FMO DATABASE

FMODB ID: YZ7Y2

Calculation Name: 1OSP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OSP

Chain ID: H

ChEMBL ID:

UniProt ID: P01867

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2207115.127416
FMO2-HF: Nuclear repulsion	2124484.993059
FMO2-HF: Total energy	-82630.134357
FMO2-MP2: Total energy	-82870.211655

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.
-9.998	-3.826	0.928	-2.974	-4.125	0.014

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 : -0.916 / q_NPA : -0.964

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	-0.008	0.002	2.994	-1.371	1.780	0.183	-1.475	-1.858	-0.001
4	H	4	LEU	0	0.008	-0.012	5.838	-3.164	-3.164	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.025	-0.022	8.796	0.103	0.103	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.742	-0.849	12.319	20.168	20.168	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.004	-0.002	15.666	-0.569	-0.569	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.020	0.000	19.062	-0.176	-0.176	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.010	-0.003	22.720	0.079	0.079	0.000	0.000	0.000	0.000
10	H	10	SER	0	0.074	0.042	25.179	-0.012	-0.012	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.075	-0.033	26.281	-0.160	-0.160	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.001	0.017	29.134	-0.072	-0.072	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.899	0.942	31.297	-8.245	-8.245	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.047	0.012	34.350	0.082	0.082	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.048	-0.014	35.902	-0.261	-0.261	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.027	0.000	33.808	-0.013	-0.013	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.012	-0.014	29.368	0.028	0.028	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.012	0.021	24.649	-0.005	-0.005	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.006	-0.016	25.022	-0.035	-0.035	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.020	-0.001	20.028	-0.080	-0.080	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.012	-0.010	17.575	-0.295	-0.295	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.011	0.012	12.277	0.617	0.617	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.001	-0.007	13.816	-0.611	-0.611	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.007	-0.005	8.168	1.124	1.124	0.000	0.000	0.000	0.000
25	H	25	THR	0	-0.022	0.001	7.627	-1.072	-1.072	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.052	0.023	3.791	2.179	2.288	0.001	-0.079	-0.032	0.000
27	H	27	GLU	-1	-0.795	-0.867	3.922	36.460	36.870	0.000	-0.095	-0.315	0.000
28	H	28	PRO	0	-0.008	0.016	6.538	-1.337	-1.337	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.019	-0.005	10.342	0.158	0.158	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.070	-0.036	12.425	-1.070	-1.070	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.017	-0.019	11.462	-1.574	-1.574	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.031	0.034	12.015	1.265	1.265	0.000	0.000	0.000	0.000
33	H	33	PHE	0	-0.078	-0.042	12.439	-1.954	-1.954	0.000	0.000	0.000	0.000
34	H	34	TRP	0	0.034	0.016	7.892	1.772	1.772	0.000	0.000	0.000	0.000
35	H	35	ASP	-1	-0.767	-0.897	13.404	18.793	18.793	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.022	0.014	14.796	0.754	0.754	0.000	0.000	0.000	0.000
37	H	37	ILE	0	-0.033	-0.011	14.926	-0.850	-0.850	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.807	0.880	18.496	-11.896	-11.896	0.000	0.000	0.000	0.000
39	H	39	LYS	1	0.906	0.938	19.519	-14.921	-14.921	0.000	0.000	0.000	0.000
40	H	40	PHE	0	0.016	0.010	22.111	-0.202	-0.202	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.042	0.008	25.624	0.225	0.225	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.003	0.018	27.823	-0.041	-0.041	0.000	0.000	0.000	0.000
43	H	43	ASN	0	0.020	0.012	23.217	0.491	0.491	0.000	0.000	0.000	0.000
44	H	44	LYS	1	0.852	0.933	23.437	-10.817	-10.817	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.038	0.022	18.476	0.063	0.063	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.818	-0.913	21.603	11.158	11.158	0.000	0.000	0.000	0.000
47	H	47	PHE	0	-0.010	0.026	17.976	0.148	0.148	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.016	0.003	20.441	-0.717	-0.717	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.056	0.005	20.292	-0.806	-0.806	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.018	0.000	17.076	0.587	0.587	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.040	-0.010	17.063	-1.004	-1.004	0.000	0.000	0.000	0.000
52	H	52	ARG	1	0.979	0.995	16.459	-13.933	-13.933	0.000	0.000	0.000	0.000
53	H	53	TYR	0	0.037	0.024	17.044	-0.826	-0.826	0.000	0.000	0.000	0.000
54	H	54	GLY	0	0.015	0.014	18.136	-0.646	-0.646	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.037	-0.045	20.577	-0.335	-0.335	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.002	0.023	21.444	-0.315	-0.315	0.000	0.000	0.000	0.000
57	H	57	THR	0	-0.027	-0.024	21.136	0.658	0.658	0.000	0.000	0.000	0.000
58	H	58	TYR	0	-0.002	0.003	21.860	-0.288	-0.288	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.051	0.014	22.592	0.584	0.584	0.000	0.000	0.000	0.000
60	H	60	ASN	0	0.016	0.015	24.269	-0.688	-0.688	0.000	0.000	0.000	0.000
61	H	61	PRO	0	0.006	-0.003	25.934	-0.205	-0.205	0.000	0.000	0.000	0.000
62	H	62	SER	0	-0.038	-0.028	28.627	-0.455	-0.455	0.000	0.000	0.000	0.000
63	H	63	LEU	0	-0.074	-0.022	25.280	-0.049	-0.049	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.916	0.967	29.503	-9.169	-9.169	0.000	0.000	0.000	0.000
65	H	65	SER	0	-0.001	-0.003	30.361	-0.438	-0.438	0.000	0.000	0.000	0.000
66	H	66	PRO	0	0.012	0.015	29.625	0.379	0.379	0.000	0.000	0.000	0.000
67	H	67	ILE	0	-0.010	-0.018	23.567	0.041	0.041	0.000	0.000	0.000	0.000
68	H	68	SER	0	-0.054	-0.017	25.899	-0.238	-0.238	0.000	0.000	0.000	0.000
69	H	69	ILE	0	0.022	0.017	19.308	0.267	0.267	0.000	0.000	0.000	0.000
70	H	70	THR	0	-0.004	0.002	21.329	-0.173	-0.173	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.904	0.950	16.978	-14.114	-14.114	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.797	-0.877	18.328	12.773	12.773	0.000	0.000	0.000	0.000
73	H	73	THR	0	0.023	-0.006	16.001	0.541	0.541	0.000	0.000	0.000	0.000
74	H	74	SER	0	-0.039	-0.003	16.097	0.158	0.158	0.000	0.000	0.000	0.000
75	H	75	LYS	1	0.860	0.914	16.770	-13.067	-13.067	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.034	-0.010	9.900	0.040	0.040	0.000	0.000	0.000	0.000
77	H	77	HIS	0	0.008	0.017	13.222	0.444	0.444	0.000	0.000	0.000	0.000
78	H	78	TYR	0	-0.028	-0.040	12.158	-0.382	-0.382	0.000	0.000	0.000	0.000
79	H	79	TYR	0	0.013	0.001	17.092	0.264	0.264	0.000	0.000	0.000	0.000
80	H	80	LEU	0	0.000	0.012	19.816	-0.016	-0.016	0.000	0.000	0.000	0.000
81	H	81	GLN	0	-0.023	-0.020	21.768	-0.430	-0.430	0.000	0.000	0.000	0.000
82	H	82	LEU	0	0.009	0.004	25.534	-0.016	-0.016	0.000	0.000	0.000	0.000
83	H	83	ASN	0	0.002	0.002	27.876	-0.253	-0.253	0.000	0.000	0.000	0.000
84	H	84	SER	0	-0.048	-0.029	31.547	-0.049	-0.049	0.000	0.000	0.000	0.000
85	H	85	VAL	0	-0.004	0.028	29.382	-0.083	-0.083	0.000	0.000	0.000	0.000
86	H	86	VAL	0	-0.007	-0.020	32.435	-0.419	-0.419	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.034	-0.014	32.491	0.219	0.219	0.000	0.000	0.000	0.000
88	H	88	GLU	-1	-0.898	-0.935	32.120	9.269	9.269	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.784	-0.870	28.533	10.628	10.628	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.031	-0.006	27.374	0.428	0.428	0.000	0.000	0.000	0.000
91	H	91	ALA	0	-0.016	-0.011	23.801	-0.019	-0.019	0.000	0.000	0.000	0.000
92	H	92	THR	0	-0.011	0.004	19.062	-0.115	-0.115	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.020	-0.036	19.765	0.207	0.207	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.001	0.002	14.061	-0.357	-0.357	0.000	0.000	0.000	0.000
95	H	95	CYS	0	-0.110	-0.048	12.580	-0.567	-0.567	0.000	0.000	0.000	0.000
96	H	96	ALA	0	0.032	-0.004	10.489	1.423	1.423	0.000	0.000	0.000	0.000
97	H	97	ARG	1	0.829	0.904	6.473	-35.591	-35.591	0.000	0.000	0.000	0.000
98	H	98	SER	0	-0.030	-0.035	9.433	1.981	1.981	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.811	0.875	9.054	-24.231	-24.231	0.000	0.000	0.000	0.000
100	H	100	ASP	-1	-0.814	-0.873	9.347	26.001	26.001	0.000	0.000	0.000	0.000
101	H	101	TYR	0	-0.042	-0.058	7.183	-1.367	-1.367	0.000	0.000	0.000	0.000
102	H	102	TYR	0	-0.022	-0.022	13.113	-1.170	-1.170	0.000	0.000	0.000	0.000
103	H	103	GLY	0	-0.007	0.006	16.489	0.511	0.511	0.000	0.000	0.000	0.000
104	H	104	SER	0	0.016	-0.005	18.048	-0.090	-0.090	0.000	0.000	0.000	0.000
105	H	105	SER	0	0.001	0.017	13.755	0.510	0.510	0.000	0.000	0.000	0.000
106	H	106	GLY	0	0.036	0.021	14.481	-0.598	-0.598	0.000	0.000	0.000	0.000
107	H	107	PHE	0	-0.005	-0.013	12.272	1.266	1.266	0.000	0.000	0.000	0.000
108	H	108	ALA	0	-0.001	0.019	7.742	-0.528	-0.528	0.000	0.000	0.000	0.000
109	H	109	PHE	0	-0.004	0.009	2.770	-5.119	-2.617	0.744	-1.325	-1.920	0.015
110	H	110	TRP	0	-0.041	-0.042	7.066	-5.824	-5.824	0.000	0.000	0.000	0.000
111	H	111	GLY	0	0.073	0.040	8.530	2.631	2.631	0.000	0.000	0.000	0.000
112	H	112	GLU	-1	-0.919	-0.949	10.903	19.749	19.749	0.000	0.000	0.000	0.000
113	H	113	GLY	0	-0.020	-0.018	13.497	-0.912	-0.912	0.000	0.000	0.000	0.000
114	H	114	THR	0	-0.014	-0.025	16.358	-0.685	-0.685	0.000	0.000	0.000	0.000
115	H	115	LEU	0	-0.033	-0.002	19.689	-0.267	-0.267	0.000	0.000	0.000	0.000
116	H	116	VAL	0	-0.018	-0.006	22.945	-0.309	-0.309	0.000	0.000	0.000	0.000
117	H	117	THR	0	-0.016	-0.020	25.473	-0.188	-0.188	0.000	0.000	0.000	0.000
118	H	118	VAL	0	0.020	0.006	29.106	-0.101	-0.101	0.000	0.000	0.000	0.000
119	H	119	SER	0	0.022	-0.006	31.603	-0.329	-0.329	0.000	0.000	0.000	0.000
120	H	120	ALA	0	0.033	0.007	35.093	0.037	0.037	0.000	0.000	0.000	0.000
121	H	121	ALA	0	-0.009	0.016	37.185	-0.190	-0.190	0.000	0.000	0.000	0.000
122	H	122	LYS	1	0.960	0.980	37.613	-7.312	-7.312	0.000	0.000	0.000	0.000
123	H	123	THR	0	0.043	0.015	33.925	0.024	0.024	0.000	0.000	0.000	0.000
124	H	124	THR	0	-0.041	-0.016	36.189	-0.302	-0.302	0.000	0.000	0.000	0.000
125	H	125	PRO	0	0.042	0.024	35.619	0.234	0.234	0.000	0.000	0.000	0.000
126	H	126	PRO	0	-0.017	0.000	34.045	-0.192	-0.192	0.000	0.000	0.000	0.000
127	H	127	SER	0	-0.004	0.006	37.069	-0.158	-0.158	0.000	0.000	0.000	0.000
128	H	128	VAL	0	-0.002	-0.005	36.396	0.036	0.036	0.000	0.000	0.000	0.000
129	H	129	TYR	0	-0.025	-0.021	38.987	-0.177	-0.177	0.000	0.000	0.000	0.000
130	H	130	PRO	0	0.050	0.020	40.040	0.192	0.192	0.000	0.000	0.000	0.000
131	H	131	LEU	0	-0.067	-0.028	38.879	-0.167	-0.167	0.000	0.000	0.000	0.000
132	H	132	ALA	0	0.037	0.014	41.357	0.189	0.189	0.000	0.000	0.000	0.000
133	H	133	PRO	0	-0.007	-0.010	43.889	-0.058	-0.058	0.000	0.000	0.000	0.000
134	H	134	GLY	0	0.034	0.030	46.425	-0.091	-0.091	0.000	0.000	0.000	0.000
135	H	135	CYS	0	-0.109	-0.052	49.467	0.043	0.043	0.000	0.000	0.000	0.000
136	H	136	GLY	0	0.005	0.012	51.743	-0.049	-0.049	0.000	0.000	0.000	0.000
137	H	137	ASP	-1	-0.893	-0.947	51.714	5.905	5.905	0.000	0.000	0.000	0.000
138	H	138	THR	0	-0.014	-0.009	50.833	0.074	0.074	0.000	0.000	0.000	0.000
139	H	139	THR	0	-0.015	-0.015	45.468	-0.051	-0.051	0.000	0.000	0.000	0.000
140	H	140	GLY	0	0.049	0.035	46.892	-0.082	-0.082	0.000	0.000	0.000	0.000
141	H	141	SER	0	-0.003	-0.007	43.155	-0.010	-0.010	0.000	0.000	0.000	0.000
142	H	142	SER	0	-0.054	-0.004	39.375	0.098	0.098	0.000	0.000	0.000	0.000
143	H	143	VAL	0	0.027	0.024	40.376	-0.195	-0.195	0.000	0.000	0.000	0.000
144	H	144	THR	0	0.013	-0.004	37.474	0.280	0.280	0.000	0.000	0.000	0.000
145	H	145	LEU	0	0.014	0.031	38.149	-0.223	-0.223	0.000	0.000	0.000	0.000
146	H	146	GLY	0	0.041	-0.002	36.557	0.275	0.275	0.000	0.000	0.000	0.000
147	H	147	CYS	0	-0.067	0.003	33.702	0.008	0.008	0.000	0.000	0.000	0.000
148	H	148	LEU	0	0.008	0.024	36.149	0.213	0.213	0.000	0.000	0.000	0.000
149	H	149	VAL	0	0.015	-0.005	33.268	-0.115	-0.115	0.000	0.000	0.000	0.000
150	H	150	LYS	1	0.983	0.978	36.187	-7.322	-7.322	0.000	0.000	0.000	0.000
151	H	151	GLY	0	0.004	0.006	38.677	-0.101	-0.101	0.000	0.000	0.000	0.000
152	H	152	TYR	0	0.004	-0.007	31.196	-0.243	-0.243	0.000	0.000	0.000	0.000
153	H	153	PHE	0	0.003	-0.015	34.323	-0.041	-0.041	0.000	0.000	0.000	0.000
154	H	154	PRO	0	-0.021	-0.008	30.699	0.097	0.097	0.000	0.000	0.000	0.000
155	H	155	GLU	-1	-0.740	-0.858	28.290	10.819	10.819	0.000	0.000	0.000	0.000
156	H	156	SER	0	-0.045	-0.019	25.267	0.521	0.521	0.000	0.000	0.000	0.000
157	H	157	VAL	0	-0.021	-0.005	27.153	-0.094	-0.094	0.000	0.000	0.000	0.000
158	H	158	THR	0	-0.040	-0.031	24.812	0.594	0.594	0.000	0.000	0.000	0.000
159	H	159	VAL	0	-0.029	-0.007	27.525	-0.286	-0.286	0.000	0.000	0.000	0.000
160	H	160	THR	0	0.024	0.024	27.476	0.427	0.427	0.000	0.000	0.000	0.000
161	H	161	TRP	0	-0.004	-0.016	28.884	-0.554	-0.554	0.000	0.000	0.000	0.000
162	H	162	ASN	0	-0.036	-0.018	30.400	0.086	0.086	0.000	0.000	0.000	0.000
163	H	163	SER	0	0.015	-0.005	33.062	-0.197	-0.197	0.000	0.000	0.000	0.000
164	H	164	GLY	0	0.040	0.032	34.895	0.143	0.143	0.000	0.000	0.000	0.000
165	H	165	SER	0	-0.049	-0.032	35.180	0.046	0.046	0.000	0.000	0.000	0.000
166	H	166	LEU	0	0.013	0.008	31.505	0.182	0.182	0.000	0.000	0.000	0.000
167	H	167	SER	0	-0.035	-0.009	30.766	0.300	0.300	0.000	0.000	0.000	0.000
168	H	168	SER	0	0.031	0.015	31.065	-0.260	-0.260	0.000	0.000	0.000	0.000
169	H	169	SER	0	0.010	0.010	30.564	0.349	0.349	0.000	0.000	0.000	0.000
170	H	170	VAL	0	-0.003	0.000	28.214	-0.361	-0.361	0.000	0.000	0.000	0.000
171	H	171	HIS	0	0.002	0.018	29.029	0.369	0.369	0.000	0.000	0.000	0.000
172	H	172	THR	0	0.018	-0.003	26.937	-0.415	-0.415	0.000	0.000	0.000	0.000
173	H	173	PHE	0	-0.009	0.005	28.673	0.308	0.308	0.000	0.000	0.000	0.000
174	H	174	PRO	0	0.022	-0.005	28.507	0.011	0.011	0.000	0.000	0.000	0.000
175	H	175	ALA	0	0.002	0.025	29.867	-0.398	-0.398	0.000	0.000	0.000	0.000
176	H	176	LEU	0	-0.020	-0.020	31.826	0.087	0.087	0.000	0.000	0.000	0.000
177	H	177	LEU	0	-0.024	0.003	34.646	-0.184	-0.184	0.000	0.000	0.000	0.000
178	H	178	GLN	0	-0.011	-0.021	36.594	-0.213	-0.213	0.000	0.000	0.000	0.000
179	H	179	SER	0	-0.021	-0.019	40.426	-0.004	-0.004	0.000	0.000	0.000	0.000
180	H	180	GLY	0	0.015	0.020	39.796	-0.116	-0.116	0.000	0.000	0.000	0.000
181	H	181	LEU	0	-0.046	-0.024	38.119	0.138	0.138	0.000	0.000	0.000	0.000
182	H	182	TYR	0	0.029	0.016	31.484	-0.066	-0.066	0.000	0.000	0.000	0.000
183	H	183	THR	0	-0.056	-0.036	36.064	-0.283	-0.283	0.000	0.000	0.000	0.000
184	H	184	MET	0	0.019	0.037	29.475	0.036	0.036	0.000	0.000	0.000	0.000
185	H	185	SER	0	0.008	-0.005	33.303	-0.327	-0.327	0.000	0.000	0.000	0.000
186	H	186	SER	0	-0.007	-0.003	31.083	0.323	0.323	0.000	0.000	0.000	0.000
187	H	187	SER	0	0.040	0.007	32.951	-0.356	-0.356	0.000	0.000	0.000	0.000
188	H	188	VAL	0	-0.017	-0.010	32.195	0.351	0.351	0.000	0.000	0.000	0.000
189	H	189	THR	0	-0.015	-0.007	34.365	-0.233	-0.233	0.000	0.000	0.000	0.000
190	H	190	VAL	0	0.026	-0.004	34.965	0.325	0.325	0.000	0.000	0.000	0.000
191	H	191	PRO	0	0.050	0.016	36.968	-0.224	-0.224	0.000	0.000	0.000	0.000
192	H	192	SER	0	0.065	0.022	40.188	0.039	0.039	0.000	0.000	0.000	0.000
193	H	193	SER	0	-0.018	-0.009	42.902	-0.060	-0.060	0.000	0.000	0.000	0.000
194	H	194	THR	0	-0.102	-0.067	39.152	0.063	0.063	0.000	0.000	0.000	0.000
195	H	195	TRP	0	0.069	0.035	40.168	0.190	0.190	0.000	0.000	0.000	0.000
196	H	196	PRO	0	0.002	0.001	42.154	-0.022	-0.022	0.000	0.000	0.000	0.000
197	H	197	SER	0	-0.050	-0.026	44.351	-0.066	-0.066	0.000	0.000	0.000	0.000
198	H	198	GLN	0	-0.027	-0.020	40.141	0.141	0.141	0.000	0.000	0.000	0.000
199	H	199	THR	0	0.007	0.007	39.143	0.032	0.032	0.000	0.000	0.000	0.000
200	H	200	VAL	0	0.019	0.012	36.245	0.201	0.201	0.000	0.000	0.000	0.000
201	H	201	THR	0	-0.017	-0.013	35.679	-0.335	-0.335	0.000	0.000	0.000	0.000
202	H	203	SER	0	-0.008	-0.035	31.467	-0.163	-0.163	0.000	0.000	0.000	0.000
203	H	204	VAL	0	-0.016	-0.018	31.039	0.368	0.368	0.000	0.000	0.000	0.000
204	H	205	ALA	0	0.044	0.033	28.274	-0.273	-0.273	0.000	0.000	0.000	0.000
205	H	206	HIS	0	0.010	-0.008	29.797	-0.083	-0.083	0.000	0.000	0.000	0.000
206	H	207	PRO	0	0.076	0.030	25.584	-0.304	-0.304	0.000	0.000	0.000	0.000
207	H	208	ALA	0	-0.006	0.009	28.421	-0.152	-0.152	0.000	0.000	0.000	0.000
208	H	209	SER	0	-0.047	-0.047	29.892	-0.311	-0.311	0.000	0.000	0.000	0.000
209	H	210	SER	0	-0.038	-0.015	31.191	-0.216	-0.216	0.000	0.000	0.000	0.000
210	H	211	THR	0	-0.015	-0.004	32.216	-0.205	-0.205	0.000	0.000	0.000	0.000
211	H	212	THR	0	0.011	-0.020	31.484	0.485	0.485	0.000	0.000	0.000	0.000
212	H	213	VAL	0	-0.046	-0.012	33.646	-0.300	-0.300	0.000	0.000	0.000	0.000
213	H	214	ASP	-1	-0.818	-0.877	34.881	9.155	9.155	0.000	0.000	0.000	0.000
214	H	215	LYS	1	0.822	0.898	36.983	-8.094	-8.094	0.000	0.000	0.000	0.000
215	H	216	LYS	1	0.926	0.976	38.644	-6.966	-6.966	0.000	0.000	0.000	0.000
216	H	217	LEU	0	-0.012	-0.003	38.564	-0.181	-0.181	0.000	0.000	0.000	0.000
217	H	218	GLU	-1	-0.931	-0.971	42.029	6.647	6.647	0.000	0.000	0.000	0.000

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