FMO DATABASE

FMODB ID: 4GZKN

Calculation Name: 1K1E-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid | sulfate ion | glycerol | cobalt (ii) ion | mercury (ii) ion

Ligand 3-letter code: MES | SO4 | GOL | CO | HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1K1E

Chain ID: A

ChEMBL ID:

UniProt ID: P45314

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1794110.31437
FMO2-HF: Nuclear repulsion	1726582.587058
FMO2-HF: Total energy	-67527.727312
FMO2-MP2: Total energy	-67722.311647

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-302.032	-292.255	0.681	-4.154	-6.302	-0.034

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.841 / q_NPA : 1.906

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	6	GLU	-1	-0.903	-0.952	2.531	-87.303	-84.006	0.196	-1.400	-2.093	-0.010
4	A	7	ASN	0	-0.038	-0.022	3.273	7.824	9.861	0.084	-0.893	-1.227	-0.006
5	A	8	ILE	0	-0.038	-0.003	4.864	6.927	7.130	-0.001	-0.023	-0.179	0.000
97	A	100	GLU	-1	-0.967	-0.988	4.641	-81.666	-81.540	-0.001	-0.007	-0.118	0.000
98	A	101	GLN	0	-0.034	0.002	4.521	-7.720	-7.589	-0.001	-0.011	-0.119	0.000
116	A	119	GLY	0	0.013	0.018	4.160	-2.270	-2.171	-0.001	-0.016	-0.082	0.000
117	A	120	THR	0	-0.127	-0.083	2.909	-32.663	-29.003	0.408	-1.782	-2.286	-0.018
118	A	121	SER	0	0.000	0.003	4.825	10.032	10.057	-0.001	-0.010	-0.013	0.000
133	A	136	ASP	-1	-0.856	-0.906	4.644	-82.357	-82.211	-0.001	-0.010	-0.135	0.000
134	A	137	HIS	1	0.786	0.886	4.666	71.256	71.309	-0.001	-0.002	-0.050	0.000
6	A	9	LYS	1	0.832	0.901	6.989	50.196	50.196	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.013	-0.006	9.997	5.240	5.240	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.005	0.003	10.241	-4.656	-4.656	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.009	0.006	12.408	3.613	3.613	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.013	-0.036	13.918	-1.956	-1.956	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.761	-0.866	16.594	-26.306	-26.306	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.028	-0.018	19.120	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.855	-0.919	22.474	-21.984	-21.984	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.085	0.059	22.764	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.049	-0.008	17.312	-0.928	-0.928	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.022	-0.014	19.533	0.095	0.095	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.005	-0.008	22.327	0.816	0.816	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.845	-0.914	24.062	-21.573	-21.573	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.058	0.029	25.806	0.370	0.370	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.121	-0.060	26.762	1.205	1.205	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.004	0.009	28.943	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	25	HIS	0	-0.004	-0.007	31.677	0.959	0.959	0.000	0.000	0.000	0.000
23	A	26	TYR	0	-0.007	-0.018	34.234	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.859	-0.920	37.833	-14.664	-14.664	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.033	-0.032	41.116	-0.126	-0.126	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.069	-0.030	41.968	0.321	0.321	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.002	0.009	38.033	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.820	-0.891	31.371	-19.679	-19.679	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.021	0.019	35.879	0.047	0.047	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.035	-0.027	33.761	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.787	0.869	27.831	20.933	20.933	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.007	0.000	30.173	0.191	0.191	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.044	0.018	25.252	-0.596	-0.596	0.000	0.000	0.000	0.000
34	A	37	HIS	0	0.044	0.037	23.752	0.248	0.248	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.020	0.005	24.959	-0.605	-0.605	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.940	0.969	22.396	23.768	23.768	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.767	-0.890	19.969	-29.770	-29.770	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.017	0.005	20.414	-1.027	-1.027	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.022	-0.017	22.330	-0.321	-0.321	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.063	0.026	18.323	-0.460	-0.460	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.005	-0.003	17.732	-1.430	-1.430	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.801	0.913	19.187	24.119	24.119	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.038	-0.018	17.948	-0.292	-0.292	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.007	0.007	12.773	-1.155	-1.155	0.000	0.000	0.000	0.000
45	A	48	MET	0	-0.025	-0.009	15.888	-0.595	-0.595	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.857	-0.896	18.386	-27.397	-27.397	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.017	0.003	13.990	0.066	0.066	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.857	-0.911	14.053	-40.219	-40.219	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.061	-0.015	10.647	-3.269	-3.269	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.003	-0.012	13.792	3.622	3.622	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.008	-0.004	14.550	-2.305	-2.305	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.000	-0.004	16.560	1.781	1.781	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.021	0.000	17.726	-1.033	-1.033	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.008	-0.003	17.092	0.923	0.923	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.012	-0.001	20.463	0.104	0.104	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.039	0.017	23.399	0.344	0.344	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.827	0.904	25.728	20.685	20.685	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.747	-0.860	27.545	-21.064	-21.064	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.028	0.014	30.130	0.538	0.538	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.029	0.012	31.807	-0.510	-0.510	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.017	0.015	31.934	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.013	0.012	25.318	-0.380	-0.380	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.854	0.882	28.351	19.754	19.754	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.823	0.912	29.884	17.957	17.957	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.901	0.956	25.803	22.632	22.632	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.002	-0.005	24.412	-0.589	-0.589	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.018	-0.005	26.397	-0.492	-0.492	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.844	-0.897	29.157	-19.257	-19.257	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.020	0.000	23.357	-0.298	-0.298	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.010	0.007	24.796	-0.845	-0.845	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.040	-0.012	21.055	-0.653	-0.653	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.956	0.976	22.996	25.882	25.882	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.029	-0.011	18.475	0.643	0.643	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.030	-0.008	21.203	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.020	-0.008	21.436	0.757	0.757	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.024	-0.005	23.212	-0.454	-0.454	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.017	-0.003	26.041	0.425	0.425	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.845	0.943	22.600	26.234	26.234	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.027	0.000	23.535	-0.898	-0.898	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.822	-0.862	20.461	-28.228	-28.228	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.855	0.893	17.936	29.598	29.598	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.896	-0.929	15.353	-34.622	-34.622	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.046	-0.076	16.414	-1.037	-1.037	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.004	0.011	18.566	-0.452	-0.452	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.009	0.009	13.525	-0.746	-0.746	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.013	0.000	11.857	-0.916	-0.916	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.889	-0.956	15.888	-27.392	-27.392	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.057	-0.021	16.919	0.848	0.848	0.000	0.000	0.000	0.000
89	A	92	MET	0	-0.035	-0.006	10.478	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.943	0.971	15.173	30.984	30.984	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.088	-0.053	18.014	1.814	1.814	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.010	0.022	15.511	0.923	0.923	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.038	-0.001	16.763	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.035	-0.010	11.346	-0.867	-0.867	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.002	-0.017	9.289	0.910	0.910	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.096	0.032	8.612	-1.904	-1.904	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.027	0.001	7.111	6.059	6.059	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.041	-0.017	7.173	-5.845	-5.845	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.007	-0.039	8.452	5.235	5.235	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.040	-0.024	10.593	-2.246	-2.246	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.033	-0.002	13.348	1.771	1.771	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.893	-0.961	16.085	-28.239	-28.239	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.760	-0.870	18.670	-24.890	-24.890	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.057	-0.078	18.946	-1.349	-1.349	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.037	-0.014	19.647	-0.429	-0.429	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.726	-0.846	15.740	-32.103	-32.103	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.031	0.002	14.900	-2.288	-2.288	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.001	-0.010	13.973	-2.126	-2.126	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.011	0.004	13.940	-1.496	-1.496	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.006	-0.018	10.283	-2.760	-2.760	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.009	0.008	9.271	-4.318	-4.318	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.004	0.015	10.218	-1.803	-1.803	0.000	0.000	0.000	0.000
115	A	118	CYS	0	-0.082	-0.023	8.258	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.017	-0.030	7.582	-3.416	-3.416	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.051	0.032	10.657	2.051	2.051	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.024	0.013	14.211	-0.636	-0.636	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.012	0.014	17.375	0.121	0.121	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.867	-0.934	19.410	-25.493	-25.493	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.026	0.033	17.928	0.741	0.741	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.003	0.009	20.000	0.193	0.193	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.004	-0.017	19.258	-1.405	-1.405	0.000	0.000	0.000	0.000
127	A	130	TYR	0	-0.003	-0.011	18.055	-1.185	-1.185	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.003	0.022	15.611	-1.141	-1.141	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.833	0.904	14.506	26.950	26.950	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.044	-0.023	13.797	-1.411	-1.411	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.031	-0.010	12.412	-0.998	-0.998	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.018	0.007	9.506	-2.465	-2.465	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.043	0.030	9.621	1.509	1.509	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.055	-0.018	12.592	-1.032	-1.032	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.059	-0.065	15.162	2.031	2.031	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.074	-0.051	18.222	2.319	2.319	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.002	-0.005	19.381	-1.519	-1.519	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.071	0.028	21.126	-0.405	-0.405	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.031	-0.009	22.045	1.271	1.271	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.773	0.867	23.055	22.955	22.955	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.039	-0.019	21.159	0.452	0.452	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.060	0.035	17.630	-1.163	-1.163	0.000	0.000	0.000	0.000
145	A	148	PHE	0	0.052	0.014	15.870	-2.373	-2.373	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.791	0.882	15.457	28.419	28.419	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.700	-0.791	14.501	-35.698	-35.698	0.000	0.000	0.000	0.000
148	A	151	MET	0	0.027	0.022	10.385	-2.855	-2.855	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.067	-0.043	11.199	-2.590	-2.590	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.785	-0.890	12.972	-34.467	-34.467	0.000	0.000	0.000	0.000
151	A	154	MET	0	-0.018	-0.011	8.692	-1.017	-1.017	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.024	-0.009	7.591	-4.859	-4.859	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.008	-0.005	9.054	-2.442	-2.442	0.000	0.000	0.000	0.000
154	A	157	GLN	0	-0.019	-0.013	11.411	1.904	1.904	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.049	-0.020	5.613	-0.383	-0.383	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.024	-0.006	7.127	2.334	2.334	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.001	0.010	8.752	3.311	3.311	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.803	0.885	11.304	47.755	47.755	0.000	0.000	0.000	0.000
159	A	162	SER	0	0.017	-0.011	14.218	0.829	0.829	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.005	0.030	15.664	1.518	1.518	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.008	-0.005	17.464	1.923	1.923	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.008	-0.025	14.950	1.323	1.323	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.848	-0.902	17.945	-29.328	-29.328	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.042	-0.025	20.952	1.600	1.600	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.041	0.015	23.555	-0.145	-0.145	0.000	0.000	0.000	0.000
166	A	169	GLN	0	0.004	-0.007	25.538	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.016	0.009	22.024	0.232	0.232	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.063	0.034	22.968	0.270	0.270	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.004	-0.018	24.167	0.296	0.296	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.820	0.917	23.156	24.359	24.359	0.000	0.000	0.000	0.000
171	A	174	SER	0	0.081	0.003	21.038	0.758	0.758	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.068	-0.025	23.937	0.150	0.150	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.853	0.932	26.850	21.308	21.308	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.005	-0.002	23.547	0.891	0.891	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.097	-0.036	21.257	-0.804	-0.804	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.016	0.006	25.669	0.196	0.196	0.000	0.000	0.000	0.000
177	A	180	GLN	-1	-0.848	-0.939	25.784	-21.963	-21.963	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)