FMO DATABASE

FMODB ID: 4LNQN

Calculation Name: 1HDM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HDM

Chain ID: B

ChEMBL ID:

UniProt ID: P28067

Base Structure: X-ray

Registration Date: 2023-09-26

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1638976.322561
FMO2-HF: Nuclear repulsion	1565050.472985
FMO2-HF: Total energy	-73925.849576
FMO2-MP2: Total energy	-74136.15586

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(B:3:PHE)

Summations of interaction energy for fragment #1(B:3:PHE)

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.
-10.044	-2.325	4.218	-3.652	-8.285	-0.014

Interaction energy analysis for fragmet #1(B:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.026

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	B	5	ALA	0	-0.019	-0.015	3.497	-1.097	0.707	0.009	-0.834	-0.979	0.000
4	B	6	HIS	0	0.009	0.004	5.760	0.003	0.003	0.000	0.000	0.000	0.000
5	B	7	VAL	0	0.006	-0.013	9.470	0.034	0.034	0.000	0.000	0.000	0.000
6	B	8	GLU	-1	-0.968	-0.969	12.823	-0.249	-0.249	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.014	-0.015	15.147	0.020	0.020	0.000	0.000	0.000	0.000
8	B	10	THR	0	-0.022	-0.005	18.899	0.006	0.006	0.000	0.000	0.000	0.000
9	B	11	CYS	0	-0.007	0.002	21.500	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	12	LEU	0	0.029	0.035	25.283	0.005	0.005	0.000	0.000	0.000	0.000
11	B	13	LEU	0	0.003	0.002	27.742	0.001	0.001	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.766	-0.858	31.092	-0.046	-0.046	0.000	0.000	0.000	0.000
13	B	15	ASP	-1	-0.871	-0.943	34.298	-0.038	-0.038	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.063	-0.031	36.543	0.001	0.001	0.000	0.000	0.000	0.000
15	B	17	GLY	0	-0.003	0.003	34.169	0.000	0.000	0.000	0.000	0.000	0.000
16	B	18	THR	0	-0.073	-0.040	34.625	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	19	PRO	0	-0.060	-0.024	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	20	LYS	1	0.809	0.851	30.922	0.053	0.053	0.000	0.000	0.000	0.000
19	B	21	ASP	-1	-0.844	-0.922	25.567	-0.097	-0.097	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.046	-0.023	22.729	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.016	0.019	18.867	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	TYR	0	0.011	-0.007	16.865	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	25	CYS	0	0.037	0.023	14.782	-0.020	-0.020	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.023	-0.016	10.199	-0.042	-0.042	0.000	0.000	0.000	0.000
25	B	27	SER	0	0.008	0.003	8.853	0.092	0.092	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.005	-0.012	2.731	-4.328	-1.484	2.935	-1.259	-4.520	0.003
27	B	29	ASN	0	-0.015	-0.009	2.510	-4.746	-1.860	1.272	-1.517	-2.641	-0.017
28	B	30	LYS	1	0.925	0.962	4.131	0.364	0.549	0.002	-0.042	-0.145	0.000
29	B	31	ASP	-1	-0.882	-0.932	7.508	-0.107	-0.107	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.020	0.007	9.302	-0.032	-0.032	0.000	0.000	0.000	0.000
31	B	33	LEU	0	-0.008	-0.005	8.402	0.051	0.051	0.000	0.000	0.000	0.000
32	B	34	THR	0	-0.041	-0.022	12.299	0.033	0.033	0.000	0.000	0.000	0.000
33	B	36	TRP	0	0.062	0.015	17.813	0.006	0.006	0.000	0.000	0.000	0.000
34	B	37	ASP	-1	-0.870	-0.923	20.977	-0.091	-0.091	0.000	0.000	0.000	0.000
35	B	38	PRO	0	-0.004	-0.027	24.059	0.002	0.002	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.905	-0.943	27.147	-0.068	-0.068	0.000	0.000	0.000	0.000
37	B	40	GLU	-1	-0.931	-0.953	26.326	-0.074	-0.074	0.000	0.000	0.000	0.000
38	B	41	ASN	0	-0.094	-0.034	26.876	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	42	LYS	1	0.842	0.899	23.648	0.091	0.091	0.000	0.000	0.000	0.000
40	B	43	MET	0	-0.105	-0.028	16.546	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	44	ALA	0	0.060	0.023	20.039	0.008	0.008	0.000	0.000	0.000	0.000
42	B	45	PRO	0	-0.013	-0.010	16.852	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	46	CYS	0	-0.025	0.001	15.564	0.010	0.010	0.000	0.000	0.000	0.000
44	B	47	ASN	0	0.094	0.027	12.731	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	48	SER	0	0.024	0.021	13.011	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	49	LEU	0	0.026	0.013	7.726	-0.014	-0.014	0.000	0.000	0.000	0.000
47	B	50	ALA	0	0.048	0.025	12.245	-0.032	-0.032	0.000	0.000	0.000	0.000
48	B	51	ASN	0	0.004	-0.003	13.660	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	52	VAL	0	-0.003	-0.006	14.094	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	53	LEU	0	-0.015	-0.019	9.556	-0.020	-0.020	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.004	-0.001	14.243	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	55	GLN	0	-0.050	-0.028	17.404	0.004	0.004	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.018	0.003	15.796	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	57	LEU	0	-0.011	-0.023	14.548	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	58	ASN	0	0.065	0.038	18.534	0.002	0.002	0.000	0.000	0.000	0.000
56	B	59	GLN	0	-0.014	0.001	21.344	0.011	0.011	0.000	0.000	0.000	0.000
57	B	60	LYS	1	0.809	0.919	18.186	0.202	0.202	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.839	-0.929	23.022	-0.103	-0.103	0.000	0.000	0.000	0.000
59	B	62	THR	0	-0.001	-0.003	23.936	0.000	0.000	0.000	0.000	0.000	0.000
60	B	63	LEU	0	-0.036	-0.017	18.890	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	64	MET	0	0.007	0.024	21.597	0.003	0.003	0.000	0.000	0.000	0.000
62	B	65	GLN	0	0.010	0.019	25.181	0.005	0.005	0.000	0.000	0.000	0.000
63	B	66	ARG	1	0.925	0.972	19.406	0.192	0.192	0.000	0.000	0.000	0.000
64	B	67	LEU	0	0.004	0.014	20.483	0.003	0.003	0.000	0.000	0.000	0.000
65	B	68	ASN	0	-0.064	-0.046	27.845	0.006	0.006	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.070	0.026	26.126	0.002	0.002	0.000	0.000	0.000	0.000
67	B	70	LEU	0	0.018	0.001	26.777	0.000	0.000	0.000	0.000	0.000	0.000
68	B	71	GLN	0	0.019	0.010	29.537	0.005	0.005	0.000	0.000	0.000	0.000
69	B	72	ASN	0	-0.034	-0.016	27.056	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	74	ALA	0	0.063	0.047	28.428	0.003	0.003	0.000	0.000	0.000	0.000
71	B	75	THR	0	0.010	-0.011	31.195	0.003	0.003	0.000	0.000	0.000	0.000
72	B	76	HIS	0	-0.056	-0.025	26.073	0.003	0.003	0.000	0.000	0.000	0.000
73	B	77	THR	0	-0.006	-0.025	28.364	0.004	0.004	0.000	0.000	0.000	0.000
74	B	78	GLN	0	-0.023	0.019	30.777	0.005	0.005	0.000	0.000	0.000	0.000
75	B	79	PRO	0	-0.032	-0.011	32.743	0.004	0.004	0.000	0.000	0.000	0.000
76	B	80	PHE	0	0.012	0.003	28.130	0.003	0.003	0.000	0.000	0.000	0.000
77	B	81	TRP	0	0.016	0.008	28.472	0.001	0.001	0.000	0.000	0.000	0.000
78	B	82	GLY	0	0.070	0.045	33.690	0.002	0.002	0.000	0.000	0.000	0.000
79	B	83	SER	0	-0.074	-0.064	35.437	0.003	0.003	0.000	0.000	0.000	0.000
80	B	84	LEU	0	-0.083	-0.044	30.013	0.003	0.003	0.000	0.000	0.000	0.000
81	B	85	THR	0	0.034	0.017	34.015	0.002	0.002	0.000	0.000	0.000	0.000
82	B	86	ASN	0	-0.016	0.002	35.651	0.001	0.001	0.000	0.000	0.000	0.000
83	B	87	ARG	1	0.812	0.934	33.825	0.023	0.023	0.000	0.000	0.000	0.000
84	B	88	THR	0	0.016	0.000	37.167	0.000	0.000	0.000	0.000	0.000	0.000
85	B	89	ARG	1	0.884	0.933	37.130	0.013	0.013	0.000	0.000	0.000	0.000
86	B	90	PRO	0	0.060	0.043	39.385	0.000	0.000	0.000	0.000	0.000	0.000
87	B	91	PRO	0	-0.021	0.012	40.404	0.001	0.001	0.000	0.000	0.000	0.000
88	B	92	SER	0	-0.026	0.001	41.248	0.000	0.000	0.000	0.000	0.000	0.000
89	B	93	VAL	0	0.041	-0.014	42.246	0.001	0.001	0.000	0.000	0.000	0.000
90	B	94	GLN	0	-0.012	-0.003	44.454	0.000	0.000	0.000	0.000	0.000	0.000
91	B	95	VAL	0	-0.015	0.017	45.291	0.001	0.001	0.000	0.000	0.000	0.000
92	B	96	ALA	0	0.000	0.011	46.329	0.000	0.000	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.943	0.970	47.178	-0.020	-0.020	0.000	0.000	0.000	0.000
94	B	98	THR	0	-0.001	0.001	42.240	0.002	0.002	0.000	0.000	0.000	0.000
95	B	99	THR	0	0.003	-0.004	43.134	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	100	PRO	0	0.010	0.000	43.688	0.001	0.001	0.000	0.000	0.000	0.000
97	B	101	PHE	0	0.006	0.000	39.153	0.002	0.002	0.000	0.000	0.000	0.000
98	B	102	ASN	0	-0.020	-0.007	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	103	THR	0	0.019	-0.005	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	104	ARG	1	0.887	0.934	47.319	-0.016	-0.016	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.882	-0.911	50.315	0.015	0.015	0.000	0.000	0.000	0.000
102	B	106	PRO	0	-0.001	0.008	50.780	0.001	0.001	0.000	0.000	0.000	0.000
103	B	107	VAL	0	-0.029	-0.022	51.065	0.001	0.001	0.000	0.000	0.000	0.000
104	B	108	MET	0	-0.006	0.017	44.461	0.000	0.000	0.000	0.000	0.000	0.000
105	B	109	LEU	0	-0.031	-0.003	47.566	0.001	0.001	0.000	0.000	0.000	0.000
106	B	110	ALA	0	0.038	0.015	42.660	0.000	0.000	0.000	0.000	0.000	0.000
107	B	111	CYS	0	-0.110	-0.041	43.847	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	112	TYR	0	0.002	-0.012	39.544	0.001	0.001	0.000	0.000	0.000	0.000
109	B	113	VAL	0	0.050	0.014	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	114	TRP	0	0.016	-0.006	36.998	0.001	0.001	0.000	0.000	0.000	0.000
111	B	115	GLY	0	0.057	0.015	36.278	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	116	PHE	0	-0.032	0.004	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	117	TYR	0	0.014	-0.014	30.633	0.001	0.001	0.000	0.000	0.000	0.000
114	B	118	PRO	0	0.080	0.030	33.979	0.000	0.000	0.000	0.000	0.000	0.000
115	B	119	ALA	0	0.022	0.012	31.479	0.003	0.003	0.000	0.000	0.000	0.000
116	B	120	GLU	-1	-0.898	-0.944	33.317	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	121	VAL	0	-0.016	-0.009	36.338	0.001	0.001	0.000	0.000	0.000	0.000
118	B	122	THR	0	-0.027	-0.018	39.235	0.000	0.000	0.000	0.000	0.000	0.000
119	B	123	ILE	0	-0.044	-0.033	40.451	0.001	0.001	0.000	0.000	0.000	0.000
120	B	124	THR	0	-0.026	-0.007	43.876	0.000	0.000	0.000	0.000	0.000	0.000
121	B	125	TRP	0	0.045	0.015	45.488	0.000	0.000	0.000	0.000	0.000	0.000
122	B	126	ARG	1	0.963	0.975	49.808	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	127	LYS	1	0.854	0.950	53.562	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	128	ASN	0	-0.008	-0.030	56.101	0.000	0.000	0.000	0.000	0.000	0.000
125	B	129	GLY	0	0.016	0.002	57.631	0.000	0.000	0.000	0.000	0.000	0.000
126	B	130	LYS	1	0.939	0.982	57.395	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	131	LEU	0	0.012	0.002	50.245	0.001	0.001	0.000	0.000	0.000	0.000
128	B	132	VAL	0	-0.025	-0.007	50.227	0.000	0.000	0.000	0.000	0.000	0.000
129	B	133	MET	0	0.026	0.019	48.180	0.000	0.000	0.000	0.000	0.000	0.000
130	B	134	HIS	0	0.006	-0.010	46.726	0.000	0.000	0.000	0.000	0.000	0.000
131	B	135	SER	0	0.001	0.010	43.632	0.001	0.001	0.000	0.000	0.000	0.000
132	B	136	SER	0	-0.005	-0.008	38.932	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	137	ALA	0	0.041	0.030	41.057	0.002	0.002	0.000	0.000	0.000	0.000
134	B	138	HIS	0	0.066	0.046	37.513	0.001	0.001	0.000	0.000	0.000	0.000
135	B	139	LYS	1	0.828	0.912	37.282	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	140	THR	0	0.047	0.039	31.583	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	141	ALA	0	-0.033	-0.026	32.083	0.003	0.003	0.000	0.000	0.000	0.000
138	B	142	GLN	0	-0.022	-0.013	26.274	0.001	0.001	0.000	0.000	0.000	0.000
139	B	143	PRO	0	-0.004	-0.006	25.860	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	144	ASN	0	0.007	-0.004	27.596	0.011	0.011	0.000	0.000	0.000	0.000
141	B	145	GLY	0	-0.015	0.003	25.824	0.005	0.005	0.000	0.000	0.000	0.000
142	B	146	ASP	-1	-0.838	-0.892	26.522	0.001	0.001	0.000	0.000	0.000	0.000
143	B	147	TRP	0	-0.054	-0.025	27.069	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	148	THR	0	-0.031	-0.016	30.666	0.000	0.000	0.000	0.000	0.000	0.000
145	B	149	TYR	0	0.011	0.006	28.273	0.001	0.001	0.000	0.000	0.000	0.000
146	B	150	GLN	0	-0.042	-0.034	32.325	0.001	0.001	0.000	0.000	0.000	0.000
147	B	151	THR	0	-0.022	-0.013	33.839	0.000	0.000	0.000	0.000	0.000	0.000
148	B	152	LEU	0	0.028	0.004	36.351	0.001	0.001	0.000	0.000	0.000	0.000
149	B	153	SER	0	-0.017	0.008	38.994	0.000	0.000	0.000	0.000	0.000	0.000
150	B	154	HIS	0	0.060	0.015	39.042	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	155	LEU	0	-0.014	0.001	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	156	ALA	0	-0.027	-0.003	47.339	0.001	0.001	0.000	0.000	0.000	0.000
153	B	157	LEU	0	-0.018	-0.013	48.938	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	158	THR	0	0.075	0.018	52.724	0.001	0.001	0.000	0.000	0.000	0.000
155	B	159	PRO	0	-0.064	-0.031	55.386	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	160	SER	0	0.043	0.012	57.628	0.000	0.000	0.000	0.000	0.000	0.000
157	B	161	TYR	0	0.001	-0.018	60.757	0.000	0.000	0.000	0.000	0.000	0.000
158	B	162	GLY	0	0.026	0.040	62.385	0.000	0.000	0.000	0.000	0.000	0.000
159	B	163	ASP	-1	-0.816	-0.894	58.388	0.009	0.009	0.000	0.000	0.000	0.000
160	B	164	THR	0	-0.017	-0.006	57.164	0.001	0.001	0.000	0.000	0.000	0.000
161	B	165	TYR	0	-0.046	-0.025	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	166	THR	0	-0.005	-0.025	52.139	0.000	0.000	0.000	0.000	0.000	0.000
163	B	168	VAL	0	-0.002	-0.021	48.307	0.000	0.000	0.000	0.000	0.000	0.000
164	B	169	VAL	0	0.000	-0.007	42.815	0.000	0.000	0.000	0.000	0.000	0.000
165	B	170	GLU	-1	-0.875	-0.930	44.290	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	171	HIS	0	-0.011	-0.020	37.539	0.000	0.000	0.000	0.000	0.000	0.000
167	B	172	ILE	0	0.084	0.035	38.667	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	GLY	0	-0.023	-0.011	41.521	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	174	ALA	0	-0.075	-0.046	42.302	0.001	0.001	0.000	0.000	0.000	0.000
170	B	175	PRO	0	-0.027	0.001	45.824	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	GLU	-1	-0.891	-0.944	49.009	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	177	PRO	0	-0.028	-0.009	48.421	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	ILE	0	-0.017	-0.007	45.536	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	LEU	0	-0.015	-0.007	48.805	0.001	0.001	0.000	0.000	0.000	0.000
175	B	180	ARG	1	0.868	0.923	47.804	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	181	ASP	-1	-0.832	-0.890	50.950	0.007	0.007	0.000	0.000	0.000	0.000
177	B	182	TRP	0	0.017	-0.004	51.902	0.001	0.001	0.000	0.000	0.000	0.000
178	B	183	THR	0	0.009	-0.009	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	184	PRO	0	-0.041	-0.018	56.557	0.001	0.001	0.000	0.000	0.000	0.000
180	B	185	GLY	0	0.001	0.014	56.670	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE)