FMO DATABASE

FMODB ID: 82LQY

Calculation Name: 1B78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B78

Chain ID: A

ChEMBL ID:

UniProt ID: Q57679

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2039809.414281
FMO2-HF: Nuclear repulsion	1967043.519586
FMO2-HF: Total energy	-72765.894695
FMO2-MP2: Total energy	-72983.212391

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-126.156	-113.546	7.771	-8.414	-11.967	-0.092

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.949

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	12	TYR	0	0.028	0.004	2.616	-10.777	-6.674	1.620	-1.697	-4.025	-0.011
4	A	13	PHE	0	0.045	0.006	5.334	4.494	4.528	-0.001	-0.002	-0.031	0.000
5	A	14	ALA	0	0.023	0.019	8.823	-0.682	-0.682	0.000	0.000	0.000	0.000
6	A	15	THR	0	0.023	0.006	11.395	2.537	2.537	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.041	0.027	13.318	-1.264	-1.264	0.000	0.000	0.000	0.000
8	A	17	ASN	0	-0.029	-0.023	15.586	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.061	0.014	12.961	-0.795	-0.795	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.026	-0.003	13.208	-1.722	-1.722	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.838	0.937	13.833	16.974	16.974	0.000	0.000	0.000	0.000
12	A	21	ILE	0	0.014	0.022	8.250	0.126	0.126	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.920	0.962	10.397	20.597	20.597	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.839	-0.897	12.603	-16.040	-16.040	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.008	0.002	10.221	0.373	0.373	0.000	0.000	0.000	0.000
16	A	25	ASN	0	0.071	0.016	6.908	0.054	0.054	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.031	-0.017	10.162	0.683	0.683	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.060	-0.032	13.502	0.951	0.951	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.042	0.012	8.164	0.749	0.749	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.908	1.002	10.191	16.594	16.594	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.888	-0.947	11.510	-17.386	-17.386	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.037	-0.016	8.931	0.874	0.874	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.955	0.961	8.621	17.156	17.156	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.948	-0.955	6.608	-23.729	-23.729	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.037	-0.019	4.275	-1.094	-0.813	0.000	-0.051	-0.231	0.000
26	A	35	GLU	-1	-0.922	-0.948	2.810	-41.182	-40.132	0.151	-0.413	-0.788	-0.001
27	A	36	ILE	0	-0.028	-0.017	2.523	-10.749	-7.509	1.728	-2.482	-2.486	-0.028
28	A	37	GLU	-1	-0.912	-0.979	2.254	-103.168	-99.300	4.274	-3.767	-4.375	-0.052
29	A	38	GLN	0	-0.035	-0.021	4.932	3.178	3.212	-0.001	-0.002	-0.031	0.000
30	A	39	ILE	0	0.032	0.023	6.762	-3.282	-3.282	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.898	0.940	8.536	27.415	27.415	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.017	0.013	10.867	0.744	0.744	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.042	-0.017	13.628	0.106	0.106	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.025	-0.001	15.460	-0.719	-0.719	0.000	0.000	0.000	0.000
35	A	44	PRO	0	0.007	0.007	18.520	0.282	0.282	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.937	-0.952	20.883	-14.177	-14.177	0.000	0.000	0.000	0.000
37	A	46	ILE	0	-0.043	-0.027	22.801	0.446	0.446	0.000	0.000	0.000	0.000
38	A	47	GLN	0	-0.011	-0.014	25.792	0.161	0.161	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.039	0.023	28.591	0.115	0.115	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.036	-0.034	27.250	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.017	-0.007	23.242	-0.195	-0.195	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.795	-0.872	22.302	-11.779	-11.779	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.825	-0.888	22.091	-10.849	-10.849	0.000	0.000	0.000	0.000
44	A	53	VAL	0	0.015	0.022	21.108	-0.395	-0.395	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.003	-0.003	18.113	-0.660	-0.660	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.859	-0.939	17.948	-13.487	-13.487	0.000	0.000	0.000	0.000
47	A	56	PHE	0	-0.036	-0.014	19.008	-0.466	-0.466	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.023	-0.002	17.948	-0.351	-0.351	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.015	-0.013	14.370	-0.927	-0.927	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.921	0.950	14.401	12.440	12.440	0.000	0.000	0.000	0.000
51	A	60	TRP	0	-0.013	0.010	16.488	-0.181	-0.181	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.024	-0.001	11.157	-0.445	-0.445	0.000	0.000	0.000	0.000
53	A	62	TYR	0	-0.017	0.020	10.066	-0.639	-0.639	0.000	0.000	0.000	0.000
54	A	63	ASN	0	0.009	-0.001	12.887	-0.211	-0.211	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.065	-0.025	13.510	0.253	0.253	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.086	-0.057	6.650	-0.892	-0.892	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.895	0.955	10.537	17.851	17.851	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.921	0.964	4.859	43.449	43.449	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.026	0.015	4.830	0.954	0.954	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.040	-0.011	6.243	-4.510	-4.510	0.000	0.000	0.000	0.000
61	A	70	ILE	0	-0.017	-0.005	8.572	2.382	2.382	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.020	0.008	10.957	-1.110	-1.110	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.800	-0.871	13.885	-15.415	-15.415	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.848	-0.913	16.721	-13.164	-13.164	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.052	-0.061	20.448	0.155	0.155	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.011	0.004	22.973	0.093	0.093	0.000	0.000	0.000	0.000
67	A	76	PHE	0	-0.017	-0.007	26.729	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.037	-0.013	27.488	0.070	0.070	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.074	0.034	32.523	0.068	0.068	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.862	-0.907	36.166	-7.674	-7.674	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.008	0.007	38.300	0.102	0.102	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.039	-0.027	38.261	0.155	0.155	0.000	0.000	0.000	0.000
73	A	82	ASN	0	-0.032	-0.015	38.856	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	83	GLY	0	-0.025	-0.010	34.707	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.014	0.021	33.614	-0.350	-0.350	0.000	0.000	0.000	0.000
76	A	85	PRO	0	-0.004	-0.014	31.946	0.110	0.110	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.064	0.018	30.338	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	87	THR	0	0.006	0.023	26.521	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	88	TYR	0	0.030	0.020	27.373	-0.373	-0.373	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.019	-0.015	27.703	0.263	0.263	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.998	1.000	21.492	13.653	13.653	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.063	0.036	28.533	0.173	0.173	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.025	0.014	31.215	0.233	0.233	0.000	0.000	0.000	0.000
84	A	93	GLN	0	-0.058	-0.033	30.623	0.285	0.285	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.953	-0.986	29.295	-10.435	-10.435	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.085	-0.021	33.586	0.285	0.285	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.010	-0.016	36.724	0.257	0.257	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.031	0.032	35.330	0.158	0.158	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.007	-0.034	34.101	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.873	-0.938	37.177	-7.398	-7.398	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.018	0.016	39.811	0.202	0.202	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.055	-0.026	36.021	0.100	0.100	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.001	-0.003	39.442	0.120	0.120	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.917	0.982	42.097	6.593	6.593	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.045	-0.033	40.094	0.148	0.148	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.049	-0.036	39.635	0.092	0.092	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.862	-0.937	43.880	-6.406	-6.406	0.000	0.000	0.000	0.000
98	A	107	GLY	0	-0.030	-0.009	47.211	0.073	0.073	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.862	0.935	44.512	6.858	6.858	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.878	-0.940	46.431	-6.261	-6.261	0.000	0.000	0.000	0.000
101	A	110	ASN	0	-0.090	-0.058	41.050	-0.142	-0.142	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.910	0.943	41.181	7.095	7.095	0.000	0.000	0.000	0.000
103	A	112	ASN	0	0.035	0.030	37.571	-0.211	-0.211	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.000	-0.009	34.150	0.004	0.004	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.068	-0.031	28.803	0.082	0.082	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.045	0.047	26.237	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.836	0.892	24.212	11.009	11.009	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.003	-0.017	18.513	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.038	-0.027	19.423	0.253	0.253	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.013	0.012	13.038	-0.297	-0.297	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.004	-0.015	15.317	0.711	0.711	0.000	0.000	0.000	0.000
112	A	121	TYR	0	-0.064	-0.059	7.719	-1.763	-1.763	0.000	0.000	0.000	0.000
113	A	122	CYS	0	-0.019	-0.014	11.213	1.972	1.972	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.733	-0.831	8.994	-21.976	-21.976	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.845	-0.935	8.479	-22.608	-22.608	0.000	0.000	0.000	0.000
116	A	125	ASN	0	-0.078	-0.036	12.376	1.695	1.695	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.006	0.011	14.178	1.004	1.004	0.000	0.000	0.000	0.000
118	A	127	VAL	0	-0.016	-0.026	14.209	-0.801	-0.801	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.888	0.960	13.926	15.405	15.405	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.003	0.007	15.794	-0.626	-0.626	0.000	0.000	0.000	0.000
121	A	130	PHE	0	0.002	0.007	13.684	0.342	0.342	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.881	0.906	17.855	11.488	11.488	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.053	0.032	20.697	0.029	0.029	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.100	-0.061	22.098	0.006	0.006	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.039	0.040	25.679	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.958	0.956	28.162	8.824	8.824	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.066	0.025	31.815	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.950	0.992	34.502	7.771	7.771	0.000	0.000	0.000	0.000
129	A	138	VAL	0	-0.020	-0.018	36.730	-0.183	-0.183	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.042	-0.036	38.370	0.146	0.146	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.899	-0.969	40.425	-6.776	-6.776	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.910	-0.953	42.275	-6.934	-6.934	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.037	0.024	37.996	-0.225	-0.225	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.831	0.945	38.142	7.972	7.972	0.000	0.000	0.000	0.000
135	A	144	SER	0	-0.005	-0.027	35.229	-0.338	-0.338	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.941	0.970	34.911	8.519	8.519	0.000	0.000	0.000	0.000
137	A	146	GLY	0	-0.022	-0.001	33.486	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	147	TYR	0	-0.022	-0.015	29.581	-0.225	-0.225	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.011	-0.007	28.320	-0.312	-0.312	0.000	0.000	0.000	0.000
140	A	149	PHE	0	-0.099	-0.039	22.573	-0.217	-0.217	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.044	0.010	28.294	0.076	0.076	0.000	0.000	0.000	0.000
142	A	151	TYR	0	0.032	-0.009	29.723	0.248	0.248	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.816	-0.902	27.800	-10.684	-10.684	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.033	-0.027	31.210	0.195	0.195	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.018	0.019	34.496	0.236	0.236	0.000	0.000	0.000	0.000
146	A	155	PHE	0	-0.028	0.005	30.280	0.123	0.123	0.000	0.000	0.000	0.000
147	A	156	ILE	0	0.005	0.004	33.747	-0.161	-0.161	0.000	0.000	0.000	0.000
148	A	157	PRO	0	-0.058	-0.014	30.786	0.034	0.034	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.934	-1.003	30.260	-9.412	-9.412	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.944	-0.963	34.131	-7.437	-7.437	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.828	-0.883	33.464	-8.457	-8.457	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.888	-0.943	36.511	-6.967	-6.967	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.733	0.849	33.905	8.811	8.811	0.000	0.000	0.000	0.000
154	A	163	THR	0	0.023	-0.025	34.879	-0.161	-0.161	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.047	0.009	27.463	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.045	-0.015	30.729	-0.241	-0.241	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.869	-0.935	32.401	-7.995	-7.995	0.000	0.000	0.000	0.000
158	A	167	MET	0	-0.065	-0.016	30.440	0.109	0.109	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.020	-0.003	28.994	-0.381	-0.381	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.002	-0.015	22.549	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.858	-0.948	24.842	-11.979	-11.979	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.835	-0.880	26.069	-9.416	-9.416	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.874	0.952	26.073	11.059	11.059	0.000	0.000	0.000	0.000
164	A	173	SER	0	-0.109	-0.076	22.259	-0.279	-0.279	0.000	0.000	0.000	0.000
165	A	174	GLN	0	-0.015	-0.027	21.931	-0.613	-0.613	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.067	0.040	23.999	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.013	0.029	22.072	0.010	0.010	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.053	0.024	22.773	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.827	0.885	16.443	15.392	15.392	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.855	0.933	18.061	12.831	12.831	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.964	0.970	18.396	11.255	11.255	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.006	0.009	17.936	0.014	0.014	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.023	-0.009	11.366	-0.599	-0.599	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.819	-0.896	14.308	-15.018	-15.018	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.946	-0.955	16.712	-12.458	-12.458	0.000	0.000	0.000	0.000
176	A	185	PHE	0	-0.038	-0.025	8.587	-0.183	-0.183	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.922	0.953	12.017	15.455	15.455	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.884	0.954	13.076	12.314	12.314	0.000	0.000	0.000	0.000
179	A	188	PHE	0	0.002	-0.003	10.220	0.176	0.176	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.065	-0.045	7.806	-0.204	-0.204	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.003	-0.014	11.102	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.941	-0.954	13.421	-13.146	-13.146	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.779	0.902	6.673	21.186	21.186	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.032	-0.004	12.401	0.139	0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)