FMO DATABASE

FMODB ID: MV11Z

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	OptAll
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	-6390328.991997
FMO2-HF: Nuclear repulsion	6239716.636164
FMO2-HF: Total energy	-150612.355833
FMO2-MP2: Total energy	-151059.468142

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.
-4.348	-0.744	0.044	-1.637	-2.011	0.004

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 : 0.065 / q_NPA : 0.035

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	-0.060	-0.014	3.688	-3.344	-0.618	0.027	-1.422	-1.331	0.004
4	D	13	GLN	0	-0.055	-0.003	3.278	-0.955	-0.174	0.018	-0.211	-0.588	0.000
5	D	14	LEU	0	-0.033	-0.006	5.058	0.054	0.151	-0.001	-0.004	-0.092	0.000
6	D	15	ASN	0	0.015	-0.018	7.645	-0.032	-0.032	0.000	0.000	0.000	0.000
7	D	16	GLN	0	-0.024	-0.005	10.309	0.059	0.059	0.000	0.000	0.000	0.000
8	D	17	LEU	0	-0.002	0.010	12.916	0.049	0.049	0.000	0.000	0.000	0.000
9	D	18	GLN	0	-0.013	-0.016	15.423	-0.018	-0.018	0.000	0.000	0.000	0.000
10	D	19	ALA	0	-0.044	-0.017	18.988	0.053	0.053	0.000	0.000	0.000	0.000
11	D	20	ARG	1	0.743	0.846	16.642	-0.324	-0.324	0.000	0.000	0.000	0.000
12	D	21	GLU	-1	-0.742	-0.871	23.031	0.185	0.185	0.000	0.000	0.000	0.000
13	D	22	PRO	0	-0.036	-0.024	23.793	0.012	0.012	0.000	0.000	0.000	0.000
14	D	23	ASP	-1	-0.838	-0.912	20.707	0.301	0.301	0.000	0.000	0.000	0.000
15	D	24	ASN	0	-0.055	-0.023	22.030	-0.027	-0.027	0.000	0.000	0.000	0.000
16	D	25	ARG	1	0.825	0.880	26.062	-0.179	-0.179	0.000	0.000	0.000	0.000
17	D	26	ILE	0	0.012	0.036	28.930	-0.004	-0.004	0.000	0.000	0.000	0.000
18	D	27	GLN	0	0.008	-0.016	31.478	0.002	0.002	0.000	0.000	0.000	0.000
19	D	28	ALA	0	0.001	-0.001	35.090	0.007	0.007	0.000	0.000	0.000	0.000
20	D	29	GLU	-1	-0.819	-0.904	37.193	0.125	0.125	0.000	0.000	0.000	0.000
21	D	30	ALA	0	-0.025	0.001	39.538	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	31	GLY	0	0.022	-0.005	36.737	0.003	0.003	0.000	0.000	0.000	0.000
23	D	32	GLN	0	-0.011	0.017	33.260	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	33	ILE	0	-0.015	-0.002	27.681	0.005	0.005	0.000	0.000	0.000	0.000
25	D	34	GLU	-1	-0.765	-0.830	27.661	0.192	0.192	0.000	0.000	0.000	0.000
26	D	35	THR	0	-0.009	-0.021	22.744	0.013	0.013	0.000	0.000	0.000	0.000
27	D	36	TRP	0	-0.017	0.000	19.690	-0.015	-0.015	0.000	0.000	0.000	0.000
28	D	37	ASN	0	-0.019	-0.012	17.645	0.138	0.138	0.000	0.000	0.000	0.000
29	D	38	PHE	0	0.027	-0.001	14.510	-0.015	-0.015	0.000	0.000	0.000	0.000
30	D	39	ASN	0	-0.004	0.002	13.003	0.303	0.303	0.000	0.000	0.000	0.000
31	D	40	GLN	0	-0.010	0.013	12.159	0.032	0.032	0.000	0.000	0.000	0.000
32	D	41	GLY	0	0.036	0.006	9.242	0.186	0.186	0.000	0.000	0.000	0.000
33	D	42	ASP	-1	-0.754	-0.876	9.605	0.648	0.648	0.000	0.000	0.000	0.000
34	D	43	PHE	0	0.003	-0.002	11.812	0.138	0.138	0.000	0.000	0.000	0.000
35	D	44	GLN	0	-0.040	-0.033	8.058	0.643	0.643	0.000	0.000	0.000	0.000
36	D	46	ALA	0	0.007	-0.010	8.181	0.153	0.153	0.000	0.000	0.000	0.000
37	D	47	GLY	0	0.040	0.032	10.384	-0.038	-0.038	0.000	0.000	0.000	0.000
38	D	48	VAL	0	-0.076	-0.046	11.198	-0.293	-0.293	0.000	0.000	0.000	0.000
39	D	49	ALA	0	0.026	0.017	14.507	0.049	0.049	0.000	0.000	0.000	0.000
40	D	50	ALA	0	-0.002	-0.002	17.270	-0.049	-0.049	0.000	0.000	0.000	0.000
41	D	51	SER	0	0.028	0.013	20.801	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	52	ARG	1	0.737	0.833	24.373	-0.202	-0.202	0.000	0.000	0.000	0.000
43	D	53	ILE	0	-0.001	0.014	27.816	-0.010	-0.010	0.000	0.000	0.000	0.000
44	D	54	THR	0	0.020	0.002	30.626	-0.013	-0.013	0.000	0.000	0.000	0.000
45	D	55	ILE	0	-0.003	0.011	34.271	-0.002	-0.002	0.000	0.000	0.000	0.000
46	D	56	GLN	0	0.000	-0.009	37.184	-0.007	-0.007	0.000	0.000	0.000	0.000
47	D	57	ARG	1	0.918	0.947	40.696	-0.093	-0.093	0.000	0.000	0.000	0.000
48	D	58	ASN	0	0.003	0.006	43.662	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	59	GLY	0	0.061	0.041	40.585	0.000	0.000	0.000	0.000	0.000	0.000
50	D	60	LEU	0	-0.030	-0.034	39.247	0.002	0.002	0.000	0.000	0.000	0.000
51	D	61	HIS	0	-0.052	-0.016	30.138	-0.005	-0.005	0.000	0.000	0.000	0.000
52	D	62	LEU	0	0.032	0.003	35.140	0.002	0.002	0.000	0.000	0.000	0.000
53	D	63	PRO	0	-0.015	-0.003	33.811	0.015	0.015	0.000	0.000	0.000	0.000
54	D	64	SER	0	0.014	0.004	29.366	0.009	0.009	0.000	0.000	0.000	0.000
55	D	65	TYR	0	0.045	0.036	26.583	-0.010	-0.010	0.000	0.000	0.000	0.000
56	D	66	SER	0	-0.028	-0.027	22.431	0.024	0.024	0.000	0.000	0.000	0.000
57	D	67	ASN	0	0.014	-0.010	18.043	-0.089	-0.089	0.000	0.000	0.000	0.000
58	D	68	ALA	0	0.036	0.029	18.340	0.047	0.047	0.000	0.000	0.000	0.000
59	D	69	PRO	0	-0.015	0.008	18.899	-0.079	-0.079	0.000	0.000	0.000	0.000
60	D	70	GLN	0	0.003	0.001	20.600	0.026	0.026	0.000	0.000	0.000	0.000
61	D	71	LEU	0	-0.032	-0.009	22.990	-0.047	-0.047	0.000	0.000	0.000	0.000
62	D	72	ILE	0	0.005	0.001	24.951	0.012	0.012	0.000	0.000	0.000	0.000
63	D	73	TYR	0	0.011	0.030	27.673	-0.030	-0.030	0.000	0.000	0.000	0.000
64	D	74	ILE	0	-0.027	-0.008	29.398	0.001	0.001	0.000	0.000	0.000	0.000
65	D	75	VAL	0	-0.008	-0.019	30.520	-0.011	-0.011	0.000	0.000	0.000	0.000
66	D	76	GLN	0	-0.020	-0.013	33.123	-0.016	-0.016	0.000	0.000	0.000	0.000
67	D	77	GLY	0	0.028	0.021	36.763	0.008	0.008	0.000	0.000	0.000	0.000
68	D	78	ARG	1	0.793	0.850	39.454	-0.109	-0.109	0.000	0.000	0.000	0.000
69	D	79	GLY	0	0.060	0.032	39.366	0.001	0.001	0.000	0.000	0.000	0.000
70	D	80	VAL	0	-0.036	-0.011	40.046	-0.004	-0.004	0.000	0.000	0.000	0.000
71	D	81	LEU	0	0.006	0.005	32.463	0.005	0.005	0.000	0.000	0.000	0.000
72	D	82	GLY	0	0.039	0.017	36.822	-0.008	-0.008	0.000	0.000	0.000	0.000
73	D	83	ALA	0	-0.026	-0.021	33.507	0.009	0.009	0.000	0.000	0.000	0.000
74	D	84	VAL	0	-0.033	-0.004	34.218	-0.014	-0.014	0.000	0.000	0.000	0.000
75	D	85	PHE	0	-0.017	-0.022	32.565	0.018	0.018	0.000	0.000	0.000	0.000
76	D	86	SER	0	0.017	0.002	34.355	-0.009	-0.009	0.000	0.000	0.000	0.000
77	D	87	GLY	0	0.026	0.009	36.347	0.003	0.003	0.000	0.000	0.000	0.000
78	D	88	CYS	0	-0.009	0.002	36.747	0.006	0.006	0.000	0.000	0.000	0.000
79	D	89	PRO	0	0.074	0.033	40.412	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	90	GLU	-1	-0.892	-0.935	42.389	0.157	0.157	0.000	0.000	0.000	0.000
81	D	91	THR	0	-0.069	-0.048	43.490	-0.006	-0.006	0.000	0.000	0.000	0.000
82	D	92	PHE	0	-0.050	-0.014	44.900	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	93	GLU	-1	-0.798	-0.889	47.560	0.106	0.106	0.000	0.000	0.000	0.000
84	D	94	GLU	-1	-0.838	-0.906	50.709	0.089	0.089	0.000	0.000	0.000	0.000
85	D	95	SER	0	-0.023	-0.006	54.075	-0.001	-0.001	0.000	0.000	0.000	0.000
86	D	96	GLN	0	-0.045	-0.024	56.853	-0.004	-0.004	0.000	0.000	0.000	0.000
87	D	167	LEU	0	-0.022	-0.008	54.435	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	168	ASP	-1	-0.894	-0.970	48.462	0.124	0.124	0.000	0.000	0.000	0.000
89	D	169	ARG	1	0.809	0.867	48.281	-0.110	-0.110	0.000	0.000	0.000	0.000
90	D	170	HIS	0	-0.031	-0.012	43.228	0.001	0.001	0.000	0.000	0.000	0.000
91	D	171	GLN	0	0.030	0.008	38.621	0.006	0.006	0.000	0.000	0.000	0.000
92	D	172	LYS	1	0.869	0.941	40.299	-0.154	-0.154	0.000	0.000	0.000	0.000
93	D	173	THR	0	0.032	0.036	39.879	0.014	0.014	0.000	0.000	0.000	0.000
94	D	174	ARG	1	0.849	0.918	36.342	-0.198	-0.198	0.000	0.000	0.000	0.000
95	D	175	ARG	1	0.975	1.001	38.985	-0.115	-0.115	0.000	0.000	0.000	0.000
96	D	176	ILE	0	-0.045	-0.020	35.407	0.003	0.003	0.000	0.000	0.000	0.000
97	D	177	ARG	1	0.862	0.926	37.374	-0.143	-0.143	0.000	0.000	0.000	0.000
98	D	178	GLU	-1	-0.812	-0.901	36.251	0.133	0.133	0.000	0.000	0.000	0.000
99	D	179	GLY	0	-0.014	-0.017	34.471	-0.010	-0.010	0.000	0.000	0.000	0.000
100	D	180	ASP	-1	-0.768	-0.861	33.961	0.172	0.172	0.000	0.000	0.000	0.000
101	D	181	VAL	0	0.010	0.003	27.593	0.007	0.007	0.000	0.000	0.000	0.000
102	D	182	VAL	0	-0.025	-0.018	30.364	-0.010	-0.010	0.000	0.000	0.000	0.000
103	D	183	ALA	0	0.028	0.005	27.232	0.024	0.024	0.000	0.000	0.000	0.000
104	D	184	ILE	0	-0.020	-0.008	26.583	-0.025	-0.025	0.000	0.000	0.000	0.000
105	D	185	PRO	0	0.019	-0.002	24.813	0.041	0.041	0.000	0.000	0.000	0.000
106	D	186	ALA	0	0.058	0.041	21.941	-0.012	-0.012	0.000	0.000	0.000	0.000
107	D	187	GLY	0	-0.029	-0.017	24.060	-0.029	-0.029	0.000	0.000	0.000	0.000
108	D	188	VAL	0	-0.045	-0.021	26.900	-0.031	-0.031	0.000	0.000	0.000	0.000
109	D	189	ALA	0	0.008	0.007	29.034	0.015	0.015	0.000	0.000	0.000	0.000
110	D	190	TYR	0	-0.030	-0.041	27.332	-0.021	-0.021	0.000	0.000	0.000	0.000
111	D	191	TRP	0	0.047	0.044	32.969	0.006	0.006	0.000	0.000	0.000	0.000
112	D	192	SER	0	-0.030	-0.026	34.428	-0.003	-0.003	0.000	0.000	0.000	0.000
113	D	193	TYR	0	0.052	0.009	36.773	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	194	ASN	0	-0.051	-0.029	39.661	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	195	ASP	-1	-0.923	-0.971	41.069	0.114	0.114	0.000	0.000	0.000	0.000
116	D	196	GLY	0	-0.028	-0.002	43.301	-0.006	-0.006	0.000	0.000	0.000	0.000
117	D	197	ASP	-1	-0.824	-0.878	44.564	0.100	0.100	0.000	0.000	0.000	0.000
118	D	198	GLN	0	-0.007	-0.006	41.131	-0.005	-0.005	0.000	0.000	0.000	0.000
119	D	199	GLU	-1	-0.861	-0.928	38.640	0.135	0.135	0.000	0.000	0.000	0.000
120	D	200	LEU	0	-0.065	-0.010	35.911	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	201	VAL	0	0.013	0.007	32.223	0.008	0.008	0.000	0.000	0.000	0.000
122	D	202	ALA	0	0.001	-0.011	30.688	-0.004	-0.004	0.000	0.000	0.000	0.000
123	D	203	VAL	0	-0.009	0.012	25.612	0.008	0.008	0.000	0.000	0.000	0.000
124	D	204	ASN	0	-0.064	-0.028	25.231	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	205	LEU	0	0.015	0.005	19.880	0.018	0.018	0.000	0.000	0.000	0.000
126	D	206	PHE	0	0.017	-0.005	19.062	-0.022	-0.022	0.000	0.000	0.000	0.000
127	D	207	HIS	0	0.027	0.008	14.639	0.196	0.196	0.000	0.000	0.000	0.000
128	D	208	VAL	0	0.010	-0.003	12.719	-0.021	-0.021	0.000	0.000	0.000	0.000
129	D	209	SER	0	0.024	0.025	10.805	0.058	0.058	0.000	0.000	0.000	0.000
130	D	210	SER	0	-0.047	-0.008	12.594	-0.047	-0.047	0.000	0.000	0.000	0.000
131	D	211	ASP	-1	-0.850	-0.938	15.886	0.888	0.888	0.000	0.000	0.000	0.000
132	D	212	HIS	0	-0.101	-0.059	17.018	-0.064	-0.064	0.000	0.000	0.000	0.000
133	D	213	ASN	0	-0.057	-0.038	14.943	-0.203	-0.203	0.000	0.000	0.000	0.000
134	D	214	GLN	0	-0.053	-0.027	16.326	0.042	0.042	0.000	0.000	0.000	0.000
135	D	215	LEU	0	-0.063	-0.015	17.612	-0.068	-0.068	0.000	0.000	0.000	0.000
136	D	216	ASP	-1	-0.757	-0.869	13.988	0.890	0.890	0.000	0.000	0.000	0.000
137	D	217	GLN	0	0.033	0.027	8.448	-0.384	-0.384	0.000	0.000	0.000	0.000
138	D	218	ASN	0	-0.044	-0.023	12.610	-0.036	-0.036	0.000	0.000	0.000	0.000
139	D	219	PRO	0	-0.003	0.016	15.869	-0.050	-0.050	0.000	0.000	0.000	0.000
140	D	220	ARG	1	0.838	0.894	18.134	-0.749	-0.749	0.000	0.000	0.000	0.000
141	D	221	LYS	1	0.869	0.949	21.850	-0.337	-0.337	0.000	0.000	0.000	0.000
142	D	222	PHE	0	-0.015	0.007	23.443	-0.019	-0.019	0.000	0.000	0.000	0.000
143	D	223	TYR	0	0.015	-0.031	28.076	-0.015	-0.015	0.000	0.000	0.000	0.000
144	D	224	LEU	0	-0.006	-0.014	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
145	D	225	ALA	0	0.011	0.000	34.886	-0.014	-0.014	0.000	0.000	0.000	0.000
146	D	226	GLY	0	0.037	0.021	36.056	0.009	0.009	0.000	0.000	0.000	0.000
147	D	227	ASN	0	-0.017	-0.005	35.692	0.019	0.019	0.000	0.000	0.000	0.000
148	D	228	PRO	0	-0.045	-0.003	31.257	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	229	GLU	-1	-0.839	-0.928	30.012	0.219	0.219	0.000	0.000	0.000	0.000
150	D	230	ASN	0	-0.066	-0.048	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
151	D	231	GLU	-1	-0.755	-0.845	25.278	0.340	0.340	0.000	0.000	0.000	0.000
152	D	232	PHE	0	0.001	0.008	20.268	0.012	0.012	0.000	0.000	0.000	0.000
153	D	233	ASN	0	0.016	0.016	21.359	0.033	0.033	0.000	0.000	0.000	0.000
154	D	234	GLN	0	0.052	0.005	22.482	-0.057	-0.057	0.000	0.000	0.000	0.000
155	D	235	GLN	0	-0.027	-0.023	23.906	-0.004	-0.004	0.000	0.000	0.000	0.000
156	D	236	GLY	0	0.054	0.046	24.552	-0.028	-0.028	0.000	0.000	0.000	0.000
157	D	237	GLN	0	-0.087	-0.035	18.694	0.053	0.053	0.000	0.000	0.000	0.000
158	D	268	GLY	0	0.058	0.032	31.051	0.006	0.006	0.000	0.000	0.000	0.000
159	D	269	ASN	0	-0.030	-0.029	31.935	-0.020	-0.020	0.000	0.000	0.000	0.000
160	D	270	ASN	0	-0.080	-0.040	32.156	0.022	0.022	0.000	0.000	0.000	0.000
161	D	271	VAL	0	0.026	0.001	30.487	-0.005	-0.005	0.000	0.000	0.000	0.000
162	D	272	PHE	0	-0.002	-0.004	33.144	-0.005	-0.005	0.000	0.000	0.000	0.000
163	D	273	SER	0	-0.069	-0.046	34.735	-0.009	-0.009	0.000	0.000	0.000	0.000
164	D	274	GLY	0	0.014	0.023	34.276	-0.005	-0.005	0.000	0.000	0.000	0.000
165	D	275	PHE	0	-0.047	-0.016	35.118	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	276	ASN	0	0.016	0.007	38.202	-0.008	-0.008	0.000	0.000	0.000	0.000
167	D	277	THR	0	0.014	-0.022	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
168	D	278	GLN	0	-0.026	-0.013	43.881	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	279	LEU	0	0.008	0.005	41.099	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	280	LEU	0	-0.006	0.001	40.185	0.001	0.001	0.000	0.000	0.000	0.000
171	D	281	ALA	0	0.007	-0.002	43.168	0.000	0.000	0.000	0.000	0.000	0.000
172	D	282	GLN	0	-0.016	-0.006	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	283	ALA	0	-0.043	-0.021	43.190	-0.002	-0.002	0.000	0.000	0.000	0.000
174	D	284	LEU	0	-0.041	-0.023	42.357	0.001	0.001	0.000	0.000	0.000	0.000
175	D	285	ASN	0	-0.065	-0.020	45.942	-0.005	-0.005	0.000	0.000	0.000	0.000
176	D	286	VAL	0	-0.002	0.012	47.500	-0.004	-0.004	0.000	0.000	0.000	0.000
177	D	287	ASN	0	0.021	0.008	50.003	0.001	0.001	0.000	0.000	0.000	0.000
178	D	288	GLU	-1	-0.725	-0.870	48.313	0.110	0.110	0.000	0.000	0.000	0.000
179	D	289	GLU	-1	-0.924	-0.949	47.819	0.108	0.108	0.000	0.000	0.000	0.000
180	D	290	THR	0	0.007	-0.018	47.698	0.003	0.003	0.000	0.000	0.000	0.000
181	D	291	ALA	0	0.036	0.026	44.367	0.006	0.006	0.000	0.000	0.000	0.000
182	D	292	ARG	1	0.813	0.895	43.378	-0.101	-0.101	0.000	0.000	0.000	0.000
183	D	293	ASN	0	-0.030	-0.010	43.713	0.006	0.006	0.000	0.000	0.000	0.000
184	D	294	LEU	0	0.017	0.016	41.021	0.006	0.006	0.000	0.000	0.000	0.000
185	D	295	GLN	0	-0.026	-0.012	39.137	0.011	0.011	0.000	0.000	0.000	0.000
186	D	296	GLY	0	0.023	0.021	38.853	0.007	0.007	0.000	0.000	0.000	0.000
187	D	297	GLN	0	0.015	0.008	38.873	-0.005	-0.005	0.000	0.000	0.000	0.000
188	D	298	ASN	0	-0.051	-0.020	40.551	0.001	0.001	0.000	0.000	0.000	0.000
189	D	299	ASP	-1	-0.846	-0.907	39.589	0.153	0.153	0.000	0.000	0.000	0.000
190	D	300	ASN	0	-0.027	-0.035	39.756	0.005	0.005	0.000	0.000	0.000	0.000
191	D	301	ARG	1	0.808	0.899	39.524	-0.149	-0.149	0.000	0.000	0.000	0.000
192	D	302	ASN	0	0.026	0.024	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	303	GLN	0	-0.006	-0.033	29.771	-0.026	-0.026	0.000	0.000	0.000	0.000
194	D	304	ILE	0	-0.056	-0.021	33.202	0.003	0.003	0.000	0.000	0.000	0.000
195	D	305	ILE	0	0.010	0.016	36.801	-0.009	-0.009	0.000	0.000	0.000	0.000
196	D	306	GLN	0	0.015	-0.006	40.456	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	307	VAL	0	0.012	0.012	43.795	0.000	0.000	0.000	0.000	0.000	0.000
198	D	308	ARG	1	0.924	0.969	46.160	-0.094	-0.094	0.000	0.000	0.000	0.000
199	D	309	GLY	0	-0.023	-0.023	49.517	-0.005	-0.005	0.000	0.000	0.000	0.000
200	D	310	ASN	0	-0.015	-0.018	48.829	0.002	0.002	0.000	0.000	0.000	0.000
201	D	311	LEU	0	-0.019	0.000	43.325	0.000	0.000	0.000	0.000	0.000	0.000
202	D	312	ASP	-1	-0.933	-0.975	47.493	0.096	0.096	0.000	0.000	0.000	0.000
203	D	313	PHE	0	-0.006	-0.002	44.842	0.006	0.006	0.000	0.000	0.000	0.000
204	D	314	VAL	0	0.021	0.037	48.255	-0.004	-0.004	0.000	0.000	0.000	0.000
205	D	315	GLN	0	-0.062	-0.035	45.708	0.001	0.001	0.000	0.000	0.000	0.000
206	D	316	PRO	0	0.012	-0.002	46.320	-0.004	-0.004	0.000	0.000	0.000	0.000
207	D	317	PRO	0	-0.038	-0.011	48.842	-0.003	-0.003	0.000	0.000	0.000	0.000
208	D	318	ARG	1	0.939	0.972	51.232	-0.078	-0.078	0.000	0.000	0.000	0.000
209	D	349	LEU	0	0.026	0.026	46.034	-0.003	-0.003	0.000	0.000	0.000	0.000
210	D	350	GLU	-1	-0.935	-0.999	41.127	0.142	0.142	0.000	0.000	0.000	0.000
211	D	351	GLU	-1	-0.913	-0.953	42.063	0.119	0.119	0.000	0.000	0.000	0.000
212	D	352	THR	0	-0.029	-0.011	39.897	0.004	0.004	0.000	0.000	0.000	0.000
213	D	353	PHE	0	0.004	-0.007	35.952	0.007	0.007	0.000	0.000	0.000	0.000
214	D	355	SER	0	-0.021	-0.017	38.537	0.002	0.002	0.000	0.000	0.000	0.000
215	D	356	LEU	0	-0.031	0.015	32.642	-0.004	-0.004	0.000	0.000	0.000	0.000
216	D	357	ARG	1	0.860	0.902	35.047	-0.168	-0.168	0.000	0.000	0.000	0.000
217	D	358	LEU	0	0.050	0.019	31.768	0.008	0.008	0.000	0.000	0.000	0.000
218	D	359	LYS	1	0.790	0.877	31.892	-0.155	-0.155	0.000	0.000	0.000	0.000
219	D	360	GLU	-1	-0.749	-0.826	32.239	0.153	0.153	0.000	0.000	0.000	0.000
220	D	361	ASN	0	-0.093	-0.063	33.510	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	362	ILE	0	0.060	0.035	29.508	-0.010	-0.010	0.000	0.000	0.000	0.000
222	D	363	GLY	0	0.050	0.039	34.153	-0.003	-0.003	0.000	0.000	0.000	0.000
223	D	364	ASN	0	-0.087	-0.056	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	365	PRO	0	-0.006	-0.028	38.500	0.002	0.002	0.000	0.000	0.000	0.000
225	D	366	GLU	-1	-0.852	-0.913	39.697	0.093	0.093	0.000	0.000	0.000	0.000
226	D	367	ARG	1	0.787	0.879	36.585	-0.140	-0.140	0.000	0.000	0.000	0.000
227	D	368	ALA	0	-0.009	0.024	35.372	0.011	0.011	0.000	0.000	0.000	0.000
228	D	369	ASP	-1	-0.813	-0.893	32.788	0.132	0.132	0.000	0.000	0.000	0.000
229	D	370	ILE	0	0.000	0.004	30.904	-0.011	-0.011	0.000	0.000	0.000	0.000
230	D	371	PHE	0	0.005	-0.018	35.011	0.003	0.003	0.000	0.000	0.000	0.000
231	D	372	SER	0	0.019	0.016	37.620	-0.008	-0.008	0.000	0.000	0.000	0.000
232	D	373	PRO	0	0.021	-0.003	39.368	0.000	0.000	0.000	0.000	0.000	0.000
233	D	374	ARG	1	0.881	0.937	41.070	-0.027	-0.027	0.000	0.000	0.000	0.000
234	D	375	ALA	0	0.011	0.014	35.802	-0.006	-0.006	0.000	0.000	0.000	0.000
235	D	376	GLY	0	0.058	0.020	35.113	0.001	0.001	0.000	0.000	0.000	0.000
236	D	377	ARG	1	0.831	0.930	35.062	-0.112	-0.112	0.000	0.000	0.000	0.000
237	D	378	ILE	0	0.005	0.004	28.921	0.002	0.002	0.000	0.000	0.000	0.000
238	D	379	SER	0	-0.003	-0.012	31.624	-0.010	-0.010	0.000	0.000	0.000	0.000
239	D	380	THR	0	-0.033	-0.025	27.536	0.014	0.014	0.000	0.000	0.000	0.000
240	D	381	LEU	0	-0.039	-0.015	27.554	-0.010	-0.010	0.000	0.000	0.000	0.000
241	D	382	ASN	0	0.085	0.028	26.329	0.024	0.024	0.000	0.000	0.000	0.000
242	D	383	SER	0	-0.010	-0.033	26.635	-0.008	-0.008	0.000	0.000	0.000	0.000
243	D	384	HIS	0	-0.049	-0.014	28.819	-0.021	-0.021	0.000	0.000	0.000	0.000
244	D	385	ASN	0	-0.029	0.001	30.861	-0.004	-0.004	0.000	0.000	0.000	0.000
245	D	386	LEU	0	-0.005	-0.010	29.445	-0.010	-0.010	0.000	0.000	0.000	0.000
246	D	387	PRO	0	0.023	-0.001	29.856	0.020	0.020	0.000	0.000	0.000	0.000
247	D	388	ILE	0	-0.007	-0.001	27.530	0.010	0.010	0.000	0.000	0.000	0.000
248	D	389	LEU	0	0.003	0.009	25.217	0.023	0.023	0.000	0.000	0.000	0.000
249	D	390	ARG	1	0.961	0.983	24.565	-0.200	-0.200	0.000	0.000	0.000	0.000
250	D	391	PHE	0	-0.046	-0.014	25.018	0.016	0.016	0.000	0.000	0.000	0.000
251	D	392	LEU	0	0.010	0.006	22.493	0.025	0.025	0.000	0.000	0.000	0.000
252	D	393	ARG	1	0.861	0.923	18.816	-0.387	-0.387	0.000	0.000	0.000	0.000
253	D	394	LEU	0	-0.023	0.004	18.803	0.073	0.073	0.000	0.000	0.000	0.000
254	D	395	SER	0	-0.012	-0.018	21.174	-0.065	-0.065	0.000	0.000	0.000	0.000
255	D	396	ALA	0	-0.015	-0.014	22.528	0.031	0.031	0.000	0.000	0.000	0.000
256	D	397	GLU	-1	-0.782	-0.839	24.938	0.148	0.148	0.000	0.000	0.000	0.000
257	D	398	ARG	1	0.785	0.874	27.108	-0.132	-0.132	0.000	0.000	0.000	0.000
258	D	399	GLY	0	0.047	0.035	29.782	-0.012	-0.012	0.000	0.000	0.000	0.000
259	D	400	PHE	0	-0.048	-0.035	31.017	0.001	0.001	0.000	0.000	0.000	0.000
260	D	401	PHE	0	0.010	0.021	29.772	-0.009	-0.009	0.000	0.000	0.000	0.000
261	D	402	TYR	0	-0.077	-0.033	34.279	0.001	0.001	0.000	0.000	0.000	0.000
262	D	403	ARG	1	0.957	0.956	36.614	-0.043	-0.043	0.000	0.000	0.000	0.000
263	D	404	ASN	0	-0.032	0.002	35.247	-0.004	-0.004	0.000	0.000	0.000	0.000
264	D	405	GLY	0	0.033	0.033	35.236	-0.006	-0.006	0.000	0.000	0.000	0.000
265	D	406	ILE	0	-0.015	-0.020	30.134	0.001	0.001	0.000	0.000	0.000	0.000
266	D	407	TYR	0	-0.017	-0.041	25.957	-0.006	-0.006	0.000	0.000	0.000	0.000
267	D	408	SER	0	-0.056	-0.021	27.861	-0.010	-0.010	0.000	0.000	0.000	0.000
268	D	409	PRO	0	0.036	0.033	25.155	0.012	0.012	0.000	0.000	0.000	0.000
269	D	410	HIS	0	-0.057	-0.039	21.693	0.016	0.016	0.000	0.000	0.000	0.000
270	D	411	TRP	0	0.062	0.047	17.708	-0.033	-0.033	0.000	0.000	0.000	0.000
271	D	412	ASN	0	0.022	0.003	16.877	0.021	0.021	0.000	0.000	0.000	0.000
272	D	413	VAL	0	-0.027	-0.007	16.671	-0.007	-0.007	0.000	0.000	0.000	0.000
273	D	414	ASN	0	-0.006	-0.008	16.305	-0.033	-0.033	0.000	0.000	0.000	0.000
274	D	415	ALA	0	0.019	0.010	15.472	0.087	0.087	0.000	0.000	0.000	0.000
275	D	416	HIS	0	0.068	0.047	9.382	-0.505	-0.505	0.000	0.000	0.000	0.000
276	D	417	SER	0	-0.018	-0.028	14.771	-0.027	-0.027	0.000	0.000	0.000	0.000
277	D	418	VAL	0	0.018	0.025	16.303	-0.051	-0.051	0.000	0.000	0.000	0.000
278	D	419	VAL	0	-0.031	-0.023	18.729	-0.026	-0.026	0.000	0.000	0.000	0.000
279	D	420	TYR	0	0.061	0.034	22.249	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	421	VAL	0	-0.006	0.000	24.973	-0.012	-0.012	0.000	0.000	0.000	0.000
281	D	422	ILE	0	-0.013	-0.009	28.167	0.001	0.001	0.000	0.000	0.000	0.000
282	D	423	ARG	1	0.855	0.896	31.247	-0.089	-0.089	0.000	0.000	0.000	0.000
283	D	424	GLY	0	-0.039	0.003	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
284	D	425	ASN	0	-0.018	-0.031	31.410	0.009	0.009	0.000	0.000	0.000	0.000
285	D	426	ALA	0	0.048	0.016	28.409	0.000	0.000	0.000	0.000	0.000	0.000
286	D	427	ARG	1	0.824	0.917	25.559	0.091	0.091	0.000	0.000	0.000	0.000
287	D	428	VAL	0	-0.009	-0.014	21.701	0.007	0.007	0.000	0.000	0.000	0.000
288	D	429	GLN	0	-0.066	-0.047	21.435	-0.002	-0.002	0.000	0.000	0.000	0.000
289	D	430	VAL	0	-0.015	-0.021	15.698	0.033	0.033	0.000	0.000	0.000	0.000
290	D	431	VAL	0	-0.029	-0.008	16.202	-0.032	-0.032	0.000	0.000	0.000	0.000
291	D	432	ASN	0	0.064	0.038	10.827	0.067	0.067	0.000	0.000	0.000	0.000
292	D	433	GLU	-1	-0.851	-0.937	8.153	-1.563	-1.563	0.000	0.000	0.000	0.000
293	D	434	ASN	0	-0.071	-0.034	10.126	0.089	0.089	0.000	0.000	0.000	0.000
294	D	435	GLY	0	-0.037	-0.011	14.132	0.066	0.066	0.000	0.000	0.000	0.000
295	D	436	ASP	-1	-0.904	-0.951	14.033	-0.571	-0.571	0.000	0.000	0.000	0.000
296	D	437	ALA	0	-0.021	-0.019	15.417	-0.010	-0.010	0.000	0.000	0.000	0.000
297	D	438	ILE	0	-0.014	-0.003	11.062	0.040	0.040	0.000	0.000	0.000	0.000
298	D	439	LEU	0	-0.025	-0.003	15.087	0.050	0.050	0.000	0.000	0.000	0.000
299	D	440	ASP	-1	-0.760	-0.854	18.218	-0.119	-0.119	0.000	0.000	0.000	0.000
300	D	441	GLN	0	0.025	0.013	21.875	-0.003	-0.003	0.000	0.000	0.000	0.000
301	D	442	GLU	-1	-0.850	-0.909	24.471	0.026	0.026	0.000	0.000	0.000	0.000
302	D	443	VAL	0	-0.025	0.014	23.544	0.004	0.004	0.000	0.000	0.000	0.000
303	D	444	GLN	0	-0.060	-0.061	26.632	0.002	0.002	0.000	0.000	0.000	0.000
304	D	445	GLN	0	-0.035	-0.032	28.687	0.009	0.009	0.000	0.000	0.000	0.000
305	D	446	GLY	0	-0.008	0.011	29.343	-0.007	-0.007	0.000	0.000	0.000	0.000
306	D	447	GLN	0	0.056	0.027	24.734	0.017	0.017	0.000	0.000	0.000	0.000
307	D	448	LEU	0	-0.026	-0.004	18.984	0.001	0.001	0.000	0.000	0.000	0.000
308	D	449	PHE	0	0.024	-0.007	19.114	-0.019	-0.019	0.000	0.000	0.000	0.000
309	D	450	ILE	0	0.021	0.014	14.092	0.055	0.055	0.000	0.000	0.000	0.000
310	D	451	VAL	0	-0.027	-0.005	16.306	-0.092	-0.092	0.000	0.000	0.000	0.000
311	D	452	PRO	0	0.046	0.013	10.818	0.106	0.106	0.000	0.000	0.000	0.000
312	D	453	GLN	0	0.021	0.004	10.825	-0.182	-0.182	0.000	0.000	0.000	0.000
313	D	454	ASN	0	-0.096	-0.068	12.147	-0.149	-0.149	0.000	0.000	0.000	0.000
314	D	455	HIS	0	0.006	0.028	9.937	-0.158	-0.158	0.000	0.000	0.000	0.000
315	D	456	GLY	0	-0.012	0.005	15.052	0.079	0.079	0.000	0.000	0.000	0.000
316	D	457	VAL	0	-0.007	-0.012	18.343	-0.015	-0.015	0.000	0.000	0.000	0.000
317	D	458	ILE	0	-0.009	-0.003	20.925	0.011	0.011	0.000	0.000	0.000	0.000
318	D	459	GLN	0	0.027	0.005	23.666	0.007	0.007	0.000	0.000	0.000	0.000
319	D	460	GLN	0	-0.024	-0.006	26.784	-0.002	-0.002	0.000	0.000	0.000	0.000
320	D	461	ALA	0	-0.008	0.014	30.409	0.001	0.001	0.000	0.000	0.000	0.000
321	D	462	GLY	0	0.082	0.033	32.591	-0.011	-0.011	0.000	0.000	0.000	0.000
322	D	463	ASN	0	-0.014	-0.030	34.874	0.002	0.002	0.000	0.000	0.000	0.000
323	D	464	GLN	0	-0.014	-0.013	37.007	-0.002	-0.002	0.000	0.000	0.000	0.000
324	D	465	GLY	0	-0.031	0.003	36.153	0.006	0.006	0.000	0.000	0.000	0.000
325	D	466	PHE	0	0.003	-0.006	26.648	-0.003	-0.003	0.000	0.000	0.000	0.000
326	D	467	GLU	-1	-0.788	-0.862	32.104	0.109	0.109	0.000	0.000	0.000	0.000
327	D	468	TYR	0	-0.026	-0.031	26.228	-0.008	-0.008	0.000	0.000	0.000	0.000
328	D	469	PHE	0	0.038	0.012	24.391	-0.009	-0.009	0.000	0.000	0.000	0.000
329	D	470	ALA	0	0.008	-0.002	22.728	0.002	0.002	0.000	0.000	0.000	0.000
330	D	471	PHE	0	-0.016	-0.006	17.716	-0.019	-0.019	0.000	0.000	0.000	0.000
331	D	472	LYS	1	0.909	0.940	18.746	-0.198	-0.198	0.000	0.000	0.000	0.000
332	D	473	THR	0	0.029	0.023	14.270	-0.054	-0.054	0.000	0.000	0.000	0.000
333	D	474	GLU	-1	-0.773	-0.886	16.259	0.536	0.536	0.000	0.000	0.000	0.000
334	D	475	GLU	-1	-0.845	-0.875	18.803	0.266	0.266	0.000	0.000	0.000	0.000
335	D	476	ASN	0	-0.022	-0.035	22.396	-0.045	-0.045	0.000	0.000	0.000	0.000
336	D	477	ALA	0	-0.012	0.017	20.368	-0.019	-0.019	0.000	0.000	0.000	0.000
337	D	478	PHE	0	-0.023	-0.011	21.202	-0.037	-0.037	0.000	0.000	0.000	0.000
338	D	479	ILE	0	-0.001	-0.005	20.918	0.012	0.012	0.000	0.000	0.000	0.000
339	D	480	ASN	0	-0.020	0.001	22.097	-0.004	-0.004	0.000	0.000	0.000	0.000
340	D	481	THR	0	0.016	-0.007	23.193	-0.015	-0.015	0.000	0.000	0.000	0.000
341	D	482	LEU	0	0.010	-0.006	22.979	-0.004	-0.004	0.000	0.000	0.000	0.000
342	D	483	ALA	0	0.030	0.009	27.078	-0.011	-0.011	0.000	0.000	0.000	0.000
343	D	484	GLY	0	0.055	0.032	30.340	0.010	0.010	0.000	0.000	0.000	0.000
344	D	485	ARG	1	0.832	0.924	33.004	-0.026	-0.026	0.000	0.000	0.000	0.000
345	D	486	THR	0	0.016	-0.007	31.003	-0.002	-0.002	0.000	0.000	0.000	0.000
346	D	487	SER	0	-0.017	-0.010	28.997	0.002	0.002	0.000	0.000	0.000	0.000
347	D	488	PHE	0	0.086	0.018	25.297	-0.001	-0.001	0.000	0.000	0.000	0.000
348	D	489	LEU	0	0.009	0.001	27.884	-0.004	-0.004	0.000	0.000	0.000	0.000
349	D	490	ARG	1	0.897	0.945	30.440	0.007	0.007	0.000	0.000	0.000	0.000
350	D	491	ALA	0	-0.015	0.004	30.177	0.003	0.003	0.000	0.000	0.000	0.000
351	D	492	LEU	0	0.006	0.026	28.008	-0.002	-0.002	0.000	0.000	0.000	0.000
352	D	493	PRO	0	0.017	0.008	31.999	0.005	0.005	0.000	0.000	0.000	0.000
353	D	494	ASP	-1	-0.789	-0.913	34.789	-0.052	-0.052	0.000	0.000	0.000	0.000
354	D	495	GLU	-1	-0.807	-0.881	36.484	-0.073	-0.073	0.000	0.000	0.000	0.000
355	D	496	VAL	0	-0.006	-0.002	31.066	-0.007	-0.007	0.000	0.000	0.000	0.000
356	D	497	LEU	0	-0.022	0.006	30.970	-0.010	-0.010	0.000	0.000	0.000	0.000
357	D	498	ALA	0	-0.006	-0.009	32.710	-0.007	-0.007	0.000	0.000	0.000	0.000
358	D	499	ASN	0	0.005	-0.006	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
359	D	500	ALA	0	-0.026	0.001	28.500	-0.008	-0.008	0.000	0.000	0.000	0.000
360	D	501	TYR	0	-0.014	-0.017	26.670	-0.015	-0.015	0.000	0.000	0.000	0.000
361	D	502	GLN	0	-0.026	0.003	31.039	0.001	0.001	0.000	0.000	0.000	0.000
362	D	503	ILE	0	-0.022	0.012	33.818	0.005	0.005	0.000	0.000	0.000	0.000
363	D	504	SER	0	0.002	-0.020	36.509	0.003	0.003	0.000	0.000	0.000	0.000
364	D	505	ARG	1	0.806	0.849	38.034	0.078	0.078	0.000	0.000	0.000	0.000
365	D	506	GLU	-1	-0.843	-0.903	40.608	-0.040	-0.040	0.000	0.000	0.000	0.000
366	D	507	GLN	0	0.089	0.034	37.400	0.002	0.002	0.000	0.000	0.000	0.000
367	D	508	ALA	0	0.011	0.018	35.798	0.000	0.000	0.000	0.000	0.000	0.000
368	D	509	ARG	1	0.850	0.910	36.389	0.044	0.044	0.000	0.000	0.000	0.000
369	D	510	GLN	0	-0.010	-0.007	38.320	0.000	0.000	0.000	0.000	0.000	0.000
370	D	511	LEU	0	-0.001	-0.002	31.841	0.004	0.004	0.000	0.000	0.000	0.000
371	D	512	LYS	1	0.768	0.917	34.017	0.045	0.045	0.000	0.000	0.000	0.000
372	D	513	TYR	0	-0.021	-0.033	35.767	0.009	0.009	0.000	0.000	0.000	0.000
373	D	514	ASN	0	-0.011	0.014	38.158	0.007	0.007	0.000	0.000	0.000	0.000
374	D	515	ARG	1	0.841	0.897	34.770	0.009	0.009	0.000	0.000	0.000	0.000
375	D	516	GLN	0	-0.004	0.014	37.012	-0.003	-0.003	0.000	0.000	0.000	0.000
376	D	517	GLU	-1	-0.789	-0.877	34.782	0.027	0.027	0.000	0.000	0.000	0.000
377	D	518	THR	0	-0.037	-0.032	30.197	-0.009	-0.009	0.000	0.000	0.000	0.000
378	D	519	ILE	0	0.022	0.001	28.073	0.007	0.007	0.000	0.000	0.000	0.000
379	D	520	ALA	0	-0.008	0.007	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
380	D	521	LEU	0	-0.012	0.005	31.569	-0.004	-0.004	0.000	0.000	0.000	0.000
381	D	522	SER	0	0.008	0.003	34.778	0.002	0.002	0.000	0.000	0.000	0.000
382	D	523	SER	0	0.022	0.022	36.920	-0.005	-0.005	0.000	0.000	0.000	0.000

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