FMO DATABASE

FMODB ID: 53YZZ

Calculation Name: 1TC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TC5

Chain ID: A

ChEMBL ID:

UniProt ID: P84066

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	OptAll
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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005905.970627
FMO2-HF: Nuclear repulsion	1931983.444028
FMO2-HF: Total energy	-73922.526599
FMO2-MP2: Total energy	-74135.556032

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:8:HIS)

Summations of interaction energy for fragment #1(A:8: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.
-15.922	-13.166	9.707	-6.083	-6.38	-0.044

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.009

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	10	THR	0	-0.050	-0.004	2.644	-0.428	2.548	0.086	-1.436	-1.626	0.004
4	A	11	ILE	0	0.011	-0.001	4.875	0.829	0.973	-0.001	-0.015	-0.127	0.000
5	A	12	ARG	1	0.784	0.851	8.592	2.580	2.580	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.003	-0.008	10.300	0.201	0.201	0.000	0.000	0.000	0.000
7	A	14	MET	0	-0.024	-0.014	13.585	0.016	0.016	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.020	0.005	15.994	0.032	0.032	0.000	0.000	0.000	0.000
9	A	16	GLN	0	-0.008	-0.024	18.940	0.010	0.010	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.043	0.035	22.584	0.004	0.004	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.009	0.019	25.646	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.775	-0.904	28.157	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	20	GLN	0	-0.004	-0.013	31.911	0.013	0.013	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.041	0.017	30.417	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	22	HIS	0	-0.018	-0.008	31.501	0.005	0.005	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.002	0.005	25.612	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.060	-0.010	29.981	0.014	0.014	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.043	-0.018	28.438	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	26	ASN	0	0.053	0.029	30.580	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	27	ASN	0	0.019	0.013	30.112	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.032	-0.004	32.538	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.864	-0.932	36.090	-0.229	-0.229	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.888	0.950	32.872	0.270	0.270	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.008	-0.014	32.887	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.012	0.006	30.180	0.019	0.019	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.834	0.903	32.235	0.179	0.179	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.010	0.005	29.715	0.002	0.002	0.000	0.000	0.000	0.000
28	A	35	GLY	0	0.026	0.006	31.690	0.006	0.006	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.783	0.905	30.577	0.104	0.104	0.000	0.000	0.000	0.000
30	A	37	GLY	0	0.058	0.020	27.688	0.012	0.012	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.032	-0.013	21.012	0.001	0.001	0.000	0.000	0.000	0.000
32	A	39	MET	0	0.000	0.022	23.016	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.015	-0.021	17.698	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	41	TYR	0	0.020	0.005	18.319	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.013	0.007	13.659	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.043	-0.013	12.299	0.070	0.070	0.000	0.000	0.000	0.000
37	A	44	PHE	0	0.048	0.020	9.697	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.023	-0.009	6.616	0.569	0.569	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.001	-0.006	5.003	-0.931	-0.931	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.760	-0.866	1.900	-18.818	-20.700	8.496	-3.772	-2.843	-0.047
41	A	48	ARG	1	0.779	0.875	4.834	3.339	3.385	-0.001	-0.004	-0.040	0.000
42	A	49	ASP	-1	-0.858	-0.915	6.012	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	50	SER	0	-0.109	-0.064	2.493	0.248	0.913	1.100	-0.568	-1.197	0.001
44	A	51	DAL	0	0.041	0.010	3.264	-1.608	-1.138	0.025	-0.160	-0.336	-0.001
45	A	52	PRO	0	-0.009	-0.017	3.876	-1.504	-1.244	0.003	-0.123	-0.140	-0.001
46	A	53	ILE	0	-0.001	-0.008	6.286	0.239	0.239	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.024	0.014	7.447	0.168	0.168	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.728	-0.845	10.008	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.781	-0.891	11.780	0.022	0.022	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.013	0.007	7.372	0.076	0.076	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.014	-0.009	9.337	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.824	0.889	12.047	0.092	0.092	0.000	0.000	0.000	0.000
53	A	60	HIS	0	0.024	0.019	9.024	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.008	-0.002	10.702	0.030	0.030	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.014	-0.007	12.532	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.063	0.027	15.648	0.019	0.019	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.049	-0.024	11.718	0.021	0.021	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.038	-0.004	15.032	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.015	-0.006	17.243	0.004	0.004	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.022	-0.023	17.855	0.021	0.021	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.076	-0.053	16.480	0.061	0.061	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.787	0.874	19.137	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	70	ILE	0	-0.046	-0.017	17.730	0.008	0.008	0.000	0.000	0.000	0.000
64	A	71	PHE	0	-0.043	-0.026	20.774	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	72	THR	0	0.035	0.010	24.584	0.016	0.016	0.000	0.000	0.000	0.000
66	A	73	HIS	0	0.007	0.007	26.638	0.025	0.025	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.010	-0.009	24.354	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	75	SER	0	-0.008	-0.018	30.509	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	PRO	0	-0.021	-0.007	33.553	0.009	0.009	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.762	-0.879	36.094	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.794	0.897	33.224	0.034	0.034	0.000	0.000	0.000	0.000
72	A	79	MET	0	0.018	0.016	37.014	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	80	ILE	0	-0.004	-0.009	34.154	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	ASN	0	-0.048	-0.024	31.706	0.010	0.010	0.000	0.000	0.000	0.000
75	A	82	GLN	0	0.003	-0.001	28.923	0.012	0.012	0.000	0.000	0.000	0.000
76	A	83	PRO	0	-0.007	-0.011	23.843	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	84	GLN	0	-0.013	-0.007	25.708	0.014	0.014	0.000	0.000	0.000	0.000
78	A	85	SER	0	0.032	0.022	22.409	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.043	0.004	21.521	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.885	-0.909	23.551	0.063	0.063	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.744	-0.843	25.420	0.027	0.027	0.000	0.000	0.000	0.000
82	A	89	CYS	0	-0.047	-0.008	27.700	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	PRO	0	0.067	0.029	29.011	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.795	-0.870	30.036	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	92	MET	0	-0.056	0.009	28.011	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.691	-0.824	28.483	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	94	ILE	0	-0.035	-0.020	22.396	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.000	0.006	24.512	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.013	0.009	19.389	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.020	0.001	20.684	0.028	0.028	0.000	0.000	0.000	0.000
91	A	98	PRO	0	-0.023	0.009	18.454	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.020	-0.031	17.462	0.067	0.067	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.056	0.022	14.651	-0.125	-0.125	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.013	0.012	14.723	-0.214	-0.214	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.039	0.013	14.062	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.025	0.010	11.675	-0.190	-0.190	0.000	0.000	0.000	0.000
97	A	104	GLY	0	-0.024	-0.007	12.503	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.879	0.934	10.276	2.368	2.368	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.043	0.021	16.015	0.078	0.078	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.919	0.952	18.770	0.653	0.653	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.021	0.021	20.886	0.052	0.052	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.965	0.980	24.334	0.352	0.352	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.008	-0.002	23.517	0.010	0.010	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.036	0.021	18.877	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.048	-0.019	13.497	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	113	PHE	0	0.081	0.026	14.979	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	114	HIS	0	0.024	0.007	12.601	-0.156	-0.156	0.000	0.000	0.000	0.000
108	A	115	GLN	0	0.025	0.015	9.096	-0.304	-0.304	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.008	0.015	9.057	-0.665	-0.665	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.024	0.031	9.003	0.048	0.048	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.016	0.006	11.407	0.235	0.235	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.876	0.908	14.660	0.602	0.602	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.793	-0.889	17.585	-0.661	-0.661	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.030	0.025	11.115	0.057	0.057	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.011	-0.001	14.100	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.020	-0.010	14.948	0.042	0.042	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.019	0.009	15.904	0.057	0.057	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.012	-0.009	10.447	0.043	0.043	0.000	0.000	0.000	0.000
119	A	126	TYR	0	-0.008	-0.028	14.580	0.044	0.044	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.846	-0.911	17.153	-0.366	-0.366	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.855	0.919	16.030	0.358	0.358	0.000	0.000	0.000	0.000
122	A	129	PHE	0	0.014	-0.005	14.102	0.050	0.050	0.000	0.000	0.000	0.000
123	A	130	CYS	0	-0.031	-0.024	16.781	0.073	0.073	0.000	0.000	0.000	0.000
124	A	131	HIS	0	-0.040	-0.032	20.339	0.063	0.063	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.049	-0.023	15.337	0.050	0.050	0.000	0.000	0.000	0.000
126	A	133	VAL	0	0.003	0.003	18.866	0.049	0.049	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.828	0.896	21.233	0.383	0.383	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.020	0.012	22.918	0.031	0.031	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.042	-0.015	21.482	0.030	0.030	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.748	0.851	23.589	0.151	0.151	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.000	0.010	26.659	0.007	0.007	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.029	-0.013	27.804	0.004	0.004	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.747	-0.841	29.373	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	141	GLU	-1	-0.783	-0.889	25.543	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.078	-0.057	30.262	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.915	0.948	33.778	0.106	0.106	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.025	0.016	29.757	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.763	-0.893	31.741	-0.260	-0.260	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.019	-0.020	27.958	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.077	-0.050	27.128	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.045	0.032	28.683	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.020	-0.013	29.420	0.016	0.016	0.000	0.000	0.000	0.000
143	A	150	PRO	0	0.001	-0.005	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	151	ARG	1	0.799	0.885	31.800	0.181	0.181	0.000	0.000	0.000	0.000
145	A	152	SER	0	-0.033	-0.030	37.156	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.884	-0.952	40.482	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	154	GLY	0	-0.014	-0.010	41.490	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.883	-0.905	40.198	-0.113	-0.113	0.000	0.000	0.000	0.000
149	A	156	ALA	0	-0.066	-0.026	38.357	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.037	-0.025	36.023	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	LYS	1	0.856	0.932	39.233	0.132	0.132	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.043	0.029	39.445	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	160	GLU	-1	-0.761	-0.880	39.342	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.027	0.015	41.372	0.009	0.009	0.000	0.000	0.000	0.000
155	A	162	TRP	0	-0.011	-0.018	36.528	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.032	-0.012	35.478	0.010	0.010	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.886	0.943	36.722	0.086	0.086	0.000	0.000	0.000	0.000
158	A	165	TYR	0	-0.040	-0.005	32.394	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	166	ASN	0	-0.077	-0.061	32.990	0.019	0.019	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.035	0.002	30.371	0.003	0.003	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.776	0.883	29.608	0.171	0.171	0.000	0.000	0.000	0.000
162	A	169	VAL	0	0.013	-0.005	23.715	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.008	0.009	26.713	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.007	-0.005	23.431	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.051	0.022	24.278	0.026	0.026	0.000	0.000	0.000	0.000
166	A	173	THR	0	0.004	0.004	24.212	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.041	0.018	18.028	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.022	-0.014	22.564	0.039	0.039	0.000	0.000	0.000	0.000
169	A	176	ASN	0	-0.044	-0.013	24.131	0.053	0.053	0.000	0.000	0.000	0.000
170	A	177	ARG	1	0.898	0.936	25.678	0.302	0.302	0.000	0.000	0.000	0.000
171	A	178	GLN	0	0.014	-0.003	23.358	0.047	0.047	0.000	0.000	0.000	0.000
172	A	179	GLY	0	-0.017	-0.005	26.811	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.007	-0.011	26.022	0.002	0.002	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.814	0.903	29.946	0.235	0.235	0.000	0.000	0.000	0.000
175	A	182	PHE	0	-0.004	-0.018	26.399	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.897	-0.941	30.583	-0.194	-0.194	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.037	-0.062	28.255	0.005	0.005	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.876	-0.926	31.133	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.014	-0.005	29.624	0.011	0.011	0.000	0.000	0.000	0.000
180	A	187	PRO	0	-0.040	-0.011	25.456	0.003	0.003	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.024	0.017	23.048	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.024	0.015	19.246	0.012	0.012	0.000	0.000	0.000	0.000
183	A	190	HIS	1	0.866	0.949	16.710	0.252	0.252	0.000	0.000	0.000	0.000
184	A	191	MET	0	-0.045	-0.020	10.422	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	192	PHE	0	0.012	0.005	10.907	0.163	0.163	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.752	-0.833	5.707	-3.169	-3.169	0.000	0.000	0.000	0.000
187	A	194	ILE	0	0.012	0.007	5.249	0.031	0.108	-0.001	-0.005	-0.071	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)