FMO DATABASE

FMODB ID: QV89Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1715836.472904
FMO2-HF: Nuclear repulsion	1648061.871766
FMO2-HF: Total energy	-67774.601138
FMO2-MP2: Total energy	-67975.326993

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.
-3.956	-0.917	2.512	-2.463	-3.087	-0.002

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 : 0.014 / q_NPA : -0.020

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	0.069	0.062	3.810	-1.552	0.333	-0.030	-0.891	-0.963	0.000
4	A	6	ASN	0	-0.057	-0.044	2.149	-1.636	-0.640	2.541	-1.518	-2.019	-0.002
5	A	7	TYR	0	0.047	0.003	4.264	-0.328	-0.170	0.001	-0.054	-0.105	0.000
6	A	8	LEU	0	0.039	0.018	7.316	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.008	0.003	5.608	0.249	0.249	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.018	0.018	7.973	-0.170	-0.170	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.024	-0.009	10.044	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.038	-0.033	10.853	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.081	-0.025	9.856	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.969	1.005	13.067	-0.284	-0.284	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.853	0.921	16.212	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.052	-0.008	19.919	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.021	0.014	20.348	0.006	0.006	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.029	-0.002	24.183	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.002	0.016	24.507	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.004	0.007	25.467	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.955	0.974	27.361	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.002	0.009	28.333	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.903	-0.920	24.222	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.091	-0.026	26.685	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.041	0.023	21.530	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.027	-0.023	22.012	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.002	0.009	21.468	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.038	-0.016	20.353	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.056	0.035	22.650	0.014	0.014	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.043	0.017	25.016	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.821	-0.938	26.280	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.803	-0.878	21.653	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.045	0.022	22.303	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.831	0.902	23.352	0.071	0.071	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.850	0.915	21.338	0.153	0.153	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.004	0.010	18.200	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.067	0.038	20.633	0.008	0.008	0.000	0.000	0.000	0.000
36	A	38	HIS	0	0.045	0.030	23.186	0.010	0.010	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.058	-0.040	19.285	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.048	0.040	18.616	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.021	0.006	21.909	0.009	0.009	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.845	0.928	24.606	0.087	0.087	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.059	-0.040	21.015	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.041	-0.032	22.162	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.003	-0.002	22.765	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.041	0.023	25.892	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.036	0.000	29.248	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.001	-0.020	30.971	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.014	-0.003	31.023	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.019	0.022	32.733	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.028	-0.026	31.072	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.061	0.019	32.497	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.012	0.024	28.169	0.007	0.007	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.867	0.926	30.626	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.009	-0.015	28.877	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.016	0.017	30.909	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.023	0.004	27.008	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.008	0.010	31.005	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.084	0.018	31.031	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.068	0.040	33.847	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.842	-0.928	36.399	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.012	-0.017	37.531	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	HIS	0	-0.021	0.011	32.467	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.904	0.922	36.393	0.009	0.009	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.913	0.957	38.686	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.020	0.030	38.126	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.009	-0.005	32.837	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.840	-0.902	38.943	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.022	0.022	42.240	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.004	-0.003	39.236	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.016	-0.012	41.064	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.026	-0.011	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.030	-0.002	44.746	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.063	-0.010	40.827	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.014	-0.017	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.063	0.011	45.030	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.006	0.015	45.058	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.910	-0.970	42.158	0.047	0.047	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.051	-0.026	40.751	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.886	0.927	40.651	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.909	0.956	37.462	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.893	0.970	31.025	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.016	0.010	35.178	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.796	-0.898	37.051	0.026	0.026	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.032	-0.026	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.058	-0.025	32.678	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.721	0.851	33.744	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.856	-0.912	35.880	0.011	0.011	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.934	-0.979	31.927	0.035	0.035	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.016	0.004	29.840	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.020	-0.005	28.426	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.015	-0.025	29.737	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.047	-0.027	29.123	0.008	0.008	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.020	-0.006	25.771	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.000	0.009	28.793	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.019	0.003	24.977	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.046	0.001	30.740	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.016	-0.003	32.234	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.830	-0.913	34.473	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.012	0.003	37.243	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.076	0.047	39.720	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.020	-0.020	37.240	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.014	-0.008	37.370	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.880	-0.932	39.265	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.780	0.882	41.139	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.031	-0.019	37.183	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.034	-0.015	41.500	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.936	0.986	43.564	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.847	-0.919	43.953	0.006	0.006	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.046	-0.018	41.042	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.051	0.022	43.988	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.015	-0.004	45.084	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.006	0.000	39.198	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.042	0.022	40.536	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.030	-0.021	40.792	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.027	0.011	35.804	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.041	0.022	35.512	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.056	0.023	36.009	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.022	0.011	33.130	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.065	-0.031	31.573	0.006	0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.007	0.000	30.891	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.023	0.003	31.142	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.039	-0.028	27.185	0.013	0.013	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.004	-0.006	26.347	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.018	0.011	26.397	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.021	-0.003	26.065	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.008	0.003	22.593	0.015	0.015	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.027	0.018	21.682	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.014	0.016	22.981	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.032	0.015	18.620	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.014	0.004	17.482	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.021	-0.008	18.079	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	133	TRP	0	-0.043	-0.027	19.870	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.039	-0.052	13.895	0.015	0.015	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.004	0.014	14.894	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.024	-0.027	16.383	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.796	-0.913	16.590	0.128	0.128	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.064	-0.025	10.707	0.006	0.006	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.071	-0.031	14.165	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.026	0.019	16.839	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.066	-0.018	17.882	0.015	0.015	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.037	0.025	19.562	0.017	0.017	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.006	-0.009	21.877	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.027	-0.012	23.177	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.021	-0.008	25.570	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.051	0.018	27.477	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	HIS	0	0.029	0.018	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.033	0.030	33.736	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	ASN	0	0.039	-0.008	34.394	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.841	-0.922	37.491	0.035	0.035	0.000	0.000	0.000	0.000
149	A	151	TYR	0	0.005	-0.012	40.170	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.006	-0.009	36.120	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.864	0.954	39.564	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.021	-0.012	40.997	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.034	-0.007	41.462	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.068	-0.027	37.511	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.009	0.008	40.532	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.031	-0.001	43.621	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.968	-0.963	41.374	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.004	-0.011	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.014	0.006	39.557	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.035	0.011	41.358	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.041	0.019	41.809	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	TRP	0	-0.059	-0.043	36.150	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.013	0.011	37.121	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.016	-0.002	35.089	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.013	0.001	31.574	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.031	-0.032	29.075	0.011	0.011	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.001	-0.016	30.615	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.031	-0.002	22.897	0.006	0.006	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.016	0.008	27.263	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	172	PHE	0	0.005	0.006	24.248	0.007	0.007	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.033	-0.018	23.936	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	186	ASN	0	-0.036	-0.036	21.114	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	187	ASN	0	-0.032	-0.019	19.336	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	188	VAL	0	0.057	0.036	23.479	0.012	0.012	0.000	0.000	0.000	0.000
175	A	189	ILE	0	0.007	0.003	22.097	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	190	ASN	0	-0.017	0.000	25.500	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	191	VAL	0	-0.063	-0.038	26.095	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	192	TYR	0	0.084	0.052	28.920	0.005	0.005	0.000	0.000	0.000	0.000

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