FMO DATABASE

FMODB ID: 228NR

Calculation Name: 1J6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA6

Base Structure: X-ray

Registration Date: 2023-06-19

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2188657.847151
FMO2-HF: Nuclear repulsion	2111401.673055
FMO2-HF: Total energy	-77256.174096
FMO2-MP2: Total energy	-77484.546628

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-13.377	-10.122	0.359	-1.131	-2.484	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.012

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	3	MET	0	-0.030	-0.002	2.501	-1.163	1.592	0.359	-0.981	-2.133	-0.001
4	A	4	PRO	0	-0.017	0.009	5.616	-0.074	-0.074	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.876	0.908	7.741	3.584	3.584	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.043	-0.018	11.299	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.916	-0.952	14.685	-1.350	-1.350	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.071	-0.039	17.226	0.096	0.096	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.043	0.021	20.705	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.056	0.010	23.752	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.006	-0.011	25.690	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.926	-0.942	25.328	-0.277	-0.277	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.073	-0.025	22.927	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.840	0.923	26.916	0.176	0.176	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.030	0.018	29.091	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.015	-0.011	31.195	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.756	-0.889	34.404	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.013	-0.009	37.562	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.033	0.002	31.703	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.034	0.020	33.661	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.840	0.906	35.347	0.111	0.111	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.024	-0.016	37.077	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.810	0.912	30.288	0.206	0.206	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.055	-0.025	34.836	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.022	0.015	38.046	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.011	-0.006	41.034	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.021	0.001	41.393	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.040	-0.013	42.246	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.019	0.021	44.528	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.906	-0.951	44.892	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.896	-0.957	44.413	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.078	-0.024	41.283	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.013	0.010	44.566	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.911	-0.969	46.700	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.992	-0.992	48.257	-0.119	-0.119	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.016	-0.004	43.520	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.946	0.978	43.038	0.141	0.141	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.984	0.974	42.305	0.152	0.152	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.021	0.016	40.907	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.046	0.041	37.614	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.007	-0.005	37.515	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.854	0.923	37.180	0.225	0.225	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.037	0.008	35.290	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.019	-0.016	31.349	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.905	-0.973	32.402	-0.286	-0.286	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.849	-0.892	32.692	-0.319	-0.319	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.026	-0.018	27.106	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.050	-0.021	27.962	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.902	-0.936	27.920	-0.438	-0.438	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.029	-0.010	26.951	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.062	-0.031	24.002	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.904	0.930	19.733	0.744	0.744	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.022	-0.011	19.094	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.039	0.032	13.224	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.058	-0.030	14.809	0.062	0.062	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.030	0.020	8.718	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.036	-0.028	9.873	0.193	0.193	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.909	0.941	4.463	-2.391	-2.156	-0.001	-0.027	-0.208	0.000
59	A	59	ASP	-1	-0.815	-0.857	7.603	0.545	0.545	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.005	0.002	7.235	0.545	0.545	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.845	-0.924	9.408	1.353	1.353	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.054	-0.043	11.690	0.096	0.096	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.933	-0.972	14.517	0.684	0.684	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.027	0.008	17.889	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.055	-0.024	17.249	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.029	0.008	17.986	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.051	-0.035	16.312	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.019	0.001	10.915	0.079	0.079	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.845	-0.905	6.352	1.939	1.939	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.791	-0.872	10.003	0.114	0.114	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.004	0.018	11.337	-0.211	-0.211	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.948	0.953	14.991	-0.362	-0.362	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.036	-0.010	16.473	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.038	-0.029	19.994	0.020	0.020	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.011	0.016	23.654	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.897	-0.953	26.205	0.142	0.142	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.052	-0.033	25.091	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.010	-0.005	22.100	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.039	0.024	23.365	0.036	0.036	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.930	0.991	25.436	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.029	-0.027	23.773	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.019	0.004	18.491	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.041	0.001	20.438	0.059	0.059	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.013	0.011	22.247	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.028	-0.032	18.678	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.933	0.972	14.812	-1.050	-1.050	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.014	-0.006	12.073	0.135	0.135	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.015	-0.001	13.119	-0.151	-0.151	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.040	-0.028	11.632	0.119	0.119	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.010	-0.002	9.672	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.005	-0.028	11.211	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.023	0.010	11.645	0.070	0.070	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.001	0.008	13.893	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.018	-0.016	15.548	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.030	0.011	18.084	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.064	0.042	19.022	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.855	0.886	19.958	0.763	0.763	0.000	0.000	0.000	0.000
98	A	98	LYN	0	0.060	0.043	22.174	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.003	0.013	24.108	0.052	0.052	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.773	-0.883	24.119	-0.458	-0.458	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.848	-0.907	25.652	-0.565	-0.565	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.861	0.932	28.556	0.401	0.401	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.039	-0.020	28.414	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.792	-0.879	30.929	-0.284	-0.284	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.914	-0.944	32.537	-0.309	-0.309	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.063	-0.071	34.510	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.038	0.021	33.524	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.782	0.881	32.594	0.336	0.336	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.783	0.897	37.317	0.286	0.286	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.023	0.021	40.558	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.918	-0.949	39.840	-0.207	-0.207	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.834	-0.942	39.092	-0.209	-0.209	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.039	-0.016	38.903	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	0.011	36.639	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.056	0.027	35.054	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.033	-0.005	34.244	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.012	-0.017	35.107	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.005	0.015	30.771	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.753	-0.858	30.069	-0.324	-0.324	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.020	30.111	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.002	-0.019	30.374	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.006	0.017	26.821	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.038	-0.038	26.150	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.849	-0.921	26.502	-0.207	-0.207	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.010	0.009	24.624	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.025	0.007	20.492	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.747	-0.833	21.887	-0.224	-0.224	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.018	-0.041	23.341	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.014	0.027	20.438	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.028	0.013	17.300	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.761	0.855	19.945	0.202	0.202	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.905	0.955	21.937	0.333	0.333	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.031	0.018	15.802	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.797	-0.866	18.749	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.034	0.005	19.669	0.058	0.058	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.922	-0.958	19.520	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.058	-0.030	14.510	0.074	0.074	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.728	0.825	18.272	0.037	0.037	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.034	-0.005	21.295	0.037	0.037	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.922	0.962	16.452	-0.134	-0.134	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.788	0.886	12.155	-0.352	-0.352	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.066	0.027	19.914	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.083	-0.033	18.696	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.042	-0.021	17.238	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.890	-0.929	21.685	0.186	0.186	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.018	-0.007	20.670	0.032	0.032	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.025	-0.032	20.974	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.024	0.008	22.779	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.854	0.947	19.731	0.163	0.163	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.023	-0.015	20.675	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.046	0.004	19.911	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.022	-0.027	18.099	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.002	0.004	21.182	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.036	-0.003	24.467	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.016	-0.001	26.049	0.021	0.021	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.817	-0.912	27.660	0.061	0.061	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.071	-0.015	20.160	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.041	0.011	21.779	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.082	0.031	21.405	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.024	-0.011	20.840	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.007	-0.011	16.670	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.028	0.015	15.807	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.927	0.960	15.539	0.197	0.197	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.771	0.880	13.224	-0.261	-0.261	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.008	-0.010	11.173	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.018	0.009	10.707	-0.202	-0.202	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.812	-0.890	10.668	-1.066	-1.066	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.063	-0.028	5.650	-0.175	-0.175	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.029	-0.022	6.004	-0.704	-0.704	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.844	0.919	7.973	0.771	0.771	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.918	-0.955	5.525	-3.209	-3.209	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.949	-0.951	3.904	-9.624	-9.359	0.001	-0.123	-0.143	-0.001
173	A	173	VAL	0	-0.017	-0.029	7.605	0.577	0.577	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.917	-0.938	11.222	-1.456	-1.456	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.040	-0.027	13.241	0.208	0.208	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.048	-0.023	14.185	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.004	-0.003	16.654	0.051	0.051	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.021	-0.004	19.275	0.047	0.047	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.856	-0.908	21.518	-0.386	-0.386	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.869	-0.952	23.080	-0.254	-0.254	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.065	-0.033	24.952	0.032	0.032	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.047	20.686	0.026	0.026	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.001	0.006	21.614	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.017	-0.005	16.618	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.008	0.024	19.290	0.030	0.030	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.070	-0.003	18.021	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.842	0.918	20.642	0.364	0.364	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.734	0.873	22.978	0.374	0.374	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.029	-0.005	16.804	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.045	-0.006	18.549	0.068	0.068	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.044	0.024	15.115	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.032	-0.012	15.956	0.061	0.061	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.017	0.020	14.182	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.010	-0.011	16.178	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.030	0.024	16.332	0.066	0.066	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.015	0.002	15.336	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.922	0.957	18.770	-0.216	-0.216	0.000	0.000	0.000	0.000

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