FMO DATABASE

FMODB ID: YVY92

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6020618.577308
FMO2-HF: Nuclear repulsion	5876021.756574
FMO2-HF: Total energy	-144596.820734
FMO2-MP2: Total energy	-145021.369125

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.
-274.379	-264.413	11.796	-8.62	-13.142	-0.082

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 : 0.955 / q_NPA : 0.980

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	0.009	2.842	-1.213	3.337	0.260	-2.233	-2.577	0.000
4	D	6	GLY	0	0.005	0.014	4.016	3.811	3.911	0.002	-0.033	-0.068	0.000
5	D	7	ILE	0	-0.054	-0.042	7.339	0.284	0.284	0.000	0.000	0.000	0.000
6	D	8	ASP	-1	-0.795	-0.894	10.410	-16.402	-16.402	0.000	0.000	0.000	0.000
7	D	9	LEU	0	-0.015	-0.003	13.943	0.374	0.374	0.000	0.000	0.000	0.000
8	D	10	GLY	0	0.079	0.012	16.314	0.788	0.788	0.000	0.000	0.000	0.000
9	D	11	THR	0	-0.017	-0.020	19.349	0.036	0.036	0.000	0.000	0.000	0.000
10	D	12	THR	0	0.013	-0.002	22.736	0.334	0.334	0.000	0.000	0.000	0.000
11	D	13	ASN	0	-0.039	-0.026	19.857	0.555	0.555	0.000	0.000	0.000	0.000
12	D	14	SER	0	-0.006	0.029	15.510	0.271	0.271	0.000	0.000	0.000	0.000
13	D	15	CYS	0	-0.044	-0.005	13.726	-0.260	-0.260	0.000	0.000	0.000	0.000
14	D	16	VAL	0	0.038	0.005	7.822	-0.034	-0.034	0.000	0.000	0.000	0.000
15	D	17	ALA	0	0.030	0.015	7.721	0.064	0.064	0.000	0.000	0.000	0.000
16	D	18	ILE	0	0.027	0.022	2.559	-4.240	-2.793	0.860	-0.422	-1.885	-0.002
17	D	19	MET	0	-0.014	0.018	3.264	2.643	3.607	0.030	-0.353	-0.641	-0.002
18	D	20	ASP	-1	-0.827	-0.876	1.879	-88.046	-87.786	6.493	-3.668	-3.085	-0.056
19	D	21	GLY	0	0.012	-0.005	3.251	12.322	12.544	0.005	-0.050	-0.178	0.000
20	D	22	THR	0	0.002	-0.016	5.274	-1.041	-1.003	-0.001	0.000	-0.037	0.000
21	D	23	THR	0	-0.086	-0.037	7.252	4.243	4.243	0.000	0.000	0.000	0.000
22	D	24	PRO	0	0.085	0.034	6.637	-5.393	-5.393	0.000	0.000	0.000	0.000
23	D	25	ARG	1	0.826	0.903	6.300	37.397	37.397	0.000	0.000	0.000	0.000
24	D	26	VAL	0	-0.012	-0.008	7.688	-2.742	-2.742	0.000	0.000	0.000	0.000
25	D	27	LEU	0	-0.040	-0.001	6.095	0.808	0.808	0.000	0.000	0.000	0.000
26	D	28	GLU	-1	-0.869	-0.940	10.335	-17.947	-17.947	0.000	0.000	0.000	0.000
27	D	29	ASN	0	-0.076	-0.048	13.058	-0.606	-0.606	0.000	0.000	0.000	0.000
28	D	30	ALA	0	0.026	0.008	14.761	0.000	0.000	0.000	0.000	0.000	0.000
29	D	31	GLU	-1	-0.922	-0.955	16.957	-14.739	-14.739	0.000	0.000	0.000	0.000
30	D	32	GLY	0	0.035	0.043	17.630	0.673	0.673	0.000	0.000	0.000	0.000
31	D	33	ASP	-1	-0.909	-0.937	17.851	-14.310	-14.310	0.000	0.000	0.000	0.000
32	D	34	ARG	1	0.894	0.935	14.380	19.594	19.594	0.000	0.000	0.000	0.000
33	D	35	THR	0	-0.003	-0.009	15.115	-0.645	-0.645	0.000	0.000	0.000	0.000
34	D	36	THR	0	0.041	0.018	16.414	0.733	0.733	0.000	0.000	0.000	0.000
35	D	37	PRO	0	-0.056	-0.026	18.420	0.011	0.011	0.000	0.000	0.000	0.000
36	D	38	SER	0	0.017	0.010	19.397	-0.192	-0.192	0.000	0.000	0.000	0.000
37	D	39	ILE	0	-0.059	-0.030	21.433	0.562	0.562	0.000	0.000	0.000	0.000
38	D	40	ILE	0	0.013	0.002	21.533	-0.519	-0.519	0.000	0.000	0.000	0.000
39	D	41	ALA	0	-0.028	0.000	24.847	0.391	0.391	0.000	0.000	0.000	0.000
40	D	42	TYR	0	-0.003	-0.004	25.325	-0.195	-0.195	0.000	0.000	0.000	0.000
41	D	43	THR	0	0.022	0.004	29.838	0.342	0.342	0.000	0.000	0.000	0.000
42	D	44	GLN	0	0.058	0.029	31.914	0.023	0.023	0.000	0.000	0.000	0.000
43	D	45	ASP	-1	-0.933	-0.976	34.053	-8.361	-8.361	0.000	0.000	0.000	0.000
44	D	46	GLY	0	-0.028	-0.003	31.964	-0.019	-0.019	0.000	0.000	0.000	0.000
45	D	47	GLU	-1	-0.939	-0.961	27.976	-10.818	-10.818	0.000	0.000	0.000	0.000
46	D	48	THR	0	-0.017	-0.023	23.884	0.346	0.346	0.000	0.000	0.000	0.000
47	D	49	LEU	0	-0.011	0.020	23.938	-0.586	-0.586	0.000	0.000	0.000	0.000
48	D	50	VAL	0	0.074	0.008	19.292	0.066	0.066	0.000	0.000	0.000	0.000
49	D	51	GLY	0	-0.002	0.008	21.051	-0.378	-0.378	0.000	0.000	0.000	0.000
50	D	52	GLN	0	0.041	0.012	21.948	1.135	1.135	0.000	0.000	0.000	0.000
51	D	53	PRO	0	-0.010	-0.006	22.784	0.597	0.597	0.000	0.000	0.000	0.000
52	D	54	ALA	0	0.055	0.030	25.046	0.463	0.463	0.000	0.000	0.000	0.000
53	D	55	LYS	1	0.933	0.972	25.992	11.764	11.764	0.000	0.000	0.000	0.000
54	D	56	ARG	1	0.916	0.944	25.725	11.752	11.752	0.000	0.000	0.000	0.000
55	D	57	GLN	0	-0.011	0.006	29.972	0.478	0.478	0.000	0.000	0.000	0.000
56	D	58	ALA	0	0.042	0.018	31.133	0.214	0.214	0.000	0.000	0.000	0.000
57	D	59	VAL	0	0.022	0.017	32.839	0.211	0.211	0.000	0.000	0.000	0.000
58	D	60	THR	0	-0.028	-0.025	35.313	0.155	0.155	0.000	0.000	0.000	0.000
59	D	61	ASN	0	-0.083	-0.045	32.753	0.369	0.369	0.000	0.000	0.000	0.000
60	D	62	PRO	0	0.059	0.056	34.088	-0.264	-0.264	0.000	0.000	0.000	0.000
61	D	63	GLN	0	0.003	-0.014	34.409	-0.144	-0.144	0.000	0.000	0.000	0.000
62	D	64	ASN	0	-0.052	-0.022	32.603	-0.028	-0.028	0.000	0.000	0.000	0.000
63	D	65	THR	0	0.020	0.003	28.940	-0.389	-0.389	0.000	0.000	0.000	0.000
64	D	66	LEU	0	-0.004	0.014	27.123	0.150	0.150	0.000	0.000	0.000	0.000
65	D	67	PHE	0	0.035	-0.003	26.063	-0.408	-0.408	0.000	0.000	0.000	0.000
66	D	68	ALA	0	0.061	0.029	25.807	0.262	0.262	0.000	0.000	0.000	0.000
67	D	69	ILE	0	0.045	0.024	24.155	0.237	0.237	0.000	0.000	0.000	0.000
68	D	70	LYS	1	0.847	0.928	19.555	14.298	14.298	0.000	0.000	0.000	0.000
69	D	71	ARG	1	0.868	0.939	24.223	9.921	9.921	0.000	0.000	0.000	0.000
70	D	72	LEU	0	-0.032	-0.023	27.022	0.382	0.382	0.000	0.000	0.000	0.000
71	D	73	ILE	0	-0.053	-0.023	21.694	0.141	0.141	0.000	0.000	0.000	0.000
72	D	74	GLY	0	0.043	0.002	25.267	0.024	0.024	0.000	0.000	0.000	0.000
73	D	75	ARG	1	0.801	0.899	26.727	9.818	9.818	0.000	0.000	0.000	0.000
74	D	76	ARG	1	0.969	0.989	30.452	8.247	8.247	0.000	0.000	0.000	0.000
75	D	77	PHE	0	-0.060	-0.024	33.722	0.085	0.085	0.000	0.000	0.000	0.000
76	D	78	GLN	0	-0.046	-0.015	35.952	0.077	0.077	0.000	0.000	0.000	0.000
77	D	79	ASP	-1	-0.760	-0.901	33.459	-9.118	-9.118	0.000	0.000	0.000	0.000
78	D	80	GLU	-1	-0.886	-0.911	36.803	-7.749	-7.749	0.000	0.000	0.000	0.000
79	D	81	GLU	-1	-0.762	-0.896	31.420	-9.067	-9.067	0.000	0.000	0.000	0.000
80	D	82	VAL	0	0.033	0.022	32.219	0.065	0.065	0.000	0.000	0.000	0.000
81	D	83	GLN	0	-0.011	-0.005	34.540	0.019	0.019	0.000	0.000	0.000	0.000
82	D	84	ARG	1	0.776	0.883	33.992	8.658	8.658	0.000	0.000	0.000	0.000
83	D	85	ASP	-1	-0.815	-0.909	32.233	-9.198	-9.198	0.000	0.000	0.000	0.000
84	D	86	VAL	0	-0.081	-0.024	35.688	0.045	0.045	0.000	0.000	0.000	0.000
85	D	87	SER	0	-0.041	-0.025	37.601	0.179	0.179	0.000	0.000	0.000	0.000
86	D	88	ILE	0	-0.055	-0.035	34.862	0.139	0.139	0.000	0.000	0.000	0.000
87	D	89	MET	0	-0.060	-0.016	30.687	-0.124	-0.124	0.000	0.000	0.000	0.000
88	D	90	PRO	0	-0.015	0.005	33.691	0.163	0.163	0.000	0.000	0.000	0.000
89	D	91	PHE	0	0.011	-0.005	30.070	0.144	0.144	0.000	0.000	0.000	0.000
90	D	92	LYS	1	0.865	0.922	34.763	7.776	7.776	0.000	0.000	0.000	0.000
91	D	93	ILE	0	0.057	0.039	32.675	-0.217	-0.217	0.000	0.000	0.000	0.000
92	D	94	ILE	0	-0.042	-0.016	34.819	0.274	0.274	0.000	0.000	0.000	0.000
93	D	95	ALA	0	0.023	0.001	35.299	-0.219	-0.219	0.000	0.000	0.000	0.000
94	D	96	ALA	0	-0.031	-0.018	33.291	0.076	0.076	0.000	0.000	0.000	0.000
95	D	97	ASP	-1	-0.842	-0.907	35.320	-7.931	-7.931	0.000	0.000	0.000	0.000
96	D	98	ASN	0	-0.097	-0.059	31.947	0.320	0.320	0.000	0.000	0.000	0.000
97	D	99	GLY	0	0.003	-0.009	35.216	0.078	0.078	0.000	0.000	0.000	0.000
98	D	100	ASP	-1	-0.882	-0.934	31.106	-9.393	-9.393	0.000	0.000	0.000	0.000
99	D	101	ALA	0	0.015	0.007	31.444	0.264	0.264	0.000	0.000	0.000	0.000
100	D	102	TRP	0	-0.020	-0.026	30.177	-0.345	-0.345	0.000	0.000	0.000	0.000
101	D	103	VAL	0	0.032	0.015	28.948	0.163	0.163	0.000	0.000	0.000	0.000
102	D	104	GLU	-1	-0.944	-0.953	32.074	-7.950	-7.950	0.000	0.000	0.000	0.000
103	D	105	VAL	0	0.047	0.028	30.258	0.072	0.072	0.000	0.000	0.000	0.000
104	D	106	LYS	1	0.833	0.904	33.589	8.581	8.581	0.000	0.000	0.000	0.000
105	D	107	GLY	0	-0.010	-0.003	36.350	0.052	0.052	0.000	0.000	0.000	0.000
106	D	108	GLN	0	-0.015	0.014	30.398	0.013	0.013	0.000	0.000	0.000	0.000
107	D	109	LYS	1	0.858	0.909	33.358	8.148	8.148	0.000	0.000	0.000	0.000
108	D	110	MET	0	-0.029	-0.012	27.766	-0.184	-0.184	0.000	0.000	0.000	0.000
109	D	111	ALA	0	0.050	0.018	26.496	0.103	0.103	0.000	0.000	0.000	0.000
110	D	112	PRO	0	0.052	0.023	25.758	-0.365	-0.365	0.000	0.000	0.000	0.000
111	D	113	PRO	0	0.039	0.011	21.647	-0.367	-0.367	0.000	0.000	0.000	0.000
112	D	114	GLN	0	-0.016	-0.009	21.537	-0.276	-0.276	0.000	0.000	0.000	0.000
113	D	115	ILE	0	-0.004	0.008	22.672	-0.217	-0.217	0.000	0.000	0.000	0.000
114	D	116	SER	0	0.051	0.021	19.148	-0.210	-0.210	0.000	0.000	0.000	0.000
115	D	117	ALA	0	0.023	0.010	17.351	-0.762	-0.762	0.000	0.000	0.000	0.000
116	D	118	GLU	-1	-0.833	-0.894	17.236	-14.618	-14.618	0.000	0.000	0.000	0.000
117	D	119	VAL	0	0.013	-0.001	16.166	-0.488	-0.488	0.000	0.000	0.000	0.000
118	D	120	LEU	0	-0.008	0.000	12.720	-0.944	-0.944	0.000	0.000	0.000	0.000
119	D	121	LYS	1	0.840	0.908	12.783	13.228	13.228	0.000	0.000	0.000	0.000
120	D	122	LYS	1	0.833	0.906	13.530	14.885	14.885	0.000	0.000	0.000	0.000
121	D	123	MET	0	-0.017	0.013	10.654	-0.815	-0.815	0.000	0.000	0.000	0.000
122	D	124	LYS	1	0.837	0.912	8.644	21.467	21.467	0.000	0.000	0.000	0.000
123	D	125	LYS	1	0.790	0.879	8.962	18.385	18.385	0.000	0.000	0.000	0.000
124	D	126	THR	0	-0.006	-0.006	10.270	0.175	0.175	0.000	0.000	0.000	0.000
125	D	127	ALA	0	0.009	-0.019	5.069	-1.086	-1.086	0.000	0.000	0.000	0.000
126	D	128	GLU	-1	-0.828	-0.885	6.361	-27.264	-27.264	0.000	0.000	0.000	0.000
127	D	129	ASP	-1	-0.823	-0.899	7.904	-20.755	-20.755	0.000	0.000	0.000	0.000
128	D	130	TYR	0	-0.067	-0.028	5.502	1.894	1.894	0.000	0.000	0.000	0.000
129	D	131	LEU	0	-0.026	-0.021	2.074	-4.392	-4.444	4.044	-0.918	-3.073	-0.016
130	D	132	GLY	0	-0.022	0.011	5.980	0.613	0.613	0.000	0.000	0.000	0.000
131	D	133	GLU	-1	-0.995	-0.995	3.331	-47.210	-45.934	0.083	-0.541	-0.818	-0.004
132	D	134	PRO	0	-0.018	-0.026	6.440	-1.480	-1.480	0.000	0.000	0.000	0.000
133	D	135	VAL	0	0.047	0.020	3.359	-3.226	-2.804	0.009	-0.060	-0.371	0.000
134	D	136	THR	0	0.010	-0.020	5.163	3.462	3.462	0.000	0.000	0.000	0.000
135	D	137	GLU	-1	-0.904	-0.935	3.422	-32.068	-31.329	0.011	-0.342	-0.409	-0.002
136	D	138	ALA	0	0.018	0.005	5.707	-3.139	-3.139	0.000	0.000	0.000	0.000
137	D	139	VAL	0	-0.030	0.013	7.648	2.347	2.347	0.000	0.000	0.000	0.000
138	D	140	ILE	0	-0.035	-0.024	10.023	-0.369	-0.369	0.000	0.000	0.000	0.000
139	D	141	THR	0	0.006	-0.001	12.877	0.437	0.437	0.000	0.000	0.000	0.000
140	D	142	VAL	0	-0.028	-0.008	15.608	0.462	0.462	0.000	0.000	0.000	0.000
141	D	143	PRO	0	0.066	0.051	19.347	-0.204	-0.204	0.000	0.000	0.000	0.000
142	D	144	ALA	0	-0.031	-0.019	22.701	0.143	0.143	0.000	0.000	0.000	0.000
143	D	145	TYR	0	-0.031	-0.009	24.157	0.175	0.175	0.000	0.000	0.000	0.000
144	D	146	PHE	0	-0.048	-0.039	21.884	0.222	0.222	0.000	0.000	0.000	0.000
145	D	147	ASN	0	0.059	0.022	25.095	-0.413	-0.413	0.000	0.000	0.000	0.000
146	D	148	ASP	-1	-0.874	-0.953	24.880	-11.520	-11.520	0.000	0.000	0.000	0.000
147	D	149	ALA	0	-0.033	-0.011	24.607	-0.330	-0.330	0.000	0.000	0.000	0.000
148	D	150	GLN	0	0.053	0.045	24.144	-0.424	-0.424	0.000	0.000	0.000	0.000
149	D	151	ARG	1	0.891	0.968	19.335	13.164	13.164	0.000	0.000	0.000	0.000
150	D	152	GLN	0	0.012	0.002	19.901	-0.967	-0.967	0.000	0.000	0.000	0.000
151	D	153	ALA	0	0.030	0.053	20.697	-0.504	-0.504	0.000	0.000	0.000	0.000
152	D	154	THR	0	-0.042	-0.058	17.266	-0.230	-0.230	0.000	0.000	0.000	0.000
153	D	155	LYS	1	0.864	0.907	16.199	13.781	13.781	0.000	0.000	0.000	0.000
154	D	156	ASP	-1	-0.895	-0.945	17.128	-13.390	-13.390	0.000	0.000	0.000	0.000
155	D	157	ALA	0	-0.010	-0.009	17.832	-0.140	-0.140	0.000	0.000	0.000	0.000
156	D	158	GLY	0	0.053	0.030	14.481	-0.369	-0.369	0.000	0.000	0.000	0.000
157	D	159	ARG	1	0.862	0.925	12.877	16.933	16.933	0.000	0.000	0.000	0.000
158	D	160	ILE	0	-0.044	-0.022	16.113	-0.083	-0.083	0.000	0.000	0.000	0.000
159	D	161	ALA	0	-0.037	-0.015	14.306	0.402	0.402	0.000	0.000	0.000	0.000
160	D	162	GLY	0	-0.051	-0.019	12.998	-0.833	-0.833	0.000	0.000	0.000	0.000
161	D	163	LEU	0	-0.036	-0.021	8.489	-1.560	-1.560	0.000	0.000	0.000	0.000
162	D	164	GLU	-1	-0.861	-0.922	8.965	-18.593	-18.593	0.000	0.000	0.000	0.000
163	D	165	VAL	0	0.012	-0.011	9.313	-1.676	-1.676	0.000	0.000	0.000	0.000
164	D	166	LYS	1	0.796	0.901	6.770	26.840	26.840	0.000	0.000	0.000	0.000
165	D	167	ARG	1	0.913	0.937	9.936	20.851	20.851	0.000	0.000	0.000	0.000
166	D	168	ILE	0	-0.036	0.004	12.716	-1.042	-1.042	0.000	0.000	0.000	0.000
167	D	169	ILE	0	0.008	0.005	13.485	1.048	1.048	0.000	0.000	0.000	0.000
168	D	170	ASN	0	0.086	0.030	16.214	-0.181	-0.181	0.000	0.000	0.000	0.000
169	D	171	GLU	-1	-0.744	-0.884	17.785	-14.904	-14.904	0.000	0.000	0.000	0.000
170	D	172	PRO	0	0.023	0.008	18.846	-0.500	-0.500	0.000	0.000	0.000	0.000
171	D	173	THR	0	0.042	0.012	17.981	-0.007	-0.007	0.000	0.000	0.000	0.000
172	D	174	ALA	0	-0.037	-0.001	14.897	-0.545	-0.545	0.000	0.000	0.000	0.000
173	D	175	ALA	0	0.042	0.023	15.574	-1.024	-1.024	0.000	0.000	0.000	0.000
174	D	176	ALA	0	0.036	0.010	18.043	-0.076	-0.076	0.000	0.000	0.000	0.000
175	D	177	LEU	0	-0.010	-0.020	13.627	-0.347	-0.347	0.000	0.000	0.000	0.000
176	D	178	ALA	0	-0.074	-0.034	13.933	-1.036	-1.036	0.000	0.000	0.000	0.000
177	D	179	TYR	0	-0.071	-0.017	14.992	-0.171	-0.171	0.000	0.000	0.000	0.000
178	D	180	GLY	0	-0.011	-0.008	17.130	-0.186	-0.186	0.000	0.000	0.000	0.000
179	D	181	LEU	0	-0.125	-0.040	18.066	0.636	0.636	0.000	0.000	0.000	0.000
180	D	182	ASP	-1	-0.798	-0.906	16.496	-18.568	-18.568	0.000	0.000	0.000	0.000
181	D	183	LYS	1	0.849	0.924	18.165	16.336	16.336	0.000	0.000	0.000	0.000
182	D	184	GLY	0	0.090	-0.024	20.994	0.439	0.439	0.000	0.000	0.000	0.000
183	D	185	THR	0	-0.089	-0.062	24.864	-0.144	-0.144	0.000	0.000	0.000	0.000
184	D	186	GLY	0	-0.049	0.018	26.627	-0.224	-0.224	0.000	0.000	0.000	0.000
185	D	187	ASN	0	0.043	0.044	27.851	-0.140	-0.140	0.000	0.000	0.000	0.000
186	D	188	ARG	1	0.827	0.929	23.414	13.002	13.002	0.000	0.000	0.000	0.000
187	D	189	THR	0	-0.010	-0.027	27.350	-0.239	-0.239	0.000	0.000	0.000	0.000
188	D	190	ILE	0	-0.030	-0.029	23.375	0.064	0.064	0.000	0.000	0.000	0.000
189	D	191	ALA	0	0.022	0.009	26.845	0.160	0.160	0.000	0.000	0.000	0.000
190	D	192	VAL	0	-0.049	-0.023	22.418	-0.110	-0.110	0.000	0.000	0.000	0.000
191	D	193	TYR	0	-0.004	-0.034	25.497	0.208	0.208	0.000	0.000	0.000	0.000
192	D	194	ASP	-1	-0.897	-0.955	22.718	-13.450	-13.450	0.000	0.000	0.000	0.000
193	D	195	LEU	0	-0.035	0.017	25.997	0.416	0.416	0.000	0.000	0.000	0.000
194	D	196	GLY	0	0.097	0.036	25.352	-0.369	-0.369	0.000	0.000	0.000	0.000
195	D	197	GLY	0	-0.072	-0.049	25.381	0.397	0.397	0.000	0.000	0.000	0.000
196	D	198	GLY	0	0.078	0.031	27.110	0.343	0.343	0.000	0.000	0.000	0.000
197	D	199	THR	0	-0.056	-0.018	26.139	0.252	0.252	0.000	0.000	0.000	0.000
198	D	200	PHE	0	0.008	0.011	27.627	-0.292	-0.292	0.000	0.000	0.000	0.000
199	D	201	ASP	-1	-0.778	-0.886	26.195	-10.705	-10.705	0.000	0.000	0.000	0.000
200	D	202	ILE	0	-0.052	-0.040	27.292	-0.304	-0.304	0.000	0.000	0.000	0.000
201	D	203	SER	0	-0.026	-0.024	25.555	0.056	0.056	0.000	0.000	0.000	0.000
202	D	204	ILE	0	-0.009	0.011	27.385	-0.242	-0.242	0.000	0.000	0.000	0.000
203	D	205	ILE	0	-0.055	-0.022	22.643	0.004	0.004	0.000	0.000	0.000	0.000
204	D	206	GLU	-1	-0.777	-0.870	26.776	-10.246	-10.246	0.000	0.000	0.000	0.000
205	D	207	ILE	0	-0.079	-0.046	22.164	-0.304	-0.304	0.000	0.000	0.000	0.000
206	D	208	ASP	-1	-0.869	-0.939	24.892	-10.560	-10.560	0.000	0.000	0.000	0.000
207	D	209	GLH	0	-0.019	-0.060	23.124	-0.566	-0.566	0.000	0.000	0.000	0.000
208	D	210	VAL	0	-0.022	-0.014	26.260	-0.051	-0.051	0.000	0.000	0.000	0.000
209	D	211	ASP	-1	-0.938	-0.964	29.404	-9.824	-9.824	0.000	0.000	0.000	0.000
210	D	212	GLY	0	-0.072	-0.033	27.525	0.057	0.057	0.000	0.000	0.000	0.000
211	D	213	GLU	-1	-0.869	-0.925	20.514	-15.306	-15.306	0.000	0.000	0.000	0.000
212	D	214	LYN	0	-0.007	0.038	16.908	0.169	0.169	0.000	0.000	0.000	0.000
213	D	215	THR	0	-0.004	0.004	21.098	-0.855	-0.855	0.000	0.000	0.000	0.000
214	D	216	PHE	0	-0.056	-0.033	18.316	-0.221	-0.221	0.000	0.000	0.000	0.000
215	D	217	GLU	-1	-0.971	-0.984	23.255	-10.551	-10.551	0.000	0.000	0.000	0.000
216	D	218	VAL	0	-0.044	-0.032	24.872	0.084	0.084	0.000	0.000	0.000	0.000
217	D	219	LEU	0	0.037	0.029	27.222	0.255	0.255	0.000	0.000	0.000	0.000
218	D	220	ALA	0	0.001	-0.001	30.221	0.368	0.368	0.000	0.000	0.000	0.000
219	D	221	THR	0	-0.059	-0.035	27.621	-0.329	-0.329	0.000	0.000	0.000	0.000
220	D	222	ASN	0	-0.042	-0.020	30.390	0.315	0.315	0.000	0.000	0.000	0.000
221	D	223	GLY	0	0.040	0.039	30.698	-0.315	-0.315	0.000	0.000	0.000	0.000
222	D	224	ASP	-1	-0.845	-0.899	31.716	-8.400	-8.400	0.000	0.000	0.000	0.000
223	D	225	THR	0	-0.019	-0.012	30.974	-0.405	-0.405	0.000	0.000	0.000	0.000
224	D	226	HIS	0	-0.053	-0.038	32.012	-0.295	-0.295	0.000	0.000	0.000	0.000
225	D	227	LEU	0	-0.023	-0.021	32.299	0.300	0.300	0.000	0.000	0.000	0.000
226	D	228	GLY	0	0.060	0.032	30.102	-0.315	-0.315	0.000	0.000	0.000	0.000
227	D	229	GLY	0	0.022	0.004	29.661	0.318	0.318	0.000	0.000	0.000	0.000
228	D	230	GLU	-1	-0.906	-0.946	30.343	-9.570	-9.570	0.000	0.000	0.000	0.000
229	D	231	ASP	-1	-0.845	-0.930	32.358	-8.661	-8.661	0.000	0.000	0.000	0.000
230	D	232	PHE	0	-0.047	-0.051	33.763	0.293	0.293	0.000	0.000	0.000	0.000
231	D	233	ASP	-1	-0.853	-0.929	32.629	-9.306	-9.306	0.000	0.000	0.000	0.000
232	D	234	SER	0	-0.024	-0.012	35.910	0.292	0.292	0.000	0.000	0.000	0.000
233	D	235	ARG	1	0.771	0.868	38.629	7.922	7.922	0.000	0.000	0.000	0.000
234	D	236	LEU	0	0.003	0.005	38.076	0.251	0.251	0.000	0.000	0.000	0.000
235	D	237	ILE	0	0.029	0.016	37.283	0.208	0.208	0.000	0.000	0.000	0.000
236	D	238	ASN	0	-0.001	-0.012	41.336	0.371	0.371	0.000	0.000	0.000	0.000
237	D	239	TYR	0	-0.070	-0.041	43.937	0.122	0.122	0.000	0.000	0.000	0.000
238	D	240	LEU	0	0.005	-0.011	42.143	0.185	0.185	0.000	0.000	0.000	0.000
239	D	241	VAL	0	-0.023	-0.008	44.931	0.144	0.144	0.000	0.000	0.000	0.000
240	D	242	GLU	-1	-0.855	-0.918	47.534	-6.078	-6.078	0.000	0.000	0.000	0.000
241	D	243	GLU	-1	-0.786	-0.855	49.099	-6.153	-6.153	0.000	0.000	0.000	0.000
242	D	244	PHE	0	0.005	-0.002	49.607	0.121	0.121	0.000	0.000	0.000	0.000
243	D	245	LYS	1	0.818	0.896	51.579	6.242	6.242	0.000	0.000	0.000	0.000
244	D	246	LYS	1	0.810	0.895	52.813	6.185	6.185	0.000	0.000	0.000	0.000
245	D	247	ASP	-1	-0.914	-0.961	53.525	-5.844	-5.844	0.000	0.000	0.000	0.000
246	D	248	GLN	0	-0.094	-0.062	53.028	0.092	0.092	0.000	0.000	0.000	0.000
247	D	249	GLY	0	-0.005	0.015	56.761	0.056	0.056	0.000	0.000	0.000	0.000
248	D	250	ILE	0	-0.064	-0.035	52.786	0.029	0.029	0.000	0.000	0.000	0.000
249	D	251	ASP	-1	-0.839	-0.933	50.915	-6.362	-6.362	0.000	0.000	0.000	0.000
250	D	252	LEU	0	0.015	-0.006	46.957	-0.002	-0.002	0.000	0.000	0.000	0.000
251	D	253	ARG	1	0.923	0.952	45.976	6.611	6.611	0.000	0.000	0.000	0.000
252	D	254	ASN	0	-0.083	-0.036	47.158	-0.094	-0.094	0.000	0.000	0.000	0.000
253	D	255	ASP	-1	-0.832	-0.918	47.230	-6.663	-6.663	0.000	0.000	0.000	0.000
254	D	256	PRO	0	0.036	0.015	43.771	-0.151	-0.151	0.000	0.000	0.000	0.000
255	D	257	LEU	0	-0.016	-0.003	42.891	-0.204	-0.204	0.000	0.000	0.000	0.000
256	D	258	ALA	0	0.018	-0.008	43.056	-0.161	-0.161	0.000	0.000	0.000	0.000
257	D	259	MET	0	-0.017	0.018	42.139	-0.143	-0.143	0.000	0.000	0.000	0.000
258	D	260	GLN	0	-0.053	-0.039	35.199	-0.093	-0.093	0.000	0.000	0.000	0.000
259	D	261	ARG	1	0.848	0.914	38.366	6.943	6.943	0.000	0.000	0.000	0.000
260	D	262	LEU	0	-0.025	-0.020	39.833	-0.118	-0.118	0.000	0.000	0.000	0.000
261	D	263	LYS	1	0.871	0.907	33.370	9.034	9.034	0.000	0.000	0.000	0.000
262	D	264	GLU	-1	-0.844	-0.901	34.191	-9.161	-9.161	0.000	0.000	0.000	0.000
263	D	265	ALA	0	0.002	0.008	35.728	-0.149	-0.149	0.000	0.000	0.000	0.000
264	D	266	ALA	0	-0.007	-0.002	37.847	-0.043	-0.043	0.000	0.000	0.000	0.000
265	D	267	GLU	-1	-0.807	-0.880	32.697	-9.522	-9.522	0.000	0.000	0.000	0.000
266	D	268	LYS	1	0.800	0.890	33.370	8.446	8.446	0.000	0.000	0.000	0.000
267	D	269	ALA	0	-0.024	-0.020	34.434	-0.045	-0.045	0.000	0.000	0.000	0.000
268	D	270	LYS	1	0.807	0.875	31.911	9.641	9.641	0.000	0.000	0.000	0.000
269	D	271	ILE	0	-0.032	-0.011	28.926	-0.111	-0.111	0.000	0.000	0.000	0.000
270	D	272	GLU	-1	-0.766	-0.869	32.372	-8.827	-8.827	0.000	0.000	0.000	0.000
271	D	273	LEU	0	-0.073	-0.029	34.596	0.121	0.121	0.000	0.000	0.000	0.000
272	D	274	SER	0	0.021	-0.012	32.205	0.080	0.080	0.000	0.000	0.000	0.000
273	D	275	SER	0	-0.051	-0.014	32.100	-0.276	-0.276	0.000	0.000	0.000	0.000
274	D	276	ALA	0	-0.017	0.005	34.205	0.120	0.120	0.000	0.000	0.000	0.000
275	D	277	GLN	0	0.047	0.017	37.855	-0.123	-0.123	0.000	0.000	0.000	0.000
276	D	278	GLN	0	0.008	0.015	41.031	0.261	0.261	0.000	0.000	0.000	0.000
277	D	279	THR	0	-0.026	0.004	38.698	-0.040	-0.040	0.000	0.000	0.000	0.000
278	D	280	ASP	-1	-0.858	-0.945	41.428	-6.830	-6.830	0.000	0.000	0.000	0.000
279	D	281	VAL	0	-0.033	0.002	41.278	-0.146	-0.146	0.000	0.000	0.000	0.000
280	D	282	ASN	0	-0.042	-0.036	43.030	0.172	0.172	0.000	0.000	0.000	0.000
281	D	283	LEU	0	-0.011	-0.007	41.448	-0.143	-0.143	0.000	0.000	0.000	0.000
282	D	284	PRO	0	0.059	0.033	45.252	0.171	0.171	0.000	0.000	0.000	0.000
283	D	285	TYR	0	0.024	-0.007	47.583	-0.051	-0.051	0.000	0.000	0.000	0.000
284	D	286	ILE	0	-0.053	0.003	45.374	-0.082	-0.082	0.000	0.000	0.000	0.000
285	D	287	THR	0	0.020	0.008	48.473	-0.021	-0.021	0.000	0.000	0.000	0.000
286	D	288	ALA	0	-0.009	-0.010	51.279	0.047	0.047	0.000	0.000	0.000	0.000
287	D	289	ASP	-1	-0.756	-0.833	54.955	-5.476	-5.476	0.000	0.000	0.000	0.000
288	D	290	ALA	0	-0.001	0.003	58.100	0.038	0.038	0.000	0.000	0.000	0.000
289	D	291	THR	0	-0.085	-0.057	60.684	0.057	0.057	0.000	0.000	0.000	0.000
290	D	292	GLY	0	0.014	0.017	59.722	0.001	0.001	0.000	0.000	0.000	0.000
291	D	293	PRO	0	-0.049	-0.044	54.673	-0.054	-0.054	0.000	0.000	0.000	0.000
292	D	294	LYS	1	0.847	0.922	53.497	5.621	5.621	0.000	0.000	0.000	0.000
293	D	295	HIS	0	0.015	0.010	50.646	-0.199	-0.199	0.000	0.000	0.000	0.000
294	D	296	MET	0	0.024	0.021	44.779	0.067	0.067	0.000	0.000	0.000	0.000
295	D	297	ASN	0	-0.025	-0.013	47.592	-0.169	-0.169	0.000	0.000	0.000	0.000
296	D	298	ILE	0	-0.007	0.013	46.159	0.124	0.124	0.000	0.000	0.000	0.000
297	D	299	LYS	1	0.952	0.976	45.704	6.613	6.613	0.000	0.000	0.000	0.000
298	D	300	VAL	0	-0.024	0.001	41.681	0.092	0.092	0.000	0.000	0.000	0.000
299	D	301	THR	0	0.033	-0.010	42.725	-0.097	-0.097	0.000	0.000	0.000	0.000
300	D	302	ARG	1	0.937	0.956	34.925	8.686	8.686	0.000	0.000	0.000	0.000
301	D	303	ALA	0	0.017	0.008	40.587	-0.032	-0.032	0.000	0.000	0.000	0.000
302	D	304	LYS	1	0.956	0.986	43.518	6.601	6.601	0.000	0.000	0.000	0.000
303	D	305	LEU	0	0.077	0.032	36.521	0.040	0.040	0.000	0.000	0.000	0.000
304	D	306	GLU	-1	-0.885	-0.957	38.907	-8.036	-8.036	0.000	0.000	0.000	0.000
305	D	307	SER	0	-0.043	-0.027	40.744	0.077	0.077	0.000	0.000	0.000	0.000
306	D	308	LEU	0	-0.098	-0.047	41.891	0.088	0.088	0.000	0.000	0.000	0.000
307	D	309	VAL	0	-0.025	-0.015	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	310	GLU	-1	-0.713	-0.839	38.941	-7.756	-7.756	0.000	0.000	0.000	0.000
309	D	311	ASP	-1	-0.833	-0.881	40.311	-7.623	-7.623	0.000	0.000	0.000	0.000
310	D	312	LEU	0	0.001	0.009	36.821	-0.033	-0.033	0.000	0.000	0.000	0.000
311	D	313	VAL	0	0.032	0.015	35.379	-0.239	-0.239	0.000	0.000	0.000	0.000
312	D	314	ASN	0	-0.004	0.011	36.858	-0.202	-0.202	0.000	0.000	0.000	0.000
313	D	315	ARG	1	0.865	0.928	37.124	8.219	8.219	0.000	0.000	0.000	0.000
314	D	316	SER	0	-0.044	-0.006	33.418	-0.109	-0.109	0.000	0.000	0.000	0.000
315	D	317	ILE	0	0.050	0.010	34.954	-0.075	-0.075	0.000	0.000	0.000	0.000
316	D	318	GLU	-1	-0.848	-0.907	36.882	-7.445	-7.445	0.000	0.000	0.000	0.000
317	D	319	LEU	0	-0.010	-0.008	35.077	0.094	0.094	0.000	0.000	0.000	0.000
318	D	320	LEU	0	0.000	0.000	31.987	-0.156	-0.156	0.000	0.000	0.000	0.000
319	D	321	LYS	1	0.767	0.884	35.351	7.583	7.583	0.000	0.000	0.000	0.000
320	D	322	VAL	0	0.010	-0.011	37.268	0.037	0.037	0.000	0.000	0.000	0.000
321	D	323	ALA	0	0.015	0.025	33.167	-0.020	-0.020	0.000	0.000	0.000	0.000
322	D	324	LEU	0	0.016	0.001	34.306	-0.136	-0.136	0.000	0.000	0.000	0.000
323	D	325	GLN	0	-0.080	-0.044	36.637	0.130	0.130	0.000	0.000	0.000	0.000
324	D	326	ASP	-1	-0.933	-0.958	36.530	-8.022	-8.022	0.000	0.000	0.000	0.000
325	D	327	ALA	0	-0.047	-0.016	34.440	-0.026	-0.026	0.000	0.000	0.000	0.000
326	D	328	GLY	0	-0.030	-0.011	36.291	-0.019	-0.019	0.000	0.000	0.000	0.000
327	D	329	LEU	0	-0.002	0.001	34.367	0.048	0.048	0.000	0.000	0.000	0.000
328	D	330	SER	0	-0.076	-0.052	38.260	0.115	0.115	0.000	0.000	0.000	0.000
329	D	331	VAL	0	-0.019	-0.024	35.934	-0.172	-0.172	0.000	0.000	0.000	0.000
330	D	332	SER	0	-0.057	-0.042	35.450	-0.166	-0.166	0.000	0.000	0.000	0.000
331	D	333	ASP	-1	-0.830	-0.886	35.440	-8.439	-8.439	0.000	0.000	0.000	0.000
332	D	334	ILE	0	-0.030	0.010	30.401	-0.251	-0.251	0.000	0.000	0.000	0.000
333	D	335	ASP	-1	-0.809	-0.889	29.273	-10.031	-10.031	0.000	0.000	0.000	0.000
334	D	336	ASP	-1	-0.946	-0.997	25.793	-12.341	-12.341	0.000	0.000	0.000	0.000
335	D	337	VAL	0	-0.006	0.013	27.352	0.025	0.025	0.000	0.000	0.000	0.000
336	D	338	ILE	0	-0.043	-0.006	20.867	-0.156	-0.156	0.000	0.000	0.000	0.000
337	D	339	LEU	0	-0.009	-0.001	24.202	0.338	0.338	0.000	0.000	0.000	0.000
338	D	340	VAL	0	-0.019	-0.018	20.140	-0.731	-0.731	0.000	0.000	0.000	0.000
339	D	341	GLY	0	0.107	0.040	22.494	0.377	0.377	0.000	0.000	0.000	0.000
340	D	342	GLY	0	-0.021	-0.006	23.001	0.543	0.543	0.000	0.000	0.000	0.000
341	D	343	GLN	0	0.087	0.051	24.655	0.350	0.350	0.000	0.000	0.000	0.000
342	D	344	THR	0	-0.060	-0.041	25.440	0.430	0.430	0.000	0.000	0.000	0.000
343	D	345	ARG	1	0.771	0.856	21.571	13.647	13.647	0.000	0.000	0.000	0.000
344	D	346	MET	0	-0.039	-0.002	28.329	0.312	0.312	0.000	0.000	0.000	0.000
345	D	347	PRO	0	-0.014	-0.020	32.033	0.026	0.026	0.000	0.000	0.000	0.000
346	D	348	MET	0	0.037	0.024	33.996	0.007	0.007	0.000	0.000	0.000	0.000
347	D	349	VAL	0	0.019	0.026	31.142	0.154	0.154	0.000	0.000	0.000	0.000
348	D	350	GLN	0	0.043	0.016	29.507	-0.310	-0.310	0.000	0.000	0.000	0.000
349	D	351	LYS	1	0.827	0.895	32.004	8.006	8.006	0.000	0.000	0.000	0.000
350	D	352	LYS	1	0.784	0.868	35.544	7.704	7.704	0.000	0.000	0.000	0.000
351	D	353	VAL	0	-0.001	0.017	30.955	0.140	0.140	0.000	0.000	0.000	0.000
352	D	354	ALA	0	0.043	0.012	33.569	0.023	0.023	0.000	0.000	0.000	0.000
353	D	355	GLU	-1	-0.881	-0.927	34.484	-7.767	-7.767	0.000	0.000	0.000	0.000
354	D	356	PHE	0	-0.052	-0.022	35.658	0.253	0.253	0.000	0.000	0.000	0.000
355	D	357	PHE	0	0.093	0.014	31.460	-0.007	-0.007	0.000	0.000	0.000	0.000
356	D	358	GLY	0	-0.044	0.002	35.568	-0.022	-0.022	0.000	0.000	0.000	0.000
357	D	359	LYS	1	0.820	0.918	31.454	9.543	9.543	0.000	0.000	0.000	0.000
358	D	360	GLU	-1	-0.921	-0.979	31.303	-9.434	-9.434	0.000	0.000	0.000	0.000
359	D	361	PRO	0	-0.004	0.010	28.429	-0.262	-0.262	0.000	0.000	0.000	0.000
360	D	362	ARG	1	0.871	0.929	19.919	14.400	14.400	0.000	0.000	0.000	0.000
361	D	363	LYS	1	0.925	0.932	23.040	11.622	11.622	0.000	0.000	0.000	0.000
362	D	364	ASP	-1	-0.939	-0.949	20.825	-15.047	-15.047	0.000	0.000	0.000	0.000
363	D	365	VAL	0	0.010	0.013	16.036	-0.585	-0.585	0.000	0.000	0.000	0.000
364	D	366	ASN	0	-0.005	-0.012	17.340	1.509	1.509	0.000	0.000	0.000	0.000
365	D	367	PRO	0	0.061	0.022	18.409	-0.570	-0.570	0.000	0.000	0.000	0.000
366	D	368	ASP	-1	-0.826	-0.896	19.391	-14.587	-14.587	0.000	0.000	0.000	0.000
367	D	369	GLU	-1	-0.843	-0.922	14.208	-20.086	-20.086	0.000	0.000	0.000	0.000
368	D	370	ALA	0	-0.011	0.003	14.166	-1.364	-1.364	0.000	0.000	0.000	0.000
369	D	371	VAL	0	0.086	0.045	14.400	-1.357	-1.357	0.000	0.000	0.000	0.000
370	D	372	ALA	0	0.014	-0.009	12.146	-0.692	-0.692	0.000	0.000	0.000	0.000
371	D	373	ILE	0	0.005	-0.007	10.149	-2.512	-2.512	0.000	0.000	0.000	0.000
372	D	374	GLY	0	0.006	0.009	10.364	-1.652	-1.652	0.000	0.000	0.000	0.000
373	D	375	ALA	0	-0.043	-0.040	10.784	-1.036	-1.036	0.000	0.000	0.000	0.000
374	D	376	ALA	0	-0.031	-0.016	6.183	-1.669	-1.669	0.000	0.000	0.000	0.000
375	D	377	VAL	0	0.043	0.007	6.574	-4.391	-4.391	0.000	0.000	0.000	0.000
376	D	378	GLN	0	-0.018	0.029	8.858	0.409	0.409	0.000	0.000	0.000	0.000
377	D	379	GLY	0	0.003	-0.019	7.405	0.398	0.398	0.000	0.000	0.000	0.000
378	D	380	GLY	0	0.056	0.022	5.516	-3.388	-3.388	0.000	0.000	0.000	0.000
379	D	381	VAL	0	-0.056	-0.042	6.393	0.953	0.953	0.000	0.000	0.000	0.000
380	D	382	LEU	0	-0.001	0.024	7.758	2.371	2.371	0.000	0.000	0.000	0.000
381	D	383	THR	0	-0.099	-0.030	6.590	1.887	1.887	0.000	0.000	0.000	0.000

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