FMO DATABASE

FMODB ID: R8138

Calculation Name: 4URP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4URP

Chain ID: A

ChEMBL ID:

UniProt ID: P37261

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1716751.784429
FMO2-HF: Nuclear repulsion	1648978.432484
FMO2-HF: Total energy	-67773.351945
FMO2-MP2: Total energy	-67974.199607

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-3.968	-0.782	2.604	-2.651	-3.139	0.001

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.004

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	5	GLY	0	0.068	0.050	3.810	-1.348	0.790	-0.029	-1.071	-1.038	0.002
4	A	6	ASN	0	-0.069	-0.048	2.151	-1.550	-0.648	2.632	-1.529	-2.006	-0.001
5	A	7	TYR	0	0.070	0.014	4.232	-0.142	0.004	0.001	-0.051	-0.095	0.000
6	A	8	LEU	0	0.031	0.011	7.314	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.020	0.010	5.345	-0.148	-0.148	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.001	0.012	8.003	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.035	-0.012	10.427	-0.125	-0.125	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.033	-0.035	10.819	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.076	-0.020	10.134	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.972	1.026	13.396	-0.386	-0.386	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.861	0.902	16.571	-0.264	-0.264	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.060	-0.014	20.270	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.019	0.021	21.174	0.008	0.008	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.012	-0.007	24.497	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.000	0.008	25.049	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.003	0.004	25.706	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.953	0.977	27.065	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.014	0.005	28.584	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.890	-0.889	24.558	0.071	0.071	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.095	-0.025	26.351	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.043	0.020	21.707	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.061	-0.011	21.966	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.014	0.005	21.474	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.016	-0.003	20.544	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.043	0.031	22.656	0.013	0.013	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.050	0.022	25.022	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.858	-0.978	26.286	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.890	-0.948	21.393	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.044	0.022	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.886	0.947	23.358	0.049	0.049	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.905	0.961	21.170	0.115	0.115	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.016	0.020	18.275	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.073	0.042	20.638	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.020	-0.002	23.191	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.054	-0.046	19.376	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.053	0.055	18.744	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.018	0.032	21.913	0.004	0.004	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.895	0.960	24.647	0.085	0.085	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.077	-0.056	20.992	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.045	-0.062	22.121	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.008	0.006	22.672	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.033	0.026	25.862	0.011	0.011	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.038	-0.006	29.218	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.018	-0.024	30.952	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.019	0.015	30.756	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.006	0.021	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.043	-0.040	31.075	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.054	0.020	32.508	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.013	0.022	28.157	0.010	0.010	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.903	0.945	30.630	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.010	-0.013	28.927	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.021	0.021	30.914	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.013	0.006	26.510	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.012	0.012	31.011	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.067	0.010	30.955	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.045	0.022	33.903	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.907	-0.969	36.498	0.019	0.019	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.013	-0.013	37.788	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	HIS	0	-0.057	-0.021	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.949	0.956	36.606	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.936	0.976	39.010	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.030	0.034	38.416	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.000	-0.010	33.248	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.938	-0.967	39.298	0.037	0.037	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.044	0.030	42.584	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.001	-0.003	39.749	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.038	-0.031	41.507	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.014	-0.004	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.029	-0.001	45.144	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.072	-0.014	40.551	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.002	-0.011	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.052	-0.025	45.372	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.005	0.051	45.421	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.875	-0.964	42.475	0.071	0.071	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.062	-0.030	41.118	0.005	0.005	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.866	0.930	41.036	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.994	1.011	37.680	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.891	0.980	31.749	-0.108	-0.108	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.035	0.011	35.519	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.855	-0.960	37.389	0.054	0.054	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.039	-0.044	34.528	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.033	-0.007	33.102	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.885	0.974	34.069	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.891	-0.953	36.225	0.039	0.039	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.949	-0.980	31.988	0.081	0.081	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.003	0.005	30.174	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.026	-0.008	28.708	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.011	-0.021	30.039	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.057	-0.021	29.408	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.009	0.002	25.876	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.007	0.017	28.902	0.011	0.011	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.004	-0.006	24.973	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.040	-0.001	30.788	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.014	0.001	32.178	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.883	-0.953	34.421	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.013	0.005	37.210	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.067	0.047	39.674	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.030	-0.020	37.138	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.001	-0.011	37.215	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.877	-0.928	39.231	0.018	0.018	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.857	0.929	40.780	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.057	-0.032	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.003	-0.007	41.475	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.938	0.994	43.542	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.897	-0.957	43.953	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.058	-0.025	41.574	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.053	0.027	43.976	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.014	-0.009	45.100	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.005	0.003	38.977	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.040	0.018	40.525	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.048	-0.027	40.785	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.029	0.008	35.745	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.024	0.018	35.495	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.050	0.018	35.983	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.017	0.011	32.889	0.005	0.005	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.049	-0.023	31.551	0.006	0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.007	0.003	30.865	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.032	0.003	31.105	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.044	-0.028	27.473	0.012	0.012	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.013	-0.003	26.317	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.010	0.016	26.354	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.009	0.002	26.022	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.009	0.004	22.554	0.019	0.019	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.033	0.028	21.635	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.038	0.016	22.994	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.057	0.024	18.493	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.012	0.042	17.429	0.019	0.019	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.011	-0.025	18.140	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	133	TRP	0	-0.038	-0.024	20.003	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.069	-0.106	14.234	0.012	0.012	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.013	0.018	15.229	0.020	0.020	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.018	-0.027	16.453	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.827	-0.930	16.687	0.251	0.251	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.075	-0.031	11.306	0.025	0.025	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.066	-0.030	14.414	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.021	0.019	16.885	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.068	-0.021	18.120	0.011	0.011	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.041	0.031	19.857	0.026	0.026	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.024	-0.001	22.218	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.034	-0.017	23.530	0.021	0.021	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.019	-0.005	25.937	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.036	0.018	27.824	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	HIS	0	0.073	0.034	29.083	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.019	0.028	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	ASN	0	0.047	-0.005	35.014	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.853	-0.938	37.625	0.051	0.051	0.000	0.000	0.000	0.000
149	A	151	TYR	0	0.001	-0.006	40.495	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.005	-0.009	36.571	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.910	0.969	39.884	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.056	-0.027	41.215	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.001	0.011	41.701	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.071	-0.030	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.013	0.008	40.465	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.041	-0.001	43.627	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.959	-0.952	41.739	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.008	-0.013	39.008	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.001	-0.001	39.512	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.036	0.008	41.362	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.016	0.012	41.810	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	TRP	0	-0.036	-0.027	35.636	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.009	0.013	36.839	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.029	-0.013	35.338	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.012	-0.009	31.625	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.036	-0.028	29.213	0.013	0.013	0.000	0.000	0.000	0.000
167	A	169	GLN	0	0.007	-0.005	30.905	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.023	0.003	23.112	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.014	0.004	27.637	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.006	0.004	24.584	0.011	0.011	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.012	-0.052	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	186	ASN	0	-0.020	-0.031	21.150	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	187	ASN	0	-0.052	-0.026	19.541	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	188	VAL	0	0.066	0.038	23.521	0.011	0.011	0.000	0.000	0.000	0.000
175	A	189	ILE	0	0.002	0.009	22.127	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	190	ASN	0	0.011	0.006	25.562	0.004	0.004	0.000	0.000	0.000	0.000
177	A	191	VAL	0	-0.070	-0.036	26.227	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	192	TYR	0	0.063	0.042	28.996	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)