FMO DATABASE

FMODB ID: G6471

Calculation Name: 4ZD3-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZD3

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:

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1966852.331645
FMO2-HF: Nuclear repulsion	1890481.501904
FMO2-HF: Total energy	-76370.82974
FMO2-MP2: Total energy	-76591.732733

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.
-49.119	-53.376	16.776	-6.953	-5.566	0.073

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 : -0.909 / q_NPA : -0.959

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	-0.046	-0.034	1.673	-30.032	-34.522	16.780	-6.871	-5.420	0.073
4	H	4	LEU	0	0.028	-0.001	5.532	-6.287	-6.280	-0.001	-0.003	-0.002	0.000
5	H	5	VAL	0	0.005	0.018	7.461	0.684	0.684	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.011	-0.027	9.887	-1.414	-1.414	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.022	0.030	13.548	0.280	0.280	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.002	-0.002	16.411	0.147	0.147	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.034	-0.016	18.224	-0.307	-0.307	0.000	0.000	0.000	0.000
10	H	11	GLU	-1	-0.869	-0.936	20.947	12.788	12.788	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.058	-0.038	24.189	-0.173	-0.173	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.850	0.934	27.568	-10.865	-10.865	0.000	0.000	0.000	0.000
13	H	14	LYS	1	0.869	0.927	30.432	-9.006	-9.006	0.000	0.000	0.000	0.000
14	H	15	PRO	0	-0.024	-0.032	33.591	0.121	0.121	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.013	0.008	34.960	-0.250	-0.250	0.000	0.000	0.000	0.000
16	H	17	GLU	-1	-0.828	-0.911	32.106	9.979	9.979	0.000	0.000	0.000	0.000
17	H	18	SER	0	-0.044	-0.030	30.785	0.092	0.092	0.000	0.000	0.000	0.000
18	H	19	LEU	0	-0.018	-0.002	24.161	0.052	0.052	0.000	0.000	0.000	0.000
19	H	20	LYS	1	0.881	0.950	22.802	-13.071	-13.071	0.000	0.000	0.000	0.000
20	H	21	ILE	0	-0.001	0.023	19.387	0.173	0.173	0.000	0.000	0.000	0.000
21	H	22	SER	0	0.003	-0.025	17.068	0.100	0.100	0.000	0.000	0.000	0.000
22	H	23	CYS	0	-0.042	0.003	13.729	0.513	0.513	0.000	0.000	0.000	0.000
23	H	24	LYS	1	0.887	0.957	10.342	-22.928	-22.928	0.000	0.000	0.000	0.000
24	H	25	GLY	0	0.019	0.008	9.364	2.445	2.445	0.000	0.000	0.000	0.000
25	H	26	SER	0	-0.023	-0.024	4.663	-2.675	-2.549	-0.001	-0.008	-0.117	0.000
26	H	27	GLY	0	0.036	0.020	3.920	3.452	3.449	-0.001	-0.059	0.062	0.000
27	H	28	TYR	0	-0.008	-0.011	4.783	0.458	0.561	-0.001	-0.012	-0.089	0.000
28	H	29	SER	0	0.019	0.013	7.747	-0.995	-0.995	0.000	0.000	0.000	0.000
29	H	30	PHE	0	0.085	0.034	11.412	-0.920	-0.920	0.000	0.000	0.000	0.000
30	H	35	THR	0	-0.033	-0.034	13.099	-0.813	-0.813	0.000	0.000	0.000	0.000
31	H	36	SER	0	-0.006	0.010	14.146	-0.996	-0.996	0.000	0.000	0.000	0.000
32	H	37	TYR	0	0.006	0.018	11.663	0.258	0.258	0.000	0.000	0.000	0.000
33	H	38	TRP	0	-0.023	-0.001	15.764	-0.161	-0.161	0.000	0.000	0.000	0.000
34	H	39	ILE	0	-0.018	-0.011	13.938	1.411	1.411	0.000	0.000	0.000	0.000
35	H	40	GLY	0	0.027	0.020	17.264	-1.324	-1.324	0.000	0.000	0.000	0.000
36	H	41	TRP	0	-0.014	-0.014	17.523	1.169	1.169	0.000	0.000	0.000	0.000
37	H	42	VAL	0	-0.001	-0.013	19.118	-0.798	-0.798	0.000	0.000	0.000	0.000
38	H	43	ARG	1	0.824	0.867	20.604	-11.074	-11.074	0.000	0.000	0.000	0.000
39	H	44	GLN	0	-0.001	0.004	21.116	0.545	0.545	0.000	0.000	0.000	0.000
40	H	45	MET	0	-0.005	0.007	23.718	-0.117	-0.117	0.000	0.000	0.000	0.000
41	H	46	PRO	0	0.049	0.012	26.294	0.196	0.196	0.000	0.000	0.000	0.000
42	H	47	GLY	0	-0.009	-0.003	26.607	-0.442	-0.442	0.000	0.000	0.000	0.000
43	H	48	LYS	1	0.891	0.953	27.020	-10.698	-10.698	0.000	0.000	0.000	0.000
44	H	49	GLY	0	0.039	0.023	25.310	0.458	0.458	0.000	0.000	0.000	0.000
45	H	50	LEU	0	-0.002	-0.002	20.072	-0.069	-0.069	0.000	0.000	0.000	0.000
46	H	51	GLU	-1	-0.767	-0.854	23.837	11.019	11.019	0.000	0.000	0.000	0.000
47	H	52	TRP	0	0.032	0.023	22.299	0.213	0.213	0.000	0.000	0.000	0.000
48	H	53	MET	0	-0.051	-0.003	23.536	-0.386	-0.386	0.000	0.000	0.000	0.000
49	H	54	GLY	0	0.039	-0.008	23.577	-0.682	-0.682	0.000	0.000	0.000	0.000
50	H	55	ILE	0	-0.083	-0.024	19.625	0.811	0.811	0.000	0.000	0.000	0.000
51	H	56	ILE	0	-0.013	0.002	20.159	-0.665	-0.665	0.000	0.000	0.000	0.000
52	H	57	TYR	0	0.001	-0.022	19.081	0.902	0.902	0.000	0.000	0.000	0.000
53	H	58	PRO	0	-0.014	-0.006	16.766	-0.703	-0.703	0.000	0.000	0.000	0.000
54	H	59	GLY	0	0.019	0.018	19.923	-0.331	-0.331	0.000	0.000	0.000	0.000
55	H	62	ASP	-1	-0.866	-0.940	21.118	11.700	11.700	0.000	0.000	0.000	0.000
56	H	63	SER	0	-0.065	-0.033	23.308	-0.326	-0.326	0.000	0.000	0.000	0.000
57	H	64	ASP	-1	-0.726	-0.795	24.598	11.082	11.082	0.000	0.000	0.000	0.000
58	H	65	THR	0	-0.032	-0.037	24.630	0.742	0.742	0.000	0.000	0.000	0.000
59	H	66	ARG	1	0.763	0.845	25.913	-11.704	-11.704	0.000	0.000	0.000	0.000
60	H	67	TYR	0	0.036	0.020	26.580	0.557	0.557	0.000	0.000	0.000	0.000
61	H	68	SER	0	0.013	0.020	27.912	-0.460	-0.460	0.000	0.000	0.000	0.000
62	H	69	PRO	0	0.032	-0.008	29.567	-0.077	-0.077	0.000	0.000	0.000	0.000
63	H	70	SER	0	0.002	0.007	31.796	-0.282	-0.282	0.000	0.000	0.000	0.000
64	H	71	PHE	0	-0.003	-0.007	27.909	-0.103	-0.103	0.000	0.000	0.000	0.000
65	H	72	GLN	0	0.040	0.029	30.831	0.229	0.229	0.000	0.000	0.000	0.000
66	H	74	GLY	0	-0.024	-0.010	32.550	-0.259	-0.259	0.000	0.000	0.000	0.000
67	H	75	GLN	0	-0.072	-0.040	31.831	-0.260	-0.260	0.000	0.000	0.000	0.000
68	H	76	VAL	0	-0.049	-0.024	26.295	0.153	0.153	0.000	0.000	0.000	0.000
69	H	77	THR	0	-0.042	-0.018	27.576	-0.202	-0.202	0.000	0.000	0.000	0.000
70	H	78	ILE	0	0.008	0.005	22.189	0.403	0.403	0.000	0.000	0.000	0.000
71	H	79	SER	0	0.003	-0.007	23.024	-0.395	-0.395	0.000	0.000	0.000	0.000
72	H	80	ALA	0	0.017	-0.010	19.476	0.783	0.783	0.000	0.000	0.000	0.000
73	H	81	ASP	-1	-0.815	-0.870	19.349	13.580	13.580	0.000	0.000	0.000	0.000
74	H	82	LYS	1	0.876	0.921	17.776	-12.364	-12.364	0.000	0.000	0.000	0.000
75	H	83	SER	0	-0.075	-0.049	17.138	0.753	0.753	0.000	0.000	0.000	0.000
76	H	84	ILE	0	0.019	0.012	15.797	0.661	0.661	0.000	0.000	0.000	0.000
77	H	85	SER	0	-0.021	-0.001	12.273	1.384	1.384	0.000	0.000	0.000	0.000
78	H	86	THR	0	-0.010	-0.004	13.282	1.778	1.778	0.000	0.000	0.000	0.000
79	H	87	ALA	0	0.005	0.003	15.753	-1.149	-1.149	0.000	0.000	0.000	0.000
80	H	88	TYR	0	-0.005	-0.031	17.922	0.582	0.582	0.000	0.000	0.000	0.000
81	H	89	LEU	0	0.024	0.037	20.663	-0.388	-0.388	0.000	0.000	0.000	0.000
82	H	90	GLN	0	0.017	0.000	22.649	0.359	0.359	0.000	0.000	0.000	0.000
83	H	91	TRP	0	0.059	0.025	23.369	-0.224	-0.224	0.000	0.000	0.000	0.000
84	H	92	SER	0	0.012	-0.003	29.177	0.067	0.067	0.000	0.000	0.000	0.000
85	H	93	SER	0	-0.008	-0.010	32.333	-0.273	-0.273	0.000	0.000	0.000	0.000
86	H	94	LEU	0	-0.017	0.019	27.993	-0.036	-0.036	0.000	0.000	0.000	0.000
87	H	95	LYS	1	0.909	0.937	32.133	-10.254	-10.254	0.000	0.000	0.000	0.000
88	H	96	ALA	0	0.070	0.018	32.143	0.291	0.291	0.000	0.000	0.000	0.000
89	H	97	SER	0	-0.009	-0.001	32.107	0.165	0.165	0.000	0.000	0.000	0.000
90	H	98	ASP	-1	-0.839	-0.891	28.636	10.530	10.530	0.000	0.000	0.000	0.000
91	H	99	THR	0	-0.008	0.004	27.461	0.561	0.561	0.000	0.000	0.000	0.000
92	H	100	ALA	0	-0.041	-0.020	24.781	-0.202	-0.202	0.000	0.000	0.000	0.000
93	H	101	MET	0	0.023	0.037	18.836	0.337	0.337	0.000	0.000	0.000	0.000
94	H	102	TYR	0	-0.035	-0.050	20.079	-0.479	-0.479	0.000	0.000	0.000	0.000
95	H	103	TYR	0	0.032	0.020	15.122	0.828	0.828	0.000	0.000	0.000	0.000
96	H	105	ALA	0	0.025	-0.007	13.556	1.430	1.430	0.000	0.000	0.000	0.000
97	H	106	ARG	1	0.857	0.910	9.547	-28.160	-28.160	0.000	0.000	0.000	0.000
98	H	107	PRO	0	-0.012	0.005	13.360	0.824	0.824	0.000	0.000	0.000	0.000
99	H	108	HIS	0	-0.059	-0.032	11.853	0.035	0.035	0.000	0.000	0.000	0.000
100	H	109	TYR	0	-0.025	-0.009	13.227	0.518	0.518	0.000	0.000	0.000	0.000
101	H	110	TYR	0	-0.038	-0.027	14.669	0.073	0.073	0.000	0.000	0.000	0.000
102	H	111	ASP	-1	-0.852	-0.921	16.236	14.269	14.269	0.000	0.000	0.000	0.000
103	H	112	SER	0	-0.045	-0.037	18.869	-1.072	-1.072	0.000	0.000	0.000	0.000
104	H	112	LEU	0	-0.054	-0.035	19.271	0.631	0.631	0.000	0.000	0.000	0.000
105	H	113	ASP	-1	-0.850	-0.898	18.044	15.017	15.017	0.000	0.000	0.000	0.000
106	H	114	ALA	0	0.008	-0.010	18.183	0.287	0.287	0.000	0.000	0.000	0.000
107	H	115	PHE	0	-0.048	-0.034	15.273	0.490	0.490	0.000	0.000	0.000	0.000
108	H	116	ASP	-1	-0.721	-0.830	10.723	26.932	26.932	0.000	0.000	0.000	0.000
109	H	117	ILE	0	-0.018	0.008	7.125	2.576	2.576	0.000	0.000	0.000	0.000
110	H	118	TRP	0	-0.017	-0.023	9.928	-4.130	-4.130	0.000	0.000	0.000	0.000
111	H	119	GLY	0	0.049	0.030	9.546	3.250	3.250	0.000	0.000	0.000	0.000
112	H	120	GLN	0	-0.031	-0.018	10.333	0.599	0.599	0.000	0.000	0.000	0.000
113	H	121	GLY	0	-0.008	-0.002	11.902	-1.527	-1.527	0.000	0.000	0.000	0.000
114	H	122	THR	0	-0.052	-0.033	15.457	0.419	0.419	0.000	0.000	0.000	0.000
115	H	123	MET	0	-0.016	-0.007	18.163	-0.514	-0.514	0.000	0.000	0.000	0.000
116	H	124	VAL	0	0.007	0.007	21.387	-0.109	-0.109	0.000	0.000	0.000	0.000
117	H	125	THR	0	-0.019	-0.016	24.497	-0.319	-0.319	0.000	0.000	0.000	0.000
118	H	126	VAL	0	0.000	0.010	27.802	-0.111	-0.111	0.000	0.000	0.000	0.000
119	H	127	SER	0	0.015	-0.011	30.899	-0.317	-0.317	0.000	0.000	0.000	0.000
120	H	128	SER	0	0.027	0.007	34.079	0.081	0.081	0.000	0.000	0.000	0.000
121	H	129	ALA	0	0.014	0.021	35.866	-0.224	-0.224	0.000	0.000	0.000	0.000
122	H	130	SER	0	0.014	-0.002	35.919	0.251	0.251	0.000	0.000	0.000	0.000
123	H	131	THR	0	-0.027	-0.009	33.129	0.001	0.001	0.000	0.000	0.000	0.000
124	H	132	LYS	1	0.827	0.909	35.253	-8.293	-8.293	0.000	0.000	0.000	0.000
125	H	133	GLY	0	0.069	0.050	36.008	0.247	0.247	0.000	0.000	0.000	0.000
126	H	134	PRO	0	-0.051	-0.012	35.375	-0.211	-0.211	0.000	0.000	0.000	0.000
127	H	135	SER	0	-0.005	-0.001	38.152	-0.114	-0.114	0.000	0.000	0.000	0.000
128	H	136	VAL	0	0.003	-0.003	38.491	0.118	0.118	0.000	0.000	0.000	0.000
129	H	137	PHE	0	0.002	-0.002	41.180	-0.215	-0.215	0.000	0.000	0.000	0.000
130	H	138	PRO	0	-0.009	0.006	42.868	0.184	0.184	0.000	0.000	0.000	0.000
131	H	139	LEU	0	-0.032	-0.009	41.423	-0.109	-0.109	0.000	0.000	0.000	0.000
132	H	140	ALA	0	0.011	-0.004	45.049	0.069	0.069	0.000	0.000	0.000	0.000
133	H	141	PRO	0	0.040	0.030	47.334	-0.087	-0.087	0.000	0.000	0.000	0.000
134	H	150	THR	0	-0.009	-0.017	43.720	-0.014	-0.014	0.000	0.000	0.000	0.000
135	H	151	ALA	0	-0.008	0.000	46.428	-0.050	-0.050	0.000	0.000	0.000	0.000
136	H	152	ALA	0	-0.011	-0.002	42.499	0.158	0.158	0.000	0.000	0.000	0.000
137	H	153	LEU	0	-0.003	0.008	42.158	-0.206	-0.206	0.000	0.000	0.000	0.000
138	H	154	GLY	0	0.043	0.006	40.481	0.251	0.251	0.000	0.000	0.000	0.000
139	H	155	CYS	0	-0.056	0.010	37.398	-0.114	-0.114	0.000	0.000	0.000	0.000
140	H	156	LEU	0	0.014	0.002	39.005	0.208	0.208	0.000	0.000	0.000	0.000
141	H	157	VAL	0	-0.025	-0.019	35.260	-0.151	-0.151	0.000	0.000	0.000	0.000
142	H	158	LYS	1	0.901	0.916	37.271	-7.426	-7.426	0.000	0.000	0.000	0.000
143	H	159	ASP	-1	-0.814	-0.879	38.862	7.694	7.694	0.000	0.000	0.000	0.000
144	H	160	TYR	0	-0.020	-0.034	31.321	-0.244	-0.244	0.000	0.000	0.000	0.000
145	H	161	PHE	0	0.033	0.024	31.812	0.169	0.169	0.000	0.000	0.000	0.000
146	H	162	PRO	0	0.020	0.017	29.118	-0.230	-0.230	0.000	0.000	0.000	0.000
147	H	163	GLU	-1	-0.760	-0.862	27.356	10.962	10.962	0.000	0.000	0.000	0.000
148	H	164	PRO	0	-0.009	-0.008	24.569	0.163	0.163	0.000	0.000	0.000	0.000
149	H	165	VAL	0	0.006	-0.011	27.739	-0.183	-0.183	0.000	0.000	0.000	0.000
150	H	166	THR	0	-0.068	-0.038	26.279	0.408	0.408	0.000	0.000	0.000	0.000
151	H	167	VAL	0	0.030	0.002	29.361	-0.336	-0.336	0.000	0.000	0.000	0.000
152	H	168	SER	0	-0.037	0.000	30.910	0.199	0.199	0.000	0.000	0.000	0.000
153	H	169	TRP	0	0.063	0.016	32.604	-0.371	-0.371	0.000	0.000	0.000	0.000
154	H	170	ASN	0	-0.004	0.009	35.445	0.080	0.080	0.000	0.000	0.000	0.000
155	H	171	SER	0	0.009	-0.015	34.347	-0.019	-0.019	0.000	0.000	0.000	0.000
156	H	172	GLY	0	-0.012	-0.002	32.041	0.133	0.133	0.000	0.000	0.000	0.000
157	H	173	ALA	0	-0.008	0.014	32.498	0.152	0.152	0.000	0.000	0.000	0.000
158	H	174	LEU	0	-0.031	-0.009	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
159	H	175	THR	0	0.037	0.005	30.457	0.030	0.030	0.000	0.000	0.000	0.000
160	H	176	SER	0	0.004	0.001	33.021	0.161	0.161	0.000	0.000	0.000	0.000
161	H	177	GLY	0	0.035	0.010	34.968	-0.243	-0.243	0.000	0.000	0.000	0.000
162	H	178	VAL	0	-0.056	-0.022	32.928	-0.113	-0.113	0.000	0.000	0.000	0.000
163	H	179	HIS	0	0.011	0.022	32.787	0.490	0.490	0.000	0.000	0.000	0.000
164	H	180	THR	0	-0.001	0.000	30.730	-0.451	-0.451	0.000	0.000	0.000	0.000
165	H	181	PHE	0	-0.020	-0.003	31.060	0.333	0.333	0.000	0.000	0.000	0.000
166	H	182	PRO	0	0.011	-0.005	29.348	0.066	0.066	0.000	0.000	0.000	0.000
167	H	183	ALA	0	-0.006	0.013	30.640	-0.398	-0.398	0.000	0.000	0.000	0.000
168	H	184	VAL	0	-0.003	0.001	32.360	0.114	0.114	0.000	0.000	0.000	0.000
169	H	185	LEU	0	-0.038	-0.024	33.289	-0.038	-0.038	0.000	0.000	0.000	0.000
170	H	186	GLN	0	-0.041	-0.020	35.650	-0.354	-0.354	0.000	0.000	0.000	0.000
171	H	187	SER	0	0.034	0.007	38.900	0.141	0.141	0.000	0.000	0.000	0.000
172	H	188	SER	0	-0.001	-0.003	41.126	0.010	0.010	0.000	0.000	0.000	0.000
173	H	189	GLY	0	0.017	0.018	37.588	-0.017	-0.017	0.000	0.000	0.000	0.000
174	H	190	LEU	0	-0.076	-0.029	36.270	0.268	0.268	0.000	0.000	0.000	0.000
175	H	191	TYR	0	0.034	0.014	30.308	-0.079	-0.079	0.000	0.000	0.000	0.000
176	H	192	SER	0	0.007	-0.018	35.464	-0.301	-0.301	0.000	0.000	0.000	0.000
177	H	193	LEU	0	0.012	0.036	31.758	0.105	0.105	0.000	0.000	0.000	0.000
178	H	194	SER	0	0.024	0.009	35.664	-0.348	-0.348	0.000	0.000	0.000	0.000
179	H	195	SER	0	-0.034	-0.026	34.007	0.216	0.216	0.000	0.000	0.000	0.000
180	H	196	VAL	0	0.031	0.004	36.105	-0.271	-0.271	0.000	0.000	0.000	0.000
181	H	197	VAL	0	0.035	0.020	36.971	0.135	0.135	0.000	0.000	0.000	0.000
182	H	208	THR	0	-0.002	-0.014	45.948	-0.095	-0.095	0.000	0.000	0.000	0.000
183	H	209	TYR	0	-0.009	-0.028	41.772	0.018	0.018	0.000	0.000	0.000	0.000
184	H	210	ILE	0	0.005	-0.002	39.506	0.072	0.072	0.000	0.000	0.000	0.000
185	H	212	ASN	0	0.005	0.007	34.546	-0.140	-0.140	0.000	0.000	0.000	0.000
186	H	213	VAL	0	0.025	0.016	33.935	0.375	0.375	0.000	0.000	0.000	0.000
187	H	214	ASN	0	-0.042	-0.032	29.863	0.096	0.096	0.000	0.000	0.000	0.000
188	H	215	HIS	0	0.033	0.001	30.824	0.115	0.115	0.000	0.000	0.000	0.000
189	H	216	LYS	1	0.934	0.960	25.477	-12.142	-12.142	0.000	0.000	0.000	0.000
190	H	217	PRO	0	0.026	0.027	28.326	-0.148	-0.148	0.000	0.000	0.000	0.000
191	H	218	SER	0	0.033	0.013	30.480	-0.214	-0.214	0.000	0.000	0.000	0.000
192	H	219	ASN	0	-0.025	-0.002	32.311	-0.223	-0.223	0.000	0.000	0.000	0.000
193	H	220	THR	0	0.028	0.025	33.846	-0.323	-0.323	0.000	0.000	0.000	0.000
194	H	221	LYS	1	0.865	0.912	32.432	-9.338	-9.338	0.000	0.000	0.000	0.000
195	H	222	VAL	0	-0.029	-0.008	36.097	-0.249	-0.249	0.000	0.000	0.000	0.000
196	H	223	ASP	-1	-0.822	-0.899	37.302	8.864	8.864	0.000	0.000	0.000	0.000
197	H	224	LYS	1	0.908	0.960	39.646	-7.435	-7.435	0.000	0.000	0.000	0.000

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