FMO DATABASE

FMODB ID: QVK9Y

Calculation Name: 2H56-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H56

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KC25

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2496526.924708
FMO2-HF: Nuclear repulsion	2411310.529064
FMO2-HF: Total energy	-85216.395644
FMO2-MP2: Total energy	-85466.691124

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(A:0:HIS)

Summations of interaction energy for fragment #1(A: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.
-12.469	-8.058	6.168	-4.409	-6.17	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	A	2	ARG	1	0.953	0.992	3.365	1.543	4.346	0.326	-1.163	-1.966	-0.001
4	A	3	TYR	0	0.036	0.003	5.189	0.438	0.623	-0.001	-0.014	-0.169	0.000
5	A	4	PHE	0	-0.032	-0.010	7.936	-0.551	-0.551	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.029	0.004	11.062	0.242	0.242	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.036	0.011	13.547	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.925	-0.955	15.798	-0.633	-0.633	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.014	-0.003	12.427	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.016	0.002	12.702	0.128	0.128	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.839	-0.937	10.577	-1.745	-1.745	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.025	0.017	14.645	0.100	0.100	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.946	0.959	16.781	0.608	0.608	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.018	-0.006	18.024	0.072	0.072	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.062	-0.010	17.653	0.065	0.065	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.021	-0.005	20.368	0.060	0.060	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.021	0.006	22.718	0.045	0.045	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.053	-0.034	24.712	0.020	0.020	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.768	-0.858	25.178	-0.275	-0.275	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.045	0.003	26.191	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.859	0.952	28.288	0.165	0.165	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.007	0.006	21.310	0.018	0.018	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.027	0.008	23.669	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.028	-0.024	24.630	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.027	0.001	21.854	0.017	0.017	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.003	-0.006	19.036	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.944	-0.967	20.946	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.064	-0.024	22.922	0.026	0.026	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.075	-0.035	20.410	0.031	0.031	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.032	0.022	18.349	0.043	0.043	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.946	-0.964	12.114	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.047	-0.018	12.858	0.140	0.140	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.012	-0.023	9.295	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.014	-0.004	7.641	0.051	0.051	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.024	-0.023	5.249	-0.134	-0.134	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.008	0.003	2.440	-1.160	0.309	0.455	-0.582	-1.343	-0.002
37	A	36	LYS	1	0.939	0.969	2.000	-6.847	-7.498	5.282	-2.502	-2.129	-0.031
38	A	37	PRO	0	0.032	0.021	2.966	-1.077	-0.489	0.107	-0.144	-0.552	0.001
39	A	38	ASN	0	0.030	0.011	4.856	-0.194	-0.177	-0.001	-0.004	-0.011	0.000
40	A	39	PRO	0	0.094	0.055	8.611	0.147	0.147	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.068	0.019	10.878	0.075	0.075	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.013	-0.018	9.459	0.024	0.024	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.013	0.001	8.921	0.066	0.066	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.025	0.031	11.196	0.042	0.042	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.023	0.002	14.719	0.035	0.035	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.014	-0.016	12.568	0.066	0.066	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.010	-0.013	13.397	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.054	-0.024	15.520	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.060	-0.037	17.642	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.872	-0.944	13.822	0.273	0.273	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.019	0.007	18.602	0.012	0.012	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.048	-0.040	21.419	0.024	0.024	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.032	0.000	21.541	0.008	0.008	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.030	0.014	21.134	0.013	0.013	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.119	0.045	14.287	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.953	0.972	18.224	-0.295	-0.295	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.010	-0.005	20.688	0.016	0.016	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.039	0.018	18.163	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.011	0.018	16.852	0.016	0.016	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.001	0.002	17.996	0.019	0.019	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.057	-0.026	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	TYR	0	0.021	0.018	13.567	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.032	0.023	18.118	0.020	0.020	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.879	0.935	19.002	-0.325	-0.325	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.013	-0.011	19.253	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.833	-0.932	14.055	0.839	0.839	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.041	-0.023	18.809	0.006	0.006	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.084	-0.026	22.015	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.033	-0.020	18.425	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.040	-0.001	21.073	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.023	-0.019	17.757	0.025	0.025	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.012	0.014	12.443	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.021	0.001	14.394	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.951	-0.989	11.987	0.598	0.598	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.874	0.922	13.912	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.053	0.021	16.935	0.036	0.036	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.725	-0.843	19.849	0.148	0.148	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.019	-0.011	17.228	0.012	0.012	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.045	0.010	19.845	0.012	0.012	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.043	0.006	23.111	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.855	0.893	22.928	-0.177	-0.177	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.001	0.033	23.972	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.037	0.020	27.098	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.772	-0.901	28.612	0.089	0.089	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.910	-0.938	29.889	0.131	0.131	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.008	0.007	28.516	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.056	0.015	23.365	0.016	0.016	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.915	0.950	26.721	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.066	-0.025	29.330	0.016	0.016	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.018	0.013	24.697	0.012	0.012	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.004	-0.009	25.641	0.024	0.024	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.021	0.008	22.836	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.001	-0.012	25.355	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	93	LYS	1	1.061	0.998	27.298	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.955	0.983	28.010	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.857	0.938	22.289	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.020	0.023	23.943	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.885	-0.941	25.684	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.010	-0.011	22.875	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.053	0.030	20.043	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.817	0.885	22.115	-0.096	-0.096	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.010	0.027	24.595	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.041	0.017	17.889	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.078	-0.033	21.040	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.906	-0.946	22.090	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.013	-0.023	22.245	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.005	0.004	17.717	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.970	-1.002	20.720	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.093	-0.027	23.305	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.020	0.003	22.774	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.861	0.944	23.310	0.117	0.117	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.031	-0.019	18.024	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.802	-0.904	18.101	-0.471	-0.471	0.000	0.000	0.000	0.000
114	A	113	PHE	0	-0.001	-0.036	12.993	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.019	-0.003	13.753	-0.145	-0.145	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.957	-0.963	14.815	-0.514	-0.514	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.057	-0.044	15.529	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.892	-0.934	10.099	-1.680	-1.680	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.002	-0.011	13.306	0.013	0.013	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.062	-0.008	16.139	0.064	0.064	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.830	-0.932	17.625	-0.702	-0.702	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.022	-0.003	18.186	0.026	0.026	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.028	-0.026	19.109	0.040	0.040	0.000	0.000	0.000	0.000
124	A	123	THR	0	0.012	0.021	21.238	0.029	0.029	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.026	0.021	16.015	0.044	0.044	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.006	-0.012	19.335	0.048	0.048	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.927	-0.939	20.933	-0.287	-0.287	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.911	0.957	20.558	0.383	0.383	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.002	-0.009	16.181	0.039	0.039	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.076	-0.069	20.470	0.048	0.048	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.024	0.010	23.369	0.033	0.033	0.000	0.000	0.000	0.000
132	A	131	ILE	0	-0.044	-0.011	20.173	0.031	0.031	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.905	0.939	24.023	0.049	0.049	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.045	-0.038	23.773	0.008	0.008	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.035	-0.012	18.580	0.013	0.013	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.058	0.035	21.888	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.011	-0.025	21.365	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.023	-0.006	18.455	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.008	-0.005	17.670	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.023	0.012	16.733	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.780	-0.888	16.411	-0.428	-0.428	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.016	-0.008	14.626	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.046	-0.010	12.035	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	143	MET	0	0.006	0.003	11.593	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.046	-0.002	11.183	-0.179	-0.179	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.024	-0.022	8.661	-0.237	-0.237	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.100	-0.059	7.190	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.025	0.015	7.408	-0.258	-0.258	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.008	0.027	6.849	-0.260	-0.260	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.791	0.901	7.901	0.953	0.953	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.011	-0.025	9.359	0.134	0.134	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.792	-0.868	12.590	-0.875	-0.875	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.005	0.009	14.895	0.107	0.107	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.040	0.002	17.366	0.018	0.018	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.024	-0.014	19.440	0.053	0.053	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.022	-0.010	21.212	0.045	0.045	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.061	-0.038	24.081	0.028	0.028	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.704	-0.839	20.120	-0.126	-0.126	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.012	-0.008	22.895	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	GLY	0	-0.001	0.014	21.824	0.015	0.015	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.025	0.003	19.135	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	GLN	0	-0.074	-0.047	22.849	0.017	0.017	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.838	0.931	25.661	0.008	0.008	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.073	0.040	24.606	0.009	0.009	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.001	0.000	25.645	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.914	0.940	27.627	0.079	0.079	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.033	0.004	27.318	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.048	0.032	24.978	0.005	0.005	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.140	-0.119	25.903	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	169	GLY	0	-0.022	0.007	31.511	0.001	0.001	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.033	0.012	34.239	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.082	0.043	32.774	0.013	0.013	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.960	-0.964	33.851	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.026	0.009	34.710	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.886	-0.959	33.152	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.088	0.031	29.850	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.987	1.007	28.842	0.157	0.157	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.914	0.950	29.620	0.118	0.118	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.039	-0.006	30.437	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.062	0.031	23.445	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.026	-0.008	26.617	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.081	-0.044	28.407	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.902	0.932	27.427	0.221	0.221	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.071	0.046	24.215	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.890	0.944	23.935	0.234	0.234	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.022	-0.001	25.560	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	186	TRP	0	-0.043	-0.011	20.306	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.018	0.066	19.896	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.036	-0.022	17.314	0.035	0.035	0.000	0.000	0.000	0.000
190	A	189	TYR	0	0.021	-0.028	13.574	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.800	-0.923	16.482	-0.644	-0.644	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.001	-0.019	12.498	0.121	0.121	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.028	0.010	12.365	0.063	0.063	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.026	0.016	14.938	0.102	0.102	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.065	-0.036	16.948	0.099	0.099	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.001	0.011	11.953	0.091	0.091	0.000	0.000	0.000	0.000
197	A	196	TYR	0	-0.003	-0.015	16.221	0.072	0.072	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.043	-0.010	19.399	0.067	0.067	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.006	-0.028	15.180	0.044	0.044	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.932	0.972	16.423	0.021	0.021	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.013	-0.004	20.274	0.035	0.035	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.039	-0.033	22.533	0.022	0.022	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.002	0.008	22.191	0.018	0.018	0.000	0.000	0.000	0.000
204	A	203	THR	0	0.077	0.027	22.102	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	204	PHE	0	0.013	0.001	22.378	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.020	-0.014	26.424	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-1.038	-1.009	25.386	0.114	0.114	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.972	-0.978	28.676	0.073	0.073	0.000	0.000	0.000	0.000
209	A	208	TYR	0	-0.018	-0.008	29.175	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.807	0.893	31.959	0.046	0.046	0.000	0.000	0.000	0.000
211	A	210	SER	0	-0.022	-0.034	32.367	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.012	0.014	28.393	0.007	0.007	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.829	-0.927	31.207	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.949	-0.979	34.630	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.012	0.022	27.355	0.005	0.005	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.039	0.002	29.960	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	HIS	1	0.782	0.883	33.209	0.051	0.051	0.000	0.000	0.000	0.000
218	A	217	HIS	0	0.045	0.039	32.484	0.015	0.015	0.000	0.000	0.000	0.000

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