FMO DATABASE

FMODB ID: N18VQ

Calculation Name: 1TUE-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUE

Chain ID: B

ChEMBL ID:

UniProt ID: P06789

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2098839.39304
FMO2-HF: Nuclear repulsion	2018240.559063
FMO2-HF: Total energy	-80598.833977
FMO2-MP2: Total energy	-80831.334656

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:0:HIS)

Summations of interaction energy for fragment #1(B:0:HIS)

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.
-34.703	-29.905	9.116	-5.891	-8.023	-0.058

Interaction energy analysis for fragmet #1(B:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.050

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	2	GLN	0	-0.002	-0.004	2.921	-4.516	-0.699	1.518	-1.733	-3.602	-0.001
4	B	3	THR	0	-0.001	0.007	3.091	4.816	5.370	0.014	-0.096	-0.473	0.000
5	B	4	PRO	0	0.070	0.012	5.065	0.083	0.132	-0.001	0.000	-0.047	0.000
6	B	5	LYS	1	0.952	0.967	7.822	3.000	3.000	0.000	0.000	0.000	0.000
7	B	6	GLU	-1	-0.826	-0.908	1.909	-37.353	-36.975	7.585	-4.062	-3.901	-0.057
8	B	7	THR	0	0.009	0.014	6.062	0.846	0.846	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.046	-0.035	8.189	0.663	0.663	0.000	0.000	0.000	0.000
10	B	9	SER	0	-0.070	-0.091	8.595	0.369	0.369	0.000	0.000	0.000	0.000
11	B	10	GLU	-1	-0.830	-0.889	7.274	-2.866	-2.866	0.000	0.000	0.000	0.000
12	B	11	ARG	1	0.909	0.946	9.978	2.185	2.185	0.000	0.000	0.000	0.000
13	B	12	LEU	0	-0.014	-0.007	13.094	0.212	0.212	0.000	0.000	0.000	0.000
14	B	13	SER	0	0.023	0.002	12.927	0.166	0.166	0.000	0.000	0.000	0.000
15	B	14	ALA	0	0.035	0.039	14.382	0.151	0.151	0.000	0.000	0.000	0.000
16	B	15	LEU	0	-0.087	-0.045	16.060	0.145	0.145	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.041	-0.049	18.190	0.028	0.028	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.886	-0.925	17.420	-0.878	-0.878	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.949	0.974	19.050	0.847	0.847	0.000	0.000	0.000	0.000
20	B	19	ILE	0	-0.057	-0.028	22.063	0.063	0.063	0.000	0.000	0.000	0.000
21	B	20	ILE	0	0.013	-0.005	22.899	0.052	0.052	0.000	0.000	0.000	0.000
22	B	21	ASP	-1	-0.830	-0.899	23.254	-0.505	-0.505	0.000	0.000	0.000	0.000
23	B	22	HIS	0	-0.138	-0.075	26.076	0.061	0.061	0.000	0.000	0.000	0.000
24	B	23	TYR	0	-0.091	-0.072	27.412	0.020	0.020	0.000	0.000	0.000	0.000
25	B	24	GLU	-1	-0.968	-0.973	27.033	-0.395	-0.395	0.000	0.000	0.000	0.000
26	B	25	ASN	0	-0.073	-0.043	28.477	0.036	0.036	0.000	0.000	0.000	0.000
27	B	26	ASP	-1	-0.952	-0.961	31.946	-0.248	-0.248	0.000	0.000	0.000	0.000
28	B	27	SER	0	-0.063	-0.048	33.364	0.028	0.028	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.959	0.969	35.191	0.207	0.207	0.000	0.000	0.000	0.000
30	B	29	ASP	-1	-0.855	-0.909	35.462	-0.234	-0.234	0.000	0.000	0.000	0.000
31	B	30	ILE	0	0.073	0.026	35.760	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	31	ASP	-1	-0.919	-0.967	33.732	-0.271	-0.271	0.000	0.000	0.000	0.000
33	B	32	SER	0	-0.067	-0.027	31.429	-0.025	-0.025	0.000	0.000	0.000	0.000
34	B	33	GLN	0	0.066	0.037	30.988	-0.051	-0.051	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.031	-0.009	31.353	-0.027	-0.027	0.000	0.000	0.000	0.000
36	B	35	GLN	0	0.002	-0.003	26.382	-0.061	-0.061	0.000	0.000	0.000	0.000
37	B	36	TYR	0	0.053	0.059	27.202	-0.056	-0.056	0.000	0.000	0.000	0.000
38	B	37	TRP	0	0.043	0.002	27.447	-0.061	-0.061	0.000	0.000	0.000	0.000
39	B	38	GLN	0	-0.063	-0.034	26.161	-0.041	-0.041	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.011	0.001	22.051	-0.062	-0.062	0.000	0.000	0.000	0.000
41	B	40	ILE	0	0.067	0.050	23.041	-0.075	-0.075	0.000	0.000	0.000	0.000
42	B	41	ARG	1	0.857	0.923	24.793	0.456	0.456	0.000	0.000	0.000	0.000
43	B	42	TRP	0	-0.036	-0.019	20.356	-0.049	-0.049	0.000	0.000	0.000	0.000
44	B	43	GLU	-1	-0.854	-0.918	19.992	-0.923	-0.923	0.000	0.000	0.000	0.000
45	B	44	ASN	0	-0.032	-0.041	20.196	-0.084	-0.084	0.000	0.000	0.000	0.000
46	B	45	ALA	0	-0.014	0.002	21.159	-0.011	-0.011	0.000	0.000	0.000	0.000
47	B	46	ILE	0	-0.015	-0.005	15.269	-0.060	-0.060	0.000	0.000	0.000	0.000
48	B	47	PHE	0	0.031	0.005	17.010	-0.130	-0.130	0.000	0.000	0.000	0.000
49	B	48	PHE	0	-0.030	-0.011	19.009	0.025	0.025	0.000	0.000	0.000	0.000
50	B	49	ALA	0	0.054	0.020	16.769	0.005	0.005	0.000	0.000	0.000	0.000
51	B	50	ALA	0	0.012	0.016	14.922	-0.080	-0.080	0.000	0.000	0.000	0.000
52	B	51	ARG	1	0.845	0.915	15.906	0.809	0.809	0.000	0.000	0.000	0.000
53	B	52	GLU	-1	-0.966	-0.988	18.831	-0.787	-0.787	0.000	0.000	0.000	0.000
54	B	53	HIS	0	-0.094	-0.043	13.571	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	54	GLY	0	-0.015	-0.001	14.713	-0.127	-0.127	0.000	0.000	0.000	0.000
56	B	55	ILE	0	-0.078	-0.030	11.534	-0.108	-0.108	0.000	0.000	0.000	0.000
57	B	56	GLN	0	0.000	-0.001	14.934	0.079	0.079	0.000	0.000	0.000	0.000
58	B	57	THR	0	-0.022	-0.019	15.300	0.043	0.043	0.000	0.000	0.000	0.000
59	B	58	LEU	0	0.024	-0.005	11.412	-0.318	-0.318	0.000	0.000	0.000	0.000
60	B	59	ASN	0	0.042	0.078	11.615	-0.159	-0.159	0.000	0.000	0.000	0.000
61	B	60	HIS	0	0.005	-0.004	13.614	0.202	0.202	0.000	0.000	0.000	0.000
62	B	61	GLN	0	-0.010	0.015	16.320	0.223	0.223	0.000	0.000	0.000	0.000
63	B	62	VAL	0	0.015	0.000	17.593	-0.114	-0.114	0.000	0.000	0.000	0.000
64	B	63	VAL	0	-0.012	0.013	16.613	0.042	0.042	0.000	0.000	0.000	0.000
65	B	64	PRO	0	0.037	0.034	19.668	0.079	0.079	0.000	0.000	0.000	0.000
66	B	65	ALA	0	0.031	0.020	22.851	-0.037	-0.037	0.000	0.000	0.000	0.000
67	B	66	TYR	0	0.075	0.013	21.672	0.024	0.024	0.000	0.000	0.000	0.000
68	B	67	ASN	0	-0.008	-0.015	25.761	-0.019	-0.019	0.000	0.000	0.000	0.000
69	B	68	ILE	0	0.015	0.016	26.667	0.023	0.023	0.000	0.000	0.000	0.000
70	B	69	SER	0	0.051	0.018	23.232	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	70	LYS	1	0.939	0.972	25.558	0.517	0.517	0.000	0.000	0.000	0.000
72	B	71	SER	0	-0.023	-0.006	28.157	0.024	0.024	0.000	0.000	0.000	0.000
73	B	72	LYS	1	1.016	1.004	25.948	0.635	0.635	0.000	0.000	0.000	0.000
74	B	73	ALA	0	0.018	0.018	26.267	0.007	0.007	0.000	0.000	0.000	0.000
75	B	74	HIS	0	-0.012	-0.005	28.189	0.003	0.003	0.000	0.000	0.000	0.000
76	B	75	LYS	1	0.904	0.963	31.741	0.367	0.367	0.000	0.000	0.000	0.000
77	B	76	ALA	0	0.027	0.021	29.039	0.018	0.018	0.000	0.000	0.000	0.000
78	B	77	ILE	0	-0.063	-0.041	29.207	0.012	0.012	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.859	-0.911	32.021	-0.296	-0.296	0.000	0.000	0.000	0.000
80	B	79	LEU	0	0.045	0.024	34.049	0.019	0.019	0.000	0.000	0.000	0.000
81	B	80	GLN	0	0.032	0.026	29.901	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	81	MET	0	-0.045	-0.034	33.634	0.015	0.015	0.000	0.000	0.000	0.000
83	B	82	ALA	0	0.006	0.023	36.210	0.018	0.018	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.019	0.004	34.720	0.014	0.014	0.000	0.000	0.000	0.000
85	B	84	GLN	0	-0.028	-0.026	32.665	0.006	0.006	0.000	0.000	0.000	0.000
86	B	85	GLY	0	0.032	0.031	37.388	0.012	0.012	0.000	0.000	0.000	0.000
87	B	86	LEU	0	-0.004	0.008	40.760	0.013	0.013	0.000	0.000	0.000	0.000
88	B	87	ALA	0	0.006	0.011	38.626	0.013	0.013	0.000	0.000	0.000	0.000
89	B	88	GLN	0	-0.069	-0.041	39.594	0.009	0.009	0.000	0.000	0.000	0.000
90	B	89	SER	0	-0.022	-0.013	43.055	0.013	0.013	0.000	0.000	0.000	0.000
91	B	90	ALA	0	0.002	-0.015	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	91	TYR	0	0.006	-0.008	46.297	0.004	0.004	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.945	1.008	39.614	0.194	0.194	0.000	0.000	0.000	0.000
94	B	93	THR	0	-0.011	-0.021	42.058	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	94	GLU	-1	-0.822	-0.858	44.038	-0.167	-0.167	0.000	0.000	0.000	0.000
96	B	95	ASP	-1	-0.888	-0.944	42.103	-0.193	-0.193	0.000	0.000	0.000	0.000
97	B	96	TRP	0	-0.061	-0.054	39.239	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	97	THR	0	0.007	0.002	37.501	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	98	LEU	0	0.064	0.037	31.348	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	99	GLN	0	-0.008	-0.001	35.527	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	100	ASP	-1	-0.834	-0.918	38.556	-0.225	-0.225	0.000	0.000	0.000	0.000
102	B	101	THR	0	-0.083	-0.064	36.323	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	102	CYS	0	-0.013	0.030	35.339	-0.020	-0.020	0.000	0.000	0.000	0.000
104	B	103	GLU	-1	-0.856	-0.963	33.676	-0.382	-0.382	0.000	0.000	0.000	0.000
105	B	104	GLU	-1	-0.948	-0.970	36.465	-0.278	-0.278	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.014	0.015	38.943	0.014	0.014	0.000	0.000	0.000	0.000
107	B	106	TRP	0	-0.067	-0.046	38.539	0.015	0.015	0.000	0.000	0.000	0.000
108	B	107	ASN	0	-0.044	-0.050	37.478	0.011	0.011	0.000	0.000	0.000	0.000
109	B	108	THR	0	-0.048	-0.017	41.528	0.009	0.009	0.000	0.000	0.000	0.000
110	B	109	GLU	-1	-0.851	-0.922	44.755	-0.203	-0.203	0.000	0.000	0.000	0.000
111	B	110	PRO	0	-0.024	-0.024	48.036	0.004	0.004	0.000	0.000	0.000	0.000
112	B	111	THR	0	0.051	0.036	43.856	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	112	HIS	0	-0.062	-0.035	40.498	0.016	0.016	0.000	0.000	0.000	0.000
114	B	113	CYS	0	-0.039	0.003	43.461	0.010	0.010	0.000	0.000	0.000	0.000
115	B	114	PHE	0	0.000	0.004	39.123	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	115	LYS	1	0.807	0.893	44.204	0.240	0.240	0.000	0.000	0.000	0.000
117	B	116	LYS	1	0.884	0.954	44.219	0.190	0.190	0.000	0.000	0.000	0.000
118	B	117	GLY	0	0.027	0.017	47.796	0.006	0.006	0.000	0.000	0.000	0.000
119	B	118	GLY	0	0.017	-0.002	49.768	0.004	0.004	0.000	0.000	0.000	0.000
120	B	119	GLN	0	-0.011	-0.001	51.248	0.005	0.005	0.000	0.000	0.000	0.000
121	B	120	THR	0	-0.037	-0.018	54.700	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	121	VAL	0	0.023	0.011	55.731	0.006	0.006	0.000	0.000	0.000	0.000
123	B	122	GLN	0	0.002	0.008	57.190	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	123	VAL	0	0.031	0.016	59.182	0.005	0.005	0.000	0.000	0.000	0.000
125	B	124	TYR	0	-0.033	-0.007	60.598	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	125	PHE	0	0.040	0.006	58.596	0.004	0.004	0.000	0.000	0.000	0.000
127	B	126	ASP	-1	-0.788	-0.855	64.087	-0.114	-0.114	0.000	0.000	0.000	0.000
128	B	127	GLY	0	-0.061	-0.021	67.569	0.003	0.003	0.000	0.000	0.000	0.000
129	B	128	ASN	0	-0.027	-0.023	64.774	0.004	0.004	0.000	0.000	0.000	0.000
130	B	129	LYS	1	0.917	0.952	64.866	0.102	0.102	0.000	0.000	0.000	0.000
131	B	130	ASP	-1	-0.913	-0.955	62.357	-0.121	-0.121	0.000	0.000	0.000	0.000
132	B	131	ASN	0	-0.006	0.010	60.022	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	132	CYS	0	-0.025	-0.019	59.468	0.001	0.001	0.000	0.000	0.000	0.000
134	B	133	MET	0	-0.010	0.014	52.156	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	134	THR	0	-0.035	-0.020	53.271	0.005	0.005	0.000	0.000	0.000	0.000
136	B	135	TYR	0	-0.064	-0.088	52.976	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	136	VAL	0	0.010	0.023	49.916	0.004	0.004	0.000	0.000	0.000	0.000
138	B	137	ALA	0	-0.001	-0.003	52.851	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	138	TRP	0	-0.018	-0.014	46.972	0.001	0.001	0.000	0.000	0.000	0.000
140	B	139	ASP	-1	-0.831	-0.918	52.253	-0.141	-0.141	0.000	0.000	0.000	0.000
141	B	140	SER	0	-0.116	-0.060	50.069	0.006	0.006	0.000	0.000	0.000	0.000
142	B	141	VAL	0	0.001	0.002	49.160	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	142	TYR	0	-0.059	-0.080	45.950	0.008	0.008	0.000	0.000	0.000	0.000
144	B	143	TYR	0	0.054	0.011	46.678	-0.009	-0.009	0.000	0.000	0.000	0.000
145	B	144	MET	0	-0.029	-0.007	44.174	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	145	THR	0	-0.013	-0.010	47.106	0.000	0.000	0.000	0.000	0.000	0.000
147	B	146	ASP	-1	-0.895	-0.953	48.440	-0.164	-0.164	0.000	0.000	0.000	0.000
148	B	147	ALA	0	-0.091	-0.048	49.021	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	148	GLY	0	-0.030	-0.016	45.586	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	149	THR	0	-0.026	-0.006	44.957	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	150	TRP	0	-0.009	-0.006	42.147	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	151	ASP	-1	-0.891	-0.941	47.115	-0.144	-0.144	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.840	0.919	49.838	0.150	0.150	0.000	0.000	0.000	0.000
154	B	153	THR	0	-0.064	-0.029	51.446	0.009	0.009	0.000	0.000	0.000	0.000
155	B	154	ALA	0	0.045	0.032	53.398	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	155	THR	0	-0.038	-0.022	53.850	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	156	CYS	0	-0.079	-0.036	56.355	0.007	0.007	0.000	0.000	0.000	0.000
158	B	157	VAL	0	0.050	0.023	59.271	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	158	SER	0	-0.035	-0.024	61.274	0.005	0.005	0.000	0.000	0.000	0.000
160	B	159	HIS	0	0.042	0.014	63.088	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	160	ARG	1	0.845	0.920	60.494	0.127	0.127	0.000	0.000	0.000	0.000
162	B	161	GLY	0	0.052	0.017	59.505	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.038	0.000	54.721	0.004	0.004	0.000	0.000	0.000	0.000
164	B	163	TYR	0	0.004	0.000	56.305	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	164	TYR	0	0.064	0.039	50.695	0.001	0.001	0.000	0.000	0.000	0.000
166	B	165	VAL	0	-0.003	-0.009	56.245	0.000	0.000	0.000	0.000	0.000	0.000
167	B	166	LYS	1	0.968	0.986	49.457	0.175	0.175	0.000	0.000	0.000	0.000
168	B	167	GLU	-1	-0.829	-0.921	53.128	-0.147	-0.147	0.000	0.000	0.000	0.000
169	B	168	GLY	0	-0.015	-0.005	56.635	0.003	0.003	0.000	0.000	0.000	0.000
170	B	169	TYR	0	-0.019	-0.006	57.692	0.006	0.006	0.000	0.000	0.000	0.000
171	B	170	ASN	0	-0.031	-0.011	57.855	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	171	THR	0	-0.018	-0.012	53.361	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	172	PHE	0	-0.025	-0.025	55.621	0.000	0.000	0.000	0.000	0.000	0.000
174	B	173	TYR	0	0.005	-0.002	51.220	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	174	ILE	0	0.001	0.011	51.855	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	175	GLU	-1	-0.805	-0.901	55.106	-0.131	-0.131	0.000	0.000	0.000	0.000
177	B	176	PHE	0	0.030	-0.001	57.652	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	177	LYS	1	0.966	0.989	60.193	0.121	0.121	0.000	0.000	0.000	0.000
179	B	178	SER	0	0.005	-0.007	56.354	0.001	0.001	0.000	0.000	0.000	0.000
180	B	179	GLU	-1	-0.851	-0.877	54.566	-0.168	-0.168	0.000	0.000	0.000	0.000
181	B	180	CYS	0	0.029	0.023	57.979	0.002	0.002	0.000	0.000	0.000	0.000
182	B	181	GLU	-1	-1.036	-1.013	60.590	-0.130	-0.130	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.851	0.915	52.311	0.171	0.171	0.000	0.000	0.000	0.000
184	B	183	TYR	0	-0.026	-0.014	52.884	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	184	GLY	0	0.022	0.029	59.445	0.002	0.002	0.000	0.000	0.000	0.000
186	B	185	ASN	0	-0.071	-0.030	62.199	0.000	0.000	0.000	0.000	0.000	0.000
187	B	186	THR	0	0.012	-0.026	65.049	0.004	0.004	0.000	0.000	0.000	0.000
188	B	187	GLY	0	-0.040	-0.021	66.819	0.003	0.003	0.000	0.000	0.000	0.000
189	B	188	THR	0	-0.077	-0.046	67.842	0.002	0.002	0.000	0.000	0.000	0.000
190	B	189	TRP	0	-0.006	-0.016	63.829	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	190	GLU	-1	-0.906	-0.936	65.406	-0.098	-0.098	0.000	0.000	0.000	0.000
192	B	191	VAL	0	-0.002	-0.007	61.724	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	192	HIS	0	-0.093	-0.053	62.848	0.003	0.003	0.000	0.000	0.000	0.000
194	B	193	PHE	0	0.006	0.005	58.762	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:HIS)