FMO DATABASE

FMODB ID: 49G9N

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	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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2209945.264256
FMO2-HF: Nuclear repulsion	2127317.028384
FMO2-HF: Total energy	-82628.235872
FMO2-MP2: Total energy	-82868.561769

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.
15.753	20.71	5.415	-3.966	-6.404	0.025

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 : -0.957 / q_NPA : -0.999

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	-0.001	0.029	2.845	9.571	12.179	0.300	-1.191	-1.716	-0.006
4	H	4	LEU	0	0.018	-0.032	5.689	-3.259	-3.259	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.016	0.010	8.731	0.556	0.556	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.772	-0.889	12.157	20.760	20.760	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.010	0.007	15.451	-0.632	-0.632	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.045	0.003	18.700	-0.180	-0.180	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.025	-0.013	22.275	0.077	0.077	0.000	0.000	0.000	0.000
10	H	10	SER	0	0.090	0.048	25.251	0.029	0.029	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.057	-0.020	26.265	-0.138	-0.138	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.002	0.014	28.474	-0.139	-0.139	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.968	0.980	30.974	-8.367	-8.367	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.052	0.023	34.160	0.066	0.066	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.085	-0.039	35.442	-0.265	-0.265	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.005	-0.002	33.216	0.027	0.027	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.008	-0.011	28.702	-0.013	-0.013	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.054	-0.002	24.377	-0.066	-0.066	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.010	-0.019	24.556	0.044	0.044	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.017	0.002	19.589	-0.070	-0.070	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.013	-0.017	17.087	-0.300	-0.300	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.071	-0.006	12.329	0.943	0.943	0.000	0.000	0.000	0.000
23	H	23	SER	0	-0.011	-0.009	13.327	-0.564	-0.564	0.000	0.000	0.000	0.000
24	H	24	VAL	0	-0.001	0.008	7.789	1.138	1.138	0.000	0.000	0.000	0.000
25	H	25	THR	0	-0.012	-0.012	6.957	-1.096	-1.096	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.052	0.014	3.536	1.979	2.088	0.003	-0.070	-0.042	0.000
27	H	27	GLU	-1	-0.804	-0.912	4.327	40.339	40.752	0.002	-0.049	-0.366	0.000
28	H	28	PRO	0	-0.027	0.013	6.452	-1.592	-1.592	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.032	0.005	10.096	0.342	0.342	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.072	-0.049	12.049	-0.713	-0.713	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.006	0.001	11.204	-1.578	-1.578	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.040	0.030	11.614	1.346	1.346	0.000	0.000	0.000	0.000
33	H	33	PHE	0	-0.067	-0.034	12.487	-2.071	-2.071	0.000	0.000	0.000	0.000
34	H	34	TRP	0	0.048	0.026	7.831	1.852	1.852	0.000	0.000	0.000	0.000
35	H	35	ASP	-1	-0.765	-0.923	13.408	18.518	18.518	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.009	0.019	14.743	0.957	0.957	0.000	0.000	0.000	0.000
37	H	37	ILE	0	-0.013	-0.007	14.784	-0.825	-0.825	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.814	0.892	18.197	-11.941	-11.941	0.000	0.000	0.000	0.000
39	H	39	LYS	1	0.914	0.946	18.869	-15.398	-15.398	0.000	0.000	0.000	0.000
40	H	40	PHE	0	-0.009	-0.011	21.394	-0.220	-0.220	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.062	0.014	24.880	0.239	0.239	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.017	0.010	26.996	-0.067	-0.067	0.000	0.000	0.000	0.000
43	H	43	ASN	0	0.008	-0.001	22.265	0.371	0.371	0.000	0.000	0.000	0.000
44	H	44	LYS	1	0.942	0.984	23.586	-10.919	-10.919	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.004	0.002	17.812	0.016	0.016	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.867	-0.939	21.233	11.540	11.540	0.000	0.000	0.000	0.000
47	H	47	PHE	0	-0.008	0.022	17.949	0.228	0.228	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.005	0.012	20.174	-0.677	-0.677	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.049	0.004	19.950	-0.821	-0.821	0.000	0.000	0.000	0.000
50	H	50	TYR	0	0.004	0.010	16.797	0.594	0.594	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.041	-0.011	16.794	-1.035	-1.035	0.000	0.000	0.000	0.000
52	H	52	ARG	1	0.951	0.979	16.449	-13.852	-13.852	0.000	0.000	0.000	0.000
53	H	53	TYR	0	0.029	0.008	17.279	-0.618	-0.618	0.000	0.000	0.000	0.000
54	H	54	GLY	0	-0.012	-0.014	18.345	-0.606	-0.606	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.056	-0.038	19.689	-0.572	-0.572	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.020	0.028	21.154	-0.438	-0.438	0.000	0.000	0.000	0.000
57	H	57	THR	0	-0.021	-0.018	20.946	0.696	0.696	0.000	0.000	0.000	0.000
58	H	58	TYR	0	0.001	0.007	21.894	-0.393	-0.393	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.039	0.013	22.498	0.621	0.621	0.000	0.000	0.000	0.000
60	H	60	ASN	0	0.001	-0.002	24.142	-0.741	-0.741	0.000	0.000	0.000	0.000
61	H	61	PRO	0	0.004	-0.006	25.756	-0.224	-0.224	0.000	0.000	0.000	0.000
62	H	62	SER	0	-0.034	-0.023	28.734	-0.454	-0.454	0.000	0.000	0.000	0.000
63	H	63	LEU	0	-0.066	-0.007	24.876	-0.062	-0.062	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.926	0.977	29.139	-9.437	-9.437	0.000	0.000	0.000	0.000
65	H	65	SER	0	0.006	0.002	30.435	-0.410	-0.410	0.000	0.000	0.000	0.000
66	H	66	PRO	0	0.000	0.005	29.315	0.385	0.385	0.000	0.000	0.000	0.000
67	H	67	ILE	0	0.015	-0.001	23.075	0.003	0.003	0.000	0.000	0.000	0.000
68	H	68	SER	0	-0.056	-0.024	25.606	-0.163	-0.163	0.000	0.000	0.000	0.000
69	H	69	ILE	0	0.016	0.011	19.067	0.285	0.285	0.000	0.000	0.000	0.000
70	H	70	THR	0	-0.002	0.004	21.335	-0.140	-0.140	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.970	0.982	17.476	-14.194	-14.194	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.823	-0.908	18.291	12.923	12.923	0.000	0.000	0.000	0.000
73	H	73	THR	0	-0.006	-0.028	16.289	0.438	0.438	0.000	0.000	0.000	0.000
74	H	74	SER	0	-0.074	-0.008	16.273	0.625	0.625	0.000	0.000	0.000	0.000
75	H	75	LYS	1	0.964	0.977	16.698	-13.101	-13.101	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.034	-0.008	9.931	-0.092	-0.092	0.000	0.000	0.000	0.000
77	H	77	HIS	0	-0.016	-0.011	13.217	0.359	0.359	0.000	0.000	0.000	0.000
78	H	78	TYR	0	-0.017	-0.025	12.077	-0.263	-0.263	0.000	0.000	0.000	0.000
79	H	79	TYR	0	-0.032	-0.025	17.051	0.316	0.316	0.000	0.000	0.000	0.000
80	H	80	LEU	0	0.031	0.030	19.683	-0.035	-0.035	0.000	0.000	0.000	0.000
81	H	81	GLN	0	-0.019	-0.015	21.505	-0.483	-0.483	0.000	0.000	0.000	0.000
82	H	82	LEU	0	0.010	0.015	25.270	-0.051	-0.051	0.000	0.000	0.000	0.000
83	H	83	ASN	0	0.051	0.027	27.697	0.043	0.043	0.000	0.000	0.000	0.000
84	H	84	SER	0	-0.049	-0.021	31.365	-0.014	-0.014	0.000	0.000	0.000	0.000
85	H	85	VAL	0	0.002	0.023	29.121	-0.072	-0.072	0.000	0.000	0.000	0.000
86	H	86	VAL	0	-0.015	-0.026	32.034	-0.462	-0.462	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.040	0.000	32.073	0.198	0.198	0.000	0.000	0.000	0.000
88	H	88	GLU	-1	-0.937	-0.976	31.703	9.642	9.642	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.801	-0.879	28.044	10.820	10.820	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.018	-0.009	26.996	0.425	0.425	0.000	0.000	0.000	0.000
91	H	91	ALA	0	-0.008	-0.018	23.258	-0.045	-0.045	0.000	0.000	0.000	0.000
92	H	92	THR	0	-0.006	0.022	18.256	-0.108	-0.108	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.038	-0.036	19.245	0.061	0.061	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.024	0.008	13.614	-0.453	-0.453	0.000	0.000	0.000	0.000
95	H	95	CYS	0	-0.042	0.006	12.549	-0.393	-0.393	0.000	0.000	0.000	0.000
96	H	96	ALA	0	0.011	-0.014	10.031	1.452	1.452	0.000	0.000	0.000	0.000
97	H	97	ARG	1	0.865	0.977	5.027	-39.321	-39.321	0.000	0.000	0.000	0.000
98	H	98	SER	0	-0.029	-0.036	9.711	0.812	0.812	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.913	0.952	9.289	-23.866	-23.866	0.000	0.000	0.000	0.000
100	H	100	ASP	-1	-0.900	-0.953	9.524	24.736	24.736	0.000	0.000	0.000	0.000
101	H	101	TYR	0	-0.065	-0.058	7.206	-0.564	-0.564	0.000	0.000	0.000	0.000
102	H	102	TYR	0	-0.046	-0.027	13.159	-1.182	-1.182	0.000	0.000	0.000	0.000
103	H	103	GLY	0	0.000	0.002	16.418	0.464	0.464	0.000	0.000	0.000	0.000
104	H	104	SER	0	-0.008	-0.002	17.735	0.186	0.186	0.000	0.000	0.000	0.000
105	H	105	SER	0	0.003	0.012	13.987	0.590	0.590	0.000	0.000	0.000	0.000
106	H	106	GLY	0	0.028	0.015	14.370	-0.515	-0.515	0.000	0.000	0.000	0.000
107	H	107	PHE	0	0.001	0.001	11.915	0.527	0.527	0.000	0.000	0.000	0.000
108	H	108	ALA	0	-0.006	0.006	7.429	-0.542	-0.542	0.000	0.000	0.000	0.000
109	H	109	PHE	0	-0.007	0.013	2.297	-8.921	-7.094	5.110	-2.656	-4.280	0.031
110	H	110	TRP	0	-0.031	-0.029	6.583	-6.234	-6.234	0.000	0.000	0.000	0.000
111	H	111	GLY	0	0.072	0.048	8.159	2.906	2.906	0.000	0.000	0.000	0.000
112	H	112	GLU	-1	-0.963	-0.992	10.616	20.344	20.344	0.000	0.000	0.000	0.000
113	H	113	GLY	0	-0.022	-0.014	12.683	-1.017	-1.017	0.000	0.000	0.000	0.000
114	H	114	THR	0	-0.002	-0.005	15.753	-0.775	-0.775	0.000	0.000	0.000	0.000
115	H	115	LEU	0	-0.031	-0.009	19.245	-0.189	-0.189	0.000	0.000	0.000	0.000
116	H	116	VAL	0	-0.008	-0.003	22.475	-0.314	-0.314	0.000	0.000	0.000	0.000
117	H	117	THR	0	-0.016	-0.022	25.153	-0.167	-0.167	0.000	0.000	0.000	0.000
118	H	118	VAL	0	0.004	0.010	28.698	-0.149	-0.149	0.000	0.000	0.000	0.000
119	H	119	SER	0	0.009	-0.016	31.248	-0.319	-0.319	0.000	0.000	0.000	0.000
120	H	120	ALA	0	-0.002	-0.014	34.691	0.039	0.039	0.000	0.000	0.000	0.000
121	H	121	ALA	0	-0.038	-0.002	36.782	-0.205	-0.205	0.000	0.000	0.000	0.000
122	H	122	LYS	1	0.972	0.983	36.834	-7.319	-7.319	0.000	0.000	0.000	0.000
123	H	123	THR	0	0.021	0.000	33.651	0.044	0.044	0.000	0.000	0.000	0.000
124	H	124	THR	0	-0.054	-0.020	35.942	-0.290	-0.290	0.000	0.000	0.000	0.000
125	H	125	PRO	0	0.037	0.028	35.463	0.233	0.233	0.000	0.000	0.000	0.000
126	H	126	PRO	0	0.003	0.009	33.808	-0.210	-0.210	0.000	0.000	0.000	0.000
127	H	127	SER	0	-0.032	-0.004	36.809	-0.175	-0.175	0.000	0.000	0.000	0.000
128	H	128	VAL	0	0.012	-0.001	36.352	0.024	0.024	0.000	0.000	0.000	0.000
129	H	129	TYR	0	-0.061	-0.047	38.581	-0.217	-0.217	0.000	0.000	0.000	0.000
130	H	130	PRO	0	0.097	0.048	39.723	0.153	0.153	0.000	0.000	0.000	0.000
131	H	131	LEU	0	-0.092	-0.037	38.551	-0.201	-0.201	0.000	0.000	0.000	0.000
132	H	132	ALA	0	0.034	0.009	41.191	0.158	0.158	0.000	0.000	0.000	0.000
133	H	133	PRO	0	-0.030	-0.074	43.305	-0.112	-0.112	0.000	0.000	0.000	0.000
134	H	134	GLY	0	0.076	0.114	46.139	-0.074	-0.074	0.000	0.000	0.000	0.000
135	H	135	CYS	0	-0.096	-0.072	48.997	0.059	0.059	0.000	0.000	0.000	0.000
136	H	136	GLY	0	-0.005	0.004	51.450	-0.036	-0.036	0.000	0.000	0.000	0.000
137	H	137	ASP	-1	-0.918	-0.944	51.678	5.881	5.881	0.000	0.000	0.000	0.000
138	H	138	THR	0	-0.020	-0.008	50.406	0.075	0.075	0.000	0.000	0.000	0.000
139	H	139	THR	0	0.024	-0.009	44.761	-0.041	-0.041	0.000	0.000	0.000	0.000
140	H	140	GLY	0	0.036	0.035	46.467	-0.087	-0.087	0.000	0.000	0.000	0.000
141	H	141	SER	0	-0.014	0.004	43.001	-0.017	-0.017	0.000	0.000	0.000	0.000
142	H	142	SER	0	0.030	0.023	39.342	0.049	0.049	0.000	0.000	0.000	0.000
143	H	143	VAL	0	-0.071	-0.040	40.447	-0.204	-0.204	0.000	0.000	0.000	0.000
144	H	144	THR	0	-0.022	-0.010	37.286	0.176	0.176	0.000	0.000	0.000	0.000
145	H	145	LEU	0	-0.013	0.005	37.996	-0.242	-0.242	0.000	0.000	0.000	0.000
146	H	146	GLY	0	-0.003	-0.033	36.365	0.272	0.272	0.000	0.000	0.000	0.000
147	H	147	CYS	-1	-0.784	-0.900	35.231	8.408	8.408	0.000	0.000	0.000	0.000
148	H	148	LEU	0	-0.108	-0.047	35.681	0.210	0.210	0.000	0.000	0.000	0.000
149	H	149	VAL	0	0.024	0.009	32.974	-0.139	-0.139	0.000	0.000	0.000	0.000
150	H	150	LYS	1	0.966	0.951	35.805	-7.328	-7.328	0.000	0.000	0.000	0.000
151	H	151	GLY	0	-0.001	0.002	38.275	-0.089	-0.089	0.000	0.000	0.000	0.000
152	H	152	TYR	0	0.053	0.041	30.452	-0.209	-0.209	0.000	0.000	0.000	0.000
153	H	153	PHE	0	0.004	-0.027	33.594	0.035	0.035	0.000	0.000	0.000	0.000
154	H	154	PRO	0	-0.051	-0.003	30.548	0.112	0.112	0.000	0.000	0.000	0.000
155	H	155	GLU	-1	-0.762	-0.894	27.364	11.136	11.136	0.000	0.000	0.000	0.000
156	H	156	SER	0	-0.078	-0.037	24.815	0.474	0.474	0.000	0.000	0.000	0.000
157	H	157	VAL	0	0.008	0.005	26.806	-0.193	-0.193	0.000	0.000	0.000	0.000
158	H	158	THR	0	-0.055	-0.031	24.568	0.551	0.551	0.000	0.000	0.000	0.000
159	H	159	VAL	0	0.032	0.017	26.935	-0.275	-0.275	0.000	0.000	0.000	0.000
160	H	160	THR	0	-0.035	-0.009	26.954	0.540	0.540	0.000	0.000	0.000	0.000
161	H	161	TRP	0	0.034	0.018	28.801	-0.407	-0.407	0.000	0.000	0.000	0.000
162	H	162	ASN	0	-0.043	-0.015	30.430	0.174	0.174	0.000	0.000	0.000	0.000
163	H	163	SER	0	0.028	0.017	33.055	-0.235	-0.235	0.000	0.000	0.000	0.000
164	H	164	GLY	0	0.029	0.022	34.971	0.115	0.115	0.000	0.000	0.000	0.000
165	H	165	SER	0	-0.066	-0.045	35.122	0.078	0.078	0.000	0.000	0.000	0.000
166	H	166	LEU	0	0.025	0.012	31.057	0.186	0.186	0.000	0.000	0.000	0.000
167	H	167	SER	0	-0.054	-0.017	30.638	0.331	0.331	0.000	0.000	0.000	0.000
168	H	168	SER	0	0.039	0.025	30.788	-0.274	-0.274	0.000	0.000	0.000	0.000
169	H	169	SER	0	-0.029	-0.004	30.345	0.418	0.418	0.000	0.000	0.000	0.000
170	H	170	VAL	0	0.042	0.013	28.145	-0.330	-0.330	0.000	0.000	0.000	0.000
171	H	171	HIS	0	-0.018	0.007	28.686	0.485	0.485	0.000	0.000	0.000	0.000
172	H	172	THR	0	0.017	0.015	26.671	-0.342	-0.342	0.000	0.000	0.000	0.000
173	H	173	PHE	0	-0.041	-0.030	28.530	0.218	0.218	0.000	0.000	0.000	0.000
174	H	174	PRO	0	-0.001	-0.016	27.645	-0.003	-0.003	0.000	0.000	0.000	0.000
175	H	175	ALA	0	0.025	0.039	29.220	-0.411	-0.411	0.000	0.000	0.000	0.000
176	H	176	LEU	0	-0.016	-0.014	31.017	0.096	0.096	0.000	0.000	0.000	0.000
177	H	177	LEU	0	-0.042	-0.011	33.805	-0.199	-0.199	0.000	0.000	0.000	0.000
178	H	178	GLN	0	0.001	-0.005	35.834	-0.211	-0.211	0.000	0.000	0.000	0.000
179	H	179	SER	0	-0.036	-0.034	39.662	-0.015	-0.015	0.000	0.000	0.000	0.000
180	H	180	GLY	0	-0.001	0.009	38.661	-0.091	-0.091	0.000	0.000	0.000	0.000
181	H	181	LEU	0	-0.046	-0.011	37.270	0.118	0.118	0.000	0.000	0.000	0.000
182	H	182	TYR	0	0.023	0.011	31.242	0.002	0.002	0.000	0.000	0.000	0.000
183	H	183	THR	0	-0.038	-0.026	35.080	-0.271	-0.271	0.000	0.000	0.000	0.000
184	H	184	MET	0	0.023	0.029	29.333	-0.020	-0.020	0.000	0.000	0.000	0.000
185	H	185	SER	0	-0.001	0.005	32.987	-0.295	-0.295	0.000	0.000	0.000	0.000
186	H	186	SER	0	0.017	0.015	30.604	0.368	0.368	0.000	0.000	0.000	0.000
187	H	187	SER	0	0.007	0.003	32.541	-0.232	-0.232	0.000	0.000	0.000	0.000
188	H	188	VAL	0	0.061	0.021	32.088	0.364	0.364	0.000	0.000	0.000	0.000
189	H	189	THR	0	-0.025	-0.004	34.170	-0.389	-0.389	0.000	0.000	0.000	0.000
190	H	190	VAL	0	0.017	-0.002	35.019	0.311	0.311	0.000	0.000	0.000	0.000
191	H	191	PRO	0	0.032	0.024	36.835	-0.225	-0.225	0.000	0.000	0.000	0.000
192	H	192	SER	0	0.088	0.006	40.065	0.049	0.049	0.000	0.000	0.000	0.000
193	H	193	SER	0	-0.057	-0.026	43.178	-0.041	-0.041	0.000	0.000	0.000	0.000
194	H	194	THR	0	-0.074	-0.067	39.340	0.062	0.062	0.000	0.000	0.000	0.000
195	H	195	TRP	0	0.068	0.042	40.796	0.077	0.077	0.000	0.000	0.000	0.000
196	H	196	PRO	0	-0.007	0.006	42.064	-0.010	-0.010	0.000	0.000	0.000	0.000
197	H	197	SER	0	-0.084	-0.037	44.251	-0.037	-0.037	0.000	0.000	0.000	0.000
198	H	198	GLN	0	-0.012	-0.012	39.847	0.153	0.153	0.000	0.000	0.000	0.000
199	H	199	THR	0	0.013	0.000	39.446	0.021	0.021	0.000	0.000	0.000	0.000
200	H	200	VAL	0	0.013	-0.005	35.941	0.213	0.213	0.000	0.000	0.000	0.000
201	H	201	THR	0	-0.089	-0.050	35.721	-0.348	-0.348	0.000	0.000	0.000	0.000
202	H	202	CYS	-1	-0.752	-0.823	33.443	9.174	9.174	0.000	0.000	0.000	0.000
203	H	203	SER	0	0.025	0.008	30.884	-0.113	-0.113	0.000	0.000	0.000	0.000
204	H	204	VAL	0	0.028	-0.007	30.758	0.373	0.373	0.000	0.000	0.000	0.000
205	H	205	ALA	0	0.000	0.016	27.889	-0.245	-0.245	0.000	0.000	0.000	0.000
206	H	206	HIS	0	0.004	-0.001	29.032	0.040	0.040	0.000	0.000	0.000	0.000
207	H	207	PRO	0	0.048	0.011	25.515	-0.305	-0.305	0.000	0.000	0.000	0.000
208	H	208	ALA	0	-0.007	0.005	28.402	-0.165	-0.165	0.000	0.000	0.000	0.000
209	H	209	SER	0	-0.055	-0.049	30.091	-0.296	-0.296	0.000	0.000	0.000	0.000
210	H	210	SER	0	-0.056	-0.023	31.232	-0.222	-0.222	0.000	0.000	0.000	0.000
211	H	211	THR	0	-0.011	-0.005	32.245	-0.243	-0.243	0.000	0.000	0.000	0.000
212	H	212	THR	0	0.003	-0.032	31.354	0.477	0.477	0.000	0.000	0.000	0.000
213	H	213	VAL	0	-0.078	-0.020	33.252	-0.309	-0.309	0.000	0.000	0.000	0.000
214	H	214	ASP	-1	-0.848	-0.923	34.611	9.350	9.350	0.000	0.000	0.000	0.000
215	H	215	LYS	1	0.838	0.920	36.479	-8.116	-8.116	0.000	0.000	0.000	0.000
216	H	216	LYS	1	0.963	0.992	38.240	-7.007	-7.007	0.000	0.000	0.000	0.000
217	H	217	LEU	0	-0.047	-0.027	38.190	-0.186	-0.186	0.000	0.000	0.000	0.000
218	H	218	GLU	-1	-0.967	-0.977	41.698	6.635	6.635	0.000	0.000	0.000	0.000

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