FMO DATABASE

FMODB ID: QYL9Y

Calculation Name: 1E6O-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E6O

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2216840.021352
FMO2-HF: Nuclear repulsion	2133575.32134
FMO2-HF: Total energy	-83264.700012
FMO2-MP2: Total energy	-83505.685857

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-77.328	-75.096	0.053	-0.86	-1.427	0.005

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.976

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	H	3	GLN	0	-0.013	-0.006	3.571	-5.659	-3.903	0.000	-0.636	-1.121	0.004
4	H	4	LEU	0	-0.032	-0.025	5.987	-1.179	-1.179	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.045	0.026	9.779	-0.556	-0.556	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.000	-0.018	11.860	-0.267	-0.267	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.014	0.022	15.580	0.223	0.223	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.018	0.011	18.580	0.045	0.045	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.041	-0.016	20.964	-0.167	-0.167	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.887	-0.946	24.000	11.310	11.310	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.031	-0.005	26.794	-0.223	-0.223	0.000	0.000	0.000	0.000
12	H	12	ALA	0	0.023	0.009	30.543	-0.037	-0.037	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.855	0.903	32.655	-8.616	-8.616	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.024	-0.006	35.891	0.123	0.123	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.015	-0.002	37.286	-0.156	-0.156	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.039	-0.003	34.513	-0.011	-0.011	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.027	-0.024	31.566	0.090	0.090	0.000	0.000	0.000	0.000
18	H	18	VAL	0	0.037	0.021	26.388	-0.004	-0.004	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.941	0.968	23.601	-11.516	-11.516	0.000	0.000	0.000	0.000
20	H	20	MET	0	0.005	0.028	21.108	0.273	0.273	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.007	-0.022	17.862	0.186	0.186	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.022	0.003	14.091	0.187	0.187	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.963	0.996	10.586	-24.149	-24.149	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.002	0.003	9.381	1.200	1.200	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.065	-0.034	5.790	0.756	0.756	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.121	0.051	3.345	-0.003	0.269	0.055	-0.200	-0.128	0.001
27	H	27	TYR	0	-0.027	-0.010	3.896	-1.392	-1.233	-0.001	-0.022	-0.136	0.000
28	H	28	THR	0	0.018	0.008	6.867	-0.274	-0.274	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.051	0.016	10.516	-1.506	-1.506	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.025	-0.013	12.257	-0.677	-0.677	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.047	-0.014	12.587	-0.803	-0.803	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.024	-0.005	10.073	-0.012	-0.012	0.000	0.000	0.000	0.000
33	H	33	THR	0	-0.031	0.001	14.244	-0.377	-0.377	0.000	0.000	0.000	0.000
34	H	34	MET	0	0.012	0.003	12.099	1.058	1.058	0.000	0.000	0.000	0.000
35	H	35	HIS	0	-0.012	-0.005	16.484	-1.210	-1.210	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.041	0.014	17.700	0.782	0.782	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.030	-0.016	19.795	-0.564	-0.564	0.000	0.000	0.000	0.000
38	H	38	LYS	1	0.881	0.939	21.708	-9.627	-9.627	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.035	0.021	22.740	0.302	0.302	0.000	0.000	0.000	0.000
40	H	40	ARG	1	0.896	0.963	25.346	-8.953	-8.953	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.012	0.000	28.436	0.135	0.135	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.036	0.017	28.797	-0.304	-0.304	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.027	-0.014	28.917	-0.208	-0.208	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.028	0.012	27.447	0.356	0.356	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.006	0.002	21.645	0.062	0.062	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.854	-0.929	25.246	9.390	9.390	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.010	0.009	21.483	0.073	0.073	0.000	0.000	0.000	0.000
48	H	48	ILE	0	0.009	0.000	23.698	-0.474	-0.474	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.045	-0.005	23.505	-0.517	-0.517	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.052	-0.015	20.292	0.558	0.558	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.044	0.018	19.007	-0.548	-0.548	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.026	0.032	19.275	1.209	1.209	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.012	-0.012	16.133	-0.665	-0.665	0.000	0.000	0.000	0.000
54	H	54	SER	0	-0.068	-0.043	18.838	-0.291	-0.291	0.000	0.000	0.000	0.000
55	H	55	SER	0	0.002	-0.001	20.211	-0.270	-0.270	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.000	0.010	22.633	-0.431	-0.431	0.000	0.000	0.000	0.000
57	H	57	TYR	0	-0.011	0.007	24.196	-0.376	-0.376	0.000	0.000	0.000	0.000
58	H	58	SER	0	0.005	-0.007	23.803	0.465	0.465	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.017	0.007	25.245	-0.721	-0.721	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.034	0.015	25.905	0.472	0.472	0.000	0.000	0.000	0.000
61	H	61	ASN	0	-0.003	0.001	27.886	-0.551	-0.551	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.070	0.028	29.485	0.124	0.124	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.871	0.933	31.905	-9.108	-9.108	0.000	0.000	0.000	0.000
64	H	64	PHE	0	0.000	-0.009	28.734	-0.041	-0.041	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.918	0.968	30.898	-8.693	-8.693	0.000	0.000	0.000	0.000
66	H	66	ASP	-1	-0.875	-0.928	32.528	8.294	8.294	0.000	0.000	0.000	0.000
67	H	67	LYS	1	0.739	0.907	31.122	-8.985	-8.985	0.000	0.000	0.000	0.000
68	H	68	ALA	0	0.010	-0.023	26.573	0.166	0.166	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.052	-0.015	27.473	-0.241	-0.241	0.000	0.000	0.000	0.000
70	H	70	LEU	0	-0.009	-0.014	22.213	0.320	0.320	0.000	0.000	0.000	0.000
71	H	71	THR	0	0.005	0.007	22.918	-0.043	-0.043	0.000	0.000	0.000	0.000
72	H	72	ALA	0	-0.004	-0.015	18.546	0.624	0.624	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.809	-0.844	18.584	14.417	14.417	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.992	0.974	17.028	-15.443	-15.443	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.108	-0.083	16.196	0.920	0.920	0.000	0.000	0.000	0.000
76	H	76	SER	0	0.029	0.012	15.532	0.935	0.935	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.048	-0.018	11.777	1.503	1.503	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.012	-0.009	12.891	1.306	1.306	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.033	-0.002	15.462	-0.933	-0.933	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.006	-0.031	17.584	0.203	0.203	0.000	0.000	0.000	0.000
81	H	81	MET	0	0.017	0.018	20.768	-0.292	-0.292	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.040	-0.016	23.401	0.174	0.174	0.000	0.000	0.000	0.000
83	H	83	LEU	0	-0.002	0.010	26.561	-0.108	-0.108	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.035	0.005	29.364	-0.061	-0.061	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.052	0.012	33.069	-0.025	-0.025	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.041	-0.008	30.581	-0.066	-0.066	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.041	0.020	34.512	-0.318	-0.318	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.068	0.019	34.365	0.253	0.253	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.836	-0.918	33.998	8.499	8.499	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.842	-0.918	30.714	9.439	9.439	0.000	0.000	0.000	0.000
91	H	91	SER	0	-0.009	0.029	29.334	0.413	0.413	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.040	-0.030	26.540	-0.184	-0.184	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.009	0.036	20.881	0.129	0.129	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.005	-0.051	21.698	-0.209	-0.209	0.000	0.000	0.000	0.000
95	H	95	TYR	0	-0.001	0.004	16.667	0.580	0.580	0.000	0.000	0.000	0.000
96	H	97	SER	0	0.025	-0.006	13.526	0.519	0.519	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.878	0.937	7.635	-26.106	-26.106	0.000	0.000	0.000	0.000
98	H	99	PRO	0	-0.053	-0.002	11.871	1.005	1.005	0.000	0.000	0.000	0.000
99	H	100	VAL	0	-0.018	-0.009	10.636	0.292	0.292	0.000	0.000	0.000	0.000
100	H	101	VAL	0	-0.002	-0.010	13.637	-0.697	-0.697	0.000	0.000	0.000	0.000
101	H	102	ARG	1	0.936	0.970	11.911	-17.994	-17.994	0.000	0.000	0.000	0.000
102	H	103	LEU	0	0.020	0.013	18.519	-0.371	-0.371	0.000	0.000	0.000	0.000
103	H	104	GLY	0	0.058	0.023	20.386	-0.596	-0.596	0.000	0.000	0.000	0.000
104	H	105	TYR	0	-0.013	-0.001	17.528	0.629	0.629	0.000	0.000	0.000	0.000
105	H	106	ASN	0	-0.047	-0.021	15.105	-0.200	-0.200	0.000	0.000	0.000	0.000
106	H	107	PHE	0	0.031	-0.010	14.373	0.750	0.750	0.000	0.000	0.000	0.000
107	H	108	ASP	-1	-0.779	-0.894	9.961	22.955	22.955	0.000	0.000	0.000	0.000
108	H	109	TYR	0	0.007	0.018	5.773	2.692	2.737	-0.001	-0.002	-0.042	0.000
109	H	110	TRP	0	-0.012	-0.024	10.235	-1.939	-1.939	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.023	0.018	10.843	1.379	1.379	0.000	0.000	0.000	0.000
111	H	112	GLN	0	0.023	0.010	12.645	0.150	0.150	0.000	0.000	0.000	0.000
112	H	113	GLY	0	-0.022	-0.005	14.405	-0.876	-0.876	0.000	0.000	0.000	0.000
113	H	114	SER	0	-0.049	-0.037	17.696	0.267	0.267	0.000	0.000	0.000	0.000
114	H	115	THR	0	0.006	-0.007	20.503	-0.436	-0.436	0.000	0.000	0.000	0.000
115	H	116	LEU	0	-0.007	0.008	23.965	-0.053	-0.053	0.000	0.000	0.000	0.000
116	H	117	THR	0	-0.029	-0.018	26.992	-0.271	-0.271	0.000	0.000	0.000	0.000
117	H	118	VAL	0	-0.017	-0.007	30.463	-0.051	-0.051	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.044	0.007	33.397	-0.251	-0.251	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.006	0.004	36.445	0.156	0.156	0.000	0.000	0.000	0.000
120	H	121	ALA	0	0.048	0.048	37.721	-0.128	-0.128	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.970	0.985	37.346	-7.129	-7.129	0.000	0.000	0.000	0.000
122	H	123	THR	0	-0.005	-0.017	33.391	-0.058	-0.058	0.000	0.000	0.000	0.000
123	H	124	THR	0	-0.071	-0.029	36.005	-0.278	-0.278	0.000	0.000	0.000	0.000
124	H	125	PRO	0	0.025	0.010	35.732	0.165	0.165	0.000	0.000	0.000	0.000
125	H	126	PRO	0	-0.006	0.012	34.414	-0.199	-0.199	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.013	0.008	37.380	-0.108	-0.108	0.000	0.000	0.000	0.000
127	H	128	VAL	0	-0.001	-0.014	36.207	0.030	0.030	0.000	0.000	0.000	0.000
128	H	129	TYR	0	-0.020	-0.023	39.363	-0.129	-0.129	0.000	0.000	0.000	0.000
129	H	130	PRO	0	0.012	0.003	41.089	0.165	0.165	0.000	0.000	0.000	0.000
130	H	131	LEU	0	-0.039	-0.007	40.504	-0.163	-0.163	0.000	0.000	0.000	0.000
131	H	132	ALA	0	0.034	0.016	43.109	0.119	0.119	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.004	0.000	45.375	-0.103	-0.103	0.000	0.000	0.000	0.000
133	H	134	GLY	0	0.030	0.011	47.966	-0.043	-0.043	0.000	0.000	0.000	0.000
134	H	135	SER	0	-0.062	-0.026	51.367	-0.113	-0.113	0.000	0.000	0.000	0.000
135	H	136	ALA	0	0.050	0.002	51.740	-0.095	-0.095	0.000	0.000	0.000	0.000
136	H	137	ALA	0	0.020	0.016	47.354	-0.015	-0.015	0.000	0.000	0.000	0.000
137	H	138	GLN	0	0.046	0.034	48.877	0.172	0.172	0.000	0.000	0.000	0.000
138	H	139	THR	0	-0.044	-0.026	50.884	-0.015	-0.015	0.000	0.000	0.000	0.000
139	H	140	ASN	0	-0.044	-0.011	46.872	-0.103	-0.103	0.000	0.000	0.000	0.000
140	H	141	SER	0	0.024	0.011	46.075	0.056	0.056	0.000	0.000	0.000	0.000
141	H	142	MET	0	-0.058	-0.012	41.681	0.183	0.183	0.000	0.000	0.000	0.000
142	H	143	VAL	0	0.034	0.016	42.635	-0.144	-0.144	0.000	0.000	0.000	0.000
143	H	144	THR	0	-0.029	-0.025	40.119	0.154	0.154	0.000	0.000	0.000	0.000
144	H	145	LEU	0	-0.034	-0.013	39.788	-0.175	-0.175	0.000	0.000	0.000	0.000
145	H	146	GLY	0	0.077	0.007	38.360	0.162	0.162	0.000	0.000	0.000	0.000
146	H	147	CYS	0	-0.098	0.003	34.128	0.074	0.074	0.000	0.000	0.000	0.000
147	H	148	LEU	0	-0.004	0.010	37.732	0.117	0.117	0.000	0.000	0.000	0.000
148	H	149	VAL	0	-0.008	-0.004	33.983	-0.087	-0.087	0.000	0.000	0.000	0.000
149	H	150	LYS	1	0.996	0.971	37.208	-6.996	-6.996	0.000	0.000	0.000	0.000
150	H	151	GLY	0	0.002	0.004	39.533	-0.029	-0.029	0.000	0.000	0.000	0.000
151	H	152	TYR	0	0.012	0.005	31.682	-0.123	-0.123	0.000	0.000	0.000	0.000
152	H	153	PHE	0	0.014	0.022	34.360	0.027	0.027	0.000	0.000	0.000	0.000
153	H	154	PRO	0	0.003	0.002	30.236	-0.104	-0.104	0.000	0.000	0.000	0.000
154	H	155	GLU	-1	-0.783	-0.877	28.429	9.969	9.969	0.000	0.000	0.000	0.000
155	H	156	PRO	0	-0.025	-0.022	24.667	0.128	0.128	0.000	0.000	0.000	0.000
156	H	157	VAL	0	0.016	-0.010	27.945	-0.051	-0.051	0.000	0.000	0.000	0.000
157	H	158	THR	0	-0.060	-0.022	24.174	0.246	0.246	0.000	0.000	0.000	0.000
158	H	159	VAL	0	0.019	-0.012	27.324	-0.318	-0.318	0.000	0.000	0.000	0.000
159	H	160	THR	0	-0.018	-0.007	26.334	0.325	0.325	0.000	0.000	0.000	0.000
160	H	161	TRP	0	0.008	-0.002	29.254	-0.408	-0.408	0.000	0.000	0.000	0.000
161	H	162	ASN	0	0.012	-0.005	31.285	0.124	0.124	0.000	0.000	0.000	0.000
162	H	163	SER	0	-0.018	-0.026	28.768	0.070	0.070	0.000	0.000	0.000	0.000
163	H	164	GLY	0	-0.006	0.002	26.906	0.423	0.423	0.000	0.000	0.000	0.000
164	H	165	SER	0	-0.043	-0.015	27.871	0.114	0.114	0.000	0.000	0.000	0.000
165	H	166	LEU	0	-0.042	-0.008	30.205	-0.213	-0.213	0.000	0.000	0.000	0.000
166	H	167	SER	0	0.020	-0.009	27.183	-0.016	-0.016	0.000	0.000	0.000	0.000
167	H	168	SER	0	0.022	0.004	29.499	-0.007	-0.007	0.000	0.000	0.000	0.000
168	H	169	GLY	0	0.023	0.022	31.062	-0.052	-0.052	0.000	0.000	0.000	0.000
169	H	170	VAL	0	-0.052	-0.022	30.587	-0.262	-0.262	0.000	0.000	0.000	0.000
170	H	171	HIS	0	0.025	0.029	31.554	0.338	0.338	0.000	0.000	0.000	0.000
171	H	172	THR	0	-0.005	-0.010	29.651	-0.337	-0.337	0.000	0.000	0.000	0.000
172	H	173	PHE	0	-0.029	-0.009	30.906	0.184	0.184	0.000	0.000	0.000	0.000
173	H	174	PRO	0	0.012	-0.002	30.647	0.110	0.110	0.000	0.000	0.000	0.000
174	H	175	ALA	0	0.020	0.016	31.723	-0.290	-0.290	0.000	0.000	0.000	0.000
175	H	176	VAL	0	-0.029	-0.007	33.721	0.017	0.017	0.000	0.000	0.000	0.000
176	H	177	LEU	0	-0.025	-0.019	36.243	-0.020	-0.020	0.000	0.000	0.000	0.000
177	H	178	GLN	0	-0.018	-0.020	38.232	-0.131	-0.131	0.000	0.000	0.000	0.000
178	H	179	SER	0	-0.029	-0.018	41.858	-0.042	-0.042	0.000	0.000	0.000	0.000
179	H	180	ASP	-1	-0.935	-0.966	39.809	7.352	7.352	0.000	0.000	0.000	0.000
180	H	181	LEU	0	-0.033	-0.005	38.479	0.155	0.155	0.000	0.000	0.000	0.000
181	H	182	TYR	0	-0.010	0.003	32.866	-0.064	-0.064	0.000	0.000	0.000	0.000
182	H	183	THR	0	-0.002	-0.008	36.710	-0.120	-0.120	0.000	0.000	0.000	0.000
183	H	184	LEU	0	-0.005	0.025	31.308	0.009	0.009	0.000	0.000	0.000	0.000
184	H	185	SER	0	0.009	-0.001	35.629	-0.153	-0.153	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.010	0.002	32.424	0.176	0.176	0.000	0.000	0.000	0.000
186	H	187	SER	0	0.024	0.010	35.016	-0.147	-0.147	0.000	0.000	0.000	0.000
187	H	188	VAL	0	0.035	0.017	34.736	0.269	0.269	0.000	0.000	0.000	0.000
188	H	189	THR	0	-0.009	0.007	36.458	-0.332	-0.332	0.000	0.000	0.000	0.000
189	H	190	VAL	0	-0.011	0.001	37.218	0.229	0.229	0.000	0.000	0.000	0.000
190	H	191	PRO	0	0.066	0.016	39.271	-0.206	-0.206	0.000	0.000	0.000	0.000
191	H	192	SER	0	0.043	0.019	42.531	0.060	0.060	0.000	0.000	0.000	0.000
192	H	193	SER	0	-0.009	-0.004	44.682	-0.028	-0.028	0.000	0.000	0.000	0.000
193	H	194	THR	0	-0.045	-0.019	39.171	0.108	0.108	0.000	0.000	0.000	0.000
194	H	195	TRP	0	0.030	0.023	41.999	0.004	0.004	0.000	0.000	0.000	0.000
195	H	196	PRO	0	-0.036	-0.046	43.924	-0.102	-0.102	0.000	0.000	0.000	0.000
196	H	197	SER	0	-0.051	-0.017	44.686	0.047	0.047	0.000	0.000	0.000	0.000
197	H	198	GLU	-1	-0.855	-0.916	40.392	7.627	7.627	0.000	0.000	0.000	0.000
198	H	199	THR	0	-0.062	-0.044	38.918	-0.114	-0.114	0.000	0.000	0.000	0.000
199	H	200	VAL	0	0.029	0.023	37.195	0.218	0.218	0.000	0.000	0.000	0.000
200	H	201	THR	0	0.006	-0.014	35.883	-0.308	-0.308	0.000	0.000	0.000	0.000
201	H	203	ASN	0	0.038	0.003	30.262	-0.062	-0.062	0.000	0.000	0.000	0.000
202	H	204	VAL	0	-0.008	-0.005	30.780	0.220	0.220	0.000	0.000	0.000	0.000
203	H	205	ALA	0	0.002	0.005	27.708	-0.087	-0.087	0.000	0.000	0.000	0.000
204	H	206	HIS	0	0.037	0.035	29.373	0.018	0.018	0.000	0.000	0.000	0.000
205	H	207	PRO	0	0.018	-0.003	25.381	-0.182	-0.182	0.000	0.000	0.000	0.000
206	H	208	ALA	0	0.024	0.028	27.956	-0.077	-0.077	0.000	0.000	0.000	0.000
207	H	209	SER	0	-0.026	-0.026	29.988	-0.213	-0.213	0.000	0.000	0.000	0.000
208	H	210	SER	0	-0.035	-0.016	30.116	-0.076	-0.076	0.000	0.000	0.000	0.000
209	H	211	THR	0	-0.011	-0.010	31.148	-0.260	-0.260	0.000	0.000	0.000	0.000
210	H	212	LYS	1	0.948	0.959	27.497	-10.758	-10.758	0.000	0.000	0.000	0.000
211	H	213	VAL	0	-0.009	-0.006	32.740	-0.310	-0.310	0.000	0.000	0.000	0.000
212	H	214	ASP	-1	-0.817	-0.880	33.363	9.736	9.736	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.886	0.937	35.901	-7.820	-7.820	0.000	0.000	0.000	0.000
214	H	216	LYS	1	0.968	0.982	38.629	-7.373	-7.373	0.000	0.000	0.000	0.000
215	H	217	ILE	0	-0.011	-0.015	39.675	-0.172	-0.172	0.000	0.000	0.000	0.000
216	H	218	VAL	0	-0.021	0.002	42.360	-0.002	-0.002	0.000	0.000	0.000	0.000
217	H	219	PRO	0	0.024	0.018	45.930	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU)