FMO DATABASE

FMODB ID: ZNV3N

Calculation Name: 3BRU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BRU

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J6K8

Base Structure: X-ray

Registration Date: 2023-09-27

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2037304.590289
FMO2-HF: Nuclear repulsion	1962795.437646
FMO2-HF: Total energy	-74509.152643
FMO2-MP2: Total energy	-74728.643466

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:24:ASP)

Summations of interaction energy for fragment #1(A:24: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.
-120.133	-110.482	6.552	-7.378	-8.824	0.082

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.870 / 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	26	SER	0	-0.037	-0.005	2.025	-33.648	-28.908	4.071	-4.424	-4.387	0.055
4	A	27	LEU	0	0.023	0.016	2.344	-21.241	-16.474	2.483	-2.923	-4.326	0.027
5	A	28	ALA	0	0.013	0.018	4.537	-8.559	-8.412	-0.001	-0.026	-0.120	0.000
6	A	29	HIS	0	0.047	0.015	6.698	-2.204	-2.204	0.000	0.000	0.000	0.000
7	A	30	GLN	0	0.044	0.013	5.561	-5.378	-5.378	0.000	0.000	0.000	0.000
8	A	31	SER	0	-0.017	-0.016	5.432	-1.869	-1.869	0.000	0.000	0.000	0.000
9	A	32	LEU	0	-0.030	-0.007	7.994	-2.700	-2.700	0.000	0.000	0.000	0.000
10	A	33	ILE	0	0.043	0.024	11.176	-1.772	-1.772	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.900	0.946	10.470	-22.504	-22.504	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.002	-0.004	11.577	-1.598	-1.598	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.013	-0.007	13.384	-1.312	-1.312	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.006	-0.002	15.912	-1.069	-1.069	0.000	0.000	0.000	0.000
15	A	38	GLU	-1	-0.847	-0.888	14.202	18.100	18.100	0.000	0.000	0.000	0.000
16	A	39	HIS	1	0.828	0.895	15.174	-17.104	-17.104	0.000	0.000	0.000	0.000
17	A	40	LEU	0	0.006	0.003	19.168	-0.659	-0.659	0.000	0.000	0.000	0.000
18	A	41	THR	0	0.016	0.007	20.417	-0.631	-0.631	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.812	-0.877	20.868	13.179	13.179	0.000	0.000	0.000	0.000
20	A	43	LYS	1	0.780	0.875	21.471	-13.221	-13.221	0.000	0.000	0.000	0.000
21	A	44	GLY	0	0.070	0.039	24.258	-0.308	-0.308	0.000	0.000	0.000	0.000
22	A	45	TYR	0	0.031	-0.008	23.564	0.611	0.611	0.000	0.000	0.000	0.000
23	A	46	SER	0	-0.055	-0.056	24.317	0.258	0.258	0.000	0.000	0.000	0.000
24	A	47	SER	0	-0.046	-0.008	25.064	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	48	VAL	0	-0.012	0.011	19.134	0.207	0.207	0.000	0.000	0.000	0.000
26	A	49	GLY	0	0.018	0.017	20.690	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.055	0.002	16.078	0.495	0.495	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.810	-0.889	15.577	16.191	16.191	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.802	-0.864	15.059	14.629	14.629	0.000	0.000	0.000	0.000
30	A	53	ILE	0	0.013	0.013	13.136	0.730	0.730	0.000	0.000	0.000	0.000
31	A	54	LEU	0	0.003	0.002	11.105	1.250	1.250	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.953	0.979	10.004	-14.069	-14.069	0.000	0.000	0.000	0.000
33	A	56	ALA	0	-0.045	-0.023	10.910	0.611	0.611	0.000	0.000	0.000	0.000
34	A	57	ALA	0	-0.006	-0.008	8.503	1.164	1.164	0.000	0.000	0.000	0.000
35	A	58	ARG	1	0.888	0.955	5.722	-23.308	-23.308	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.024	0.026	5.139	3.472	3.469	-0.001	-0.005	0.009	0.000
37	A	60	PRO	0	0.036	0.014	6.806	-2.878	-2.878	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.893	0.908	9.702	-15.727	-15.727	0.000	0.000	0.000	0.000
39	A	62	GLY	0	0.024	0.013	12.936	-0.620	-0.620	0.000	0.000	0.000	0.000
40	A	63	SER	0	0.012	-0.003	9.119	0.173	0.173	0.000	0.000	0.000	0.000
41	A	64	PHE	0	-0.015	-0.006	11.187	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	65	TYR	0	-0.034	-0.034	13.212	-0.458	-0.458	0.000	0.000	0.000	0.000
43	A	66	HIS	0	-0.045	0.007	13.389	-0.984	-0.984	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.038	-0.013	10.375	0.742	0.742	0.000	0.000	0.000	0.000
45	A	68	PHE	0	0.023	0.014	13.777	-0.485	-0.485	0.000	0.000	0.000	0.000
46	A	69	ARG	1	0.904	0.938	18.253	-12.800	-12.800	0.000	0.000	0.000	0.000
47	A	70	ASN	0	0.001	-0.021	20.928	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.845	0.904	20.288	-11.975	-11.975	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.027	0.025	21.319	0.204	0.204	0.000	0.000	0.000	0.000
50	A	73	ASP	-1	-0.767	-0.870	21.263	13.844	13.844	0.000	0.000	0.000	0.000
51	A	74	PHE	0	0.006	-0.007	14.864	0.241	0.241	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.007	-0.008	19.471	0.313	0.313	0.000	0.000	0.000	0.000
53	A	76	LEU	0	0.025	0.011	21.970	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.058	0.041	18.336	0.024	0.024	0.000	0.000	0.000	0.000
55	A	78	LEU	0	-0.093	-0.040	16.304	0.515	0.515	0.000	0.000	0.000	0.000
56	A	79	ILE	0	0.013	0.009	19.626	0.035	0.035	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.898	-0.938	21.416	13.542	13.542	0.000	0.000	0.000	0.000
58	A	81	ALA	0	-0.044	-0.019	17.428	0.185	0.185	0.000	0.000	0.000	0.000
59	A	82	TYR	0	-0.013	-0.029	19.456	0.249	0.249	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.844	-0.939	21.564	11.347	11.347	0.000	0.000	0.000	0.000
61	A	84	THR	0	-0.041	-0.007	20.546	-0.221	-0.221	0.000	0.000	0.000	0.000
62	A	85	TYR	0	-0.092	-0.066	15.389	0.091	0.091	0.000	0.000	0.000	0.000
63	A	86	PHE	0	0.013	0.007	21.313	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	87	ALA	0	0.037	0.027	24.598	-0.442	-0.442	0.000	0.000	0.000	0.000
65	A	88	ARG	1	0.972	0.982	19.625	-15.241	-15.241	0.000	0.000	0.000	0.000
66	A	89	LEU	0	-0.019	0.006	24.847	-0.160	-0.160	0.000	0.000	0.000	0.000
67	A	90	LEU	0	0.001	-0.012	26.398	-0.383	-0.383	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.827	-0.895	27.558	10.954	10.954	0.000	0.000	0.000	0.000
69	A	92	GLN	0	-0.068	-0.025	25.845	0.072	0.072	0.000	0.000	0.000	0.000
70	A	93	ALA	0	-0.006	0.009	29.832	-0.276	-0.276	0.000	0.000	0.000	0.000
71	A	94	PHE	0	-0.015	-0.034	32.809	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.028	-0.012	31.444	-0.274	-0.274	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.820	-0.865	33.905	8.972	8.972	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.003	-0.010	35.364	-0.235	-0.235	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.121	-0.076	37.020	-0.277	-0.277	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.049	-0.015	36.565	-0.209	-0.209	0.000	0.000	0.000	0.000
77	A	100	ALA	0	0.023	0.009	40.260	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	101	PRO	0	0.061	0.017	41.145	0.196	0.196	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.012	-0.011	40.582	0.220	0.220	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.077	-0.039	40.667	0.099	0.099	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.867	0.951	36.629	-8.001	-8.001	0.000	0.000	0.000	0.000
82	A	105	LEU	0	-0.007	0.005	35.881	0.303	0.303	0.000	0.000	0.000	0.000
83	A	106	ARG	1	0.904	0.949	36.533	-7.339	-7.339	0.000	0.000	0.000	0.000
84	A	107	LEU	0	0.014	0.012	32.762	0.134	0.134	0.000	0.000	0.000	0.000
85	A	108	PHE	0	0.035	0.012	29.782	0.294	0.294	0.000	0.000	0.000	0.000
86	A	109	THR	0	0.007	0.003	31.582	0.217	0.217	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.880	0.940	33.091	-9.052	-9.052	0.000	0.000	0.000	0.000
88	A	111	MET	0	0.025	0.009	28.440	0.259	0.259	0.000	0.000	0.000	0.000
89	A	112	ALA	0	-0.037	-0.007	27.968	0.447	0.447	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.826	-0.906	28.293	9.282	9.282	0.000	0.000	0.000	0.000
91	A	114	GLU	-1	-0.878	-0.932	27.955	10.498	10.498	0.000	0.000	0.000	0.000
92	A	115	GLY	0	-0.052	-0.026	24.584	0.414	0.414	0.000	0.000	0.000	0.000
93	A	116	MET	0	-0.034	-0.019	24.523	0.288	0.288	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.009	0.004	26.427	0.129	0.129	0.000	0.000	0.000	0.000
95	A	118	ARG	1	0.891	0.958	21.583	-13.058	-13.058	0.000	0.000	0.000	0.000
96	A	119	HIS	0	-0.051	-0.027	18.400	0.296	0.296	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.012	-0.002	23.679	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	121	PHE	0	0.018	0.008	27.160	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	122	ARG	1	0.907	0.951	21.745	-12.800	-12.800	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.743	0.858	17.275	-15.154	-15.154	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.031	0.005	24.634	-0.256	-0.256	0.000	0.000	0.000	0.000
102	A	125	CYS	0	-0.068	-0.015	25.080	0.664	0.664	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.002	-0.005	21.376	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	127	VAL	0	0.040	0.010	24.962	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	128	GLY	0	0.083	0.046	27.947	-0.316	-0.316	0.000	0.000	0.000	0.000
106	A	129	ASN	0	-0.114	-0.070	25.336	-0.624	-0.624	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.017	-0.011	24.375	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.015	0.006	28.605	-0.225	-0.225	0.000	0.000	0.000	0.000
109	A	132	GLN	0	0.014	0.007	32.020	-0.329	-0.329	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.767	-0.842	27.629	10.678	10.678	0.000	0.000	0.000	0.000
111	A	134	MET	0	-0.020	0.008	32.244	0.172	0.172	0.000	0.000	0.000	0.000
112	A	135	GLY	0	-0.009	-0.011	33.548	-0.240	-0.240	0.000	0.000	0.000	0.000
113	A	136	ALA	0	-0.055	-0.030	31.487	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.058	-0.022	27.655	0.362	0.362	0.000	0.000	0.000	0.000
115	A	138	PRO	0	0.009	-0.006	27.541	-0.245	-0.245	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.773	-0.876	30.841	8.734	8.734	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.911	-0.940	29.510	10.176	10.176	0.000	0.000	0.000	0.000
118	A	141	PHE	0	-0.033	-0.028	24.721	0.223	0.223	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.848	0.912	29.994	-8.517	-8.517	0.000	0.000	0.000	0.000
120	A	143	ALA	0	0.048	0.016	33.281	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.001	0.015	27.911	0.034	0.034	0.000	0.000	0.000	0.000
122	A	145	LEU	0	-0.036	-0.042	27.660	0.172	0.172	0.000	0.000	0.000	0.000
123	A	146	ILE	0	0.014	0.004	30.463	0.004	0.004	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.052	0.033	32.151	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.039	-0.018	27.134	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	149	LEU	0	0.016	0.005	30.314	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	150	GLU	-1	-0.884	-0.938	33.073	8.302	8.302	0.000	0.000	0.000	0.000
128	A	151	THR	0	-0.056	-0.030	30.847	-0.263	-0.263	0.000	0.000	0.000	0.000
129	A	152	TRP	0	-0.009	-0.014	27.074	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	153	GLN	0	-0.029	-0.002	33.362	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.964	0.981	34.097	-9.209	-9.209	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.802	0.887	29.628	-10.412	-10.412	0.000	0.000	0.000	0.000
133	A	156	THR	0	-0.002	-0.006	36.053	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.038	0.030	38.128	-0.162	-0.162	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.099	-0.044	38.367	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	159	LEU	0	0.022	0.021	37.572	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.007	-0.018	40.676	-0.159	-0.159	0.000	0.000	0.000	0.000
138	A	161	ARG	1	0.822	0.875	42.416	-7.474	-7.474	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.852	-0.907	40.948	7.805	7.805	0.000	0.000	0.000	0.000
140	A	163	ALA	0	0.027	0.006	44.478	-0.109	-0.109	0.000	0.000	0.000	0.000
141	A	164	GLN	0	-0.066	-0.045	46.173	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	165	ALA	0	-0.055	-0.013	48.190	-0.150	-0.150	0.000	0.000	0.000	0.000
143	A	166	CYS	0	-0.098	-0.048	47.243	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	167	GLY	0	-0.007	-0.002	50.123	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.818	-0.911	45.310	7.111	7.111	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.030	-0.012	46.094	0.017	0.017	0.000	0.000	0.000	0.000
147	A	170	SER	0	0.024	0.013	49.718	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.012	-0.025	52.219	0.078	0.078	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.955	-0.979	54.165	5.713	5.713	0.000	0.000	0.000	0.000
150	A	173	HIS	0	-0.009	0.014	49.264	0.045	0.045	0.000	0.000	0.000	0.000
151	A	174	ASP	-1	-0.817	-0.904	48.066	6.672	6.672	0.000	0.000	0.000	0.000
152	A	175	PRO	0	-0.018	-0.019	44.958	0.128	0.128	0.000	0.000	0.000	0.000
153	A	176	ASP	-1	-0.742	-0.869	43.500	7.488	7.488	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.030	0.033	43.457	0.157	0.157	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.008	0.008	44.307	0.109	0.109	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.011	-0.015	39.896	0.163	0.163	0.000	0.000	0.000	0.000
157	A	180	GLU	-1	-0.903	-0.944	39.633	7.742	7.742	0.000	0.000	0.000	0.000
158	A	181	ALA	0	-0.006	-0.007	40.498	0.116	0.116	0.000	0.000	0.000	0.000
159	A	182	PHE	0	-0.042	-0.034	35.413	0.080	0.080	0.000	0.000	0.000	0.000
160	A	183	TRP	0	-0.004	-0.026	31.394	0.280	0.280	0.000	0.000	0.000	0.000
161	A	184	ILE	0	-0.006	0.010	36.330	0.188	0.188	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.023	-0.015	38.268	0.054	0.054	0.000	0.000	0.000	0.000
163	A	186	TRP	0	-0.006	-0.014	31.674	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.750	-0.874	31.164	10.267	10.267	0.000	0.000	0.000	0.000
165	A	188	GLY	0	-0.009	0.007	34.108	0.119	0.119	0.000	0.000	0.000	0.000
166	A	189	ALA	0	-0.021	-0.019	36.077	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	190	ILE	0	0.043	0.008	29.723	0.126	0.126	0.000	0.000	0.000	0.000
168	A	191	LEU	0	-0.073	-0.018	32.179	0.134	0.134	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.843	0.892	33.556	-7.681	-7.681	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.015	0.013	32.569	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.876	0.941	27.411	-10.629	-10.629	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.064	-0.024	31.120	0.061	0.061	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.807	-0.886	33.971	7.773	7.773	0.000	0.000	0.000	0.000
174	A	197	LEU	0	-0.063	-0.016	29.552	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	198	ARG	1	0.796	0.890	32.635	-7.864	-7.864	0.000	0.000	0.000	0.000
176	A	199	PRO	0	0.051	0.024	33.688	0.021	0.021	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.819	-0.905	34.973	7.896	7.896	0.000	0.000	0.000	0.000
178	A	201	PRO	0	-0.015	-0.019	36.478	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	202	LEU	0	0.036	0.026	32.296	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	203	HIS	0	-0.080	-0.050	36.239	-0.400	-0.400	0.000	0.000	0.000	0.000
181	A	204	SER	0	-0.075	-0.038	39.731	-0.236	-0.236	0.000	0.000	0.000	0.000
182	A	205	PHE	0	0.036	0.029	38.456	-0.180	-0.180	0.000	0.000	0.000	0.000
183	A	206	THR	0	0.015	-0.002	38.029	-0.181	-0.181	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.920	0.973	41.172	-7.363	-7.363	0.000	0.000	0.000	0.000
185	A	208	THR	0	-0.051	-0.032	44.281	-0.209	-0.209	0.000	0.000	0.000	0.000
186	A	209	PHE	0	-0.007	-0.004	42.682	-0.125	-0.125	0.000	0.000	0.000	0.000
187	A	210	GLY	0	0.023	0.005	44.570	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.899	0.948	45.581	-6.268	-6.268	0.000	0.000	0.000	0.000
189	A	212	HIS	0	-0.007	0.009	45.755	-0.236	-0.236	0.000	0.000	0.000	0.000
190	A	213	PHE	0	-0.027	-0.010	42.894	0.003	0.003	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.003	0.014	48.908	-0.112	-0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)