FMO DATABASE

FMODB ID: 2NYMR

Calculation Name: 2NN6-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: I

ChEMBL ID:

UniProt ID: Q9Y3B2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1591860.245359
FMO2-HF: Nuclear repulsion	1521232.748024
FMO2-HF: Total energy	-70627.497334
FMO2-MP2: Total energy	-70828.853441

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(I:6:ARG)

Summations of interaction energy for fragment #1(I:6: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.
-15.125	-11.329	0.194	-1.558	-2.432	-0.003

Interaction energy analysis for fragmet #1(I:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.993 / q_NPA : 0.989

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	I	8	CYS	0	-0.007	0.014	3.877	-1.852	-0.294	-0.017	-0.781	-0.760	0.000
4	I	9	ILE	0	0.014	0.008	6.810	1.435	1.435	0.000	0.000	0.000	0.000
5	I	10	PRO	0	-0.013	-0.017	10.509	0.000	0.000	0.000	0.000	0.000	0.000
6	I	11	GLY	0	-0.010	-0.010	13.145	1.197	1.197	0.000	0.000	0.000	0.000
7	I	12	GLU	-1	-0.897	-0.928	8.201	-26.220	-26.220	0.000	0.000	0.000	0.000
8	I	13	ARG	1	0.869	0.931	11.688	16.913	16.913	0.000	0.000	0.000	0.000
9	I	14	LEU	0	-0.052	-0.019	7.186	-1.097	-1.097	0.000	0.000	0.000	0.000
10	I	15	CYS	0	0.005	0.017	11.266	0.450	0.450	0.000	0.000	0.000	0.000
11	I	16	ASN	0	-0.048	-0.079	14.094	-0.252	-0.252	0.000	0.000	0.000	0.000
12	I	17	LEU	0	0.004	0.007	17.469	-0.314	-0.314	0.000	0.000	0.000	0.000
13	I	18	GLU	-1	-0.883	-0.926	19.951	-13.396	-13.396	0.000	0.000	0.000	0.000
14	I	19	GLU	-1	-0.914	-0.943	13.731	-20.952	-20.952	0.000	0.000	0.000	0.000
15	I	20	GLY	0	0.086	0.033	16.830	-0.049	-0.049	0.000	0.000	0.000	0.000
16	I	21	SER	0	-0.019	-0.002	17.388	0.310	0.310	0.000	0.000	0.000	0.000
17	I	22	PRO	0	0.002	-0.005	14.183	-0.810	-0.810	0.000	0.000	0.000	0.000
18	I	23	GLY	0	0.041	0.014	14.446	0.987	0.987	0.000	0.000	0.000	0.000
19	I	24	SER	0	-0.062	-0.048	12.236	1.115	1.115	0.000	0.000	0.000	0.000
20	I	25	GLY	0	0.015	-0.003	12.616	-1.038	-1.038	0.000	0.000	0.000	0.000
21	I	26	THR	0	0.027	0.029	13.484	-0.488	-0.488	0.000	0.000	0.000	0.000
22	I	27	TYR	0	0.054	0.040	15.468	1.221	1.221	0.000	0.000	0.000	0.000
23	I	28	THR	0	0.000	-0.007	16.477	-0.576	-0.576	0.000	0.000	0.000	0.000
24	I	29	ARG	1	0.887	0.947	19.099	12.560	12.560	0.000	0.000	0.000	0.000
25	I	30	HIS	0	0.005	-0.008	21.347	-0.482	-0.482	0.000	0.000	0.000	0.000
26	I	31	GLY	0	0.084	0.061	21.864	0.090	0.090	0.000	0.000	0.000	0.000
27	I	32	TYR	0	0.023	0.006	16.969	-0.221	-0.221	0.000	0.000	0.000	0.000
28	I	33	ILE	0	0.002	0.001	12.727	0.483	0.483	0.000	0.000	0.000	0.000
29	I	34	PHE	0	-0.041	-0.040	13.612	-0.700	-0.700	0.000	0.000	0.000	0.000
30	I	35	SER	0	0.028	0.020	10.628	-0.460	-0.460	0.000	0.000	0.000	0.000
31	I	36	SER	0	-0.065	-0.050	12.544	0.553	0.553	0.000	0.000	0.000	0.000
32	I	37	LEU	0	-0.001	0.004	12.667	0.560	0.560	0.000	0.000	0.000	0.000
33	I	38	ALA	0	0.010	0.004	11.193	-0.565	-0.565	0.000	0.000	0.000	0.000
34	I	39	GLY	0	0.032	0.024	9.369	1.057	1.057	0.000	0.000	0.000	0.000
35	I	40	CYS	0	-0.056	-0.030	3.377	-2.488	-2.057	0.016	-0.171	-0.277	0.000
36	I	41	LEU	0	0.013	0.016	2.868	2.741	3.747	0.182	-0.329	-0.858	-0.001
37	I	42	MET	0	-0.042	-0.020	3.652	-6.037	-5.236	0.013	-0.277	-0.537	-0.002
38	I	43	LYS	1	0.957	0.978	6.335	30.627	30.627	0.000	0.000	0.000	0.000
39	I	44	SER	0	-0.002	0.003	8.884	-0.323	-0.323	0.000	0.000	0.000	0.000
40	I	45	SER	0	-0.001	-0.015	12.102	-0.862	-0.862	0.000	0.000	0.000	0.000
41	I	46	GLU	-1	-0.901	-0.936	14.738	-14.421	-14.421	0.000	0.000	0.000	0.000
42	I	47	ASN	0	-0.053	-0.034	18.414	-0.305	-0.305	0.000	0.000	0.000	0.000
43	I	48	GLY	0	0.003	-0.017	20.911	0.713	0.713	0.000	0.000	0.000	0.000
44	I	49	ALA	0	-0.066	-0.025	20.094	0.123	0.123	0.000	0.000	0.000	0.000
45	I	50	LEU	0	0.034	0.040	17.928	-0.184	-0.184	0.000	0.000	0.000	0.000
46	I	51	PRO	0	-0.027	-0.004	12.741	-0.143	-0.143	0.000	0.000	0.000	0.000
47	I	52	VAL	0	0.009	0.016	13.602	0.719	0.719	0.000	0.000	0.000	0.000
48	I	53	VAL	0	-0.004	-0.011	9.589	-1.885	-1.885	0.000	0.000	0.000	0.000
49	I	54	SER	0	-0.014	-0.023	9.405	2.044	2.044	0.000	0.000	0.000	0.000
50	I	55	VAL	0	0.009	0.011	8.223	-2.467	-2.467	0.000	0.000	0.000	0.000
51	I	56	VAL	0	-0.022	-0.016	5.642	1.794	1.794	0.000	0.000	0.000	0.000
52	I	57	ARG	1	0.902	0.954	8.659	15.801	15.801	0.000	0.000	0.000	0.000
53	I	58	GLU	-1	-0.806	-0.912	11.029	-18.012	-18.012	0.000	0.000	0.000	0.000
54	I	59	THR	0	-0.077	-0.027	12.157	0.991	0.991	0.000	0.000	0.000	0.000
55	I	60	GLU	-1	-0.892	-0.949	13.235	-17.308	-17.308	0.000	0.000	0.000	0.000
56	I	61	SER	0	-0.058	-0.024	15.590	0.663	0.663	0.000	0.000	0.000	0.000
57	I	62	GLN	0	-0.013	0.000	17.389	0.798	0.798	0.000	0.000	0.000	0.000
58	I	63	LEU	0	-0.043	-0.049	20.962	0.374	0.374	0.000	0.000	0.000	0.000
59	I	64	LEU	0	0.068	0.040	21.803	0.055	0.055	0.000	0.000	0.000	0.000
60	I	65	PRO	0	-0.108	-0.055	25.949	0.095	0.095	0.000	0.000	0.000	0.000
61	I	66	ASP	-1	-0.785	-0.905	29.665	-8.959	-8.959	0.000	0.000	0.000	0.000
62	I	67	VAL	0	-0.010	-0.012	31.273	0.200	0.200	0.000	0.000	0.000	0.000
63	I	68	GLY	0	-0.013	0.002	34.668	0.266	0.266	0.000	0.000	0.000	0.000
64	I	69	ALA	0	-0.002	0.016	32.485	0.078	0.078	0.000	0.000	0.000	0.000
65	I	70	ILE	0	0.014	0.001	34.401	0.217	0.217	0.000	0.000	0.000	0.000
66	I	71	VAL	0	-0.074	-0.044	33.427	-0.319	-0.319	0.000	0.000	0.000	0.000
67	I	72	THR	0	-0.004	0.004	33.253	0.256	0.256	0.000	0.000	0.000	0.000
68	I	73	CYS	0	-0.022	-0.033	35.025	-0.171	-0.171	0.000	0.000	0.000	0.000
69	I	74	LYN	0	-0.037	-0.013	37.593	0.124	0.124	0.000	0.000	0.000	0.000
70	I	75	VAL	0	0.026	0.021	39.630	-0.042	-0.042	0.000	0.000	0.000	0.000
71	I	76	SER	0	-0.031	-0.012	41.329	-0.074	-0.074	0.000	0.000	0.000	0.000
72	I	77	SER	0	-0.020	-0.016	43.655	0.121	0.121	0.000	0.000	0.000	0.000
73	I	78	ILE	0	0.012	0.008	47.009	-0.063	-0.063	0.000	0.000	0.000	0.000
74	I	79	ASN	0	0.027	0.034	49.941	0.200	0.200	0.000	0.000	0.000	0.000
75	I	80	SER	0	0.003	-0.053	52.438	-0.092	-0.092	0.000	0.000	0.000	0.000
76	I	81	ARG	1	0.887	0.944	53.814	5.378	5.378	0.000	0.000	0.000	0.000
77	I	82	PHE	0	0.015	0.005	49.091	-0.034	-0.034	0.000	0.000	0.000	0.000
78	I	83	ALA	0	0.003	0.019	46.776	0.049	0.049	0.000	0.000	0.000	0.000
79	I	84	LYS	1	0.946	0.976	41.292	7.021	7.021	0.000	0.000	0.000	0.000
80	I	85	VAL	0	0.000	-0.005	39.824	0.084	0.084	0.000	0.000	0.000	0.000
81	I	86	HIS	0	0.004	0.006	35.982	-0.167	-0.167	0.000	0.000	0.000	0.000
82	I	87	ILE	0	0.006	0.002	32.835	0.112	0.112	0.000	0.000	0.000	0.000
83	I	88	LEU	0	-0.021	0.002	30.716	-0.109	-0.109	0.000	0.000	0.000	0.000
84	I	89	TYR	0	0.026	0.021	27.459	-0.155	-0.155	0.000	0.000	0.000	0.000
85	I	90	VAL	0	0.033	0.007	29.472	0.306	0.306	0.000	0.000	0.000	0.000
86	I	91	GLY	0	0.041	0.028	29.412	-0.320	-0.320	0.000	0.000	0.000	0.000
87	I	92	SER	0	-0.024	-0.031	28.314	0.079	0.079	0.000	0.000	0.000	0.000
88	I	93	MET	0	0.027	0.028	22.101	-0.184	-0.184	0.000	0.000	0.000	0.000
89	I	94	PRO	0	-0.026	-0.005	23.869	-0.346	-0.346	0.000	0.000	0.000	0.000
90	I	95	LEU	0	0.085	0.042	21.685	0.457	0.457	0.000	0.000	0.000	0.000
91	I	96	LYS	1	0.905	0.957	24.256	10.519	10.519	0.000	0.000	0.000	0.000
92	I	97	ASN	0	0.028	-0.006	26.379	0.597	0.597	0.000	0.000	0.000	0.000
93	I	98	SER	0	-0.022	-0.003	26.264	0.309	0.309	0.000	0.000	0.000	0.000
94	I	99	PHE	0	0.036	0.020	28.537	0.145	0.145	0.000	0.000	0.000	0.000
95	I	100	ARG	1	0.924	0.956	31.380	8.413	8.413	0.000	0.000	0.000	0.000
96	I	101	GLY	0	0.015	0.015	33.255	0.076	0.076	0.000	0.000	0.000	0.000
97	I	102	THR	0	-0.065	-0.043	35.114	0.309	0.309	0.000	0.000	0.000	0.000
98	I	103	ILE	0	0.002	0.010	36.164	-0.030	-0.030	0.000	0.000	0.000	0.000
99	I	104	ARG	1	0.814	0.908	39.461	7.347	7.347	0.000	0.000	0.000	0.000
100	I	105	LYS	1	0.890	0.959	42.963	6.643	6.643	0.000	0.000	0.000	0.000
101	I	106	GLU	-1	-0.841	-0.932	45.689	-6.329	-6.329	0.000	0.000	0.000	0.000
102	I	107	ASP	-1	-0.801	-0.914	49.449	-5.604	-5.604	0.000	0.000	0.000	0.000
103	I	108	VAL	0	0.008	0.010	51.459	-0.009	-0.009	0.000	0.000	0.000	0.000
104	I	109	ARG	1	0.886	0.947	46.677	6.267	6.267	0.000	0.000	0.000	0.000
105	I	110	ALA	0	-0.007	0.007	47.369	-0.156	-0.156	0.000	0.000	0.000	0.000
106	I	111	THR	0	0.027	0.023	48.989	-0.129	-0.129	0.000	0.000	0.000	0.000
107	I	112	GLU	-1	-0.813	-0.924	50.006	-6.047	-6.047	0.000	0.000	0.000	0.000
108	I	113	LYS	1	0.850	0.938	52.229	5.643	5.643	0.000	0.000	0.000	0.000
109	I	114	ASP	-1	-0.808	-0.896	55.341	-5.520	-5.520	0.000	0.000	0.000	0.000
110	I	115	LYS	1	0.822	0.885	55.607	5.449	5.449	0.000	0.000	0.000	0.000
111	I	116	VAL	0	0.018	0.025	55.668	0.080	0.080	0.000	0.000	0.000	0.000
112	I	117	GLU	-1	-0.777	-0.855	55.190	-5.293	-5.293	0.000	0.000	0.000	0.000
113	I	118	ILE	0	0.052	0.028	50.077	-0.043	-0.043	0.000	0.000	0.000	0.000
114	I	119	TYR	0	0.017	0.007	52.091	-0.082	-0.082	0.000	0.000	0.000	0.000
115	I	120	LYS	1	0.812	0.902	54.306	5.142	5.142	0.000	0.000	0.000	0.000
116	I	121	SER	0	0.006	0.012	50.663	0.014	0.014	0.000	0.000	0.000	0.000
117	I	122	PHE	0	0.036	-0.011	47.036	-0.089	-0.089	0.000	0.000	0.000	0.000
118	I	123	ARG	1	0.825	0.908	48.071	5.737	5.737	0.000	0.000	0.000	0.000
119	I	124	PRO	0	-0.032	-0.018	46.525	-0.112	-0.112	0.000	0.000	0.000	0.000
120	I	125	GLY	0	0.021	0.001	45.113	-0.054	-0.054	0.000	0.000	0.000	0.000
121	I	126	ASP	-1	-0.763	-0.865	44.201	-6.464	-6.464	0.000	0.000	0.000	0.000
122	I	127	ILE	0	0.036	0.012	38.720	-0.127	-0.127	0.000	0.000	0.000	0.000
123	I	128	VAL	0	-0.025	-0.009	40.500	0.149	0.149	0.000	0.000	0.000	0.000
124	I	129	LEU	0	0.003	0.015	39.030	-0.259	-0.259	0.000	0.000	0.000	0.000
125	I	130	ALA	0	0.041	-0.004	38.935	0.224	0.224	0.000	0.000	0.000	0.000
126	I	131	LYS	1	0.830	0.894	38.254	7.077	7.077	0.000	0.000	0.000	0.000
127	I	132	VAL	0	-0.024	-0.007	34.967	0.237	0.237	0.000	0.000	0.000	0.000
128	I	133	ILE	0	-0.024	-0.011	38.315	0.101	0.101	0.000	0.000	0.000	0.000
129	I	134	SER	0	0.002	-0.022	39.549	-0.139	-0.139	0.000	0.000	0.000	0.000
130	I	135	LEU	0	0.000	0.030	34.532	0.165	0.165	0.000	0.000	0.000	0.000
131	I	136	GLY	0	0.038	0.015	38.739	0.032	0.032	0.000	0.000	0.000	0.000
132	I	137	ASP	-1	-0.868	-0.953	35.108	-8.133	-8.133	0.000	0.000	0.000	0.000
133	I	138	ALA	0	-0.011	0.004	38.422	-0.022	-0.022	0.000	0.000	0.000	0.000
134	I	139	GLN	0	-0.028	-0.010	41.203	0.104	0.104	0.000	0.000	0.000	0.000
135	I	140	SER	0	-0.027	-0.009	36.918	0.046	0.046	0.000	0.000	0.000	0.000
136	I	141	ASN	0	0.011	-0.017	38.358	-0.005	-0.005	0.000	0.000	0.000	0.000
137	I	142	TYR	0	0.026	0.031	32.548	-0.080	-0.080	0.000	0.000	0.000	0.000
138	I	143	LEU	0	0.044	0.023	38.628	0.118	0.118	0.000	0.000	0.000	0.000
139	I	144	LEU	0	0.036	0.014	37.949	-0.150	-0.150	0.000	0.000	0.000	0.000
140	I	145	THR	0	0.001	-0.005	41.821	0.275	0.275	0.000	0.000	0.000	0.000
141	I	146	THR	0	-0.033	-0.045	42.897	-0.174	-0.174	0.000	0.000	0.000	0.000
142	I	147	ALA	0	-0.071	-0.008	45.359	0.078	0.078	0.000	0.000	0.000	0.000
143	I	148	GLU	-1	-0.729	-0.869	43.173	-7.087	-7.087	0.000	0.000	0.000	0.000
144	I	149	ASN	0	-0.039	-0.022	47.095	0.108	0.108	0.000	0.000	0.000	0.000
145	I	150	GLU	-1	-0.940	-0.950	41.631	-7.165	-7.165	0.000	0.000	0.000	0.000
146	I	151	LEU	0	-0.062	-0.006	40.759	-0.135	-0.135	0.000	0.000	0.000	0.000
147	I	152	GLY	0	0.003	0.004	43.818	0.198	0.198	0.000	0.000	0.000	0.000
148	I	153	VAL	0	-0.061	-0.031	43.787	-0.191	-0.191	0.000	0.000	0.000	0.000
149	I	154	VAL	0	0.014	-0.004	41.010	0.090	0.090	0.000	0.000	0.000	0.000
150	I	155	VAL	0	-0.020	0.004	41.702	-0.099	-0.099	0.000	0.000	0.000	0.000
151	I	156	ALA	0	0.014	0.005	44.702	0.091	0.091	0.000	0.000	0.000	0.000
152	I	157	HIS	0	-0.043	-0.027	44.692	-0.121	-0.121	0.000	0.000	0.000	0.000
153	I	158	SER	0	0.053	0.014	49.752	0.090	0.090	0.000	0.000	0.000	0.000
154	I	159	GLU	-1	-0.838	-0.897	53.090	-5.272	-5.272	0.000	0.000	0.000	0.000
155	I	160	SER	0	-0.011	-0.012	55.347	0.030	0.030	0.000	0.000	0.000	0.000
156	I	161	GLY	0	-0.010	-0.001	50.919	-0.021	-0.021	0.000	0.000	0.000	0.000
157	I	162	ILE	0	-0.063	-0.027	49.908	-0.127	-0.127	0.000	0.000	0.000	0.000
158	I	163	GLN	0	0.026	0.014	46.065	-0.065	-0.065	0.000	0.000	0.000	0.000
159	I	164	MET	0	-0.059	-0.023	49.181	0.183	0.183	0.000	0.000	0.000	0.000
160	I	165	VAL	0	0.024	0.018	49.288	-0.142	-0.142	0.000	0.000	0.000	0.000
161	I	166	PRO	0	0.026	0.001	48.991	0.113	0.113	0.000	0.000	0.000	0.000
162	I	167	ILE	0	-0.026	-0.008	51.953	0.011	0.011	0.000	0.000	0.000	0.000
163	I	168	SER	0	-0.014	-0.006	54.801	0.059	0.059	0.000	0.000	0.000	0.000
164	I	169	TRP	0	-0.024	-0.028	53.267	-0.082	-0.082	0.000	0.000	0.000	0.000
165	I	170	CYS	0	-0.040	-0.015	52.827	-0.099	-0.099	0.000	0.000	0.000	0.000
166	I	171	GLU	-1	-0.872	-0.929	54.337	-5.187	-5.187	0.000	0.000	0.000	0.000
167	I	172	MET	0	-0.007	0.001	48.245	-0.056	-0.056	0.000	0.000	0.000	0.000
168	I	173	GLN	0	0.050	0.012	53.533	0.136	0.136	0.000	0.000	0.000	0.000
169	I	174	CYS	0	-0.088	-0.014	53.884	-0.098	-0.098	0.000	0.000	0.000	0.000
170	I	175	PRO	0	0.003	-0.009	53.870	0.098	0.098	0.000	0.000	0.000	0.000
171	I	176	LYS	1	0.923	0.976	56.077	5.550	5.550	0.000	0.000	0.000	0.000
172	I	177	THR	0	0.022	0.003	57.587	0.127	0.127	0.000	0.000	0.000	0.000
173	I	178	HIS	0	0.005	-0.009	58.982	-0.052	-0.052	0.000	0.000	0.000	0.000
174	I	179	THR	0	0.006	-0.022	56.731	0.027	0.027	0.000	0.000	0.000	0.000
175	I	180	LYS	1	0.940	0.988	57.668	4.892	4.892	0.000	0.000	0.000	0.000
176	I	181	GLU	-1	-0.806	-0.880	52.863	-5.747	-5.747	0.000	0.000	0.000	0.000
177	I	182	PHE	0	-0.018	-0.009	55.437	-0.052	-0.052	0.000	0.000	0.000	0.000
178	I	183	ARG	1	0.746	0.837	48.108	6.081	6.081	0.000	0.000	0.000	0.000
179	I	184	LYS	1	0.844	0.928	48.308	6.284	6.284	0.000	0.000	0.000	0.000
180	I	185	VAL	0	-0.018	-0.005	46.764	-0.216	-0.216	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:6:ARG)