FMO DATABASE

FMODB ID: 6Y98Z

Calculation Name: 4HKJ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HKJ

Chain ID: D

ChEMBL ID:

UniProt ID: P61769

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2045897.672337
FMO2-HF: Nuclear repulsion	1968895.89384
FMO2-HF: Total energy	-77001.778498
FMO2-MP2: Total energy	-77218.433772

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(D:5:ARG)

Summations of interaction energy for fragment #1(D:5:ARG)

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.
-196.608	-194.558	20.139	-12.349	-9.84	-0.129

Interaction energy analysis for fragmet #1(D:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.911

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	D	7	GLU	-1	-0.868	-0.934	3.794	-41.285	-37.952	-0.027	-1.878	-1.429	0.005
4	D	8	LYS	1	0.966	0.981	5.849	24.999	24.999	0.000	0.000	0.000	0.000
5	D	9	MET	0	0.043	0.019	6.888	1.040	1.040	0.000	0.000	0.000	0.000
6	D	10	GLU	-1	-0.804	-0.877	7.020	-33.876	-33.876	0.000	0.000	0.000	0.000
7	D	11	GLU	-1	-0.824	-0.907	1.811	-137.914	-139.682	20.139	-10.378	-7.992	-0.134
8	D	12	GLU	-1	-0.916	-0.958	6.384	-26.963	-26.963	0.000	0.000	0.000	0.000
9	D	13	THR	0	-0.069	-0.035	9.572	3.631	3.631	0.000	0.000	0.000	0.000
10	D	14	TRP	0	-0.013	-0.002	10.127	-0.415	-0.415	0.000	0.000	0.000	0.000
11	D	15	LYS	1	0.830	0.917	13.859	21.136	21.136	0.000	0.000	0.000	0.000
12	D	16	LEU	0	-0.010	0.005	16.705	-0.294	-0.294	0.000	0.000	0.000	0.000
13	D	17	LYS	1	0.858	0.919	19.612	13.941	13.941	0.000	0.000	0.000	0.000
14	D	18	ILE	0	0.004	-0.001	22.094	-0.122	-0.122	0.000	0.000	0.000	0.000
15	D	19	GLY	0	0.002	0.017	25.116	0.355	0.355	0.000	0.000	0.000	0.000
16	D	20	MET	0	0.017	0.007	27.204	0.108	0.108	0.000	0.000	0.000	0.000
17	D	21	CYS	0	-0.108	-0.040	30.735	0.367	0.367	0.000	0.000	0.000	0.000
18	D	22	ILE	0	0.057	0.024	33.340	0.039	0.039	0.000	0.000	0.000	0.000
19	D	23	GLN	0	0.000	0.010	36.928	0.044	0.044	0.000	0.000	0.000	0.000
20	D	24	ALA	0	0.014	0.006	39.771	0.051	0.051	0.000	0.000	0.000	0.000
21	D	25	LYS	1	0.858	0.929	43.344	6.726	6.726	0.000	0.000	0.000	0.000
22	D	26	ASP	-1	-0.896	-0.956	46.090	-6.364	-6.364	0.000	0.000	0.000	0.000
23	D	27	PHE	0	0.001	0.009	44.874	0.100	0.100	0.000	0.000	0.000	0.000
24	D	28	TYR	0	-0.033	-0.018	46.829	-0.100	-0.100	0.000	0.000	0.000	0.000
25	D	29	SER	0	0.043	0.038	41.807	0.100	0.100	0.000	0.000	0.000	0.000
26	D	30	LYS	1	0.927	0.959	44.461	6.553	6.553	0.000	0.000	0.000	0.000
27	D	31	ARG	1	0.951	0.977	39.910	7.361	7.361	0.000	0.000	0.000	0.000
28	D	32	THR	0	-0.081	-0.048	41.103	0.271	0.271	0.000	0.000	0.000	0.000
29	D	33	ASP	-1	-0.901	-0.928	39.710	-7.867	-7.867	0.000	0.000	0.000	0.000
30	D	34	CYS	0	-0.057	0.004	32.618	0.255	0.255	0.000	0.000	0.000	0.000
31	D	35	SER	0	-0.027	-0.016	38.344	-0.075	-0.075	0.000	0.000	0.000	0.000
32	D	36	VAL	0	-0.032	-0.015	33.370	-0.133	-0.133	0.000	0.000	0.000	0.000
33	D	37	HIS	1	0.793	0.894	36.783	8.131	8.131	0.000	0.000	0.000	0.000
34	D	38	ARG	1	0.912	0.944	33.675	8.639	8.639	0.000	0.000	0.000	0.000
35	D	39	PRO	0	-0.066	-0.019	36.432	0.190	0.190	0.000	0.000	0.000	0.000
36	D	40	ASP	-1	-0.804	-0.898	38.476	-8.198	-8.198	0.000	0.000	0.000	0.000
37	D	41	VAL	0	-0.069	-0.023	40.520	0.061	0.061	0.000	0.000	0.000	0.000
38	D	42	GLY	0	0.051	0.019	38.822	0.068	0.068	0.000	0.000	0.000	0.000
39	D	43	GLY	0	0.035	0.026	34.535	-0.061	-0.061	0.000	0.000	0.000	0.000
40	D	44	GLY	0	0.057	0.034	32.431	-0.090	-0.090	0.000	0.000	0.000	0.000
41	D	45	LEU	0	-0.070	-0.034	30.474	0.066	0.066	0.000	0.000	0.000	0.000
42	D	46	ILE	0	0.004	0.000	34.679	0.064	0.064	0.000	0.000	0.000	0.000
43	D	47	THR	0	-0.055	-0.041	34.703	-0.046	-0.046	0.000	0.000	0.000	0.000
44	D	48	GLU	-1	-0.751	-0.862	37.573	-7.746	-7.746	0.000	0.000	0.000	0.000
45	D	49	GLY	0	0.032	0.004	39.624	-0.076	-0.076	0.000	0.000	0.000	0.000
46	D	50	ASN	0	0.008	-0.018	37.596	0.090	0.090	0.000	0.000	0.000	0.000
47	D	51	GLY	0	0.014	0.019	41.070	-0.001	-0.001	0.000	0.000	0.000	0.000
48	D	52	TYR	0	0.015	0.015	39.849	0.167	0.167	0.000	0.000	0.000	0.000
49	D	53	ARG	1	0.874	0.932	40.434	7.295	7.295	0.000	0.000	0.000	0.000
50	D	54	VAL	0	-0.018	-0.013	34.878	0.024	0.024	0.000	0.000	0.000	0.000
51	D	55	VAL	0	-0.014	-0.002	37.038	-0.058	-0.058	0.000	0.000	0.000	0.000
52	D	56	VAL	0	-0.014	-0.003	30.414	-0.072	-0.072	0.000	0.000	0.000	0.000
53	D	57	HIS	0	-0.041	-0.045	33.403	0.227	0.227	0.000	0.000	0.000	0.000
54	D	58	ASP	-1	-0.809	-0.923	29.032	-10.970	-10.970	0.000	0.000	0.000	0.000
55	D	59	GLN	0	-0.051	-0.023	30.298	0.296	0.296	0.000	0.000	0.000	0.000
56	D	60	CYS	0	-0.062	-0.009	24.664	-0.167	-0.167	0.000	0.000	0.000	0.000
57	D	61	GLU	-1	-0.921	-0.950	31.798	-8.342	-8.342	0.000	0.000	0.000	0.000
58	D	62	GLU	-1	-0.930	-0.967	31.994	-9.015	-9.015	0.000	0.000	0.000	0.000
59	D	63	PRO	0	-0.027	-0.018	32.104	-0.284	-0.284	0.000	0.000	0.000	0.000
60	D	64	ASN	0	-0.017	-0.009	27.514	-0.551	-0.551	0.000	0.000	0.000	0.000
61	D	65	PRO	0	-0.044	-0.019	24.804	0.234	0.234	0.000	0.000	0.000	0.000
62	D	66	PHE	0	0.028	0.016	26.152	-0.315	-0.315	0.000	0.000	0.000	0.000
63	D	67	ILE	0	0.049	0.026	20.865	-0.301	-0.301	0.000	0.000	0.000	0.000
64	D	68	ILE	0	-0.058	-0.012	23.551	-0.542	-0.542	0.000	0.000	0.000	0.000
65	D	69	ALA	0	0.023	0.011	24.801	0.318	0.318	0.000	0.000	0.000	0.000
66	D	70	THR	0	-0.063	-0.042	26.381	0.291	0.291	0.000	0.000	0.000	0.000
67	D	71	THR	0	0.044	0.023	27.878	-0.168	-0.168	0.000	0.000	0.000	0.000
68	D	72	LYS	1	0.869	0.932	25.278	12.109	12.109	0.000	0.000	0.000	0.000
69	D	73	GLN	0	0.075	0.035	31.136	0.081	0.081	0.000	0.000	0.000	0.000
70	D	74	THR	0	-0.035	-0.035	32.613	0.098	0.098	0.000	0.000	0.000	0.000
71	D	75	HIS	0	-0.050	-0.024	35.044	-0.031	-0.031	0.000	0.000	0.000	0.000
72	D	76	PHE	0	-0.003	0.016	33.143	-0.008	-0.008	0.000	0.000	0.000	0.000
73	D	77	GLY	0	-0.008	-0.002	38.594	0.047	0.047	0.000	0.000	0.000	0.000
74	D	78	VAL	0	0.015	-0.004	41.978	0.035	0.035	0.000	0.000	0.000	0.000
75	D	79	THR	0	0.057	0.028	40.957	0.115	0.115	0.000	0.000	0.000	0.000
76	D	80	HIS	0	-0.004	0.020	36.835	-0.153	-0.153	0.000	0.000	0.000	0.000
77	D	81	SER	0	-0.006	-0.013	37.275	0.145	0.145	0.000	0.000	0.000	0.000
78	D	82	TYR	0	0.019	0.011	26.701	-0.097	-0.097	0.000	0.000	0.000	0.000
79	D	83	ILE	0	0.010	0.000	31.521	0.136	0.136	0.000	0.000	0.000	0.000
80	D	84	GLU	-1	-0.841	-0.910	25.125	-12.458	-12.458	0.000	0.000	0.000	0.000
81	D	85	PHE	0	0.025	0.008	26.985	0.157	0.157	0.000	0.000	0.000	0.000
82	D	86	SER	0	-0.001	-0.018	23.548	-0.603	-0.603	0.000	0.000	0.000	0.000
83	D	87	ASN	0	0.009	-0.009	21.301	0.194	0.194	0.000	0.000	0.000	0.000
84	D	88	SER	0	-0.017	-0.003	19.487	-0.684	-0.684	0.000	0.000	0.000	0.000
85	D	89	ASN	0	0.027	-0.007	15.651	-2.145	-2.145	0.000	0.000	0.000	0.000
86	D	90	THR	0	-0.012	0.011	16.734	0.624	0.624	0.000	0.000	0.000	0.000
87	D	91	GLY	0	0.019	0.024	14.937	0.518	0.518	0.000	0.000	0.000	0.000
88	D	92	ALA	0	0.054	0.013	12.007	0.192	0.192	0.000	0.000	0.000	0.000
89	D	93	PRO	0	0.041	0.013	13.215	1.354	1.354	0.000	0.000	0.000	0.000
90	D	94	GLU	-1	-0.981	-0.982	12.215	-23.279	-23.279	0.000	0.000	0.000	0.000
91	D	95	ASN	0	-0.038	-0.023	14.443	1.353	1.353	0.000	0.000	0.000	0.000
92	D	96	ILE	0	-0.042	-0.004	18.031	0.879	0.879	0.000	0.000	0.000	0.000
93	D	97	PRO	0	0.048	0.016	20.488	-0.126	-0.126	0.000	0.000	0.000	0.000
94	D	98	ASP	-1	-0.848	-0.943	23.661	-13.067	-13.067	0.000	0.000	0.000	0.000
95	D	100	SER	0	0.051	0.020	24.502	0.183	0.183	0.000	0.000	0.000	0.000
96	D	101	LYS	1	0.822	0.921	19.725	15.108	15.108	0.000	0.000	0.000	0.000
97	D	102	HIS	0	-0.080	-0.043	24.449	0.060	0.060	0.000	0.000	0.000	0.000
98	D	103	ILE	0	-0.013	-0.011	25.974	0.306	0.306	0.000	0.000	0.000	0.000
99	D	104	LEU	0	-0.021	-0.007	29.283	0.130	0.130	0.000	0.000	0.000	0.000
100	D	105	ILE	0	0.006	0.000	29.652	0.099	0.099	0.000	0.000	0.000	0.000
101	D	106	SER	0	-0.026	-0.014	34.033	0.210	0.210	0.000	0.000	0.000	0.000
102	D	107	VAL	0	-0.020	-0.023	36.446	-0.009	-0.009	0.000	0.000	0.000	0.000
103	D	108	TYR	0	0.022	0.009	39.080	0.197	0.197	0.000	0.000	0.000	0.000
104	D	109	CYS	0	0.001	0.000	42.376	-0.054	-0.054	0.000	0.000	0.000	0.000
105	D	110	ASP	-1	-0.830	-0.907	44.842	-7.086	-7.086	0.000	0.000	0.000	0.000
106	D	111	GLN	0	-0.109	-0.081	46.480	-0.011	-0.011	0.000	0.000	0.000	0.000
107	D	112	GLU	-1	-0.876	-0.923	48.190	-6.034	-6.034	0.000	0.000	0.000	0.000
108	D	113	ALA	0	-0.026	-0.015	49.710	-0.081	-0.081	0.000	0.000	0.000	0.000
109	D	114	SER	0	-0.030	-0.007	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	115	GLY	0	0.010	-0.012	49.680	0.131	0.131	0.000	0.000	0.000	0.000
111	D	116	LEU	0	-0.108	-0.051	48.225	0.047	0.047	0.000	0.000	0.000	0.000
112	D	117	ASP	-1	-0.891	-0.927	47.890	-6.624	-6.624	0.000	0.000	0.000	0.000
113	D	118	PHE	0	-0.048	-0.042	42.678	-0.183	-0.183	0.000	0.000	0.000	0.000
114	D	119	HIS	0	0.053	0.034	38.576	0.167	0.167	0.000	0.000	0.000	0.000
115	D	120	THR	0	-0.027	-0.022	37.013	-0.144	-0.144	0.000	0.000	0.000	0.000
116	D	121	LEU	0	0.011	0.015	33.782	0.070	0.070	0.000	0.000	0.000	0.000
117	D	122	LYS	1	0.874	0.915	29.807	10.338	10.338	0.000	0.000	0.000	0.000
118	D	123	TYR	0	-0.023	-0.021	28.995	-0.017	-0.017	0.000	0.000	0.000	0.000
119	D	124	VAL	0	-0.029	-0.011	23.557	-0.242	-0.242	0.000	0.000	0.000	0.000
120	D	125	GLU	-1	-0.791	-0.879	25.427	-11.351	-11.351	0.000	0.000	0.000	0.000
121	D	126	SER	0	-0.019	-0.003	20.259	-0.538	-0.538	0.000	0.000	0.000	0.000
122	D	127	ASN	0	0.030	-0.007	18.299	0.947	0.947	0.000	0.000	0.000	0.000
123	D	128	TYR	0	-0.016	0.004	12.535	0.103	0.103	0.000	0.000	0.000	0.000
124	D	129	LEU	0	0.013	0.011	19.338	0.310	0.310	0.000	0.000	0.000	0.000
125	D	130	HIS	1	0.879	0.943	22.619	12.620	12.620	0.000	0.000	0.000	0.000
126	D	131	ILE	0	0.024	0.021	24.872	0.190	0.190	0.000	0.000	0.000	0.000
127	D	132	THR	0	-0.015	-0.007	28.385	0.202	0.202	0.000	0.000	0.000	0.000
128	D	133	VAL	0	-0.005	-0.004	31.870	0.015	0.015	0.000	0.000	0.000	0.000
129	D	134	LYS	1	0.936	0.988	34.447	7.776	7.776	0.000	0.000	0.000	0.000
130	D	135	TYR	0	-0.001	-0.006	37.606	-0.076	-0.076	0.000	0.000	0.000	0.000
131	D	136	ASP	-1	-0.720	-0.836	40.218	-6.773	-6.773	0.000	0.000	0.000	0.000
132	D	137	THR	0	-0.001	-0.006	42.359	-0.019	-0.019	0.000	0.000	0.000	0.000
133	D	138	SER	0	-0.031	-0.039	44.395	0.104	0.104	0.000	0.000	0.000	0.000
134	D	140	ILE	0	-0.021	-0.015	39.509	-0.112	-0.112	0.000	0.000	0.000	0.000
135	D	141	ASN	0	-0.088	-0.038	42.049	0.151	0.151	0.000	0.000	0.000	0.000
136	D	142	HIS	0	0.002	-0.018	34.209	-0.054	-0.054	0.000	0.000	0.000	0.000
137	D	143	LEU	0	0.041	0.026	33.284	-0.034	-0.034	0.000	0.000	0.000	0.000
138	D	144	GLY	0	0.001	0.023	31.867	-0.064	-0.064	0.000	0.000	0.000	0.000
139	D	145	VAL	0	-0.006	-0.016	27.094	0.010	0.010	0.000	0.000	0.000	0.000
140	D	146	ASN	0	-0.053	-0.025	22.925	-0.584	-0.584	0.000	0.000	0.000	0.000
141	D	147	TYR	0	0.026	-0.007	19.708	-0.048	-0.048	0.000	0.000	0.000	0.000
142	D	148	SER	0	0.002	0.008	17.582	-0.618	-0.618	0.000	0.000	0.000	0.000
143	D	149	PHE	0	0.029	-0.007	16.088	0.428	0.428	0.000	0.000	0.000	0.000
144	D	150	MET	0	0.028	0.037	11.632	-0.605	-0.605	0.000	0.000	0.000	0.000
145	D	151	ASN	0	0.050	0.040	6.941	0.788	0.788	0.000	0.000	0.000	0.000
146	D	152	GLU	-1	-0.749	-0.855	9.964	-21.359	-21.359	0.000	0.000	0.000	0.000
147	D	154	GLU	-1	-0.858	-0.946	6.322	-31.143	-31.143	0.000	0.000	0.000	0.000
148	D	155	ARG	1	0.861	0.912	7.795	24.024	24.024	0.000	0.000	0.000	0.000
149	D	156	LYS	1	0.770	0.863	5.517	38.344	38.344	0.000	0.000	0.000	0.000
150	D	157	LEU	0	-0.036	-0.025	3.188	0.309	0.794	0.027	-0.093	-0.419	0.000
151	D	158	THR	0	-0.055	-0.039	7.856	1.908	1.908	0.000	0.000	0.000	0.000
152	D	159	SER	0	0.013	0.011	11.348	1.662	1.662	0.000	0.000	0.000	0.000
153	D	160	ILE	0	-0.031	-0.014	13.279	1.154	1.154	0.000	0.000	0.000	0.000
154	D	161	TYR	0	-0.047	-0.012	12.523	0.675	0.675	0.000	0.000	0.000	0.000
155	D	162	GLU	-1	-0.936	-0.955	16.969	-13.604	-13.604	0.000	0.000	0.000	0.000
156	D	163	THR	0	0.016	-0.008	18.615	0.363	0.363	0.000	0.000	0.000	0.000
157	D	164	ASP	-1	-0.877	-0.920	21.213	-11.798	-11.798	0.000	0.000	0.000	0.000
158	D	165	THR	0	0.040	0.012	23.560	0.188	0.188	0.000	0.000	0.000	0.000
159	D	166	LEU	0	-0.004	0.014	27.101	0.494	0.494	0.000	0.000	0.000	0.000
160	D	167	THR	0	-0.017	-0.009	29.156	-0.034	-0.034	0.000	0.000	0.000	0.000
161	D	169	GLY	0	0.065	0.017	33.655	0.145	0.145	0.000	0.000	0.000	0.000
162	D	170	ALA	0	-0.038	0.000	32.426	0.207	0.207	0.000	0.000	0.000	0.000
163	D	171	LYS	1	0.884	0.918	31.754	9.277	9.277	0.000	0.000	0.000	0.000
164	D	172	ASP	-1	-0.763	-0.853	28.193	-10.054	-10.054	0.000	0.000	0.000	0.000
165	D	173	ILE	0	0.069	0.025	23.073	0.254	0.254	0.000	0.000	0.000	0.000
166	D	174	GLN	0	0.052	0.025	23.251	0.348	0.348	0.000	0.000	0.000	0.000
167	D	175	THR	0	-0.120	-0.090	27.037	0.243	0.243	0.000	0.000	0.000	0.000
168	D	176	ARG	1	0.777	0.855	25.595	11.610	11.610	0.000	0.000	0.000	0.000
169	D	177	ASP	-1	-0.825	-0.926	24.837	-11.723	-11.723	0.000	0.000	0.000	0.000
170	D	178	LYS	1	0.898	0.971	28.209	9.482	9.482	0.000	0.000	0.000	0.000
171	D	179	TYR	0	-0.036	-0.028	30.373	0.161	0.161	0.000	0.000	0.000	0.000
172	D	180	LEU	0	-0.017	0.032	27.753	0.314	0.314	0.000	0.000	0.000	0.000
173	D	181	LYS	1	0.872	0.934	31.781	9.181	9.181	0.000	0.000	0.000	0.000
174	D	182	THR	0	0.014	-0.005	30.638	-0.107	-0.107	0.000	0.000	0.000	0.000
175	D	184	THR	0	0.034	0.015	34.627	-0.115	-0.115	0.000	0.000	0.000	0.000
176	D	185	ASN	0	0.034	0.018	37.215	0.151	0.151	0.000	0.000	0.000	0.000
177	D	186	THR	0	0.026	0.011	38.911	0.207	0.207	0.000	0.000	0.000	0.000
178	D	187	LYS	1	0.968	0.981	42.432	6.566	6.566	0.000	0.000	0.000	0.000
179	D	188	PHE	0	0.051	0.012	42.019	-0.016	-0.016	0.000	0.000	0.000	0.000
180	D	189	ASP	-1	-0.855	-0.906	46.035	-6.584	-6.584	0.000	0.000	0.000	0.000
181	D	190	ARG	1	0.752	0.869	45.003	7.121	7.121	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:5:ARG)