FMO DATABASE

FMODB ID: 769KK

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	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	-1596978.521123
FMO2-HF: Nuclear repulsion	1526353.629193
FMO2-HF: Total energy	-70624.891929
FMO2-MP2: Total energy	-70826.621698

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.
-15.748	-12.241	-0.01	-1.576	-1.92	-0.001

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 : 0.963 / q_NPA : 0.976

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	0.008	0.029	3.818	-2.144	0.252	-0.035	-1.287	-1.074	-0.001
4	I	9	ILE	0	0.019	0.024	6.937	1.346	1.346	0.000	0.000	0.000	0.000
5	I	10	PRO	0	0.030	0.000	10.384	0.074	0.074	0.000	0.000	0.000	0.000
6	I	11	GLY	0	-0.109	-0.066	12.800	1.252	1.252	0.000	0.000	0.000	0.000
7	I	12	GLU	-1	-0.905	-0.947	8.390	-25.658	-25.658	0.000	0.000	0.000	0.000
8	I	13	ARG	1	0.888	0.927	12.124	16.348	16.348	0.000	0.000	0.000	0.000
9	I	14	LEU	0	-0.051	-0.026	7.141	-0.970	-0.970	0.000	0.000	0.000	0.000
10	I	15	CYS	0	-0.008	0.010	11.395	0.781	0.781	0.000	0.000	0.000	0.000
11	I	16	ASN	0	-0.044	-0.087	14.176	-0.233	-0.233	0.000	0.000	0.000	0.000
12	I	17	LEU	0	-0.060	-0.021	17.486	-0.201	-0.201	0.000	0.000	0.000	0.000
13	I	18	GLU	-1	-0.879	-0.929	19.752	-12.934	-12.934	0.000	0.000	0.000	0.000
14	I	19	GLU	-1	-0.858	-0.958	14.108	-20.882	-20.882	0.000	0.000	0.000	0.000
15	I	20	GLY	0	0.063	0.045	16.519	-0.049	-0.049	0.000	0.000	0.000	0.000
16	I	21	SER	0	-0.048	-0.027	17.571	0.346	0.346	0.000	0.000	0.000	0.000
17	I	22	PRO	0	0.017	-0.005	14.587	-0.529	-0.529	0.000	0.000	0.000	0.000
18	I	23	GLY	0	0.033	0.008	15.681	0.879	0.879	0.000	0.000	0.000	0.000
19	I	24	SER	0	-0.030	-0.059	12.108	0.880	0.880	0.000	0.000	0.000	0.000
20	I	25	GLY	0	0.008	-0.019	12.548	-0.509	-0.509	0.000	0.000	0.000	0.000
21	I	26	THR	0	-0.030	0.023	13.325	-0.498	-0.498	0.000	0.000	0.000	0.000
22	I	27	TYR	0	0.028	0.010	16.027	1.046	1.046	0.000	0.000	0.000	0.000
23	I	28	THR	0	0.014	0.013	17.145	-0.465	-0.465	0.000	0.000	0.000	0.000
24	I	29	ARG	1	0.926	0.957	19.698	12.237	12.237	0.000	0.000	0.000	0.000
25	I	30	HIS	0	0.004	-0.015	21.966	-0.341	-0.341	0.000	0.000	0.000	0.000
26	I	31	GLY	0	0.082	0.053	22.043	0.105	0.105	0.000	0.000	0.000	0.000
27	I	32	TYR	0	0.036	0.033	17.100	-0.122	-0.122	0.000	0.000	0.000	0.000
28	I	33	ILE	0	-0.038	-0.003	12.578	0.328	0.328	0.000	0.000	0.000	0.000
29	I	34	PHE	0	-0.019	0.007	14.042	-0.717	-0.717	0.000	0.000	0.000	0.000
30	I	35	SER	0	0.030	0.012	10.914	-0.295	-0.295	0.000	0.000	0.000	0.000
31	I	36	SER	0	-0.023	-0.009	13.043	-0.023	-0.023	0.000	0.000	0.000	0.000
32	I	37	LEU	0	-0.030	-0.018	13.159	0.137	0.137	0.000	0.000	0.000	0.000
33	I	38	ALA	0	0.043	0.006	11.552	-0.417	-0.417	0.000	0.000	0.000	0.000
34	I	39	GLY	0	0.046	0.037	9.774	1.168	1.168	0.000	0.000	0.000	0.000
35	I	40	CYS	0	-0.055	-0.021	3.652	-2.457	-2.123	0.004	-0.146	-0.192	0.000
36	I	41	LEU	0	0.047	0.036	3.485	2.742	3.265	0.022	-0.116	-0.428	0.000
37	I	42	MET	0	-0.015	-0.016	4.310	-4.495	-4.241	-0.001	-0.027	-0.226	0.000
38	I	43	LYS	1	0.969	0.988	6.866	31.134	31.134	0.000	0.000	0.000	0.000
39	I	44	SER	0	-0.002	-0.010	9.063	-0.056	-0.056	0.000	0.000	0.000	0.000
40	I	45	SER	0	-0.015	0.009	12.425	-0.561	-0.561	0.000	0.000	0.000	0.000
41	I	46	GLU	-1	-0.873	-0.928	14.730	-14.446	-14.446	0.000	0.000	0.000	0.000
42	I	47	ASN	0	-0.047	-0.028	18.383	-0.366	-0.366	0.000	0.000	0.000	0.000
43	I	48	GLY	0	-0.012	-0.036	20.844	0.687	0.687	0.000	0.000	0.000	0.000
44	I	49	ALA	0	-0.070	-0.018	20.204	0.284	0.284	0.000	0.000	0.000	0.000
45	I	50	LEU	0	0.024	0.027	17.974	-0.083	-0.083	0.000	0.000	0.000	0.000
46	I	51	PRO	0	-0.045	-0.016	12.949	-0.005	-0.005	0.000	0.000	0.000	0.000
47	I	52	VAL	0	0.026	0.040	14.346	0.413	0.413	0.000	0.000	0.000	0.000
48	I	53	VAL	0	-0.018	-0.017	9.956	-1.778	-1.778	0.000	0.000	0.000	0.000
49	I	54	SER	0	-0.029	-0.005	10.376	1.893	1.893	0.000	0.000	0.000	0.000
50	I	55	VAL	0	0.030	0.028	8.758	-2.087	-2.087	0.000	0.000	0.000	0.000
51	I	56	VAL	0	-0.037	-0.017	5.997	1.259	1.259	0.000	0.000	0.000	0.000
52	I	57	ARG	1	0.897	0.947	9.083	15.350	15.350	0.000	0.000	0.000	0.000
53	I	58	GLU	-1	-0.859	-0.936	11.099	-18.637	-18.637	0.000	0.000	0.000	0.000
54	I	59	THR	0	-0.097	-0.026	12.662	0.934	0.934	0.000	0.000	0.000	0.000
55	I	60	GLU	-1	-0.852	-0.931	13.036	-17.739	-17.739	0.000	0.000	0.000	0.000
56	I	61	SER	0	-0.078	-0.022	15.645	0.687	0.687	0.000	0.000	0.000	0.000
57	I	62	GLN	0	0.036	0.004	18.884	0.432	0.432	0.000	0.000	0.000	0.000
58	I	63	LEU	0	-0.052	-0.052	21.155	0.280	0.280	0.000	0.000	0.000	0.000
59	I	64	LEU	0	0.057	0.018	22.067	-0.130	-0.130	0.000	0.000	0.000	0.000
60	I	65	PRO	0	-0.095	-0.027	26.218	0.067	0.067	0.000	0.000	0.000	0.000
61	I	66	ASP	-1	-0.831	-0.932	29.860	-9.128	-9.128	0.000	0.000	0.000	0.000
62	I	67	VAL	0	0.025	-0.005	31.524	0.241	0.241	0.000	0.000	0.000	0.000
63	I	68	GLY	0	-0.001	0.023	34.909	0.169	0.169	0.000	0.000	0.000	0.000
64	I	69	ALA	0	0.018	0.008	33.026	-0.059	-0.059	0.000	0.000	0.000	0.000
65	I	70	ILE	0	0.036	-0.010	34.579	0.228	0.228	0.000	0.000	0.000	0.000
66	I	71	VAL	0	-0.063	-0.038	33.483	-0.297	-0.297	0.000	0.000	0.000	0.000
67	I	72	THR	0	0.018	0.017	33.624	0.247	0.247	0.000	0.000	0.000	0.000
68	I	73	CYS	0	0.000	-0.038	35.136	-0.177	-0.177	0.000	0.000	0.000	0.000
69	I	74	LYN	0	-0.034	0.026	37.646	0.183	0.183	0.000	0.000	0.000	0.000
70	I	75	VAL	0	0.048	0.025	40.040	-0.096	-0.096	0.000	0.000	0.000	0.000
71	I	76	SER	0	-0.030	-0.010	41.616	-0.124	-0.124	0.000	0.000	0.000	0.000
72	I	77	SER	0	-0.009	-0.001	43.882	0.132	0.132	0.000	0.000	0.000	0.000
73	I	78	ILE	0	0.028	0.002	47.246	-0.054	-0.054	0.000	0.000	0.000	0.000
74	I	79	ASN	0	-0.001	0.022	50.077	0.193	0.193	0.000	0.000	0.000	0.000
75	I	80	SER	0	0.003	-0.008	52.626	-0.063	-0.063	0.000	0.000	0.000	0.000
76	I	81	ARG	1	0.933	0.960	54.179	5.348	5.348	0.000	0.000	0.000	0.000
77	I	82	PHE	0	0.023	0.004	49.379	-0.036	-0.036	0.000	0.000	0.000	0.000
78	I	83	ALA	0	0.051	0.031	46.967	0.049	0.049	0.000	0.000	0.000	0.000
79	I	84	LYS	1	0.929	0.964	42.015	6.860	6.860	0.000	0.000	0.000	0.000
80	I	85	VAL	0	-0.010	-0.002	40.163	0.060	0.060	0.000	0.000	0.000	0.000
81	I	86	HIS	0	0.021	0.022	36.536	-0.218	-0.218	0.000	0.000	0.000	0.000
82	I	87	ILE	0	-0.003	0.020	33.171	0.082	0.082	0.000	0.000	0.000	0.000
83	I	88	LEU	0	-0.036	-0.014	31.441	-0.084	-0.084	0.000	0.000	0.000	0.000
84	I	89	TYR	0	-0.003	0.012	28.029	-0.204	-0.204	0.000	0.000	0.000	0.000
85	I	90	VAL	0	0.002	0.012	29.687	0.243	0.243	0.000	0.000	0.000	0.000
86	I	91	GLY	0	0.036	0.009	30.051	-0.208	-0.208	0.000	0.000	0.000	0.000
87	I	92	SER	0	-0.037	-0.040	28.650	0.086	0.086	0.000	0.000	0.000	0.000
88	I	93	MET	0	0.042	0.029	22.169	-0.201	-0.201	0.000	0.000	0.000	0.000
89	I	94	PRO	0	-0.090	-0.034	24.116	-0.309	-0.309	0.000	0.000	0.000	0.000
90	I	95	LEU	0	0.140	0.073	22.040	0.321	0.321	0.000	0.000	0.000	0.000
91	I	96	LYS	1	0.845	0.924	24.324	10.627	10.627	0.000	0.000	0.000	0.000
92	I	97	ASN	0	0.100	0.041	26.374	0.541	0.541	0.000	0.000	0.000	0.000
93	I	98	SER	0	-0.035	-0.013	27.028	0.276	0.276	0.000	0.000	0.000	0.000
94	I	99	PHE	0	0.021	0.018	29.066	0.163	0.163	0.000	0.000	0.000	0.000
95	I	100	ARG	1	0.918	0.957	31.274	8.369	8.369	0.000	0.000	0.000	0.000
96	I	101	GLY	0	0.004	0.001	33.037	0.032	0.032	0.000	0.000	0.000	0.000
97	I	102	THR	0	-0.069	-0.040	35.634	0.267	0.267	0.000	0.000	0.000	0.000
98	I	103	ILE	0	-0.037	-0.014	36.542	-0.089	-0.089	0.000	0.000	0.000	0.000
99	I	104	ARG	1	0.834	0.933	39.791	7.295	7.295	0.000	0.000	0.000	0.000
100	I	105	LYS	1	0.936	1.005	43.385	6.680	6.680	0.000	0.000	0.000	0.000
101	I	106	GLU	-1	-0.853	-0.941	45.659	-6.310	-6.310	0.000	0.000	0.000	0.000
102	I	107	ASP	-1	-0.801	-0.916	49.411	-5.589	-5.589	0.000	0.000	0.000	0.000
103	I	108	VAL	0	0.015	0.013	51.931	-0.020	-0.020	0.000	0.000	0.000	0.000
104	I	109	ARG	1	0.919	0.963	47.186	6.245	6.245	0.000	0.000	0.000	0.000
105	I	110	ALA	0	-0.072	-0.028	47.797	-0.144	-0.144	0.000	0.000	0.000	0.000
106	I	111	THR	0	-0.063	-0.039	49.443	0.005	0.005	0.000	0.000	0.000	0.000
107	I	112	GLU	-1	-0.787	-0.913	50.206	-5.979	-5.979	0.000	0.000	0.000	0.000
108	I	113	LYS	1	0.863	0.944	52.572	5.612	5.612	0.000	0.000	0.000	0.000
109	I	114	ASP	-1	-0.840	-0.916	55.685	-5.492	-5.492	0.000	0.000	0.000	0.000
110	I	115	LYS	1	0.868	0.913	55.989	5.429	5.429	0.000	0.000	0.000	0.000
111	I	116	VAL	0	0.006	0.014	56.152	0.086	0.086	0.000	0.000	0.000	0.000
112	I	117	GLU	-1	-0.794	-0.885	55.405	-5.245	-5.245	0.000	0.000	0.000	0.000
113	I	118	ILE	0	0.041	0.030	50.192	-0.038	-0.038	0.000	0.000	0.000	0.000
114	I	119	TYR	0	-0.018	-0.019	52.445	-0.086	-0.086	0.000	0.000	0.000	0.000
115	I	120	LYS	1	0.785	0.886	54.598	5.095	5.095	0.000	0.000	0.000	0.000
116	I	121	SER	0	0.058	0.021	50.576	0.002	0.002	0.000	0.000	0.000	0.000
117	I	122	PHE	0	0.026	0.018	46.962	-0.062	-0.062	0.000	0.000	0.000	0.000
118	I	123	ARG	1	0.874	0.942	49.011	5.644	5.644	0.000	0.000	0.000	0.000
119	I	124	PRO	0	0.002	-0.011	47.233	-0.092	-0.092	0.000	0.000	0.000	0.000
120	I	125	GLY	0	0.033	0.011	45.096	-0.138	-0.138	0.000	0.000	0.000	0.000
121	I	126	ASP	-1	-0.811	-0.927	44.235	-6.416	-6.416	0.000	0.000	0.000	0.000
122	I	127	ILE	0	0.021	0.001	38.649	-0.106	-0.106	0.000	0.000	0.000	0.000
123	I	128	VAL	0	-0.057	-0.017	41.163	0.105	0.105	0.000	0.000	0.000	0.000
124	I	129	LEU	0	0.049	0.031	39.471	-0.249	-0.249	0.000	0.000	0.000	0.000
125	I	130	ALA	0	0.045	-0.008	39.249	0.218	0.218	0.000	0.000	0.000	0.000
126	I	131	LYS	1	0.840	0.914	38.280	6.997	6.997	0.000	0.000	0.000	0.000
127	I	132	VAL	0	-0.054	-0.024	35.377	0.197	0.197	0.000	0.000	0.000	0.000
128	I	133	ILE	0	-0.050	-0.017	38.707	0.071	0.071	0.000	0.000	0.000	0.000
129	I	134	SER	0	0.023	0.004	39.393	-0.178	-0.178	0.000	0.000	0.000	0.000
130	I	135	LEU	0	0.019	0.016	35.073	0.121	0.121	0.000	0.000	0.000	0.000
131	I	136	GLY	0	0.066	0.036	39.184	-0.030	-0.030	0.000	0.000	0.000	0.000
132	I	137	ASP	-1	-0.866	-0.935	35.546	-8.101	-8.101	0.000	0.000	0.000	0.000
133	I	138	ALA	0	-0.060	-0.044	38.678	-0.015	-0.015	0.000	0.000	0.000	0.000
134	I	139	GLN	0	-0.023	-0.022	41.447	0.024	0.024	0.000	0.000	0.000	0.000
135	I	140	SER	0	-0.008	0.017	37.203	0.048	0.048	0.000	0.000	0.000	0.000
136	I	141	ASN	0	-0.013	-0.047	38.358	-0.056	-0.056	0.000	0.000	0.000	0.000
137	I	142	TYR	0	0.008	0.009	33.039	-0.112	-0.112	0.000	0.000	0.000	0.000
138	I	143	LEU	0	0.049	0.041	39.284	0.122	0.122	0.000	0.000	0.000	0.000
139	I	144	LEU	0	0.077	0.045	38.002	-0.148	-0.148	0.000	0.000	0.000	0.000
140	I	145	THR	0	-0.038	-0.046	41.820	0.245	0.245	0.000	0.000	0.000	0.000
141	I	146	THR	0	-0.018	-0.006	43.404	-0.156	-0.156	0.000	0.000	0.000	0.000
142	I	147	ALA	0	-0.068	-0.019	45.843	0.112	0.112	0.000	0.000	0.000	0.000
143	I	148	GLU	-1	-0.741	-0.880	43.200	-7.031	-7.031	0.000	0.000	0.000	0.000
144	I	149	ASN	0	-0.043	-0.020	47.054	0.115	0.115	0.000	0.000	0.000	0.000
145	I	150	GLU	-1	-0.917	-0.945	41.592	-7.170	-7.170	0.000	0.000	0.000	0.000
146	I	151	LEU	0	-0.101	-0.012	40.957	-0.076	-0.076	0.000	0.000	0.000	0.000
147	I	152	GLY	0	-0.016	0.001	44.367	0.141	0.141	0.000	0.000	0.000	0.000
148	I	153	VAL	0	-0.032	-0.036	44.120	-0.173	-0.173	0.000	0.000	0.000	0.000
149	I	154	VAL	0	-0.002	-0.010	41.170	0.069	0.069	0.000	0.000	0.000	0.000
150	I	155	VAL	0	0.025	0.012	42.190	-0.152	-0.152	0.000	0.000	0.000	0.000
151	I	156	ALA	0	-0.046	-0.003	44.934	0.123	0.123	0.000	0.000	0.000	0.000
152	I	157	HIS	0	0.006	0.009	44.747	-0.123	-0.123	0.000	0.000	0.000	0.000
153	I	158	SER	0	-0.002	-0.022	49.767	0.096	0.096	0.000	0.000	0.000	0.000
154	I	159	GLU	-1	-0.879	-0.923	53.100	-5.230	-5.230	0.000	0.000	0.000	0.000
155	I	160	SER	0	-0.023	-0.029	55.791	0.009	0.009	0.000	0.000	0.000	0.000
156	I	161	GLY	0	0.039	0.028	51.494	-0.030	-0.030	0.000	0.000	0.000	0.000
157	I	162	ILE	0	-0.105	-0.054	50.552	-0.098	-0.098	0.000	0.000	0.000	0.000
158	I	163	GLN	0	0.048	0.027	46.539	-0.095	-0.095	0.000	0.000	0.000	0.000
159	I	164	MET	0	-0.054	-0.042	49.355	0.166	0.166	0.000	0.000	0.000	0.000
160	I	165	VAL	0	0.032	0.022	49.356	-0.142	-0.142	0.000	0.000	0.000	0.000
161	I	166	PRO	0	0.030	0.005	49.459	0.102	0.102	0.000	0.000	0.000	0.000
162	I	167	ILE	0	-0.030	-0.007	52.396	0.000	0.000	0.000	0.000	0.000	0.000
163	I	168	SER	0	0.022	0.007	54.986	0.063	0.063	0.000	0.000	0.000	0.000
164	I	169	TRP	0	0.013	-0.001	53.362	-0.092	-0.092	0.000	0.000	0.000	0.000
165	I	170	CYS	0	-0.055	-0.024	53.095	-0.092	-0.092	0.000	0.000	0.000	0.000
166	I	171	GLU	-1	-0.906	-0.961	54.213	-5.165	-5.165	0.000	0.000	0.000	0.000
167	I	172	MET	0	0.015	0.018	48.191	-0.080	-0.080	0.000	0.000	0.000	0.000
168	I	173	GLN	0	-0.001	-0.023	53.296	0.127	0.127	0.000	0.000	0.000	0.000
169	I	174	CYS	0	-0.097	0.013	53.778	-0.104	-0.104	0.000	0.000	0.000	0.000
170	I	175	PRO	0	-0.005	-0.011	53.810	0.095	0.095	0.000	0.000	0.000	0.000
171	I	176	LYS	1	0.938	0.968	55.980	5.559	5.559	0.000	0.000	0.000	0.000
172	I	177	THR	0	0.025	0.017	57.649	0.106	0.106	0.000	0.000	0.000	0.000
173	I	178	HIS	0	0.024	0.007	59.040	-0.043	-0.043	0.000	0.000	0.000	0.000
174	I	179	THR	0	0.018	-0.002	57.081	0.033	0.033	0.000	0.000	0.000	0.000
175	I	180	LYS	1	0.996	1.021	57.968	4.802	4.802	0.000	0.000	0.000	0.000
176	I	181	GLU	-1	-0.817	-0.910	53.362	-5.712	-5.712	0.000	0.000	0.000	0.000
177	I	182	PHE	0	0.006	-0.014	55.969	-0.004	-0.004	0.000	0.000	0.000	0.000
178	I	183	ARG	1	0.787	0.871	48.046	6.077	6.077	0.000	0.000	0.000	0.000
179	I	184	LYS	1	0.816	0.906	49.117	6.163	6.163	0.000	0.000	0.000	0.000
180	I	185	VAL	0	-0.035	0.012	47.289	-0.205	-0.205	0.000	0.000	0.000	0.000

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