FMO DATABASE

FMODB ID: 2JR2R

Calculation Name: 1VHK-D-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VHK

Chain ID: D

ChEMBL ID:
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UniProt ID: P54461

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	178
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1906657.755064
FMO2-HF: Nuclear repulsion	1836242.235253
FMO2-HF: Total energy	-70415.519811
FMO2-MP2: Total energy	-70620.62084

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(D:2:GLN)

Summations of interaction energy for fragment #1(D:2:GLN)

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.
-15.761	-10.704	1.724	-2.611	-4.172	-0.002

Interaction energy analysis for fragmet #1(D:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.025

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	D	4	TYR	0	-0.029	-0.008	2.670	-6.264	-1.323	1.725	-2.600	-4.067	-0.002
4	D	5	PHE	0	-0.020	-0.009	6.114	-0.241	-0.241	0.000	0.000	0.000	0.000
5	D	6	ILE	0	-0.092	-0.066	9.026	0.385	0.385	0.000	0.000	0.000	0.000
6	D	43	CYM	-1	-0.897	-0.947	5.922	-3.242	-3.242	0.000	0.000	0.000	0.000
7	D	44	CYS	0	-0.039	-0.015	7.773	0.101	0.101	0.000	0.000	0.000	0.000
8	D	45	SER	0	-0.029	-0.034	10.902	0.219	0.219	0.000	0.000	0.000	0.000
9	D	46	GLN	0	0.016	0.006	14.085	0.011	0.011	0.000	0.000	0.000	0.000
10	D	47	ASP	-1	-0.891	-0.913	16.386	-0.549	-0.549	0.000	0.000	0.000	0.000
11	D	48	GLY	0	0.007	0.020	15.655	0.025	0.025	0.000	0.000	0.000	0.000
12	D	49	PHE	0	-0.054	-0.026	15.588	-0.091	-0.091	0.000	0.000	0.000	0.000
13	D	50	GLU	-1	-0.747	-0.827	8.677	-3.064	-3.064	0.000	0.000	0.000	0.000
14	D	51	ALA	0	-0.041	-0.020	8.887	0.001	0.001	0.000	0.000	0.000	0.000
15	D	73	GLU	-1	-0.878	-0.928	11.650	-1.802	-1.802	0.000	0.000	0.000	0.000
16	D	74	ASN	0	-0.045	-0.032	14.602	0.014	0.014	0.000	0.000	0.000	0.000
17	D	75	ARG	1	0.809	0.873	10.194	2.070	2.070	0.000	0.000	0.000	0.000
18	D	76	GLU	-1	-0.772	-0.846	15.406	-0.702	-0.702	0.000	0.000	0.000	0.000
19	D	77	LEU	0	0.024	0.027	18.157	0.027	0.027	0.000	0.000	0.000	0.000
20	D	78	PRO	0	-0.051	-0.026	21.455	0.021	0.021	0.000	0.000	0.000	0.000
21	D	79	ILE	0	-0.041	-0.016	24.337	0.028	0.028	0.000	0.000	0.000	0.000
22	D	80	LYS	1	0.938	0.972	24.629	0.275	0.275	0.000	0.000	0.000	0.000
23	D	81	VAL	0	0.032	0.013	24.307	0.035	0.035	0.000	0.000	0.000	0.000
24	D	82	TYR	0	0.030	0.020	24.547	0.001	0.001	0.000	0.000	0.000	0.000
25	D	83	ILE	0	0.016	0.009	24.125	0.010	0.010	0.000	0.000	0.000	0.000
26	D	84	ALA	0	0.037	0.018	26.915	0.019	0.019	0.000	0.000	0.000	0.000
27	D	85	SER	0	-0.035	-0.030	28.245	-0.004	-0.004	0.000	0.000	0.000	0.000
28	D	86	GLY	0	0.051	0.031	30.423	0.013	0.013	0.000	0.000	0.000	0.000
29	D	87	LEU	0	-0.033	-0.028	30.633	0.007	0.007	0.000	0.000	0.000	0.000
30	D	88	PRO	0	-0.018	0.004	28.938	-0.004	-0.004	0.000	0.000	0.000	0.000
31	D	89	LYS	1	0.869	0.914	31.781	-0.104	-0.104	0.000	0.000	0.000	0.000
32	D	90	GLY	0	0.020	0.005	29.507	0.002	0.002	0.000	0.000	0.000	0.000
33	D	91	ASP	-1	-0.866	-0.937	23.836	0.324	0.324	0.000	0.000	0.000	0.000
34	D	92	LYS	1	0.787	0.884	24.409	-0.105	-0.105	0.000	0.000	0.000	0.000
35	D	93	LEU	0	0.028	0.009	24.863	-0.017	-0.017	0.000	0.000	0.000	0.000
36	D	94	GLU	-1	-0.789	-0.905	20.643	0.417	0.417	0.000	0.000	0.000	0.000
37	D	95	TRP	0	-0.015	-0.004	20.373	-0.020	-0.020	0.000	0.000	0.000	0.000
38	D	96	ILE	0	0.008	0.012	21.049	-0.030	-0.030	0.000	0.000	0.000	0.000
39	D	97	ILE	0	-0.028	-0.004	18.284	-0.038	-0.038	0.000	0.000	0.000	0.000
40	D	98	GLN	0	-0.038	-0.024	13.886	-0.139	-0.139	0.000	0.000	0.000	0.000
41	D	99	LYS	1	0.821	0.894	16.129	-0.152	-0.152	0.000	0.000	0.000	0.000
42	D	100	GLY	0	0.043	0.010	18.994	-0.058	-0.058	0.000	0.000	0.000	0.000
43	D	101	THR	0	-0.048	-0.027	14.234	-0.057	-0.057	0.000	0.000	0.000	0.000
44	D	102	GLU	-1	-0.816	-0.893	14.360	-0.135	-0.135	0.000	0.000	0.000	0.000
45	D	103	LEU	0	-0.060	-0.021	15.510	-0.073	-0.073	0.000	0.000	0.000	0.000
46	D	104	GLY	0	0.063	0.024	17.970	0.003	0.003	0.000	0.000	0.000	0.000
47	D	105	ALA	0	-0.039	-0.020	19.087	0.002	0.002	0.000	0.000	0.000	0.000
48	D	106	HIS	0	-0.024	-0.014	19.523	0.007	0.007	0.000	0.000	0.000	0.000
49	D	107	ALA	0	-0.020	-0.020	21.225	0.012	0.012	0.000	0.000	0.000	0.000
50	D	108	PHE	0	0.007	0.010	19.419	0.007	0.007	0.000	0.000	0.000	0.000
51	D	109	ILE	0	0.004	-0.013	24.652	0.018	0.018	0.000	0.000	0.000	0.000
52	D	110	PRO	0	0.007	0.013	26.527	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	111	PHE	0	0.015	-0.012	29.292	0.001	0.001	0.000	0.000	0.000	0.000
54	D	112	GLN	0	-0.008	-0.010	33.106	0.013	0.013	0.000	0.000	0.000	0.000
55	D	113	ALA	0	0.037	0.021	36.216	-0.009	-0.009	0.000	0.000	0.000	0.000
56	D	114	ALA	0	-0.039	-0.024	37.855	0.009	0.009	0.000	0.000	0.000	0.000
57	D	115	ARG	1	0.811	0.900	39.509	-0.021	-0.021	0.000	0.000	0.000	0.000
58	D	116	SER	0	-0.034	-0.012	35.020	0.002	0.002	0.000	0.000	0.000	0.000
59	D	117	VAL	0	-0.051	-0.015	35.664	0.003	0.003	0.000	0.000	0.000	0.000
60	D	128	LYS	1	1.009	0.994	24.527	-0.208	-0.208	0.000	0.000	0.000	0.000
61	D	129	ARG	1	0.835	0.919	23.386	-0.102	-0.102	0.000	0.000	0.000	0.000
62	D	130	GLU	-1	-0.887	-0.934	20.631	0.435	0.435	0.000	0.000	0.000	0.000
63	D	131	ARG	1	0.782	0.887	19.173	-0.405	-0.405	0.000	0.000	0.000	0.000
64	D	132	TRP	0	0.040	0.001	18.713	0.022	0.022	0.000	0.000	0.000	0.000
65	D	133	THR	0	0.013	-0.003	17.639	-0.032	-0.032	0.000	0.000	0.000	0.000
66	D	134	LYS	1	0.946	0.974	13.978	-1.016	-1.016	0.000	0.000	0.000	0.000
67	D	135	ILE	0	-0.015	0.002	14.120	0.114	0.114	0.000	0.000	0.000	0.000
68	D	136	ALA	0	0.038	0.020	14.608	-0.027	-0.027	0.000	0.000	0.000	0.000
69	D	137	LYS	1	0.870	0.943	9.318	-0.748	-0.748	0.000	0.000	0.000	0.000
70	D	138	GLU	-1	-0.873	-0.928	9.993	0.682	0.682	0.000	0.000	0.000	0.000
71	D	139	ALA	0	0.047	0.020	9.715	-0.115	-0.115	0.000	0.000	0.000	0.000
72	D	140	ALA	0	-0.001	0.021	11.176	-0.216	-0.216	0.000	0.000	0.000	0.000
73	D	141	GLU	-1	-0.825	-0.923	6.091	0.424	0.424	0.000	0.000	0.000	0.000
74	D	142	GLN	0	-0.020	-0.017	5.578	-0.871	-0.871	0.000	0.000	0.000	0.000
75	D	143	SER	0	-0.074	-0.060	7.694	-0.344	-0.344	0.000	0.000	0.000	0.000
76	D	144	TYR	0	-0.056	-0.033	4.090	-0.561	-0.445	-0.001	-0.011	-0.105	0.000
77	D	145	ARG	1	0.803	0.888	9.084	0.615	0.615	0.000	0.000	0.000	0.000
78	D	146	ASN	0	-0.029	-0.039	11.090	-0.321	-0.321	0.000	0.000	0.000	0.000
79	D	147	GLU	-1	-0.842	-0.899	13.718	-0.277	-0.277	0.000	0.000	0.000	0.000
80	D	148	VAL	0	0.001	-0.001	12.703	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	149	PRO	0	-0.013	0.001	15.160	0.059	0.059	0.000	0.000	0.000	0.000
82	D	150	ARG	1	0.884	0.940	18.407	0.233	0.233	0.000	0.000	0.000	0.000
83	D	151	VAL	0	0.026	0.013	20.343	-0.011	-0.011	0.000	0.000	0.000	0.000
84	D	152	MET	0	-0.033	-0.007	22.927	0.022	0.022	0.000	0.000	0.000	0.000
85	D	153	ASP	-1	-0.848	-0.928	26.545	0.140	0.140	0.000	0.000	0.000	0.000
86	D	154	VAL	0	-0.043	-0.021	29.095	-0.013	-0.013	0.000	0.000	0.000	0.000
87	D	155	HIS	0	0.003	0.015	30.837	-0.015	-0.015	0.000	0.000	0.000	0.000
88	D	156	SER	0	0.013	-0.023	33.992	0.003	0.003	0.000	0.000	0.000	0.000
89	D	157	PHE	0	0.050	0.018	37.124	-0.006	-0.006	0.000	0.000	0.000	0.000
90	D	158	GLN	0	0.038	0.020	38.817	-0.007	-0.007	0.000	0.000	0.000	0.000
91	D	159	GLN	0	0.026	0.030	36.091	-0.002	-0.002	0.000	0.000	0.000	0.000
92	D	160	LEU	0	-0.011	0.001	33.259	-0.006	-0.006	0.000	0.000	0.000	0.000
93	D	161	LEU	0	0.071	0.027	36.066	-0.010	-0.010	0.000	0.000	0.000	0.000
94	D	162	GLN	0	-0.071	-0.023	39.312	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	163	ARG	1	0.858	0.926	31.553	0.036	0.036	0.000	0.000	0.000	0.000
96	D	164	MET	0	-0.036	-0.002	35.314	-0.007	-0.007	0.000	0.000	0.000	0.000
97	D	165	GLN	0	0.024	-0.006	36.935	-0.005	-0.005	0.000	0.000	0.000	0.000
98	D	166	ASP	-1	-0.899	-0.931	33.545	-0.073	-0.073	0.000	0.000	0.000	0.000
99	D	167	PHE	0	-0.047	-0.042	30.029	-0.013	-0.013	0.000	0.000	0.000	0.000
100	D	168	ASP	-1	-0.836	-0.902	32.667	-0.173	-0.173	0.000	0.000	0.000	0.000
101	D	169	LYS	1	0.921	0.949	34.119	0.131	0.131	0.000	0.000	0.000	0.000
102	D	170	CYS	0	0.015	0.044	33.907	-0.003	-0.003	0.000	0.000	0.000	0.000
103	D	171	VAL	0	-0.015	-0.004	33.816	0.000	0.000	0.000	0.000	0.000	0.000
104	D	172	VAL	0	0.013	0.007	34.843	0.006	0.006	0.000	0.000	0.000	0.000
105	D	173	ALA	0	-0.024	-0.012	33.385	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	174	TYR	0	-0.040	-0.031	35.536	0.011	0.011	0.000	0.000	0.000	0.000
107	D	175	GLU	-1	-0.861	-0.914	39.130	-0.065	-0.065	0.000	0.000	0.000	0.000
108	D	176	GLU	-1	-0.927	-0.954	41.814	-0.032	-0.032	0.000	0.000	0.000	0.000
109	D	184	SER	0	0.001	0.001	38.969	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	185	ALA	0	0.047	0.012	39.619	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	186	PHE	0	0.052	0.018	30.149	-0.008	-0.008	0.000	0.000	0.000	0.000
112	D	187	SER	0	0.004	0.005	34.826	-0.011	-0.011	0.000	0.000	0.000	0.000
113	D	188	ALA	0	0.054	0.027	35.678	-0.011	-0.011	0.000	0.000	0.000	0.000
114	D	189	ILE	0	-0.012	0.003	34.569	-0.008	-0.008	0.000	0.000	0.000	0.000
115	D	190	VAL	0	0.024	0.006	30.088	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	191	SER	0	-0.042	-0.042	32.309	-0.013	-0.013	0.000	0.000	0.000	0.000
117	D	192	SER	0	-0.058	-0.037	34.213	-0.010	-0.010	0.000	0.000	0.000	0.000
118	D	193	LEU	0	-0.025	0.008	31.136	0.002	0.002	0.000	0.000	0.000	0.000
119	D	194	PRO	0	0.012	0.004	31.805	-0.021	-0.021	0.000	0.000	0.000	0.000
120	D	195	LYS	1	0.974	0.989	27.337	0.348	0.348	0.000	0.000	0.000	0.000
121	D	196	GLY	0	-0.009	0.000	27.445	0.009	0.009	0.000	0.000	0.000	0.000
122	D	197	SER	0	-0.062	-0.031	28.426	0.014	0.014	0.000	0.000	0.000	0.000
123	D	198	SER	0	-0.011	-0.026	28.702	-0.025	-0.025	0.000	0.000	0.000	0.000
124	D	199	LEU	0	-0.031	-0.016	29.134	0.011	0.011	0.000	0.000	0.000	0.000
125	D	200	LEU	0	-0.004	0.016	29.188	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	201	ILE	0	-0.026	-0.016	28.507	0.000	0.000	0.000	0.000	0.000	0.000
127	D	202	VAL	0	0.017	0.016	30.621	0.010	0.010	0.000	0.000	0.000	0.000
128	D	203	PHE	0	0.030	0.009	28.606	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	204	GLY	0	0.050	0.019	32.804	0.009	0.009	0.000	0.000	0.000	0.000
130	D	205	PRO	0	0.025	0.045	33.369	0.002	0.002	0.000	0.000	0.000	0.000
131	D	206	GLU	-1	-0.812	-0.913	33.304	0.103	0.103	0.000	0.000	0.000	0.000
132	D	207	GLY	0	0.005	0.006	35.701	0.003	0.003	0.000	0.000	0.000	0.000
133	D	208	GLY	0	-0.011	0.004	37.205	-0.006	-0.006	0.000	0.000	0.000	0.000
134	D	209	LEU	0	0.022	0.008	36.409	0.008	0.008	0.000	0.000	0.000	0.000
135	D	210	THR	0	-0.065	-0.059	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	211	GLU	-1	-0.791	-0.900	43.322	0.006	0.006	0.000	0.000	0.000	0.000
137	D	212	ALA	0	0.046	0.028	45.820	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	213	GLU	-1	-0.817	-0.886	39.744	0.021	0.021	0.000	0.000	0.000	0.000
139	D	214	VAL	0	-0.009	-0.016	40.972	-0.005	-0.005	0.000	0.000	0.000	0.000
140	D	215	GLU	-1	-0.928	-0.954	42.830	-0.016	-0.016	0.000	0.000	0.000	0.000
141	D	216	ARG	1	0.933	0.966	43.973	-0.005	-0.005	0.000	0.000	0.000	0.000
142	D	217	LEU	0	-0.041	-0.036	38.174	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	218	THR	0	0.005	0.004	41.758	-0.007	-0.007	0.000	0.000	0.000	0.000
144	D	219	GLU	-1	-0.966	-0.980	44.060	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	220	GLN	0	-0.084	-0.040	40.800	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	221	ASP	-1	-0.918	-0.960	40.958	-0.072	-0.072	0.000	0.000	0.000	0.000
147	D	222	GLY	0	-0.043	-0.032	38.801	-0.009	-0.009	0.000	0.000	0.000	0.000
148	D	223	VAL	0	-0.031	-0.021	39.002	0.004	0.004	0.000	0.000	0.000	0.000
149	D	224	THR	0	-0.017	-0.034	38.583	-0.006	-0.006	0.000	0.000	0.000	0.000
150	D	225	CYS	0	-0.087	-0.030	36.831	-0.012	-0.012	0.000	0.000	0.000	0.000
151	D	226	GLY	0	0.065	0.046	37.216	0.004	0.004	0.000	0.000	0.000	0.000
152	D	227	LEU	0	-0.041	-0.026	32.138	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	228	GLY	0	0.018	0.004	34.849	-0.011	-0.011	0.000	0.000	0.000	0.000
154	D	229	PRO	0	-0.009	0.007	37.353	0.007	0.007	0.000	0.000	0.000	0.000
155	D	230	ARG	1	0.932	0.952	34.056	0.073	0.073	0.000	0.000	0.000	0.000
156	D	231	ILE	0	0.049	0.026	36.919	-0.004	-0.004	0.000	0.000	0.000	0.000
157	D	232	LEU	0	-0.022	0.002	30.697	0.006	0.006	0.000	0.000	0.000	0.000
158	D	233	ARG	1	0.933	0.976	30.778	-0.060	-0.060	0.000	0.000	0.000	0.000
159	D	234	THR	0	0.002	-0.012	30.461	-0.007	-0.007	0.000	0.000	0.000	0.000
160	D	235	GLU	-1	-0.785	-0.912	26.401	0.074	0.074	0.000	0.000	0.000	0.000
161	D	236	THR	0	-0.049	-0.031	26.256	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	237	ALA	0	0.017	0.008	27.832	-0.021	-0.021	0.000	0.000	0.000	0.000
163	D	238	PRO	0	0.039	0.016	25.492	-0.020	-0.020	0.000	0.000	0.000	0.000
164	D	239	LEU	0	0.032	0.026	22.130	-0.026	-0.026	0.000	0.000	0.000	0.000
165	D	240	TYR	0	-0.031	-0.010	24.747	-0.035	-0.035	0.000	0.000	0.000	0.000
166	D	241	ALA	0	0.007	0.003	27.595	-0.020	-0.020	0.000	0.000	0.000	0.000
167	D	242	LEU	0	-0.005	0.009	21.814	-0.010	-0.010	0.000	0.000	0.000	0.000
168	D	243	SER	0	0.006	-0.007	23.712	-0.039	-0.039	0.000	0.000	0.000	0.000
169	D	244	ALA	0	-0.042	-0.022	24.702	-0.022	-0.022	0.000	0.000	0.000	0.000
170	D	245	ILE	0	0.008	0.001	25.320	-0.006	-0.006	0.000	0.000	0.000	0.000
171	D	246	SER	0	0.013	0.011	21.538	-0.009	-0.009	0.000	0.000	0.000	0.000
172	D	247	TYR	0	0.012	-0.011	23.905	-0.007	-0.007	0.000	0.000	0.000	0.000
173	D	248	GLN	0	0.011	0.006	26.276	-0.007	-0.007	0.000	0.000	0.000	0.000
174	D	249	THR	0	-0.082	-0.075	25.756	-0.004	-0.004	0.000	0.000	0.000	0.000
175	D	250	GLU	-1	-0.801	-0.889	20.585	-0.542	-0.542	0.000	0.000	0.000	0.000
176	D	251	LEU	0	-0.058	-0.021	21.686	-0.017	-0.017	0.000	0.000	0.000	0.000
177	D	252	LEU	0	-0.037	-0.007	25.506	0.016	0.016	0.000	0.000	0.000	0.000
178	D	253	ARG	1	0.792	0.940	25.570	0.290	0.290	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:GLN)