FMO DATABASE

FMODB ID: 3ZM6L

Calculation Name: 4JG2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JG2

Chain ID: A

ChEMBL ID:

UniProt ID: Q73EI2

Base Structure: X-ray

Registration Date: 2025-10-04

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1812910.461185
FMO2-HF: Nuclear repulsion	1742970.14289
FMO2-HF: Total energy	-69940.318295
FMO2-MP2: Total energy	-70147.479416

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:-11:LYS)

Summations of interaction energy for fragment #1(A:-11:LYS)

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.
-154.079	-142.768	39.487	-23.752	-27.045	-0.266

Interaction energy analysis for fragmet #1(A:-11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.694 / q_NPA : 1.851

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	-9	THR	0	0.040	0.018	3.673	3.718	4.770	0.001	-0.306	-0.746	0.000
4	A	-8	GLU	-1	-0.751	-0.826	1.704	-198.275	-198.484	19.602	-10.612	-8.782	-0.129
5	A	-7	ASN	0	0.048	0.017	4.631	1.378	1.486	-0.001	-0.011	-0.097	0.000
6	A	-6	LEU	0	0.038	0.008	4.424	-6.329	-6.249	-0.001	-0.004	-0.074	0.000
9	A	-3	GLN	0	-0.056	-0.024	2.323	-31.171	-28.930	1.853	-2.026	-2.068	-0.021
10	A	-2	SER	0	-0.026	-0.047	1.929	-7.184	-4.662	9.159	-5.949	-5.731	-0.065
11	A	-1	ASN	0	0.006	-0.001	3.950	-9.067	-8.475	0.000	-0.198	-0.394	-0.001
12	A	0	ALA	0	0.013	0.021	4.762	7.679	7.813	-0.001	-0.023	-0.110	0.000
13	A	4	GLN	0	0.029	-0.005	2.317	-44.212	-40.274	6.819	-4.432	-6.325	-0.044
14	A	5	ASN	0	-0.029	-0.013	2.180	11.709	12.313	2.047	-0.309	-2.342	-0.006
15	A	6	ARG	1	0.916	0.936	3.542	49.394	49.520	0.010	0.119	-0.256	0.000
17	A	8	LYS	1	0.903	0.964	4.754	76.572	76.695	-0.001	-0.001	-0.120	0.000
7	A	-5	TYR	0	0.006	0.014	6.051	-1.930	-1.930	0.000	0.000	0.000	0.000
8	A	-4	PHE	0	-0.034	-0.018	7.416	2.666	2.666	0.000	0.000	0.000	0.000
16	A	7	THR	0	0.047	0.029	7.149	3.881	3.881	0.000	0.000	0.000	0.000
18	A	9	VAL	0	0.014	0.012	6.976	-2.961	-2.961	0.000	0.000	0.000	0.000
19	A	10	VAL	0	-0.038	-0.027	7.676	0.679	0.679	0.000	0.000	0.000	0.000
20	A	11	THR	0	0.041	0.019	10.419	-0.652	-0.652	0.000	0.000	0.000	0.000
21	A	12	SER	0	0.032	0.001	14.019	-0.333	-0.333	0.000	0.000	0.000	0.000
22	A	13	VAL	0	0.003	-0.005	15.443	0.745	0.745	0.000	0.000	0.000	0.000
23	A	14	ASN	0	-0.022	-0.007	18.089	2.049	2.049	0.000	0.000	0.000	0.000
24	A	15	THR	0	-0.040	-0.003	17.705	0.706	0.706	0.000	0.000	0.000	0.000
25	A	16	ARG	1	0.875	0.935	20.277	21.077	21.077	0.000	0.000	0.000	0.000
26	A	17	LEU	0	-0.018	0.000	20.134	-0.604	-0.604	0.000	0.000	0.000	0.000
27	A	18	SER	0	0.057	0.032	23.748	1.179	1.179	0.000	0.000	0.000	0.000
28	A	19	TYR	0	0.007	-0.009	25.616	-0.760	-0.760	0.000	0.000	0.000	0.000
29	A	20	PHE	0	-0.030	-0.013	22.110	-0.831	-0.831	0.000	0.000	0.000	0.000
30	A	21	HIS	0	0.012	0.008	24.831	0.885	0.885	0.000	0.000	0.000	0.000
31	A	22	GLY	0	0.043	0.010	22.283	-0.725	-0.725	0.000	0.000	0.000	0.000
32	A	23	TRP	0	-0.018	-0.028	22.743	-0.932	-0.932	0.000	0.000	0.000	0.000
33	A	24	GLU	-1	-0.848	-0.903	25.358	-19.403	-19.403	0.000	0.000	0.000	0.000
34	A	25	PRO	0	-0.058	-0.015	25.059	-0.427	-0.427	0.000	0.000	0.000	0.000
35	A	26	VAL	0	0.076	0.027	26.515	0.673	0.673	0.000	0.000	0.000	0.000
36	A	27	SER	0	0.002	0.000	28.109	-0.530	-0.530	0.000	0.000	0.000	0.000
37	A	28	ILE	0	-0.020	-0.019	26.768	0.067	0.067	0.000	0.000	0.000	0.000
38	A	29	ASN	0	-0.025	-0.022	30.702	-0.250	-0.250	0.000	0.000	0.000	0.000
39	A	30	GLY	0	0.097	0.064	33.828	0.232	0.232	0.000	0.000	0.000	0.000
40	A	31	GLY	0	-0.043	-0.011	30.029	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	32	ALA	0	-0.032	-0.026	27.257	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	33	GLU	-1	-0.891	-0.936	27.222	-20.735	-20.735	0.000	0.000	0.000	0.000
43	A	34	LYS	1	0.800	0.886	22.097	22.783	22.783	0.000	0.000	0.000	0.000
44	A	35	TYR	0	0.095	0.073	20.910	0.575	0.575	0.000	0.000	0.000	0.000
45	A	36	SER	0	-0.050	-0.052	21.638	-0.640	-0.640	0.000	0.000	0.000	0.000
46	A	37	VAL	0	0.033	0.014	20.112	0.267	0.267	0.000	0.000	0.000	0.000
47	A	38	SER	0	-0.033	-0.011	21.760	-0.724	-0.724	0.000	0.000	0.000	0.000
48	A	39	VAL	0	-0.026	-0.014	17.705	0.332	0.332	0.000	0.000	0.000	0.000
49	A	40	LEU	0	0.028	0.016	21.081	-0.220	-0.220	0.000	0.000	0.000	0.000
50	A	41	ILE	0	-0.008	-0.017	17.358	-0.918	-0.918	0.000	0.000	0.000	0.000
51	A	42	PRO	0	0.061	0.035	20.588	0.653	0.653	0.000	0.000	0.000	0.000
52	A	43	LYS	1	0.812	0.882	21.557	20.300	20.300	0.000	0.000	0.000	0.000
53	A	44	THR	0	-0.003	-0.006	22.796	-0.239	-0.239	0.000	0.000	0.000	0.000
54	A	45	ASP	-1	-0.785	-0.841	16.448	-34.100	-34.100	0.000	0.000	0.000	0.000
55	A	46	LYS	1	0.909	0.920	17.738	24.564	24.564	0.000	0.000	0.000	0.000
56	A	47	GLU	-1	-0.934	-0.942	10.932	-43.480	-43.480	0.000	0.000	0.000	0.000
57	A	48	THR	0	-0.008	-0.042	13.117	-3.011	-3.011	0.000	0.000	0.000	0.000
58	A	49	ILE	0	-0.023	-0.007	14.246	-0.870	-0.870	0.000	0.000	0.000	0.000
59	A	50	ASN	0	-0.016	-0.011	14.376	0.949	0.949	0.000	0.000	0.000	0.000
60	A	51	ALA	0	0.005	0.014	9.948	-0.956	-0.956	0.000	0.000	0.000	0.000
61	A	52	ILE	0	0.015	0.001	11.493	-1.396	-1.396	0.000	0.000	0.000	0.000
62	A	53	ASN	0	-0.011	-0.005	13.797	0.684	0.684	0.000	0.000	0.000	0.000
63	A	54	ALA	0	0.006	0.004	11.391	0.591	0.591	0.000	0.000	0.000	0.000
64	A	55	ALA	0	0.012	0.018	10.294	-0.680	-0.680	0.000	0.000	0.000	0.000
65	A	56	VAL	0	-0.031	-0.023	11.728	0.587	0.587	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.813	-0.892	15.326	-30.042	-30.042	0.000	0.000	0.000	0.000
67	A	58	ALA	0	-0.025	-0.007	10.707	0.663	0.663	0.000	0.000	0.000	0.000
68	A	59	ALA	0	0.028	0.020	12.809	0.254	0.254	0.000	0.000	0.000	0.000
69	A	60	ILE	0	-0.052	-0.028	14.014	1.714	1.714	0.000	0.000	0.000	0.000
70	A	61	GLU	-1	-0.846	-0.915	14.643	-35.095	-35.095	0.000	0.000	0.000	0.000
71	A	62	GLU	-1	-0.903	-0.956	9.566	-52.016	-52.016	0.000	0.000	0.000	0.000
72	A	63	GLY	0	-0.016	-0.007	14.235	0.900	0.900	0.000	0.000	0.000	0.000
73	A	64	ILE	0	-0.068	-0.036	17.498	1.131	1.131	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.014	-0.006	15.054	1.044	1.044	0.000	0.000	0.000	0.000
75	A	66	LYS	1	0.903	0.977	16.011	31.955	31.955	0.000	0.000	0.000	0.000
76	A	67	PHE	0	-0.013	-0.027	17.687	0.732	0.732	0.000	0.000	0.000	0.000
77	A	68	GLY	0	0.036	0.042	20.957	1.266	1.266	0.000	0.000	0.000	0.000
78	A	69	GLY	0	0.012	0.002	22.870	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	70	LYS	1	0.905	0.943	24.650	20.931	20.931	0.000	0.000	0.000	0.000
80	A	71	LYS	1	0.963	0.977	18.999	29.664	29.664	0.000	0.000	0.000	0.000
81	A	72	PRO	0	-0.002	0.005	22.061	1.196	1.196	0.000	0.000	0.000	0.000
82	A	73	ASN	0	0.025	0.011	24.642	-0.867	-0.867	0.000	0.000	0.000	0.000
83	A	74	LYS	1	0.898	0.908	19.358	29.100	29.100	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.042	0.026	24.865	-0.174	-0.174	0.000	0.000	0.000	0.000
85	A	76	ALA	0	-0.042	-0.012	27.719	0.637	0.637	0.000	0.000	0.000	0.000
86	A	77	ILE	0	-0.067	-0.039	22.222	0.003	0.003	0.000	0.000	0.000	0.000
87	A	78	LYS	1	0.984	0.995	24.115	23.079	23.079	0.000	0.000	0.000	0.000
88	A	79	LEU	0	0.032	0.010	20.964	-1.218	-1.218	0.000	0.000	0.000	0.000
89	A	80	PRO	0	-0.021	-0.010	17.934	1.038	1.038	0.000	0.000	0.000	0.000
90	A	81	LEU	0	-0.014	-0.001	18.463	0.088	0.088	0.000	0.000	0.000	0.000
91	A	82	ARG	1	0.774	0.877	20.945	23.586	23.586	0.000	0.000	0.000	0.000
92	A	83	ASP	-1	-0.794	-0.897	24.451	-21.659	-21.659	0.000	0.000	0.000	0.000
93	A	84	GLY	0	0.007	-0.006	26.794	0.569	0.569	0.000	0.000	0.000	0.000
94	A	85	ASP	-1	-0.765	-0.863	28.418	-19.323	-19.323	0.000	0.000	0.000	0.000
95	A	86	VAL	0	-0.012	-0.010	30.636	0.638	0.638	0.000	0.000	0.000	0.000
96	A	87	GLU	-1	-0.835	-0.885	27.590	-21.393	-21.393	0.000	0.000	0.000	0.000
97	A	88	ARG	1	0.847	0.919	29.281	19.842	19.842	0.000	0.000	0.000	0.000
98	A	89	ASP	-1	-0.867	-0.917	32.740	-16.446	-16.446	0.000	0.000	0.000	0.000
99	A	90	ASP	-1	-0.887	-0.944	32.194	-18.062	-18.062	0.000	0.000	0.000	0.000
100	A	91	GLU	-1	-0.869	-0.960	32.832	-17.397	-17.397	0.000	0.000	0.000	0.000
101	A	92	ALA	0	-0.081	-0.033	29.965	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	93	TYR	0	-0.047	-0.042	27.092	-1.130	-1.130	0.000	0.000	0.000	0.000
103	A	94	LYS	1	0.936	0.984	28.706	17.208	17.208	0.000	0.000	0.000	0.000
104	A	95	GLY	0	0.003	0.007	28.775	-0.334	-0.334	0.000	0.000	0.000	0.000
105	A	96	HIS	0	-0.084	-0.054	23.993	-1.561	-1.561	0.000	0.000	0.000	0.000
106	A	97	TYR	0	0.004	0.003	21.562	0.660	0.660	0.000	0.000	0.000	0.000
107	A	98	PHE	0	-0.014	-0.013	22.139	-0.354	-0.354	0.000	0.000	0.000	0.000
108	A	99	VAL	0	0.016	0.012	17.451	-0.333	-0.333	0.000	0.000	0.000	0.000
109	A	100	ASN	0	-0.022	-0.004	20.853	0.548	0.548	0.000	0.000	0.000	0.000
110	A	101	ALA	0	0.016	0.022	17.554	-0.456	-0.456	0.000	0.000	0.000	0.000
111	A	102	ASN	0	-0.028	-0.034	18.792	1.361	1.361	0.000	0.000	0.000	0.000
112	A	103	SER	0	0.052	0.036	17.102	-1.509	-1.509	0.000	0.000	0.000	0.000
113	A	104	LYS	1	0.952	0.974	19.056	25.044	25.044	0.000	0.000	0.000	0.000
114	A	105	THR	0	-0.012	0.006	16.553	1.040	1.040	0.000	0.000	0.000	0.000
115	A	106	PRO	0	0.044	0.029	19.095	-0.481	-0.481	0.000	0.000	0.000	0.000
116	A	107	PRO	0	-0.039	0.000	16.466	-1.538	-1.538	0.000	0.000	0.000	0.000
117	A	108	GLN	0	0.012	-0.014	13.471	-0.585	-0.585	0.000	0.000	0.000	0.000
118	A	109	ILE	0	-0.006	0.010	16.730	-1.507	-1.507	0.000	0.000	0.000	0.000
119	A	110	VAL	0	0.000	-0.001	15.538	0.714	0.714	0.000	0.000	0.000	0.000
120	A	111	ASP	-1	-0.688	-0.828	18.932	-27.710	-27.710	0.000	0.000	0.000	0.000
121	A	112	LYS	1	0.883	0.932	18.484	25.168	25.168	0.000	0.000	0.000	0.000
122	A	113	ALA	0	-0.049	-0.013	18.893	-0.838	-0.838	0.000	0.000	0.000	0.000
123	A	114	VAL	0	-0.049	-0.026	13.676	-1.002	-1.002	0.000	0.000	0.000	0.000
124	A	115	ARG	1	0.889	0.929	16.991	25.430	25.430	0.000	0.000	0.000	0.000
125	A	116	PRO	0	0.004	-0.012	19.548	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	117	ILE	0	-0.033	-0.005	21.267	0.865	0.865	0.000	0.000	0.000	0.000
127	A	118	LEU	0	-0.010	-0.011	23.867	0.052	0.052	0.000	0.000	0.000	0.000
128	A	119	ASP	-1	-0.817	-0.893	27.266	-18.631	-18.631	0.000	0.000	0.000	0.000
129	A	120	ARG	1	0.878	0.900	27.737	19.982	19.982	0.000	0.000	0.000	0.000
130	A	121	ASN	0	-0.021	-0.017	28.567	-0.199	-0.199	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.891	-0.933	26.155	-21.433	-21.433	0.000	0.000	0.000	0.000
132	A	123	VAL	0	-0.060	-0.038	22.325	-0.831	-0.831	0.000	0.000	0.000	0.000
133	A	124	TYR	0	0.028	-0.017	25.541	0.294	0.294	0.000	0.000	0.000	0.000
134	A	125	SER	0	0.024	0.006	26.615	-1.026	-1.026	0.000	0.000	0.000	0.000
135	A	126	GLY	0	0.053	0.037	27.142	0.804	0.804	0.000	0.000	0.000	0.000
136	A	127	CYS	0	-0.063	0.014	24.587	-0.401	-0.401	0.000	0.000	0.000	0.000
137	A	128	TYR	0	0.017	-0.008	22.930	-0.185	-0.185	0.000	0.000	0.000	0.000
138	A	129	ALA	0	0.055	0.005	19.531	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	130	ARG	1	0.817	0.921	10.658	43.724	43.724	0.000	0.000	0.000	0.000
140	A	131	VAL	0	0.056	0.020	14.930	0.386	0.386	0.000	0.000	0.000	0.000
141	A	132	SER	0	-0.031	-0.017	9.733	-4.255	-4.255	0.000	0.000	0.000	0.000
142	A	133	LEU	0	-0.017	-0.006	10.926	2.549	2.549	0.000	0.000	0.000	0.000
143	A	134	ASN	0	0.013	0.003	8.551	-9.552	-9.552	0.000	0.000	0.000	0.000
144	A	135	PHE	0	0.017	0.008	11.173	3.921	3.921	0.000	0.000	0.000	0.000
145	A	136	TYR	0	0.011	-0.010	12.363	-2.214	-2.214	0.000	0.000	0.000	0.000
146	A	137	ALA	0	0.039	0.024	14.896	1.911	1.911	0.000	0.000	0.000	0.000
147	A	138	PHE	0	-0.067	-0.029	17.974	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	139	ASN	0	-0.005	-0.021	21.053	1.014	1.014	0.000	0.000	0.000	0.000
149	A	140	SER	0	0.020	0.016	24.762	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	141	ASN	0	0.029	0.006	26.858	0.509	0.509	0.000	0.000	0.000	0.000
151	A	142	GLY	0	0.060	0.038	29.900	0.146	0.146	0.000	0.000	0.000	0.000
152	A	143	ASN	0	-0.068	-0.023	26.932	0.051	0.051	0.000	0.000	0.000	0.000
153	A	144	LYS	1	1.001	0.993	24.961	20.063	20.063	0.000	0.000	0.000	0.000
154	A	145	GLY	0	0.010	0.015	22.566	0.625	0.625	0.000	0.000	0.000	0.000
155	A	146	VAL	0	-0.042	-0.012	16.514	-0.818	-0.818	0.000	0.000	0.000	0.000
156	A	147	ALA	0	-0.022	0.002	18.225	1.212	1.212	0.000	0.000	0.000	0.000
157	A	148	CYS	0	-0.023	-0.024	15.630	-1.907	-1.907	0.000	0.000	0.000	0.000
158	A	149	GLY	0	0.038	0.028	14.574	1.630	1.630	0.000	0.000	0.000	0.000
159	A	150	LEU	0	-0.034	-0.023	14.125	-2.275	-2.275	0.000	0.000	0.000	0.000
160	A	151	GLY	0	0.012	0.007	12.358	-0.412	-0.412	0.000	0.000	0.000	0.000
161	A	152	ASN	0	-0.017	-0.018	11.542	3.564	3.564	0.000	0.000	0.000	0.000
162	A	153	ILE	0	0.026	0.015	14.169	-1.179	-1.179	0.000	0.000	0.000	0.000
163	A	154	GLN	0	-0.050	-0.029	15.367	-0.873	-0.873	0.000	0.000	0.000	0.000
164	A	155	LYS	1	0.831	0.918	17.335	23.017	23.017	0.000	0.000	0.000	0.000
165	A	156	ILE	0	-0.090	-0.047	17.512	-0.485	-0.485	0.000	0.000	0.000	0.000
166	A	157	ARG	1	0.925	0.962	21.472	23.563	23.563	0.000	0.000	0.000	0.000
167	A	158	ASP	-1	-0.732	-0.838	25.251	-21.720	-21.720	0.000	0.000	0.000	0.000
168	A	159	GLY	0	-0.046	-0.040	28.206	-0.331	-0.331	0.000	0.000	0.000	0.000
169	A	160	GLU	-1	-0.882	-0.922	29.746	-17.359	-17.359	0.000	0.000	0.000	0.000
170	A	161	PRO	0	0.025	0.012	31.363	-0.627	-0.627	0.000	0.000	0.000	0.000
171	A	162	LEU	0	-0.061	-0.031	28.625	0.273	0.273	0.000	0.000	0.000	0.000
172	A	163	GLY	0	0.028	0.016	32.343	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	164	GLY	0	0.003	0.001	32.498	-0.621	-0.621	0.000	0.000	0.000	0.000
174	A	165	ARG	1	0.933	0.960	27.329	20.930	20.930	0.000	0.000	0.000	0.000
175	A	166	THR	0	-0.005	-0.003	34.570	0.016	0.016	0.000	0.000	0.000	0.000
176	A	167	ASN	0	-0.006	-0.014	34.149	0.509	0.509	0.000	0.000	0.000	0.000
177	A	168	ALA	0	0.065	0.042	37.566	0.019	0.019	0.000	0.000	0.000	0.000
178	A	169	ALA	0	-0.011	-0.007	40.647	0.258	0.258	0.000	0.000	0.000	0.000
179	A	170	ASP	-1	-0.958	-0.977	36.323	-16.581	-16.581	0.000	0.000	0.000	0.000
180	A	171	ASP	-1	-0.974	-0.969	38.575	-15.994	-15.994	0.000	0.000	0.000	0.000
181	A	172	PHE	0	-0.092	-0.052	40.907	0.307	0.307	0.000	0.000	0.000	0.000
182	A	173	THR	0	-0.015	-0.010	44.591	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	174	THR	0	-0.074	-0.061	47.263	-0.074	-0.074	0.000	0.000	0.000	0.000
184	A	175	ILE	0	-0.066	-0.028	50.550	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	176	GLU	-2	-1.830	-1.885	52.990	-22.506	-22.506	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:LYS)