FMO DATABASE

FMODB ID: 3Q82L

Calculation Name: 2IFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IFT

Chain ID: A

ChEMBL ID:

UniProt ID: P44869

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	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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1965830.807307
FMO2-HF: Nuclear repulsion	1895729.040633
FMO2-HF: Total energy	-70101.766674
FMO2-MP2: Total energy	-70309.089768

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:11:GLY)

Summations of interaction energy for fragment #1(A:11:GLY)

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.
1.937	6.378	1.36	-2.856	-2.946	-0.008

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.036

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	13	VAL	0	0.018	0.013	3.804	0.346	2.341	-0.018	-1.152	-0.826	0.004
4	A	14	ARG	1	0.872	0.924	7.139	0.716	0.716	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.004	0.021	10.032	0.154	0.154	0.000	0.000	0.000	0.000
6	A	16	ILE	0	0.020	0.024	13.097	0.018	0.018	0.000	0.000	0.000	0.000
7	A	17	ALA	0	-0.002	-0.014	15.813	0.041	0.041	0.000	0.000	0.000	0.000
8	A	18	GLY	0	0.065	0.054	18.661	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.001	-0.006	20.903	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	20	TRP	0	-0.022	-0.022	16.390	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.888	0.965	16.004	0.242	0.242	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.022	-0.019	14.842	0.029	0.029	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.949	0.987	12.343	0.699	0.699	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.821	0.895	7.823	1.869	1.869	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.018	-0.009	8.117	0.139	0.139	0.000	0.000	0.000	0.000
16	A	26	PRO	0	0.026	0.026	5.062	-0.859	-0.859	0.000	0.000	0.000	0.000
17	A	27	VAL	0	0.013	0.020	2.516	1.438	1.815	0.595	-0.320	-0.652	0.000
18	A	28	LEU	0	0.027	0.025	2.397	-3.521	-1.452	0.783	-1.384	-1.468	-0.012
19	A	38	ASP	-1	-0.762	-0.856	16.888	0.040	0.040	0.000	0.000	0.000	0.000
20	A	39	ARG	1	0.861	0.898	18.370	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	40	VAL	0	-0.014	-0.011	22.088	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	41	LYS	1	0.991	0.982	14.828	0.039	0.039	0.000	0.000	0.000	0.000
23	A	42	GLU	-1	-0.801	-0.884	19.557	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	43	THR	0	-0.044	-0.022	22.312	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	44	LEU	0	0.010	0.028	21.919	0.003	0.003	0.000	0.000	0.000	0.000
26	A	45	PHE	0	0.057	0.002	18.483	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	46	ASN	0	-0.052	-0.022	24.200	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	47	TRP	0	-0.023	-0.026	27.136	0.003	0.003	0.000	0.000	0.000	0.000
29	A	48	LEU	0	0.065	0.044	24.423	0.002	0.002	0.000	0.000	0.000	0.000
30	A	49	MET	0	-0.054	-0.006	26.181	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	50	PRO	0	-0.035	-0.010	28.461	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	51	TYR	0	0.027	-0.001	30.579	0.003	0.003	0.000	0.000	0.000	0.000
33	A	52	ILE	0	-0.033	-0.018	23.475	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	53	HIS	0	0.063	0.039	27.420	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	54	GLN	0	-0.060	-0.042	29.141	0.005	0.005	0.000	0.000	0.000	0.000
36	A	55	SER	0	-0.058	-0.013	26.628	0.007	0.007	0.000	0.000	0.000	0.000
37	A	56	GLU	-1	-0.877	-0.950	26.194	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	57	CYS	0	-0.042	-0.038	21.857	0.010	0.010	0.000	0.000	0.000	0.000
39	A	58	LEU	0	0.035	0.029	21.454	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	59	ASP	-1	-0.873	-0.942	15.340	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	60	GLY	0	0.023	-0.005	18.256	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	61	PHE	0	0.017	0.003	16.167	0.017	0.017	0.000	0.000	0.000	0.000
43	A	62	ALA	0	0.029	0.032	13.704	0.012	0.012	0.000	0.000	0.000	0.000
44	A	63	GLY	0	0.077	0.053	10.718	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	64	SER	0	-0.066	-0.056	6.720	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	65	GLY	0	0.059	0.033	8.244	-0.238	-0.238	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.029	-0.024	9.849	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.003	0.009	11.357	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	68	GLY	0	0.107	0.050	14.957	0.003	0.003	0.000	0.000	0.000	0.000
50	A	69	PHE	0	-0.015	-0.035	10.840	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	70	GLU	-1	-0.799	-0.871	14.936	-0.413	-0.413	0.000	0.000	0.000	0.000
52	A	71	ALA	0	0.036	0.004	16.461	0.024	0.024	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.014	-0.003	17.110	0.008	0.008	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.046	-0.040	17.400	0.013	0.013	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.708	0.822	18.531	0.272	0.272	0.000	0.000	0.000	0.000
56	A	75	GLN	0	-0.053	-0.032	22.401	0.035	0.035	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.018	0.028	22.823	0.021	0.021	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.871	0.964	24.636	0.112	0.112	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.892	0.924	24.258	0.153	0.153	0.000	0.000	0.000	0.000
60	A	79	VAL	0	-0.046	0.013	18.402	0.011	0.011	0.000	0.000	0.000	0.000
61	A	80	THR	0	0.002	-0.012	21.247	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	81	PHE	0	-0.051	-0.038	14.495	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	82	LEU	0	-0.004	0.013	18.195	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.850	-0.939	13.357	0.024	0.024	0.000	0.000	0.000	0.000
65	A	84	LEU	0	-0.004	0.005	16.740	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.800	-0.895	13.620	0.175	0.175	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.968	0.977	14.804	0.043	0.043	0.000	0.000	0.000	0.000
68	A	87	THR	0	-0.047	-0.036	11.336	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	88	VAL	0	-0.005	0.006	9.517	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	89	ALA	0	0.027	0.019	11.323	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	90	ASN	0	-0.041	-0.034	13.661	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	91	GLN	0	-0.001	-0.006	7.266	0.213	0.213	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.017	0.017	11.126	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.984	0.988	12.652	0.206	0.206	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.913	0.969	10.294	1.242	1.242	0.000	0.000	0.000	0.000
76	A	95	ASN	0	-0.019	-0.025	8.492	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	96	LEU	0	0.033	0.020	13.005	0.019	0.019	0.000	0.000	0.000	0.000
78	A	97	GLN	0	-0.069	-0.015	16.179	0.007	0.007	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.070	-0.041	12.907	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.069	-0.026	14.413	0.021	0.021	0.000	0.000	0.000	0.000
81	A	100	LYS	1	0.920	0.952	17.470	0.388	0.388	0.000	0.000	0.000	0.000
82	A	101	CYS	0	0.010	0.014	18.925	0.008	0.008	0.000	0.000	0.000	0.000
83	A	102	SER	0	-0.022	0.000	21.770	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	103	SER	0	0.036	0.003	23.686	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	104	GLU	-1	-0.882	-0.946	25.090	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	105	GLN	0	-0.034	0.000	22.812	0.000	0.000	0.000	0.000	0.000	0.000
87	A	106	ALA	0	0.001	-0.013	19.286	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	107	GLU	-1	-0.861	-0.903	21.066	-0.146	-0.146	0.000	0.000	0.000	0.000
89	A	108	VAL	0	-0.021	-0.009	16.676	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	109	ILE	0	-0.022	-0.002	19.471	0.011	0.011	0.000	0.000	0.000	0.000
91	A	110	ASN	0	-0.051	-0.042	18.698	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	111	GLN	0	0.016	0.001	20.225	0.023	0.023	0.000	0.000	0.000	0.000
93	A	112	SER	0	0.073	0.051	20.321	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	113	SER	0	0.030	-0.026	20.712	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	114	LEU	0	0.001	0.008	22.739	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.875	-0.927	25.027	0.045	0.045	0.000	0.000	0.000	0.000
97	A	116	PHE	0	0.022	0.005	24.612	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	117	LEU	0	-0.011	-0.018	24.773	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	118	LYS	1	0.846	0.913	28.082	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	119	GLN	0	-0.027	0.011	30.706	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	120	PRO	0	0.051	0.024	32.610	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	121	GLN	0	-0.062	-0.016	31.686	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	122	ASN	0	0.003	-0.002	35.007	0.005	0.005	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.032	-0.017	35.558	0.003	0.003	0.000	0.000	0.000	0.000
105	A	124	PRO	0	0.021	0.027	33.406	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	125	HIS	1	0.778	0.870	28.980	0.064	0.064	0.000	0.000	0.000	0.000
107	A	126	PHE	0	0.002	0.002	25.327	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.769	-0.850	27.928	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	128	VAL	0	0.000	-0.015	23.176	0.007	0.007	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.012	0.010	23.032	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	130	PHE	0	-0.037	-0.013	18.286	0.006	0.006	0.000	0.000	0.000	0.000
112	A	131	LEU	0	0.001	-0.007	19.621	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	132	ASP	-1	-0.882	-0.951	14.493	0.020	0.020	0.000	0.000	0.000	0.000
114	A	133	PRO	0	-0.006	0.018	15.873	0.027	0.027	0.000	0.000	0.000	0.000
115	A	134	PRO	0	0.008	-0.011	15.513	0.017	0.017	0.000	0.000	0.000	0.000
116	A	135	PHE	0	0.005	0.000	17.559	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.054	-0.052	20.479	0.016	0.016	0.000	0.000	0.000	0.000
118	A	137	PHE	0	0.031	0.023	21.826	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	138	ASN	0	0.002	-0.004	24.715	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	139	LEU	0	0.025	0.022	20.308	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	140	ALA	0	0.033	0.012	22.284	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	141	GLU	-1	-0.856	-0.941	23.828	0.045	0.045	0.000	0.000	0.000	0.000
123	A	142	GLN	0	-0.030	-0.020	26.495	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	143	ALA	0	-0.021	-0.009	24.180	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	144	ILE	0	-0.009	0.000	25.839	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	145	SER	0	-0.010	-0.027	28.372	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	146	LEU	0	0.024	0.020	27.803	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.056	-0.029	25.697	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	148	CYS	0	-0.053	-0.030	29.949	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	149	GLU	-1	-0.874	-0.913	33.377	0.016	0.016	0.000	0.000	0.000	0.000
131	A	150	ASN	0	-0.065	-0.035	32.313	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	151	ASN	0	-0.012	-0.010	33.886	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	152	TRP	0	0.037	0.015	28.208	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	153	LEU	0	-0.034	-0.007	28.291	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	154	LYS	1	0.841	0.908	31.021	0.097	0.097	0.000	0.000	0.000	0.000
136	A	155	PRO	0	0.027	-0.005	33.192	0.002	0.002	0.000	0.000	0.000	0.000
137	A	156	ASN	0	-0.039	-0.028	34.162	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	157	ALA	0	0.015	0.034	29.198	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	158	LEU	0	-0.023	-0.015	27.123	0.009	0.009	0.000	0.000	0.000	0.000
140	A	159	ILE	0	-0.004	-0.010	25.327	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	160	TYR	0	-0.096	-0.091	18.029	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	VAL	0	0.023	0.008	21.820	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	GLU	-1	-0.803	-0.867	16.530	0.071	0.071	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.032	-0.036	20.384	0.008	0.008	0.000	0.000	0.000	0.000
145	A	164	GLU	-1	-0.790	-0.865	21.880	0.235	0.235	0.000	0.000	0.000	0.000
146	A	165	LYS	1	0.786	0.878	22.917	-0.202	-0.202	0.000	0.000	0.000	0.000
147	A	166	ASP	-1	-0.852	-0.921	24.751	0.134	0.134	0.000	0.000	0.000	0.000
148	A	167	LYS	1	0.855	0.891	28.226	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	168	PRO	0	-0.057	0.005	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	169	LEU	0	-0.020	0.008	25.757	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	170	ILE	0	0.045	0.037	30.217	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	171	THR	0	-0.052	-0.032	32.555	0.001	0.001	0.000	0.000	0.000	0.000
153	A	172	PRO	0	0.053	0.049	31.878	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	GLU	-1	-0.919	-0.980	34.854	0.006	0.006	0.000	0.000	0.000	0.000
155	A	174	ASN	0	-0.041	-0.004	35.460	0.002	0.002	0.000	0.000	0.000	0.000
156	A	175	TRP	0	0.006	-0.009	28.412	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	176	THR	0	-0.016	-0.007	34.043	0.003	0.003	0.000	0.000	0.000	0.000
158	A	177	LEU	0	-0.005	0.002	29.443	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	178	LEU	0	0.002	0.008	30.411	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	LYS	1	0.821	0.885	27.464	0.015	0.015	0.000	0.000	0.000	0.000
161	A	180	GLU	-1	-0.746	-0.864	27.274	0.048	0.048	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.851	0.950	24.524	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	THR	0	0.079	0.045	24.284	0.003	0.003	0.000	0.000	0.000	0.000
164	A	183	THR	0	-0.042	-0.013	20.355	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	184	GLY	0	0.011	-0.001	20.907	0.018	0.018	0.000	0.000	0.000	0.000
166	A	185	ILE	0	0.037	-0.016	17.822	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	186	VAL	0	0.024	0.029	17.437	0.003	0.003	0.000	0.000	0.000	0.000
168	A	187	SER	0	-0.017	-0.020	20.934	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	188	TYR	0	-0.058	-0.026	17.593	0.002	0.002	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.852	0.905	22.899	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	190	LEU	0	-0.029	-0.009	24.519	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	191	TYR	0	0.043	0.011	26.795	0.006	0.006	0.000	0.000	0.000	0.000
173	A	192	GLN	0	-0.020	-0.008	29.217	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	193	ASN	0	-0.056	-0.046	31.912	0.011	0.011	0.000	0.000	0.000	0.000
175	A	194	LEU	0	-0.038	-0.020	33.635	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	195	GLU	-1	-0.824	-0.882	36.308	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLY)