FMO DATABASE

FMODB ID: 72NGK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1900036.609686
FMO2-HF: Nuclear repulsion	1829621.831197
FMO2-HF: Total energy	-70414.778489
FMO2-MP2: Total energy	-70619.896859

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.
-11.497	-6.696	1.485	-2.32	-3.966	-0.007

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 : -0.037 / q_NPA : -0.021

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	0.006	0.003	2.838	-3.982	0.739	1.486	-2.318	-3.889	-0.007
4	D	5	PHE	0	-0.032	-0.013	6.062	-0.305	-0.305	0.000	0.000	0.000	0.000
5	D	6	ILE	0	-0.074	-0.051	9.564	0.341	0.341	0.000	0.000	0.000	0.000
6	D	43	CYM	-1	-0.935	-0.961	6.648	-3.499	-3.499	0.000	0.000	0.000	0.000
7	D	44	CYS	0	-0.042	-0.017	8.137	0.284	0.284	0.000	0.000	0.000	0.000
8	D	45	SER	0	-0.004	-0.029	10.942	0.203	0.203	0.000	0.000	0.000	0.000
9	D	46	GLN	0	0.046	0.025	14.289	0.030	0.030	0.000	0.000	0.000	0.000
10	D	47	ASP	-1	-0.899	-0.920	16.470	-0.610	-0.610	0.000	0.000	0.000	0.000
11	D	48	GLY	0	-0.031	-0.004	15.286	0.033	0.033	0.000	0.000	0.000	0.000
12	D	49	PHE	0	-0.060	-0.031	15.473	0.001	0.001	0.000	0.000	0.000	0.000
13	D	50	GLU	-1	-0.773	-0.844	8.451	-2.897	-2.897	0.000	0.000	0.000	0.000
14	D	51	ALA	0	-0.031	-0.010	8.758	0.073	0.073	0.000	0.000	0.000	0.000
15	D	73	GLU	-1	-0.886	-0.934	11.573	-1.602	-1.602	0.000	0.000	0.000	0.000
16	D	74	ASN	0	-0.031	-0.022	14.195	-0.037	-0.037	0.000	0.000	0.000	0.000
17	D	75	ARG	1	0.831	0.879	10.208	1.846	1.846	0.000	0.000	0.000	0.000
18	D	76	GLU	-1	-0.793	-0.854	15.591	-0.563	-0.563	0.000	0.000	0.000	0.000
19	D	77	LEU	0	0.031	0.032	18.208	0.023	0.023	0.000	0.000	0.000	0.000
20	D	78	PRO	0	-0.055	-0.029	21.568	0.010	0.010	0.000	0.000	0.000	0.000
21	D	79	ILE	0	-0.067	-0.026	24.516	0.006	0.006	0.000	0.000	0.000	0.000
22	D	80	LYS	1	0.938	0.976	24.482	0.270	0.270	0.000	0.000	0.000	0.000
23	D	81	VAL	0	0.051	0.013	24.502	0.025	0.025	0.000	0.000	0.000	0.000
24	D	82	TYR	0	0.012	-0.006	24.782	0.004	0.004	0.000	0.000	0.000	0.000
25	D	83	ILE	0	0.008	-0.007	24.413	0.010	0.010	0.000	0.000	0.000	0.000
26	D	84	ALA	0	0.037	0.032	27.045	0.018	0.018	0.000	0.000	0.000	0.000
27	D	85	SER	0	-0.017	-0.025	28.187	0.001	0.001	0.000	0.000	0.000	0.000
28	D	86	GLY	0	0.045	0.030	30.343	0.008	0.008	0.000	0.000	0.000	0.000
29	D	87	LEU	0	-0.033	-0.037	30.596	0.012	0.012	0.000	0.000	0.000	0.000
30	D	88	PRO	0	-0.014	0.012	28.837	-0.003	-0.003	0.000	0.000	0.000	0.000
31	D	89	LYS	1	0.888	0.933	31.612	-0.139	-0.139	0.000	0.000	0.000	0.000
32	D	90	GLY	0	-0.003	-0.006	29.734	0.007	0.007	0.000	0.000	0.000	0.000
33	D	91	ASP	-1	-0.857	-0.938	24.133	0.369	0.369	0.000	0.000	0.000	0.000
34	D	92	LYS	1	0.777	0.883	24.705	-0.150	-0.150	0.000	0.000	0.000	0.000
35	D	93	LEU	0	0.028	-0.002	25.127	-0.006	-0.006	0.000	0.000	0.000	0.000
36	D	94	GLU	-1	-0.791	-0.894	20.906	0.476	0.476	0.000	0.000	0.000	0.000
37	D	95	TRP	0	-0.018	-0.013	20.698	-0.012	-0.012	0.000	0.000	0.000	0.000
38	D	96	ILE	0	-0.014	0.003	21.266	-0.018	-0.018	0.000	0.000	0.000	0.000
39	D	97	ILE	0	-0.014	0.005	18.447	-0.035	-0.035	0.000	0.000	0.000	0.000
40	D	98	GLN	0	-0.021	0.002	14.354	-0.140	-0.140	0.000	0.000	0.000	0.000
41	D	99	LYS	1	0.840	0.906	16.591	-0.345	-0.345	0.000	0.000	0.000	0.000
42	D	100	GLY	0	0.043	0.010	19.121	-0.058	-0.058	0.000	0.000	0.000	0.000
43	D	101	THR	0	-0.045	-0.038	14.338	-0.067	-0.067	0.000	0.000	0.000	0.000
44	D	102	GLU	-1	-0.847	-0.896	14.529	0.097	0.097	0.000	0.000	0.000	0.000
45	D	103	LEU	0	-0.047	-0.027	15.593	-0.083	-0.083	0.000	0.000	0.000	0.000
46	D	104	GLY	0	0.070	0.037	18.070	-0.016	-0.016	0.000	0.000	0.000	0.000
47	D	105	ALA	0	-0.064	-0.023	19.389	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	106	HIS	0	-0.038	-0.029	19.753	0.009	0.009	0.000	0.000	0.000	0.000
49	D	107	ALA	0	-0.010	-0.010	21.310	0.002	0.002	0.000	0.000	0.000	0.000
50	D	108	PHE	0	0.024	0.019	19.553	0.012	0.012	0.000	0.000	0.000	0.000
51	D	109	ILE	0	-0.024	-0.030	24.701	0.009	0.009	0.000	0.000	0.000	0.000
52	D	110	PRO	0	0.010	0.016	26.896	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	111	PHE	0	0.030	0.006	29.668	-0.004	-0.004	0.000	0.000	0.000	0.000
54	D	112	GLN	0	-0.026	-0.014	33.466	0.018	0.018	0.000	0.000	0.000	0.000
55	D	113	ALA	0	0.026	0.017	36.450	-0.010	-0.010	0.000	0.000	0.000	0.000
56	D	114	ALA	0	-0.023	-0.016	38.139	0.008	0.008	0.000	0.000	0.000	0.000
57	D	115	ARG	1	0.859	0.923	39.592	-0.046	-0.046	0.000	0.000	0.000	0.000
58	D	116	SER	0	-0.049	-0.012	35.122	0.004	0.004	0.000	0.000	0.000	0.000
59	D	117	VAL	0	-0.028	-0.007	36.385	0.000	0.000	0.000	0.000	0.000	0.000
60	D	128	LYS	1	1.000	0.995	24.767	-0.198	-0.198	0.000	0.000	0.000	0.000
61	D	129	ARG	1	0.874	0.940	23.454	-0.079	-0.079	0.000	0.000	0.000	0.000
62	D	130	GLU	-1	-0.890	-0.934	20.851	0.397	0.397	0.000	0.000	0.000	0.000
63	D	131	ARG	1	0.844	0.911	19.445	-0.469	-0.469	0.000	0.000	0.000	0.000
64	D	132	TRP	0	0.023	-0.014	19.013	0.018	0.018	0.000	0.000	0.000	0.000
65	D	133	THR	0	-0.006	-0.009	17.299	-0.032	-0.032	0.000	0.000	0.000	0.000
66	D	134	LYS	1	0.934	0.962	14.495	-0.977	-0.977	0.000	0.000	0.000	0.000
67	D	135	ILE	0	-0.036	-0.005	14.342	0.136	0.136	0.000	0.000	0.000	0.000
68	D	136	ALA	0	0.049	0.033	14.740	0.017	0.017	0.000	0.000	0.000	0.000
69	D	137	LYS	1	0.951	0.982	9.453	-0.436	-0.436	0.000	0.000	0.000	0.000
70	D	138	GLU	-1	-0.908	-0.948	9.819	1.195	1.195	0.000	0.000	0.000	0.000
71	D	139	ALA	0	0.041	0.006	10.013	0.031	0.031	0.000	0.000	0.000	0.000
72	D	140	ALA	0	-0.015	0.007	11.454	-0.166	-0.166	0.000	0.000	0.000	0.000
73	D	141	GLU	-1	-0.879	-0.958	6.133	0.358	0.358	0.000	0.000	0.000	0.000
74	D	142	GLN	0	-0.008	-0.008	5.609	-0.278	-0.278	0.000	0.000	0.000	0.000
75	D	143	SER	0	-0.055	-0.047	7.870	-0.258	-0.258	0.000	0.000	0.000	0.000
76	D	144	TYR	0	-0.086	-0.040	4.672	-0.354	-0.274	-0.001	-0.002	-0.077	0.000
77	D	145	ARG	1	0.802	0.882	9.460	0.458	0.458	0.000	0.000	0.000	0.000
78	D	146	ASN	0	-0.028	-0.026	11.224	-0.250	-0.250	0.000	0.000	0.000	0.000
79	D	147	GLU	-1	-0.853	-0.918	13.708	-0.326	-0.326	0.000	0.000	0.000	0.000
80	D	148	VAL	0	-0.008	-0.009	12.821	0.029	0.029	0.000	0.000	0.000	0.000
81	D	149	PRO	0	-0.002	0.014	15.413	0.051	0.051	0.000	0.000	0.000	0.000
82	D	150	ARG	1	0.907	0.961	18.629	0.202	0.202	0.000	0.000	0.000	0.000
83	D	151	VAL	0	0.015	-0.002	20.430	0.001	0.001	0.000	0.000	0.000	0.000
84	D	152	MET	0	-0.061	-0.025	22.992	0.015	0.015	0.000	0.000	0.000	0.000
85	D	153	ASP	-1	-0.836	-0.916	26.506	0.112	0.112	0.000	0.000	0.000	0.000
86	D	154	VAL	0	-0.036	-0.017	29.055	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	155	HIS	0	-0.016	-0.001	30.806	-0.017	-0.017	0.000	0.000	0.000	0.000
88	D	156	SER	0	0.007	-0.013	34.096	0.005	0.005	0.000	0.000	0.000	0.000
89	D	157	PHE	0	0.060	0.014	37.527	-0.006	-0.006	0.000	0.000	0.000	0.000
90	D	158	GLN	0	0.043	0.011	39.237	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	159	GLN	0	0.030	0.032	36.232	0.000	0.000	0.000	0.000	0.000	0.000
92	D	160	LEU	0	-0.012	-0.002	33.468	-0.007	-0.007	0.000	0.000	0.000	0.000
93	D	161	LEU	0	0.050	0.010	36.426	-0.009	-0.009	0.000	0.000	0.000	0.000
94	D	162	GLN	0	-0.073	-0.016	39.496	-0.002	-0.002	0.000	0.000	0.000	0.000
95	D	163	ARG	1	0.897	0.950	31.799	0.035	0.035	0.000	0.000	0.000	0.000
96	D	164	MET	0	-0.040	-0.009	35.424	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	165	GLN	0	0.040	0.004	37.014	-0.004	-0.004	0.000	0.000	0.000	0.000
98	D	166	ASP	-1	-0.942	-0.951	34.214	-0.074	-0.074	0.000	0.000	0.000	0.000
99	D	167	PHE	0	-0.063	-0.048	29.992	-0.011	-0.011	0.000	0.000	0.000	0.000
100	D	168	ASP	-1	-0.826	-0.895	32.928	-0.151	-0.151	0.000	0.000	0.000	0.000
101	D	169	LYS	1	0.957	0.965	34.338	0.103	0.103	0.000	0.000	0.000	0.000
102	D	170	CYS	0	0.018	0.025	34.231	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	171	VAL	0	-0.011	0.003	33.729	0.003	0.003	0.000	0.000	0.000	0.000
104	D	172	VAL	0	0.020	0.000	34.879	0.006	0.006	0.000	0.000	0.000	0.000
105	D	173	ALA	0	-0.044	-0.029	33.664	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	174	TYR	0	-0.032	-0.031	35.826	0.011	0.011	0.000	0.000	0.000	0.000
107	D	175	GLU	-1	-0.920	-0.952	39.296	-0.027	-0.027	0.000	0.000	0.000	0.000
108	D	176	GLU	-1	-0.910	-0.928	41.994	-0.011	-0.011	0.000	0.000	0.000	0.000
109	D	184	SER	0	0.008	-0.005	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	185	ALA	0	0.081	0.027	40.193	-0.006	-0.006	0.000	0.000	0.000	0.000
111	D	186	PHE	0	0.045	0.027	30.482	-0.007	-0.007	0.000	0.000	0.000	0.000
112	D	187	SER	0	0.020	0.011	35.153	-0.008	-0.008	0.000	0.000	0.000	0.000
113	D	188	ALA	0	0.031	0.025	36.226	-0.010	-0.010	0.000	0.000	0.000	0.000
114	D	189	ILE	0	-0.007	-0.016	34.816	-0.010	-0.010	0.000	0.000	0.000	0.000
115	D	190	VAL	0	0.016	-0.006	30.570	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	191	SER	0	-0.056	-0.039	32.759	-0.012	-0.012	0.000	0.000	0.000	0.000
117	D	192	SER	0	-0.077	-0.039	34.470	-0.013	-0.013	0.000	0.000	0.000	0.000
118	D	193	LEU	0	-0.024	0.012	31.443	0.003	0.003	0.000	0.000	0.000	0.000
119	D	194	PRO	0	0.013	0.004	32.025	-0.018	-0.018	0.000	0.000	0.000	0.000
120	D	195	LYS	1	0.991	1.000	27.523	0.299	0.299	0.000	0.000	0.000	0.000
121	D	196	GLY	0	-0.014	0.002	27.431	0.008	0.008	0.000	0.000	0.000	0.000
122	D	197	SER	0	-0.065	-0.039	28.437	0.012	0.012	0.000	0.000	0.000	0.000
123	D	198	SER	0	-0.009	-0.015	28.831	-0.020	-0.020	0.000	0.000	0.000	0.000
124	D	199	LEU	0	-0.038	-0.017	29.235	0.009	0.009	0.000	0.000	0.000	0.000
125	D	200	LEU	0	-0.010	0.023	29.309	-0.002	-0.002	0.000	0.000	0.000	0.000
126	D	201	ILE	0	-0.019	-0.013	28.802	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	202	VAL	0	0.026	0.024	30.889	0.009	0.009	0.000	0.000	0.000	0.000
128	D	203	PHE	0	0.025	0.006	28.939	0.000	0.000	0.000	0.000	0.000	0.000
129	D	204	GLY	0	0.032	0.011	33.259	0.007	0.007	0.000	0.000	0.000	0.000
130	D	205	PRO	0	0.016	0.022	33.683	0.005	0.005	0.000	0.000	0.000	0.000
131	D	206	GLU	-1	-0.797	-0.918	33.611	0.143	0.143	0.000	0.000	0.000	0.000
132	D	207	GLY	0	-0.035	-0.014	36.229	0.000	0.000	0.000	0.000	0.000	0.000
133	D	208	GLY	0	0.007	0.010	37.538	-0.007	-0.007	0.000	0.000	0.000	0.000
134	D	209	LEU	0	0.038	0.021	36.784	0.006	0.006	0.000	0.000	0.000	0.000
135	D	210	THR	0	-0.086	-0.084	39.925	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	211	GLU	-1	-0.823	-0.917	43.667	0.025	0.025	0.000	0.000	0.000	0.000
137	D	212	ALA	0	0.017	0.015	46.277	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	213	GLU	-1	-0.827	-0.888	40.275	0.039	0.039	0.000	0.000	0.000	0.000
139	D	214	VAL	0	0.007	-0.014	41.194	-0.004	-0.004	0.000	0.000	0.000	0.000
140	D	215	GLU	-1	-0.948	-0.952	43.237	-0.004	-0.004	0.000	0.000	0.000	0.000
141	D	216	ARG	1	0.940	0.966	43.954	-0.016	-0.016	0.000	0.000	0.000	0.000
142	D	217	LEU	0	-0.033	-0.027	38.475	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	218	THR	0	-0.002	0.007	42.109	-0.007	-0.007	0.000	0.000	0.000	0.000
144	D	219	GLU	-1	-0.944	-0.968	44.190	-0.015	-0.015	0.000	0.000	0.000	0.000
145	D	220	GLN	0	-0.101	-0.051	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	221	ASP	-1	-0.929	-0.963	41.374	-0.057	-0.057	0.000	0.000	0.000	0.000
147	D	222	GLY	0	-0.060	-0.026	39.303	-0.007	-0.007	0.000	0.000	0.000	0.000
148	D	223	VAL	0	-0.028	-0.029	39.227	0.002	0.002	0.000	0.000	0.000	0.000
149	D	224	THR	0	-0.017	-0.023	38.912	-0.003	-0.003	0.000	0.000	0.000	0.000
150	D	225	CYS	0	-0.100	-0.037	36.903	-0.011	-0.011	0.000	0.000	0.000	0.000
151	D	226	GLY	0	0.103	0.071	37.611	0.006	0.006	0.000	0.000	0.000	0.000
152	D	227	LEU	0	-0.075	-0.048	32.394	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	228	GLY	0	-0.001	0.001	34.706	0.003	0.003	0.000	0.000	0.000	0.000
154	D	229	PRO	0	0.016	0.001	36.979	0.005	0.005	0.000	0.000	0.000	0.000
155	D	230	ARG	1	0.929	0.967	34.391	0.011	0.011	0.000	0.000	0.000	0.000
156	D	231	ILE	0	0.051	0.022	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	232	LEU	0	0.009	0.005	31.092	0.009	0.009	0.000	0.000	0.000	0.000
158	D	233	ARG	1	0.932	0.975	30.864	-0.119	-0.119	0.000	0.000	0.000	0.000
159	D	234	THR	0	-0.008	0.003	30.616	-0.002	-0.002	0.000	0.000	0.000	0.000
160	D	235	GLU	-1	-0.751	-0.891	26.526	0.138	0.138	0.000	0.000	0.000	0.000
161	D	236	THR	0	-0.028	-0.029	26.500	0.000	0.000	0.000	0.000	0.000	0.000
162	D	237	ALA	0	0.000	0.013	28.077	-0.017	-0.017	0.000	0.000	0.000	0.000
163	D	238	PRO	0	0.047	0.011	25.662	-0.019	-0.019	0.000	0.000	0.000	0.000
164	D	239	LEU	0	0.018	0.017	22.482	-0.021	-0.021	0.000	0.000	0.000	0.000
165	D	240	TYR	0	0.015	0.020	25.090	-0.028	-0.028	0.000	0.000	0.000	0.000
166	D	241	ALA	0	0.008	0.008	27.907	-0.019	-0.019	0.000	0.000	0.000	0.000
167	D	242	LEU	0	0.014	0.013	21.907	-0.016	-0.016	0.000	0.000	0.000	0.000
168	D	243	SER	0	0.003	-0.012	23.910	-0.031	-0.031	0.000	0.000	0.000	0.000
169	D	244	ALA	0	-0.038	-0.021	24.883	-0.021	-0.021	0.000	0.000	0.000	0.000
170	D	245	ILE	0	-0.009	-0.007	25.674	-0.012	-0.012	0.000	0.000	0.000	0.000
171	D	246	SER	0	0.003	-0.014	22.053	-0.008	-0.008	0.000	0.000	0.000	0.000
172	D	247	TYR	0	0.013	0.005	24.553	-0.011	-0.011	0.000	0.000	0.000	0.000
173	D	248	GLN	0	0.008	-0.006	26.731	-0.020	-0.020	0.000	0.000	0.000	0.000
174	D	249	THR	0	-0.077	-0.072	26.082	-0.013	-0.013	0.000	0.000	0.000	0.000
175	D	250	GLU	-1	-0.796	-0.874	20.916	-0.435	-0.435	0.000	0.000	0.000	0.000
176	D	251	LEU	0	-0.050	-0.017	22.086	-0.014	-0.014	0.000	0.000	0.000	0.000
177	D	252	LEU	0	-0.070	-0.019	25.762	0.015	0.015	0.000	0.000	0.000	0.000
178	D	253	ARG	1	0.853	0.970	25.624	0.235	0.235	0.000	0.000	0.000	0.000

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