FMO DATABASE

FMODB ID: GYQL1

Calculation Name: 12E8-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 12E8

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2212262.209561
FMO2-HF: Nuclear repulsion	2128454.260069
FMO2-HF: Total energy	-83807.949492
FMO2-MP2: Total energy	-84052.66625

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.
37.991	40.709	0.05	-1.281	-1.485	0.003

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 : -0.884 / q_NPA : -0.950

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	-0.038	-0.022	3.300	-7.297	-4.732	0.052	-1.235	-1.381	0.003
4	H	4	LEU	0	0.026	0.020	5.573	-2.299	-2.299	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.027	-0.012	8.944	-1.642	-1.642	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.024	-0.016	10.893	-0.250	-0.250	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.032	0.036	14.667	-0.048	-0.048	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.003	-0.002	17.500	0.114	0.114	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.040	-0.023	19.494	-0.212	-0.212	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.909	-0.937	22.529	11.116	11.116	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.025	-0.015	25.756	-0.107	-0.107	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.002	-0.007	28.793	-0.188	-0.188	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.979	0.982	31.499	-8.124	-8.124	0.000	0.000	0.000	0.000
14	H	14	SER	0	0.020	-0.013	34.904	0.180	0.180	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.052	-0.021	36.330	-0.208	-0.208	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.063	-0.023	33.722	-0.058	-0.058	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.005	-0.018	31.218	0.024	0.024	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.006	0.009	25.726	-0.097	-0.097	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.885	0.942	23.609	-11.684	-11.684	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.013	0.022	20.443	0.067	0.067	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.009	-0.006	17.699	0.081	0.081	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.002	0.023	14.065	0.299	0.299	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.006	-0.008	11.272	-0.456	-0.456	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.010	0.013	9.571	1.223	1.223	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.014	-0.005	5.464	-1.977	-1.977	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.004	-0.005	4.038	2.908	2.894	-0.001	-0.040	0.055	0.000
27	H	27	PHE	0	-0.035	-0.023	4.900	3.871	4.038	-0.001	-0.006	-0.159	0.000
28	H	28	ASN	0	-0.004	0.007	8.069	-2.685	-2.685	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.013	-0.008	11.864	0.458	0.458	0.000	0.000	0.000	0.000
30	H	30	LYS	1	0.762	0.874	13.959	-16.762	-16.762	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.835	-0.902	14.715	17.874	17.874	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.061	-0.043	9.829	2.279	2.279	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.028	0.032	15.460	-1.012	-1.012	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.040	-0.037	14.214	1.209	1.209	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.042	0.026	16.727	-1.727	-1.727	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.016	0.001	17.487	0.785	0.785	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.031	-0.016	18.717	-0.602	-0.602	0.000	0.000	0.000	0.000
38	H	38	LYS	1	0.857	0.941	20.557	-10.375	-10.375	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.047	0.024	20.913	0.411	0.411	0.000	0.000	0.000	0.000
40	H	40	ARG	1	0.827	0.897	23.739	-9.754	-9.754	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.057	0.016	26.815	0.173	0.173	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.936	-0.963	27.915	10.182	10.182	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.867	0.931	27.530	-9.856	-9.856	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.022	0.013	25.257	0.396	0.396	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.023	-0.009	19.388	-0.274	-0.274	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.832	-0.904	23.397	10.273	10.273	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.025	-0.019	21.324	-0.078	-0.078	0.000	0.000	0.000	0.000
48	H	48	ILE	0	-0.047	-0.024	22.973	-0.581	-0.581	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.047	0.012	23.241	-0.624	-0.624	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.070	-0.042	20.984	0.908	0.908	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.009	-0.006	20.143	-0.701	-0.701	0.000	0.000	0.000	0.000
52	H	52	ASP	-1	-0.787	-0.893	20.460	15.136	15.136	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.080	-0.062	17.368	-0.609	-0.609	0.000	0.000	0.000	0.000
54	H	53	GLU	-1	-0.855	-0.907	20.418	14.535	14.535	0.000	0.000	0.000	0.000
55	H	54	ILE	0	-0.041	-0.018	21.803	-0.545	-0.545	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.065	-0.022	24.047	-0.500	-0.500	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.892	-0.942	25.593	10.804	10.804	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.060	-0.041	24.805	0.486	0.486	0.000	0.000	0.000	0.000
59	H	58	GLU	-1	-0.881	-0.923	25.833	10.990	10.990	0.000	0.000	0.000	0.000
60	H	59	TYR	0	-0.006	0.011	26.296	0.487	0.487	0.000	0.000	0.000	0.000
61	H	60	VAL	0	0.038	0.025	28.138	-0.407	-0.407	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.035	-0.009	29.860	-0.104	-0.104	0.000	0.000	0.000	0.000
63	H	62	LYS	1	0.771	0.876	30.486	-10.219	-10.219	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.002	-0.020	27.867	-0.071	-0.071	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.074	0.043	30.884	0.274	0.274	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.026	-0.002	32.715	-0.263	-0.263	0.000	0.000	0.000	0.000
67	H	66	LYS	1	0.720	0.879	29.879	-9.440	-9.440	0.000	0.000	0.000	0.000
68	H	67	ALA	0	0.034	-0.008	26.513	0.107	0.107	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.045	-0.017	27.423	-0.309	-0.309	0.000	0.000	0.000	0.000
70	H	69	MET	0	-0.011	0.009	22.812	0.342	0.342	0.000	0.000	0.000	0.000
71	H	70	THR	0	0.000	-0.008	23.141	-0.350	-0.350	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.016	0.002	19.408	0.586	0.586	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.767	-0.859	19.134	13.631	13.631	0.000	0.000	0.000	0.000
74	H	73	THR	0	0.027	0.013	17.132	0.596	0.596	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.065	-0.019	16.366	0.739	0.739	0.000	0.000	0.000	0.000
76	H	75	SER	0	-0.094	-0.073	16.024	0.560	0.560	0.000	0.000	0.000	0.000
77	H	76	ASN	0	0.030	0.010	12.196	0.703	0.703	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.010	0.007	13.563	1.100	1.100	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.018	0.020	16.172	-0.802	-0.802	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.019	-0.047	18.249	0.042	0.042	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.021	0.027	21.077	-0.257	-0.257	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.034	-0.008	23.148	0.029	0.029	0.000	0.000	0.000	0.000
83	H	82	LEU	0	0.039	0.021	25.294	-0.135	-0.135	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.061	0.025	28.762	-0.079	-0.079	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.007	-0.014	32.482	-0.008	-0.008	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.054	-0.011	29.529	-0.050	-0.050	0.000	0.000	0.000	0.000
87	H	83	THR	0	0.004	-0.005	33.502	-0.370	-0.370	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.066	0.022	33.305	0.168	0.168	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.799	-0.875	32.822	9.053	9.053	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.807	-0.893	29.598	9.840	9.840	0.000	0.000	0.000	0.000
91	H	87	THR	0	0.036	0.033	28.243	0.388	0.388	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.063	-0.034	25.091	-0.139	-0.139	0.000	0.000	0.000	0.000
93	H	89	VAL	0	0.016	0.025	19.385	-0.059	-0.059	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.050	-0.055	20.642	-0.140	-0.140	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.006	0.015	15.235	0.357	0.357	0.000	0.000	0.000	0.000
96	H	93	ASN	0	-0.023	-0.024	12.740	1.026	1.026	0.000	0.000	0.000	0.000
97	H	94	ALA	0	0.031	0.007	11.407	-1.071	-1.071	0.000	0.000	0.000	0.000
98	H	95	GLY	0	0.035	0.008	12.573	1.595	1.595	0.000	0.000	0.000	0.000
99	H	96	HIS	0	-0.025	0.000	11.357	0.819	0.819	0.000	0.000	0.000	0.000
100	H	97	ASP	-1	-0.781	-0.888	15.062	16.113	16.113	0.000	0.000	0.000	0.000
101	H	98	TYR	0	-0.057	-0.014	14.626	-0.583	-0.583	0.000	0.000	0.000	0.000
102	H	99	ASP	-1	-0.878	-0.926	16.518	18.619	18.619	0.000	0.000	0.000	0.000
103	H	100	ARG	1	0.940	0.946	18.792	-13.321	-13.321	0.000	0.000	0.000	0.000
104	H	100	GLY	0	0.003	0.001	19.127	-0.715	-0.715	0.000	0.000	0.000	0.000
105	H	100	ARG	1	0.798	0.904	13.586	-21.443	-21.443	0.000	0.000	0.000	0.000
106	H	100	PHE	0	0.014	0.006	14.171	0.262	0.262	0.000	0.000	0.000	0.000
107	H	101	PRO	0	-0.038	-0.013	9.106	-0.004	-0.004	0.000	0.000	0.000	0.000
108	H	102	TYR	0	0.027	0.009	5.817	4.629	4.629	0.000	0.000	0.000	0.000
109	H	103	TRP	0	-0.002	-0.005	9.073	-3.900	-3.900	0.000	0.000	0.000	0.000
110	H	104	GLY	0	0.056	0.025	9.532	1.790	1.790	0.000	0.000	0.000	0.000
111	H	105	GLN	0	-0.030	-0.019	11.634	0.653	0.653	0.000	0.000	0.000	0.000
112	H	106	GLY	0	-0.016	-0.001	13.081	-0.930	-0.930	0.000	0.000	0.000	0.000
113	H	107	THR	0	-0.027	-0.024	16.538	0.143	0.143	0.000	0.000	0.000	0.000
114	H	108	LEU	0	-0.038	-0.011	19.499	-0.298	-0.298	0.000	0.000	0.000	0.000
115	H	109	VAL	0	0.025	0.020	22.787	-0.157	-0.157	0.000	0.000	0.000	0.000
116	H	110	THR	0	0.004	-0.015	25.829	-0.051	-0.051	0.000	0.000	0.000	0.000
117	H	111	VAL	0	-0.004	0.009	29.223	-0.149	-0.149	0.000	0.000	0.000	0.000
118	H	112	SER	0	0.004	-0.006	32.338	-0.219	-0.219	0.000	0.000	0.000	0.000
119	H	113	ALA	0	-0.026	-0.015	35.832	0.028	0.028	0.000	0.000	0.000	0.000
120	H	114	ALA	0	0.022	0.033	38.298	-0.204	-0.204	0.000	0.000	0.000	0.000
121	H	115	LYS	1	0.930	0.960	38.703	-6.902	-6.902	0.000	0.000	0.000	0.000
122	H	116	THR	0	-0.030	-0.019	36.334	-0.024	-0.024	0.000	0.000	0.000	0.000
123	H	117	THR	0	-0.011	0.003	38.899	-0.248	-0.248	0.000	0.000	0.000	0.000
124	H	118	PRO	0	0.033	0.017	39.858	0.195	0.195	0.000	0.000	0.000	0.000
125	H	119	PRO	0	-0.023	0.003	39.267	-0.082	-0.082	0.000	0.000	0.000	0.000
126	H	120	SER	0	0.004	0.006	41.812	-0.122	-0.122	0.000	0.000	0.000	0.000
127	H	121	VAL	0	-0.003	-0.013	42.061	0.110	0.110	0.000	0.000	0.000	0.000
128	H	122	TYR	0	-0.024	-0.025	44.636	-0.158	-0.158	0.000	0.000	0.000	0.000
129	H	123	PRO	0	0.005	0.002	45.893	0.148	0.148	0.000	0.000	0.000	0.000
130	H	124	LEU	0	-0.012	-0.008	44.390	-0.083	-0.083	0.000	0.000	0.000	0.000
131	H	125	ALA	0	0.013	0.007	47.676	0.096	0.096	0.000	0.000	0.000	0.000
132	H	126	PRO	0	0.012	0.016	49.918	-0.037	-0.037	0.000	0.000	0.000	0.000
133	H	127	GLY	0	0.077	0.034	52.119	-0.090	-0.090	0.000	0.000	0.000	0.000
134	H	128	SER	0	-0.037	-0.019	55.735	0.026	0.026	0.000	0.000	0.000	0.000
135	H	129	ALA	0	-0.010	-0.003	56.849	-0.115	-0.115	0.000	0.000	0.000	0.000
136	H	130	ALA	0	-0.006	-0.007	58.135	0.067	0.067	0.000	0.000	0.000	0.000
137	H	131	GLN	0	0.009	-0.009	57.501	-0.033	-0.033	0.000	0.000	0.000	0.000
138	H	132	THR	0	-0.058	-0.020	57.815	-0.003	-0.003	0.000	0.000	0.000	0.000
139	H	133	ASN	0	0.048	0.019	50.256	0.024	0.024	0.000	0.000	0.000	0.000
140	H	134	SER	0	0.016	0.019	50.210	-0.003	-0.003	0.000	0.000	0.000	0.000
141	H	135	MET	0	-0.033	-0.005	45.220	-0.022	-0.022	0.000	0.000	0.000	0.000
142	H	136	VAL	0	0.040	0.036	47.439	-0.074	-0.074	0.000	0.000	0.000	0.000
143	H	137	THR	0	-0.027	-0.028	43.018	0.112	0.112	0.000	0.000	0.000	0.000
144	H	138	LEU	0	-0.022	-0.002	44.503	-0.148	-0.148	0.000	0.000	0.000	0.000
145	H	139	GLY	0	0.060	0.006	42.725	0.207	0.207	0.000	0.000	0.000	0.000
146	H	140	CYS	0	-0.109	-0.011	40.837	-0.084	-0.084	0.000	0.000	0.000	0.000
147	H	141	LEU	0	0.000	0.019	41.477	0.173	0.173	0.000	0.000	0.000	0.000
148	H	142	VAL	0	-0.009	0.002	38.564	-0.154	-0.154	0.000	0.000	0.000	0.000
149	H	143	LYS	1	0.943	0.940	40.437	-6.751	-6.751	0.000	0.000	0.000	0.000
150	H	144	GLY	0	0.023	0.018	41.762	-0.109	-0.109	0.000	0.000	0.000	0.000
151	H	145	TYR	0	0.049	0.036	34.739	-0.120	-0.120	0.000	0.000	0.000	0.000
152	H	146	PHE	0	0.057	0.041	34.462	0.174	0.174	0.000	0.000	0.000	0.000
153	H	147	PRO	0	-0.009	-0.004	32.279	-0.218	-0.218	0.000	0.000	0.000	0.000
154	H	148	GLU	-1	-0.839	-0.900	30.481	9.594	9.594	0.000	0.000	0.000	0.000
155	H	149	PRO	0	0.006	-0.014	28.358	0.074	0.074	0.000	0.000	0.000	0.000
156	H	150	VAL	0	0.011	-0.016	31.364	-0.199	-0.199	0.000	0.000	0.000	0.000
157	H	151	THR	0	-0.020	-0.005	30.440	0.248	0.248	0.000	0.000	0.000	0.000
158	H	152	VAL	0	-0.021	-0.025	33.165	-0.257	-0.257	0.000	0.000	0.000	0.000
159	H	153	THR	0	-0.027	-0.011	33.924	0.253	0.253	0.000	0.000	0.000	0.000
160	H	154	TRP	0	0.030	0.012	36.427	-0.313	-0.313	0.000	0.000	0.000	0.000
161	H	155	ASN	0	-0.007	-0.023	39.164	0.046	0.046	0.000	0.000	0.000	0.000
162	H	156	SER	0	-0.010	-0.011	38.496	-0.042	-0.042	0.000	0.000	0.000	0.000
163	H	157	GLY	0	-0.005	0.005	35.527	0.142	0.142	0.000	0.000	0.000	0.000
164	H	158	SER	0	-0.019	-0.008	35.904	0.103	0.103	0.000	0.000	0.000	0.000
165	H	159	LEU	0	-0.055	-0.014	38.493	-0.008	-0.008	0.000	0.000	0.000	0.000
166	H	160	SER	0	0.028	0.008	33.222	0.037	0.037	0.000	0.000	0.000	0.000
167	H	161	SER	0	0.022	0.013	34.584	0.142	0.142	0.000	0.000	0.000	0.000
168	H	162	GLY	0	0.022	-0.006	35.818	-0.202	-0.202	0.000	0.000	0.000	0.000
169	H	163	VAL	0	-0.040	-0.016	34.906	-0.188	-0.188	0.000	0.000	0.000	0.000
170	H	164	HIS	0	-0.038	-0.001	34.416	0.381	0.381	0.000	0.000	0.000	0.000
171	H	165	THR	0	0.024	0.008	32.835	-0.376	-0.376	0.000	0.000	0.000	0.000
172	H	166	PHE	0	-0.024	-0.002	32.637	0.284	0.284	0.000	0.000	0.000	0.000
173	H	167	PRO	0	0.039	0.009	30.260	-0.041	-0.041	0.000	0.000	0.000	0.000
174	H	168	ALA	0	-0.012	0.012	32.298	-0.282	-0.282	0.000	0.000	0.000	0.000
175	H	169	VAL	0	-0.007	-0.001	33.603	0.165	0.165	0.000	0.000	0.000	0.000
176	H	170	LEU	0	-0.002	-0.005	35.013	-0.159	-0.159	0.000	0.000	0.000	0.000
177	H	171	GLN	0	-0.013	-0.006	37.924	-0.146	-0.146	0.000	0.000	0.000	0.000
178	H	172	SER	0	-0.009	-0.023	41.697	-0.040	-0.040	0.000	0.000	0.000	0.000
179	H	173	ASP	-1	-0.908	-0.948	39.331	7.193	7.193	0.000	0.000	0.000	0.000
180	H	174	LEU	0	-0.026	0.015	39.099	0.145	0.145	0.000	0.000	0.000	0.000
181	H	175	TYR	0	-0.047	-0.040	31.704	-0.075	-0.075	0.000	0.000	0.000	0.000
182	H	176	THR	0	-0.052	-0.048	37.970	-0.228	-0.228	0.000	0.000	0.000	0.000
183	H	177	LEU	0	0.021	0.033	34.203	0.150	0.150	0.000	0.000	0.000	0.000
184	H	178	SER	0	0.010	-0.007	37.825	-0.301	-0.301	0.000	0.000	0.000	0.000
185	H	179	SER	0	0.003	-0.002	36.493	0.179	0.179	0.000	0.000	0.000	0.000
186	H	180	SER	0	0.026	0.005	38.419	-0.221	-0.221	0.000	0.000	0.000	0.000
187	H	181	VAL	0	0.024	0.009	38.824	0.222	0.222	0.000	0.000	0.000	0.000
188	H	182	THR	0	-0.005	0.006	40.710	-0.230	-0.230	0.000	0.000	0.000	0.000
189	H	183	VAL	0	0.032	0.026	41.993	0.143	0.143	0.000	0.000	0.000	0.000
190	H	184	PRO	0	0.048	0.000	44.572	-0.102	-0.102	0.000	0.000	0.000	0.000
191	H	185	SER	0	0.021	-0.003	47.536	-0.073	-0.073	0.000	0.000	0.000	0.000
192	H	186	SER	0	-0.022	-0.005	50.842	-0.051	-0.051	0.000	0.000	0.000	0.000
193	H	187	THR	0	-0.047	-0.028	47.633	-0.030	-0.030	0.000	0.000	0.000	0.000
194	H	188	TRP	0	-0.002	0.036	48.751	0.009	0.009	0.000	0.000	0.000	0.000
195	H	189	PRO	0	-0.025	-0.028	50.828	-0.042	-0.042	0.000	0.000	0.000	0.000
196	H	190	SER	0	-0.043	-0.030	52.903	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	191	GLU	-1	-0.879	-0.939	48.522	6.312	6.312	0.000	0.000	0.000	0.000
198	H	192	THR	0	-0.034	-0.030	47.620	-0.001	-0.001	0.000	0.000	0.000	0.000
199	H	193	VAL	0	0.056	0.043	44.044	0.114	0.114	0.000	0.000	0.000	0.000
200	H	194	THR	0	-0.013	-0.014	44.127	-0.171	-0.171	0.000	0.000	0.000	0.000
201	H	196	ASN	0	0.030	-0.003	38.495	-0.011	-0.011	0.000	0.000	0.000	0.000
202	H	197	VAL	0	0.012	0.005	37.829	0.239	0.239	0.000	0.000	0.000	0.000
203	H	198	ALA	0	-0.026	-0.009	34.899	-0.182	-0.182	0.000	0.000	0.000	0.000
204	H	199	HIS	0	0.040	0.033	34.961	0.013	0.013	0.000	0.000	0.000	0.000
205	H	200	PRO	0	0.018	-0.003	31.207	-0.179	-0.179	0.000	0.000	0.000	0.000
206	H	201	ALA	0	0.009	0.013	33.343	-0.102	-0.102	0.000	0.000	0.000	0.000
207	H	202	SER	0	-0.009	-0.031	34.639	-0.157	-0.157	0.000	0.000	0.000	0.000
208	H	203	SER	0	-0.047	-0.018	36.951	-0.171	-0.171	0.000	0.000	0.000	0.000
209	H	204	THR	0	-0.008	0.011	38.288	-0.263	-0.263	0.000	0.000	0.000	0.000
210	H	205	LYS	1	0.940	0.954	35.536	-7.790	-7.790	0.000	0.000	0.000	0.000
211	H	206	VAL	0	-0.001	0.000	40.442	-0.200	-0.200	0.000	0.000	0.000	0.000
212	H	207	ASP	-1	-0.831	-0.893	42.122	7.271	7.271	0.000	0.000	0.000	0.000
213	H	208	LYS	1	0.885	0.938	44.277	-6.512	-6.512	0.000	0.000	0.000	0.000
214	H	209	LYS	1	0.942	0.974	45.927	-5.866	-5.866	0.000	0.000	0.000	0.000
215	H	210	ILE	0	-0.002	-0.009	45.635	-0.102	-0.102	0.000	0.000	0.000	0.000
216	H	211	VAL	0	-0.035	-0.017	49.205	-0.039	-0.039	0.000	0.000	0.000	0.000
217	H	212	PRO	0	0.017	-0.007	52.930	0.022	0.022	0.000	0.000	0.000	0.000
218	H	213	ARG	1	0.793	0.885	55.129	-5.408	-5.408	0.000	0.000	0.000	0.000
219	H	214	ASP	-1	-0.809	-0.875	54.239	5.637	5.637	0.000	0.000	0.000	0.000

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