FMO DATABASE

FMODB ID: NN98Q

Calculation Name: 2PAQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PAQ

Chain ID: A

ChEMBL ID:

UniProt ID: P76491

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1879446.724605
FMO2-HF: Nuclear repulsion	1807935.777406
FMO2-HF: Total energy	-71510.947199
FMO2-MP2: Total energy	-71717.721551

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(A:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-56.885	-55.302	-0.005	-0.731	-0.847	0.003

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.960 / q_NPA : 0.967

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	A	4	SER	0	0.024	0.003	3.719	3.226	4.809	-0.005	-0.731	-0.847	0.003
4	A	5	HIS	0	0.013	-0.009	6.174	-0.230	-0.230	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.052	0.031	9.368	1.989	1.989	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.089	0.030	11.397	1.342	1.342	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.050	-0.016	12.290	1.363	1.363	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.009	-0.032	12.528	2.074	2.074	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.088	0.053	15.418	1.057	1.057	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.051	-0.016	17.229	1.446	1.446	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.917	0.939	17.609	16.537	16.537	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.096	0.037	20.786	0.525	0.525	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.882	0.952	21.518	14.678	14.678	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.119	-0.057	22.450	0.316	0.316	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.000	0.039	22.941	0.241	0.241	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.025	-0.018	27.031	0.056	0.056	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.954	0.974	30.807	9.376	9.376	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.093	-0.044	32.983	0.276	0.276	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.054	0.024	33.992	0.182	0.182	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.067	-0.043	36.140	0.095	0.095	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.019	0.031	39.473	0.127	0.127	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.954	0.977	40.445	6.727	6.727	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.053	-0.016	38.523	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.065	-0.055	41.313	0.019	0.019	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.843	0.901	33.826	9.034	9.034	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.027	-0.015	34.889	0.070	0.070	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.819	-0.896	33.074	-9.019	-9.019	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.026	0.013	28.537	-0.245	-0.245	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.102	0.030	25.739	0.169	0.169	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.093	-0.015	25.234	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.802	-0.899	26.807	-9.730	-9.730	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.018	0.013	30.101	0.243	0.243	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.017	0.002	26.443	0.146	0.146	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.039	-0.011	27.916	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.015	0.009	29.367	0.167	0.167	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.058	0.010	30.480	0.253	0.253	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.003	-0.008	28.243	0.181	0.181	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.059	-0.025	30.267	0.231	0.231	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.008	-0.003	33.216	0.243	0.243	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.031	0.011	31.766	0.225	0.225	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.001	0.000	31.958	0.046	0.046	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.005	0.004	33.651	0.189	0.189	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.024	-0.016	36.996	0.255	0.255	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.030	0.021	34.697	0.175	0.175	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.029	-0.018	36.704	0.173	0.173	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.005	0.002	38.313	0.219	0.219	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.910	0.987	38.920	7.557	7.557	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.023	-0.023	36.448	0.253	0.253	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.874	0.956	40.876	7.310	7.310	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.859	0.912	43.385	6.525	6.525	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.012	0.002	44.289	0.148	0.148	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.001	0.010	44.950	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.024	-0.003	40.612	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.017	-0.020	37.904	0.031	0.031	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.018	0.017	34.366	-0.164	-0.164	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.065	0.045	28.622	0.036	0.036	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.032	-0.003	31.028	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.865	-0.934	28.087	-9.578	-9.578	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.900	0.951	21.631	11.546	11.546	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.042	0.023	26.813	-0.325	-0.325	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.003	0.006	28.195	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.003	-0.002	21.002	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.034	-0.021	23.882	-0.408	-0.408	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.025	0.024	25.383	-0.128	-0.128	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.082	-0.047	23.190	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.069	-0.041	16.912	-0.648	-0.648	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.045	0.004	22.708	0.079	0.079	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.757	-0.875	25.129	-10.516	-10.516	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.036	-0.023	19.481	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.013	-0.022	19.738	-0.483	-0.483	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.866	-0.935	20.792	-10.977	-10.977	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.110	-0.047	17.911	0.057	0.057	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.135	-0.072	16.174	-0.460	-0.460	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.053	-0.044	20.183	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.046	-0.006	23.820	0.377	0.377	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.825	-0.890	26.015	-9.698	-9.698	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.054	-0.024	29.065	0.222	0.222	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.020	0.004	31.487	0.122	0.122	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	-0.046	34.826	0.120	0.120	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.002	0.029	35.484	0.275	0.275	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.032	-0.009	33.351	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.902	-0.957	30.191	-9.292	-9.292	0.000	0.000	0.000	0.000
83	A	93	TYR	0	0.031	0.000	27.719	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.859	0.936	28.344	9.522	9.522	0.000	0.000	0.000	0.000
85	A	95	ALA	0	0.007	-0.002	27.138	-0.330	-0.330	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.018	0.001	24.915	-0.403	-0.403	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.776	-0.862	23.660	-10.819	-10.819	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.964	0.979	22.652	10.062	10.062	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.050	-0.028	20.147	-0.518	-0.518	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.009	0.005	19.033	-0.724	-0.724	0.000	0.000	0.000	0.000
91	A	101	GLN	0	0.044	-0.003	17.878	-0.959	-0.959	0.000	0.000	0.000	0.000
92	A	102	GLN	0	-0.027	-0.001	15.001	-0.249	-0.249	0.000	0.000	0.000	0.000
93	A	103	LYS	1	0.928	0.964	14.549	14.963	14.963	0.000	0.000	0.000	0.000
94	A	104	LEU	0	0.006	0.001	13.103	-1.354	-1.354	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.014	0.001	12.682	-1.448	-1.448	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.889	-0.945	10.962	-18.469	-18.469	0.000	0.000	0.000	0.000
97	A	107	MET	0	-0.095	-0.035	8.459	-2.208	-2.208	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.022	0.023	7.745	-3.094	-3.094	0.000	0.000	0.000	0.000
99	A	109	PRO	0	-0.018	-0.002	4.881	-0.583	-0.583	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.917	-0.976	6.335	-21.709	-21.709	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.959	-0.977	7.477	-22.476	-22.476	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.009	0.004	9.103	1.075	1.075	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.902	0.951	8.059	23.271	23.271	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.898	-0.953	12.239	-15.322	-15.322	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.007	0.005	14.381	0.869	0.869	0.000	0.000	0.000	0.000
106	A	116	PHE	0	-0.032	-0.039	13.111	0.574	0.574	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.007	0.008	15.745	0.500	0.500	0.000	0.000	0.000	0.000
108	A	118	PRO	0	-0.026	-0.026	17.019	0.484	0.484	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.057	-0.023	18.077	0.596	0.596	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.072	-0.027	16.734	0.123	0.123	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.827	-0.916	20.158	-11.397	-11.397	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.898	-0.928	22.246	-10.855	-10.855	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.114	-0.068	21.633	0.622	0.622	0.000	0.000	0.000	0.000
114	A	124	ALA	0	-0.006	-0.008	23.684	0.196	0.196	0.000	0.000	0.000	0.000
115	A	125	TYR	0	-0.030	-0.009	24.657	0.564	0.564	0.000	0.000	0.000	0.000
116	A	126	SER	0	0.070	0.044	28.266	0.264	0.264	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.885	-0.958	31.488	-8.348	-8.348	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.902	-0.966	34.424	-7.586	-7.586	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.925	-0.973	29.405	-9.689	-9.689	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.929	0.970	29.167	9.524	9.524	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.077	-0.039	32.085	0.029	0.029	0.000	0.000	0.000	0.000
122	A	132	LEU	0	0.041	0.020	34.133	0.075	0.075	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.041	0.026	29.403	0.061	0.061	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.944	0.975	32.565	8.283	8.283	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.003	0.043	34.741	0.265	0.265	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.047	0.027	33.885	0.130	0.130	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.874	-0.929	32.225	-9.065	-9.065	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.037	-0.021	34.683	0.107	0.107	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.023	-0.001	38.248	0.155	0.155	0.000	0.000	0.000	0.000
130	A	140	CYS	0	-0.009	0.012	35.461	0.117	0.117	0.000	0.000	0.000	0.000
131	A	141	ALA	0	-0.007	0.007	36.990	0.038	0.038	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.022	-0.027	38.281	0.127	0.127	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.001	-0.003	39.196	0.151	0.151	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.886	0.967	37.906	8.298	8.298	0.000	0.000	0.000	0.000
135	A	145	CYS	0	-0.079	-0.036	40.484	0.127	0.127	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.000	-0.010	43.385	0.167	0.167	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.927	-0.954	40.543	-7.727	-7.727	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.763	-0.864	41.343	-7.496	-7.496	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.034	-0.027	44.785	0.146	0.146	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.019	0.004	47.764	0.155	0.155	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.019	0.009	46.345	0.085	0.085	0.000	0.000	0.000	0.000
142	A	152	GLY	0	-0.028	-0.014	48.339	0.033	0.033	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.134	-0.083	44.174	0.210	0.210	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.040	-0.007	47.839	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.882	-0.924	44.845	-6.927	-6.927	0.000	0.000	0.000	0.000
146	A	156	PHE	0	0.018	-0.003	40.076	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.006	0.008	45.581	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	158	LEU	0	0.030	0.010	46.688	0.009	0.009	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.025	-0.002	42.288	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	160	LYS	1	1.001	1.002	44.162	6.250	6.250	0.000	0.000	0.000	0.000
151	A	161	THR	0	-0.002	0.000	45.957	0.043	0.043	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.941	0.970	39.324	7.487	7.487	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.031	-0.023	39.258	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.841	-0.931	43.449	-6.337	-6.337	0.000	0.000	0.000	0.000
155	A	165	ALA	0	-0.013	0.011	46.245	0.051	0.051	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.076	-0.044	39.718	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.010	-0.021	41.343	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.871	-0.940	43.869	-6.170	-6.170	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.068	-0.026	43.568	0.016	0.016	0.000	0.000	0.000	0.000
160	A	170	ARG	1	0.797	0.893	36.334	7.877	7.877	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.927	0.984	42.385	6.050	6.050	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.029	-0.048	41.706	0.019	0.019	0.000	0.000	0.000	0.000
163	A	173	GLN	0	0.041	0.006	44.615	0.173	0.173	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.857	-0.946	40.142	-7.232	-7.232	0.000	0.000	0.000	0.000
165	A	175	MET	0	-0.015	0.009	41.202	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	176	ASP	-1	-0.829	-0.907	43.399	-6.331	-6.331	0.000	0.000	0.000	0.000
167	A	177	TYR	0	-0.024	-0.026	44.869	0.123	0.123	0.000	0.000	0.000	0.000
168	A	178	PHE	0	0.003	-0.006	39.668	0.013	0.013	0.000	0.000	0.000	0.000
169	A	179	MET	0	-0.002	-0.016	44.228	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.906	-0.953	46.483	-5.975	-5.975	0.000	0.000	0.000	0.000
171	A	181	ILE	0	-0.128	-0.057	46.635	0.078	0.078	0.000	0.000	0.000	0.000
172	A	182	PHE	0	-0.039	-0.032	43.035	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.020	-0.006	43.772	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.003	0.010	46.063	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	185	SER	0	-0.001	-0.006	46.985	0.110	0.110	0.000	0.000	0.000	0.000
176	A	186	PHE	0	-0.051	0.018	40.866	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	187	HIS	0	-0.039	-0.030	46.452	0.107	0.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)