FMO DATABASE

FMODB ID: VQRV1

Calculation Name: 1DKG-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DKG

Chain ID: D

ChEMBL ID:

UniProt ID: P0A6Y8

Base Structure: X-ray

Registration Date: 2023-09-21

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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6024507.708172
FMO2-HF: Nuclear repulsion	5879907.365938
FMO2-HF: Total energy	-144600.342234
FMO2-MP2: Total energy	-145024.380388

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:3:LYS)

Summations of interaction energy for fragment #1(D:3:LYS)

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.
-284.988	-275.542	12.61	-8.723	-13.33	-0.092

Interaction energy analysis for fragmet #1(D:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.938 / q_NPA : 0.973

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	5	ILE	0	-0.026	0.001	2.667	-2.692	-0.340	0.275	-0.902	-1.725	0.003
4	D	6	GLY	0	0.022	0.013	4.160	4.101	4.196	0.001	-0.022	-0.073	0.000
5	D	7	ILE	0	-0.037	-0.039	7.546	0.072	0.072	0.000	0.000	0.000	0.000
6	D	8	ASP	-1	-0.810	-0.885	10.518	-16.026	-16.026	0.000	0.000	0.000	0.000
7	D	9	LEU	0	-0.007	-0.010	14.082	-0.003	-0.003	0.000	0.000	0.000	0.000
8	D	10	GLY	0	0.124	0.069	16.480	0.861	0.861	0.000	0.000	0.000	0.000
9	D	11	THR	0	-0.017	-0.009	19.614	-0.011	-0.011	0.000	0.000	0.000	0.000
10	D	12	THR	0	0.026	0.009	22.977	0.252	0.252	0.000	0.000	0.000	0.000
11	D	13	ASN	0	-0.078	-0.038	19.909	0.658	0.658	0.000	0.000	0.000	0.000
12	D	14	SER	0	0.030	0.025	15.566	0.017	0.017	0.000	0.000	0.000	0.000
13	D	15	CYS	0	-0.066	-0.027	13.855	-0.186	-0.186	0.000	0.000	0.000	0.000
14	D	16	VAL	0	0.038	0.013	7.808	-0.134	-0.134	0.000	0.000	0.000	0.000
15	D	17	ALA	0	0.017	0.017	7.900	0.559	0.559	0.000	0.000	0.000	0.000
16	D	18	ILE	0	0.005	0.004	2.510	-3.998	-2.586	0.462	-0.370	-1.504	-0.001
17	D	19	MET	0	0.009	0.042	3.118	4.997	5.924	0.026	-0.373	-0.580	-0.001
18	D	20	ASP	-1	-0.828	-0.892	1.861	-91.539	-91.267	7.012	-3.971	-3.313	-0.058
19	D	21	GLY	0	0.021	0.006	4.040	11.848	11.966	-0.001	-0.026	-0.090	0.000
20	D	22	THR	0	-0.007	-0.015	5.719	-1.725	-1.725	0.000	0.000	0.000	0.000
21	D	23	THR	0	-0.065	-0.028	7.419	4.395	4.395	0.000	0.000	0.000	0.000
22	D	24	PRO	0	0.063	0.018	6.744	-5.365	-5.365	0.000	0.000	0.000	0.000
23	D	25	ARG	1	0.799	0.888	6.502	37.916	37.916	0.000	0.000	0.000	0.000
24	D	26	VAL	0	-0.001	-0.005	7.608	-2.985	-2.985	0.000	0.000	0.000	0.000
25	D	27	LEU	0	-0.045	-0.008	6.059	-0.342	-0.342	0.000	0.000	0.000	0.000
26	D	28	GLU	-1	-0.871	-0.943	10.669	-18.560	-18.560	0.000	0.000	0.000	0.000
27	D	29	ASN	0	-0.048	-0.033	13.075	-0.658	-0.658	0.000	0.000	0.000	0.000
28	D	30	ALA	0	0.031	0.007	14.894	0.184	0.184	0.000	0.000	0.000	0.000
29	D	31	GLU	-1	-0.898	-0.944	16.986	-14.551	-14.551	0.000	0.000	0.000	0.000
30	D	32	GLY	0	0.031	0.030	17.700	0.709	0.709	0.000	0.000	0.000	0.000
31	D	33	ASP	-1	-0.878	-0.926	18.356	-14.447	-14.447	0.000	0.000	0.000	0.000
32	D	34	ARG	1	0.844	0.911	14.010	20.267	20.267	0.000	0.000	0.000	0.000
33	D	35	THR	0	0.008	0.009	15.398	-0.496	-0.496	0.000	0.000	0.000	0.000
34	D	36	THR	0	0.034	0.023	16.423	0.728	0.728	0.000	0.000	0.000	0.000
35	D	37	PRO	0	-0.018	-0.013	18.480	-0.027	-0.027	0.000	0.000	0.000	0.000
36	D	38	SER	0	-0.001	-0.009	20.324	-0.495	-0.495	0.000	0.000	0.000	0.000
37	D	39	ILE	0	-0.041	-0.033	21.484	0.613	0.613	0.000	0.000	0.000	0.000
38	D	40	ILE	0	-0.006	-0.003	21.146	-0.494	-0.494	0.000	0.000	0.000	0.000
39	D	41	ALA	0	-0.034	-0.011	24.530	0.430	0.430	0.000	0.000	0.000	0.000
40	D	42	TYR	0	0.022	0.013	25.083	-0.247	-0.247	0.000	0.000	0.000	0.000
41	D	43	THR	0	0.030	0.021	29.684	0.342	0.342	0.000	0.000	0.000	0.000
42	D	44	GLN	0	0.035	0.020	31.659	0.034	0.034	0.000	0.000	0.000	0.000
43	D	45	ASP	-1	-0.892	-0.949	33.722	-8.433	-8.433	0.000	0.000	0.000	0.000
44	D	46	GLY	0	-0.033	-0.017	31.721	0.030	0.030	0.000	0.000	0.000	0.000
45	D	47	GLU	-1	-0.951	-0.965	27.299	-10.824	-10.824	0.000	0.000	0.000	0.000
46	D	48	THR	0	0.008	-0.006	23.396	0.384	0.384	0.000	0.000	0.000	0.000
47	D	49	LEU	0	-0.016	0.011	23.777	-0.549	-0.549	0.000	0.000	0.000	0.000
48	D	50	VAL	0	0.057	0.008	18.942	0.131	0.131	0.000	0.000	0.000	0.000
49	D	51	GLY	0	0.034	0.019	20.639	-0.487	-0.487	0.000	0.000	0.000	0.000
50	D	52	GLN	0	-0.008	-0.008	21.527	1.344	1.344	0.000	0.000	0.000	0.000
51	D	53	PRO	0	-0.041	-0.023	22.416	0.620	0.620	0.000	0.000	0.000	0.000
52	D	54	ALA	0	0.039	0.025	24.648	0.506	0.506	0.000	0.000	0.000	0.000
53	D	55	LYS	1	0.923	0.961	25.615	11.956	11.956	0.000	0.000	0.000	0.000
54	D	56	ARG	1	0.925	0.966	25.095	11.902	11.902	0.000	0.000	0.000	0.000
55	D	57	GLN	0	0.001	0.002	29.441	0.504	0.504	0.000	0.000	0.000	0.000
56	D	58	ALA	0	0.030	0.018	30.715	0.256	0.256	0.000	0.000	0.000	0.000
57	D	59	VAL	0	0.005	-0.004	32.441	0.191	0.191	0.000	0.000	0.000	0.000
58	D	60	THR	0	-0.035	-0.023	34.775	0.229	0.229	0.000	0.000	0.000	0.000
59	D	61	ASN	0	-0.043	-0.025	32.270	0.424	0.424	0.000	0.000	0.000	0.000
60	D	62	PRO	0	0.043	0.046	33.841	-0.247	-0.247	0.000	0.000	0.000	0.000
61	D	63	GLN	0	-0.002	-0.012	33.863	-0.165	-0.165	0.000	0.000	0.000	0.000
62	D	64	ASN	0	-0.052	-0.026	32.458	-0.014	-0.014	0.000	0.000	0.000	0.000
63	D	65	THR	0	0.000	-0.016	28.898	-0.404	-0.404	0.000	0.000	0.000	0.000
64	D	66	LEU	0	-0.003	0.020	26.835	0.165	0.165	0.000	0.000	0.000	0.000
65	D	67	PHE	0	0.040	0.001	25.861	-0.432	-0.432	0.000	0.000	0.000	0.000
66	D	68	ALA	0	0.056	0.028	25.794	0.254	0.254	0.000	0.000	0.000	0.000
67	D	69	ILE	0	0.029	0.019	23.993	0.138	0.138	0.000	0.000	0.000	0.000
68	D	70	LYS	1	0.773	0.878	18.711	14.823	14.823	0.000	0.000	0.000	0.000
69	D	71	ARG	1	0.844	0.918	24.001	9.896	9.896	0.000	0.000	0.000	0.000
70	D	72	LEU	0	-0.026	-0.023	26.981	0.357	0.357	0.000	0.000	0.000	0.000
71	D	73	ILE	0	-0.066	-0.029	21.541	0.185	0.185	0.000	0.000	0.000	0.000
72	D	74	GLY	0	0.083	0.030	25.128	-0.077	-0.077	0.000	0.000	0.000	0.000
73	D	75	ARG	1	0.798	0.895	26.771	9.849	9.849	0.000	0.000	0.000	0.000
74	D	76	ARG	1	0.859	0.912	30.346	8.377	8.377	0.000	0.000	0.000	0.000
75	D	77	PHE	0	-0.017	-0.013	33.672	0.058	0.058	0.000	0.000	0.000	0.000
76	D	78	GLN	0	-0.062	-0.015	36.154	0.081	0.081	0.000	0.000	0.000	0.000
77	D	79	ASP	-1	-0.766	-0.898	33.239	-9.106	-9.106	0.000	0.000	0.000	0.000
78	D	80	GLU	-1	-0.836	-0.891	36.717	-7.770	-7.770	0.000	0.000	0.000	0.000
79	D	81	GLU	-1	-0.744	-0.854	31.414	-9.114	-9.114	0.000	0.000	0.000	0.000
80	D	82	VAL	0	-0.028	-0.007	32.209	-0.055	-0.055	0.000	0.000	0.000	0.000
81	D	83	GLN	0	-0.003	-0.010	34.688	0.026	0.026	0.000	0.000	0.000	0.000
82	D	84	ARG	1	0.762	0.878	33.935	8.683	8.683	0.000	0.000	0.000	0.000
83	D	85	ASP	-1	-0.737	-0.861	32.774	-8.970	-8.970	0.000	0.000	0.000	0.000
84	D	86	VAL	0	-0.042	-0.026	35.700	-0.030	-0.030	0.000	0.000	0.000	0.000
85	D	87	SER	0	-0.119	-0.068	37.366	0.159	0.159	0.000	0.000	0.000	0.000
86	D	88	ILE	0	-0.023	-0.014	35.368	0.136	0.136	0.000	0.000	0.000	0.000
87	D	89	MET	0	-0.029	0.007	30.905	-0.181	-0.181	0.000	0.000	0.000	0.000
88	D	90	PRO	0	-0.026	-0.005	33.504	0.175	0.175	0.000	0.000	0.000	0.000
89	D	91	PHE	0	0.024	-0.002	30.049	0.098	0.098	0.000	0.000	0.000	0.000
90	D	92	LYS	1	0.816	0.898	34.714	7.782	7.782	0.000	0.000	0.000	0.000
91	D	93	ILE	0	0.040	0.022	32.386	-0.162	-0.162	0.000	0.000	0.000	0.000
92	D	94	ILE	0	-0.095	-0.049	34.391	0.312	0.312	0.000	0.000	0.000	0.000
93	D	95	ALA	0	0.015	0.009	34.994	-0.218	-0.218	0.000	0.000	0.000	0.000
94	D	96	ALA	0	-0.005	0.004	33.024	0.040	0.040	0.000	0.000	0.000	0.000
95	D	97	ASP	-1	-0.848	-0.915	34.943	-7.982	-7.982	0.000	0.000	0.000	0.000
96	D	98	ASN	0	-0.087	-0.048	32.265	0.347	0.347	0.000	0.000	0.000	0.000
97	D	99	GLY	0	0.007	-0.001	35.378	0.017	0.017	0.000	0.000	0.000	0.000
98	D	100	ASP	-1	-0.803	-0.897	31.322	-9.168	-9.168	0.000	0.000	0.000	0.000
99	D	101	ALA	0	-0.017	0.001	30.970	0.237	0.237	0.000	0.000	0.000	0.000
100	D	102	TRP	0	0.008	-0.012	29.926	-0.362	-0.362	0.000	0.000	0.000	0.000
101	D	103	VAL	0	0.020	0.016	28.889	0.185	0.185	0.000	0.000	0.000	0.000
102	D	104	GLU	-1	-0.829	-0.903	31.932	-7.908	-7.908	0.000	0.000	0.000	0.000
103	D	105	VAL	0	0.025	0.017	30.248	0.054	0.054	0.000	0.000	0.000	0.000
104	D	106	LYS	1	0.804	0.887	33.530	8.588	8.588	0.000	0.000	0.000	0.000
105	D	107	GLY	0	0.014	0.020	36.190	0.105	0.105	0.000	0.000	0.000	0.000
106	D	108	GLN	0	-0.027	-0.003	29.881	0.059	0.059	0.000	0.000	0.000	0.000
107	D	109	LYS	1	0.868	0.909	32.982	8.070	8.070	0.000	0.000	0.000	0.000
108	D	110	MET	0	-0.039	-0.018	27.837	-0.221	-0.221	0.000	0.000	0.000	0.000
109	D	111	ALA	0	0.049	0.028	26.442	0.132	0.132	0.000	0.000	0.000	0.000
110	D	112	PRO	0	0.019	0.011	25.506	-0.361	-0.361	0.000	0.000	0.000	0.000
111	D	113	PRO	0	0.019	-0.002	21.596	-0.389	-0.389	0.000	0.000	0.000	0.000
112	D	114	GLN	0	0.013	0.005	21.036	-0.341	-0.341	0.000	0.000	0.000	0.000
113	D	115	ILE	0	0.009	0.020	22.087	-0.315	-0.315	0.000	0.000	0.000	0.000
114	D	116	SER	0	0.041	0.007	19.145	-0.277	-0.277	0.000	0.000	0.000	0.000
115	D	117	ALA	0	0.024	0.015	17.349	-0.832	-0.832	0.000	0.000	0.000	0.000
116	D	118	GLU	-1	-0.847	-0.904	17.083	-14.870	-14.870	0.000	0.000	0.000	0.000
117	D	119	VAL	0	-0.001	0.002	15.998	-0.542	-0.542	0.000	0.000	0.000	0.000
118	D	120	LEU	0	-0.003	0.000	12.529	-1.070	-1.070	0.000	0.000	0.000	0.000
119	D	121	LYS	1	0.820	0.904	12.580	13.603	13.603	0.000	0.000	0.000	0.000
120	D	122	LYS	1	0.796	0.889	13.228	14.691	14.691	0.000	0.000	0.000	0.000
121	D	123	MET	0	-0.021	0.005	10.807	-0.993	-0.993	0.000	0.000	0.000	0.000
122	D	124	LYS	1	0.843	0.922	8.561	22.191	22.191	0.000	0.000	0.000	0.000
123	D	125	LYS	1	0.776	0.876	8.601	18.991	18.991	0.000	0.000	0.000	0.000
124	D	126	THR	0	-0.010	-0.019	10.256	-0.081	-0.081	0.000	0.000	0.000	0.000
125	D	127	ALA	0	0.015	0.009	4.908	-1.185	-1.185	0.000	0.000	0.000	0.000
126	D	128	GLU	-1	-0.812	-0.908	6.300	-28.209	-28.209	0.000	0.000	0.000	0.000
127	D	129	ASP	-1	-0.842	-0.902	7.887	-21.406	-21.406	0.000	0.000	0.000	0.000
128	D	130	TYR	0	-0.038	-0.010	5.553	2.475	2.475	0.000	0.000	0.000	0.000
129	D	131	LEU	0	-0.034	-0.025	2.144	-4.705	-4.732	4.019	-0.907	-3.085	-0.015
130	D	132	GLY	0	-0.026	0.007	5.820	0.117	0.117	0.000	0.000	0.000	0.000
131	D	133	GLU	-1	-0.961	-0.989	2.739	-62.657	-59.224	0.803	-1.932	-2.304	-0.019
132	D	134	PRO	0	-0.035	-0.020	6.440	-0.619	-0.619	0.000	0.000	0.000	0.000
133	D	135	VAL	0	0.004	-0.004	3.299	-3.201	-2.753	0.012	-0.065	-0.394	0.000
134	D	136	THR	0	0.025	-0.006	5.267	3.373	3.373	0.000	0.000	0.000	0.000
135	D	137	GLU	-1	-0.905	-0.944	3.771	-29.566	-29.150	0.001	-0.155	-0.262	-0.001
136	D	138	ALA	0	-0.002	-0.005	5.894	-3.598	-3.598	0.000	0.000	0.000	0.000
137	D	139	VAL	0	-0.015	0.007	7.643	2.041	2.041	0.000	0.000	0.000	0.000
138	D	140	ILE	0	-0.022	-0.012	9.851	-0.516	-0.516	0.000	0.000	0.000	0.000
139	D	141	THR	0	0.000	-0.022	12.825	0.420	0.420	0.000	0.000	0.000	0.000
140	D	142	VAL	0	-0.018	-0.006	15.827	0.476	0.476	0.000	0.000	0.000	0.000
141	D	143	PRO	0	0.064	0.052	19.583	-0.189	-0.189	0.000	0.000	0.000	0.000
142	D	144	ALA	0	-0.019	-0.015	22.886	-0.034	-0.034	0.000	0.000	0.000	0.000
143	D	145	TYR	0	-0.037	-0.020	24.416	0.145	0.145	0.000	0.000	0.000	0.000
144	D	146	PHE	0	-0.052	-0.031	22.046	0.195	0.195	0.000	0.000	0.000	0.000
145	D	147	ASN	0	0.077	0.035	24.836	-0.446	-0.446	0.000	0.000	0.000	0.000
146	D	148	ASP	-1	-0.852	-0.947	24.584	-11.538	-11.538	0.000	0.000	0.000	0.000
147	D	149	ALA	0	-0.016	0.001	24.405	-0.330	-0.330	0.000	0.000	0.000	0.000
148	D	150	GLN	0	0.027	0.021	24.515	-0.429	-0.429	0.000	0.000	0.000	0.000
149	D	151	ARG	1	0.838	0.930	19.419	12.989	12.989	0.000	0.000	0.000	0.000
150	D	152	GLN	0	-0.034	-0.022	19.773	-0.876	-0.876	0.000	0.000	0.000	0.000
151	D	153	ALA	0	0.050	0.029	20.683	-0.466	-0.466	0.000	0.000	0.000	0.000
152	D	154	THR	0	-0.007	-0.025	16.919	-0.310	-0.310	0.000	0.000	0.000	0.000
153	D	155	LYS	1	0.877	0.930	16.186	13.570	13.570	0.000	0.000	0.000	0.000
154	D	156	ASP	-1	-0.865	-0.923	16.660	-13.570	-13.570	0.000	0.000	0.000	0.000
155	D	157	ALA	0	-0.004	-0.003	17.953	-0.123	-0.123	0.000	0.000	0.000	0.000
156	D	158	GLY	0	0.034	0.020	14.265	-0.501	-0.501	0.000	0.000	0.000	0.000
157	D	159	ARG	1	0.836	0.904	12.352	17.036	17.036	0.000	0.000	0.000	0.000
158	D	160	ILE	0	-0.029	-0.020	15.795	-0.084	-0.084	0.000	0.000	0.000	0.000
159	D	161	ALA	0	-0.021	-0.011	14.107	0.437	0.437	0.000	0.000	0.000	0.000
160	D	162	GLY	0	-0.038	-0.012	12.967	-0.774	-0.774	0.000	0.000	0.000	0.000
161	D	163	LEU	0	-0.053	-0.030	8.413	-1.613	-1.613	0.000	0.000	0.000	0.000
162	D	164	GLU	-1	-0.825	-0.900	8.258	-17.926	-17.926	0.000	0.000	0.000	0.000
163	D	165	VAL	0	-0.012	0.000	9.105	-1.932	-1.932	0.000	0.000	0.000	0.000
164	D	166	LYS	1	0.831	0.906	7.107	25.764	25.764	0.000	0.000	0.000	0.000
165	D	167	ARG	1	0.887	0.942	10.239	21.402	21.402	0.000	0.000	0.000	0.000
166	D	168	ILE	0	-0.024	-0.005	12.763	-0.803	-0.803	0.000	0.000	0.000	0.000
167	D	169	ILE	0	0.017	0.020	13.775	0.964	0.964	0.000	0.000	0.000	0.000
168	D	170	ASN	0	0.092	0.041	16.582	-0.167	-0.167	0.000	0.000	0.000	0.000
169	D	171	GLU	-1	-0.759	-0.894	18.148	-14.763	-14.763	0.000	0.000	0.000	0.000
170	D	172	PRO	0	0.036	0.012	19.116	-0.502	-0.502	0.000	0.000	0.000	0.000
171	D	173	THR	0	0.039	0.023	17.909	0.050	0.050	0.000	0.000	0.000	0.000
172	D	174	ALA	0	-0.021	-0.010	14.879	-0.573	-0.573	0.000	0.000	0.000	0.000
173	D	175	ALA	0	0.012	0.003	15.980	-0.789	-0.789	0.000	0.000	0.000	0.000
174	D	176	ALA	0	0.046	0.016	18.426	-0.143	-0.143	0.000	0.000	0.000	0.000
175	D	177	LEU	0	0.017	0.006	13.587	-0.375	-0.375	0.000	0.000	0.000	0.000
176	D	178	ALA	0	-0.072	-0.035	14.126	-0.750	-0.750	0.000	0.000	0.000	0.000
177	D	179	TYR	0	-0.054	-0.025	15.164	-0.180	-0.180	0.000	0.000	0.000	0.000
178	D	180	GLY	0	0.002	0.011	17.030	0.573	0.573	0.000	0.000	0.000	0.000
179	D	181	LEU	0	-0.103	-0.038	17.960	0.561	0.561	0.000	0.000	0.000	0.000
180	D	182	ASP	-1	-0.821	-0.926	16.604	-18.320	-18.320	0.000	0.000	0.000	0.000
181	D	183	LYS	1	0.780	0.865	18.850	15.927	15.927	0.000	0.000	0.000	0.000
182	D	184	GLY	0	0.052	0.022	21.911	0.176	0.176	0.000	0.000	0.000	0.000
183	D	185	THR	0	-0.027	-0.026	25.329	-0.169	-0.169	0.000	0.000	0.000	0.000
184	D	186	GLY	0	-0.037	-0.016	27.454	-0.098	-0.098	0.000	0.000	0.000	0.000
185	D	187	ASN	0	0.021	0.011	28.253	-0.089	-0.089	0.000	0.000	0.000	0.000
186	D	188	ARG	1	0.798	0.887	23.834	12.451	12.451	0.000	0.000	0.000	0.000
187	D	189	THR	0	-0.016	-0.005	27.316	-0.240	-0.240	0.000	0.000	0.000	0.000
188	D	190	ILE	0	-0.052	-0.032	23.617	0.017	0.017	0.000	0.000	0.000	0.000
189	D	191	ALA	0	0.004	0.005	27.337	0.178	0.178	0.000	0.000	0.000	0.000
190	D	192	VAL	0	-0.037	-0.020	22.606	-0.262	-0.262	0.000	0.000	0.000	0.000
191	D	193	TYR	0	0.001	-0.020	25.681	0.277	0.277	0.000	0.000	0.000	0.000
192	D	194	ASP	-1	-0.890	-0.953	22.776	-13.265	-13.265	0.000	0.000	0.000	0.000
193	D	195	LEU	0	-0.021	-0.014	25.842	0.526	0.526	0.000	0.000	0.000	0.000
194	D	196	GLY	0	0.071	0.032	24.969	-0.209	-0.209	0.000	0.000	0.000	0.000
195	D	197	GLY	0	-0.056	-0.040	25.210	0.380	0.380	0.000	0.000	0.000	0.000
196	D	198	GLY	0	0.055	0.024	26.945	0.336	0.336	0.000	0.000	0.000	0.000
197	D	199	THR	0	-0.086	-0.032	26.525	0.158	0.158	0.000	0.000	0.000	0.000
198	D	200	PHE	0	-0.009	-0.004	28.117	-0.260	-0.260	0.000	0.000	0.000	0.000
199	D	201	ASP	-1	-0.798	-0.898	26.352	-10.674	-10.674	0.000	0.000	0.000	0.000
200	D	202	ILE	0	-0.043	0.001	27.233	-0.343	-0.343	0.000	0.000	0.000	0.000
201	D	203	SER	0	-0.020	-0.022	25.805	0.066	0.066	0.000	0.000	0.000	0.000
202	D	204	ILE	0	-0.010	0.011	27.417	-0.298	-0.298	0.000	0.000	0.000	0.000
203	D	205	ILE	0	-0.060	-0.038	22.979	-0.022	-0.022	0.000	0.000	0.000	0.000
204	D	206	GLU	-1	-0.753	-0.842	27.206	-10.157	-10.157	0.000	0.000	0.000	0.000
205	D	207	ILE	0	-0.061	-0.029	22.689	-0.364	-0.364	0.000	0.000	0.000	0.000
206	D	208	ASP	-1	-0.757	-0.883	25.474	-10.336	-10.336	0.000	0.000	0.000	0.000
207	D	209	GLH	0	-0.082	-0.087	23.541	-0.807	-0.807	0.000	0.000	0.000	0.000
208	D	210	VAL	0	-0.038	-0.010	26.608	-0.017	-0.017	0.000	0.000	0.000	0.000
209	D	211	ASP	-1	-0.950	-0.968	29.762	-9.648	-9.648	0.000	0.000	0.000	0.000
210	D	212	GLY	0	-0.077	-0.039	27.634	0.021	0.021	0.000	0.000	0.000	0.000
211	D	213	GLU	-1	-0.845	-0.904	20.620	-15.075	-15.075	0.000	0.000	0.000	0.000
212	D	214	LYN	0	-0.040	0.008	17.049	0.183	0.183	0.000	0.000	0.000	0.000
213	D	215	THR	0	-0.020	-0.005	21.681	-0.554	-0.554	0.000	0.000	0.000	0.000
214	D	216	PHE	0	-0.025	-0.028	18.547	-0.175	-0.175	0.000	0.000	0.000	0.000
215	D	217	GLU	-1	-0.958	-0.963	23.364	-10.425	-10.425	0.000	0.000	0.000	0.000
216	D	218	VAL	0	-0.056	-0.042	25.237	-0.053	-0.053	0.000	0.000	0.000	0.000
217	D	219	LEU	0	0.023	0.030	27.588	0.259	0.259	0.000	0.000	0.000	0.000
218	D	220	ALA	0	0.023	0.011	30.413	0.359	0.359	0.000	0.000	0.000	0.000
219	D	221	THR	0	-0.035	-0.042	27.608	-0.383	-0.383	0.000	0.000	0.000	0.000
220	D	222	ASN	0	-0.061	-0.026	30.382	0.306	0.306	0.000	0.000	0.000	0.000
221	D	223	GLY	0	0.050	0.027	30.947	-0.300	-0.300	0.000	0.000	0.000	0.000
222	D	224	ASP	-1	-0.840	-0.909	31.519	-8.250	-8.250	0.000	0.000	0.000	0.000
223	D	225	THR	0	-0.029	-0.023	31.143	-0.351	-0.351	0.000	0.000	0.000	0.000
224	D	226	HIS	0	-0.025	-0.023	32.216	-0.251	-0.251	0.000	0.000	0.000	0.000
225	D	227	LEU	0	0.004	0.010	32.511	0.330	0.330	0.000	0.000	0.000	0.000
226	D	228	GLY	0	0.018	0.018	30.087	-0.311	-0.311	0.000	0.000	0.000	0.000
227	D	229	GLY	0	-0.017	-0.017	29.490	0.320	0.320	0.000	0.000	0.000	0.000
228	D	230	GLU	-1	-0.872	-0.950	29.990	-9.725	-9.725	0.000	0.000	0.000	0.000
229	D	231	ASP	-1	-0.824	-0.891	32.634	-8.597	-8.597	0.000	0.000	0.000	0.000
230	D	232	PHE	0	-0.006	-0.031	33.847	0.309	0.309	0.000	0.000	0.000	0.000
231	D	233	ASP	-1	-0.819	-0.907	32.743	-9.277	-9.277	0.000	0.000	0.000	0.000
232	D	234	SER	0	-0.029	-0.023	36.036	0.315	0.315	0.000	0.000	0.000	0.000
233	D	235	ARG	1	0.751	0.845	38.484	7.846	7.846	0.000	0.000	0.000	0.000
234	D	236	LEU	0	-0.001	0.013	37.873	0.256	0.256	0.000	0.000	0.000	0.000
235	D	237	ILE	0	0.022	0.006	37.383	0.204	0.204	0.000	0.000	0.000	0.000
236	D	238	ASN	0	0.008	-0.013	41.422	0.374	0.374	0.000	0.000	0.000	0.000
237	D	239	TYR	0	-0.074	-0.058	43.951	0.145	0.145	0.000	0.000	0.000	0.000
238	D	240	LEU	0	0.002	-0.006	41.953	0.184	0.184	0.000	0.000	0.000	0.000
239	D	241	VAL	0	-0.014	0.004	45.155	0.137	0.137	0.000	0.000	0.000	0.000
240	D	242	GLU	-1	-0.766	-0.863	47.638	-6.113	-6.113	0.000	0.000	0.000	0.000
241	D	243	GLU	-1	-0.812	-0.861	49.104	-6.185	-6.185	0.000	0.000	0.000	0.000
242	D	244	PHE	0	0.021	-0.001	49.441	0.124	0.124	0.000	0.000	0.000	0.000
243	D	245	LYS	1	0.786	0.878	51.375	6.246	6.246	0.000	0.000	0.000	0.000
244	D	246	LYS	1	0.797	0.885	52.828	6.173	6.173	0.000	0.000	0.000	0.000
245	D	247	ASP	-1	-0.923	-0.960	53.374	-5.870	-5.870	0.000	0.000	0.000	0.000
246	D	248	GLN	0	-0.086	-0.066	52.905	0.114	0.114	0.000	0.000	0.000	0.000
247	D	249	GLY	0	0.008	0.019	56.437	0.049	0.049	0.000	0.000	0.000	0.000
248	D	250	ILE	0	-0.053	-0.022	52.712	0.029	0.029	0.000	0.000	0.000	0.000
249	D	251	ASP	-1	-0.807	-0.917	50.065	-6.423	-6.423	0.000	0.000	0.000	0.000
250	D	252	LEU	0	0.038	-0.003	46.818	0.004	0.004	0.000	0.000	0.000	0.000
251	D	253	ARG	1	0.784	0.871	45.924	6.528	6.528	0.000	0.000	0.000	0.000
252	D	254	ASN	0	-0.097	-0.037	47.173	-0.026	-0.026	0.000	0.000	0.000	0.000
253	D	255	ASP	-1	-0.803	-0.897	47.176	-6.671	-6.671	0.000	0.000	0.000	0.000
254	D	256	PRO	0	0.016	-0.005	43.230	-0.134	-0.134	0.000	0.000	0.000	0.000
255	D	257	LEU	0	-0.020	0.008	42.502	-0.226	-0.226	0.000	0.000	0.000	0.000
256	D	258	ALA	0	0.027	-0.001	42.952	-0.156	-0.156	0.000	0.000	0.000	0.000
257	D	259	MET	0	-0.035	-0.004	41.886	-0.164	-0.164	0.000	0.000	0.000	0.000
258	D	260	GLN	0	-0.024	-0.023	34.879	-0.061	-0.061	0.000	0.000	0.000	0.000
259	D	261	ARG	1	0.827	0.903	38.309	6.941	6.941	0.000	0.000	0.000	0.000
260	D	262	LEU	0	-0.008	-0.010	39.743	-0.110	-0.110	0.000	0.000	0.000	0.000
261	D	263	LYS	1	0.852	0.896	32.733	9.155	9.155	0.000	0.000	0.000	0.000
262	D	264	GLU	-1	-0.854	-0.906	33.915	-9.199	-9.199	0.000	0.000	0.000	0.000
263	D	265	ALA	0	-0.024	-0.011	35.604	-0.159	-0.159	0.000	0.000	0.000	0.000
264	D	266	ALA	0	-0.017	-0.009	38.159	-0.003	-0.003	0.000	0.000	0.000	0.000
265	D	267	GLU	-1	-0.802	-0.875	32.497	-9.468	-9.468	0.000	0.000	0.000	0.000
266	D	268	LYS	1	0.808	0.897	33.222	8.330	8.330	0.000	0.000	0.000	0.000
267	D	269	ALA	0	0.005	0.003	34.479	-0.101	-0.101	0.000	0.000	0.000	0.000
268	D	270	LYS	1	0.824	0.890	32.108	9.653	9.653	0.000	0.000	0.000	0.000
269	D	271	ILE	0	0.012	0.015	29.056	-0.136	-0.136	0.000	0.000	0.000	0.000
270	D	272	GLU	-1	-0.770	-0.859	32.200	-8.696	-8.696	0.000	0.000	0.000	0.000
271	D	273	LEU	0	-0.017	0.003	34.737	0.048	0.048	0.000	0.000	0.000	0.000
272	D	274	SER	0	-0.006	-0.002	31.772	0.094	0.094	0.000	0.000	0.000	0.000
273	D	275	SER	0	-0.099	-0.042	32.148	-0.121	-0.121	0.000	0.000	0.000	0.000
274	D	276	ALA	0	0.013	0.008	34.078	0.142	0.142	0.000	0.000	0.000	0.000
275	D	277	GLN	0	0.040	0.008	37.807	-0.119	-0.119	0.000	0.000	0.000	0.000
276	D	278	GLN	0	-0.010	-0.015	41.094	0.239	0.239	0.000	0.000	0.000	0.000
277	D	279	THR	0	-0.038	-0.018	38.759	-0.072	-0.072	0.000	0.000	0.000	0.000
278	D	280	ASP	-1	-0.834	-0.918	41.490	-6.847	-6.847	0.000	0.000	0.000	0.000
279	D	281	VAL	0	-0.007	0.000	41.212	-0.136	-0.136	0.000	0.000	0.000	0.000
280	D	282	ASN	0	-0.063	-0.049	43.246	0.163	0.163	0.000	0.000	0.000	0.000
281	D	283	LEU	0	0.012	-0.001	41.498	-0.163	-0.163	0.000	0.000	0.000	0.000
282	D	284	PRO	0	0.022	0.018	45.455	0.168	0.168	0.000	0.000	0.000	0.000
283	D	285	TYR	0	0.029	-0.022	47.470	-0.050	-0.050	0.000	0.000	0.000	0.000
284	D	286	ILE	0	-0.058	0.011	45.142	-0.099	-0.099	0.000	0.000	0.000	0.000
285	D	287	THR	0	0.056	0.024	48.150	-0.038	-0.038	0.000	0.000	0.000	0.000
286	D	288	ALA	0	-0.032	-0.026	51.055	0.041	0.041	0.000	0.000	0.000	0.000
287	D	289	ASP	-1	-0.755	-0.833	54.714	-5.501	-5.501	0.000	0.000	0.000	0.000
288	D	290	ALA	0	0.000	-0.003	57.981	0.034	0.034	0.000	0.000	0.000	0.000
289	D	291	THR	0	-0.073	-0.054	60.394	0.070	0.070	0.000	0.000	0.000	0.000
290	D	292	GLY	0	0.001	0.007	59.433	0.004	0.004	0.000	0.000	0.000	0.000
291	D	293	PRO	0	-0.025	-0.032	54.384	-0.059	-0.059	0.000	0.000	0.000	0.000
292	D	294	LYS	1	0.837	0.929	53.242	5.669	5.669	0.000	0.000	0.000	0.000
293	D	295	HIS	0	0.015	0.019	50.662	-0.223	-0.223	0.000	0.000	0.000	0.000
294	D	296	MET	0	0.020	0.033	44.835	0.082	0.082	0.000	0.000	0.000	0.000
295	D	297	ASN	0	-0.015	-0.019	47.399	-0.173	-0.173	0.000	0.000	0.000	0.000
296	D	298	ILE	0	0.017	0.030	46.146	0.118	0.118	0.000	0.000	0.000	0.000
297	D	299	LYS	1	0.891	0.953	45.342	6.618	6.618	0.000	0.000	0.000	0.000
298	D	300	VAL	0	0.009	0.017	41.777	0.110	0.110	0.000	0.000	0.000	0.000
299	D	301	THR	0	0.001	-0.022	42.882	-0.068	-0.068	0.000	0.000	0.000	0.000
300	D	302	ARG	1	0.878	0.930	35.096	8.666	8.666	0.000	0.000	0.000	0.000
301	D	303	ALA	0	0.062	0.035	40.875	-0.020	-0.020	0.000	0.000	0.000	0.000
302	D	304	LYS	1	0.904	0.957	43.740	6.607	6.607	0.000	0.000	0.000	0.000
303	D	305	LEU	0	0.065	0.029	36.645	0.047	0.047	0.000	0.000	0.000	0.000
304	D	306	GLU	-1	-0.840	-0.948	38.542	-8.143	-8.143	0.000	0.000	0.000	0.000
305	D	307	SER	0	-0.043	-0.033	40.738	0.068	0.068	0.000	0.000	0.000	0.000
306	D	308	LEU	0	-0.052	-0.012	42.185	0.142	0.142	0.000	0.000	0.000	0.000
307	D	309	VAL	0	0.007	0.005	37.372	-0.031	-0.031	0.000	0.000	0.000	0.000
308	D	310	GLU	-1	-0.754	-0.847	39.285	-7.633	-7.633	0.000	0.000	0.000	0.000
309	D	311	ASP	-1	-0.826	-0.878	40.863	-7.544	-7.544	0.000	0.000	0.000	0.000
310	D	312	LEU	0	0.001	0.010	36.632	-0.047	-0.047	0.000	0.000	0.000	0.000
311	D	313	VAL	0	0.018	0.008	35.936	-0.213	-0.213	0.000	0.000	0.000	0.000
312	D	314	ASN	0	0.009	0.011	37.196	-0.205	-0.205	0.000	0.000	0.000	0.000
313	D	315	ARG	1	0.827	0.895	36.922	8.242	8.242	0.000	0.000	0.000	0.000
314	D	316	SER	0	-0.026	-0.001	33.455	-0.108	-0.108	0.000	0.000	0.000	0.000
315	D	317	ILE	0	0.023	0.003	35.438	-0.085	-0.085	0.000	0.000	0.000	0.000
316	D	318	GLU	-1	-0.880	-0.931	37.483	-7.386	-7.386	0.000	0.000	0.000	0.000
317	D	319	LEU	0	-0.013	-0.006	34.855	0.058	0.058	0.000	0.000	0.000	0.000
318	D	320	LEU	0	0.003	0.011	32.658	-0.141	-0.141	0.000	0.000	0.000	0.000
319	D	321	LYS	1	0.810	0.895	35.556	7.578	7.578	0.000	0.000	0.000	0.000
320	D	322	VAL	0	0.000	-0.001	37.350	0.038	0.038	0.000	0.000	0.000	0.000
321	D	323	ALA	0	0.036	0.029	33.342	-0.005	-0.005	0.000	0.000	0.000	0.000
322	D	324	LEU	0	-0.007	-0.007	34.904	-0.095	-0.095	0.000	0.000	0.000	0.000
323	D	325	GLN	0	-0.074	-0.043	36.921	0.104	0.104	0.000	0.000	0.000	0.000
324	D	326	ASP	-1	-0.937	-0.962	36.538	-8.005	-8.005	0.000	0.000	0.000	0.000
325	D	327	ALA	0	-0.045	-0.020	34.362	-0.022	-0.022	0.000	0.000	0.000	0.000
326	D	328	GLY	0	-0.019	0.003	36.148	0.002	0.002	0.000	0.000	0.000	0.000
327	D	329	LEU	0	-0.061	-0.021	34.217	0.109	0.109	0.000	0.000	0.000	0.000
328	D	330	SER	0	-0.061	-0.069	38.606	0.072	0.072	0.000	0.000	0.000	0.000
329	D	331	VAL	0	0.024	-0.010	36.461	-0.203	-0.203	0.000	0.000	0.000	0.000
330	D	332	SER	0	-0.059	-0.036	36.069	-0.140	-0.140	0.000	0.000	0.000	0.000
331	D	333	ASP	-1	-0.825	-0.875	35.928	-8.293	-8.293	0.000	0.000	0.000	0.000
332	D	334	ILE	0	-0.008	0.009	30.463	-0.250	-0.250	0.000	0.000	0.000	0.000
333	D	335	ASP	-1	-0.842	-0.907	29.571	-9.982	-9.982	0.000	0.000	0.000	0.000
334	D	336	ASP	-1	-0.883	-0.947	26.133	-12.159	-12.159	0.000	0.000	0.000	0.000
335	D	337	VAL	0	-0.014	-0.007	27.507	0.056	0.056	0.000	0.000	0.000	0.000
336	D	338	ILE	0	-0.031	0.002	21.194	-0.123	-0.123	0.000	0.000	0.000	0.000
337	D	339	LEU	0	-0.022	-0.011	24.185	0.308	0.308	0.000	0.000	0.000	0.000
338	D	340	VAL	0	0.004	0.000	20.119	-0.764	-0.764	0.000	0.000	0.000	0.000
339	D	341	GLY	0	0.106	0.062	22.007	0.593	0.593	0.000	0.000	0.000	0.000
340	D	342	GLY	0	0.018	0.002	23.606	0.315	0.315	0.000	0.000	0.000	0.000
341	D	343	GLN	0	0.021	0.013	24.621	0.346	0.346	0.000	0.000	0.000	0.000
342	D	344	THR	0	-0.015	-0.026	25.425	0.414	0.414	0.000	0.000	0.000	0.000
343	D	345	ARG	1	0.770	0.853	21.884	13.402	13.402	0.000	0.000	0.000	0.000
344	D	346	MET	0	-0.021	0.021	28.500	0.281	0.281	0.000	0.000	0.000	0.000
345	D	347	PRO	0	-0.003	-0.011	32.265	-0.033	-0.033	0.000	0.000	0.000	0.000
346	D	348	MET	0	0.021	0.022	34.558	0.011	0.011	0.000	0.000	0.000	0.000
347	D	349	VAL	0	0.007	0.006	31.293	0.115	0.115	0.000	0.000	0.000	0.000
348	D	350	GLN	0	0.004	0.008	29.701	-0.352	-0.352	0.000	0.000	0.000	0.000
349	D	351	LYS	1	0.813	0.891	32.295	7.991	7.991	0.000	0.000	0.000	0.000
350	D	352	LYS	1	0.825	0.880	35.875	7.775	7.775	0.000	0.000	0.000	0.000
351	D	353	VAL	0	0.015	0.018	30.838	0.131	0.131	0.000	0.000	0.000	0.000
352	D	354	ALA	0	0.009	0.015	33.746	0.015	0.015	0.000	0.000	0.000	0.000
353	D	355	GLU	-1	-0.861	-0.931	34.768	-7.732	-7.732	0.000	0.000	0.000	0.000
354	D	356	PHE	0	-0.046	-0.017	35.729	0.233	0.233	0.000	0.000	0.000	0.000
355	D	357	PHE	0	0.056	0.006	31.849	0.049	0.049	0.000	0.000	0.000	0.000
356	D	358	GLY	0	-0.022	0.003	35.716	-0.033	-0.033	0.000	0.000	0.000	0.000
357	D	359	LYS	1	0.812	0.909	31.846	9.436	9.436	0.000	0.000	0.000	0.000
358	D	360	GLU	-1	-0.915	-0.973	31.450	-9.407	-9.407	0.000	0.000	0.000	0.000
359	D	361	PRO	0	-0.021	-0.005	28.370	-0.246	-0.246	0.000	0.000	0.000	0.000
360	D	362	ARG	1	0.815	0.906	19.950	14.341	14.341	0.000	0.000	0.000	0.000
361	D	363	LYS	1	0.898	0.925	23.427	11.370	11.370	0.000	0.000	0.000	0.000
362	D	364	ASP	-1	-0.888	-0.936	21.344	-14.565	-14.565	0.000	0.000	0.000	0.000
363	D	365	VAL	0	0.006	0.020	16.195	-0.722	-0.722	0.000	0.000	0.000	0.000
364	D	366	ASN	0	-0.002	-0.010	17.868	1.544	1.544	0.000	0.000	0.000	0.000
365	D	367	PRO	0	0.041	0.024	18.495	-0.780	-0.780	0.000	0.000	0.000	0.000
366	D	368	ASP	-1	-0.835	-0.897	19.531	-14.334	-14.334	0.000	0.000	0.000	0.000
367	D	369	GLU	-1	-0.798	-0.891	14.429	-20.034	-20.034	0.000	0.000	0.000	0.000
368	D	370	ALA	0	-0.024	-0.006	14.312	-1.351	-1.351	0.000	0.000	0.000	0.000
369	D	371	VAL	0	0.073	0.033	14.829	-1.042	-1.042	0.000	0.000	0.000	0.000
370	D	372	ALA	0	0.011	-0.001	11.566	-0.593	-0.593	0.000	0.000	0.000	0.000
371	D	373	ILE	0	0.001	-0.009	10.393	-2.414	-2.414	0.000	0.000	0.000	0.000
372	D	374	GLY	0	0.020	0.020	10.555	-1.659	-1.659	0.000	0.000	0.000	0.000
373	D	375	ALA	0	-0.014	-0.009	10.472	-0.475	-0.475	0.000	0.000	0.000	0.000
374	D	376	ALA	0	-0.010	-0.003	6.377	-1.550	-1.550	0.000	0.000	0.000	0.000
375	D	377	VAL	0	0.026	-0.009	6.954	-3.622	-3.622	0.000	0.000	0.000	0.000
376	D	378	GLN	0	-0.012	0.022	9.200	0.456	0.456	0.000	0.000	0.000	0.000
377	D	379	GLY	0	0.017	-0.002	7.201	0.828	0.828	0.000	0.000	0.000	0.000
378	D	380	GLY	0	0.056	0.021	5.285	-2.651	-2.651	0.000	0.000	0.000	0.000
379	D	381	VAL	0	-0.030	-0.017	6.369	1.693	1.693	0.000	0.000	0.000	0.000
380	D	382	LEU	0	0.036	0.027	8.608	1.913	1.913	0.000	0.000	0.000	0.000
381	D	383	THR	0	-0.149	-0.073	6.571	3.611	3.611	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:LYS)