FMO DATABASE

FMODB ID: KGY43

Calculation Name: 3DO9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q81SV3

Base Structure: X-ray

Registration Date: 2023-09-24

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1985933.14249
FMO2-HF: Nuclear repulsion	1910062.0688
FMO2-HF: Total energy	-75871.07369
FMO2-MP2: Total energy	-76091.432161

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:4:PRO)

Summations of interaction energy for fragment #1(A:4: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.
-2.367	-0.63	-0.026	-0.84	-0.873	0.003

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.030

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	6	SER	0	-0.061	-0.037	3.808	0.197	1.893	-0.025	-0.835	-0.837	0.003
4	A	7	VAL	0	0.046	-0.001	6.865	-0.230	-0.230	0.000	0.000	0.000	0.000
5	A	8	ASN	0	-0.014	-0.027	10.225	-0.091	-0.091	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.798	-0.878	6.421	-0.992	-0.992	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.856	0.923	6.887	-0.459	-0.459	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.827	0.888	11.529	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.824	-0.907	14.185	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.023	0.031	13.044	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.005	-0.003	14.960	0.000	0.000	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.882	0.929	17.425	0.018	0.018	0.000	0.000	0.000	0.000
13	A	16	TRP	0	-0.006	0.014	17.463	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.004	-0.004	18.034	0.004	0.004	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.002	-0.019	19.992	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.089	-0.044	22.811	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.081	-0.032	22.317	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.049	-0.022	20.766	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.027	0.025	25.071	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.001	-0.007	22.654	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.744	0.860	26.703	0.035	0.035	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.004	0.003	28.245	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.935	0.958	28.118	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.779	-0.906	28.808	0.011	0.011	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.018	0.006	24.203	0.007	0.007	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.045	0.028	23.584	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.013	-0.014	24.357	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.006	0.017	21.250	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.026	0.006	18.346	0.013	0.013	0.000	0.000	0.000	0.000
30	A	33	ASN	0	0.032	0.000	20.095	0.007	0.007	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.021	0.001	21.784	0.007	0.007	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.005	-0.009	17.200	0.013	0.013	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.028	0.002	17.573	0.017	0.017	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.047	-0.010	18.700	0.007	0.007	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.040	-0.012	19.402	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.750	-0.879	15.901	0.199	0.199	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.013	-0.004	14.407	0.052	0.052	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.063	-0.033	15.562	0.005	0.005	0.000	0.000	0.000	0.000
39	A	42	MET	0	0.001	-0.011	12.541	0.008	0.008	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.019	0.001	9.948	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.936	0.983	9.576	-0.233	-0.233	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.019	0.017	12.044	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	46	HIS	1	0.772	0.867	7.345	-0.351	-0.351	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.013	0.008	9.417	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.028	0.015	9.654	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.756	-0.848	12.071	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.033	-0.022	14.778	0.018	0.018	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.064	0.010	16.387	0.007	0.007	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.905	0.958	17.396	0.048	0.048	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.043	-0.033	18.149	0.005	0.005	0.000	0.000	0.000	0.000
51	A	54	CYS	0	-0.065	0.003	15.481	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.040	0.029	16.918	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.808	0.884	18.105	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.004	0.025	17.942	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.038	-0.017	18.216	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.019	0.007	18.758	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	60	MET	0	-0.015	-0.002	20.308	0.009	0.009	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.019	0.003	21.711	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.008	0.003	24.039	0.006	0.006	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.026	-0.043	25.664	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.030	0.028	26.317	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.069	0.033	24.349	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.931	0.966	27.770	0.034	0.034	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.809	-0.897	24.984	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.016	-0.011	27.524	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.031	-0.003	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.022	-0.004	23.804	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.009	0.032	24.399	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.010	-0.004	21.273	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.002	-0.023	21.640	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.889	0.938	21.997	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.027	0.004	22.261	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.027	-0.004	24.669	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.015	-0.003	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.022	0.014	26.901	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.002	0.013	27.677	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.051	0.008	27.924	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.840	-0.894	30.037	0.020	0.020	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.066	0.031	27.952	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.906	-0.955	28.290	0.025	0.025	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.858	0.916	30.528	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.027	-0.009	25.588	0.005	0.005	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.021	-0.014	24.877	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	HIS	0	-0.014	-0.017	26.583	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.828	-0.899	26.085	0.059	0.059	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.044	-0.025	21.559	0.009	0.009	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.865	0.946	22.802	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.009	-0.002	25.200	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.019	0.006	23.353	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.876	0.943	20.777	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.920	-0.945	18.705	0.166	0.166	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.820	-0.913	17.507	0.128	0.128	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.863	-0.923	11.956	0.334	0.334	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.090	-0.039	14.216	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	98	TYR	0	0.055	0.017	11.443	0.016	0.016	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.006	0.001	14.007	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.031	0.015	14.338	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.020	-0.016	15.752	0.014	0.014	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.023	0.014	18.582	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.023	0.001	17.248	0.014	0.014	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.922	0.953	22.012	0.052	0.052	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.044	0.023	21.264	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.018	-0.008	18.287	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.004	0.006	14.133	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.037	0.019	17.830	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.035	-0.014	17.352	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.084	0.027	13.587	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.027	0.000	11.900	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.005	-0.001	11.558	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.019	-0.001	11.056	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.025	-0.001	8.016	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.028	-0.012	6.842	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.048	-0.010	7.974	0.119	0.119	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.770	-0.872	4.671	0.193	0.234	-0.001	-0.005	-0.036	0.000
115	A	118	GLU	-1	-0.850	-0.918	6.147	-0.180	-0.180	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.026	-0.020	8.169	0.108	0.108	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.014	-0.002	10.760	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.031	-0.006	13.094	0.011	0.011	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.040	-0.018	15.134	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	PRO	0	-0.026	-0.006	17.491	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	LYS	1	1.018	0.967	20.547	0.035	0.035	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.081	0.004	20.606	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.043	-0.004	16.061	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.895	-0.935	18.775	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.030	0.028	16.887	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.069	-0.045	15.344	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.794	-0.895	14.040	-0.268	-0.268	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.867	0.916	11.613	0.203	0.203	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.940	-0.967	7.878	-0.651	-0.651	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.876	0.925	10.811	0.248	0.248	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.076	-0.029	13.493	0.014	0.014	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.034	0.026	9.979	0.031	0.031	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.002	-0.014	13.796	0.019	0.019	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.907	-0.946	15.243	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.903	0.907	15.876	0.189	0.189	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.035	-0.004	15.545	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.010	0.007	17.669	0.016	0.016	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.862	-0.903	19.994	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.792	-0.903	20.540	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.032	-0.006	19.408	0.012	0.012	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.062	-0.027	22.074	0.012	0.012	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.006	0.006	25.018	0.012	0.012	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.016	-0.038	23.983	0.009	0.009	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.025	0.023	25.717	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.981	0.984	27.480	0.105	0.105	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.878	0.934	29.271	0.083	0.083	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.850	-0.911	28.089	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.837	0.931	31.152	0.070	0.070	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.022	-0.012	33.055	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.013	-0.018	33.077	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.854	0.939	34.552	0.058	0.058	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.011	-0.017	36.699	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.004	0.003	38.624	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.853	-0.926	39.818	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.886	-0.937	39.024	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.010	-0.001	42.966	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.050	-0.031	43.721	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.892	-0.921	45.355	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.782	0.877	44.184	0.039	0.039	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.037	-0.015	49.315	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.836	-0.895	47.878	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.908	0.915	48.461	0.027	0.027	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.864	-0.926	49.638	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.031	0.009	44.703	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PHE	0	0.027	0.033	44.467	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	HIS	0	0.012	0.014	44.483	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.882	0.943	44.420	0.040	0.040	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.038	-0.005	39.702	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.019	-0.023	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.063	-0.043	40.823	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.931	-0.955	38.611	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.055	-0.032	35.580	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.937	0.975	36.064	0.039	0.039	0.000	0.000	0.000	0.000
174	A	177	MET	0	-0.017	0.007	36.669	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.024	-0.012	31.753	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.915	-0.971	31.723	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.040	-0.014	32.659	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.057	-0.021	31.494	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	HIS	1	0.750	0.876	25.192	0.095	0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)