FMO DATABASE

FMODB ID: 173VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1966812.95255
FMO2-HF: Nuclear repulsion	1890442.74458
FMO2-HF: Total energy	-76370.20797
FMO2-MP2: Total energy	-76591.10315

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.
-42.862	-65.817	44.45	-13.091	-8.404	0.086

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 : -0.901 / q_NPA : -0.960

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	-0.053	-0.033	1.549	-24.020	-47.213	44.454	-13.007	-8.253	0.086
4	H	4	LEU	0	0.010	-0.012	5.055	-7.406	-7.389	-0.001	-0.007	-0.009	0.000
5	H	5	VAL	0	0.009	0.020	6.869	0.817	0.817	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.011	-0.019	9.355	-1.670	-1.670	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.031	0.037	13.050	0.389	0.389	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.002	-0.003	15.893	0.129	0.129	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.024	-0.013	17.799	-0.330	-0.330	0.000	0.000	0.000	0.000
10	H	11	GLU	-1	-0.879	-0.938	20.590	13.463	13.463	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.056	-0.034	23.783	-0.192	-0.192	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.899	0.956	26.923	-11.524	-11.524	0.000	0.000	0.000	0.000
13	H	14	LYS	1	0.911	0.962	30.009	-9.254	-9.254	0.000	0.000	0.000	0.000
14	H	15	PRO	0	-0.026	-0.030	33.140	0.129	0.129	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.014	0.010	34.496	-0.259	-0.259	0.000	0.000	0.000	0.000
16	H	17	GLU	-1	-0.881	-0.938	31.579	9.979	9.979	0.000	0.000	0.000	0.000
17	H	18	SER	0	-0.042	-0.029	30.136	0.108	0.108	0.000	0.000	0.000	0.000
18	H	19	LEU	0	-0.033	-0.011	23.601	0.040	0.040	0.000	0.000	0.000	0.000
19	H	20	LYS	1	0.918	0.970	22.533	-13.228	-13.228	0.000	0.000	0.000	0.000
20	H	21	ILE	0	0.003	0.024	19.082	0.186	0.186	0.000	0.000	0.000	0.000
21	H	22	SER	0	0.008	-0.025	16.181	0.006	0.006	0.000	0.000	0.000	0.000
22	H	23	CYS	0	-0.064	-0.005	13.220	0.580	0.580	0.000	0.000	0.000	0.000
23	H	24	LYS	1	0.940	0.993	10.397	-23.998	-23.998	0.000	0.000	0.000	0.000
24	H	25	GLY	0	0.008	0.004	9.248	2.834	2.834	0.000	0.000	0.000	0.000
25	H	26	SER	0	-0.065	-0.035	5.180	0.362	0.481	-0.001	-0.008	-0.110	0.000
26	H	27	GLY	0	0.079	0.034	3.869	3.594	3.598	-0.001	-0.058	0.054	0.000
27	H	28	TYR	0	-0.012	-0.015	4.733	-0.068	0.030	-0.001	-0.011	-0.086	0.000
28	H	29	SER	0	-0.002	0.000	7.683	-0.826	-0.826	0.000	0.000	0.000	0.000
29	H	30	PHE	0	0.075	0.031	11.351	-0.998	-0.998	0.000	0.000	0.000	0.000
30	H	35	THR	0	-0.027	-0.028	13.037	-0.855	-0.855	0.000	0.000	0.000	0.000
31	H	36	SER	0	0.015	0.025	13.935	-0.626	-0.626	0.000	0.000	0.000	0.000
32	H	37	TYR	0	0.006	0.023	11.546	0.048	0.048	0.000	0.000	0.000	0.000
33	H	38	TRP	0	-0.022	0.009	15.718	-0.078	-0.078	0.000	0.000	0.000	0.000
34	H	39	ILE	0	-0.017	-0.012	13.808	1.439	1.439	0.000	0.000	0.000	0.000
35	H	40	GLY	0	0.022	0.018	16.962	-1.379	-1.379	0.000	0.000	0.000	0.000
36	H	41	TRP	0	0.006	-0.006	17.165	1.236	1.236	0.000	0.000	0.000	0.000
37	H	42	VAL	0	0.006	-0.013	18.956	-0.845	-0.845	0.000	0.000	0.000	0.000
38	H	43	ARG	1	0.854	0.907	20.341	-11.267	-11.267	0.000	0.000	0.000	0.000
39	H	44	GLN	0	-0.007	0.000	21.071	0.451	0.451	0.000	0.000	0.000	0.000
40	H	45	MET	0	0.006	0.009	23.567	-0.085	-0.085	0.000	0.000	0.000	0.000
41	H	46	PRO	0	0.052	0.014	26.211	0.213	0.213	0.000	0.000	0.000	0.000
42	H	47	GLY	0	0.000	0.002	26.491	-0.443	-0.443	0.000	0.000	0.000	0.000
43	H	48	LYS	1	0.880	0.948	26.948	-10.757	-10.757	0.000	0.000	0.000	0.000
44	H	49	GLY	0	0.034	0.016	25.165	0.448	0.448	0.000	0.000	0.000	0.000
45	H	50	LEU	0	-0.006	-0.004	20.247	-0.044	-0.044	0.000	0.000	0.000	0.000
46	H	51	GLU	-1	-0.815	-0.902	23.758	11.044	11.044	0.000	0.000	0.000	0.000
47	H	52	TRP	0	0.025	0.026	22.014	0.246	0.246	0.000	0.000	0.000	0.000
48	H	53	MET	0	-0.051	-0.007	23.243	-0.392	-0.392	0.000	0.000	0.000	0.000
49	H	54	GLY	0	0.043	-0.009	23.236	-0.702	-0.702	0.000	0.000	0.000	0.000
50	H	55	ILE	0	-0.086	-0.027	19.719	0.841	0.841	0.000	0.000	0.000	0.000
51	H	56	ILE	0	-0.020	-0.004	20.131	-0.671	-0.671	0.000	0.000	0.000	0.000
52	H	57	TYR	0	-0.017	-0.070	19.424	1.002	1.002	0.000	0.000	0.000	0.000
53	H	58	PRO	0	-0.023	-0.006	16.773	-0.725	-0.725	0.000	0.000	0.000	0.000
54	H	59	GLY	0	0.007	0.003	19.861	-0.327	-0.327	0.000	0.000	0.000	0.000
55	H	62	ASP	-1	-0.871	-0.954	21.055	12.014	12.014	0.000	0.000	0.000	0.000
56	H	63	SER	0	-0.065	-0.037	23.250	-0.346	-0.346	0.000	0.000	0.000	0.000
57	H	64	ASP	-1	-0.756	-0.820	24.551	11.154	11.154	0.000	0.000	0.000	0.000
58	H	65	THR	0	-0.021	-0.035	24.630	0.778	0.778	0.000	0.000	0.000	0.000
59	H	66	ARG	1	0.782	0.868	25.787	-11.895	-11.895	0.000	0.000	0.000	0.000
60	H	67	TYR	0	0.042	0.031	26.225	0.613	0.613	0.000	0.000	0.000	0.000
61	H	68	SER	0	0.024	0.021	27.589	-0.476	-0.476	0.000	0.000	0.000	0.000
62	H	69	PRO	0	0.022	-0.011	29.248	-0.080	-0.080	0.000	0.000	0.000	0.000
63	H	70	SER	0	-0.012	0.000	31.637	-0.295	-0.295	0.000	0.000	0.000	0.000
64	H	71	PHE	0	0.007	-0.004	27.671	-0.083	-0.083	0.000	0.000	0.000	0.000
65	H	72	GLN	0	0.046	0.028	30.459	0.203	0.203	0.000	0.000	0.000	0.000
66	H	74	GLY	0	-0.034	-0.012	32.081	-0.270	-0.270	0.000	0.000	0.000	0.000
67	H	75	GLN	0	-0.063	-0.034	31.261	-0.208	-0.208	0.000	0.000	0.000	0.000
68	H	76	VAL	0	-0.036	-0.020	25.816	0.148	0.148	0.000	0.000	0.000	0.000
69	H	77	THR	0	-0.044	-0.015	26.904	-0.270	-0.270	0.000	0.000	0.000	0.000
70	H	78	ILE	0	0.000	-0.002	21.671	0.438	0.438	0.000	0.000	0.000	0.000
71	H	79	SER	0	-0.016	-0.010	22.555	-0.381	-0.381	0.000	0.000	0.000	0.000
72	H	80	ALA	0	0.029	-0.007	19.346	0.850	0.850	0.000	0.000	0.000	0.000
73	H	81	ASP	-1	-0.816	-0.869	19.224	14.030	14.030	0.000	0.000	0.000	0.000
74	H	82	LYS	1	0.916	0.957	17.622	-12.600	-12.600	0.000	0.000	0.000	0.000
75	H	83	SER	0	-0.083	-0.055	16.994	0.777	0.777	0.000	0.000	0.000	0.000
76	H	84	ILE	0	0.006	0.008	15.632	0.681	0.681	0.000	0.000	0.000	0.000
77	H	85	SER	0	-0.040	-0.027	12.092	1.513	1.513	0.000	0.000	0.000	0.000
78	H	86	THR	0	-0.010	-0.006	13.163	1.965	1.965	0.000	0.000	0.000	0.000
79	H	87	ALA	0	0.000	0.000	15.621	-1.251	-1.251	0.000	0.000	0.000	0.000
80	H	88	TYR	0	-0.029	-0.042	17.397	0.634	0.634	0.000	0.000	0.000	0.000
81	H	89	LEU	0	0.024	0.039	20.070	-0.425	-0.425	0.000	0.000	0.000	0.000
82	H	90	GLN	0	0.005	-0.009	22.121	0.273	0.273	0.000	0.000	0.000	0.000
83	H	91	TRP	0	0.054	0.021	23.151	-0.195	-0.195	0.000	0.000	0.000	0.000
84	H	92	SER	0	0.000	-0.010	28.657	0.060	0.060	0.000	0.000	0.000	0.000
85	H	93	SER	0	0.008	-0.001	31.781	-0.193	-0.193	0.000	0.000	0.000	0.000
86	H	94	LEU	0	-0.017	0.017	27.563	-0.024	-0.024	0.000	0.000	0.000	0.000
87	H	95	LYS	1	0.967	0.974	31.680	-10.079	-10.079	0.000	0.000	0.000	0.000
88	H	96	ALA	0	0.049	0.016	31.773	0.297	0.297	0.000	0.000	0.000	0.000
89	H	97	SER	0	0.000	-0.013	31.803	0.169	0.169	0.000	0.000	0.000	0.000
90	H	98	ASP	-1	-0.851	-0.905	28.234	10.878	10.878	0.000	0.000	0.000	0.000
91	H	99	THR	0	-0.030	0.028	27.130	0.618	0.618	0.000	0.000	0.000	0.000
92	H	100	ALA	0	-0.024	-0.014	24.487	-0.217	-0.217	0.000	0.000	0.000	0.000
93	H	101	MET	0	0.027	0.031	18.679	0.392	0.392	0.000	0.000	0.000	0.000
94	H	102	TYR	0	-0.056	-0.078	19.773	-0.512	-0.512	0.000	0.000	0.000	0.000
95	H	103	TYR	0	0.018	0.019	14.697	0.848	0.848	0.000	0.000	0.000	0.000
96	H	105	ALA	0	0.032	-0.002	13.289	1.508	1.508	0.000	0.000	0.000	0.000
97	H	106	ARG	1	0.877	0.927	8.948	-28.583	-28.583	0.000	0.000	0.000	0.000
98	H	107	PRO	0	-0.012	0.011	13.362	0.758	0.758	0.000	0.000	0.000	0.000
99	H	108	HIS	0	-0.023	0.006	11.596	0.418	0.418	0.000	0.000	0.000	0.000
100	H	109	TYR	0	-0.030	-0.011	13.244	0.538	0.538	0.000	0.000	0.000	0.000
101	H	110	TYR	0	-0.024	-0.025	14.629	0.026	0.026	0.000	0.000	0.000	0.000
102	H	111	ASP	-1	-0.840	-0.880	16.165	14.309	14.309	0.000	0.000	0.000	0.000
103	H	112	SER	0	-0.018	0.002	18.861	-1.073	-1.073	0.000	0.000	0.000	0.000
104	H	112	LEU	0	-0.061	-0.038	19.280	0.654	0.654	0.000	0.000	0.000	0.000
105	H	113	ASP	-1	-0.865	-0.931	18.060	15.019	15.019	0.000	0.000	0.000	0.000
106	H	114	ALA	0	-0.007	-0.017	18.130	0.297	0.297	0.000	0.000	0.000	0.000
107	H	115	PHE	0	-0.049	-0.033	15.249	0.441	0.441	0.000	0.000	0.000	0.000
108	H	116	ASP	-1	-0.761	-0.892	10.792	26.541	26.541	0.000	0.000	0.000	0.000
109	H	117	ILE	0	-0.025	0.011	7.268	2.642	2.642	0.000	0.000	0.000	0.000
110	H	118	TRP	0	-0.013	-0.017	9.843	-3.989	-3.989	0.000	0.000	0.000	0.000
111	H	119	GLY	0	0.038	0.022	9.375	3.511	3.511	0.000	0.000	0.000	0.000
112	H	120	GLN	0	-0.014	-0.011	10.167	0.423	0.423	0.000	0.000	0.000	0.000
113	H	121	GLY	0	-0.007	-0.002	11.717	-1.690	-1.690	0.000	0.000	0.000	0.000
114	H	122	THR	0	-0.047	-0.031	15.204	0.481	0.481	0.000	0.000	0.000	0.000
115	H	123	MET	0	-0.016	-0.005	17.822	-0.538	-0.538	0.000	0.000	0.000	0.000
116	H	124	VAL	0	0.004	0.006	21.105	-0.100	-0.100	0.000	0.000	0.000	0.000
117	H	125	THR	0	-0.018	-0.016	24.152	-0.320	-0.320	0.000	0.000	0.000	0.000
118	H	126	VAL	0	-0.004	0.005	27.487	-0.115	-0.115	0.000	0.000	0.000	0.000
119	H	127	SER	0	0.017	-0.010	30.543	-0.332	-0.332	0.000	0.000	0.000	0.000
120	H	128	SER	0	0.011	0.000	33.745	0.067	0.067	0.000	0.000	0.000	0.000
121	H	129	ALA	0	0.020	0.023	35.579	-0.227	-0.227	0.000	0.000	0.000	0.000
122	H	130	SER	0	-0.007	-0.022	35.573	0.230	0.230	0.000	0.000	0.000	0.000
123	H	131	THR	0	-0.024	-0.013	32.724	0.026	0.026	0.000	0.000	0.000	0.000
124	H	132	LYS	1	0.881	0.952	34.949	-8.332	-8.332	0.000	0.000	0.000	0.000
125	H	133	GLY	0	0.056	0.040	35.797	0.258	0.258	0.000	0.000	0.000	0.000
126	H	134	PRO	0	-0.064	-0.024	35.234	-0.202	-0.202	0.000	0.000	0.000	0.000
127	H	135	SER	0	-0.009	-0.004	38.023	-0.198	-0.198	0.000	0.000	0.000	0.000
128	H	136	VAL	0	0.009	0.000	38.400	0.121	0.121	0.000	0.000	0.000	0.000
129	H	137	PHE	0	-0.011	-0.005	41.048	-0.210	-0.210	0.000	0.000	0.000	0.000
130	H	138	PRO	0	-0.007	0.009	42.587	0.178	0.178	0.000	0.000	0.000	0.000
131	H	139	LEU	0	-0.042	-0.008	40.845	-0.105	-0.105	0.000	0.000	0.000	0.000
132	H	140	ALA	0	0.015	-0.007	44.637	0.066	0.066	0.000	0.000	0.000	0.000
133	H	141	PRO	0	0.034	0.029	46.747	-0.091	-0.091	0.000	0.000	0.000	0.000
134	H	150	THR	0	0.001	-0.016	43.418	-0.074	-0.074	0.000	0.000	0.000	0.000
135	H	151	ALA	0	-0.013	0.001	46.019	-0.049	-0.049	0.000	0.000	0.000	0.000
136	H	152	ALA	0	-0.008	-0.001	41.986	0.159	0.159	0.000	0.000	0.000	0.000
137	H	153	LEU	0	0.001	0.006	41.738	-0.205	-0.205	0.000	0.000	0.000	0.000
138	H	154	GLY	0	0.039	0.001	39.985	0.252	0.252	0.000	0.000	0.000	0.000
139	H	155	CYS	0	-0.057	0.016	36.963	-0.119	-0.119	0.000	0.000	0.000	0.000
140	H	156	LEU	0	0.010	0.000	38.670	0.205	0.205	0.000	0.000	0.000	0.000
141	H	157	VAL	0	-0.026	-0.017	35.031	-0.148	-0.148	0.000	0.000	0.000	0.000
142	H	158	LYS	1	0.926	0.967	37.171	-7.502	-7.502	0.000	0.000	0.000	0.000
143	H	159	ASP	-1	-0.820	-0.919	38.757	7.781	7.781	0.000	0.000	0.000	0.000
144	H	160	TYR	0	-0.024	-0.023	31.259	-0.206	-0.206	0.000	0.000	0.000	0.000
145	H	161	PHE	0	0.023	0.022	31.514	0.175	0.175	0.000	0.000	0.000	0.000
146	H	162	PRO	0	0.024	0.014	28.825	-0.238	-0.238	0.000	0.000	0.000	0.000
147	H	163	GLU	-1	-0.770	-0.885	27.264	11.143	11.143	0.000	0.000	0.000	0.000
148	H	164	PRO	0	-0.011	-0.012	24.390	0.199	0.199	0.000	0.000	0.000	0.000
149	H	165	VAL	0	0.007	-0.015	27.624	-0.180	-0.180	0.000	0.000	0.000	0.000
150	H	166	THR	0	-0.071	-0.031	26.194	0.387	0.387	0.000	0.000	0.000	0.000
151	H	167	VAL	0	0.022	0.001	29.162	-0.339	-0.339	0.000	0.000	0.000	0.000
152	H	168	SER	0	-0.035	-0.002	30.670	0.189	0.189	0.000	0.000	0.000	0.000
153	H	169	TRP	0	0.052	0.005	32.170	-0.372	-0.372	0.000	0.000	0.000	0.000
154	H	170	ASN	0	0.006	0.037	34.896	0.066	0.066	0.000	0.000	0.000	0.000
155	H	171	SER	0	0.012	-0.004	33.943	-0.012	-0.012	0.000	0.000	0.000	0.000
156	H	172	GLY	0	-0.012	0.000	31.493	0.131	0.131	0.000	0.000	0.000	0.000
157	H	173	ALA	0	0.000	0.017	32.015	0.147	0.147	0.000	0.000	0.000	0.000
158	H	174	LEU	0	-0.028	-0.008	34.533	-0.006	-0.006	0.000	0.000	0.000	0.000
159	H	175	THR	0	0.030	0.003	30.032	0.034	0.034	0.000	0.000	0.000	0.000
160	H	176	SER	0	0.010	0.001	32.590	0.171	0.171	0.000	0.000	0.000	0.000
161	H	177	GLY	0	0.025	0.006	34.591	-0.244	-0.244	0.000	0.000	0.000	0.000
162	H	178	VAL	0	-0.054	-0.017	31.933	-0.109	-0.109	0.000	0.000	0.000	0.000
163	H	179	HIS	0	0.018	0.022	32.309	0.490	0.490	0.000	0.000	0.000	0.000
164	H	180	THR	0	0.003	-0.007	30.289	-0.452	-0.452	0.000	0.000	0.000	0.000
165	H	181	PHE	0	-0.031	-0.013	30.562	0.334	0.334	0.000	0.000	0.000	0.000
166	H	182	PRO	0	0.018	-0.002	29.132	0.084	0.084	0.000	0.000	0.000	0.000
167	H	183	ALA	0	-0.006	0.015	30.433	-0.411	-0.411	0.000	0.000	0.000	0.000
168	H	184	VAL	0	-0.009	0.002	32.209	0.116	0.116	0.000	0.000	0.000	0.000
169	H	185	LEU	0	-0.035	-0.024	33.313	-0.034	-0.034	0.000	0.000	0.000	0.000
170	H	186	GLN	0	-0.071	-0.051	35.531	-0.373	-0.373	0.000	0.000	0.000	0.000
171	H	187	SER	0	0.029	0.004	38.728	0.138	0.138	0.000	0.000	0.000	0.000
172	H	188	SER	0	-0.003	-0.005	40.851	0.024	0.024	0.000	0.000	0.000	0.000
173	H	189	GLY	0	0.024	0.022	37.362	-0.015	-0.015	0.000	0.000	0.000	0.000
174	H	190	LEU	0	-0.081	-0.025	36.042	0.284	0.284	0.000	0.000	0.000	0.000
175	H	191	TYR	0	0.036	0.015	30.369	-0.079	-0.079	0.000	0.000	0.000	0.000
176	H	192	SER	0	0.002	-0.015	35.337	-0.328	-0.328	0.000	0.000	0.000	0.000
177	H	193	LEU	0	0.021	0.037	31.385	0.109	0.109	0.000	0.000	0.000	0.000
178	H	194	SER	0	0.024	0.007	35.443	-0.355	-0.355	0.000	0.000	0.000	0.000
179	H	195	SER	0	-0.032	0.000	33.734	0.201	0.201	0.000	0.000	0.000	0.000
180	H	196	VAL	0	0.039	0.009	35.663	-0.274	-0.274	0.000	0.000	0.000	0.000
181	H	197	VAL	0	0.032	0.017	36.428	0.124	0.124	0.000	0.000	0.000	0.000
182	H	208	THR	0	0.007	-0.022	45.601	-0.055	-0.055	0.000	0.000	0.000	0.000
183	H	209	TYR	0	-0.005	-0.038	40.933	0.040	0.040	0.000	0.000	0.000	0.000
184	H	210	ILE	0	0.010	0.002	39.482	0.069	0.069	0.000	0.000	0.000	0.000
185	H	212	ASN	0	-0.006	-0.004	34.261	-0.190	-0.190	0.000	0.000	0.000	0.000
186	H	213	VAL	0	0.032	0.014	33.656	0.379	0.379	0.000	0.000	0.000	0.000
187	H	214	ASN	0	-0.045	-0.038	29.961	-0.226	-0.226	0.000	0.000	0.000	0.000
188	H	215	HIS	0	0.046	0.035	30.753	0.093	0.093	0.000	0.000	0.000	0.000
189	H	216	LYS	1	0.980	0.980	24.865	-12.846	-12.846	0.000	0.000	0.000	0.000
190	H	217	PRO	0	-0.002	0.015	27.871	-0.144	-0.144	0.000	0.000	0.000	0.000
191	H	218	SER	0	-0.010	-0.016	30.221	-0.242	-0.242	0.000	0.000	0.000	0.000
192	H	219	ASN	0	-0.064	-0.032	32.070	-0.191	-0.191	0.000	0.000	0.000	0.000
193	H	220	THR	0	0.023	0.018	33.631	-0.349	-0.349	0.000	0.000	0.000	0.000
194	H	221	LYS	1	0.929	0.946	31.498	-9.747	-9.747	0.000	0.000	0.000	0.000
195	H	222	VAL	0	-0.025	-0.004	36.006	-0.258	-0.258	0.000	0.000	0.000	0.000
196	H	223	ASP	-1	-0.829	-0.906	37.177	8.940	8.940	0.000	0.000	0.000	0.000
197	H	224	LYS	1	0.900	0.944	39.435	-7.509	-7.509	0.000	0.000	0.000	0.000

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