FMO DATABASE

FMODB ID: K3JQ3

Calculation Name: 3GKU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: B

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2023-06-19

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1904802.057327
FMO2-HF: Nuclear repulsion	1826869.84293
FMO2-HF: Total energy	-77932.214397
FMO2-MP2: Total energy	-78159.956478

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(B:2:ASP)

Summations of interaction energy for fragment #1(B:2:ASP)

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.
-29.892	-26.618	0.003	-1.659	-1.617	0.009

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.948

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	B	4	VAL	0	0.014	0.006	3.851	1.720	4.452	-0.016	-1.520	-1.196	0.008
4	B	5	THR	0	-0.024	-0.011	6.999	-1.155	-1.155	0.000	0.000	0.000	0.000
5	B	6	VAL	0	-0.007	0.002	9.916	-1.044	-1.044	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.002	-0.008	13.485	-0.154	-0.154	0.000	0.000	0.000	0.000
7	B	8	ALA	0	-0.022	-0.012	16.727	-0.408	-0.408	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.808	0.898	20.197	-11.752	-11.752	0.000	0.000	0.000	0.000
9	B	10	THR	0	-0.004	0.002	22.004	0.099	0.099	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.061	0.028	16.458	0.575	0.575	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.831	-0.933	17.735	14.912	14.912	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.808	-0.882	19.983	12.398	12.398	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.008	-0.019	16.720	0.190	0.190	0.000	0.000	0.000	0.000
14	B	15	VAL	0	0.061	0.024	15.288	0.908	0.908	0.000	0.000	0.000	0.000
15	B	16	THR	0	-0.074	-0.044	16.203	0.378	0.378	0.000	0.000	0.000	0.000
16	B	17	LYS	1	0.819	0.913	16.342	-16.474	-16.474	0.000	0.000	0.000	0.000
17	B	18	ALA	0	0.024	0.006	13.147	-0.379	-0.379	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.021	0.003	13.843	0.946	0.946	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.025	0.012	15.529	-0.160	-0.160	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.851	-0.912	14.800	17.530	17.530	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.033	-0.015	9.232	0.585	0.585	0.000	0.000	0.000	0.000
22	B	23	GLN	0	-0.035	-0.035	13.168	-0.238	-0.238	0.000	0.000	0.000	0.000
23	B	24	THR	0	-0.081	-0.007	12.009	-0.085	-0.085	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.051	0.017	14.679	-0.773	-0.773	0.000	0.000	0.000	0.000
25	B	26	SER	0	0.025	-0.013	15.264	0.748	0.748	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.893	-0.930	15.864	16.232	16.232	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.879	0.946	11.440	-20.866	-20.866	0.000	0.000	0.000	0.000
28	B	29	LEU	0	-0.031	-0.019	10.700	2.136	2.136	0.000	0.000	0.000	0.000
29	B	30	THR	0	-0.021	-0.013	7.138	-0.621	-0.621	0.000	0.000	0.000	0.000
30	B	31	TYR	0	-0.022	-0.029	9.210	1.134	1.134	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.913	-0.946	7.208	28.849	28.849	0.000	0.000	0.000	0.000
32	B	33	ILE	0	0.005	-0.018	10.317	-0.532	-0.532	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.029	0.002	11.455	-0.762	-0.762	0.000	0.000	0.000	0.000
34	B	47	LYS	1	0.975	0.976	25.129	-11.497	-11.497	0.000	0.000	0.000	0.000
35	B	48	PRO	0	-0.036	-0.013	19.971	0.023	0.023	0.000	0.000	0.000	0.000
36	B	49	ALA	0	0.058	0.014	18.729	-0.289	-0.289	0.000	0.000	0.000	0.000
37	B	50	ILE	0	-0.019	0.003	11.667	0.241	0.241	0.000	0.000	0.000	0.000
38	B	51	ILE	0	0.029	0.029	12.167	-0.069	-0.069	0.000	0.000	0.000	0.000
39	B	52	ARG	1	0.915	0.957	4.237	-41.345	-41.230	-0.001	-0.010	-0.103	0.000
40	B	53	ALA	0	0.077	0.023	7.826	-1.161	-1.161	0.000	0.000	0.000	0.000
41	B	54	LYS	1	0.955	0.987	3.203	-40.972	-40.545	0.020	-0.129	-0.318	0.001
42	B	55	ARG	1	0.963	0.967	6.654	-25.079	-25.079	0.000	0.000	0.000	0.000
43	B	56	LYS	1	0.905	0.954	7.732	-22.447	-22.447	0.000	0.000	0.000	0.000
44	B	57	GLU	-1	-0.938	-0.974	8.827	25.824	25.824	0.000	0.000	0.000	0.000
45	B	58	THR	0	-0.033	0.016	9.762	-1.719	-1.719	0.000	0.000	0.000	0.000
46	B	59	LEU	0	0.041	0.028	12.974	0.379	0.379	0.000	0.000	0.000	0.000
47	B	60	GLN	0	0.092	0.028	16.015	0.185	0.185	0.000	0.000	0.000	0.000
48	B	61	ASP	-1	-0.843	-0.938	10.596	23.078	23.078	0.000	0.000	0.000	0.000
49	B	62	LYS	1	0.948	0.976	11.757	-21.345	-21.345	0.000	0.000	0.000	0.000
50	B	63	ALA	0	-0.046	-0.020	14.631	-0.619	-0.619	0.000	0.000	0.000	0.000
51	B	64	ILE	0	-0.038	-0.042	15.625	-0.637	-0.637	0.000	0.000	0.000	0.000
52	B	65	GLU	-1	-0.869	-0.911	12.901	21.212	21.212	0.000	0.000	0.000	0.000
53	B	66	PHE	0	-0.010	-0.010	15.240	-0.867	-0.867	0.000	0.000	0.000	0.000
54	B	67	LEU	0	-0.020	-0.032	18.261	-0.621	-0.621	0.000	0.000	0.000	0.000
55	B	68	GLU	-1	-0.899	-0.943	16.373	16.653	16.653	0.000	0.000	0.000	0.000
56	B	69	GLN	0	0.039	0.022	17.044	-0.142	-0.142	0.000	0.000	0.000	0.000
57	B	70	VAL	0	-0.068	-0.035	19.569	-0.700	-0.700	0.000	0.000	0.000	0.000
58	B	71	PHE	0	-0.050	-0.055	22.840	-0.758	-0.758	0.000	0.000	0.000	0.000
59	B	72	ASP	-1	-0.904	-0.922	20.890	14.120	14.120	0.000	0.000	0.000	0.000
60	B	73	ALA	0	-0.014	-0.011	23.000	-0.473	-0.473	0.000	0.000	0.000	0.000
61	B	74	MET	0	-0.156	-0.078	25.044	-0.544	-0.544	0.000	0.000	0.000	0.000
62	B	75	ASN	0	-0.045	-0.018	26.662	-0.115	-0.115	0.000	0.000	0.000	0.000
63	B	76	MET	0	-0.080	-0.037	26.651	-0.434	-0.434	0.000	0.000	0.000	0.000
64	B	77	ALA	0	0.043	0.014	24.591	0.509	0.509	0.000	0.000	0.000	0.000
65	B	78	VAL	0	-0.056	-0.035	24.402	-0.474	-0.474	0.000	0.000	0.000	0.000
66	B	79	ASP	-1	-0.903	-0.947	23.090	12.898	12.898	0.000	0.000	0.000	0.000
67	B	80	ILE	0	-0.016	-0.013	20.029	-0.620	-0.620	0.000	0.000	0.000	0.000
68	B	81	SER	0	-0.048	-0.020	21.188	0.207	0.207	0.000	0.000	0.000	0.000
69	B	82	VAL	0	-0.008	-0.025	19.045	-0.398	-0.398	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.928	-0.941	21.056	11.454	11.454	0.000	0.000	0.000	0.000
71	B	84	TYR	0	-0.002	-0.034	19.730	-0.265	-0.265	0.000	0.000	0.000	0.000
72	B	85	ASN	0	0.046	0.038	22.745	0.403	0.403	0.000	0.000	0.000	0.000
73	B	86	GLU	-1	-0.857	-0.951	20.556	13.718	13.718	0.000	0.000	0.000	0.000
74	B	87	THR	0	-0.061	-0.023	23.391	-0.120	-0.120	0.000	0.000	0.000	0.000
75	B	88	GLU	-1	-0.952	-0.986	26.664	9.310	9.310	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.849	0.955	22.935	-12.093	-12.093	0.000	0.000	0.000	0.000
77	B	90	GLU	-1	-0.923	-0.971	25.328	9.695	9.695	0.000	0.000	0.000	0.000
78	B	91	MET	0	-0.068	-0.006	19.223	0.231	0.231	0.000	0.000	0.000	0.000
79	B	92	ASN	0	-0.014	-0.018	24.345	-0.494	-0.494	0.000	0.000	0.000	0.000
80	B	93	VAL	0	0.034	0.006	22.174	0.319	0.319	0.000	0.000	0.000	0.000
81	B	94	ASN	0	-0.002	0.001	24.950	-0.770	-0.770	0.000	0.000	0.000	0.000
82	B	95	LEU	0	-0.011	0.014	25.187	0.418	0.418	0.000	0.000	0.000	0.000
83	B	96	LYS	1	0.906	0.934	26.645	-10.977	-10.977	0.000	0.000	0.000	0.000
84	B	97	GLY	0	0.124	0.064	28.205	0.284	0.284	0.000	0.000	0.000	0.000
85	B	98	ASP	-1	-0.901	-0.950	29.919	9.433	9.433	0.000	0.000	0.000	0.000
86	B	99	ASP	-1	-0.749	-0.865	28.963	10.292	10.292	0.000	0.000	0.000	0.000
87	B	100	MET	0	-0.065	-0.015	28.656	-0.136	-0.136	0.000	0.000	0.000	0.000
88	B	101	GLY	0	-0.038	-0.027	32.301	-0.312	-0.312	0.000	0.000	0.000	0.000
89	B	102	ILE	0	0.017	0.006	33.706	-0.384	-0.384	0.000	0.000	0.000	0.000
90	B	103	LEU	0	0.031	-0.004	31.110	-0.189	-0.189	0.000	0.000	0.000	0.000
91	B	104	ILE	0	-0.042	-0.001	35.514	-0.168	-0.168	0.000	0.000	0.000	0.000
92	B	105	GLY	0	-0.068	-0.047	38.888	-0.050	-0.050	0.000	0.000	0.000	0.000
93	B	106	LYS	1	0.887	0.975	36.762	-8.254	-8.254	0.000	0.000	0.000	0.000
94	B	107	ARG	1	0.993	0.970	34.634	-8.267	-8.267	0.000	0.000	0.000	0.000
95	B	108	GLY	0	0.069	0.039	34.694	0.202	0.202	0.000	0.000	0.000	0.000
96	B	109	GLN	0	0.041	0.029	35.423	0.221	0.221	0.000	0.000	0.000	0.000
97	B	110	THR	0	0.026	0.034	31.377	0.150	0.150	0.000	0.000	0.000	0.000
98	B	111	LEU	0	-0.013	-0.006	29.873	0.254	0.254	0.000	0.000	0.000	0.000
99	B	112	ASP	-1	-0.843	-0.915	30.570	9.103	9.103	0.000	0.000	0.000	0.000
100	B	113	SER	0	-0.073	-0.050	31.340	0.097	0.097	0.000	0.000	0.000	0.000
101	B	114	LEU	0	0.021	0.015	25.979	0.204	0.204	0.000	0.000	0.000	0.000
102	B	115	GLN	0	0.011	0.016	26.627	0.298	0.298	0.000	0.000	0.000	0.000
103	B	116	TYR	0	-0.026	0.000	27.180	0.235	0.235	0.000	0.000	0.000	0.000
104	B	117	LEU	0	0.046	0.013	25.233	0.236	0.236	0.000	0.000	0.000	0.000
105	B	118	VAL	0	0.041	0.022	21.354	0.455	0.455	0.000	0.000	0.000	0.000
106	B	119	SER	0	-0.001	0.010	22.444	0.547	0.547	0.000	0.000	0.000	0.000
107	B	120	LEU	0	-0.038	-0.014	23.758	0.265	0.265	0.000	0.000	0.000	0.000
108	B	121	VAL	0	-0.019	-0.012	18.393	0.238	0.238	0.000	0.000	0.000	0.000
109	B	122	VAL	0	-0.029	-0.027	19.046	0.544	0.544	0.000	0.000	0.000	0.000
110	B	123	ASN	0	-0.030	-0.027	19.965	0.229	0.229	0.000	0.000	0.000	0.000
111	B	124	LYS	1	0.970	0.995	19.671	-13.837	-13.837	0.000	0.000	0.000	0.000
112	B	125	SER	0	-0.094	-0.039	15.966	0.705	0.705	0.000	0.000	0.000	0.000
113	B	126	SER	0	-0.002	-0.022	17.579	0.745	0.745	0.000	0.000	0.000	0.000
114	B	127	SER	0	0.009	0.025	20.265	-0.158	-0.158	0.000	0.000	0.000	0.000
115	B	128	ASP	-1	-0.942	-0.972	22.870	12.001	12.001	0.000	0.000	0.000	0.000
116	B	129	TYR	0	-0.023	-0.001	23.978	0.269	0.269	0.000	0.000	0.000	0.000
117	B	130	ILE	0	0.027	0.017	21.601	-0.213	-0.213	0.000	0.000	0.000	0.000
118	B	131	ARG	1	0.905	0.955	25.089	-9.746	-9.746	0.000	0.000	0.000	0.000
119	B	132	VAL	0	0.022	0.010	23.647	0.013	0.013	0.000	0.000	0.000	0.000
120	B	133	LYS	1	0.888	0.943	26.343	-9.751	-9.751	0.000	0.000	0.000	0.000
121	B	134	LEU	0	-0.007	-0.001	25.421	0.276	0.276	0.000	0.000	0.000	0.000
122	B	135	ASP	-1	-0.861	-0.972	28.237	8.784	8.784	0.000	0.000	0.000	0.000
123	B	136	THR	0	0.068	0.051	29.538	0.140	0.140	0.000	0.000	0.000	0.000
124	B	137	GLU	-1	-0.840	-0.939	30.997	9.325	9.325	0.000	0.000	0.000	0.000
125	B	138	ASN	0	0.036	0.000	32.986	-0.256	-0.256	0.000	0.000	0.000	0.000
126	B	139	TYR	0	-0.055	-0.042	34.877	-0.391	-0.391	0.000	0.000	0.000	0.000
127	B	140	ARG	1	0.793	0.893	31.901	-9.488	-9.488	0.000	0.000	0.000	0.000
128	B	141	GLU	-1	-0.853	-0.926	36.635	7.186	7.186	0.000	0.000	0.000	0.000
129	B	142	ARG	1	0.950	0.995	36.560	-8.360	-8.360	0.000	0.000	0.000	0.000
130	B	143	ARG	1	0.858	0.944	39.766	-7.428	-7.428	0.000	0.000	0.000	0.000
131	B	144	LYS	1	0.882	0.930	40.445	-7.603	-7.603	0.000	0.000	0.000	0.000
132	B	145	GLU	-1	-0.871	-0.920	43.002	6.634	6.634	0.000	0.000	0.000	0.000
133	B	146	THR	0	-0.044	-0.035	44.615	-0.199	-0.199	0.000	0.000	0.000	0.000
134	B	147	LEU	0	0.003	0.003	43.849	-0.173	-0.173	0.000	0.000	0.000	0.000
135	B	148	GLU	-1	-0.904	-0.957	46.199	6.541	6.541	0.000	0.000	0.000	0.000
136	B	149	THR	0	-0.077	-0.029	49.202	-0.228	-0.228	0.000	0.000	0.000	0.000
137	B	150	LEU	0	-0.001	0.004	49.977	-0.171	-0.171	0.000	0.000	0.000	0.000
138	B	151	ALA	0	0.017	0.002	51.354	-0.149	-0.149	0.000	0.000	0.000	0.000
139	B	152	LYS	1	0.994	0.987	52.243	-6.075	-6.075	0.000	0.000	0.000	0.000
140	B	153	ASN	0	0.030	0.028	55.047	-0.160	-0.160	0.000	0.000	0.000	0.000
141	B	154	ILE	0	-0.052	-0.032	55.411	-0.155	-0.155	0.000	0.000	0.000	0.000
142	B	155	ALA	0	0.047	0.039	57.257	-0.119	-0.119	0.000	0.000	0.000	0.000
143	B	156	TYR	0	0.020	-0.003	59.058	-0.147	-0.147	0.000	0.000	0.000	0.000
144	B	157	LYS	1	0.976	0.977	59.296	-5.413	-5.413	0.000	0.000	0.000	0.000
145	B	158	VAL	0	-0.040	-0.005	60.724	-0.107	-0.107	0.000	0.000	0.000	0.000
146	B	159	LYS	1	0.940	0.984	63.178	-4.919	-4.919	0.000	0.000	0.000	0.000
147	B	160	ARG	1	0.865	0.931	65.205	-4.721	-4.721	0.000	0.000	0.000	0.000
148	B	161	THR	0	-0.018	-0.005	65.220	-0.062	-0.062	0.000	0.000	0.000	0.000
149	B	162	LYS	1	0.898	0.956	67.320	-4.560	-4.560	0.000	0.000	0.000	0.000
150	B	163	ARG	1	1.003	1.006	65.351	-4.800	-4.800	0.000	0.000	0.000	0.000
151	B	164	SER	0	-0.071	-0.073	61.577	0.028	0.028	0.000	0.000	0.000	0.000
152	B	165	VAL	0	0.000	-0.002	57.805	-0.046	-0.046	0.000	0.000	0.000	0.000
153	B	166	SER	0	-0.010	0.002	56.258	0.054	0.054	0.000	0.000	0.000	0.000
154	B	167	LEU	0	-0.033	-0.007	51.495	-0.032	-0.032	0.000	0.000	0.000	0.000
155	B	168	GLU	-1	-0.861	-0.948	48.697	6.365	6.365	0.000	0.000	0.000	0.000
156	B	169	PRO	0	-0.063	-0.023	47.753	0.001	0.001	0.000	0.000	0.000	0.000
157	B	170	MET	0	0.005	0.014	45.021	0.072	0.072	0.000	0.000	0.000	0.000
158	B	171	ASN	0	0.072	0.064	40.129	-0.116	-0.116	0.000	0.000	0.000	0.000
159	B	172	PRO	0	0.046	-0.005	41.416	-0.119	-0.119	0.000	0.000	0.000	0.000
160	B	173	TYR	0	0.026	0.020	37.078	-0.129	-0.129	0.000	0.000	0.000	0.000
161	B	174	GLU	-1	-0.829	-0.924	41.491	7.299	7.299	0.000	0.000	0.000	0.000
162	B	175	ARG	1	0.791	0.888	43.825	-6.905	-6.905	0.000	0.000	0.000	0.000
163	B	176	ARG	1	0.948	0.971	41.468	-7.293	-7.293	0.000	0.000	0.000	0.000
164	B	177	ILE	0	0.040	0.029	41.672	-0.125	-0.125	0.000	0.000	0.000	0.000
165	B	178	ILE	0	-0.012	0.001	45.921	-0.147	-0.147	0.000	0.000	0.000	0.000
166	B	179	HIS	0	-0.045	-0.054	48.846	-0.048	-0.048	0.000	0.000	0.000	0.000
167	B	180	ALA	0	0.006	-0.004	47.479	-0.113	-0.113	0.000	0.000	0.000	0.000
168	B	181	ALA	0	0.028	0.030	49.546	-0.098	-0.098	0.000	0.000	0.000	0.000
169	B	182	LEU	0	-0.071	-0.050	51.178	-0.117	-0.117	0.000	0.000	0.000	0.000
170	B	183	GLN	0	-0.025	0.013	50.876	-0.026	-0.026	0.000	0.000	0.000	0.000
171	B	184	ASN	0	0.007	-0.013	54.180	-0.032	-0.032	0.000	0.000	0.000	0.000
172	B	185	ASP	-1	-0.791	-0.887	56.839	5.188	5.188	0.000	0.000	0.000	0.000
173	B	186	LYS	1	0.889	0.938	58.738	-5.217	-5.217	0.000	0.000	0.000	0.000
174	B	187	TYR	0	-0.119	-0.069	59.695	-0.136	-0.136	0.000	0.000	0.000	0.000
175	B	188	VAL	0	-0.041	-0.020	59.054	-0.078	-0.078	0.000	0.000	0.000	0.000
176	B	189	VAL	0	0.022	0.024	59.083	0.069	0.069	0.000	0.000	0.000	0.000
177	B	190	THR	0	0.008	0.008	53.457	0.049	0.049	0.000	0.000	0.000	0.000
178	B	191	ARG	1	0.967	0.980	55.372	-5.390	-5.390	0.000	0.000	0.000	0.000
179	B	192	SER	0	0.001	-0.004	50.189	0.055	0.055	0.000	0.000	0.000	0.000
180	B	193	ASP	-1	-0.893	-0.952	52.616	5.567	5.567	0.000	0.000	0.000	0.000
181	B	194	GLY	0	0.016	0.033	52.466	0.086	0.086	0.000	0.000	0.000	0.000
182	B	195	GLU	-1	-0.845	-0.939	50.149	6.083	6.083	0.000	0.000	0.000	0.000
183	B	196	GLU	-1	-0.843	-0.890	43.978	6.952	6.952	0.000	0.000	0.000	0.000
184	B	197	PRO	0	-0.002	0.004	44.377	-0.017	-0.017	0.000	0.000	0.000	0.000
185	B	198	PHE	0	0.016	-0.042	46.167	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	199	ARG	1	0.893	0.957	47.810	-6.416	-6.416	0.000	0.000	0.000	0.000
187	B	200	HIS	1	0.865	0.938	48.810	-5.793	-5.793	0.000	0.000	0.000	0.000
188	B	201	VAL	0	0.027	0.004	50.148	-0.057	-0.057	0.000	0.000	0.000	0.000
189	B	202	ILE	0	-0.047	-0.030	52.749	-0.056	-0.056	0.000	0.000	0.000	0.000
190	B	203	ILE	0	0.028	0.035	54.745	-0.014	-0.014	0.000	0.000	0.000	0.000
191	B	204	SER	0	0.019	0.004	58.127	-0.080	-0.080	0.000	0.000	0.000	0.000
192	B	205	LEU	0	0.007	0.016	61.774	0.006	0.006	0.000	0.000	0.000	0.000
193	B	206	LYS	1	0.965	0.998	62.796	-4.688	-4.688	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)