FMO DATABASE

FMODB ID: 16J2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2212565.161628
FMO2-HF: Nuclear repulsion	2128758.239013
FMO2-HF: Total energy	-83806.922615
FMO2-MP2: Total energy	-84051.689484

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.
40.62	42.161	0.044	-0.657	-0.927	0

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 : -0.964 / q_NPA : -0.998

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].
3	H	3	GLN	0	-0.044	-0.029	3.352	-3.797	-2.212	0.045	-0.622	-1.007
4	H	4	LEU	0	0.018	0.014	5.697	-1.890	-1.890	0.000	0.000	0.000
5	H	5	GLN	0	0.002	0.004	9.218	-1.421	-1.421	0.000	0.000	0.000
6	H	6	GLN	0	0.026	-0.001	10.798	-0.254	-0.254	0.000	0.000	0.000
7	H	7	SER	0	0.024	0.022	14.585	0.014	0.014	0.000	0.000	0.000
8	H	8	GLY	0	0.012	0.009	17.411	0.096	0.096	0.000	0.000	0.000
9	H	9	ALA	0	-0.031	-0.018	19.455	-0.212	-0.212	0.000	0.000	0.000
10	H	10	GLU	-1	-0.916	-0.944	22.516	11.143	11.143	0.000	0.000	0.000
11	H	11	VAL	0	-0.022	-0.009	25.716	-0.099	-0.099	0.000	0.000	0.000
12	H	12	VAL	0	-0.015	-0.011	28.732	-0.168	-0.168	0.000	0.000	0.000
13	H	13	ARG	1	0.974	0.974	31.443	-8.081	-8.081	0.000	0.000	0.000
14	H	14	SER	0	0.025	-0.009	34.831	0.178	0.178	0.000	0.000	0.000
15	H	15	GLY	0	-0.044	-0.015	36.417	-0.198	-0.198	0.000	0.000	0.000
16	H	16	ALA	0	-0.062	-0.024	33.569	-0.053	-0.053	0.000	0.000	0.000
17	H	17	SER	0	0.004	-0.018	31.063	0.019	0.019	0.000	0.000	0.000
18	H	18	VAL	0	-0.011	0.008	25.599	-0.098	-0.098	0.000	0.000	0.000
19	H	19	LYS	1	0.925	0.964	23.491	-11.530	-11.530	0.000	0.000	0.000
20	H	20	LEU	0	0.024	0.026	20.313	0.079	0.079	0.000	0.000	0.000
21	H	21	SER	0	-0.004	-0.006	17.627	0.138	0.138	0.000	0.000	0.000
22	H	22	CYS	0	-0.015	0.020	14.131	0.257	0.257	0.000	0.000	0.000
23	H	23	THR	0	0.014	0.003	11.234	-0.488	-0.488	0.000	0.000	0.000
24	H	24	ALA	0	0.021	0.015	9.357	1.112	1.112	0.000	0.000	0.000
25	H	25	SER	0	-0.044	-0.014	5.485	-0.554	-0.554	0.000	0.000	0.000
26	H	26	GLY	0	0.043	0.009	4.463	2.376	2.332	-0.001	-0.035	0.080
27	H	27	PHE	0	-0.052	-0.030	5.439	2.946	2.946	0.000	0.000	0.000
28	H	28	ASN	0	-0.012	0.000	8.070	-1.972	-1.972	0.000	0.000	0.000
29	H	29	ILE	0	0.008	-0.010	11.864	0.298	0.298	0.000	0.000	0.000
30	H	30	LYS	1	0.905	0.950	14.052	-15.729	-15.729	0.000	0.000	0.000
31	H	31	ASP	-1	-0.825	-0.888	15.560	17.334	17.334	0.000	0.000	0.000
32	H	32	TYR	0	-0.065	-0.040	10.803	1.634	1.634	0.000	0.000	0.000
33	H	33	TYR	0	0.033	0.032	16.070	-0.974	-0.974	0.000	0.000	0.000
34	H	34	ILE	0	-0.037	-0.038	14.259	1.108	1.108	0.000	0.000	0.000
35	H	35	HIS	0	0.035	0.030	16.699	-1.542	-1.542	0.000	0.000	0.000
36	H	36	TRP	0	0.029	0.011	17.504	0.711	0.711	0.000	0.000	0.000
37	H	37	VAL	0	-0.027	-0.016	18.437	-0.572	-0.572	0.000	0.000	0.000
38	H	38	LYS	1	0.885	0.951	20.645	-10.178	-10.178	0.000	0.000	0.000
39	H	39	GLN	0	0.044	0.014	21.090	0.375	0.375	0.000	0.000	0.000
40	H	40	ARG	1	0.869	0.945	23.853	-9.825	-9.825	0.000	0.000	0.000
41	H	41	PRO	0	0.058	0.018	26.947	0.179	0.179	0.000	0.000	0.000
42	H	42	GLU	-1	-0.915	-0.951	28.000	9.827	9.827	0.000	0.000	0.000
43	H	43	LYS	1	0.858	0.929	27.658	-9.662	-9.662	0.000	0.000	0.000
44	H	44	GLY	0	0.023	0.009	25.334	0.392	0.392	0.000	0.000	0.000
45	H	45	LEU	0	-0.030	-0.009	19.248	-0.252	-0.252	0.000	0.000	0.000
46	H	46	GLU	-1	-0.848	-0.923	23.457	10.109	10.109	0.000	0.000	0.000
47	H	47	TRP	0	-0.019	-0.019	21.226	-0.078	-0.078	0.000	0.000	0.000
48	H	48	ILE	0	-0.043	-0.027	23.127	-0.564	-0.564	0.000	0.000	0.000
49	H	49	GLY	0	0.046	0.009	23.244	-0.597	-0.597	0.000	0.000	0.000
50	H	50	TRP	0	-0.061	-0.037	20.908	0.872	0.872	0.000	0.000	0.000
51	H	51	ILE	0	0.009	-0.008	20.189	-0.658	-0.658	0.000	0.000	0.000
52	H	52	ASP	-1	-0.782	-0.890	20.449	14.899	14.899	0.000	0.000	0.000
53	H	52	PRO	0	-0.093	-0.066	17.530	-0.572	-0.572	0.000	0.000	0.000
54	H	53	GLU	-1	-0.968	-0.976	20.639	13.861	13.861	0.000	0.000	0.000
55	H	54	ILE	0	-0.037	-0.011	22.006	-0.497	-0.497	0.000	0.000	0.000
56	H	55	GLY	0	-0.066	-0.028	24.227	-0.475	-0.475	0.000	0.000	0.000
57	H	56	ASP	-1	-0.888	-0.935	25.629	10.645	10.645	0.000	0.000	0.000
58	H	57	THR	0	-0.071	-0.043	24.962	0.502	0.502	0.000	0.000	0.000
59	H	58	GLU	-1	-0.901	-0.939	25.787	10.757	10.757	0.000	0.000	0.000
60	H	59	TYR	0	0.003	0.021	26.263	0.490	0.490	0.000	0.000	0.000
61	H	60	VAL	0	0.036	0.026	28.169	-0.373	-0.373	0.000	0.000	0.000
62	H	61	PRO	0	0.033	-0.016	29.846	-0.107	-0.107	0.000	0.000	0.000
63	H	62	LYS	1	0.808	0.904	30.996	-9.852	-9.852	0.000	0.000	0.000
64	H	63	PHE	0	-0.016	-0.022	27.969	-0.078	-0.078	0.000	0.000	0.000
65	H	64	GLN	0	0.112	0.058	30.928	0.330	0.330	0.000	0.000	0.000
66	H	65	GLY	0	-0.033	-0.005	32.751	-0.253	-0.253	0.000	0.000	0.000
67	H	66	LYS	1	0.775	0.920	29.993	-9.217	-9.217	0.000	0.000	0.000
68	H	67	ALA	0	0.023	-0.019	26.543	0.101	0.101	0.000	0.000	0.000
69	H	68	THR	0	-0.049	-0.014	27.504	-0.304	-0.304	0.000	0.000	0.000
70	H	69	MET	0	-0.018	0.001	22.777	0.291	0.291	0.000	0.000	0.000
71	H	70	THR	0	-0.005	-0.002	23.123	-0.290	-0.290	0.000	0.000	0.000
72	H	71	ALA	0	0.018	-0.002	19.457	0.561	0.561	0.000	0.000	0.000
73	H	72	ASP	-1	-0.822	-0.894	19.103	13.301	13.301	0.000	0.000	0.000
74	H	73	THR	0	0.020	0.002	17.376	0.666	0.666	0.000	0.000	0.000
75	H	74	SER	0	-0.021	-0.002	16.770	0.698	0.698	0.000	0.000	0.000
76	H	75	SER	0	-0.087	-0.044	16.264	0.617	0.617	0.000	0.000	0.000
77	H	76	ASN	0	0.041	0.020	12.053	0.400	0.400	0.000	0.000	0.000
78	H	77	THR	0	-0.009	-0.001	13.450	1.027	1.027	0.000	0.000	0.000
79	H	78	ALA	0	0.007	0.012	15.965	-0.781	-0.781	0.000	0.000	0.000
80	H	79	TYR	0	-0.027	-0.046	18.064	0.067	0.067	0.000	0.000	0.000
81	H	80	LEU	0	0.022	0.025	20.895	-0.247	-0.247	0.000	0.000	0.000
82	H	81	GLN	0	-0.067	-0.032	23.240	-0.029	-0.029	0.000	0.000	0.000
83	H	82	LEU	0	0.032	0.017	25.338	-0.138	-0.138	0.000	0.000	0.000
84	H	82	SER	0	0.011	0.002	28.880	-0.236	-0.236	0.000	0.000	0.000
85	H	82	SER	0	0.013	-0.004	32.541	-0.097	-0.097	0.000	0.000	0.000
86	H	82	LEU	0	-0.042	-0.006	29.621	-0.054	-0.054	0.000	0.000	0.000
87	H	83	THR	0	-0.001	-0.002	33.633	-0.358	-0.358	0.000	0.000	0.000
88	H	84	SER	0	0.052	0.012	33.461	0.239	0.239	0.000	0.000	0.000
89	H	85	GLU	-1	-0.881	-0.943	32.984	8.756	8.756	0.000	0.000	0.000
90	H	86	ASP	-1	-0.833	-0.914	29.629	9.703	9.703	0.000	0.000	0.000
91	H	87	THR	0	0.028	0.024	28.394	0.380	0.380	0.000	0.000	0.000
92	H	88	ALA	0	-0.069	-0.042	25.199	-0.133	-0.133	0.000	0.000	0.000
93	H	89	VAL	0	0.010	0.027	19.588	-0.054	-0.054	0.000	0.000	0.000
94	H	90	TYR	0	-0.051	-0.050	20.778	-0.117	-0.117	0.000	0.000	0.000
95	H	91	TYR	0	0.017	0.024	15.122	0.324	0.324	0.000	0.000	0.000
96	H	93	ASN	0	0.001	-0.020	12.759	0.773	0.773	0.000	0.000	0.000
97	H	94	ALA	0	0.028	0.007	11.383	-0.969	-0.969	0.000	0.000	0.000
98	H	95	GLY	0	0.021	0.003	12.535	1.460	1.460	0.000	0.000	0.000
99	H	96	HIS	0	-0.043	-0.017	11.968	0.614	0.614	0.000	0.000	0.000
100	H	97	ASP	-1	-0.762	-0.881	15.949	15.908	15.908	0.000	0.000	0.000
101	H	98	TYR	0	-0.069	-0.020	15.477	-0.609	-0.609	0.000	0.000	0.000
102	H	99	ASP	-1	-0.892	-0.947	17.074	17.925	17.925	0.000	0.000	0.000
103	H	100	ARG	1	0.935	0.942	19.278	-13.068	-13.068	0.000	0.000	0.000
104	H	100	GLY	0	0.002	0.004	19.318	-0.692	-0.692	0.000	0.000	0.000
105	H	100	ARG	1	0.825	0.928	13.024	-21.197	-21.197	0.000	0.000	0.000
106	H	100	PHE	0	0.007	0.006	14.074	0.292	0.292	0.000	0.000	0.000
107	H	101	PRO	0	-0.053	-0.023	9.211	0.152	0.152	0.000	0.000	0.000
108	H	102	TYR	0	0.026	0.010	6.041	4.335	4.335	0.000	0.000	0.000
109	H	103	TRP	0	0.006	0.000	9.108	-3.423	-3.423	0.000	0.000	0.000
110	H	104	GLY	0	0.050	0.022	9.645	1.650	1.650	0.000	0.000	0.000
111	H	105	GLN	0	-0.011	-0.009	11.774	0.557	0.557	0.000	0.000	0.000
112	H	106	GLY	0	-0.020	-0.004	13.255	-0.874	-0.874	0.000	0.000	0.000
113	H	107	THR	0	-0.017	-0.025	16.718	0.168	0.168	0.000	0.000	0.000
114	H	108	LEU	0	-0.044	-0.014	19.636	-0.303	-0.303	0.000	0.000	0.000
115	H	109	VAL	0	0.025	0.019	22.875	-0.144	-0.144	0.000	0.000	0.000
116	H	110	THR	0	-0.007	-0.016	25.971	-0.172	-0.172	0.000	0.000	0.000
117	H	111	VAL	0	-0.011	0.000	29.302	-0.128	-0.128	0.000	0.000	0.000
118	H	112	SER	0	0.010	0.000	32.490	-0.211	-0.211	0.000	0.000	0.000
119	H	113	ALA	0	-0.025	-0.017	35.920	0.028	0.028	0.000	0.000	0.000
120	H	114	ALA	0	0.020	0.034	38.291	-0.199	-0.199	0.000	0.000	0.000
121	H	115	LYS	1	0.924	0.958	38.679	-6.835	-6.835	0.000	0.000	0.000
122	H	116	THR	0	-0.052	-0.026	36.853	-0.029	-0.029	0.000	0.000	0.000
123	H	117	THR	0	0.007	0.007	38.895	-0.244	-0.244	0.000	0.000	0.000
124	H	118	PRO	0	0.026	0.017	39.893	0.196	0.196	0.000	0.000	0.000
125	H	119	PRO	0	-0.013	-0.003	39.352	-0.090	-0.090	0.000	0.000	0.000
126	H	120	SER	0	-0.009	0.006	41.765	-0.179	-0.179	0.000	0.000	0.000
127	H	121	VAL	0	0.003	-0.009	41.929	0.106	0.106	0.000	0.000	0.000
128	H	122	TYR	0	-0.025	-0.027	44.441	-0.152	-0.152	0.000	0.000	0.000
129	H	123	PRO	0	-0.016	-0.006	45.712	0.144	0.144	0.000	0.000	0.000
130	H	124	LEU	0	-0.011	0.000	44.011	-0.088	-0.088	0.000	0.000	0.000
131	H	125	ALA	0	0.018	0.008	47.529	0.095	0.095	0.000	0.000	0.000
132	H	126	PRO	0	0.010	0.017	49.851	-0.037	-0.037	0.000	0.000	0.000
133	H	127	GLY	0	0.092	0.044	51.978	-0.089	-0.089	0.000	0.000	0.000
134	H	128	SER	0	-0.061	-0.035	55.586	0.009	0.009	0.000	0.000	0.000
135	H	129	ALA	0	0.003	0.007	56.739	-0.117	-0.117	0.000	0.000	0.000
136	H	130	ALA	0	-0.002	-0.004	58.016	0.067	0.067	0.000	0.000	0.000
137	H	131	GLN	0	0.009	-0.009	57.353	-0.012	-0.012	0.000	0.000	0.000
138	H	132	THR	0	-0.066	-0.024	57.760	0.003	0.003	0.000	0.000	0.000
139	H	133	ASN	0	0.050	0.023	50.243	-0.005	-0.005	0.000	0.000	0.000
140	H	134	SER	0	0.011	0.011	50.065	-0.008	-0.008	0.000	0.000	0.000
141	H	135	MET	0	-0.040	-0.030	45.290	0.008	0.008	0.000	0.000	0.000
142	H	136	VAL	0	0.038	0.037	47.352	-0.079	-0.079	0.000	0.000	0.000
143	H	137	THR	0	-0.027	-0.037	43.083	0.122	0.122	0.000	0.000	0.000
144	H	138	LEU	0	-0.031	-0.010	44.383	-0.148	-0.148	0.000	0.000	0.000
145	H	139	GLY	0	0.067	0.008	42.581	0.204	0.204	0.000	0.000	0.000
146	H	140	CYS	0	-0.109	-0.012	40.646	-0.084	-0.084	0.000	0.000	0.000
147	H	141	LEU	0	0.011	0.024	41.296	0.177	0.177	0.000	0.000	0.000
148	H	142	VAL	0	-0.010	-0.002	38.470	-0.146	-0.146	0.000	0.000	0.000
149	H	143	LYS	1	0.941	0.944	40.209	-6.591	-6.591	0.000	0.000	0.000
150	H	144	GLY	0	0.027	0.020	41.505	-0.106	-0.106	0.000	0.000	0.000
151	H	145	TYR	0	0.042	0.034	34.482	-0.011	-0.011	0.000	0.000	0.000
152	H	146	PHE	0	0.067	0.048	34.455	0.163	0.163	0.000	0.000	0.000
153	H	147	PRO	0	-0.027	-0.011	32.288	-0.218	-0.218	0.000	0.000	0.000
154	H	148	GLU	-1	-0.884	-0.930	30.343	9.408	9.408	0.000	0.000	0.000
155	H	149	PRO	0	0.015	-0.012	28.508	0.075	0.075	0.000	0.000	0.000
156	H	150	VAL	0	0.006	-0.016	31.281	-0.204	-0.204	0.000	0.000	0.000
157	H	151	THR	0	-0.070	-0.024	30.407	0.207	0.207	0.000	0.000	0.000
158	H	152	VAL	0	0.029	-0.013	33.036	-0.249	-0.249	0.000	0.000	0.000
159	H	153	THR	0	-0.008	0.002	33.834	0.234	0.234	0.000	0.000	0.000
160	H	154	TRP	0	0.021	0.005	36.319	-0.314	-0.314	0.000	0.000	0.000
161	H	155	ASN	0	0.000	-0.015	39.096	0.051	0.051	0.000	0.000	0.000
162	H	156	SER	0	-0.012	-0.008	38.496	0.015	0.015	0.000	0.000	0.000
163	H	157	GLY	0	-0.014	0.000	35.480	0.143	0.143	0.000	0.000	0.000
164	H	158	SER	0	-0.053	-0.021	35.872	0.147	0.147	0.000	0.000	0.000
165	H	159	LEU	0	-0.007	0.006	38.474	0.004	0.004	0.000	0.000	0.000
166	H	160	SER	0	0.039	0.010	33.215	0.083	0.083	0.000	0.000	0.000
167	H	161	SER	0	-0.007	-0.003	34.523	0.124	0.124	0.000	0.000	0.000
168	H	162	GLY	0	0.031	-0.001	35.778	-0.199	-0.199	0.000	0.000	0.000
169	H	163	VAL	0	-0.042	-0.013	34.487	-0.189	-0.189	0.000	0.000	0.000
170	H	164	HIS	0	-0.025	0.004	34.288	0.388	0.388	0.000	0.000	0.000
171	H	165	THR	0	0.014	0.002	32.705	-0.365	-0.365	0.000	0.000	0.000
172	H	166	PHE	0	-0.029	-0.006	32.462	0.261	0.261	0.000	0.000	0.000
173	H	167	PRO	0	0.038	0.010	30.043	-0.046	-0.046	0.000	0.000	0.000
174	H	168	ALA	0	0.015	0.023	32.069	-0.287	-0.287	0.000	0.000	0.000
175	H	169	VAL	0	-0.003	0.003	33.490	0.160	0.160	0.000	0.000	0.000
176	H	170	LEU	0	-0.009	-0.012	35.456	-0.146	-0.146	0.000	0.000	0.000
177	H	171	GLN	0	-0.021	-0.010	37.910	-0.095	-0.095	0.000	0.000	0.000
178	H	172	SER	0	-0.022	-0.032	41.684	-0.041	-0.041	0.000	0.000	0.000
179	H	173	ASP	-1	-0.885	-0.943	39.386	7.152	7.152	0.000	0.000	0.000
180	H	174	LEU	0	-0.033	0.020	39.034	0.145	0.145	0.000	0.000	0.000
181	H	175	TYR	0	0.006	-0.010	32.325	-0.022	-0.022	0.000	0.000	0.000
182	H	176	THR	0	-0.032	-0.041	37.821	-0.204	-0.204	0.000	0.000	0.000
183	H	177	LEU	0	-0.005	0.022	33.957	0.137	0.137	0.000	0.000	0.000
184	H	178	SER	0	0.021	-0.004	37.611	-0.286	-0.286	0.000	0.000	0.000
185	H	179	SER	0	-0.013	-0.008	36.344	0.178	0.178	0.000	0.000	0.000
186	H	180	SER	0	0.002	-0.001	38.261	-0.196	-0.196	0.000	0.000	0.000
187	H	181	VAL	0	0.064	0.029	38.701	0.210	0.210	0.000	0.000	0.000
188	H	182	THR	0	-0.002	0.018	40.628	-0.256	-0.256	0.000	0.000	0.000
189	H	183	VAL	0	0.026	0.024	41.928	0.145	0.145	0.000	0.000	0.000
190	H	184	PRO	0	0.032	0.001	44.567	-0.105	-0.105	0.000	0.000	0.000
191	H	185	SER	0	0.004	0.004	47.494	-0.065	-0.065	0.000	0.000	0.000
192	H	186	SER	0	-0.010	-0.006	50.785	-0.034	-0.034	0.000	0.000	0.000
193	H	187	THR	0	-0.008	-0.012	47.563	-0.033	-0.033	0.000	0.000	0.000
194	H	188	TRP	0	0.011	0.042	48.680	0.005	0.005	0.000	0.000	0.000
195	H	189	PRO	0	-0.029	-0.032	50.764	-0.043	-0.043	0.000	0.000	0.000
196	H	190	SER	0	-0.049	-0.032	52.831	0.004	0.004	0.000	0.000	0.000
197	H	191	GLU	-1	-0.899	-0.940	48.161	6.306	6.306	0.000	0.000	0.000
198	H	192	THR	0	-0.057	-0.040	47.758	-0.001	-0.001	0.000	0.000	0.000
199	H	193	VAL	0	0.054	0.036	43.903	0.114	0.114	0.000	0.000	0.000
200	H	194	THR	0	-0.023	-0.021	43.913	-0.173	-0.173	0.000	0.000	0.000
201	H	196	ASN	0	0.016	-0.019	38.466	-0.037	-0.037	0.000	0.000	0.000
202	H	197	VAL	0	0.017	0.012	37.674	0.233	0.233	0.000	0.000	0.000
203	H	198	ALA	0	-0.033	-0.013	34.915	-0.170	-0.170	0.000	0.000	0.000
204	H	199	HIS	0	0.050	0.046	35.151	0.038	0.038	0.000	0.000	0.000
205	H	200	PRO	0	0.016	-0.004	31.407	-0.173	-0.173	0.000	0.000	0.000
206	H	201	ALA	0	0.019	0.017	33.399	-0.096	-0.096	0.000	0.000	0.000
207	H	202	SER	0	-0.023	-0.034	34.650	-0.162	-0.162	0.000	0.000	0.000
208	H	203	SER	0	-0.053	-0.018	36.968	-0.156	-0.156	0.000	0.000	0.000
209	H	204	THR	0	0.017	0.015	38.309	-0.260	-0.260	0.000	0.000	0.000
210	H	205	LYS	1	0.928	0.944	35.502	-7.762	-7.762	0.000	0.000	0.000
211	H	206	VAL	0	-0.002	0.003	40.516	-0.196	-0.196	0.000	0.000	0.000
212	H	207	ASP	-1	-0.818	-0.883	42.122	7.206	7.206	0.000	0.000	0.000
213	H	208	LYS	1	0.890	0.934	44.274	-6.435	-6.435	0.000	0.000	0.000
214	H	209	LYS	1	0.968	0.987	45.799	-5.789	-5.789	0.000	0.000	0.000
215	H	210	ILE	0	0.005	-0.005	45.567	-0.104	-0.104	0.000	0.000	0.000
216	H	211	VAL	0	-0.043	-0.020	49.082	-0.040	-0.040	0.000	0.000	0.000
217	H	212	PRO	0	0.020	-0.007	52.811	0.021	0.021	0.000	0.000	0.000
218	H	213	ARG	1	0.880	0.939	55.008	-5.322	-5.322	0.000	0.000	0.000
219	H	214	ASP	-1	-0.896	-0.933	54.068	5.678	5.678	0.000	0.000	0.000

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