FMO DATABASE

FMODB ID: 6N76Z

Calculation Name: 1VHK-B-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: B

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2278038.504117
FMO2-HF: Nuclear repulsion	2197842.793925
FMO2-HF: Total energy	-80195.710192
FMO2-MP2: Total energy	-80428.238266

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(B:2:GLN)

Summations of interaction energy for fragment #1(B: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.
-10.199	-4.45	6.975	-4.638	-8.085	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.000

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	B	4	TYR	0	0.026	0.015	2.505	-8.043	-2.819	3.802	-3.448	-5.578	-0.003
4	B	5	PHE	0	-0.002	-0.001	6.000	-0.417	-0.417	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.057	-0.034	9.337	0.302	0.302	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.887	-0.961	11.833	0.016	0.016	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.075	-0.018	14.703	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	9	THR	0	-0.029	-0.030	16.014	-0.067	-0.067	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.837	0.917	17.702	0.371	0.371	0.000	0.000	0.000	0.000
10	B	40	GLN	0	-0.030	-0.024	6.205	0.346	0.346	0.000	0.000	0.000	0.000
11	B	41	ILE	0	-0.024	-0.004	1.975	-0.643	-1.099	3.171	-0.960	-1.755	0.000
12	B	42	ILE	0	-0.005	-0.009	3.510	0.403	1.164	0.005	-0.210	-0.557	0.000
13	B	43	CYS	0	-0.038	-0.007	5.336	0.081	0.082	-0.001	-0.009	0.009	0.000
14	B	44	CYS	0	0.003	0.010	8.083	-0.050	-0.050	0.000	0.000	0.000	0.000
15	B	45	SER	0	-0.029	-0.032	10.946	0.185	0.185	0.000	0.000	0.000	0.000
16	B	46	GLN	0	0.098	0.055	14.124	0.000	0.000	0.000	0.000	0.000	0.000
17	B	47	ASP	-1	-0.815	-0.857	16.418	-0.374	-0.374	0.000	0.000	0.000	0.000
18	B	48	GLY	0	0.005	0.017	15.433	0.004	0.004	0.000	0.000	0.000	0.000
19	B	49	PHE	0	-0.025	-0.026	15.467	-0.051	-0.051	0.000	0.000	0.000	0.000
20	B	50	GLU	-1	-0.708	-0.848	8.774	-2.488	-2.488	0.000	0.000	0.000	0.000
21	B	51	ALA	0	0.003	-0.014	10.132	0.149	0.149	0.000	0.000	0.000	0.000
22	B	52	LYS	1	0.936	0.983	7.042	1.979	1.979	0.000	0.000	0.000	0.000
23	B	53	CYS	0	-0.019	0.010	7.555	0.437	0.437	0.000	0.000	0.000	0.000
24	B	65	CYS	0	-0.027	-0.037	8.979	0.020	0.020	0.000	0.000	0.000	0.000
25	B	66	LEU	0	0.018	0.012	11.717	0.060	0.060	0.000	0.000	0.000	0.000
26	B	67	VAL	0	0.023	0.009	11.874	-0.158	-0.158	0.000	0.000	0.000	0.000
27	B	68	ILE	0	-0.046	-0.019	10.891	0.114	0.114	0.000	0.000	0.000	0.000
28	B	69	GLU	-1	-0.927	-0.978	11.747	-1.159	-1.159	0.000	0.000	0.000	0.000
29	B	70	TRP	0	-0.033	-0.004	12.285	-0.217	-0.217	0.000	0.000	0.000	0.000
30	B	71	THR	0	0.032	0.008	9.934	0.149	0.149	0.000	0.000	0.000	0.000
31	B	72	ASN	0	-0.049	-0.026	13.303	0.114	0.114	0.000	0.000	0.000	0.000
32	B	73	GLU	-1	-0.935	-0.937	11.456	-1.434	-1.434	0.000	0.000	0.000	0.000
33	B	74	ASN	0	-0.040	-0.033	14.253	-0.032	-0.032	0.000	0.000	0.000	0.000
34	B	75	ARG	1	0.842	0.895	9.939	1.645	1.645	0.000	0.000	0.000	0.000
35	B	76	GLU	-1	-0.763	-0.841	15.547	-0.451	-0.451	0.000	0.000	0.000	0.000
36	B	77	LEU	0	0.030	0.028	18.164	0.010	0.010	0.000	0.000	0.000	0.000
37	B	78	PRO	0	-0.085	-0.043	21.404	0.022	0.022	0.000	0.000	0.000	0.000
38	B	79	ILE	0	-0.034	-0.018	24.420	0.021	0.021	0.000	0.000	0.000	0.000
39	B	80	LYS	1	0.919	0.964	24.560	0.201	0.201	0.000	0.000	0.000	0.000
40	B	81	VAL	0	0.029	0.022	24.488	0.022	0.022	0.000	0.000	0.000	0.000
41	B	82	TYR	0	-0.006	-0.011	24.688	0.010	0.010	0.000	0.000	0.000	0.000
42	B	83	ILE	0	0.017	0.006	24.343	0.005	0.005	0.000	0.000	0.000	0.000
43	B	84	ALA	0	0.047	0.032	26.985	0.019	0.019	0.000	0.000	0.000	0.000
44	B	85	SER	0	-0.038	-0.028	27.969	0.000	0.000	0.000	0.000	0.000	0.000
45	B	86	GLY	0	0.004	0.007	30.422	0.010	0.010	0.000	0.000	0.000	0.000
46	B	87	LEU	0	-0.006	-0.012	29.672	0.005	0.005	0.000	0.000	0.000	0.000
47	B	88	PRO	0	0.004	0.048	28.394	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	89	LYS	1	0.931	0.951	30.906	-0.080	-0.080	0.000	0.000	0.000	0.000
49	B	90	GLY	0	-0.029	-0.018	28.949	0.001	0.001	0.000	0.000	0.000	0.000
50	B	91	ASP	-1	-0.846	-0.918	23.442	0.286	0.286	0.000	0.000	0.000	0.000
51	B	92	LYS	1	0.836	0.902	23.888	-0.094	-0.094	0.000	0.000	0.000	0.000
52	B	93	LEU	0	0.041	0.011	24.540	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	94	GLU	-1	-0.924	-0.977	20.408	0.387	0.387	0.000	0.000	0.000	0.000
54	B	95	TRP	0	-0.005	-0.006	19.946	-0.019	-0.019	0.000	0.000	0.000	0.000
55	B	96	ILE	0	0.005	0.003	20.404	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	97	ILE	0	-0.029	0.000	18.287	-0.035	-0.035	0.000	0.000	0.000	0.000
57	B	98	GLN	0	0.049	0.037	13.941	-0.113	-0.113	0.000	0.000	0.000	0.000
58	B	99	LYS	1	0.920	0.949	16.331	-0.144	-0.144	0.000	0.000	0.000	0.000
59	B	100	GLY	0	0.040	0.019	18.547	-0.056	-0.056	0.000	0.000	0.000	0.000
60	B	101	THR	0	-0.060	-0.032	14.382	-0.041	-0.041	0.000	0.000	0.000	0.000
61	B	102	GLU	-1	-0.929	-0.944	14.210	-0.221	-0.221	0.000	0.000	0.000	0.000
62	B	103	LEU	0	-0.059	-0.028	15.447	-0.071	-0.071	0.000	0.000	0.000	0.000
63	B	104	GLY	0	0.078	0.037	17.840	0.003	0.003	0.000	0.000	0.000	0.000
64	B	105	ALA	0	-0.062	-0.028	19.243	0.011	0.011	0.000	0.000	0.000	0.000
65	B	106	HIS	0	-0.052	-0.022	19.748	0.009	0.009	0.000	0.000	0.000	0.000
66	B	107	ALA	0	0.003	-0.012	21.690	0.019	0.019	0.000	0.000	0.000	0.000
67	B	108	PHE	0	-0.010	0.017	19.500	0.000	0.000	0.000	0.000	0.000	0.000
68	B	109	ILE	0	-0.012	-0.040	24.743	0.014	0.014	0.000	0.000	0.000	0.000
69	B	110	PRO	0	0.014	0.027	26.819	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	111	PHE	0	0.020	0.001	29.529	0.000	0.000	0.000	0.000	0.000	0.000
71	B	112	GLN	0	0.006	-0.012	33.341	0.014	0.014	0.000	0.000	0.000	0.000
72	B	113	ALA	0	0.017	0.014	36.261	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	114	ALA	0	0.000	-0.007	37.909	0.007	0.007	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.852	0.928	39.142	-0.023	-0.023	0.000	0.000	0.000	0.000
75	B	116	SER	0	-0.062	-0.063	34.601	0.002	0.002	0.000	0.000	0.000	0.000
76	B	117	VAL	0	-0.051	-0.019	36.386	0.000	0.000	0.000	0.000	0.000	0.000
77	B	118	VAL	0	-0.020	-0.003	32.259	0.012	0.012	0.000	0.000	0.000	0.000
78	B	129	ARG	1	0.902	0.946	22.349	-0.213	-0.213	0.000	0.000	0.000	0.000
79	B	130	GLU	-1	-0.805	-0.917	21.220	0.324	0.324	0.000	0.000	0.000	0.000
80	B	131	ARG	1	0.870	0.942	18.828	-0.410	-0.410	0.000	0.000	0.000	0.000
81	B	132	TRP	0	0.032	-0.001	18.206	0.046	0.046	0.000	0.000	0.000	0.000
82	B	133	THR	0	0.077	0.050	17.813	-0.034	-0.034	0.000	0.000	0.000	0.000
83	B	134	LYS	1	0.943	0.982	13.792	-0.846	-0.846	0.000	0.000	0.000	0.000
84	B	135	ILE	0	-0.031	-0.019	13.897	0.107	0.107	0.000	0.000	0.000	0.000
85	B	136	ALA	0	0.029	0.022	14.681	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	137	LYS	1	0.981	0.989	10.617	-1.054	-1.054	0.000	0.000	0.000	0.000
87	B	138	GLU	-1	-0.934	-0.961	8.753	1.135	1.135	0.000	0.000	0.000	0.000
88	B	139	ALA	0	0.040	0.017	9.759	-0.083	-0.083	0.000	0.000	0.000	0.000
89	B	140	ALA	0	-0.022	-0.010	11.247	-0.210	-0.210	0.000	0.000	0.000	0.000
90	B	141	GLU	-1	-0.986	-1.001	6.328	1.728	1.728	0.000	0.000	0.000	0.000
91	B	142	GLN	0	-0.011	-0.009	5.080	-0.331	-0.250	-0.001	0.000	-0.079	0.000
92	B	143	SER	0	-0.034	-0.024	7.559	-0.371	-0.371	0.000	0.000	0.000	0.000
93	B	144	TYR	0	-0.088	-0.048	4.347	-0.908	-0.770	-0.001	-0.011	-0.125	0.000
94	B	145	ARG	1	0.799	0.880	9.295	0.440	0.440	0.000	0.000	0.000	0.000
95	B	146	ASN	0	-0.064	-0.042	11.277	-0.200	-0.200	0.000	0.000	0.000	0.000
96	B	147	GLU	-1	-0.865	-0.941	13.674	-0.166	-0.166	0.000	0.000	0.000	0.000
97	B	148	VAL	0	-0.011	-0.001	13.066	0.014	0.014	0.000	0.000	0.000	0.000
98	B	149	PRO	0	0.039	0.050	15.492	0.022	0.022	0.000	0.000	0.000	0.000
99	B	150	ARG	1	0.992	0.985	18.716	0.069	0.069	0.000	0.000	0.000	0.000
100	B	151	VAL	0	-0.060	-0.032	20.839	-0.018	-0.018	0.000	0.000	0.000	0.000
101	B	152	MET	0	-0.057	-0.028	23.420	0.017	0.017	0.000	0.000	0.000	0.000
102	B	153	ASP	-1	-0.852	-0.930	26.934	0.147	0.147	0.000	0.000	0.000	0.000
103	B	154	VAL	0	-0.050	-0.009	29.447	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	155	HIS	0	-0.037	-0.021	30.829	-0.013	-0.013	0.000	0.000	0.000	0.000
105	B	156	SER	0	0.009	-0.010	34.280	0.001	0.001	0.000	0.000	0.000	0.000
106	B	157	PHE	0	0.064	0.013	37.318	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	158	GLN	0	0.007	-0.008	39.119	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	159	GLN	0	0.051	0.039	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	160	LEU	0	-0.014	0.001	33.629	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	161	LEU	0	0.036	0.002	36.487	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	162	GLN	0	-0.052	-0.025	39.222	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	163	ARG	1	0.943	0.980	30.635	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	164	MET	0	-0.034	-0.015	35.568	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	165	GLN	0	-0.005	0.003	37.055	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	166	ASP	-1	-0.924	-0.948	33.823	-0.041	-0.041	0.000	0.000	0.000	0.000
116	B	167	PHE	0	-0.122	-0.062	29.801	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	168	ASP	-1	-0.757	-0.865	33.169	-0.119	-0.119	0.000	0.000	0.000	0.000
118	B	169	LYS	1	0.920	0.954	34.267	0.080	0.080	0.000	0.000	0.000	0.000
119	B	170	CYS	0	0.026	0.028	34.139	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	171	VAL	0	0.002	0.003	33.821	0.001	0.001	0.000	0.000	0.000	0.000
121	B	172	VAL	0	0.006	-0.003	34.910	0.006	0.006	0.000	0.000	0.000	0.000
122	B	173	ALA	0	-0.040	-0.021	33.665	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	174	TYR	0	-0.028	-0.025	35.760	0.011	0.011	0.000	0.000	0.000	0.000
124	B	175	GLU	-1	-0.890	-0.952	39.202	-0.049	-0.049	0.000	0.000	0.000	0.000
125	B	176	GLU	-1	-0.850	-0.933	42.036	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	177	SER	0	-0.058	-0.022	45.627	0.000	0.000	0.000	0.000	0.000	0.000
127	B	178	SER	0	-0.024	-0.024	44.647	0.000	0.000	0.000	0.000	0.000	0.000
128	B	179	LYS	1	0.847	0.946	38.233	0.035	0.035	0.000	0.000	0.000	0.000
129	B	180	GLN	0	-0.029	-0.054	41.226	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	181	GLY	0	-0.015	-0.006	39.744	0.001	0.001	0.000	0.000	0.000	0.000
131	B	182	GLU	-1	-0.903	-0.939	40.753	-0.060	-0.060	0.000	0.000	0.000	0.000
132	B	183	ILE	0	0.018	0.015	43.042	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	184	SER	0	-0.025	0.009	38.012	0.000	0.000	0.000	0.000	0.000	0.000
134	B	185	ALA	0	0.064	0.027	39.896	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	186	PHE	0	0.013	-0.005	30.257	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	187	SER	0	0.026	-0.007	34.396	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	188	ALA	0	0.007	0.013	35.452	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	189	ILE	0	0.010	-0.001	34.560	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	190	VAL	0	0.008	0.000	29.956	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	191	SER	0	-0.056	-0.029	32.098	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	192	SER	0	-0.045	-0.018	33.926	-0.007	-0.007	0.000	0.000	0.000	0.000
142	B	193	LEU	0	-0.034	0.007	31.386	0.005	0.005	0.000	0.000	0.000	0.000
143	B	194	PRO	0	-0.003	0.005	31.984	-0.016	-0.016	0.000	0.000	0.000	0.000
144	B	195	LYS	1	0.963	0.966	25.885	0.316	0.316	0.000	0.000	0.000	0.000
145	B	196	GLY	0	-0.020	-0.006	27.412	0.007	0.007	0.000	0.000	0.000	0.000
146	B	197	SER	0	-0.019	0.004	28.418	0.012	0.012	0.000	0.000	0.000	0.000
147	B	198	SER	0	-0.008	-0.012	28.883	-0.016	-0.016	0.000	0.000	0.000	0.000
148	B	199	LEU	0	-0.042	-0.029	29.179	0.008	0.008	0.000	0.000	0.000	0.000
149	B	200	LEU	0	0.004	0.024	29.261	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	201	ILE	0	-0.007	-0.004	28.891	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	202	VAL	0	-0.007	-0.009	30.946	0.010	0.010	0.000	0.000	0.000	0.000
152	B	203	PHE	0	0.040	0.008	28.947	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	204	GLY	0	0.027	0.022	33.160	0.010	0.010	0.000	0.000	0.000	0.000
154	B	205	PRO	0	0.050	0.048	33.175	0.000	0.000	0.000	0.000	0.000	0.000
155	B	206	GLU	-1	-0.808	-0.919	32.065	0.084	0.084	0.000	0.000	0.000	0.000
156	B	207	GLY	0	-0.032	-0.018	35.267	0.002	0.002	0.000	0.000	0.000	0.000
157	B	208	GLY	0	-0.012	-0.007	37.351	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	209	LEU	0	0.002	-0.001	36.706	0.006	0.006	0.000	0.000	0.000	0.000
159	B	210	THR	0	-0.060	-0.014	39.673	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	211	GLU	-1	-0.797	-0.910	43.367	0.008	0.008	0.000	0.000	0.000	0.000
161	B	212	ALA	0	0.052	0.014	46.018	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	213	GLU	-1	-0.868	-0.938	40.754	0.028	0.028	0.000	0.000	0.000	0.000
163	B	214	VAL	0	0.001	-0.005	41.659	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	215	GLU	-1	-0.934	-0.955	43.099	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	216	ARG	1	0.984	0.991	44.219	-0.016	-0.016	0.000	0.000	0.000	0.000
166	B	217	LEU	0	-0.069	-0.048	38.065	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	218	THR	0	-0.030	-0.011	41.840	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	219	GLU	-1	-0.951	-0.981	44.144	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	220	GLN	0	-0.047	-0.017	41.659	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	221	ASP	-1	-0.887	-0.935	41.609	-0.047	-0.047	0.000	0.000	0.000	0.000
171	B	222	GLY	0	-0.118	-0.056	39.135	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	223	VAL	0	-0.013	-0.020	38.974	0.001	0.001	0.000	0.000	0.000	0.000
173	B	224	THR	0	0.015	0.016	38.812	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	225	CYS	0	-0.068	-0.018	36.710	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	226	GLY	0	0.058	0.037	37.283	0.004	0.004	0.000	0.000	0.000	0.000
176	B	227	LEU	0	-0.016	-0.019	31.857	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	228	GLY	0	0.022	0.024	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	229	PRO	0	0.050	0.019	36.732	0.007	0.007	0.000	0.000	0.000	0.000
179	B	230	ARG	1	0.944	0.967	33.753	0.071	0.071	0.000	0.000	0.000	0.000
180	B	231	ILE	0	-0.002	-0.006	36.081	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	232	LEU	0	0.003	0.015	31.044	0.004	0.004	0.000	0.000	0.000	0.000
182	B	233	ARG	1	0.945	0.968	30.196	-0.034	-0.034	0.000	0.000	0.000	0.000
183	B	234	THR	0	-0.005	-0.005	29.953	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	235	GLU	-1	-0.822	-0.928	25.508	0.060	0.060	0.000	0.000	0.000	0.000
185	B	236	THR	0	-0.057	-0.033	25.844	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	237	ALA	0	-0.003	0.008	27.376	-0.017	-0.017	0.000	0.000	0.000	0.000
187	B	238	PRO	0	0.060	0.019	25.479	-0.018	-0.018	0.000	0.000	0.000	0.000
188	B	239	LEU	0	0.022	0.009	22.031	-0.020	-0.020	0.000	0.000	0.000	0.000
189	B	240	TYR	0	-0.017	-0.004	24.750	-0.028	-0.028	0.000	0.000	0.000	0.000
190	B	241	ALA	0	0.009	0.007	27.603	-0.017	-0.017	0.000	0.000	0.000	0.000
191	B	242	LEU	0	0.020	0.012	21.802	-0.007	-0.007	0.000	0.000	0.000	0.000
192	B	243	SER	0	0.024	0.017	23.479	-0.038	-0.038	0.000	0.000	0.000	0.000
193	B	244	ALA	0	-0.046	-0.022	24.492	-0.018	-0.018	0.000	0.000	0.000	0.000
194	B	245	ILE	0	-0.020	-0.014	25.382	-0.010	-0.010	0.000	0.000	0.000	0.000
195	B	246	SER	0	0.021	0.011	21.399	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	247	TYR	0	0.022	0.014	23.825	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	248	GLN	0	-0.023	-0.019	26.115	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	249	THR	0	-0.071	-0.068	25.474	-0.012	-0.012	0.000	0.000	0.000	0.000
199	B	250	GLU	-1	-0.819	-0.914	20.601	-0.447	-0.447	0.000	0.000	0.000	0.000
200	B	251	LEU	0	-0.057	-0.024	21.744	-0.018	-0.018	0.000	0.000	0.000	0.000
201	B	252	LEU	0	-0.053	-0.009	25.256	0.011	0.011	0.000	0.000	0.000	0.000
202	B	253	ARG	1	0.891	0.978	25.538	0.240	0.240	0.000	0.000	0.000	0.000

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