	0.038	0.038	0.000	0.000	0.000	0.000
297	D	438	ILE	0	-0.031	-0.003	11.169	0.008	0.008	0.000	0.000	0.000	0.000
298	D	439	LEU	0	0.000	0.006	15.058	0.017	0.017	0.000	0.000	0.000	0.000
299	D	440	ASP	-1	-0.781	-0.861	18.126	0.065	0.065	0.000	0.000	0.000	0.000
300	D	441	GLN	0	0.058	0.043	21.770	-0.012	-0.012	0.000	0.000	0.000	0.000
301	D	442	GLU	-1	-0.879	-0.929	24.095	0.119	0.119	0.000	0.000	0.000	0.000
302	D	443	VAL	0	-0.032	0.004	23.466	0.000	0.000	0.000	0.000	0.000	0.000
303	D	444	GLN	0	-0.059	-0.054	26.328	-0.009	-0.009	0.000	0.000	0.000	0.000
304	D	445	GLN	0	-0.006	-0.024	28.444	0.013	0.013	0.000	0.000	0.000	0.000
305	D	446	GLY	0	-0.018	0.009	29.335	-0.009	-0.009	0.000	0.000	0.000	0.000
306	D	447	GLN	0	0.075	0.028	24.648	0.025	0.025	0.000	0.000	0.000	0.000
307	D	448	LEU	0	-0.044	-0.013	19.377	0.005	0.005	0.000	0.000	0.000	0.000
308	D	449	PHE	0	0.003	-0.021	19.485	-0.008	-0.008	0.000	0.000	0.000	0.000
309	D	450	ILE	0	0.002	0.006	14.034	0.029	0.029	0.000	0.000	0.000	0.000
310	D	451	VAL	0	-0.004	0.005	16.217	-0.053	-0.053	0.000	0.000	0.000	0.000
311	D	452	PRO	0	0.043	0.020	10.932	0.065	0.065	0.000	0.000	0.000	0.000
312	D	453	GLN	0	0.025	0.001	11.089	-0.206	-0.206	0.000	0.000	0.000	0.000
313	D	454	ASN	0	-0.075	-0.047	12.615	-0.066	-0.066	0.000	0.000	0.000	0.000
314	D	455	HIS	0	-0.016	0.020	10.495	-0.130	-0.130	0.000	0.000	0.000	0.000
315	D	456	GLY	0	-0.024	-0.005	15.555	0.011	0.011	0.000	0.000	0.000	0.000
316	D	457	VAL	0	0.002	-0.012	19.249	-0.005	-0.005	0.000	0.000	0.000	0.000
317	D	458	ILE	0	-0.015	0.001	21.368	-0.004	-0.004	0.000	0.000	0.000	0.000
318	D	459	GLN	0	0.044	0.000	24.499	0.010	0.010	0.000	0.000	0.000	0.000
319	D	460	GLN	0	-0.039	-0.006	27.199	-0.008	-0.008	0.000	0.000	0.000	0.000
320	D	461	ALA	0	-0.021	0.009	30.816	0.001	0.001	0.000	0.000	0.000	0.000
321	D	462	GLY	0	0.086	0.049	32.887	-0.011	-0.011	0.000	0.000	0.000	0.000
322	D	463	ASN	0	-0.008	-0.018	34.794	-0.003	-0.003	0.000	0.000	0.000	0.000
323	D	464	GLN	0	0.014	-0.010	37.234	-0.005	-0.005	0.000	0.000	0.000	0.000
324	D	465	GLY	0	-0.025	0.001	36.004	0.004	0.004	0.000	0.000	0.000	0.000
325	D	466	PHE	0	0.005	-0.011	26.436	-0.001	-0.001	0.000	0.000	0.000	0.000
326	D	467	GLU	-1	-0.772	-0.832	32.253	0.177	0.177	0.000	0.000	0.000	0.000
327	D	468	TYR	0	-0.058	-0.040	26.074	-0.007	-0.007	0.000	0.000	0.000	0.000
328	D	469	PHE	0	0.042	0.005	24.665	-0.012	-0.012	0.000	0.000	0.000	0.000
329	D	470	ALA	0	0.014	-0.001	22.575	0.013	0.013	0.000	0.000	0.000	0.000
330	D	471	PHE	0	0.009	0.003	17.825	-0.031	-0.031	0.000	0.000	0.000	0.000
331	D	472	LYS	1	0.883	0.924	19.027	-0.360	-0.360	0.000	0.000	0.000	0.000
332	D	473	THR	0	0.017	0.004	14.665	-0.035	-0.035	0.000	0.000	0.000	0.000
333	D	474	GLU	-1	-0.795	-0.898	16.478	0.686	0.686	0.000	0.000	0.000	0.000
334	D	475	GLU	-1	-0.812	-0.893	18.960	0.330	0.330	0.000	0.000	0.000	0.000
335	D	476	ASN	0	-0.017	-0.009	22.491	-0.020	-0.020	0.000	0.000	0.000	0.000
336	D	477	ALA	0	-0.035	0.001	20.552	-0.008	-0.008	0.000	0.000	0.000	0.000
337	D	478	PHE	0	-0.030	-0.018	21.531	-0.045	-0.045	0.000	0.000	0.000	0.000
338	D	479	ILE	0	-0.013	-0.010	21.342	0.029	0.029	0.000	0.000	0.000	0.000
339	D	480	ASN	0	0.003	0.015	22.418	-0.036	-0.036	0.000	0.000	0.000	0.000
340	D	481	THR	0	0.003	-0.009	23.514	-0.003	-0.003	0.000	0.000	0.000	0.000
341	D	482	LEU	0	0.032	0.001	23.129	-0.012	-0.012	0.000	0.000	0.000	0.000
342	D	483	ALA	0	0.023	0.000	27.091	-0.016	-0.016	0.000	0.000	0.000	0.000
343	D	484	GLY	0	0.025	0.016	30.368	0.008	0.008	0.000	0.000	0.000	0.000
344	D	485	ARG	1	0.884	0.936	33.139	-0.104	-0.104	0.000	0.000	0.000	0.000
345	D	486	THR	0	0.003	-0.019	31.224	-0.006	-0.006	0.000	0.000	0.000	0.000
346	D	487	SER	0	-0.070	-0.016	29.268	0.007	0.007	0.000	0.000	0.000	0.000
347	D	488	PHE	0	0.116	0.021	26.065	-0.006	-0.006	0.000	0.000	0.000	0.000
348	D	489	LEU	0	0.022	0.018	28.215	-0.010	-0.010	0.000	0.000	0.000	0.000
349	D	490	ARG	1	0.904	0.957	30.660	-0.087	-0.087	0.000	0.000	0.000	0.000
350	D	491	ALA	0	-0.014	-0.007	30.181	-0.003	-0.003	0.000	0.000	0.000	0.000
351	D	492	LEU	0	-0.023	0.012	28.394	-0.006	-0.006	0.000	0.000	0.000	0.000
352	D	493	PRO	0	0.018	-0.002	32.389	-0.001	-0.001	0.000	0.000	0.000	0.000
353	D	494	ASP	-1	-0.806	-0.917	35.271	0.028	0.028	0.000	0.000	0.000	0.000
354	D	495	GLU	-1	-0.846	-0.922	36.608	-0.006	-0.006	0.000	0.000	0.000	0.000
355	D	496	VAL	0	-0.005	0.005	31.595	-0.006	-0.006	0.000	0.000	0.000	0.000
356	D	497	LEU	0	0.001	0.012	31.533	-0.003	-0.003	0.000	0.000	0.000	0.000
357	D	498	ALA	0	-0.008	-0.011	33.419	-0.004	-0.004	0.000	0.000	0.000	0.000
358	D	499	ASN	0	-0.029	-0.031	34.753	-0.001	-0.001	0.000	0.000	0.000	0.000
359	D	500	ALA	0	0.002	0.026	29.572	-0.008	-0.008	0.000	0.000	0.000	0.000
360	D	501	TYR	0	-0.012	-0.017	27.852	-0.003	-0.003	0.000	0.000	0.000	0.000
361	D	502	GLN	0	-0.056	-0.009	32.204	-0.004	-0.004	0.000	0.000	0.000	0.000
362	D	503	ILE	0	-0.012	0.007	34.795	0.001	0.001	0.000	0.000	0.000	0.000
363	D	504	SER	0	-0.015	-0.027	37.562	0.000	0.000	0.000	0.000	0.000	0.000
364	D	505	ARG	1	0.867	0.909	39.111	0.011	0.011	0.000	0.000	0.000	0.000
365	D	506	GLU	-1	-0.883	-0.921	41.299	0.020	0.020	0.000	0.000	0.000	0.000
366	D	507	GLN	0	0.115	0.049	38.219	0.002	0.002	0.000	0.000	0.000	0.000
367	D	508	ALA	0	0.028	0.034	36.584	0.005	0.005	0.000	0.000	0.000	0.000
368	D	509	ARG	1	0.901	0.932	37.152	-0.016	-0.016	0.000	0.000	0.000	0.000
369	D	510	GLN	0	-0.020	-0.007	39.020	0.002	0.002	0.000	0.000	0.000	0.000
370	D	511	LEU	0	-0.013	-0.013	32.730	0.006	0.006	0.000	0.000	0.000	0.000
371	D	512	LYS	1	0.775	0.902	34.828	-0.037	-0.037	0.000	0.000	0.000	0.000
372	D	513	TYR	0	-0.076	-0.053	36.187	0.010	0.010	0.000	0.000	0.000	0.000
373	D	514	ASN	0	0.023	0.029	38.064	-0.002	-0.002	0.000	0.000	0.000	0.000
374	D	515	ARG	1	0.843	0.890	35.001	-0.079	-0.079	0.000	0.000	0.000	0.000
375	D	516	GLN	0	-0.007	0.009	37.355	-0.007	-0.007	0.000	0.000	0.000	0.000
376	D	517	GLU	-1	-0.800	-0.896	34.992	0.117	0.117	0.000	0.000	0.000	0.000
377	D	518	THR	0	-0.010	0.006	30.428	-0.006	-0.006	0.000	0.000	0.000	0.000
378	D	519	ILE	0	-0.023	-0.007	28.241	0.003	0.003	0.000	0.000	0.000	0.000
379	D	520	ALA	0	0.008	0.013	31.015	-0.005	-0.005	0.000	0.000	0.000	0.000
380	D	521	LEU	0	-0.051	-0.016	31.746	-0.010	-0.010	0.000	0.000	0.000	0.000
381	D	522	SER	0	0.017	0.015	34.952	0.004	0.004	0.000	0.000	0.000	0.000
382	D	523	SER	0	0.016	0.030	37.567	-0.006	-0.006	0.000	0.000	0.000	0.000

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