FMO DATABASE

FMODB ID: 7GLMK

Calculation Name: 3PIM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PIM

Chain ID: A

ChEMBL ID:

UniProt ID: P40029

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1983708.920794
FMO2-HF: Nuclear repulsion	1911121.808225
FMO2-HF: Total energy	-72587.112569
FMO2-MP2: Total energy	-72798.065261

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:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-6.505	-2.89	0.483	-1.499	-2.598	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.013

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	0	HIS	0	0.022	0.008	3.077	-5.692	-2.344	0.485	-1.493	-2.341	-0.008
4	A	1	GLY	0	0.059	0.030	5.178	-0.182	-0.051	-0.001	-0.004	-0.125	0.000
5	A	2	SER	0	-0.007	-0.013	4.433	-0.702	-0.566	-0.001	-0.002	-0.132	0.000
6	A	3	SER	0	-0.041	-0.019	6.352	-0.175	-0.175	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.018	0.022	8.204	-0.126	-0.126	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.036	-0.012	9.974	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	6	SER	0	-0.042	-0.052	11.606	0.001	0.001	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.926	0.953	9.972	-0.092	-0.092	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.035	-0.019	13.222	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.078	-0.012	15.207	0.001	0.001	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.942	0.971	16.080	0.290	0.290	0.000	0.000	0.000	0.000
14	A	11	TYR	0	0.017	-0.010	12.665	0.103	0.103	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.877	-0.935	14.809	-0.733	-0.733	0.000	0.000	0.000	0.000
16	A	13	PRO	0	0.020	0.006	12.105	0.083	0.083	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.033	-0.005	15.142	0.061	0.061	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.832	0.915	17.695	0.461	0.461	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.857	-0.930	18.224	-0.333	-0.333	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.817	0.897	18.086	0.109	0.109	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.016	0.008	14.141	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	19	ILE	0	-0.036	-0.010	18.346	0.028	0.028	0.000	0.000	0.000	0.000
23	A	20	THR	0	0.019	-0.012	17.636	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.040	-0.012	20.398	0.023	0.023	0.000	0.000	0.000	0.000
25	A	22	ALA	0	0.056	0.030	23.974	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	23	CYS	0	-0.023	-0.008	25.836	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	24	GLY	0	0.052	0.034	28.975	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	25	CYS	0	-0.043	-0.019	28.628	0.002	0.002	0.000	0.000	0.000	0.000
29	A	26	PHE	0	0.099	0.033	23.535	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	27	TRP	0	-0.032	-0.002	25.878	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.002	0.004	29.327	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	29	THR	0	0.011	-0.008	26.807	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.869	-0.959	25.263	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	31	HIS	0	-0.015	-0.004	28.118	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	32	MET	0	-0.047	-0.018	31.584	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	33	TYR	0	0.039	-0.002	28.057	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.971	0.992	26.763	0.134	0.134	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.898	0.965	30.803	0.048	0.048	0.000	0.000	0.000	0.000
39	A	36	TYR	0	-0.048	-0.045	33.705	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.010	-0.009	30.332	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.012	0.016	29.083	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.910	-0.943	29.485	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.740	0.858	30.198	0.097	0.097	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.048	-0.014	25.246	0.001	0.001	0.000	0.000	0.000	0.000
45	A	42	VAL	0	-0.077	-0.027	20.846	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.824	-0.924	20.765	-0.298	-0.298	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.081	-0.035	21.752	0.020	0.020	0.000	0.000	0.000	0.000
48	A	45	LYS	1	0.971	1.006	18.728	0.237	0.237	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.004	0.010	20.793	0.026	0.026	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.039	0.013	19.168	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	48	TYR	0	-0.035	-0.004	18.801	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	49	ALA	0	0.025	0.006	17.549	0.037	0.037	0.000	0.000	0.000	0.000
53	A	50	ASN	0	0.015	0.005	17.172	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.099	0.028	17.522	0.021	0.021	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.990	-0.979	15.658	0.529	0.529	0.000	0.000	0.000	0.000
56	A	53	GLU	-1	-0.874	-0.909	19.527	0.251	0.251	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.050	0.026	29.935	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.008	-0.013	29.749	0.015	0.015	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.917	0.959	30.420	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.921	0.969	22.031	-0.344	-0.344	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.016	0.029	24.309	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	68	CYS	0	-0.106	-0.007	24.345	0.023	0.023	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.069	0.032	24.439	0.006	0.006	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.029	0.007	21.751	0.031	0.031	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.900	-0.957	19.734	0.484	0.484	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.053	-0.040	22.480	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.826	-0.907	21.624	0.370	0.370	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.015	0.006	16.798	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.020	-0.018	21.970	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.833	-0.913	22.329	0.086	0.086	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.047	-0.029	19.618	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.019	-0.011	22.646	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.001	0.004	14.730	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.002	-0.011	20.045	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.015	0.003	18.754	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.036	-0.005	20.473	0.010	0.010	0.000	0.000	0.000	0.000
77	A	83	ASN	0	0.137	0.073	22.148	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.021	0.003	22.734	0.023	0.023	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.893	0.945	25.803	0.206	0.206	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.059	-0.013	27.892	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.006	0.001	27.343	0.015	0.015	0.000	0.000	0.000	0.000
82	A	88	THR	0	0.016	0.010	27.492	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.063	0.027	23.639	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.895	0.923	26.864	0.030	0.030	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.805	-0.890	30.361	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.009	0.009	25.143	0.006	0.006	0.000	0.000	0.000	0.000
87	A	93	THR	0	0.003	-0.007	27.790	0.013	0.013	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.886	-0.949	29.684	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	95	PHE	0	-0.095	-0.046	30.866	0.005	0.005	0.000	0.000	0.000	0.000
90	A	96	PHE	0	0.079	0.035	27.861	0.003	0.003	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.022	-0.019	31.188	0.009	0.009	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.912	0.950	34.082	0.023	0.023	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.035	-0.005	30.686	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	HIS	0	0.017	0.045	31.638	0.013	0.013	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.753	-0.839	35.456	0.044	0.044	0.000	0.000	0.000	0.000
96	A	102	PRO	0	-0.001	0.011	33.535	0.008	0.008	0.000	0.000	0.000	0.000
97	A	103	THR	0	-0.036	-0.042	34.598	0.009	0.009	0.000	0.000	0.000	0.000
98	A	104	THR	0	-0.015	-0.021	36.935	0.005	0.005	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.060	-0.034	38.398	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	ASN	0	0.011	0.028	35.382	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	SER	0	0.012	-0.021	35.916	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	GLN	0	-0.100	-0.024	37.950	0.011	0.011	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.084	0.023	38.301	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	110	PRO	0	-0.106	-0.038	37.640	0.008	0.008	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.846	-0.906	38.762	0.070	0.070	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.815	0.895	33.721	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.026	0.019	31.839	0.006	0.006	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.009	-0.022	28.451	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.079	0.048	26.162	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	TYR	0	-0.070	-0.022	27.149	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.826	0.920	23.770	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.015	0.002	28.401	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.018	-0.036	25.842	0.014	0.014	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.039	-0.006	24.154	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	121	PHE	0	0.023	0.007	18.873	0.016	0.016	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.016	0.002	19.671	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	123	HIS	0	0.060	0.050	13.987	0.062	0.062	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.004	0.010	15.444	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.806	-0.903	17.748	0.163	0.163	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.061	-0.039	20.131	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.817	-0.914	20.505	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	128	LEU	0	0.020	0.016	21.485	0.000	0.000	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.961	0.985	23.290	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.947	-0.978	25.815	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.018	-0.006	23.161	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.002	0.002	27.322	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.899	0.949	29.273	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.021	-0.004	28.860	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.910	0.943	30.900	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.933	-0.978	32.675	0.052	0.052	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.825	-0.899	35.130	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	TRP	0	-0.050	-0.044	34.359	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	GLN	0	0.050	0.029	35.742	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.018	0.027	38.672	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.860	0.934	40.250	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	142	TRP	0	-0.026	0.001	37.059	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.014	0.003	40.749	0.005	0.005	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.074	-0.057	40.179	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.945	0.978	39.494	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.033	-0.006	33.372	0.004	0.004	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.016	-0.026	33.883	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	THR	0	-0.037	-0.023	28.450	0.008	0.008	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.002	0.016	25.223	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	ILE	0	-0.020	-0.014	24.555	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	151	GLH	0	-0.084	-0.075	21.524	0.014	0.014	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.046	0.034	17.620	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	153	ILE	0	-0.021	-0.007	14.092	0.036	0.036	0.000	0.000	0.000	0.000
148	A	154	LYS	1	0.849	0.948	14.226	-0.517	-0.517	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.045	-0.037	12.138	0.102	0.102	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.018	0.003	12.757	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	157	TYR	0	-0.020	0.006	12.693	0.078	0.078	0.000	0.000	0.000	0.000
152	A	158	ASP	-1	-0.684	-0.818	15.337	-0.170	-0.170	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.005	0.000	17.381	0.048	0.048	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.932	-0.990	19.906	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.865	-0.939	12.577	0.260	0.260	0.000	0.000	0.000	0.000
156	A	162	TYR	0	-0.025	-0.038	17.525	0.068	0.068	0.000	0.000	0.000	0.000
157	A	163	HIS	1	0.840	0.906	18.702	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	164	GLN	0	0.009	-0.004	18.678	0.013	0.013	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.005	0.024	14.880	0.014	0.014	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.023	-0.018	16.912	0.035	0.035	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.083	-0.051	21.523	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.882	-0.914	21.714	0.154	0.154	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.915	0.953	23.726	-0.184	-0.184	0.000	0.000	0.000	0.000
164	A	170	ASN	0	-0.068	-0.036	26.878	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.102	0.058	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	GLN	0	0.062	0.011	29.069	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.020	0.022	29.284	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.009	-0.017	30.147	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	175	ALA	0	-0.014	-0.013	31.242	0.013	0.013	0.000	0.000	0.000	0.000
170	A	177	PRO	0	-0.012	-0.006	29.361	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	178	THR	0	0.000	-0.002	26.208	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	HIS	0	0.022	0.013	29.412	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	TYR	0	0.011	-0.023	27.374	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	LEU	0	0.018	0.015	29.391	0.009	0.009	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.802	0.912	29.787	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.906	-0.948	29.117	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	184	MET	0	-0.067	-0.021	31.981	0.012	0.012	0.000	0.000	0.000	0.000

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