FMO DATABASE

FMODB ID: KGR13

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	OptAll
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	-1719235.020043
FMO2-HF: Nuclear repulsion	1651459.483506
FMO2-HF: Total energy	-67775.536537
FMO2-MP2: Total energy	-67976.202764

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.
-4.731	-0.701	1.564	-2.549	-3.045	-0.015

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 : -0.016 / q_NPA : -0.031

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	0.091	0.049	3.872	-1.808	0.400	-0.025	-1.148	-1.035	-0.002
4	A	6	ASN	0	-0.024	-0.018	2.699	-2.235	-0.498	1.590	-1.388	-1.939	-0.013
5	A	7	TYR	0	0.031	0.012	4.612	-0.353	-0.268	-0.001	-0.013	-0.071	0.000
6	A	8	LEU	0	0.031	0.004	7.969	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.017	0.000	5.907	0.216	0.216	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.019	0.020	8.488	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.030	-0.009	10.630	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.026	-0.031	11.446	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.077	-0.016	10.196	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.935	0.998	13.703	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.857	0.911	16.688	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.045	-0.017	20.408	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.023	0.046	20.508	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.058	0.003	24.352	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.009	0.016	25.045	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.001	0.014	25.657	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.924	0.943	27.297	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.012	0.005	28.553	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.878	-0.900	24.689	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.062	-0.020	26.322	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.026	0.019	21.088	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.012	-0.042	21.923	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.003	0.009	21.119	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.022	0.001	20.066	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.061	0.028	22.365	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.042	0.013	24.506	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.819	-0.919	26.372	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.798	-0.868	21.010	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.030	0.037	22.029	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.835	0.889	23.364	0.056	0.056	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.845	0.906	21.722	0.114	0.114	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.004	-0.010	18.422	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.034	0.012	20.860	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	HIS	0	0.032	0.031	23.336	0.009	0.009	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.027	-0.018	19.159	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.040	0.041	18.489	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.017	-0.003	21.666	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.835	0.920	24.603	0.056	0.056	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.061	-0.034	21.131	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.005	-0.017	21.925	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.012	-0.012	22.840	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.038	0.016	25.832	0.006	0.006	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.052	0.016	29.215	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.002	-0.015	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.014	0.008	31.051	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.003	-0.006	32.570	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.018	-0.016	31.460	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.053	0.020	32.171	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.027	0.026	27.984	0.006	0.006	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.827	0.910	30.274	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.008	0.001	28.687	0.006	0.006	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.011	0.012	30.656	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.030	0.003	26.489	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.018	0.002	30.534	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.077	0.024	30.534	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.065	0.042	33.351	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.826	-0.924	35.961	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.012	-0.002	37.032	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.001	0.006	32.411	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.883	0.918	36.434	0.009	0.009	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.909	0.951	38.697	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.010	0.024	37.717	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.013	-0.011	32.883	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.825	-0.892	38.883	0.011	0.011	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.028	0.026	42.274	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.028	-0.019	39.091	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.005	-0.008	41.235	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.044	-0.010	42.845	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.036	-0.010	44.655	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.027	-0.002	41.415	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.027	-0.013	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.030	-0.036	45.539	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.038	0.009	45.208	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.847	-0.919	42.260	0.031	0.031	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.040	-0.016	40.876	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.909	0.951	41.220	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.826	0.920	37.680	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.866	0.942	31.243	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.024	0.009	35.586	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.822	-0.917	37.469	0.015	0.015	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.021	0.013	34.132	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.082	-0.033	33.127	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.743	0.852	34.048	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.862	-0.913	36.610	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.884	-0.959	32.434	0.019	0.019	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.032	-0.008	29.930	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.018	-0.001	28.344	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.006	-0.025	29.709	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.035	-0.014	28.936	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.004	0.003	25.645	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.016	0.003	28.639	0.008	0.008	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.042	0.005	25.006	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.035	0.002	30.799	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.005	0.010	32.436	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.809	-0.912	34.467	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.048	0.013	37.292	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.035	0.042	40.033	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.022	-0.025	37.076	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.023	-0.012	37.543	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.876	-0.946	39.240	0.017	0.017	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.802	0.895	40.766	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.006	-0.002	36.837	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.060	-0.044	41.186	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.911	0.972	43.366	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.839	-0.906	43.504	0.011	0.011	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.047	-0.023	40.663	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.069	0.033	43.847	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.028	-0.018	45.439	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.007	-0.007	39.459	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.003	0.003	40.679	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.028	0.023	41.178	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.008	0.006	36.375	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.036	0.019	35.895	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.048	0.020	35.664	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.035	0.019	33.900	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.046	-0.020	31.566	0.005	0.005	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.005	0.002	30.810	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.024	0.007	30.982	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.035	-0.025	27.335	0.011	0.011	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.022	-0.013	26.414	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.010	-0.018	26.158	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.002	0.009	26.072	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.011	0.001	22.288	0.008	0.008	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.014	0.009	21.621	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.026	0.045	22.650	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.010	0.008	18.855	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.011	0.000	17.319	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.002	-0.024	18.055	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	TRP	0	-0.028	-0.030	19.827	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.029	-0.043	13.860	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.000	0.004	15.222	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.025	-0.016	16.409	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.768	-0.894	16.831	0.082	0.082	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.042	-0.022	10.320	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.047	-0.022	13.926	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.006	0.014	16.521	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.046	-0.012	17.666	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.035	0.016	19.508	0.012	0.012	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.027	-0.024	21.998	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.037	-0.027	23.756	0.010	0.010	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.002	0.002	25.990	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.034	0.022	27.751	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	HIS	0	0.019	0.009	29.132	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.043	0.041	34.026	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	ASN	0	0.022	-0.010	34.109	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.836	-0.903	37.440	0.029	0.029	0.000	0.000	0.000	0.000
149	A	151	TYR	0	0.007	-0.015	40.664	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.004	-0.011	36.167	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.831	0.919	39.573	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.030	-0.012	40.940	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.017	0.000	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.049	-0.029	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.016	0.009	40.399	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.003	-0.022	43.349	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.921	-0.950	41.205	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.015	-0.001	38.877	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.002	-0.002	39.365	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.048	0.020	41.182	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.043	0.025	42.043	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	TRP	0	-0.033	-0.025	36.100	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.021	0.015	37.468	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.010	-0.002	34.661	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.005	-0.014	31.404	0.006	0.006	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.033	-0.027	29.160	0.010	0.010	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.010	-0.015	30.665	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.028	0.002	22.757	0.006	0.006	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.012	-0.003	27.204	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.002	-0.005	24.346	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.026	-0.021	24.024	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	186	ASN	0	-0.027	-0.029	21.529	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	187	ASN	0	-0.038	-0.022	19.763	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	188	VAL	0	0.050	0.032	23.918	0.006	0.006	0.000	0.000	0.000	0.000
175	A	189	ILE	0	0.011	0.007	22.454	0.000	0.000	0.000	0.000	0.000	0.000
176	A	190	ASN	0	-0.026	-0.017	25.888	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	191	VAL	0	-0.011	-0.003	26.728	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	192	TYR	0	0.042	0.033	29.688	0.004	0.004	0.000	0.000	0.000	0.000

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