FMO DATABASE

FMODB ID: 226LR

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	OptHSide
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	-1984659.700561
FMO2-HF: Nuclear repulsion	1912071.898491
FMO2-HF: Total energy	-72587.80207
FMO2-MP2: Total energy	-72798.844803

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.
-6.309	-2.837	1.661	-1.779	-3.353	-0.012

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 : -0.006 / q_NPA : -0.015

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	0.025	0.006	2.784	-6.202	-3.001	1.663	-1.768	-3.095	-0.012
4	A	1	GLY	0	0.058	0.033	5.169	-0.159	-0.029	-0.001	-0.005	-0.125	0.000
5	A	2	SER	0	-0.005	-0.015	4.549	-0.186	-0.045	-0.001	-0.006	-0.133	0.000
6	A	3	SER	0	-0.018	-0.005	6.288	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.005	0.011	8.126	-0.149	-0.149	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.037	-0.014	10.166	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	6	SER	0	-0.050	-0.052	11.556	0.041	0.041	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.834	0.876	9.773	-0.616	-0.616	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.035	-0.019	13.207	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.064	-0.004	15.209	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.946	0.979	16.548	0.259	0.259	0.000	0.000	0.000	0.000
14	A	11	TYR	0	0.031	0.001	13.022	0.061	0.061	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.808	-0.873	15.010	-0.783	-0.783	0.000	0.000	0.000	0.000
16	A	13	PRO	0	0.025	0.006	11.827	0.087	0.087	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.036	-0.001	15.079	0.055	0.055	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.747	0.853	17.466	0.555	0.555	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.841	-0.927	18.525	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.820	0.888	18.067	0.109	0.109	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.026	0.013	14.163	0.003	0.003	0.000	0.000	0.000	0.000
22	A	19	ILE	0	-0.045	-0.019	18.277	0.021	0.021	0.000	0.000	0.000	0.000
23	A	20	THR	0	0.026	0.002	17.606	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.046	-0.010	20.312	0.019	0.019	0.000	0.000	0.000	0.000
25	A	22	ALA	0	0.063	0.034	23.886	0.003	0.003	0.000	0.000	0.000	0.000
26	A	23	CYS	0	0.001	0.008	25.745	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	24	GLY	0	0.044	0.035	28.896	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	25	CYS	0	-0.042	-0.024	28.547	0.006	0.006	0.000	0.000	0.000	0.000
29	A	26	PHE	0	0.097	0.034	23.396	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	27	TRP	0	-0.016	0.001	25.885	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.007	0.002	29.270	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	29	THR	0	0.001	-0.023	26.612	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.841	-0.948	24.942	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	31	HIS	0	-0.014	-0.004	28.061	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	32	MET	0	-0.035	-0.011	31.626	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	33	TYR	0	0.028	-0.008	28.005	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.949	0.977	26.563	0.092	0.092	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.912	0.970	30.757	0.026	0.026	0.000	0.000	0.000	0.000
39	A	36	TYR	0	-0.054	-0.046	33.634	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.004	-0.007	30.439	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	38	ASN	0	-0.025	0.001	29.573	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.886	-0.934	29.663	-0.134	-0.134	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.714	0.821	30.298	0.092	0.092	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.053	-0.013	25.245	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	42	VAL	0	-0.060	-0.022	21.139	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.803	-0.899	20.889	-0.223	-0.223	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.098	-0.040	21.736	0.012	0.012	0.000	0.000	0.000	0.000
48	A	45	LYS	1	0.897	0.951	18.796	0.147	0.147	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.007	0.015	20.735	0.025	0.025	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.030	0.010	19.105	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	48	TYR	0	-0.041	-0.017	18.733	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	49	ALA	0	0.021	0.003	17.470	0.053	0.053	0.000	0.000	0.000	0.000
53	A	50	ASN	0	-0.002	-0.012	17.123	0.002	0.002	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.110	0.031	17.415	0.027	0.027	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.973	-0.966	15.964	0.590	0.590	0.000	0.000	0.000	0.000
56	A	53	GLU	-1	-0.865	-0.901	19.424	0.318	0.318	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.059	0.034	29.829	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.014	-0.018	29.749	0.016	0.016	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.904	0.960	30.420	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.839	0.919	21.789	-0.466	-0.466	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.004	0.022	24.228	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	68	CYS	0	-0.088	-0.004	24.271	0.034	0.034	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.076	0.036	24.377	0.012	0.012	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.029	0.011	21.697	0.037	0.037	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.793	-0.900	19.406	0.590	0.590	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.036	-0.030	22.480	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.796	-0.869	21.149	0.473	0.473	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.002	0.015	16.613	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.020	-0.017	21.876	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.796	-0.876	22.243	0.163	0.163	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.046	-0.028	19.559	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.030	-0.012	22.576	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.006	0.000	14.718	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.001	-0.012	19.977	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.015	0.001	18.781	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.041	-0.006	20.424	0.004	0.004	0.000	0.000	0.000	0.000
77	A	83	ASN	0	0.084	0.031	22.145	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.007	0.002	22.740	0.025	0.025	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.914	0.962	25.785	0.245	0.245	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.037	-0.002	27.869	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.003	0.004	27.294	0.018	0.018	0.000	0.000	0.000	0.000
82	A	88	THR	0	0.000	-0.013	27.471	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.057	0.022	23.527	0.006	0.006	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.904	0.921	26.788	0.035	0.035	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.770	-0.838	30.280	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.014	0.015	25.069	0.008	0.008	0.000	0.000	0.000	0.000
87	A	93	THR	0	0.007	-0.014	27.929	0.017	0.017	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.794	-0.886	29.599	0.000	0.000	0.000	0.000	0.000	0.000
89	A	95	PHE	0	-0.060	-0.021	30.956	0.005	0.005	0.000	0.000	0.000	0.000
90	A	96	PHE	0	0.083	0.038	27.473	0.004	0.004	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.027	-0.018	31.115	0.010	0.010	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.788	0.866	33.991	0.010	0.010	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.038	-0.009	30.625	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	HIS	0	0.006	0.039	31.413	0.017	0.017	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.744	-0.836	35.368	0.066	0.066	0.000	0.000	0.000	0.000
96	A	102	PRO	0	-0.006	0.014	33.460	0.010	0.010	0.000	0.000	0.000	0.000
97	A	103	THR	0	-0.041	-0.043	34.494	0.009	0.009	0.000	0.000	0.000	0.000
98	A	104	THR	0	-0.004	-0.013	36.833	0.007	0.007	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.060	-0.033	38.293	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.009	0.014	35.386	0.003	0.003	0.000	0.000	0.000	0.000
101	A	107	SER	0	0.027	-0.019	35.817	0.003	0.003	0.000	0.000	0.000	0.000
102	A	108	GLN	0	-0.108	-0.032	37.850	0.013	0.013	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.073	0.020	38.122	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	110	PRO	0	-0.094	-0.032	37.457	0.010	0.010	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.847	-0.901	38.660	0.102	0.102	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.814	0.889	33.654	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.031	0.023	31.764	0.006	0.006	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.021	-0.015	28.314	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.051	0.031	26.002	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	TYR	0	-0.111	-0.056	27.060	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.797	0.915	23.651	-0.295	-0.295	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.022	0.000	28.304	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.013	-0.035	25.740	0.014	0.014	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.044	-0.010	24.069	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	121	PHE	0	0.022	0.003	18.826	0.015	0.015	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.005	0.002	19.574	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	123	HIS	0	0.060	0.039	13.933	0.063	0.063	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.006	-0.030	15.350	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.824	-0.910	17.714	0.132	0.132	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.042	-0.031	20.125	0.005	0.005	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.789	-0.856	19.889	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	128	LEU	0	0.020	0.019	21.208	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.962	0.986	23.187	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.924	-0.974	25.808	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.018	-0.004	23.130	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.003	0.004	27.223	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.819	0.912	29.167	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.033	-0.006	28.664	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.891	0.938	30.850	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.870	-0.947	32.572	0.065	0.065	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.782	-0.861	34.566	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	TRP	0	-0.012	-0.022	34.740	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	GLN	0	-0.005	0.001	36.361	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.022	0.025	38.568	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.818	0.916	39.786	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	142	TRP	0	-0.015	-0.001	36.870	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.017	0.008	40.648	0.006	0.006	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.077	-0.059	40.052	0.002	0.002	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.955	0.984	39.377	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.015	0.009	33.270	0.006	0.006	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.012	-0.024	33.775	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	THR	0	-0.046	-0.024	28.272	0.009	0.009	0.000	0.000	0.000	0.000
143	A	149	VAL	0	0.001	0.016	25.408	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	150	ILE	0	-0.018	-0.011	24.574	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	151	GLH	0	-0.066	-0.072	21.177	0.012	0.012	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.042	0.028	17.467	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	153	ILE	0	-0.033	-0.010	13.953	0.045	0.045	0.000	0.000	0.000	0.000
148	A	154	LYS	1	0.791	0.905	14.117	-0.574	-0.574	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.039	-0.034	11.928	0.149	0.149	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.016	0.006	12.662	-0.165	-0.165	0.000	0.000	0.000	0.000
151	A	157	TYR	0	-0.007	0.006	12.423	0.163	0.163	0.000	0.000	0.000	0.000
152	A	158	ASP	-1	-0.697	-0.822	14.928	0.015	0.015	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.013	0.012	17.335	0.053	0.053	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.925	-0.981	19.814	0.080	0.080	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.789	-0.881	12.624	0.559	0.559	0.000	0.000	0.000	0.000
156	A	162	TYR	0	-0.011	-0.026	17.495	0.079	0.079	0.000	0.000	0.000	0.000
157	A	163	HIS	1	0.850	0.917	18.652	-0.178	-0.178	0.000	0.000	0.000	0.000
158	A	164	GLN	0	-0.005	-0.007	18.844	0.014	0.014	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.009	0.021	14.946	0.010	0.010	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.046	-0.034	17.809	0.050	0.050	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.071	-0.043	21.540	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.760	-0.845	21.777	0.300	0.300	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.789	0.879	23.780	-0.330	-0.330	0.000	0.000	0.000	0.000
164	A	170	ASN	0	-0.068	-0.036	26.929	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.103	0.059	28.131	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	GLN	0	0.052	0.009	29.109	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.028	0.029	29.252	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.010	-0.016	30.103	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	175	ALA	0	-0.011	-0.014	31.187	0.016	0.016	0.000	0.000	0.000	0.000
170	A	177	PRO	0	-0.011	-0.010	29.440	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.003	-0.005	26.143	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	179	HIS	0	0.021	0.017	29.353	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	180	TYR	0	0.003	-0.023	27.367	0.008	0.008	0.000	0.000	0.000	0.000
174	A	181	LEU	0	0.018	0.014	29.354	0.005	0.005	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.791	0.901	29.767	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.902	-0.946	29.281	0.024	0.024	0.000	0.000	0.000	0.000
177	A	184	MET	0	-0.059	-0.021	31.971	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)