FMO DATABASE

FMODB ID: K3M13

Calculation Name: 2I5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5H

Chain ID: A

ChEMBL ID:

UniProt ID: O28741

Base Structure: X-ray

Registration Date: 2023-06-19

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2027300.149176
FMO2-HF: Nuclear repulsion	1953064.236604
FMO2-HF: Total energy	-74235.912572
FMO2-MP2: Total energy	-74455.122901

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:16:GLU)

Summations of interaction energy for fragment #1(A:16:GLU)

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.
-330.027	-335.239	51.573	-20.412	-25.949	0.209

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.784 / q_NPA : -0.880

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	18	TYR	0	0.054	0.006	3.521	-8.405	-6.616	-0.005	-0.845	-0.940	0.001
4	A	19	ALA	0	-0.024	-0.011	3.018	10.712	12.188	0.163	-0.742	-0.897	-0.007
5	A	20	TYR	0	0.030	0.016	4.976	-5.930	-5.856	-0.001	-0.004	-0.069	0.000
6	A	21	VAL	0	-0.046	-0.018	8.567	1.401	1.401	0.000	0.000	0.000	0.000
7	A	22	LEU	0	-0.017	-0.001	9.305	-0.605	-0.605	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.763	-0.864	12.600	15.111	15.111	0.000	0.000	0.000	0.000
9	A	24	PHE	0	-0.010	-0.017	14.215	0.964	0.964	0.000	0.000	0.000	0.000
10	A	25	MET	0	0.012	0.024	16.103	-0.971	-0.971	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.009	-0.002	19.339	0.042	0.042	0.000	0.000	0.000	0.000
12	A	27	TYR	0	-0.002	-0.006	21.646	-0.260	-0.260	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.006	-0.005	19.167	-0.225	-0.225	0.000	0.000	0.000	0.000
14	A	29	HIS	0	0.001	-0.026	15.874	-0.835	-0.835	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.021	0.012	20.883	-0.385	-0.385	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.882	-0.944	23.943	11.573	11.573	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.830	-0.891	22.789	12.291	12.291	0.000	0.000	0.000	0.000
18	A	33	LYS	1	0.961	0.969	24.635	-10.953	-10.953	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.754	0.874	20.257	-13.403	-13.403	0.000	0.000	0.000	0.000
20	A	35	PRO	0	0.040	0.013	27.563	0.042	0.042	0.000	0.000	0.000	0.000
21	A	36	ILE	0	0.082	0.034	27.640	0.322	0.322	0.000	0.000	0.000	0.000
22	A	37	HIS	0	0.023	0.015	26.843	0.436	0.436	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.913	0.951	25.408	-10.726	-10.726	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.805	0.928	22.966	-10.890	-10.890	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.816	-0.907	17.559	14.890	14.890	0.000	0.000	0.000	0.000
26	A	41	PRO	0	0.005	0.018	18.536	0.155	0.155	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.014	-0.009	15.042	0.620	0.620	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.026	0.011	12.440	-0.570	-0.570	0.000	0.000	0.000	0.000
29	A	44	GLN	0	-0.029	-0.010	10.524	0.768	0.768	0.000	0.000	0.000	0.000
30	A	45	VAL	0	0.016	0.004	5.802	-0.929	-0.929	0.000	0.000	0.000	0.000
31	A	46	VAL	0	0.019	0.014	5.503	1.141	1.141	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.016	-0.013	2.187	-4.659	-5.317	4.849	-2.537	-1.655	0.009
33	A	48	GLU	-1	-0.799	-0.888	3.172	42.184	40.856	0.639	2.154	-1.465	0.003
34	A	49	ARG	1	0.901	0.966	1.977	-67.571	-68.000	6.489	-2.580	-3.480	0.037
35	A	50	ASN	0	-0.030	-0.038	1.817	-43.932	-47.964	17.190	-6.356	-6.801	0.079
36	A	51	PHE	0	0.026	0.012	3.345	-8.281	-7.482	0.442	-0.046	-1.195	0.004
37	A	52	THR	0	-0.068	-0.052	1.742	-46.369	-50.357	19.740	-8.531	-7.222	0.082
38	A	53	LEU	0	0.011	0.019	3.701	-3.852	-3.147	0.029	-0.298	-0.436	0.002
39	A	54	LEU	0	-0.024	-0.016	3.214	-1.582	-1.099	0.036	-0.091	-0.427	0.000
40	A	55	GLU	-1	-0.745	-0.827	6.777	17.161	17.161	0.000	0.000	0.000	0.000
41	A	56	VAL	0	0.001	-0.007	7.843	0.564	0.564	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.019	0.014	10.828	-0.876	-0.876	0.000	0.000	0.000	0.000
43	A	58	ILE	0	-0.010	0.004	12.964	0.872	0.872	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.762	0.848	15.443	-15.969	-15.969	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.983	0.972	17.824	-11.894	-11.894	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.034	0.024	21.508	0.011	0.011	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.878	0.939	17.728	-14.344	-14.344	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.034	-0.026	19.562	-0.319	-0.319	0.000	0.000	0.000	0.000
49	A	64	PRO	0	-0.007	-0.001	14.433	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	65	LEU	0	0.013	0.016	16.370	-0.620	-0.620	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.003	-0.010	15.038	1.343	1.343	0.000	0.000	0.000	0.000
52	A	67	MET	0	-0.017	-0.009	12.979	-0.104	-0.104	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.833	-0.900	12.997	18.718	18.718	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.801	0.877	7.959	-28.275	-28.275	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.008	-0.002	7.796	-1.706	-1.706	0.000	0.000	0.000	0.000
56	A	71	TYR	0	0.012	0.006	7.151	2.644	2.644	0.000	0.000	0.000	0.000
57	A	72	ILE	0	-0.057	-0.042	2.377	-1.853	-2.010	2.003	-0.534	-1.312	-0.001
58	A	73	GLY	0	0.047	0.030	6.221	0.035	0.035	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.892	0.936	6.275	-27.389	-27.389	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.059	0.051	9.895	-1.366	-1.366	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.826	-0.893	12.400	14.840	14.840	0.000	0.000	0.000	0.000
62	A	77	ARG	1	0.832	0.925	8.108	-22.257	-22.257	0.000	0.000	0.000	0.000
63	A	78	ASP	-1	-0.855	-0.910	13.012	15.987	15.987	0.000	0.000	0.000	0.000
64	A	79	VAL	0	-0.006	-0.004	12.786	-0.852	-0.852	0.000	0.000	0.000	0.000
65	A	80	VAL	0	0.038	0.022	8.914	-0.745	-0.745	0.000	0.000	0.000	0.000
66	A	81	TYR	0	-0.011	-0.008	11.979	-0.262	-0.262	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.881	0.931	11.527	-16.286	-16.286	0.000	0.000	0.000	0.000
68	A	83	ILE	0	0.049	0.030	5.105	0.040	0.040	0.000	0.000	0.000	0.000
69	A	84	LYS	1	0.761	0.870	9.176	-17.723	-17.723	0.000	0.000	0.000	0.000
70	A	85	ARG	1	0.879	0.916	10.281	-19.695	-19.695	0.000	0.000	0.000	0.000
71	A	86	ARG	1	0.970	0.995	5.055	-44.178	-44.124	-0.001	-0.002	-0.050	0.000
72	A	87	LEU	0	-0.053	-0.017	8.231	-2.868	-2.868	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.805	0.868	9.665	-15.637	-15.637	0.000	0.000	0.000	0.000
74	A	89	TYR	0	0.051	-0.002	12.402	-0.908	-0.908	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.857	-0.934	13.768	15.976	15.976	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.777	-0.851	13.412	18.703	18.703	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.026	0.003	10.561	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	93	THR	0	0.003	-0.036	14.553	-1.016	-1.016	0.000	0.000	0.000	0.000
79	A	94	PRO	0	0.019	-0.006	17.263	0.615	0.615	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.047	0.051	18.439	0.028	0.028	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.051	0.018	13.186	0.525	0.525	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.744	0.855	14.401	-15.832	-15.832	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.020	-0.011	16.304	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.851	-0.939	15.556	16.879	16.879	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.041	-0.005	9.688	0.946	0.946	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.018	-0.024	12.891	1.617	1.617	0.000	0.000	0.000	0.000
87	A	102	TYR	0	0.036	0.026	15.012	0.406	0.406	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.033	0.011	10.183	0.442	0.442	0.000	0.000	0.000	0.000
89	A	104	ILE	0	-0.039	-0.018	9.438	1.639	1.639	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.867	-0.934	11.303	17.739	17.739	0.000	0.000	0.000	0.000
91	A	106	HIS	0	0.028	0.014	12.891	-0.662	-0.662	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.003	0.009	6.962	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	108	ILE	0	-0.071	-0.034	10.528	-0.357	-0.357	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.804	0.884	12.099	-18.281	-18.281	0.000	0.000	0.000	0.000
95	A	110	GLN	0	-0.069	-0.024	11.633	-2.050	-2.050	0.000	0.000	0.000	0.000
96	A	111	ASP	-1	-0.880	-0.951	10.912	25.966	25.966	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.766	-0.876	12.945	16.593	16.593	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.872	0.942	15.789	-15.873	-15.873	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.858	0.912	12.039	-22.465	-22.465	0.000	0.000	0.000	0.000
100	A	115	TYR	0	0.017	0.012	8.295	0.582	0.582	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.013	-0.013	14.870	-1.022	-1.022	0.000	0.000	0.000	0.000
102	A	117	ASP	-1	-0.814	-0.906	16.859	17.026	17.026	0.000	0.000	0.000	0.000
103	A	118	PHE	0	-0.016	-0.002	15.991	-0.618	-0.618	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.019	0.004	18.090	-0.805	-0.805	0.000	0.000	0.000	0.000
105	A	120	ASN	0	-0.053	-0.035	21.251	-1.146	-1.146	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.819	0.913	20.914	-14.548	-14.548	0.000	0.000	0.000	0.000
107	A	122	ALA	0	0.042	0.022	20.718	-0.579	-0.579	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.756	-0.836	20.931	15.520	15.520	0.000	0.000	0.000	0.000
109	A	124	SER	0	0.013	-0.010	21.017	-0.782	-0.782	0.000	0.000	0.000	0.000
110	A	125	ILE	0	-0.021	-0.018	22.945	0.235	0.235	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.041	-0.012	22.072	0.170	0.170	0.000	0.000	0.000	0.000
112	A	127	THR	0	0.031	0.006	24.515	-0.496	-0.496	0.000	0.000	0.000	0.000
113	A	128	ARG	1	0.903	0.960	27.952	-9.794	-9.794	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.019	0.001	22.953	-0.414	-0.414	0.000	0.000	0.000	0.000
115	A	130	HIS	0	0.021	-0.028	24.056	-0.286	-0.286	0.000	0.000	0.000	0.000
116	A	131	GLN	0	0.042	0.037	19.417	0.393	0.393	0.000	0.000	0.000	0.000
117	A	132	LEU	0	0.008	0.004	19.979	0.561	0.561	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.783	-0.897	21.640	12.120	12.120	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.031	0.002	17.641	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.001	0.010	16.844	0.988	0.988	0.000	0.000	0.000	0.000
121	A	136	PRO	0	-0.021	-0.021	17.927	-0.989	-0.989	0.000	0.000	0.000	0.000
122	A	137	GLY	0	0.019	0.010	20.792	0.109	0.109	0.000	0.000	0.000	0.000
123	A	138	VAL	0	-0.040	-0.013	22.870	-0.573	-0.573	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.074	0.030	24.685	0.208	0.208	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.822	0.883	27.295	-11.524	-11.524	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.995	0.995	30.189	-9.667	-9.667	0.000	0.000	0.000	0.000
127	A	142	MET	0	0.013	0.026	26.737	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	143	MET	0	-0.011	0.019	26.141	0.241	0.241	0.000	0.000	0.000	0.000
129	A	144	TRP	0	0.035	0.010	27.427	0.111	0.111	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.006	0.014	30.193	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	146	ILE	0	-0.003	-0.005	24.009	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	147	ILE	0	-0.015	-0.013	27.144	0.018	0.018	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.797	-0.895	29.217	9.325	9.325	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.803	-0.882	30.034	9.784	9.784	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.767	0.871	23.927	-13.483	-13.483	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.781	0.877	29.171	-9.562	-9.562	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.828	0.920	32.523	-9.566	-9.566	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.873	0.909	28.577	-11.127	-11.127	0.000	0.000	0.000	0.000
139	A	154	PRO	0	0.026	0.027	25.462	0.130	0.130	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.032	-0.016	23.648	-0.249	-0.249	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.815	-0.918	23.171	14.290	14.290	0.000	0.000	0.000	0.000
142	A	157	SER	0	0.037	0.028	21.591	0.165	0.165	0.000	0.000	0.000	0.000
143	A	158	PHE	0	0.004	-0.027	15.537	-0.418	-0.418	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.780	-0.856	21.722	12.016	12.016	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.731	-0.839	25.201	11.138	11.138	0.000	0.000	0.000	0.000
146	A	161	ILE	0	-0.022	-0.015	21.491	-0.388	-0.388	0.000	0.000	0.000	0.000
147	A	162	ALA	0	-0.014	-0.013	25.162	-0.411	-0.411	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.026	-0.009	26.828	-0.676	-0.676	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.698	0.858	28.401	-11.711	-11.711	0.000	0.000	0.000	0.000
150	A	165	VAL	0	-0.016	-0.015	27.178	-0.403	-0.403	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.878	0.922	29.867	-9.524	-9.524	0.000	0.000	0.000	0.000
152	A	167	GLY	0	0.025	0.016	31.537	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.051	-0.022	24.137	0.151	0.151	0.000	0.000	0.000	0.000
154	A	169	GLN	0	-0.002	0.003	23.139	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.831	0.864	22.392	-13.359	-13.359	0.000	0.000	0.000	0.000
156	A	171	PRO	0	0.026	0.020	20.222	0.542	0.542	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.722	-0.849	17.224	16.378	16.378	0.000	0.000	0.000	0.000
158	A	173	LYS	1	1.014	1.012	16.806	-14.346	-14.346	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.049	0.003	18.166	0.438	0.438	0.000	0.000	0.000	0.000
160	A	175	ILE	0	0.026	0.020	13.075	0.478	0.478	0.000	0.000	0.000	0.000
161	A	176	VAL	0	0.027	0.016	13.359	1.583	1.583	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.049	-0.049	13.930	0.518	0.518	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.783	0.871	13.511	-21.171	-21.171	0.000	0.000	0.000	0.000
164	A	179	ILE	0	0.022	0.024	8.524	0.155	0.155	0.000	0.000	0.000	0.000
165	A	180	ILE	0	0.012	-0.003	10.892	0.873	0.873	0.000	0.000	0.000	0.000
166	A	181	TYR	0	-0.006	0.011	13.031	-0.460	-0.460	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.747	-0.838	10.648	27.238	27.238	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.022	-0.009	7.955	-0.340	-0.340	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.850	0.941	10.558	-19.658	-19.658	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.066	-0.018	13.629	-2.407	-2.407	0.000	0.000	0.000	0.000
171	A	186	PRO	0	0.065	0.028	11.839	0.477	0.477	0.000	0.000	0.000	0.000
172	A	187	GLN	0	0.055	0.031	13.127	1.349	1.349	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.045	-0.020	14.349	-1.069	-1.069	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.958	0.981	15.611	-13.969	-13.969	0.000	0.000	0.000	0.000
175	A	190	TYR	0	0.012	-0.002	15.713	-0.287	-0.287	0.000	0.000	0.000	0.000
176	A	191	LYS	1	0.801	0.882	10.058	-24.810	-24.810	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.005	-0.005	11.217	1.017	1.017	0.000	0.000	0.000	0.000
178	A	193	PHE	0	0.008	-0.007	9.012	-0.314	-0.314	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.009	-0.022	5.872	4.552	4.552	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.034	-0.002	6.270	4.011	4.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)