FMO DATABASE

FMODB ID: R4NV8

Calculation Name: 1Z7C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Z7C

Chain ID: A

ChEMBL ID:

UniProt ID: P0DML2

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2174499.342483
FMO2-HF: Nuclear repulsion	2095981.910452
FMO2-HF: Total energy	-78517.432032
FMO2-MP2: Total energy	-78742.568707

3D Structure Molmil

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(A:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-139.305	-136.15	0.155	-1.368	-1.94	-0.006

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.912

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	A	4	VAL	0	0.011	0.008	3.193	0.574	3.274	0.155	-1.324	-1.530	-0.006
4	A	5	PRO	0	-0.026	-0.019	4.423	1.744	1.949	-0.001	-0.008	-0.196	0.000
7	A	8	ARG	1	0.965	0.980	3.702	37.644	37.894	0.001	-0.036	-0.214	0.000
5	A	6	LEU	0	0.071	0.034	7.176	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.090	0.057	10.325	0.122	0.122	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.052	-0.020	9.441	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.104	0.047	11.447	0.683	0.683	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.894	-0.947	12.977	-18.040	-18.040	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.109	-0.064	12.680	0.191	0.191	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.029	0.009	14.634	0.907	0.907	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.021	0.031	17.210	0.843	0.843	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.025	-0.009	17.204	0.696	0.696	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.013	-0.007	17.867	1.263	1.263	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.031	0.008	20.453	0.595	0.595	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.043	-0.019	22.538	0.536	0.536	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.857	0.919	19.849	13.936	13.936	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.003	-0.012	24.542	0.435	0.435	0.000	0.000	0.000	0.000
20	A	21	HIS	0	-0.009	-0.010	26.427	0.721	0.721	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.029	-0.021	27.828	0.287	0.287	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.000	0.010	28.656	0.346	0.346	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.016	0.021	30.507	0.367	0.367	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.051	-0.019	31.266	0.420	0.420	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.837	-0.926	32.255	-8.830	-8.830	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.029	-0.033	33.894	0.294	0.294	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.044	-0.042	36.453	0.247	0.247	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.013	-0.011	36.733	0.288	0.288	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.814	-0.859	38.042	-7.791	-7.791	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.009	0.006	40.621	0.207	0.207	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.776	-0.848	42.465	-6.765	-6.765	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.954	-0.987	43.634	-6.581	-6.581	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.110	-0.051	43.915	0.159	0.159	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.048	-0.033	44.055	0.119	0.119	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.036	0.005	46.617	0.122	0.122	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.007	0.024	49.251	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.931	0.941	51.983	5.557	5.557	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.954	-0.987	53.094	-5.620	-5.620	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.006	0.010	51.818	0.028	0.028	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.876	0.958	45.702	6.538	6.538	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.043	-0.033	43.857	0.156	0.156	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.063	-0.044	47.542	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.002	0.004	43.631	0.108	0.108	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.061	-0.025	47.579	0.055	0.055	0.000	0.000	0.000	0.000
45	A	46	HIS	-1	-0.812	-0.880	42.001	-7.339	-7.339	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.885	-0.917	42.988	-7.003	-7.003	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.026	-0.019	44.171	0.218	0.218	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.099	-0.061	46.991	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.031	-0.025	49.321	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.016	-0.011	45.200	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.034	0.003	40.863	0.023	0.023	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.024	0.002	37.446	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.059	-0.034	32.729	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.004	-0.042	33.606	0.018	0.018	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.780	-0.886	34.950	-7.836	-7.836	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.104	-0.059	36.681	0.197	0.197	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.049	-0.016	32.625	0.073	0.073	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.011	-0.007	35.809	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	-1	-0.639	-0.797	32.714	-9.238	-9.238	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.125	-0.051	33.315	0.268	0.268	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.009	-0.019	34.222	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.055	0.009	28.781	-0.109	-0.109	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.088	-0.031	30.623	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.910	-0.953	32.387	-8.034	-8.034	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.847	-0.894	28.750	-10.403	-10.403	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.060	-0.050	31.931	0.019	0.019	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.004	0.007	28.935	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.070	-0.058	27.132	-0.291	-0.291	0.000	0.000	0.000	0.000
69	A	70	LYS	0	-0.067	-0.020	24.505	0.061	0.061	0.000	0.000	0.000	0.000
70	A	71	SER	-1	-0.752	-0.864	21.780	-12.393	-12.393	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.103	-0.058	21.604	-0.365	-0.365	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.002	-0.002	21.698	0.043	0.043	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.782	-0.867	24.028	-9.973	-9.973	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.019	0.016	25.381	0.109	0.109	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.049	0.032	19.255	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.808	0.886	23.797	9.986	9.986	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.023	-0.006	26.283	0.169	0.169	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.018	-0.001	24.340	0.205	0.205	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.056	-0.020	22.578	0.055	0.055	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.048	-0.033	25.423	0.190	0.190	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.036	0.031	28.782	0.248	0.248	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.036	0.030	24.295	0.247	0.247	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.867	-0.945	26.738	-10.979	-10.979	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.112	-0.056	28.879	0.341	0.341	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.019	-0.024	30.467	0.343	0.343	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.030	-0.010	25.527	0.163	0.163	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.856	-0.910	29.918	-8.673	-8.673	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.020	-0.026	33.180	0.103	0.103	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.066	0.037	29.395	0.195	0.195	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.864	0.943	32.323	9.109	9.109	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.031	-0.020	33.653	0.221	0.221	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.011	0.042	32.952	0.280	0.280	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.856	0.871	34.962	8.499	8.499	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.110	-0.062	37.745	0.245	0.245	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.002	0.002	38.963	0.212	0.212	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.040	-0.004	38.753	0.139	0.139	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.019	-0.016	42.727	0.058	0.058	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.004	0.001	45.603	0.033	0.033	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.048	-0.025	48.732	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.006	0.023	41.804	0.030	0.030	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.023	-0.018	43.080	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.024	-0.003	33.827	0.068	0.068	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.835	-0.889	38.202	-8.163	-8.163	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.139	-0.075	36.222	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.059	-0.041	35.067	-0.288	-0.288	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.886	-0.963	28.234	-11.071	-11.071	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.075	-0.012	28.398	0.190	0.190	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.828	-0.935	29.354	-9.515	-9.515	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.935	-0.959	26.796	-10.785	-10.785	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.015	-0.017	25.954	-0.309	-0.309	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.033	0.013	25.346	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.050	0.003	21.611	-0.562	-0.562	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.036	0.003	22.302	-0.501	-0.501	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.818	0.890	22.684	12.226	12.226	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.864	-0.904	17.581	-17.046	-17.046	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.026	0.013	18.394	-0.689	-0.689	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.796	-0.885	20.118	-12.659	-12.659	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.929	-0.934	15.406	-19.723	-19.723	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.069	0.024	15.446	-0.605	-0.605	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.009	0.007	16.319	-0.496	-0.496	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.032	-0.026	18.927	-0.420	-0.420	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.116	-0.079	12.536	-0.524	-0.524	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.036	-0.025	14.246	-0.954	-0.954	0.000	0.000	0.000	0.000
124	A	125	MET	0	0.015	0.016	15.921	0.083	0.083	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.014	0.003	17.052	0.270	0.270	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.772	0.877	8.757	25.119	25.119	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.011	0.004	15.495	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.940	-0.954	18.808	-14.561	-14.561	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.720	-0.828	21.130	-11.059	-11.059	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.049	-0.031	21.555	-0.688	-0.688	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.016	-0.003	20.239	0.311	0.311	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.794	0.893	21.768	11.646	11.646	0.000	0.000	0.000	0.000
133	A	134	ARG	0	-0.022	-0.015	24.566	0.540	0.540	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.066	-0.062	25.998	0.624	0.624	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.057	0.020	29.347	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.000	0.010	30.030	0.259	0.259	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.039	-0.032	33.165	0.147	0.147	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.007	0.008	36.005	0.292	0.292	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.859	0.934	30.913	9.565	9.565	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.033	0.033	35.576	0.199	0.199	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.017	-0.022	35.345	-0.245	-0.245	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.002	-0.007	34.861	0.417	0.417	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.054	-0.031	38.273	0.012	0.012	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.843	0.926	37.901	8.063	8.063	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.092	0.034	35.724	0.202	0.202	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.901	-0.948	41.166	-6.782	-6.782	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.036	0.011	43.633	0.013	0.013	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.020	-0.009	45.943	0.188	0.188	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.001	-0.010	48.292	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.056	-0.024	50.781	0.154	0.154	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.058	-0.033	53.139	0.069	0.069	0.000	0.000	0.000	0.000
152	A	153	HIS	-1	-0.782	-0.908	51.284	-6.072	-6.072	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.849	-0.908	51.205	-5.857	-5.857	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.047	-0.024	48.795	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.003	0.017	47.243	-0.177	-0.177	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.051	0.011	46.650	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.829	0.927	43.994	6.835	6.835	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.003	-0.021	42.772	-0.293	-0.293	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.005	-0.027	41.858	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.046	0.023	42.107	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.054	-0.025	39.279	-0.161	-0.161	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.000	-0.002	37.582	-0.260	-0.260	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.034	-0.043	37.359	-0.233	-0.233	0.000	0.000	0.000	0.000
164	A	166	PHE	0	0.011	0.006	30.318	-0.242	-0.242	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.881	0.937	32.802	7.888	7.888	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.850	0.899	32.966	7.555	7.555	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.705	-0.792	31.870	-8.963	-8.963	0.000	0.000	0.000	0.000
168	A	170	MET	0	-0.083	-0.029	28.439	-0.499	-0.499	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.894	-0.932	28.226	-9.600	-9.600	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.775	0.880	29.326	8.632	8.632	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.022	-0.014	24.507	-0.301	-0.301	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.797	-0.880	24.292	-11.627	-11.627	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.032	0.015	24.833	-0.336	-0.336	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.038	-0.034	26.198	-0.128	-0.128	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.052	-0.033	20.255	-0.418	-0.418	0.000	0.000	0.000	0.000
176	A	178	ARG	0	-0.040	-0.042	21.262	-0.259	-0.259	0.000	0.000	0.000	0.000
177	A	179	MET	0	0.001	-0.020	22.901	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.019	-0.019	19.980	-0.289	-0.289	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.005	0.007	16.117	0.049	0.049	0.000	0.000	0.000	0.000
180	A	189	CYS	-1	-0.989	-0.968	18.753	-12.304	-12.304	0.000	0.000	0.000	0.000
181	A	183	ARG	0	-0.013	0.005	20.936	0.119	0.119	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.017	-0.009	17.152	-0.164	-0.164	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.135	-0.072	13.762	-1.309	-1.309	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.909	-0.936	16.309	-12.851	-12.851	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.043	-0.029	17.037	-0.656	-0.656	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.084	-0.064	17.200	-0.400	-0.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)