FMO DATABASE

FMODB ID: 3J9ZL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1884169.086419
FMO2-HF: Nuclear repulsion	1812656.158785
FMO2-HF: Total energy	-71512.927634
FMO2-MP2: Total energy	-71719.694562

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.
-54.231	-52.627	-0.01	-0.818	-0.776	0.002

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 : 0.957 / q_NPA : 0.955

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	0.025	-0.009	3.852	1.996	3.600	-0.010	-0.818	-0.776	0.002
4	A	5	HIS	0	0.025	0.005	6.508	1.147	1.147	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.068	0.046	9.623	1.792	1.792	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.068	0.018	11.537	1.267	1.267	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.035	-0.011	12.563	1.185	1.185	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.032	-0.033	12.740	1.874	1.874	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.072	0.046	15.593	1.037	1.037	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.021	-0.001	17.240	1.329	1.329	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.956	0.971	17.831	15.930	15.930	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.063	0.040	20.842	0.571	0.571	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.851	0.921	21.413	14.639	14.639	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.079	-0.036	22.547	0.289	0.289	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.001	0.021	22.986	0.340	0.340	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.060	-0.040	27.158	0.334	0.334	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.913	0.959	30.063	9.471	9.471	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.084	-0.045	32.785	0.309	0.309	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.012	0.003	33.575	0.214	0.214	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.050	-0.026	36.180	0.105	0.105	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.005	0.014	39.598	0.159	0.159	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.813	0.902	40.507	6.643	6.643	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.019	-0.009	38.319	0.050	0.050	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.039	-0.023	41.265	0.030	0.030	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.793	0.861	34.135	8.931	8.931	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.017	0.000	34.435	0.087	0.087	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.733	-0.848	32.986	-8.791	-8.791	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.004	0.002	28.436	-0.320	-0.320	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.085	0.028	25.523	0.140	0.140	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.041	-0.002	25.359	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.847	-0.898	26.753	-9.604	-9.604	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.005	0.007	30.483	0.261	0.261	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.024	-0.007	26.637	0.117	0.117	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.042	-0.007	28.275	0.028	0.028	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.036	0.009	29.744	0.245	0.245	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.070	0.012	30.994	0.244	0.244	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.018	-0.012	28.624	0.148	0.148	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.053	-0.026	30.674	0.243	0.243	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.022	0.009	33.719	0.223	0.223	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.021	0.010	32.204	0.215	0.215	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.017	-0.008	32.441	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.004	0.001	34.163	0.199	0.199	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.009	0.001	37.321	0.214	0.214	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.025	0.011	35.101	0.187	0.187	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.011	-0.005	37.119	0.160	0.160	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.047	-0.020	38.815	0.219	0.219	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.816	0.894	38.797	7.651	7.651	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.030	-0.018	36.822	0.218	0.218	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.871	0.945	41.298	7.258	7.258	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.871	0.934	43.851	6.447	6.447	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.006	-0.001	44.772	0.156	0.156	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.008	0.019	45.070	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.004	0.008	40.803	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.026	-0.027	38.050	0.033	0.033	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.018	0.023	34.354	-0.172	-0.172	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.010	-0.001	29.414	-0.208	-0.208	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.043	0.019	31.280	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.831	-0.921	28.147	-9.419	-9.419	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.927	0.977	22.221	11.187	11.187	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.003	0.006	27.324	-0.206	-0.206	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.005	0.004	28.836	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.008	-0.011	21.362	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.022	-0.011	24.168	-0.412	-0.412	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.009	0.009	25.814	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.082	-0.039	23.513	0.022	0.022	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.049	-0.032	17.673	-0.685	-0.685	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.047	-0.005	23.051	0.096	0.096	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.794	-0.905	25.142	-10.425	-10.425	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.031	-0.022	20.067	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.012	-0.003	20.167	-0.592	-0.592	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.815	-0.914	21.249	-10.902	-10.902	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.101	-0.052	17.943	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.097	-0.054	16.247	-0.600	-0.600	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.046	-0.023	20.342	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.057	-0.016	24.154	0.344	0.344	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.796	-0.923	26.435	-9.278	-9.278	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.042	-0.014	29.525	0.111	0.111	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.003	0.004	31.724	0.126	0.126	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.016	-0.015	35.224	0.108	0.108	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.012	0.028	35.779	0.286	0.286	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.019	-0.018	33.096	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.871	-0.935	30.323	-9.383	-9.383	0.000	0.000	0.000	0.000
83	A	93	TYR	0	0.032	0.011	27.465	-0.282	-0.282	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.844	0.902	28.385	9.414	9.414	0.000	0.000	0.000	0.000
85	A	95	ALA	0	0.017	0.020	27.296	-0.304	-0.304	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.010	-0.013	25.365	-0.432	-0.432	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.798	-0.870	23.819	-10.670	-10.670	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.905	0.935	22.932	10.735	10.735	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.066	-0.032	20.320	-0.604	-0.604	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.002	0.005	19.219	-0.771	-0.771	0.000	0.000	0.000	0.000
91	A	101	GLN	0	0.008	-0.026	18.395	-0.618	-0.618	0.000	0.000	0.000	0.000
92	A	102	GLN	0	-0.052	-0.030	15.161	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	103	LYS	1	0.852	0.914	13.979	15.728	15.728	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.002	0.001	13.654	-1.324	-1.324	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.030	0.007	13.109	-1.256	-1.256	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.843	-0.914	11.390	-18.085	-18.085	0.000	0.000	0.000	0.000
97	A	107	MET	0	-0.085	-0.022	8.678	-2.063	-2.063	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.013	0.033	7.966	-2.899	-2.899	0.000	0.000	0.000	0.000
99	A	109	PRO	0	-0.003	-0.015	5.586	-0.678	-0.678	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.814	-0.908	6.390	-20.877	-20.877	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-1.000	-0.996	7.888	-22.429	-22.429	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.010	0.008	9.403	0.854	0.854	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.803	0.894	8.417	23.065	23.065	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.865	-0.940	12.607	-15.495	-15.495	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.032	-0.008	14.803	0.899	0.899	0.000	0.000	0.000	0.000
106	A	116	PHE	0	-0.005	-0.018	13.298	0.516	0.516	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.054	0.027	16.105	0.492	0.492	0.000	0.000	0.000	0.000
108	A	118	PRO	0	-0.068	-0.034	17.663	0.576	0.576	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.057	-0.033	18.654	0.506	0.506	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.033	0.000	17.124	0.073	0.073	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.746	-0.852	20.415	-11.301	-11.301	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.839	-0.896	22.593	-10.798	-10.798	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.068	-0.040	21.932	0.686	0.686	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.001	-0.010	24.014	0.289	0.289	0.000	0.000	0.000	0.000
115	A	125	TYR	0	-0.038	-0.012	25.055	0.290	0.290	0.000	0.000	0.000	0.000
116	A	126	SER	0	0.042	-0.020	28.615	0.284	0.284	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.890	-0.964	32.061	-8.384	-8.384	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.832	-0.913	34.942	-7.511	-7.511	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.816	-0.881	28.963	-9.701	-9.701	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.861	0.924	29.432	9.438	9.438	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.058	0.004	32.753	0.080	0.080	0.000	0.000	0.000	0.000
122	A	132	LEU	0	0.021	-0.001	34.453	0.030	0.030	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.040	0.028	29.601	0.053	0.053	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.913	0.943	32.795	8.381	8.381	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.001	0.029	35.101	0.215	0.215	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.045	0.023	34.229	0.132	0.132	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.825	-0.896	33.211	-8.660	-8.660	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.004	-0.003	35.010	0.081	0.081	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.002	0.000	38.632	0.158	0.158	0.000	0.000	0.000	0.000
130	A	140	CYS	0	-0.024	0.008	35.597	0.083	0.083	0.000	0.000	0.000	0.000
131	A	141	ALA	0	0.017	0.008	36.992	0.062	0.062	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.028	-0.040	38.414	0.151	0.151	0.000	0.000	0.000	0.000
133	A	143	LEU	0	-0.006	-0.006	39.653	0.160	0.160	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.851	0.933	37.800	8.231	8.231	0.000	0.000	0.000	0.000
135	A	145	CYS	0	-0.085	-0.045	40.586	0.117	0.117	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.009	0.003	43.596	0.156	0.156	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.909	-0.957	40.563	-7.634	-7.634	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.748	-0.848	41.346	-7.406	-7.406	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.038	-0.030	44.839	0.144	0.144	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.018	0.005	47.763	0.151	0.151	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.049	-0.012	46.377	0.094	0.094	0.000	0.000	0.000	0.000
142	A	152	GLY	0	0.002	0.000	48.374	0.034	0.034	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.073	-0.055	44.324	0.236	0.236	0.000	0.000	0.000	0.000
144	A	154	ASN	0	-0.004	-0.028	47.807	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.812	-0.883	45.255	-6.833	-6.833	0.000	0.000	0.000	0.000
146	A	156	PHE	0	0.023	0.003	40.270	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.006	0.007	45.688	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.007	-0.007	46.787	0.009	0.009	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.034	-0.011	42.460	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	160	LYS	1	0.892	0.934	44.248	6.219	6.219	0.000	0.000	0.000	0.000
151	A	161	THR	0	0.035	0.018	46.106	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.892	0.935	39.574	7.407	7.407	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.008	0.015	39.684	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.739	-0.842	43.702	-6.306	-6.306	0.000	0.000	0.000	0.000
155	A	165	ALA	0	-0.011	-0.001	46.717	0.037	0.037	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.077	-0.053	40.096	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.003	-0.009	41.882	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.827	-0.913	44.064	-6.151	-6.151	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.066	-0.028	43.758	0.011	0.011	0.000	0.000	0.000	0.000
160	A	170	ARG	1	0.736	0.847	36.228	7.850	7.850	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.795	0.861	42.167	6.024	6.024	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.030	-0.030	41.840	0.028	0.028	0.000	0.000	0.000	0.000
163	A	173	GLN	0	0.024	0.011	44.710	0.166	0.166	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.807	-0.918	40.351	-7.163	-7.163	0.000	0.000	0.000	0.000
165	A	175	MET	0	-0.011	0.012	41.450	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	176	ASP	-1	-0.788	-0.857	43.818	-6.229	-6.229	0.000	0.000	0.000	0.000
167	A	177	TYR	0	0.002	-0.016	45.240	0.119	0.119	0.000	0.000	0.000	0.000
168	A	178	PHE	0	0.018	-0.006	40.490	0.006	0.006	0.000	0.000	0.000	0.000
169	A	179	MET	0	-0.005	-0.015	44.717	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.920	-0.950	47.004	-5.858	-5.858	0.000	0.000	0.000	0.000
171	A	181	ILE	0	-0.102	-0.046	47.133	0.071	0.071	0.000	0.000	0.000	0.000
172	A	182	PHE	0	-0.055	-0.036	43.793	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	183	VAL	0	0.000	0.006	44.017	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.034	0.023	46.174	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	185	SER	0	-0.015	-0.003	46.732	0.115	0.115	0.000	0.000	0.000	0.000
176	A	186	PHE	0	-0.058	-0.002	41.112	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	187	HIS	0	-0.077	-0.047	46.660	0.164	0.164	0.000	0.000	0.000	0.000

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