FMO DATABASE

FMODB ID: N14LQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2040620.989398
FMO2-HF: Nuclear repulsion	1967853.392657
FMO2-HF: Total energy	-72767.596741
FMO2-MP2: Total energy	-72984.851313

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.
-172.985	-170.566	36.158	-18.881	-19.695	-0.2

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 : 0.820 / q_NPA : 0.900

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	0.017	0.001	2.479	-10.416	-6.646	3.649	-2.423	-4.996	-0.010
4	A	13	PHE	0	0.036	0.004	5.181	5.162	5.194	-0.001	-0.002	-0.028	0.000
5	A	14	ALA	0	0.022	0.019	8.487	-0.797	-0.797	0.000	0.000	0.000	0.000
6	A	15	THR	0	0.027	0.003	11.308	2.718	2.718	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.042	0.038	12.881	-1.452	-1.452	0.000	0.000	0.000	0.000
8	A	17	ASN	0	-0.015	-0.020	15.204	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.057	0.017	12.757	-0.899	-0.899	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.014	-0.010	13.039	-1.766	-1.766	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.876	0.949	13.625	17.863	17.863	0.000	0.000	0.000	0.000
12	A	21	ILE	0	0.004	0.009	8.013	0.038	0.038	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.919	0.968	10.364	21.631	21.631	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.814	-0.881	12.519	-16.911	-16.911	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.024	0.004	10.301	0.463	0.463	0.000	0.000	0.000	0.000
16	A	25	ASN	0	0.067	0.018	6.467	0.445	0.445	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.017	0.004	9.926	0.766	0.766	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.070	-0.037	13.363	1.110	1.110	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.017	-0.003	8.355	0.837	0.837	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.846	0.957	10.130	16.631	16.631	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.830	-0.916	11.472	-16.781	-16.781	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.048	-0.019	8.653	0.897	0.897	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.903	0.939	8.387	17.733	17.733	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.923	-0.950	6.660	-22.578	-22.578	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.041	-0.023	3.621	-2.103	-1.768	0.002	-0.062	-0.275	0.000
26	A	35	GLU	-1	-0.909	-0.937	2.439	-39.673	-38.385	0.567	-0.578	-1.277	-0.002
27	A	36	ILE	0	-0.015	-0.020	2.536	-11.041	-8.061	2.038	-2.370	-2.647	-0.028
28	A	37	GLU	-1	-0.808	-0.890	1.716	-153.099	-159.280	29.905	-13.423	-10.302	-0.160
29	A	38	GLN	0	-0.047	-0.031	4.624	3.397	3.452	-0.001	-0.004	-0.050	0.000
30	A	39	ILE	0	0.020	0.006	6.027	-4.420	-4.420	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.908	0.951	8.061	29.751	29.751	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.017	0.012	10.191	0.866	0.866	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.009	-0.002	13.084	0.008	0.008	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.019	-0.018	15.341	-0.676	-0.676	0.000	0.000	0.000	0.000
35	A	44	PRO	0	0.010	0.010	18.386	0.307	0.307	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.857	-0.917	20.749	-14.751	-14.751	0.000	0.000	0.000	0.000
37	A	46	ILE	0	-0.040	-0.025	22.728	0.469	0.469	0.000	0.000	0.000	0.000
38	A	47	GLN	0	0.006	-0.002	25.738	0.121	0.121	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.038	0.023	28.425	0.110	0.110	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.052	-0.064	27.313	-0.176	-0.176	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.020	-0.005	23.066	-0.239	-0.239	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.768	-0.873	22.253	-12.263	-12.263	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.799	-0.853	22.091	-11.276	-11.276	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.003	0.014	20.811	-0.437	-0.437	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.002	-0.002	18.052	-0.699	-0.699	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.826	-0.901	17.800	-14.214	-14.214	0.000	0.000	0.000	0.000
47	A	56	PHE	0	-0.038	-0.020	19.011	-0.479	-0.479	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.028	0.004	17.898	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.013	-0.013	14.366	-0.986	-0.986	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.877	0.913	14.544	12.922	12.922	0.000	0.000	0.000	0.000
51	A	60	TRP	0	0.001	0.012	16.671	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.027	0.000	11.370	-0.441	-0.441	0.000	0.000	0.000	0.000
53	A	62	TYR	0	-0.029	-0.005	10.132	-0.669	-0.669	0.000	0.000	0.000	0.000
54	A	63	ASN	0	-0.003	-0.004	13.073	-0.130	-0.130	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.048	-0.023	13.325	0.302	0.302	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.098	-0.061	6.634	-1.039	-1.039	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.897	0.956	10.647	18.431	18.431	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.943	0.977	4.997	42.828	42.828	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.019	0.010	4.797	0.753	0.893	-0.001	-0.019	-0.120	0.000
60	A	69	VAL	0	-0.047	-0.012	6.363	-4.770	-4.770	0.000	0.000	0.000	0.000
61	A	70	ILE	0	-0.005	-0.006	8.427	2.644	2.644	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.016	0.009	10.671	-1.130	-1.130	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.796	-0.864	13.586	-16.360	-16.360	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.812	-0.895	16.301	-13.707	-13.707	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.034	-0.028	20.019	0.197	0.197	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.004	0.008	22.650	0.091	0.091	0.000	0.000	0.000	0.000
67	A	76	PHE	0	-0.006	-0.004	26.405	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.043	-0.010	27.363	0.085	0.085	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.083	0.037	32.432	0.086	0.086	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.802	-0.895	36.086	-8.046	-8.046	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.008	0.017	38.254	0.103	0.103	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.028	-0.024	38.289	0.171	0.171	0.000	0.000	0.000	0.000
73	A	82	ASN	0	-0.027	-0.015	38.587	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	83	GLY	0	-0.023	-0.008	34.665	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.020	0.024	33.387	-0.369	-0.369	0.000	0.000	0.000	0.000
76	A	85	PRO	0	-0.004	-0.014	31.571	0.119	0.119	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.065	0.019	30.030	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.009	0.002	26.506	-0.197	-0.197	0.000	0.000	0.000	0.000
79	A	88	TYR	0	0.011	0.013	27.029	-0.432	-0.432	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.024	-0.011	27.293	0.279	0.279	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.842	0.919	21.921	13.967	13.967	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.077	0.039	28.131	0.213	0.213	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.021	0.019	30.893	0.254	0.254	0.000	0.000	0.000	0.000
84	A	93	GLN	0	-0.062	-0.036	30.464	0.378	0.378	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.953	-0.985	28.712	-10.852	-10.852	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.088	-0.032	33.206	0.295	0.295	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.011	-0.019	36.332	0.272	0.272	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.034	0.036	34.966	0.171	0.171	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.019	-0.036	33.851	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.864	-0.931	36.901	-7.620	-7.620	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.011	0.012	39.459	0.214	0.214	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.051	-0.028	35.639	0.110	0.110	0.000	0.000	0.000	0.000
93	A	102	LEU	0	0.000	0.005	39.137	0.128	0.128	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.822	0.900	41.849	6.761	6.761	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.049	-0.036	40.057	0.151	0.151	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.046	-0.029	39.934	0.103	0.103	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.801	-0.875	43.625	-6.442	-6.442	0.000	0.000	0.000	0.000
98	A	107	GLY	0	-0.008	-0.001	46.968	0.071	0.071	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.817	0.925	43.953	7.121	7.121	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.867	-0.933	46.395	-6.369	-6.369	0.000	0.000	0.000	0.000
101	A	110	ASN	0	-0.079	-0.037	40.738	-0.142	-0.142	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.918	0.950	41.179	7.245	7.245	0.000	0.000	0.000	0.000
103	A	112	ASN	0	-0.021	0.002	37.521	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.004	-0.012	34.169	0.004	0.004	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.053	-0.025	28.835	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.030	0.041	26.242	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.828	0.889	24.247	11.431	11.431	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.010	-0.019	18.526	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.045	-0.032	19.405	0.248	0.248	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.012	0.008	12.889	-0.353	-0.353	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.011	-0.010	15.258	0.778	0.778	0.000	0.000	0.000	0.000
112	A	121	TYR	0	-0.074	-0.074	7.334	-1.968	-1.968	0.000	0.000	0.000	0.000
113	A	122	CYS	0	-0.012	-0.010	11.215	2.205	2.205	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.738	-0.823	8.991	-23.911	-23.911	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.824	-0.897	8.545	-23.499	-23.499	0.000	0.000	0.000	0.000
116	A	125	ASN	0	-0.102	-0.056	11.770	2.054	2.054	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.003	0.013	14.261	1.015	1.015	0.000	0.000	0.000	0.000
118	A	127	VAL	0	-0.017	-0.031	14.255	-0.932	-0.932	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.908	0.972	14.012	15.910	15.910	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.005	0.007	15.438	-0.707	-0.707	0.000	0.000	0.000	0.000
121	A	130	PHE	0	-0.001	0.003	12.927	0.419	0.419	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.882	0.917	17.557	11.838	11.838	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.045	0.025	20.624	0.023	0.023	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.080	-0.054	22.031	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.048	0.045	25.619	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.912	0.936	28.107	8.791	8.791	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.055	0.017	31.760	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.858	0.942	34.454	8.022	8.022	0.000	0.000	0.000	0.000
129	A	138	VAL	0	-0.027	-0.023	36.376	-0.191	-0.191	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.018	-0.010	38.325	0.143	0.143	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.899	-0.966	40.366	-6.941	-6.941	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.877	-0.950	42.203	-7.253	-7.253	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.020	0.014	37.780	-0.219	-0.219	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.833	0.915	38.196	7.950	7.950	0.000	0.000	0.000	0.000
135	A	144	SER	0	0.000	-0.031	34.833	-0.357	-0.357	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.843	0.897	34.919	8.532	8.532	0.000	0.000	0.000	0.000
137	A	146	GLY	0	-0.015	0.005	33.508	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	147	TYR	0	-0.023	-0.019	29.552	-0.247	-0.247	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.012	0.004	28.298	-0.329	-0.329	0.000	0.000	0.000	0.000
140	A	149	PHE	0	-0.098	-0.039	22.330	-0.196	-0.196	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.051	0.009	28.139	0.085	0.085	0.000	0.000	0.000	0.000
142	A	151	TYR	0	0.041	-0.001	29.419	0.259	0.259	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.822	-0.905	27.911	-10.993	-10.993	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.048	-0.030	31.123	0.213	0.213	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.023	0.019	34.387	0.247	0.247	0.000	0.000	0.000	0.000
146	A	155	PHE	0	-0.029	0.005	30.210	0.116	0.116	0.000	0.000	0.000	0.000
147	A	156	ILE	0	0.009	0.011	33.723	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	157	PRO	0	-0.070	-0.017	30.731	0.025	0.025	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.944	-1.007	30.549	-9.542	-9.542	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.930	-0.957	34.077	-7.608	-7.608	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.828	-0.878	33.624	-8.480	-8.480	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.864	-0.938	36.469	-7.190	-7.190	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.688	0.830	34.021	9.018	9.018	0.000	0.000	0.000	0.000
154	A	163	THR	0	0.048	0.008	34.812	-0.202	-0.202	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.054	0.005	27.400	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.044	-0.005	30.729	-0.256	-0.256	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.811	-0.879	32.433	-8.082	-8.082	0.000	0.000	0.000	0.000
158	A	167	MET	0	-0.055	-0.010	30.488	0.100	0.100	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.008	-0.025	28.792	-0.362	-0.362	0.000	0.000	0.000	0.000
160	A	169	THR	0	0.002	-0.014	22.421	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.858	-0.947	24.681	-12.075	-12.075	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.772	-0.816	25.889	-9.512	-9.512	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.864	0.946	25.961	11.251	11.251	0.000	0.000	0.000	0.000
164	A	173	SER	0	-0.099	-0.061	22.226	-0.327	-0.327	0.000	0.000	0.000	0.000
165	A	174	GLN	0	-0.016	-0.033	21.786	-0.739	-0.739	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.068	0.038	23.948	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.004	0.025	22.311	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.059	0.028	22.721	-0.177	-0.177	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.805	0.857	16.505	16.128	16.128	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.856	0.933	18.013	13.115	13.115	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.889	0.931	18.334	12.267	12.267	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.020	0.015	17.911	0.006	0.006	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.023	-0.005	11.693	-0.695	-0.695	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.809	-0.882	14.229	-15.665	-15.665	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.875	-0.911	16.260	-12.794	-12.794	0.000	0.000	0.000	0.000
176	A	185	PHE	0	-0.016	-0.013	8.160	-0.125	-0.125	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.886	0.931	11.424	15.543	15.543	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.857	0.931	12.511	12.916	12.916	0.000	0.000	0.000	0.000
179	A	188	PHE	0	0.015	-0.001	9.988	0.171	0.171	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.059	-0.039	6.763	-0.314	-0.314	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.010	-0.011	10.101	-0.174	-0.174	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.948	-0.960	12.419	-13.383	-13.383	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.803	0.907	6.615	22.817	22.817	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.024	0.000	12.110	0.253	0.253	0.000	0.000	0.000	0.000

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