FMO DATABASE

FMODB ID: JQ469

Calculation Name: 3M3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M3I

Chain ID: A

ChEMBL ID:

UniProt ID: E9AES8

Base Structure: X-ray

Registration Date: 2023-09-22

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1929923.01134
FMO2-HF: Nuclear repulsion	1858680.602206
FMO2-HF: Total energy	-71242.409134
FMO2-MP2: Total energy	-71450.050323

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-15.02	-11.177	1.577	-2.017	-3.402	-0.007

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.014

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	12	THR	0	0.064	0.024	2.823	-7.182	-4.433	0.700	-1.632	-1.817	-0.006
4	A	13	ALA	0	0.076	0.030	5.247	1.340	1.432	-0.001	-0.004	-0.087	0.000
5	A	14	GLU	-1	-0.903	-0.949	9.005	-0.870	-0.870	0.000	0.000	0.000	0.000
6	A	15	PHE	0	-0.022	-0.015	7.961	0.513	0.513	0.000	0.000	0.000	0.000
7	A	16	TRP	0	0.027	-0.012	6.447	0.400	0.400	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.024	0.027	11.475	0.069	0.069	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.961	0.979	13.266	-0.329	-0.329	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.833	0.920	10.693	-1.499	-1.499	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.011	0.004	13.524	0.060	0.060	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.058	-0.028	16.588	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.054	0.004	14.149	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.010	-0.011	18.290	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.022	-0.003	20.067	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	25	HIS	0	0.041	0.030	21.067	0.030	0.030	0.000	0.000	0.000	0.000
17	A	26	PRO	0	-0.012	-0.003	22.739	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.761	-0.850	21.756	-0.258	-0.258	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.004	0.030	20.950	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.005	0.011	16.843	0.042	0.042	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.035	-0.042	14.813	0.070	0.070	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.025	-0.026	17.321	0.027	0.027	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.049	0.031	19.140	0.008	0.008	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.836	-0.902	21.346	0.072	0.072	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.028	0.005	20.637	0.030	0.030	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.031	-0.020	23.943	0.002	0.002	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.860	0.899	27.035	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.053	0.005	30.074	0.011	0.011	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.032	0.011	32.593	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	39	HIS	0	-0.018	0.007	35.873	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.957	0.963	36.395	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.012	-0.011	36.358	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.810	-0.899	39.199	0.032	0.032	0.000	0.000	0.000	0.000
34	A	43	ASN	0	0.005	-0.004	36.064	0.006	0.006	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.786	-0.886	34.782	0.006	0.006	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.925	-0.955	37.859	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.025	-0.001	40.898	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.041	-0.007	39.342	0.007	0.007	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.817	0.894	39.733	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.812	0.876	34.690	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	HIS	0	-0.018	-0.014	32.675	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	51	ALA	0	0.018	0.012	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	52	TYR	0	0.057	0.039	27.903	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.002	0.006	27.251	0.001	0.001	0.000	0.000	0.000	0.000
45	A	54	THR	0	-0.033	-0.013	22.925	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.029	0.014	20.246	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.005	0.008	15.959	0.068	0.068	0.000	0.000	0.000	0.000
48	A	57	PHE	0	0.035	0.002	16.030	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.019	-0.001	9.975	0.015	0.015	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.033	0.016	12.278	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.031	-0.010	10.846	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.023	0.008	10.565	0.182	0.182	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.952	-0.966	13.633	-1.090	-1.090	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.075	-0.027	15.334	0.164	0.164	0.000	0.000	0.000	0.000
55	A	64	PRO	0	0.037	0.009	16.697	0.016	0.016	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.121	-0.074	18.088	0.055	0.055	0.000	0.000	0.000	0.000
57	A	66	HIS	1	0.885	0.912	20.369	0.458	0.458	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.023	-0.012	23.728	0.031	0.031	0.000	0.000	0.000	0.000
59	A	68	HIS	1	0.884	0.948	22.871	0.237	0.237	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.836	0.903	27.943	0.122	0.122	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.006	0.020	26.269	0.005	0.005	0.000	0.000	0.000	0.000
62	A	71	CYS	0	-0.071	-0.046	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	72	SER	0	-0.020	-0.020	31.165	0.007	0.007	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.825	-0.916	28.450	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.854	-0.948	22.996	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.073	-0.036	22.063	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	76	TRP	0	-0.019	-0.030	16.937	0.003	0.003	0.000	0.000	0.000	0.000
68	A	77	MET	0	-0.025	-0.021	17.224	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.026	-0.037	7.211	0.339	0.339	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.059	-0.023	11.708	0.208	0.208	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.027	-0.023	6.723	0.568	0.568	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.001	0.012	4.127	-0.569	-0.506	-0.001	-0.006	-0.056	0.000
73	A	82	ASP	-1	-0.724	-0.845	5.210	-4.469	-4.421	-0.001	0.000	-0.046	0.000
74	A	83	PRO	0	-0.011	0.009	7.131	0.485	0.485	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.002	0.011	10.789	-0.209	-0.209	0.000	0.000	0.000	0.000
76	A	85	GLN	0	0.001	0.012	13.255	0.184	0.184	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.008	-0.002	16.320	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	87	HIS	0	0.000	0.002	18.891	0.066	0.066	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.044	0.006	22.574	0.015	0.015	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.004	-0.001	25.490	0.005	0.005	0.000	0.000	0.000	0.000
81	A	90	LEU	0	-0.009	0.003	28.454	0.011	0.011	0.000	0.000	0.000	0.000
82	A	91	LYS	1	0.950	0.980	31.240	0.071	0.071	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.789	-0.893	34.614	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.016	-0.014	33.180	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.052	0.037	32.785	0.000	0.000	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.774	-0.859	27.984	-0.090	-0.090	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.912	-0.972	30.526	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.946	-0.963	33.324	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.817	0.926	25.841	0.036	0.036	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.980	0.991	42.641	0.054	0.054	0.000	0.000	0.000	0.000
91	A	118	PRO	0	-0.005	-0.018	41.434	0.001	0.001	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.811	0.891	37.790	0.072	0.072	0.000	0.000	0.000	0.000
93	A	120	TYR	0	-0.046	-0.038	32.687	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	121	GLN	0	-0.018	-0.010	34.506	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.007	0.001	30.546	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	123	TYR	0	-0.030	-0.012	23.160	0.003	0.003	0.000	0.000	0.000	0.000
97	A	124	ARG	1	0.815	0.893	25.596	0.122	0.122	0.000	0.000	0.000	0.000
98	A	125	ARG	1	0.916	0.967	16.847	0.564	0.564	0.000	0.000	0.000	0.000
99	A	126	VAL	0	0.004	-0.003	19.327	0.022	0.022	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.011	0.008	14.228	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	128	VAL	0	0.021	0.010	14.375	0.074	0.074	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.035	-0.003	11.966	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	130	ALA	0	0.010	-0.005	10.608	0.118	0.118	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.796	0.916	8.083	1.056	1.056	0.000	0.000	0.000	0.000
105	A	132	VAL	0	0.028	0.000	13.675	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.900	-0.955	15.000	0.016	0.016	0.000	0.000	0.000	0.000
107	A	134	ARG	1	0.851	0.929	12.029	0.453	0.453	0.000	0.000	0.000	0.000
108	A	135	GLY	0	-0.006	0.003	17.523	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	136	GLU	-1	-0.855	-0.918	12.200	-0.447	-0.447	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.007	-0.008	16.470	0.081	0.081	0.000	0.000	0.000	0.000
111	A	138	LEU	0	0.020	0.010	14.076	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	139	GLN	0	-0.038	-0.020	16.631	0.011	0.011	0.000	0.000	0.000	0.000
113	A	140	TYR	0	0.007	-0.012	19.476	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	141	THR	0	0.000	0.013	21.641	0.012	0.012	0.000	0.000	0.000	0.000
115	A	142	VAL	0	-0.014	0.000	22.941	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.036	0.017	25.662	0.012	0.012	0.000	0.000	0.000	0.000
117	A	144	GLY	0	0.059	0.031	29.439	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	145	GLY	0	-0.044	-0.022	31.466	0.001	0.001	0.000	0.000	0.000	0.000
119	A	146	ALA	0	-0.016	0.006	28.426	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	147	ILE	0	-0.018	0.004	28.753	0.001	0.001	0.000	0.000	0.000	0.000
121	A	148	PHE	0	-0.043	-0.019	22.781	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.063	0.033	22.399	0.008	0.008	0.000	0.000	0.000	0.000
123	A	150	SER	0	-0.004	-0.003	17.132	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	151	SER	0	0.032	0.005	16.105	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	152	VAL	0	0.017	0.009	9.495	0.061	0.061	0.000	0.000	0.000	0.000
126	A	153	ALA	0	0.000	0.006	11.953	0.044	0.044	0.000	0.000	0.000	0.000
127	A	154	ALA	0	-0.005	-0.005	10.657	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	155	ASP	-1	-0.899	-0.951	10.203	-1.811	-1.811	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.028	0.012	11.701	0.142	0.142	0.000	0.000	0.000	0.000
130	A	157	ALA	0	-0.068	-0.052	10.279	-0.306	-0.306	0.000	0.000	0.000	0.000
131	A	158	ASP	-1	-0.897	-0.959	9.680	-1.112	-1.112	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.004	0.015	8.531	0.028	0.028	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.057	-0.026	5.036	0.593	0.593	0.000	0.000	0.000	0.000
134	A	161	ALA	0	-0.079	-0.046	2.407	-4.091	-3.324	0.870	-0.512	-1.125	-0.001
135	A	162	GLY	0	0.034	0.024	3.298	1.181	1.027	0.008	0.227	-0.081	0.000
136	A	163	TYR	0	-0.077	-0.043	3.782	1.035	1.313	0.002	-0.090	-0.190	0.000
137	A	164	SER	0	0.002	-0.001	7.154	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.033	-0.011	9.049	0.100	0.100	0.000	0.000	0.000	0.000
139	A	166	VAL	0	0.040	0.012	10.879	0.137	0.137	0.000	0.000	0.000	0.000
140	A	167	SER	0	0.000	0.002	14.017	0.074	0.074	0.000	0.000	0.000	0.000
141	A	168	CYS	0	-0.022	0.007	17.465	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	169	ILE	0	-0.007	-0.020	20.544	0.034	0.034	0.000	0.000	0.000	0.000
143	A	170	VAL	0	0.011	0.023	24.075	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.074	-0.048	27.124	0.024	0.024	0.000	0.000	0.000	0.000
145	A	172	PRO	0	0.052	-0.004	30.352	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	173	GLY	0	-0.066	-0.022	30.336	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	174	PHE	0	0.032	0.007	27.856	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	175	ASP	-1	-0.815	-0.897	29.988	0.004	0.004	0.000	0.000	0.000	0.000
149	A	176	TYR	0	0.021	0.011	26.456	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	177	ARG	1	0.767	0.857	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.748	-0.839	33.088	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	179	PHE	0	-0.067	-0.023	26.302	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.837	-0.897	31.382	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	181	ILE	0	-0.030	-0.019	26.938	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	182	PHE	0	-0.013	-0.009	29.767	0.010	0.010	0.000	0.000	0.000	0.000
156	A	183	THR	0	-0.003	-0.011	30.300	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	184	GLN	0	0.024	-0.008	28.108	0.026	0.026	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.016	0.008	32.429	0.010	0.010	0.000	0.000	0.000	0.000
159	A	186	GLN	0	0.038	0.031	34.750	0.001	0.001	0.000	0.000	0.000	0.000
160	A	187	LEU	0	-0.003	-0.013	30.809	0.010	0.010	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.042	-0.014	34.141	0.001	0.001	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.939	-0.950	36.354	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.086	-0.032	37.513	0.011	0.011	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.062	-0.051	34.284	0.010	0.010	0.000	0.000	0.000	0.000
165	A	192	PRO	0	0.095	0.046	34.865	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	193	GLN	0	-0.012	-0.011	34.712	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	194	HIS	0	-0.063	-0.036	30.668	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	195	GLU	-1	-0.813	-0.898	30.627	-0.286	-0.286	0.000	0.000	0.000	0.000
169	A	196	ALA	0	-0.013	-0.002	27.811	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	197	VAL	0	0.032	0.010	24.797	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	198	ILE	0	-0.004	0.004	26.477	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	199	LYS	1	0.867	0.902	28.197	0.279	0.279	0.000	0.000	0.000	0.000
173	A	200	GLN	0	-0.065	-0.005	21.300	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	201	MET	0	-0.016	-0.012	19.979	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	202	ALA	0	-0.016	0.005	24.341	0.014	0.014	0.000	0.000	0.000	0.000
176	A	203	TYR	0	-0.033	-0.026	24.660	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	204	GLU	-1	-0.928	-0.961	28.057	-0.267	-0.267	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)