FMO DATABASE

FMODB ID: 6GY9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2034628.819938
FMO2-HF: Nuclear repulsion	1960120.572203
FMO2-HF: Total energy	-74508.247735
FMO2-MP2: Total energy	-74727.699798

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.
-77.128	-73.258	4.895	-3.702	-5.062	0.021

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 : -0.896 / q_NPA : -0.963

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	-0.005	0.000	3.845	-6.235	-3.963	-0.016	-1.015	-1.241	0.004
4	A	27	LEU	0	0.012	0.009	2.041	-11.674	-10.179	4.913	-2.677	-3.731	0.017
5	A	28	ALA	0	0.014	0.019	4.125	-4.683	-4.566	-0.001	-0.007	-0.109	0.000
6	A	29	HIS	0	0.053	0.020	6.447	-1.261	-1.261	0.000	0.000	0.000	0.000
7	A	30	GLN	0	0.055	0.014	5.661	-5.532	-5.532	0.000	0.000	0.000	0.000
8	A	31	SER	0	-0.008	0.000	5.356	-0.989	-0.989	0.000	0.000	0.000	0.000
9	A	32	LEU	0	-0.030	-0.013	7.975	-2.251	-2.251	0.000	0.000	0.000	0.000
10	A	33	ILE	0	0.046	0.026	11.120	-1.503	-1.503	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.887	0.954	10.555	-21.872	-21.872	0.000	0.000	0.000	0.000
12	A	35	ALA	0	0.001	0.001	11.602	-1.431	-1.431	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.017	-0.003	13.466	-1.237	-1.237	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.000	-0.007	15.713	-0.978	-0.978	0.000	0.000	0.000	0.000
15	A	38	GLU	-1	-0.922	-0.951	14.378	18.966	18.966	0.000	0.000	0.000	0.000
16	A	39	HIS	1	0.838	0.903	15.172	-17.011	-17.011	0.000	0.000	0.000	0.000
17	A	40	LEU	0	0.008	0.001	19.169	-0.657	-0.657	0.000	0.000	0.000	0.000
18	A	41	THR	0	-0.015	-0.003	20.500	-0.615	-0.615	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.941	-0.963	21.298	13.050	13.050	0.000	0.000	0.000	0.000
20	A	43	LYS	1	0.844	0.927	21.685	-13.073	-13.073	0.000	0.000	0.000	0.000
21	A	44	GLY	0	0.075	0.039	24.237	-0.309	-0.309	0.000	0.000	0.000	0.000
22	A	45	TYR	0	0.013	-0.009	23.406	0.534	0.534	0.000	0.000	0.000	0.000
23	A	46	SER	0	-0.063	-0.050	24.319	0.220	0.220	0.000	0.000	0.000	0.000
24	A	47	SER	0	-0.033	-0.008	24.704	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	48	VAL	0	-0.034	0.007	19.138	0.244	0.244	0.000	0.000	0.000	0.000
26	A	49	GLY	0	0.015	0.007	20.691	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.050	-0.002	16.027	0.501	0.501	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.822	-0.905	15.578	15.578	15.578	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.854	-0.918	15.061	14.713	14.713	0.000	0.000	0.000	0.000
30	A	53	ILE	0	0.005	0.011	12.991	0.789	0.789	0.000	0.000	0.000	0.000
31	A	54	LEU	0	-0.009	-0.006	11.097	1.277	1.277	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.956	0.980	10.005	-14.379	-14.379	0.000	0.000	0.000	0.000
33	A	56	ALA	0	-0.046	-0.023	10.912	0.748	0.748	0.000	0.000	0.000	0.000
34	A	57	ALA	0	-0.006	-0.001	8.484	1.340	1.340	0.000	0.000	0.000	0.000
35	A	58	ARG	1	0.895	0.956	5.648	-25.026	-25.026	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.023	0.023	5.141	3.479	3.465	-0.001	-0.003	0.019	0.000
37	A	60	PRO	0	0.027	0.007	6.718	-2.773	-2.773	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.938	0.946	9.703	-15.500	-15.500	0.000	0.000	0.000	0.000
39	A	62	GLY	0	0.015	0.008	12.931	-0.650	-0.650	0.000	0.000	0.000	0.000
40	A	63	SER	0	0.009	-0.003	9.152	0.122	0.122	0.000	0.000	0.000	0.000
41	A	64	PHE	0	-0.010	-0.002	11.188	-0.150	-0.150	0.000	0.000	0.000	0.000
42	A	65	TYR	0	-0.036	-0.037	13.213	-0.489	-0.489	0.000	0.000	0.000	0.000
43	A	66	HIS	0	-0.049	0.006	13.429	-1.125	-1.125	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.039	-0.015	10.443	0.542	0.542	0.000	0.000	0.000	0.000
45	A	68	PHE	0	0.042	0.027	13.813	-0.381	-0.381	0.000	0.000	0.000	0.000
46	A	69	ARG	1	0.994	0.992	18.253	-11.775	-11.775	0.000	0.000	0.000	0.000
47	A	70	ASN	0	-0.024	-0.028	20.961	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.892	0.954	20.286	-11.754	-11.754	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.031	0.024	21.320	0.187	0.187	0.000	0.000	0.000	0.000
50	A	73	ASP	-1	-0.839	-0.919	21.289	13.484	13.484	0.000	0.000	0.000	0.000
51	A	74	PHE	0	-0.003	-0.007	14.778	0.265	0.265	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.003	-0.013	19.464	0.301	0.301	0.000	0.000	0.000	0.000
53	A	76	LEU	0	0.023	0.011	21.862	0.002	0.002	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.061	0.048	18.037	0.020	0.020	0.000	0.000	0.000	0.000
55	A	78	LEU	0	-0.102	-0.049	16.273	0.491	0.491	0.000	0.000	0.000	0.000
56	A	79	ILE	0	0.016	0.011	19.484	0.055	0.055	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.895	-0.942	21.250	12.859	12.859	0.000	0.000	0.000	0.000
58	A	81	ALA	0	-0.047	-0.024	17.231	0.174	0.174	0.000	0.000	0.000	0.000
59	A	82	TYR	0	-0.017	-0.036	19.246	0.252	0.252	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.881	-0.949	21.426	11.120	11.120	0.000	0.000	0.000	0.000
61	A	84	THR	0	-0.020	0.007	20.290	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	85	TYR	0	-0.096	-0.069	15.269	0.050	0.050	0.000	0.000	0.000	0.000
63	A	86	PHE	0	0.029	0.014	21.144	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	87	ALA	0	0.026	0.020	24.467	-0.412	-0.412	0.000	0.000	0.000	0.000
65	A	88	ARG	1	0.968	0.979	19.295	-14.761	-14.761	0.000	0.000	0.000	0.000
66	A	89	LEU	0	-0.002	0.010	25.049	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	90	LEU	0	-0.016	-0.016	26.287	-0.347	-0.347	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.845	-0.895	27.639	10.615	10.615	0.000	0.000	0.000	0.000
69	A	92	GLN	0	-0.051	-0.021	26.136	0.084	0.084	0.000	0.000	0.000	0.000
70	A	93	ALA	0	-0.007	0.008	29.741	-0.265	-0.265	0.000	0.000	0.000	0.000
71	A	94	PHE	0	-0.028	-0.039	32.702	-0.285	-0.285	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.022	-0.005	31.554	-0.276	-0.276	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.841	-0.894	33.970	8.946	8.946	0.000	0.000	0.000	0.000
74	A	97	GLY	0	-0.005	-0.013	35.442	-0.234	-0.234	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.108	-0.051	37.187	-0.277	-0.277	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.049	-0.018	36.172	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	100	ALA	0	0.028	0.015	40.245	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	101	PRO	0	0.063	0.014	41.018	0.200	0.200	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.009	-0.006	40.481	0.216	0.216	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.073	-0.042	40.540	0.105	0.105	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.904	0.981	36.513	-7.900	-7.900	0.000	0.000	0.000	0.000
82	A	105	LEU	0	0.006	0.012	35.808	0.298	0.298	0.000	0.000	0.000	0.000
83	A	106	ARG	1	0.940	0.960	36.498	-7.345	-7.345	0.000	0.000	0.000	0.000
84	A	107	LEU	0	0.012	0.014	32.608	0.127	0.127	0.000	0.000	0.000	0.000
85	A	108	PHE	0	0.038	0.017	29.573	0.279	0.279	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.038	-0.014	31.576	0.218	0.218	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.965	0.996	33.140	-8.994	-8.994	0.000	0.000	0.000	0.000
88	A	111	MET	0	0.021	0.007	28.455	0.245	0.245	0.000	0.000	0.000	0.000
89	A	112	ALA	0	-0.034	-0.005	27.996	0.454	0.454	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.848	-0.924	28.369	9.349	9.349	0.000	0.000	0.000	0.000
91	A	114	GLU	-1	-0.931	-0.971	27.944	10.575	10.575	0.000	0.000	0.000	0.000
92	A	115	GLY	0	-0.055	-0.024	24.693	0.440	0.440	0.000	0.000	0.000	0.000
93	A	116	MET	0	-0.039	-0.020	24.662	0.301	0.301	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.008	0.002	26.589	0.161	0.161	0.000	0.000	0.000	0.000
95	A	118	ARG	1	0.918	0.968	21.367	-13.452	-13.452	0.000	0.000	0.000	0.000
96	A	119	HIS	0	-0.057	-0.033	18.913	0.424	0.424	0.000	0.000	0.000	0.000
97	A	120	GLY	0	-0.001	-0.008	23.786	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	121	PHE	0	0.026	0.014	27.340	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	122	ARG	1	0.991	1.001	22.851	-12.513	-12.513	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.881	0.951	17.620	-15.208	-15.208	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.013	-0.003	24.794	-0.258	-0.258	0.000	0.000	0.000	0.000
102	A	125	CYS	0	-0.077	-0.024	25.146	0.652	0.652	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.005	0.002	21.605	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	127	VAL	0	0.049	0.014	24.958	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	128	GLY	0	0.068	0.039	27.897	-0.312	-0.312	0.000	0.000	0.000	0.000
106	A	129	ASN	0	-0.127	-0.082	25.529	-0.583	-0.583	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.017	-0.015	24.417	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.012	0.008	28.596	-0.229	-0.229	0.000	0.000	0.000	0.000
109	A	132	GLN	0	0.007	0.003	31.988	-0.348	-0.348	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.793	-0.889	27.812	10.476	10.476	0.000	0.000	0.000	0.000
111	A	134	MET	0	-0.020	0.008	32.245	0.156	0.156	0.000	0.000	0.000	0.000
112	A	135	GLY	0	-0.016	-0.013	33.574	-0.254	-0.254	0.000	0.000	0.000	0.000
113	A	136	ALA	0	-0.053	-0.029	31.467	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.071	-0.029	27.692	0.362	0.362	0.000	0.000	0.000	0.000
115	A	138	PRO	0	0.003	-0.006	27.501	-0.241	-0.241	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.841	-0.951	30.842	8.545	8.545	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.908	-0.938	29.136	9.937	9.937	0.000	0.000	0.000	0.000
118	A	141	PHE	0	-0.040	-0.030	24.868	0.203	0.203	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.939	0.990	29.851	-8.302	-8.302	0.000	0.000	0.000	0.000
120	A	143	ALA	0	0.041	0.013	33.057	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.012	0.017	27.732	0.028	0.028	0.000	0.000	0.000	0.000
122	A	145	LEU	0	-0.034	-0.040	27.523	0.161	0.161	0.000	0.000	0.000	0.000
123	A	146	ILE	0	-0.004	-0.002	30.323	0.012	0.012	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.050	0.033	31.934	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.033	-0.013	27.074	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	149	LEU	0	0.013	-0.001	30.133	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	150	GLU	-1	-0.875	-0.940	32.933	8.101	8.101	0.000	0.000	0.000	0.000
128	A	151	THR	0	-0.054	-0.023	30.499	-0.288	-0.288	0.000	0.000	0.000	0.000
129	A	152	TRP	0	0.007	-0.008	26.970	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	153	GLN	0	0.022	0.027	33.204	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.994	0.994	33.915	-8.970	-8.970	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.791	0.879	29.253	-10.188	-10.188	0.000	0.000	0.000	0.000
133	A	156	THR	0	0.000	-0.005	35.844	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.062	0.040	37.980	-0.151	-0.151	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.081	-0.031	37.958	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	159	LEU	0	0.006	0.023	37.337	-0.139	-0.139	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.006	-0.010	40.514	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	161	ARG	1	0.976	0.981	42.055	-7.398	-7.398	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.913	-0.961	41.083	7.657	7.657	0.000	0.000	0.000	0.000
140	A	163	ALA	0	0.011	-0.008	44.396	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	164	GLN	0	-0.057	-0.034	46.035	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	165	ALA	0	-0.056	-0.014	48.053	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	166	CYS	0	-0.078	-0.029	47.101	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	167	GLY	0	-0.005	0.000	49.968	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.844	-0.926	45.309	7.034	7.034	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.030	-0.016	46.842	0.016	0.016	0.000	0.000	0.000	0.000
147	A	170	SER	0	0.013	0.006	49.615	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.003	-0.021	52.097	0.078	0.078	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.948	-0.975	54.019	5.650	5.650	0.000	0.000	0.000	0.000
150	A	173	HIS	0	-0.018	0.011	49.199	0.054	0.054	0.000	0.000	0.000	0.000
151	A	174	ASP	-1	-0.822	-0.917	48.173	6.564	6.564	0.000	0.000	0.000	0.000
152	A	175	PRO	0	-0.022	-0.024	44.879	0.138	0.138	0.000	0.000	0.000	0.000
153	A	176	ASP	-1	-0.876	-0.953	43.339	7.343	7.343	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.025	0.025	43.318	0.150	0.150	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.004	0.006	44.415	0.110	0.110	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.019	-0.020	39.696	0.168	0.168	0.000	0.000	0.000	0.000
157	A	180	GLU	-1	-0.942	-0.965	39.533	7.546	7.546	0.000	0.000	0.000	0.000
158	A	181	ALA	0	0.000	-0.006	40.422	0.115	0.115	0.000	0.000	0.000	0.000
159	A	182	PHE	0	-0.045	-0.031	35.232	0.084	0.084	0.000	0.000	0.000	0.000
160	A	183	TRP	0	-0.017	-0.036	31.435	0.274	0.274	0.000	0.000	0.000	0.000
161	A	184	ILE	0	0.002	0.017	36.294	0.199	0.199	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.029	-0.019	38.267	0.062	0.062	0.000	0.000	0.000	0.000
163	A	186	TRP	0	-0.013	-0.020	31.414	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.739	-0.862	31.124	10.143	10.143	0.000	0.000	0.000	0.000
165	A	188	GLY	0	-0.014	0.006	34.157	0.124	0.124	0.000	0.000	0.000	0.000
166	A	189	ALA	0	-0.008	-0.015	36.158	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	190	ILE	0	0.036	0.007	29.653	0.138	0.138	0.000	0.000	0.000	0.000
168	A	191	LEU	0	-0.091	-0.025	32.299	0.158	0.158	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.871	0.915	33.663	-7.645	-7.645	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.019	0.019	32.682	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.924	0.969	27.637	-10.312	-10.312	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.061	-0.021	31.299	0.075	0.075	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.833	-0.926	34.172	7.807	7.807	0.000	0.000	0.000	0.000
174	A	197	LEU	0	-0.069	-0.018	29.791	0.003	0.003	0.000	0.000	0.000	0.000
175	A	198	ARG	1	0.853	0.935	32.776	-7.923	-7.923	0.000	0.000	0.000	0.000
176	A	199	PRO	0	0.050	0.023	33.808	0.017	0.017	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.858	-0.928	35.143	7.954	7.954	0.000	0.000	0.000	0.000
178	A	201	PRO	0	-0.022	-0.023	36.591	-0.211	-0.211	0.000	0.000	0.000	0.000
179	A	202	LEU	0	0.030	0.023	32.429	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	203	HIS	0	-0.065	-0.047	36.357	-0.380	-0.380	0.000	0.000	0.000	0.000
181	A	204	SER	0	-0.072	-0.035	39.840	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	205	PHE	0	0.035	0.020	38.382	-0.170	-0.170	0.000	0.000	0.000	0.000
183	A	206	THR	0	0.001	0.002	37.975	-0.195	-0.195	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.935	0.979	41.215	-7.399	-7.399	0.000	0.000	0.000	0.000
185	A	208	THR	0	-0.045	-0.029	44.345	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	209	PHE	0	0.004	0.003	42.717	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	210	GLY	0	0.022	-0.002	44.583	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.902	0.951	45.583	-6.249	-6.249	0.000	0.000	0.000	0.000
189	A	212	HIS	0	-0.009	0.005	45.960	-0.217	-0.217	0.000	0.000	0.000	0.000
190	A	213	PHE	0	-0.039	-0.009	42.963	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.015	0.008	48.860	-0.102	-0.102	0.000	0.000	0.000	0.000

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