FMO DATABASE

FMODB ID: 5J3YZ

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	OptH
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	-6020596.308787
FMO2-HF: Nuclear repulsion	5876004.478256
FMO2-HF: Total energy	-144591.830531
FMO2-MP2: Total energy	-145016.907302

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.
-283.327	-271.95	9.894	-8.376	-12.895	-0.084

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 : 0.959 / q_NPA : 0.981

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	0.015	0.006	2.772	-1.077	3.273	0.286	-2.112	-2.523	-0.002
4	D	6	GLY	0	0.002	0.015	3.936	4.010	4.112	0.004	-0.030	-0.077	0.000
5	D	7	ILE	0	-0.046	-0.035	7.302	0.116	0.116	0.000	0.000	0.000	0.000
6	D	8	ASP	-1	-0.837	-0.909	10.339	-16.614	-16.614	0.000	0.000	0.000	0.000
7	D	9	LEU	0	0.000	0.000	13.885	0.274	0.274	0.000	0.000	0.000	0.000
8	D	10	GLY	0	0.126	0.037	16.232	0.820	0.820	0.000	0.000	0.000	0.000
9	D	11	THR	0	-0.037	-0.035	19.276	0.065	0.065	0.000	0.000	0.000	0.000
10	D	12	THR	0	0.017	0.001	22.677	0.380	0.380	0.000	0.000	0.000	0.000
11	D	13	ASN	0	-0.054	-0.040	19.827	0.556	0.556	0.000	0.000	0.000	0.000
12	D	14	SER	0	0.006	0.036	15.519	0.233	0.233	0.000	0.000	0.000	0.000
13	D	15	CYS	0	-0.025	0.011	13.566	-0.343	-0.343	0.000	0.000	0.000	0.000
14	D	16	VAL	0	0.045	0.000	7.511	-0.052	-0.052	0.000	0.000	0.000	0.000
15	D	17	ALA	0	0.029	0.018	7.661	-0.012	-0.012	0.000	0.000	0.000	0.000
16	D	18	ILE	0	0.020	0.009	2.216	-4.672	-3.467	1.731	-0.544	-2.391	-0.004
17	D	19	MET	0	-0.006	0.033	3.319	3.150	4.011	0.022	-0.294	-0.589	-0.001
18	D	20	ASP	-1	-0.852	-0.891	1.899	-88.306	-87.795	6.093	-3.582	-3.022	-0.055
19	D	21	GLY	0	0.013	-0.007	3.380	11.984	12.174	0.002	-0.039	-0.153	0.000
20	D	22	THR	0	-0.016	-0.019	5.422	-0.592	-0.592	0.000	0.000	0.000	0.000
21	D	23	THR	0	-0.075	-0.040	7.289	4.404	4.404	0.000	0.000	0.000	0.000
22	D	24	PRO	0	0.067	0.042	6.638	-5.732	-5.732	0.000	0.000	0.000	0.000
23	D	25	ARG	1	0.859	0.921	6.075	37.439	37.439	0.000	0.000	0.000	0.000
24	D	26	VAL	0	0.001	-0.003	7.687	-2.980	-2.980	0.000	0.000	0.000	0.000
25	D	27	LEU	0	-0.039	-0.005	5.774	0.516	0.516	0.000	0.000	0.000	0.000
26	D	28	GLU	-1	-0.908	-0.971	10.174	-17.926	-17.926	0.000	0.000	0.000	0.000
27	D	29	ASN	0	-0.065	-0.017	12.950	-0.668	-0.668	0.000	0.000	0.000	0.000
28	D	30	ALA	0	0.027	0.003	14.627	-0.071	-0.071	0.000	0.000	0.000	0.000
29	D	31	GLU	-1	-0.929	-0.974	16.813	-15.089	-15.089	0.000	0.000	0.000	0.000
30	D	32	GLY	0	0.022	0.037	17.417	0.696	0.696	0.000	0.000	0.000	0.000
31	D	33	ASP	-1	-0.937	-0.957	17.767	-14.523	-14.523	0.000	0.000	0.000	0.000
32	D	34	ARG	1	0.919	0.945	14.060	19.604	19.604	0.000	0.000	0.000	0.000
33	D	35	THR	0	-0.004	0.004	15.057	-0.877	-0.877	0.000	0.000	0.000	0.000
34	D	36	THR	0	0.012	0.004	16.455	0.811	0.811	0.000	0.000	0.000	0.000
35	D	37	PRO	0	-0.053	-0.040	18.327	0.016	0.016	0.000	0.000	0.000	0.000
36	D	38	SER	0	0.032	0.025	19.779	-0.461	-0.461	0.000	0.000	0.000	0.000
37	D	39	ILE	0	-0.060	-0.020	21.329	0.584	0.584	0.000	0.000	0.000	0.000
38	D	40	ILE	0	-0.006	-0.009	21.743	-0.527	-0.527	0.000	0.000	0.000	0.000
39	D	41	ALA	0	-0.019	0.001	24.721	0.415	0.415	0.000	0.000	0.000	0.000
40	D	42	TYR	0	0.000	0.000	25.968	-0.278	-0.278	0.000	0.000	0.000	0.000
41	D	43	THR	0	0.013	0.011	29.685	0.414	0.414	0.000	0.000	0.000	0.000
42	D	44	GLN	0	0.010	-0.006	31.712	0.044	0.044	0.000	0.000	0.000	0.000
43	D	45	ASP	-1	-0.945	-0.987	33.894	-8.395	-8.395	0.000	0.000	0.000	0.000
44	D	46	GLY	0	-0.023	-0.008	31.816	-0.027	-0.027	0.000	0.000	0.000	0.000
45	D	47	GLU	-1	-0.957	-0.973	27.802	-11.189	-11.189	0.000	0.000	0.000	0.000
46	D	48	THR	0	-0.021	-0.018	23.326	0.279	0.279	0.000	0.000	0.000	0.000
47	D	49	LEU	0	-0.008	0.017	23.731	-0.565	-0.565	0.000	0.000	0.000	0.000
48	D	50	VAL	0	0.100	0.019	19.113	0.088	0.088	0.000	0.000	0.000	0.000
49	D	51	GLY	0	-0.012	0.003	20.888	-0.387	-0.387	0.000	0.000	0.000	0.000
50	D	52	GLN	0	0.102	0.037	21.783	0.706	0.706	0.000	0.000	0.000	0.000
51	D	53	PRO	0	-0.061	-0.032	22.589	0.624	0.624	0.000	0.000	0.000	0.000
52	D	54	ALA	0	0.055	0.025	24.874	0.471	0.471	0.000	0.000	0.000	0.000
53	D	55	LYS	1	0.937	0.969	25.864	11.995	11.995	0.000	0.000	0.000	0.000
54	D	56	ARG	1	0.920	0.948	25.559	11.845	11.845	0.000	0.000	0.000	0.000
55	D	57	GLN	0	0.004	0.020	29.841	0.421	0.421	0.000	0.000	0.000	0.000
56	D	58	ALA	0	0.034	0.013	31.080	0.214	0.214	0.000	0.000	0.000	0.000
57	D	59	VAL	0	0.020	0.009	32.723	0.213	0.213	0.000	0.000	0.000	0.000
58	D	60	THR	0	-0.054	-0.037	35.205	0.186	0.186	0.000	0.000	0.000	0.000
59	D	61	ASN	0	-0.051	-0.024	32.473	0.373	0.373	0.000	0.000	0.000	0.000
60	D	62	PRO	0	0.075	0.059	33.963	-0.276	-0.276	0.000	0.000	0.000	0.000
61	D	63	GLN	0	0.003	-0.011	34.289	-0.148	-0.148	0.000	0.000	0.000	0.000
62	D	64	ASN	0	-0.064	-0.020	32.378	-0.051	-0.051	0.000	0.000	0.000	0.000
63	D	65	THR	0	0.033	0.002	28.645	-0.368	-0.368	0.000	0.000	0.000	0.000
64	D	66	LEU	0	-0.017	0.004	27.044	0.138	0.138	0.000	0.000	0.000	0.000
65	D	67	PHE	0	0.041	0.003	25.954	-0.407	-0.407	0.000	0.000	0.000	0.000
66	D	68	ALA	0	0.069	0.033	25.707	0.275	0.275	0.000	0.000	0.000	0.000
67	D	69	ILE	0	0.033	0.019	23.931	0.235	0.235	0.000	0.000	0.000	0.000
68	D	70	LYS	1	0.902	0.958	19.585	14.277	14.277	0.000	0.000	0.000	0.000
69	D	71	ARG	1	0.867	0.953	24.133	9.985	9.985	0.000	0.000	0.000	0.000
70	D	72	LEU	0	-0.033	-0.030	26.940	0.384	0.384	0.000	0.000	0.000	0.000
71	D	73	ILE	0	-0.030	-0.012	21.582	0.197	0.197	0.000	0.000	0.000	0.000
72	D	74	GLY	0	0.023	0.002	25.172	0.021	0.021	0.000	0.000	0.000	0.000
73	D	75	ARG	1	0.871	0.962	26.642	9.966	9.966	0.000	0.000	0.000	0.000
74	D	76	ARG	1	0.999	1.005	30.366	8.225	8.225	0.000	0.000	0.000	0.000
75	D	77	PHE	0	-0.059	-0.012	33.631	0.084	0.084	0.000	0.000	0.000	0.000
76	D	78	GLN	0	-0.068	-0.029	35.853	0.080	0.080	0.000	0.000	0.000	0.000
77	D	79	ASP	-1	-0.821	-0.953	33.605	-9.130	-9.130	0.000	0.000	0.000	0.000
78	D	80	GLU	-1	-0.878	-0.900	36.704	-7.804	-7.804	0.000	0.000	0.000	0.000
79	D	81	GLU	-1	-0.791	-0.927	31.294	-9.119	-9.119	0.000	0.000	0.000	0.000
80	D	82	VAL	0	0.030	0.021	32.113	0.066	0.066	0.000	0.000	0.000	0.000
81	D	83	GLN	0	-0.005	-0.004	34.450	0.018	0.018	0.000	0.000	0.000	0.000
82	D	84	ARG	1	0.810	0.900	33.728	8.726	8.726	0.000	0.000	0.000	0.000
83	D	85	ASP	-1	-0.832	-0.906	32.040	-9.300	-9.300	0.000	0.000	0.000	0.000
84	D	86	VAL	0	-0.084	-0.031	35.595	0.044	0.044	0.000	0.000	0.000	0.000
85	D	87	SER	0	-0.051	-0.039	37.499	0.168	0.168	0.000	0.000	0.000	0.000
86	D	88	ILE	0	-0.044	-0.029	34.486	0.146	0.146	0.000	0.000	0.000	0.000
87	D	89	MET	0	-0.061	-0.021	30.068	-0.084	-0.084	0.000	0.000	0.000	0.000
88	D	90	PRO	0	-0.016	0.006	33.626	0.160	0.160	0.000	0.000	0.000	0.000
89	D	91	PHE	0	0.008	0.000	30.000	0.142	0.142	0.000	0.000	0.000	0.000
90	D	92	LYS	1	0.946	0.973	34.645	7.832	7.832	0.000	0.000	0.000	0.000
91	D	93	ILE	0	0.082	0.048	32.724	-0.211	-0.211	0.000	0.000	0.000	0.000
92	D	94	ILE	0	-0.061	-0.027	34.827	0.295	0.295	0.000	0.000	0.000	0.000
93	D	95	ALA	0	0.031	-0.006	35.187	-0.217	-0.217	0.000	0.000	0.000	0.000
94	D	96	ALA	0	-0.051	-0.022	33.183	0.078	0.078	0.000	0.000	0.000	0.000
95	D	97	ASP	-1	-0.902	-0.942	35.207	-7.805	-7.805	0.000	0.000	0.000	0.000
96	D	98	ASN	0	-0.091	-0.050	31.687	0.344	0.344	0.000	0.000	0.000	0.000
97	D	99	GLY	0	0.003	-0.006	35.029	0.076	0.076	0.000	0.000	0.000	0.000
98	D	100	ASP	-1	-0.901	-0.957	30.632	-9.475	-9.475	0.000	0.000	0.000	0.000
99	D	101	ALA	0	0.011	0.004	31.408	0.265	0.265	0.000	0.000	0.000	0.000
100	D	102	TRP	0	-0.022	-0.024	30.024	-0.336	-0.336	0.000	0.000	0.000	0.000
101	D	103	VAL	0	0.017	0.005	28.767	0.173	0.173	0.000	0.000	0.000	0.000
102	D	104	GLU	-1	-1.004	-1.000	31.947	-8.077	-8.077	0.000	0.000	0.000	0.000
103	D	105	VAL	0	0.030	0.029	30.095	0.070	0.070	0.000	0.000	0.000	0.000
104	D	106	LYS	1	0.886	0.939	33.456	8.563	8.563	0.000	0.000	0.000	0.000
105	D	107	GLY	0	0.004	0.006	36.182	0.045	0.045	0.000	0.000	0.000	0.000
106	D	108	GLN	0	-0.015	0.011	30.396	-0.063	-0.063	0.000	0.000	0.000	0.000
107	D	109	LYS	1	0.930	0.958	33.172	8.154	8.154	0.000	0.000	0.000	0.000
108	D	110	MET	0	-0.015	-0.007	27.769	-0.175	-0.175	0.000	0.000	0.000	0.000
109	D	111	ALA	0	0.037	0.025	26.303	0.110	0.110	0.000	0.000	0.000	0.000
110	D	112	PRO	0	0.067	0.029	25.326	-0.377	-0.377	0.000	0.000	0.000	0.000
111	D	113	PRO	0	0.035	0.004	21.712	-0.409	-0.409	0.000	0.000	0.000	0.000
112	D	114	GLN	0	-0.012	-0.010	21.414	-0.287	-0.287	0.000	0.000	0.000	0.000
113	D	115	ILE	0	0.004	0.016	22.491	-0.205	-0.205	0.000	0.000	0.000	0.000
114	D	116	SER	0	0.030	0.012	19.020	-0.367	-0.367	0.000	0.000	0.000	0.000
115	D	117	ALA	0	0.014	0.005	17.229	-0.741	-0.741	0.000	0.000	0.000	0.000
116	D	118	GLU	-1	-0.894	-0.941	17.100	-14.850	-14.850	0.000	0.000	0.000	0.000
117	D	119	VAL	0	-0.011	-0.010	16.039	-0.512	-0.512	0.000	0.000	0.000	0.000
118	D	120	LEU	0	-0.002	-0.003	12.878	-0.974	-0.974	0.000	0.000	0.000	0.000
119	D	121	LYS	1	0.931	0.968	12.647	13.690	13.690	0.000	0.000	0.000	0.000
120	D	122	LYS	1	0.845	0.930	13.384	15.246	15.246	0.000	0.000	0.000	0.000
121	D	123	MET	0	-0.003	0.011	10.687	-0.941	-0.941	0.000	0.000	0.000	0.000
122	D	124	LYS	1	0.873	0.947	8.546	22.294	22.294	0.000	0.000	0.000	0.000
123	D	125	LYS	1	0.883	0.948	8.761	17.901	17.901	0.000	0.000	0.000	0.000
124	D	126	THR	0	-0.017	-0.005	9.848	0.211	0.211	0.000	0.000	0.000	0.000
125	D	127	ALA	0	0.002	-0.020	4.853	-1.085	-1.085	0.000	0.000	0.000	0.000
126	D	128	GLU	-1	-0.862	-0.917	6.202	-28.172	-28.172	0.000	0.000	0.000	0.000
127	D	129	ASP	-1	-0.865	-0.949	7.711	-21.345	-21.345	0.000	0.000	0.000	0.000
128	D	130	TYR	0	-0.112	-0.040	5.555	-0.434	-0.434	0.000	0.000	0.000	0.000
129	D	131	LEU	0	-0.020	-0.033	2.416	-4.892	-3.603	1.582	-0.598	-2.273	-0.012
130	D	132	GLY	0	-0.027	0.013	5.800	0.770	0.770	0.000	0.000	0.000	0.000
131	D	133	GLU	-1	-1.013	-1.009	3.621	-46.108	-45.286	0.018	-0.323	-0.518	-0.002
132	D	134	PRO	0	-0.035	-0.028	6.403	-1.339	-1.339	0.000	0.000	0.000	0.000
133	D	135	VAL	0	0.096	0.047	2.913	-3.200	-2.615	0.063	-0.105	-0.543	0.000
134	D	136	THR	0	-0.014	-0.029	5.179	3.344	3.344	0.000	0.000	0.000	0.000
135	D	137	GLU	-1	-0.971	-0.976	2.945	-36.470	-35.008	0.093	-0.749	-0.806	-0.008
136	D	138	ALA	0	0.005	-0.014	5.607	-3.262	-3.262	0.000	0.000	0.000	0.000
137	D	139	VAL	0	-0.026	0.019	7.572	2.579	2.579	0.000	0.000	0.000	0.000
138	D	140	ILE	0	-0.030	-0.022	9.983	-0.431	-0.431	0.000	0.000	0.000	0.000
139	D	141	THR	0	0.013	-0.001	12.817	0.654	0.654	0.000	0.000	0.000	0.000
140	D	142	VAL	0	-0.019	0.006	15.568	0.493	0.493	0.000	0.000	0.000	0.000
141	D	143	PRO	0	0.085	0.046	19.301	-0.215	-0.215	0.000	0.000	0.000	0.000
142	D	144	ALA	0	0.019	-0.002	22.664	0.152	0.152	0.000	0.000	0.000	0.000
143	D	145	TYR	0	-0.013	0.008	24.139	0.222	0.222	0.000	0.000	0.000	0.000
144	D	146	PHE	0	-0.052	-0.066	21.426	0.175	0.175	0.000	0.000	0.000	0.000
145	D	147	ASN	0	0.064	0.022	25.055	-0.416	-0.416	0.000	0.000	0.000	0.000
146	D	148	ASP	-1	-0.878	-0.959	24.807	-11.540	-11.540	0.000	0.000	0.000	0.000
147	D	149	ALA	0	-0.044	-0.014	24.506	-0.323	-0.323	0.000	0.000	0.000	0.000
148	D	150	GLN	0	0.066	0.069	24.089	-0.491	-0.491	0.000	0.000	0.000	0.000
149	D	151	ARG	1	0.938	0.977	19.965	13.019	13.019	0.000	0.000	0.000	0.000
150	D	152	GLN	0	-0.003	0.006	19.836	-0.908	-0.908	0.000	0.000	0.000	0.000
151	D	153	ALA	0	0.040	0.052	20.546	-0.512	-0.512	0.000	0.000	0.000	0.000
152	D	154	THR	0	-0.043	-0.038	17.291	-0.307	-0.307	0.000	0.000	0.000	0.000
153	D	155	LYS	1	0.903	0.935	15.941	14.294	14.294	0.000	0.000	0.000	0.000
154	D	156	ASP	-1	-0.884	-0.955	16.946	-13.475	-13.475	0.000	0.000	0.000	0.000
155	D	157	ALA	0	-0.006	-0.007	17.617	-0.157	-0.157	0.000	0.000	0.000	0.000
156	D	158	GLY	0	0.057	0.032	14.372	-0.394	-0.394	0.000	0.000	0.000	0.000
157	D	159	ARG	1	0.963	0.985	12.681	16.818	16.818	0.000	0.000	0.000	0.000
158	D	160	ILE	0	-0.030	-0.016	15.900	-0.114	-0.114	0.000	0.000	0.000	0.000
159	D	161	ALA	0	-0.044	-0.018	14.039	0.419	0.419	0.000	0.000	0.000	0.000
160	D	162	GLY	0	-0.059	-0.022	12.808	-0.860	-0.860	0.000	0.000	0.000	0.000
161	D	163	LEU	0	-0.024	-0.015	8.408	-1.551	-1.551	0.000	0.000	0.000	0.000
162	D	164	GLU	-1	-1.010	-1.014	8.735	-19.997	-19.997	0.000	0.000	0.000	0.000
163	D	165	VAL	0	0.010	-0.008	9.159	-1.688	-1.688	0.000	0.000	0.000	0.000
164	D	166	LYS	1	0.921	0.982	6.621	26.305	26.305	0.000	0.000	0.000	0.000
165	D	167	ARG	1	0.888	0.925	9.878	20.551	20.551	0.000	0.000	0.000	0.000
166	D	168	ILE	0	-0.024	0.008	12.693	-1.075	-1.075	0.000	0.000	0.000	0.000
167	D	169	ILE	0	-0.012	-0.002	13.175	1.017	1.017	0.000	0.000	0.000	0.000
168	D	170	ASN	0	0.088	0.025	16.206	-0.095	-0.095	0.000	0.000	0.000	0.000
169	D	171	GLU	-1	-0.857	-0.932	17.785	-14.959	-14.959	0.000	0.000	0.000	0.000
170	D	172	PRO	0	0.030	0.007	18.847	-0.490	-0.490	0.000	0.000	0.000	0.000
171	D	173	THR	0	0.021	0.005	17.853	0.016	0.016	0.000	0.000	0.000	0.000
172	D	174	ALA	0	-0.026	-0.003	15.106	-0.564	-0.564	0.000	0.000	0.000	0.000
173	D	175	ALA	0	0.045	0.027	15.576	-1.017	-1.017	0.000	0.000	0.000	0.000
174	D	176	ALA	0	0.029	0.011	18.043	-0.059	-0.059	0.000	0.000	0.000	0.000
175	D	177	LEU	0	0.005	-0.028	13.982	-0.312	-0.312	0.000	0.000	0.000	0.000
176	D	178	ALA	0	-0.071	-0.026	13.961	-1.004	-1.004	0.000	0.000	0.000	0.000
177	D	179	TYR	0	-0.074	-0.018	15.026	-0.188	-0.188	0.000	0.000	0.000	0.000
178	D	180	GLY	0	0.001	-0.003	17.183	-0.157	-0.157	0.000	0.000	0.000	0.000
179	D	181	LEU	0	-0.169	-0.067	18.115	0.705	0.705	0.000	0.000	0.000	0.000
180	D	182	ASP	-1	-0.803	-0.898	16.084	-18.388	-18.388	0.000	0.000	0.000	0.000
181	D	183	LYS	1	0.905	0.949	17.652	16.775	16.775	0.000	0.000	0.000	0.000
182	D	184	GLY	0	0.098	-0.038	21.105	0.399	0.399	0.000	0.000	0.000	0.000
183	D	185	THR	0	-0.129	-0.093	24.634	-0.116	-0.116	0.000	0.000	0.000	0.000
184	D	186	GLY	0	-0.069	0.032	26.773	-0.215	-0.215	0.000	0.000	0.000	0.000
185	D	187	ASN	0	0.042	0.039	27.909	-0.107	-0.107	0.000	0.000	0.000	0.000
186	D	188	ARG	1	0.897	0.965	22.338	13.150	13.150	0.000	0.000	0.000	0.000
187	D	189	THR	0	-0.015	-0.050	27.393	-0.269	-0.269	0.000	0.000	0.000	0.000
188	D	190	ILE	0	-0.020	-0.026	22.892	0.045	0.045	0.000	0.000	0.000	0.000
189	D	191	ALA	0	0.008	0.005	26.872	0.150	0.150	0.000	0.000	0.000	0.000
190	D	192	VAL	0	-0.047	-0.028	22.276	-0.106	-0.106	0.000	0.000	0.000	0.000
191	D	193	TYR	0	-0.019	-0.039	25.493	0.229	0.229	0.000	0.000	0.000	0.000
192	D	194	ASP	-1	-0.850	-0.941	23.034	-13.365	-13.365	0.000	0.000	0.000	0.000
193	D	195	LEU	0	-0.033	0.021	25.964	0.423	0.423	0.000	0.000	0.000	0.000
194	D	196	GLY	0	0.087	0.031	25.311	-0.377	-0.377	0.000	0.000	0.000	0.000
195	D	197	GLY	0	-0.069	-0.048	25.323	0.396	0.396	0.000	0.000	0.000	0.000
196	D	198	GLY	0	0.061	0.023	27.051	0.350	0.350	0.000	0.000	0.000	0.000
197	D	199	THR	0	-0.032	-0.003	26.002	0.280	0.280	0.000	0.000	0.000	0.000
198	D	200	PHE	0	-0.003	0.002	27.585	-0.264	-0.264	0.000	0.000	0.000	0.000
199	D	201	ASP	-1	-0.841	-0.916	25.981	-10.952	-10.952	0.000	0.000	0.000	0.000
200	D	202	ILE	0	-0.086	-0.039	27.279	-0.334	-0.334	0.000	0.000	0.000	0.000
201	D	203	SER	0	0.001	-0.019	25.544	0.034	0.034	0.000	0.000	0.000	0.000
202	D	204	ILE	0	-0.013	0.005	27.377	-0.247	-0.247	0.000	0.000	0.000	0.000
203	D	205	ILE	0	-0.061	-0.022	23.357	0.004	0.004	0.000	0.000	0.000	0.000
204	D	206	GLU	-1	-0.733	-0.825	26.780	-10.061	-10.061	0.000	0.000	0.000	0.000
205	D	207	ILE	0	-0.086	-0.040	22.144	-0.302	-0.302	0.000	0.000	0.000	0.000
206	D	208	ASP	-1	-0.869	-0.943	24.928	-10.445	-10.445	0.000	0.000	0.000	0.000
207	D	209	GLH	0	-0.035	-0.069	23.379	-0.524	-0.524	0.000	0.000	0.000	0.000
208	D	210	VAL	0	-0.025	-0.016	26.483	-0.040	-0.040	0.000	0.000	0.000	0.000
209	D	211	ASP	-1	-0.926	-0.957	29.407	-9.709	-9.709	0.000	0.000	0.000	0.000
210	D	212	GLY	0	-0.088	-0.046	27.584	0.003	0.003	0.000	0.000	0.000	0.000
211	D	213	GLU	-1	-0.876	-0.908	20.708	-14.909	-14.909	0.000	0.000	0.000	0.000
212	D	214	LYN	0	-0.015	0.009	17.159	-0.019	-0.019	0.000	0.000	0.000	0.000
213	D	215	THR	0	-0.033	0.011	21.125	-0.825	-0.825	0.000	0.000	0.000	0.000
214	D	216	PHE	0	-0.048	-0.039	18.566	-0.262	-0.262	0.000	0.000	0.000	0.000
215	D	217	GLU	-1	-0.980	-0.989	23.276	-10.430	-10.430	0.000	0.000	0.000	0.000
216	D	218	VAL	0	-0.045	-0.033	24.868	0.081	0.081	0.000	0.000	0.000	0.000
217	D	219	LEU	0	0.031	0.033	27.242	0.241	0.241	0.000	0.000	0.000	0.000
218	D	220	ALA	0	0.001	-0.001	30.241	0.367	0.367	0.000	0.000	0.000	0.000
219	D	221	THR	0	-0.059	-0.036	27.239	-0.443	-0.443	0.000	0.000	0.000	0.000
220	D	222	ASN	0	-0.042	-0.016	30.386	0.277	0.277	0.000	0.000	0.000	0.000
221	D	223	GLY	0	0.028	0.028	30.670	-0.318	-0.318	0.000	0.000	0.000	0.000
222	D	224	ASP	-1	-0.896	-0.923	31.689	-8.489	-8.489	0.000	0.000	0.000	0.000
223	D	225	THR	0	-0.026	-0.023	30.928	-0.384	-0.384	0.000	0.000	0.000	0.000
224	D	226	HIS	0	-0.068	-0.053	31.949	-0.289	-0.289	0.000	0.000	0.000	0.000
225	D	227	LEU	0	-0.014	-0.027	32.250	0.317	0.317	0.000	0.000	0.000	0.000
226	D	228	GLY	0	0.072	0.041	30.049	-0.306	-0.306	0.000	0.000	0.000	0.000
227	D	229	GLY	0	0.028	0.008	29.612	0.320	0.320	0.000	0.000	0.000	0.000
228	D	230	GLU	-1	-0.913	-0.942	30.544	-9.486	-9.486	0.000	0.000	0.000	0.000
229	D	231	ASP	-1	-0.891	-0.960	32.293	-8.599	-8.599	0.000	0.000	0.000	0.000
230	D	232	PHE	0	-0.069	-0.072	33.673	0.280	0.280	0.000	0.000	0.000	0.000
231	D	233	ASP	-1	-0.867	-0.943	33.115	-9.323	-9.323	0.000	0.000	0.000	0.000
232	D	234	SER	0	-0.059	-0.034	35.853	0.302	0.302	0.000	0.000	0.000	0.000
233	D	235	ARG	1	0.889	0.977	38.572	8.026	8.026	0.000	0.000	0.000	0.000
234	D	236	LEU	0	0.012	0.013	38.256	0.242	0.242	0.000	0.000	0.000	0.000
235	D	237	ILE	0	0.027	0.010	37.440	0.212	0.212	0.000	0.000	0.000	0.000
236	D	238	ASN	0	-0.023	-0.032	41.271	0.381	0.381	0.000	0.000	0.000	0.000
237	D	239	TYR	0	-0.022	0.009	43.879	0.113	0.113	0.000	0.000	0.000	0.000
238	D	240	LEU	0	0.007	-0.001	42.276	0.184	0.184	0.000	0.000	0.000	0.000
239	D	241	VAL	0	-0.041	-0.016	44.882	0.145	0.145	0.000	0.000	0.000	0.000
240	D	242	GLU	-1	-0.862	-0.932	47.465	-6.052	-6.052	0.000	0.000	0.000	0.000
241	D	243	GLU	-1	-0.908	-0.956	48.931	-6.184	-6.184	0.000	0.000	0.000	0.000
242	D	244	PHE	0	0.003	-0.002	49.585	0.128	0.128	0.000	0.000	0.000	0.000
243	D	245	LYS	1	0.826	0.911	51.515	6.212	6.212	0.000	0.000	0.000	0.000
244	D	246	LYS	1	0.901	0.956	53.706	6.069	6.069	0.000	0.000	0.000	0.000
245	D	247	ASP	-1	-0.900	-0.955	53.288	-5.864	-5.864	0.000	0.000	0.000	0.000
246	D	248	GLN	0	-0.096	-0.067	53.165	0.148	0.148	0.000	0.000	0.000	0.000
247	D	249	GLY	0	-0.008	0.016	56.694	0.054	0.054	0.000	0.000	0.000	0.000
248	D	250	ILE	0	-0.060	-0.030	52.708	0.025	0.025	0.000	0.000	0.000	0.000
249	D	251	ASP	-1	-0.827	-0.928	50.695	-6.399	-6.399	0.000	0.000	0.000	0.000
250	D	252	LEU	0	0.004	-0.004	47.099	-0.005	-0.005	0.000	0.000	0.000	0.000
251	D	253	ARG	1	0.913	0.940	46.042	6.646	6.646	0.000	0.000	0.000	0.000
252	D	254	ASN	0	-0.072	-0.036	47.066	-0.132	-0.132	0.000	0.000	0.000	0.000
253	D	255	ASP	-1	-0.828	-0.921	47.157	-6.718	-6.718	0.000	0.000	0.000	0.000
254	D	256	PRO	0	0.026	0.012	43.789	-0.159	-0.159	0.000	0.000	0.000	0.000
255	D	257	LEU	0	-0.011	-0.001	42.600	-0.203	-0.203	0.000	0.000	0.000	0.000
256	D	258	ALA	0	0.013	-0.003	42.926	-0.168	-0.168	0.000	0.000	0.000	0.000
257	D	259	MET	0	-0.030	0.009	42.299	-0.148	-0.148	0.000	0.000	0.000	0.000
258	D	260	GLN	0	-0.038	-0.007	35.421	-0.027	-0.027	0.000	0.000	0.000	0.000
259	D	261	ARG	1	0.862	0.904	38.263	6.998	6.998	0.000	0.000	0.000	0.000
260	D	262	LEU	0	-0.015	-0.011	39.727	-0.120	-0.120	0.000	0.000	0.000	0.000
261	D	263	LYS	1	0.924	0.956	33.868	8.852	8.852	0.000	0.000	0.000	0.000
262	D	264	GLU	-1	-0.856	-0.920	34.554	-9.343	-9.343	0.000	0.000	0.000	0.000
263	D	265	ALA	0	-0.004	0.009	35.656	-0.149	-0.149	0.000	0.000	0.000	0.000
264	D	266	ALA	0	-0.023	-0.006	37.793	-0.039	-0.039	0.000	0.000	0.000	0.000
265	D	267	GLU	-1	-0.866	-0.933	32.628	-9.742	-9.742	0.000	0.000	0.000	0.000
266	D	268	LYS	1	0.868	0.933	33.322	8.640	8.640	0.000	0.000	0.000	0.000
267	D	269	ALA	0	-0.017	-0.012	34.385	-0.049	-0.049	0.000	0.000	0.000	0.000
268	D	270	LYS	1	0.869	0.918	30.513	9.976	9.976	0.000	0.000	0.000	0.000
269	D	271	ILE	0	-0.041	-0.013	28.564	-0.114	-0.114	0.000	0.000	0.000	0.000
270	D	272	GLU	-1	-0.843	-0.926	32.341	-8.976	-8.976	0.000	0.000	0.000	0.000
271	D	273	LEU	0	-0.073	-0.028	34.575	0.117	0.117	0.000	0.000	0.000	0.000
272	D	274	SER	0	-0.009	-0.021	32.292	0.097	0.097	0.000	0.000	0.000	0.000
273	D	275	SER	0	-0.042	-0.016	32.170	-0.302	-0.302	0.000	0.000	0.000	0.000
274	D	276	ALA	0	-0.014	0.009	34.093	0.128	0.128	0.000	0.000	0.000	0.000
275	D	277	GLN	0	0.007	-0.012	37.743	0.041	0.041	0.000	0.000	0.000	0.000
276	D	278	GLN	0	-0.029	-0.015	41.002	0.259	0.259	0.000	0.000	0.000	0.000
277	D	279	THR	0	-0.008	0.014	38.749	-0.037	-0.037	0.000	0.000	0.000	0.000
278	D	280	ASP	-1	-0.888	-0.960	41.406	-6.874	-6.874	0.000	0.000	0.000	0.000
279	D	281	VAL	0	-0.030	0.003	41.530	-0.150	-0.150	0.000	0.000	0.000	0.000
280	D	282	ASN	0	-0.013	-0.019	42.994	0.254	0.254	0.000	0.000	0.000	0.000
281	D	283	LEU	0	-0.037	-0.019	41.712	-0.167	-0.167	0.000	0.000	0.000	0.000
282	D	284	PRO	0	0.064	0.035	45.125	0.164	0.164	0.000	0.000	0.000	0.000
283	D	285	TYR	0	0.025	-0.011	47.479	-0.049	-0.049	0.000	0.000	0.000	0.000
284	D	286	ILE	0	-0.065	0.001	45.551	-0.077	-0.077	0.000	0.000	0.000	0.000
285	D	287	THR	0	0.045	0.014	48.355	-0.019	-0.019	0.000	0.000	0.000	0.000
286	D	288	ALA	0	-0.033	-0.028	51.160	0.043	0.043	0.000	0.000	0.000	0.000
287	D	289	ASP	-1	-0.784	-0.854	54.834	-5.478	-5.478	0.000	0.000	0.000	0.000
288	D	290	ALA	0	-0.008	-0.004	57.976	0.039	0.039	0.000	0.000	0.000	0.000
289	D	291	THR	0	-0.116	-0.071	60.238	0.071	0.071	0.000	0.000	0.000	0.000
290	D	292	GLY	0	0.029	0.022	59.606	0.004	0.004	0.000	0.000	0.000	0.000
291	D	293	PRO	0	-0.048	-0.044	54.625	-0.061	-0.061	0.000	0.000	0.000	0.000
292	D	294	LYS	1	0.918	0.973	53.190	5.676	5.676	0.000	0.000	0.000	0.000
293	D	295	HIS	0	0.009	0.008	50.545	-0.210	-0.210	0.000	0.000	0.000	0.000
294	D	296	MET	0	0.023	0.016	44.296	0.101	0.101	0.000	0.000	0.000	0.000
295	D	297	ASN	0	-0.019	-0.007	47.562	-0.145	-0.145	0.000	0.000	0.000	0.000
296	D	298	ILE	0	0.015	0.026	45.984	0.128	0.128	0.000	0.000	0.000	0.000
297	D	299	LYS	1	0.983	1.001	45.690	6.599	6.599	0.000	0.000	0.000	0.000
298	D	300	VAL	0	-0.014	0.001	41.657	0.093	0.093	0.000	0.000	0.000	0.000
299	D	301	THR	0	0.022	-0.019	42.702	-0.059	-0.059	0.000	0.000	0.000	0.000
300	D	302	ARG	1	0.967	0.973	35.237	8.648	8.648	0.000	0.000	0.000	0.000
301	D	303	ALA	0	0.022	0.005	40.576	-0.032	-0.032	0.000	0.000	0.000	0.000
302	D	304	LYS	1	0.963	0.998	43.505	6.672	6.672	0.000	0.000	0.000	0.000
303	D	305	LEU	0	0.065	0.027	36.497	0.041	0.041	0.000	0.000	0.000	0.000
304	D	306	GLU	-1	-0.897	-0.966	39.082	-7.984	-7.984	0.000	0.000	0.000	0.000
305	D	307	SER	0	-0.034	-0.022	40.721	0.066	0.066	0.000	0.000	0.000	0.000
306	D	308	LEU	0	-0.097	-0.050	41.788	0.089	0.089	0.000	0.000	0.000	0.000
307	D	309	VAL	0	-0.025	-0.011	37.190	-0.010	-0.010	0.000	0.000	0.000	0.000
308	D	310	GLU	-1	-0.811	-0.919	38.906	-7.800	-7.800	0.000	0.000	0.000	0.000
309	D	311	ASP	-1	-0.911	-0.969	40.280	-7.613	-7.613	0.000	0.000	0.000	0.000
310	D	312	LEU	0	-0.006	0.006	36.802	-0.051	-0.051	0.000	0.000	0.000	0.000
311	D	313	VAL	0	0.030	0.015	35.369	-0.236	-0.236	0.000	0.000	0.000	0.000
312	D	314	ASN	0	-0.029	-0.024	36.834	-0.191	-0.191	0.000	0.000	0.000	0.000
313	D	315	ARG	1	0.960	0.987	37.567	8.069	8.069	0.000	0.000	0.000	0.000
314	D	316	SER	0	-0.023	0.024	33.474	-0.118	-0.118	0.000	0.000	0.000	0.000
315	D	317	ILE	0	0.048	0.006	35.001	-0.060	-0.060	0.000	0.000	0.000	0.000
316	D	318	GLU	-1	-0.871	-0.941	36.863	-7.440	-7.440	0.000	0.000	0.000	0.000
317	D	319	LEU	0	-0.015	-0.004	34.725	0.095	0.095	0.000	0.000	0.000	0.000
318	D	320	LEU	0	0.011	0.005	32.168	-0.161	-0.161	0.000	0.000	0.000	0.000
319	D	321	LYS	1	0.814	0.921	35.334	7.553	7.553	0.000	0.000	0.000	0.000
320	D	322	VAL	0	0.008	-0.009	37.141	0.034	0.034	0.000	0.000	0.000	0.000
321	D	323	ALA	0	0.012	0.023	33.160	-0.023	-0.023	0.000	0.000	0.000	0.000
322	D	324	LEU	0	0.017	0.000	34.027	-0.133	-0.133	0.000	0.000	0.000	0.000
323	D	325	GLN	0	-0.082	-0.038	36.633	0.146	0.146	0.000	0.000	0.000	0.000
324	D	326	ASP	-1	-0.930	-0.960	36.431	-8.046	-8.046	0.000	0.000	0.000	0.000
325	D	327	ALA	0	-0.033	-0.014	34.250	-0.020	-0.020	0.000	0.000	0.000	0.000
326	D	328	GLY	0	-0.039	-0.010	36.287	-0.015	-0.015	0.000	0.000	0.000	0.000
327	D	329	LEU	0	0.019	0.005	34.185	0.040	0.040	0.000	0.000	0.000	0.000
328	D	330	SER	0	-0.065	-0.031	38.276	0.093	0.093	0.000	0.000	0.000	0.000
329	D	331	VAL	0	-0.021	-0.017	35.944	-0.177	-0.177	0.000	0.000	0.000	0.000
330	D	332	SER	0	-0.055	-0.040	35.486	-0.160	-0.160	0.000	0.000	0.000	0.000
331	D	333	ASP	-1	-0.829	-0.892	35.333	-8.458	-8.458	0.000	0.000	0.000	0.000
332	D	334	ILE	0	-0.052	-0.004	30.465	-0.251	-0.251	0.000	0.000	0.000	0.000
333	D	335	ASP	-1	-0.839	-0.929	29.423	-9.864	-9.864	0.000	0.000	0.000	0.000
334	D	336	ASP	-1	-0.948	-0.978	25.916	-12.028	-12.028	0.000	0.000	0.000	0.000
335	D	337	VAL	0	-0.001	0.022	27.426	0.014	0.014	0.000	0.000	0.000	0.000
336	D	338	ILE	0	-0.038	-0.009	21.012	-0.178	-0.178	0.000	0.000	0.000	0.000
337	D	339	LEU	0	-0.012	-0.011	24.224	0.328	0.328	0.000	0.000	0.000	0.000
338	D	340	VAL	0	-0.036	-0.015	20.275	-0.723	-0.723	0.000	0.000	0.000	0.000
339	D	341	GLY	0	0.103	0.040	22.438	0.380	0.380	0.000	0.000	0.000	0.000
340	D	342	GLY	0	-0.033	-0.012	22.959	0.547	0.547	0.000	0.000	0.000	0.000
341	D	343	GLN	0	0.141	0.088	24.621	0.147	0.147	0.000	0.000	0.000	0.000
342	D	344	THR	0	-0.080	-0.057	25.386	0.461	0.461	0.000	0.000	0.000	0.000
343	D	345	ARG	1	0.843	0.916	21.623	13.585	13.585	0.000	0.000	0.000	0.000
344	D	346	MET	0	-0.055	0.003	28.321	0.326	0.326	0.000	0.000	0.000	0.000
345	D	347	PRO	0	-0.009	-0.021	32.021	0.036	0.036	0.000	0.000	0.000	0.000
346	D	348	MET	0	0.032	0.040	34.001	-0.030	-0.030	0.000	0.000	0.000	0.000
347	D	349	VAL	0	0.026	0.031	30.936	0.163	0.163	0.000	0.000	0.000	0.000
348	D	350	GLN	0	0.030	0.000	29.190	-0.349	-0.349	0.000	0.000	0.000	0.000
349	D	351	LYS	1	0.961	0.983	32.012	8.054	8.054	0.000	0.000	0.000	0.000
350	D	352	LYS	1	0.843	0.912	35.559	7.857	7.857	0.000	0.000	0.000	0.000
351	D	353	VAL	0	0.047	0.035	30.944	0.146	0.146	0.000	0.000	0.000	0.000
352	D	354	ALA	0	0.013	-0.004	33.604	0.018	0.018	0.000	0.000	0.000	0.000
353	D	355	GLU	-1	-1.001	-0.995	34.508	-7.741	-7.741	0.000	0.000	0.000	0.000
354	D	356	PHE	0	-0.073	-0.036	35.733	0.277	0.277	0.000	0.000	0.000	0.000
355	D	357	PHE	0	0.091	0.010	31.462	0.028	0.028	0.000	0.000	0.000	0.000
356	D	358	GLY	0	-0.056	0.003	35.593	-0.021	-0.021	0.000	0.000	0.000	0.000
357	D	359	LYS	1	0.840	0.934	31.490	9.547	9.547	0.000	0.000	0.000	0.000
358	D	360	GLU	-1	-0.956	-0.991	31.479	-9.431	-9.431	0.000	0.000	0.000	0.000
359	D	361	PRO	0	0.018	0.005	28.403	-0.251	-0.251	0.000	0.000	0.000	0.000
360	D	362	ARG	1	0.943	0.984	20.787	13.897	13.897	0.000	0.000	0.000	0.000
361	D	363	LYS	1	0.942	0.954	23.090	12.120	12.120	0.000	0.000	0.000	0.000
362	D	364	ASP	-1	-1.009	-1.007	20.837	-15.045	-15.045	0.000	0.000	0.000	0.000
363	D	365	VAL	0	0.034	0.023	16.045	-0.570	-0.570	0.000	0.000	0.000	0.000
364	D	366	ASN	0	-0.004	0.000	17.318	1.418	1.418	0.000	0.000	0.000	0.000
365	D	367	PRO	0	0.031	0.004	18.407	-0.501	-0.501	0.000	0.000	0.000	0.000
366	D	368	ASP	-1	-0.859	-0.932	19.096	-15.140	-15.140	0.000	0.000	0.000	0.000
367	D	369	GLU	-1	-0.862	-0.934	14.297	-20.481	-20.481	0.000	0.000	0.000	0.000
368	D	370	ALA	0	-0.018	-0.004	14.147	-1.357	-1.357	0.000	0.000	0.000	0.000
369	D	371	VAL	0	0.072	0.039	14.390	-1.351	-1.351	0.000	0.000	0.000	0.000
370	D	372	ALA	0	0.035	-0.009	12.109	-0.709	-0.709	0.000	0.000	0.000	0.000
371	D	373	ILE	0	-0.013	-0.011	10.142	-2.552	-2.552	0.000	0.000	0.000	0.000
372	D	374	GLY	0	0.005	0.008	10.373	-1.601	-1.601	0.000	0.000	0.000	0.000
373	D	375	ALA	0	-0.036	-0.038	10.633	-0.970	-0.970	0.000	0.000	0.000	0.000
374	D	376	ALA	0	-0.031	-0.016	6.179	-1.650	-1.650	0.000	0.000	0.000	0.000
375	D	377	VAL	0	0.052	-0.002	6.584	-4.341	-4.341	0.000	0.000	0.000	0.000
376	D	378	GLN	0	-0.036	0.019	8.899	1.141	1.141	0.000	0.000	0.000	0.000
377	D	379	GLY	0	-0.028	-0.040	7.418	0.586	0.586	0.000	0.000	0.000	0.000
378	D	380	GLY	0	0.059	0.020	5.729	-3.088	-3.088	0.000	0.000	0.000	0.000
379	D	381	VAL	0	-0.076	-0.042	6.780	1.012	1.012	0.000	0.000	0.000	0.000
380	D	382	LEU	0	-0.011	0.015	7.978	2.428	2.428	0.000	0.000	0.000	0.000
381	D	383	THR	0	-0.044	-0.004	6.241	1.911	1.911	0.000	0.000	0.000	0.000

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