FMO DATABASE

FMODB ID: J3Y69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2101169.400292
FMO2-HF: Nuclear repulsion	2020569.426408
FMO2-HF: Total energy	-80599.973884
FMO2-MP2: Total energy	-80832.553461

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.
-34.021	-28.783	9.678	-6.207	-8.711	-0.049

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 : -0.015 / q_NPA : -0.020

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	0.000	0.008	3.072	-5.121	-0.298	1.688	-2.284	-4.227	0.003
4	B	3	THR	0	0.009	-0.003	3.234	3.349	3.949	0.009	-0.164	-0.445	0.001
5	B	4	PRO	0	0.060	0.011	5.234	0.045	0.085	-0.001	-0.001	-0.039	0.000
6	B	5	LYS	1	0.924	0.959	7.788	2.803	2.803	0.000	0.000	0.000	0.000
7	B	6	GLU	-1	-0.806	-0.896	2.001	-34.773	-34.998	7.982	-3.758	-4.000	-0.053
8	B	7	THR	0	0.018	0.008	5.978	0.836	0.836	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.069	-0.046	8.307	0.617	0.617	0.000	0.000	0.000	0.000
10	B	9	SER	0	-0.052	-0.037	8.415	0.227	0.227	0.000	0.000	0.000	0.000
11	B	10	GLU	-1	-0.825	-0.896	7.193	-2.491	-2.491	0.000	0.000	0.000	0.000
12	B	11	ARG	1	0.914	0.949	9.783	2.164	2.164	0.000	0.000	0.000	0.000
13	B	12	LEU	0	-0.019	-0.005	13.011	0.212	0.212	0.000	0.000	0.000	0.000
14	B	13	SER	0	0.013	-0.005	12.722	0.159	0.159	0.000	0.000	0.000	0.000
15	B	14	ALA	0	0.036	0.041	14.145	0.150	0.150	0.000	0.000	0.000	0.000
16	B	15	LEU	0	-0.070	-0.040	15.800	0.139	0.139	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.025	-0.043	17.940	0.018	0.018	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.875	-0.922	16.762	-0.779	-0.779	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.939	0.970	19.393	0.727	0.727	0.000	0.000	0.000	0.000
20	B	19	ILE	0	-0.060	-0.030	21.906	0.056	0.056	0.000	0.000	0.000	0.000
21	B	20	ILE	0	0.015	-0.002	22.199	0.046	0.046	0.000	0.000	0.000	0.000
22	B	21	ASP	-1	-0.818	-0.896	22.987	-0.424	-0.424	0.000	0.000	0.000	0.000
23	B	22	HIS	0	-0.100	-0.051	25.751	0.059	0.059	0.000	0.000	0.000	0.000
24	B	23	TYR	0	-0.062	-0.036	27.087	0.011	0.011	0.000	0.000	0.000	0.000
25	B	24	GLU	-1	-0.965	-0.972	26.958	-0.315	-0.315	0.000	0.000	0.000	0.000
26	B	25	ASN	0	-0.117	-0.074	28.250	0.045	0.045	0.000	0.000	0.000	0.000
27	B	26	ASP	-1	-0.883	-0.931	31.598	-0.210	-0.210	0.000	0.000	0.000	0.000
28	B	27	SER	0	-0.033	-0.032	33.087	0.027	0.027	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.886	0.941	34.916	0.197	0.197	0.000	0.000	0.000	0.000
30	B	29	ASP	-1	-0.789	-0.873	34.649	-0.229	-0.229	0.000	0.000	0.000	0.000
31	B	30	ILE	0	0.054	0.017	35.578	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	31	ASP	-1	-0.839	-0.912	33.718	-0.247	-0.247	0.000	0.000	0.000	0.000
33	B	32	SER	0	-0.053	-0.028	31.262	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	33	GLN	0	0.045	0.027	30.821	-0.046	-0.046	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.041	-0.014	31.411	-0.027	-0.027	0.000	0.000	0.000	0.000
36	B	35	GLN	0	-0.008	0.000	26.283	-0.052	-0.052	0.000	0.000	0.000	0.000
37	B	36	TYR	0	0.032	0.020	27.093	-0.042	-0.042	0.000	0.000	0.000	0.000
38	B	37	TRP	0	0.044	0.002	27.317	-0.060	-0.060	0.000	0.000	0.000	0.000
39	B	38	GLN	0	-0.046	-0.023	25.980	-0.035	-0.035	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.011	0.000	21.907	-0.062	-0.062	0.000	0.000	0.000	0.000
41	B	40	ILE	0	0.047	0.041	22.953	-0.077	-0.077	0.000	0.000	0.000	0.000
42	B	41	ARG	1	0.875	0.939	24.712	0.430	0.430	0.000	0.000	0.000	0.000
43	B	42	TRP	0	-0.032	-0.018	20.386	-0.046	-0.046	0.000	0.000	0.000	0.000
44	B	43	GLU	-1	-0.783	-0.879	19.908	-0.837	-0.837	0.000	0.000	0.000	0.000
45	B	44	ASN	0	-0.093	-0.074	20.120	-0.077	-0.077	0.000	0.000	0.000	0.000
46	B	45	ALA	0	0.004	0.007	21.163	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	46	ILE	0	-0.010	-0.002	15.095	-0.059	-0.059	0.000	0.000	0.000	0.000
48	B	47	PHE	0	0.014	-0.001	16.985	-0.125	-0.125	0.000	0.000	0.000	0.000
49	B	48	PHE	0	-0.044	-0.016	18.955	0.022	0.022	0.000	0.000	0.000	0.000
50	B	49	ALA	0	0.042	0.020	16.829	0.001	0.001	0.000	0.000	0.000	0.000
51	B	50	ALA	0	-0.002	-0.001	14.931	-0.080	-0.080	0.000	0.000	0.000	0.000
52	B	51	ARG	1	0.840	0.912	15.904	0.789	0.789	0.000	0.000	0.000	0.000
53	B	52	GLU	-1	-0.932	-0.978	18.882	-0.778	-0.778	0.000	0.000	0.000	0.000
54	B	53	HIS	0	-0.092	-0.034	13.206	-0.027	-0.027	0.000	0.000	0.000	0.000
55	B	54	GLY	0	-0.013	0.000	14.785	-0.122	-0.122	0.000	0.000	0.000	0.000
56	B	55	ILE	0	-0.077	-0.029	11.557	-0.107	-0.107	0.000	0.000	0.000	0.000
57	B	56	GLN	0	-0.004	0.000	14.912	0.078	0.078	0.000	0.000	0.000	0.000
58	B	57	THR	0	0.005	-0.010	15.177	0.038	0.038	0.000	0.000	0.000	0.000
59	B	58	LEU	0	0.021	-0.010	11.314	-0.316	-0.316	0.000	0.000	0.000	0.000
60	B	59	ASN	0	0.026	0.039	11.621	-0.163	-0.163	0.000	0.000	0.000	0.000
61	B	60	HIS	0	-0.005	-0.006	13.399	0.173	0.173	0.000	0.000	0.000	0.000
62	B	61	GLN	0	-0.007	0.013	16.100	0.218	0.218	0.000	0.000	0.000	0.000
63	B	62	VAL	0	0.018	0.000	17.435	-0.118	-0.118	0.000	0.000	0.000	0.000
64	B	63	VAL	0	-0.010	0.010	16.501	0.041	0.041	0.000	0.000	0.000	0.000
65	B	64	PRO	0	0.036	0.034	19.567	0.067	0.067	0.000	0.000	0.000	0.000
66	B	65	ALA	0	0.027	0.023	22.792	-0.037	-0.037	0.000	0.000	0.000	0.000
67	B	66	TYR	0	0.081	0.020	22.191	0.017	0.017	0.000	0.000	0.000	0.000
68	B	67	ASN	0	-0.002	-0.015	25.743	-0.019	-0.019	0.000	0.000	0.000	0.000
69	B	68	ILE	0	0.016	0.019	26.603	0.024	0.024	0.000	0.000	0.000	0.000
70	B	69	SER	0	0.040	0.019	23.080	0.004	0.004	0.000	0.000	0.000	0.000
71	B	70	LYS	1	0.953	0.971	25.505	0.499	0.499	0.000	0.000	0.000	0.000
72	B	71	SER	0	-0.014	-0.002	28.133	0.024	0.024	0.000	0.000	0.000	0.000
73	B	72	LYS	1	0.945	0.967	24.761	0.642	0.642	0.000	0.000	0.000	0.000
74	B	73	ALA	0	-0.003	0.007	26.230	0.008	0.008	0.000	0.000	0.000	0.000
75	B	74	HIS	0	-0.016	-0.008	28.142	0.003	0.003	0.000	0.000	0.000	0.000
76	B	75	LYS	1	0.833	0.898	31.708	0.347	0.347	0.000	0.000	0.000	0.000
77	B	76	ALA	0	0.022	0.017	28.961	0.017	0.017	0.000	0.000	0.000	0.000
78	B	77	ILE	0	-0.070	-0.044	29.306	0.012	0.012	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.831	-0.900	32.056	-0.283	-0.283	0.000	0.000	0.000	0.000
80	B	79	LEU	0	0.047	0.032	33.865	0.018	0.018	0.000	0.000	0.000	0.000
81	B	80	GLN	0	-0.011	-0.007	29.855	-0.015	-0.015	0.000	0.000	0.000	0.000
82	B	81	MET	0	-0.055	-0.035	33.613	0.014	0.014	0.000	0.000	0.000	0.000
83	B	82	ALA	0	0.012	0.024	36.239	0.017	0.017	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.026	0.010	34.733	0.014	0.014	0.000	0.000	0.000	0.000
85	B	84	GLN	0	0.002	0.000	33.043	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	85	GLY	0	0.025	0.024	37.383	0.011	0.011	0.000	0.000	0.000	0.000
87	B	86	LEU	0	-0.003	0.006	40.691	0.013	0.013	0.000	0.000	0.000	0.000
88	B	87	ALA	0	-0.004	0.005	38.574	0.013	0.013	0.000	0.000	0.000	0.000
89	B	88	GLN	0	-0.071	-0.037	40.009	0.008	0.008	0.000	0.000	0.000	0.000
90	B	89	SER	0	-0.021	-0.016	43.042	0.012	0.012	0.000	0.000	0.000	0.000
91	B	90	ALA	0	0.003	-0.014	45.716	0.000	0.000	0.000	0.000	0.000	0.000
92	B	91	TYR	0	-0.002	-0.010	46.074	0.006	0.006	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.818	0.926	37.776	0.199	0.199	0.000	0.000	0.000	0.000
94	B	93	THR	0	-0.011	-0.025	41.923	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	94	GLU	-1	-0.817	-0.842	43.887	-0.153	-0.153	0.000	0.000	0.000	0.000
96	B	95	ASP	-1	-0.877	-0.939	41.884	-0.174	-0.174	0.000	0.000	0.000	0.000
97	B	96	TRP	0	-0.073	-0.055	39.020	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	97	THR	0	-0.002	-0.027	37.255	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	98	LEU	0	0.063	0.029	31.194	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	99	GLN	0	-0.003	0.001	35.285	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	100	ASP	-1	-0.812	-0.875	38.303	-0.205	-0.205	0.000	0.000	0.000	0.000
102	B	101	THR	0	-0.076	-0.053	36.114	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	102	CYS	0	-0.026	0.016	35.150	-0.019	-0.019	0.000	0.000	0.000	0.000
104	B	103	GLU	-1	-0.771	-0.890	33.642	-0.354	-0.354	0.000	0.000	0.000	0.000
105	B	104	GLU	-1	-0.960	-0.978	36.341	-0.256	-0.256	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.026	0.016	38.802	0.012	0.012	0.000	0.000	0.000	0.000
107	B	106	TRP	0	-0.043	-0.025	38.607	0.015	0.015	0.000	0.000	0.000	0.000
108	B	107	ASN	0	-0.025	-0.043	37.338	0.008	0.008	0.000	0.000	0.000	0.000
109	B	108	THR	0	-0.045	-0.011	41.419	0.009	0.009	0.000	0.000	0.000	0.000
110	B	109	GLU	-1	-0.823	-0.883	44.632	-0.195	-0.195	0.000	0.000	0.000	0.000
111	B	110	PRO	0	-0.021	-0.027	47.926	0.005	0.005	0.000	0.000	0.000	0.000
112	B	111	THR	0	0.002	-0.005	43.494	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	112	HIS	0	-0.062	-0.047	40.094	0.015	0.015	0.000	0.000	0.000	0.000
114	B	113	CYS	0	-0.053	-0.006	43.411	0.009	0.009	0.000	0.000	0.000	0.000
115	B	114	PHE	0	0.008	0.008	38.941	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	115	LYS	1	0.796	0.887	43.994	0.226	0.226	0.000	0.000	0.000	0.000
117	B	116	LYS	1	0.853	0.936	43.737	0.177	0.177	0.000	0.000	0.000	0.000
118	B	117	GLY	0	0.028	0.019	47.595	0.005	0.005	0.000	0.000	0.000	0.000
119	B	118	GLY	0	0.011	-0.006	49.519	0.003	0.003	0.000	0.000	0.000	0.000
120	B	119	GLN	0	-0.049	-0.030	51.015	0.005	0.005	0.000	0.000	0.000	0.000
121	B	120	THR	0	-0.031	-0.016	54.481	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	121	VAL	0	0.011	0.004	55.481	0.006	0.006	0.000	0.000	0.000	0.000
123	B	122	GLN	0	0.022	0.026	57.029	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	123	VAL	0	0.028	0.011	59.070	0.005	0.005	0.000	0.000	0.000	0.000
125	B	124	TYR	0	-0.025	-0.005	60.438	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	125	PHE	0	0.032	0.002	58.389	0.003	0.003	0.000	0.000	0.000	0.000
127	B	126	ASP	-1	-0.796	-0.871	63.936	-0.107	-0.107	0.000	0.000	0.000	0.000
128	B	127	GLY	0	-0.049	-0.013	67.419	0.003	0.003	0.000	0.000	0.000	0.000
129	B	128	ASN	0	-0.051	-0.046	64.319	0.004	0.004	0.000	0.000	0.000	0.000
130	B	129	LYS	1	0.819	0.900	64.697	0.094	0.094	0.000	0.000	0.000	0.000
131	B	130	ASP	-1	-0.896	-0.936	62.163	-0.110	-0.110	0.000	0.000	0.000	0.000
132	B	131	ASN	0	-0.036	-0.012	59.990	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	132	CYS	0	-0.038	-0.030	59.279	0.001	0.001	0.000	0.000	0.000	0.000
134	B	133	MET	0	-0.014	0.014	52.074	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	134	THR	0	-0.033	-0.024	53.223	0.005	0.005	0.000	0.000	0.000	0.000
136	B	135	TYR	0	-0.047	-0.067	52.829	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	136	VAL	0	-0.006	0.011	49.654	0.004	0.004	0.000	0.000	0.000	0.000
138	B	137	ALA	0	0.000	0.004	52.668	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	138	TRP	0	-0.022	-0.020	46.728	0.002	0.002	0.000	0.000	0.000	0.000
140	B	139	ASP	-1	-0.797	-0.883	52.069	-0.128	-0.128	0.000	0.000	0.000	0.000
141	B	140	SER	0	-0.109	-0.058	50.066	0.005	0.005	0.000	0.000	0.000	0.000
142	B	141	VAL	0	-0.007	-0.002	49.090	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	142	TYR	0	-0.055	-0.085	45.856	0.007	0.007	0.000	0.000	0.000	0.000
144	B	143	TYR	0	0.056	0.016	46.603	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	144	MET	0	-0.005	0.004	44.095	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	145	THR	0	-0.004	-0.015	47.108	0.001	0.001	0.000	0.000	0.000	0.000
147	B	146	ASP	-1	-0.886	-0.959	48.495	-0.163	-0.163	0.000	0.000	0.000	0.000
148	B	147	ALA	0	-0.079	-0.038	49.122	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	148	GLY	0	-0.025	-0.011	45.665	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	149	THR	0	-0.020	0.007	45.003	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	150	TRP	0	-0.004	-0.006	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	151	ASP	-1	-0.896	-0.949	47.093	-0.138	-0.138	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.839	0.919	49.762	0.139	0.139	0.000	0.000	0.000	0.000
154	B	153	THR	0	-0.052	-0.020	51.354	0.008	0.008	0.000	0.000	0.000	0.000
155	B	154	ALA	0	0.048	0.032	53.273	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	155	THR	0	-0.033	-0.010	53.806	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	156	CYS	0	-0.086	-0.036	56.215	0.006	0.006	0.000	0.000	0.000	0.000
158	B	157	VAL	0	0.043	0.017	59.068	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	158	SER	0	-0.037	-0.021	61.120	0.005	0.005	0.000	0.000	0.000	0.000
160	B	159	HIS	0	0.038	0.010	62.965	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	160	ARG	1	0.834	0.892	60.003	0.122	0.122	0.000	0.000	0.000	0.000
162	B	161	GLY	0	0.043	0.012	59.396	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.031	0.006	54.651	0.005	0.005	0.000	0.000	0.000	0.000
164	B	163	TYR	0	0.013	0.002	56.222	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	164	TYR	0	0.058	0.034	50.417	0.002	0.002	0.000	0.000	0.000	0.000
166	B	165	VAL	0	-0.003	-0.007	56.158	0.000	0.000	0.000	0.000	0.000	0.000
167	B	166	LYS	1	0.877	0.945	50.937	0.158	0.158	0.000	0.000	0.000	0.000
168	B	167	GLU	-1	-0.796	-0.906	52.948	-0.146	-0.146	0.000	0.000	0.000	0.000
169	B	168	GLY	0	-0.018	-0.005	56.641	0.002	0.002	0.000	0.000	0.000	0.000
170	B	169	TYR	0	-0.019	-0.004	57.678	0.006	0.006	0.000	0.000	0.000	0.000
171	B	170	ASN	0	-0.039	-0.017	57.831	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	171	THR	0	-0.001	0.000	53.233	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	172	PHE	0	-0.031	-0.025	55.535	0.000	0.000	0.000	0.000	0.000	0.000
174	B	173	TYR	0	0.015	-0.007	51.176	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	174	ILE	0	-0.010	0.006	51.739	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	175	GLU	-1	-0.789	-0.868	54.997	-0.124	-0.124	0.000	0.000	0.000	0.000
177	B	176	PHE	0	0.027	-0.008	57.426	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	177	LYS	1	0.849	0.920	60.075	0.119	0.119	0.000	0.000	0.000	0.000
179	B	178	SER	0	-0.003	-0.015	56.747	0.000	0.000	0.000	0.000	0.000	0.000
180	B	179	GLU	-1	-0.780	-0.844	54.442	-0.159	-0.159	0.000	0.000	0.000	0.000
181	B	180	CYS	0	0.032	0.031	57.859	0.001	0.001	0.000	0.000	0.000	0.000
182	B	181	GLU	-1	-0.902	-0.933	60.523	-0.121	-0.121	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.771	0.866	52.586	0.157	0.157	0.000	0.000	0.000	0.000
184	B	183	TYR	0	-0.016	-0.011	52.739	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	184	GLY	0	0.035	0.038	59.307	0.002	0.002	0.000	0.000	0.000	0.000
186	B	185	ASN	0	-0.099	-0.042	61.741	0.001	0.001	0.000	0.000	0.000	0.000
187	B	186	THR	0	0.024	-0.011	64.926	0.003	0.003	0.000	0.000	0.000	0.000
188	B	187	GLY	0	-0.033	-0.016	66.701	0.003	0.003	0.000	0.000	0.000	0.000
189	B	188	THR	0	-0.078	-0.042	67.723	0.001	0.001	0.000	0.000	0.000	0.000
190	B	189	TRP	0	0.013	-0.011	63.700	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	190	GLU	-1	-0.838	-0.891	65.257	-0.092	-0.092	0.000	0.000	0.000	0.000
192	B	191	VAL	0	0.011	-0.002	61.587	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	192	HIS	0	-0.071	-0.049	62.683	0.003	0.003	0.000	0.000	0.000	0.000
194	B	193	PHE	0	0.010	0.005	58.417	-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)