FMO DATABASE

FMODB ID: R5V38

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2022260.676425
FMO2-HF: Nuclear repulsion	1948026.30853
FMO2-HF: Total energy	-74234.367895
FMO2-MP2: Total energy	-74453.62897

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.
-304.005	-296.776	30.129	-15.225	-22.128	0.191

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 : -0.804 / q_NPA : -0.927

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	-0.005	-0.012	3.197	-10.062	-8.224	0.008	-0.801	-1.045	0.001
4	A	19	ALA	0	-0.021	-0.002	3.198	13.770	15.076	0.089	-0.615	-0.779	-0.005
5	A	20	TYR	0	0.028	0.015	5.130	-6.860	-6.782	-0.001	-0.002	-0.075	0.000
6	A	21	VAL	0	-0.041	-0.017	8.777	1.170	1.170	0.000	0.000	0.000	0.000
7	A	22	LEU	0	-0.012	-0.005	9.921	-0.630	-0.630	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.795	-0.899	13.087	15.300	15.300	0.000	0.000	0.000	0.000
9	A	24	PHE	0	0.012	0.004	14.705	0.825	0.825	0.000	0.000	0.000	0.000
10	A	25	MET	0	0.001	0.012	16.271	-1.060	-1.060	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.014	0.009	19.476	0.009	0.009	0.000	0.000	0.000	0.000
12	A	27	TYR	0	0.003	-0.015	21.616	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.025	-0.006	19.450	-0.265	-0.265	0.000	0.000	0.000	0.000
14	A	29	HIS	0	-0.005	-0.030	16.298	-0.800	-0.800	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.030	0.010	21.240	-0.437	-0.437	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.894	-0.936	24.103	11.239	11.239	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.876	-0.915	22.970	12.192	12.192	0.000	0.000	0.000	0.000
18	A	33	LYS	1	0.988	0.978	24.999	-10.597	-10.597	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.776	0.884	21.159	-13.028	-13.028	0.000	0.000	0.000	0.000
20	A	35	PRO	0	0.049	0.020	27.912	0.086	0.086	0.000	0.000	0.000	0.000
21	A	36	ILE	0	0.109	0.034	27.893	0.321	0.321	0.000	0.000	0.000	0.000
22	A	37	HIS	0	0.020	0.021	27.019	0.360	0.360	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.899	0.947	24.448	-10.895	-10.895	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.838	0.938	22.928	-10.625	-10.625	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.886	-0.934	17.765	14.857	14.857	0.000	0.000	0.000	0.000
26	A	41	PRO	0	-0.003	0.012	18.450	0.208	0.208	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.040	-0.027	14.997	0.682	0.682	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.036	0.025	12.322	-0.598	-0.598	0.000	0.000	0.000	0.000
29	A	44	GLN	0	-0.008	0.013	10.852	1.071	1.071	0.000	0.000	0.000	0.000
30	A	45	VAL	0	0.001	-0.009	6.023	-0.616	-0.616	0.000	0.000	0.000	0.000
31	A	46	VAL	0	0.017	0.007	5.852	0.772	0.772	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.042	-0.026	2.389	-4.829	-5.181	5.075	-3.084	-1.639	0.022
33	A	48	GLU	-1	-0.789	-0.912	3.319	43.748	42.553	0.383	2.256	-1.445	0.004
34	A	49	ARG	1	0.888	0.963	2.103	-75.308	-73.992	7.038	-3.598	-4.755	0.053
35	A	50	ASN	0	-0.006	-0.012	1.885	-29.153	-31.449	10.201	-3.826	-4.079	0.055
36	A	51	PHE	0	0.027	0.011	2.856	-14.240	-13.500	0.598	-0.019	-1.318	0.007
37	A	52	THR	0	-0.074	-0.029	2.256	-36.576	-30.470	3.334	-4.613	-4.827	0.053
38	A	53	LEU	0	0.017	0.023	4.220	-0.367	-0.133	0.001	-0.089	-0.145	0.000
39	A	54	LEU	0	-0.020	-0.017	3.313	-2.655	-2.268	0.028	-0.078	-0.336	0.000
40	A	55	GLU	-1	-0.748	-0.849	7.194	17.654	17.654	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.022	-0.025	7.762	0.214	0.214	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.064	0.036	10.860	-0.601	-0.601	0.000	0.000	0.000	0.000
43	A	58	ILE	0	-0.015	0.000	12.746	1.073	1.073	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.917	0.960	15.241	-16.344	-16.344	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.984	0.967	17.579	-12.111	-12.111	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.023	0.012	21.160	0.102	0.102	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.903	0.980	17.165	-14.657	-14.657	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.014	-0.018	19.573	-0.111	-0.111	0.000	0.000	0.000	0.000
49	A	64	PRO	0	-0.022	-0.013	14.384	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	65	LEU	0	0.014	0.022	16.319	-0.680	-0.680	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.039	0.016	15.159	1.404	1.404	0.000	0.000	0.000	0.000
52	A	67	MET	0	-0.030	-0.024	13.526	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.836	-0.898	13.165	19.468	19.468	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.811	0.907	7.982	-30.224	-30.224	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.026	-0.025	7.470	-2.235	-2.235	0.000	0.000	0.000	0.000
56	A	71	TYR	0	0.034	0.021	6.844	3.489	3.489	0.000	0.000	0.000	0.000
57	A	72	ILE	0	-0.061	-0.040	2.177	-2.178	-3.111	3.375	-0.756	-1.685	0.001
58	A	73	GLY	0	0.081	0.030	5.643	0.365	0.365	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.889	0.928	6.101	-26.712	-26.712	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.044	0.043	9.148	-1.388	-1.388	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.924	-0.959	12.104	15.545	15.545	0.000	0.000	0.000	0.000
62	A	77	ARG	1	0.798	0.901	7.787	-22.733	-22.733	0.000	0.000	0.000	0.000
63	A	78	ASP	-1	-0.834	-0.911	12.806	16.644	16.644	0.000	0.000	0.000	0.000
64	A	79	VAL	0	-0.030	-0.026	12.647	-0.937	-0.937	0.000	0.000	0.000	0.000
65	A	80	VAL	0	0.040	0.021	8.791	-0.838	-0.838	0.000	0.000	0.000	0.000
66	A	81	TYR	0	-0.050	-0.026	11.855	-0.723	-0.723	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.898	0.929	11.552	-16.472	-16.472	0.000	0.000	0.000	0.000
68	A	83	ILE	0	0.036	0.031	5.118	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	84	LYS	1	0.808	0.897	9.262	-17.645	-17.645	0.000	0.000	0.000	0.000
70	A	85	ARG	1	0.905	0.950	10.553	-18.720	-18.720	0.000	0.000	0.000	0.000
71	A	86	ARG	1	0.983	1.000	6.989	-34.668	-34.668	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.063	-0.026	8.659	-2.368	-2.368	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.865	0.913	10.100	-15.153	-15.153	0.000	0.000	0.000	0.000
74	A	89	TYR	0	0.077	0.006	12.816	-0.786	-0.786	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.988	-1.010	13.989	15.600	15.600	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.773	-0.853	13.820	17.940	17.940	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.056	-0.012	10.983	0.135	0.135	0.000	0.000	0.000	0.000
78	A	93	THR	0	0.021	-0.016	14.882	-0.916	-0.916	0.000	0.000	0.000	0.000
79	A	94	PRO	0	0.021	-0.011	17.565	0.614	0.614	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.052	0.032	19.006	0.136	0.136	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.053	0.031	13.748	0.518	0.518	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.835	0.925	15.011	-15.442	-15.442	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.039	-0.021	16.628	0.057	0.057	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.868	-0.942	15.632	17.337	17.337	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.056	-0.010	9.837	0.972	0.972	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.038	-0.033	12.653	1.622	1.622	0.000	0.000	0.000	0.000
87	A	102	TYR	0	0.053	0.031	14.747	0.145	0.145	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.044	0.015	10.168	0.476	0.476	0.000	0.000	0.000	0.000
89	A	104	ILE	0	-0.040	-0.020	9.031	1.623	1.623	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.947	-0.985	10.920	18.350	18.350	0.000	0.000	0.000	0.000
91	A	106	HIS	0	0.002	-0.001	12.281	-0.950	-0.950	0.000	0.000	0.000	0.000
92	A	107	ILE	0	-0.008	-0.007	6.923	0.016	0.016	0.000	0.000	0.000	0.000
93	A	108	ILE	0	-0.041	-0.013	10.531	-0.182	-0.182	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.904	0.955	12.166	-18.601	-18.601	0.000	0.000	0.000	0.000
95	A	110	GLN	0	-0.040	0.007	11.509	-2.097	-2.097	0.000	0.000	0.000	0.000
96	A	111	ASP	-1	-0.889	-0.965	10.655	28.870	28.870	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.801	-0.903	12.813	16.612	16.612	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.959	0.976	15.716	-16.693	-16.693	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.949	0.976	11.401	-26.351	-26.351	0.000	0.000	0.000	0.000
100	A	115	TYR	0	0.029	0.012	8.592	-0.200	-0.200	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.071	-0.024	15.108	-1.065	-1.065	0.000	0.000	0.000	0.000
102	A	117	ASP	-1	-0.947	-0.987	16.943	16.600	16.600	0.000	0.000	0.000	0.000
103	A	118	PHE	0	-0.021	-0.001	15.725	-0.364	-0.364	0.000	0.000	0.000	0.000
104	A	119	PHE	0	-0.007	-0.005	17.791	-0.962	-0.962	0.000	0.000	0.000	0.000
105	A	120	ASN	0	-0.035	-0.027	21.007	-0.443	-0.443	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.867	0.919	21.622	-13.768	-13.768	0.000	0.000	0.000	0.000
107	A	122	ALA	0	0.035	0.033	21.046	-0.697	-0.697	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.759	-0.875	20.687	15.530	15.530	0.000	0.000	0.000	0.000
109	A	124	SER	0	-0.066	-0.037	21.417	-0.736	-0.736	0.000	0.000	0.000	0.000
110	A	125	ILE	0	0.018	-0.001	23.451	0.061	0.061	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.016	0.001	22.763	0.255	0.255	0.000	0.000	0.000	0.000
112	A	127	THR	0	-0.024	-0.025	25.227	-0.557	-0.557	0.000	0.000	0.000	0.000
113	A	128	ARG	1	0.874	0.948	28.708	-9.735	-9.735	0.000	0.000	0.000	0.000
114	A	129	MET	0	0.027	0.021	23.381	-0.200	-0.200	0.000	0.000	0.000	0.000
115	A	130	HIS	0	-0.009	-0.010	23.770	-0.278	-0.278	0.000	0.000	0.000	0.000
116	A	131	GLN	0	0.020	0.015	19.023	0.665	0.665	0.000	0.000	0.000	0.000
117	A	132	LEU	0	0.040	0.007	20.509	0.401	0.401	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.775	-0.886	22.193	11.824	11.824	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.078	-0.025	17.903	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.031	-0.007	17.007	0.828	0.828	0.000	0.000	0.000	0.000
121	A	136	PRO	0	0.002	-0.007	18.223	-0.920	-0.920	0.000	0.000	0.000	0.000
122	A	137	GLY	0	0.008	0.009	21.115	0.118	0.118	0.000	0.000	0.000	0.000
123	A	138	VAL	0	-0.020	-0.007	22.700	-0.528	-0.528	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.055	0.033	24.960	0.089	0.089	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.880	0.898	27.835	-10.913	-10.913	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.997	0.994	30.392	-9.641	-9.641	0.000	0.000	0.000	0.000
127	A	142	MET	0	0.020	0.020	26.592	-0.142	-0.142	0.000	0.000	0.000	0.000
128	A	143	MET	0	0.024	0.029	26.642	0.140	0.140	0.000	0.000	0.000	0.000
129	A	144	TRP	0	0.031	0.009	27.584	0.102	0.102	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.001	0.016	30.156	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	146	ILE	0	-0.003	-0.004	24.109	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	147	ILE	0	-0.050	-0.031	27.641	0.049	0.049	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.933	-0.968	29.192	9.305	9.305	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.810	-0.889	29.957	9.945	9.945	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.833	0.930	24.419	-13.202	-13.202	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.891	0.953	29.035	-9.934	-9.934	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.868	0.931	32.206	-9.502	-9.502	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.933	0.961	28.849	-11.066	-11.066	0.000	0.000	0.000	0.000
139	A	154	PRO	0	-0.013	0.026	25.914	0.246	0.246	0.000	0.000	0.000	0.000
140	A	155	PHE	0	0.014	-0.020	23.843	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.875	-0.942	24.111	13.729	13.729	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.001	-0.006	21.657	0.141	0.141	0.000	0.000	0.000	0.000
143	A	158	PHE	0	0.035	0.007	15.782	-0.305	-0.305	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.844	-0.911	22.123	11.698	11.698	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.725	-0.860	25.367	11.349	11.349	0.000	0.000	0.000	0.000
146	A	161	ILE	0	-0.016	-0.013	21.612	-0.445	-0.445	0.000	0.000	0.000	0.000
147	A	162	ALA	0	-0.026	-0.026	25.391	-0.339	-0.339	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.044	-0.005	26.963	-0.671	-0.671	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.689	0.840	28.806	-11.775	-11.775	0.000	0.000	0.000	0.000
150	A	165	VAL	0	-0.015	-0.008	26.967	-0.390	-0.390	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.906	0.941	29.605	-9.572	-9.572	0.000	0.000	0.000	0.000
152	A	167	GLY	0	-0.013	-0.009	31.383	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.047	-0.011	24.248	0.129	0.129	0.000	0.000	0.000	0.000
154	A	169	GLN	0	-0.001	0.000	23.623	0.094	0.094	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.898	0.912	21.944	-13.813	-13.813	0.000	0.000	0.000	0.000
156	A	171	PRO	0	0.041	0.026	20.024	0.382	0.382	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.710	-0.847	17.058	16.757	16.757	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.978	0.996	16.612	-14.012	-14.012	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.044	-0.013	18.114	0.401	0.401	0.000	0.000	0.000	0.000
160	A	175	ILE	0	0.019	0.017	12.847	0.355	0.355	0.000	0.000	0.000	0.000
161	A	176	VAL	0	0.016	0.008	13.228	1.359	1.359	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.048	-0.027	13.987	0.456	0.456	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.814	0.903	13.879	-20.095	-20.095	0.000	0.000	0.000	0.000
164	A	179	ILE	0	0.031	0.023	8.721	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	180	ILE	0	0.016	0.005	11.207	0.709	0.709	0.000	0.000	0.000	0.000
166	A	181	TYR	0	-0.042	-0.017	13.040	-0.446	-0.446	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.721	-0.844	11.099	25.943	25.943	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.048	-0.010	8.216	-0.566	-0.566	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.868	0.937	11.136	-18.676	-18.676	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.055	-0.019	14.545	-2.110	-2.110	0.000	0.000	0.000	0.000
171	A	186	PRO	0	0.060	0.029	12.818	0.277	0.277	0.000	0.000	0.000	0.000
172	A	187	GLN	0	0.045	0.035	14.093	0.463	0.463	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.007	0.010	15.067	-0.971	-0.971	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.983	0.987	16.733	-13.864	-13.864	0.000	0.000	0.000	0.000
175	A	190	TYR	0	0.004	-0.006	16.626	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	191	LYS	1	0.783	0.883	10.995	-22.868	-22.868	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.005	-0.005	12.219	0.604	0.604	0.000	0.000	0.000	0.000
178	A	193	PHE	0	0.008	-0.006	9.262	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.027	-0.021	6.526	3.739	3.739	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.045	-0.011	6.969	3.509	3.509	0.000	0.000	0.000	0.000

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