FMO DATABASE

FMODB ID: MV83Z

Calculation Name: 1VHK-D-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 1VHK

Chain ID: D

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1899880.176841
FMO2-HF: Nuclear repulsion	1829466.815647
FMO2-HF: Total energy	-70413.361193
FMO2-MP2: Total energy	-70618.507245

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.
-7.264	-2.869	1.554	-2.254	-3.695	-0.005

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 : -0.021 / q_NPA : -0.013

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	0.028	0.009	2.530	-2.480	1.915	1.554	-2.254	-3.695	-0.005
4	D	5	PHE	0	-0.014	-0.003	5.970	-0.349	-0.349	0.000	0.000	0.000	0.000
5	D	6	ILE	0	-0.034	-0.015	9.693	0.331	0.331	0.000	0.000	0.000	0.000
6	D	43	CYM	-1	-0.918	-0.955	6.744	-2.796	-2.796	0.000	0.000	0.000	0.000
7	D	44	CYS	0	-0.052	-0.024	8.247	0.264	0.264	0.000	0.000	0.000	0.000
8	D	45	SER	0	0.025	0.033	10.942	0.187	0.187	0.000	0.000	0.000	0.000
9	D	46	GLN	0	-0.012	-0.022	14.290	0.017	0.017	0.000	0.000	0.000	0.000
10	D	47	ASP	-1	-0.891	-0.954	16.375	-0.515	-0.515	0.000	0.000	0.000	0.000
11	D	48	GLY	0	-0.040	-0.006	15.285	0.028	0.028	0.000	0.000	0.000	0.000
12	D	49	PHE	0	-0.081	-0.048	15.327	-0.004	-0.004	0.000	0.000	0.000	0.000
13	D	50	GLU	-1	-0.792	-0.870	9.220	-2.513	-2.513	0.000	0.000	0.000	0.000
14	D	51	ALA	0	-0.022	-0.001	8.720	0.035	0.035	0.000	0.000	0.000	0.000
15	D	73	GLU	-1	-0.978	-0.998	12.249	-1.399	-1.399	0.000	0.000	0.000	0.000
16	D	74	ASN	0	-0.032	-0.033	14.199	-0.006	-0.006	0.000	0.000	0.000	0.000
17	D	75	ARG	1	0.889	0.932	9.888	1.753	1.753	0.000	0.000	0.000	0.000
18	D	76	GLU	-1	-0.804	-0.858	15.593	-0.433	-0.433	0.000	0.000	0.000	0.000
19	D	77	LEU	0	0.044	0.031	18.210	0.016	0.016	0.000	0.000	0.000	0.000
20	D	78	PRO	0	-0.051	-0.028	21.529	0.008	0.008	0.000	0.000	0.000	0.000
21	D	79	ILE	0	-0.068	-0.029	24.517	0.005	0.005	0.000	0.000	0.000	0.000
22	D	80	LYS	1	0.981	0.996	24.447	0.233	0.233	0.000	0.000	0.000	0.000
23	D	81	VAL	0	0.045	0.017	24.461	0.022	0.022	0.000	0.000	0.000	0.000
24	D	82	TYR	0	-0.016	-0.020	24.743	0.010	0.010	0.000	0.000	0.000	0.000
25	D	83	ILE	0	0.026	-0.003	24.607	0.007	0.007	0.000	0.000	0.000	0.000
26	D	84	ALA	0	0.022	0.026	27.010	0.019	0.019	0.000	0.000	0.000	0.000
27	D	85	SER	0	0.001	-0.012	28.366	-0.003	-0.003	0.000	0.000	0.000	0.000
28	D	86	GLY	0	0.022	0.017	30.313	0.008	0.008	0.000	0.000	0.000	0.000
29	D	87	LEU	0	-0.024	-0.035	29.824	0.013	0.013	0.000	0.000	0.000	0.000
30	D	88	PRO	0	0.006	0.043	28.485	-0.005	-0.005	0.000	0.000	0.000	0.000
31	D	89	LYS	1	0.895	0.933	31.167	-0.163	-0.163	0.000	0.000	0.000	0.000
32	D	90	GLY	0	-0.033	-0.026	29.330	0.009	0.009	0.000	0.000	0.000	0.000
33	D	91	ASP	-1	-0.826	-0.914	23.744	0.385	0.385	0.000	0.000	0.000	0.000
34	D	92	LYS	1	0.861	0.944	24.271	-0.175	-0.175	0.000	0.000	0.000	0.000
35	D	93	LEU	0	0.042	0.010	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
36	D	94	GLU	-1	-0.873	-0.951	20.500	0.511	0.511	0.000	0.000	0.000	0.000
37	D	95	TRP	0	-0.015	-0.012	20.320	-0.006	-0.006	0.000	0.000	0.000	0.000
38	D	96	ILE	0	-0.015	0.002	21.205	-0.013	-0.013	0.000	0.000	0.000	0.000
39	D	97	ILE	0	-0.028	-0.002	18.440	-0.030	-0.030	0.000	0.000	0.000	0.000
40	D	98	GLN	0	0.024	0.019	14.769	-0.130	-0.130	0.000	0.000	0.000	0.000
41	D	99	LYS	1	0.954	0.970	16.954	-0.423	-0.423	0.000	0.000	0.000	0.000
42	D	100	GLY	0	0.045	0.020	19.096	-0.056	-0.056	0.000	0.000	0.000	0.000
43	D	101	THR	0	-0.047	-0.031	14.280	-0.069	-0.069	0.000	0.000	0.000	0.000
44	D	102	GLU	-1	-0.960	-0.965	14.357	0.148	0.148	0.000	0.000	0.000	0.000
45	D	103	LEU	0	-0.064	-0.032	15.563	-0.085	-0.085	0.000	0.000	0.000	0.000
46	D	104	GLY	0	0.062	0.041	18.026	-0.023	-0.023	0.000	0.000	0.000	0.000
47	D	105	ALA	0	-0.074	-0.023	19.352	-0.010	-0.010	0.000	0.000	0.000	0.000
48	D	106	HIS	0	-0.021	-0.008	19.715	0.009	0.009	0.000	0.000	0.000	0.000
49	D	107	ALA	0	0.000	-0.009	21.271	0.007	0.007	0.000	0.000	0.000	0.000
50	D	108	PHE	0	0.026	0.028	19.536	0.008	0.008	0.000	0.000	0.000	0.000
51	D	109	ILE	0	-0.015	-0.033	24.667	0.009	0.009	0.000	0.000	0.000	0.000
52	D	110	PRO	0	0.009	0.016	27.009	-0.003	-0.003	0.000	0.000	0.000	0.000
53	D	111	PHE	0	0.027	0.005	29.638	-0.006	-0.006	0.000	0.000	0.000	0.000
54	D	112	GLN	0	-0.029	-0.012	33.437	0.020	0.020	0.000	0.000	0.000	0.000
55	D	113	ALA	0	0.026	0.013	36.376	-0.010	-0.010	0.000	0.000	0.000	0.000
56	D	114	ALA	0	-0.029	-0.023	38.112	0.007	0.007	0.000	0.000	0.000	0.000
57	D	115	ARG	1	0.887	0.945	39.496	-0.064	-0.064	0.000	0.000	0.000	0.000
58	D	116	SER	0	-0.058	-0.037	34.679	0.005	0.005	0.000	0.000	0.000	0.000
59	D	117	VAL	0	-0.035	-0.007	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	128	LYS	1	1.009	1.006	24.410	-0.223	-0.223	0.000	0.000	0.000	0.000
61	D	129	ARG	1	0.943	0.985	23.138	-0.127	-0.127	0.000	0.000	0.000	0.000
62	D	130	GLU	-1	-0.883	-0.924	20.824	0.427	0.427	0.000	0.000	0.000	0.000
63	D	131	ARG	1	0.921	0.969	18.833	-0.548	-0.548	0.000	0.000	0.000	0.000
64	D	132	TRP	0	0.029	-0.011	18.601	0.031	0.031	0.000	0.000	0.000	0.000
65	D	133	THR	0	-0.022	-0.026	17.159	-0.026	-0.026	0.000	0.000	0.000	0.000
66	D	134	LYS	1	0.928	0.959	14.265	-1.086	-1.086	0.000	0.000	0.000	0.000
67	D	135	ILE	0	-0.034	-0.014	14.002	0.158	0.158	0.000	0.000	0.000	0.000
68	D	136	ALA	0	0.050	0.034	14.586	0.035	0.035	0.000	0.000	0.000	0.000
69	D	137	LYS	1	0.966	0.987	10.578	-0.633	-0.633	0.000	0.000	0.000	0.000
70	D	138	GLU	-1	-0.942	-0.961	9.210	1.688	1.688	0.000	0.000	0.000	0.000
71	D	139	ALA	0	0.048	0.008	9.991	0.059	0.059	0.000	0.000	0.000	0.000
72	D	140	ALA	0	-0.020	-0.005	11.424	-0.170	-0.170	0.000	0.000	0.000	0.000
73	D	141	GLU	-1	-0.935	-0.987	6.072	1.269	1.269	0.000	0.000	0.000	0.000
74	D	142	GLN	0	-0.013	-0.008	5.223	0.442	0.442	0.000	0.000	0.000	0.000
75	D	143	SER	0	-0.033	-0.022	7.846	-0.329	-0.329	0.000	0.000	0.000	0.000
76	D	144	TYR	0	-0.088	-0.038	4.872	-0.573	-0.573	0.000	0.000	0.000	0.000
77	D	145	ARG	1	0.804	0.874	9.421	0.322	0.322	0.000	0.000	0.000	0.000
78	D	146	ASN	0	-0.027	-0.026	11.181	-0.225	-0.225	0.000	0.000	0.000	0.000
79	D	147	GLU	-1	-0.917	-0.961	13.665	-0.231	-0.231	0.000	0.000	0.000	0.000
80	D	148	VAL	0	-0.019	-0.017	12.819	0.041	0.041	0.000	0.000	0.000	0.000
81	D	149	PRO	0	0.013	0.022	15.375	0.040	0.040	0.000	0.000	0.000	0.000
82	D	150	ARG	1	0.966	0.990	18.592	0.126	0.126	0.000	0.000	0.000	0.000
83	D	151	VAL	0	-0.003	-0.013	20.382	0.000	0.000	0.000	0.000	0.000	0.000
84	D	152	MET	0	-0.085	-0.041	22.916	0.009	0.009	0.000	0.000	0.000	0.000
85	D	153	ASP	-1	-0.858	-0.934	26.415	0.141	0.141	0.000	0.000	0.000	0.000
86	D	154	VAL	0	-0.048	-0.024	28.982	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	155	HIS	0	-0.045	-0.023	30.447	-0.019	-0.019	0.000	0.000	0.000	0.000
88	D	156	SER	0	0.023	0.005	34.022	0.005	0.005	0.000	0.000	0.000	0.000
89	D	157	PHE	0	0.082	0.025	37.471	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	158	GLN	0	0.042	0.011	39.205	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	159	GLN	0	-0.003	-0.007	36.288	0.001	0.001	0.000	0.000	0.000	0.000
92	D	160	LEU	0	-0.011	-0.004	33.469	-0.007	-0.007	0.000	0.000	0.000	0.000
93	D	161	LEU	0	0.039	0.005	36.391	-0.008	-0.008	0.000	0.000	0.000	0.000
94	D	162	GLN	0	-0.058	-0.009	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
95	D	163	ARG	1	0.940	0.972	31.361	0.001	0.001	0.000	0.000	0.000	0.000
96	D	164	MET	0	-0.037	-0.012	35.385	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	165	GLN	0	0.045	0.011	36.977	0.000	0.000	0.000	0.000	0.000	0.000
98	D	166	ASP	-1	-0.956	-0.957	34.289	-0.049	-0.049	0.000	0.000	0.000	0.000
99	D	167	PHE	0	-0.075	-0.053	29.680	-0.009	-0.009	0.000	0.000	0.000	0.000
100	D	168	ASP	-1	-0.853	-0.916	33.586	-0.120	-0.120	0.000	0.000	0.000	0.000
101	D	169	LYS	1	0.942	0.961	34.300	0.075	0.075	0.000	0.000	0.000	0.000
102	D	170	CYS	0	0.017	0.017	34.191	0.001	0.001	0.000	0.000	0.000	0.000
103	D	171	VAL	0	-0.012	0.006	33.699	0.001	0.001	0.000	0.000	0.000	0.000
104	D	172	VAL	0	0.023	0.001	34.844	0.007	0.007	0.000	0.000	0.000	0.000
105	D	173	ALA	0	-0.046	-0.029	33.668	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	174	TYR	0	-0.040	-0.038	35.794	0.011	0.011	0.000	0.000	0.000	0.000
107	D	175	GLU	-1	-0.930	-0.965	39.266	-0.008	-0.008	0.000	0.000	0.000	0.000
108	D	176	GLU	-1	-0.931	-0.958	41.964	0.002	0.002	0.000	0.000	0.000	0.000
109	D	184	SER	0	0.014	-0.002	38.879	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	185	ALA	0	0.070	0.026	40.158	-0.006	-0.006	0.000	0.000	0.000	0.000
111	D	186	PHE	0	0.058	0.029	30.521	-0.007	-0.007	0.000	0.000	0.000	0.000
112	D	187	SER	0	0.027	0.010	35.117	-0.007	-0.007	0.000	0.000	0.000	0.000
113	D	188	ALA	0	0.022	0.022	36.191	-0.010	-0.010	0.000	0.000	0.000	0.000
114	D	189	ILE	0	-0.003	-0.023	34.615	-0.009	-0.009	0.000	0.000	0.000	0.000
115	D	190	VAL	0	0.011	-0.007	30.641	-0.009	-0.009	0.000	0.000	0.000	0.000
116	D	191	SER	0	-0.055	-0.038	32.724	-0.013	-0.013	0.000	0.000	0.000	0.000
117	D	192	SER	0	-0.062	-0.023	34.471	-0.013	-0.013	0.000	0.000	0.000	0.000
118	D	193	LEU	0	-0.011	0.019	31.557	0.002	0.002	0.000	0.000	0.000	0.000
119	D	194	PRO	0	0.010	0.006	32.026	-0.017	-0.017	0.000	0.000	0.000	0.000
120	D	195	LYS	1	0.973	0.999	27.317	0.261	0.261	0.000	0.000	0.000	0.000
121	D	196	GLY	0	-0.024	0.002	27.429	0.006	0.006	0.000	0.000	0.000	0.000
122	D	197	SER	0	-0.042	-0.039	28.440	0.011	0.011	0.000	0.000	0.000	0.000
123	D	198	SER	0	0.000	-0.005	28.789	-0.013	-0.013	0.000	0.000	0.000	0.000
124	D	199	LEU	0	-0.028	-0.012	29.187	0.006	0.006	0.000	0.000	0.000	0.000
125	D	200	LEU	0	-0.013	0.023	29.270	0.001	0.001	0.000	0.000	0.000	0.000
126	D	201	ILE	0	-0.011	-0.011	28.612	-0.003	-0.003	0.000	0.000	0.000	0.000
127	D	202	VAL	0	0.019	0.021	30.855	0.011	0.011	0.000	0.000	0.000	0.000
128	D	203	PHE	0	0.015	0.004	28.883	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	204	GLY	0	0.018	0.011	33.229	0.007	0.007	0.000	0.000	0.000	0.000
130	D	205	PRO	0	0.022	0.032	33.612	0.006	0.006	0.000	0.000	0.000	0.000
131	D	206	GLU	-1	-0.790	-0.930	32.868	0.155	0.155	0.000	0.000	0.000	0.000
132	D	207	GLY	0	-0.048	-0.025	35.974	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	208	GLY	0	0.000	0.006	37.513	-0.008	-0.008	0.000	0.000	0.000	0.000
134	D	209	LEU	0	0.031	0.006	36.887	0.005	0.005	0.000	0.000	0.000	0.000
135	D	210	THR	0	-0.092	-0.064	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
136	D	211	GLU	-1	-0.797	-0.911	43.639	0.036	0.036	0.000	0.000	0.000	0.000
137	D	212	ALA	0	0.013	0.015	46.247	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	213	GLU	-1	-0.869	-0.914	40.543	0.057	0.057	0.000	0.000	0.000	0.000
139	D	214	VAL	0	0.031	-0.002	41.129	-0.004	-0.004	0.000	0.000	0.000	0.000
140	D	215	GLU	-1	-0.938	-0.944	43.205	0.007	0.007	0.000	0.000	0.000	0.000
141	D	216	ARG	1	0.956	0.965	43.843	-0.031	-0.031	0.000	0.000	0.000	0.000
142	D	217	LEU	0	-0.030	-0.025	38.533	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	218	THR	0	-0.013	0.005	42.074	-0.007	-0.007	0.000	0.000	0.000	0.000
144	D	219	GLU	-1	-0.983	-0.986	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	220	GLN	0	-0.084	-0.039	41.185	-0.003	-0.003	0.000	0.000	0.000	0.000
146	D	221	ASP	-1	-0.935	-0.962	41.336	-0.039	-0.039	0.000	0.000	0.000	0.000
147	D	222	GLY	0	-0.066	-0.030	39.265	-0.006	-0.006	0.000	0.000	0.000	0.000
148	D	223	VAL	0	-0.018	-0.027	39.180	0.001	0.001	0.000	0.000	0.000	0.000
149	D	224	THR	0	0.002	0.015	38.876	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	225	CYS	0	-0.090	-0.026	36.911	-0.011	-0.011	0.000	0.000	0.000	0.000
151	D	226	GLY	0	0.097	0.070	37.580	0.007	0.007	0.000	0.000	0.000	0.000
152	D	227	LEU	0	-0.065	-0.048	32.139	-0.008	-0.008	0.000	0.000	0.000	0.000
153	D	228	GLY	0	-0.009	-0.002	34.679	0.004	0.004	0.000	0.000	0.000	0.000
154	D	229	PRO	0	0.030	0.012	36.952	0.005	0.005	0.000	0.000	0.000	0.000
155	D	230	ARG	1	0.923	0.960	34.574	-0.006	-0.006	0.000	0.000	0.000	0.000
156	D	231	ILE	0	0.068	0.032	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	232	LEU	0	-0.006	0.000	31.711	0.009	0.009	0.000	0.000	0.000	0.000
158	D	233	ARG	1	0.936	0.968	30.826	-0.133	-0.133	0.000	0.000	0.000	0.000
159	D	234	THR	0	-0.018	-0.003	30.352	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	235	GLU	-1	-0.813	-0.932	26.131	0.164	0.164	0.000	0.000	0.000	0.000
161	D	236	THR	0	-0.063	-0.041	26.406	0.003	0.003	0.000	0.000	0.000	0.000
162	D	237	ALA	0	0.005	0.016	28.052	-0.015	-0.015	0.000	0.000	0.000	0.000
163	D	238	PRO	0	0.039	0.006	25.710	-0.019	-0.019	0.000	0.000	0.000	0.000
164	D	239	LEU	0	0.016	0.015	22.355	-0.017	-0.017	0.000	0.000	0.000	0.000
165	D	240	TYR	0	0.011	0.012	25.063	-0.029	-0.029	0.000	0.000	0.000	0.000
166	D	241	ALA	0	0.009	0.001	27.880	-0.020	-0.020	0.000	0.000	0.000	0.000
167	D	242	LEU	0	0.011	0.013	22.022	-0.017	-0.017	0.000	0.000	0.000	0.000
168	D	243	SER	0	0.021	0.005	23.888	-0.031	-0.031	0.000	0.000	0.000	0.000
169	D	244	ALA	0	-0.041	-0.020	24.853	-0.021	-0.021	0.000	0.000	0.000	0.000
170	D	245	ILE	0	-0.004	-0.005	25.428	-0.014	-0.014	0.000	0.000	0.000	0.000
171	D	246	SER	0	0.029	0.031	22.308	-0.005	-0.005	0.000	0.000	0.000	0.000
172	D	247	TYR	0	0.014	0.010	24.530	-0.017	-0.017	0.000	0.000	0.000	0.000
173	D	248	GLN	0	-0.026	-0.022	26.730	-0.026	-0.026	0.000	0.000	0.000	0.000
174	D	249	THR	0	-0.084	-0.079	25.867	-0.015	-0.015	0.000	0.000	0.000	0.000
175	D	250	GLU	-1	-0.819	-0.924	20.791	-0.374	-0.374	0.000	0.000	0.000	0.000
176	D	251	LEU	0	-0.047	-0.019	22.136	-0.016	-0.016	0.000	0.000	0.000	0.000
177	D	252	LEU	0	-0.052	-0.009	25.761	0.012	0.012	0.000	0.000	0.000	0.000
178	D	253	ARG	1	0.849	0.969	25.679	0.206	0.206	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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