FMO DATABASE

FMODB ID: QLKGY

Calculation Name: 2G7L-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q93JG8

Base Structure: X-ray

Registration Date: 2025-10-05

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1989581.682447
FMO2-HF: Nuclear repulsion	1913694.885946
FMO2-HF: Total energy	-75886.796501
FMO2-MP2: Total energy	-76111.600236

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:16:LYS)

Summations of interaction energy for fragment #1(A:16: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.
-120.925	-119.777	0.015	-0.53	-0.633	-0.001

Interaction energy analysis for fragmet #1(A:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.835 / q_NPA : 1.895

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	18	ALA	0	0.024	0.019	3.633	-6.436	-5.288	0.015	-0.530	-0.633	-0.001
4	A	19	LEU	0	0.019	0.019	6.081	5.488	5.488	0.000	0.000	0.000	0.000
5	A	20	SER	0	0.017	0.003	7.943	3.901	3.901	0.000	0.000	0.000	0.000
6	A	21	ARG	1	0.979	0.976	11.652	28.355	28.355	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.924	0.957	12.380	39.110	39.110	0.000	0.000	0.000	0.000
8	A	23	TRP	0	0.017	0.019	5.011	-1.063	-1.063	0.000	0.000	0.000	0.000
9	A	24	ILE	0	0.041	0.034	11.971	0.264	0.264	0.000	0.000	0.000	0.000
10	A	25	VAL	0	0.028	0.011	13.637	1.080	1.080	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.834	-0.912	14.831	-32.221	-32.221	0.000	0.000	0.000	0.000
12	A	27	THR	0	-0.034	-0.031	12.197	0.526	0.526	0.000	0.000	0.000	0.000
13	A	28	ALA	0	-0.009	-0.003	14.825	1.116	1.116	0.000	0.000	0.000	0.000
14	A	29	VAL	0	0.008	0.005	17.765	1.458	1.458	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.016	-0.007	16.524	1.194	1.194	0.000	0.000	0.000	0.000
16	A	31	LEU	0	0.000	-0.003	16.865	0.985	0.985	0.000	0.000	0.000	0.000
17	A	32	MET	0	-0.033	-0.017	19.007	1.210	1.210	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.881	0.938	21.976	23.560	23.560	0.000	0.000	0.000	0.000
19	A	34	ALA	0	-0.009	0.013	20.419	0.758	0.758	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.873	-0.924	19.690	-27.280	-27.280	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.017	0.023	23.720	0.456	0.456	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.004	-0.030	24.018	-0.206	-0.206	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.854	-0.924	24.188	-21.912	-21.912	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.927	0.972	21.155	22.556	22.556	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.011	0.004	19.387	-1.564	-1.564	0.000	0.000	0.000	0.000
26	A	41	THR	0	-0.020	-0.013	19.620	0.363	0.363	0.000	0.000	0.000	0.000
27	A	42	MET	0	0.048	0.018	17.277	-1.462	-1.462	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.950	0.978	15.884	26.297	26.297	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.748	0.857	15.437	30.195	30.195	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.048	0.015	13.916	-1.495	-1.495	0.000	0.000	0.000	0.000
31	A	46	ALA	0	-0.025	-0.014	11.576	-2.494	-2.494	0.000	0.000	0.000	0.000
32	A	47	GLN	0	-0.030	-0.020	10.415	-1.839	-1.839	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.855	-0.909	11.262	-38.121	-38.121	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.064	-0.030	7.887	-1.805	-1.805	0.000	0.000	0.000	0.000
35	A	50	ASP	-1	-0.950	-0.957	5.020	-77.583	-77.583	0.000	0.000	0.000	0.000
36	A	51	THR	0	-0.035	-0.018	6.665	-3.965	-3.965	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.036	0.025	8.887	4.460	4.460	0.000	0.000	0.000	0.000
38	A	53	PRO	0	0.010	-0.025	12.532	-0.607	-0.607	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.002	0.003	14.339	0.818	0.818	0.000	0.000	0.000	0.000
40	A	55	SER	0	-0.020	-0.021	9.714	1.618	1.618	0.000	0.000	0.000	0.000
41	A	56	LEU	0	0.003	0.001	11.753	-0.473	-0.473	0.000	0.000	0.000	0.000
42	A	57	TYR	0	-0.007	-0.004	14.209	1.490	1.490	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.013	0.009	13.693	1.607	1.607	0.000	0.000	0.000	0.000
44	A	59	TYR	0	-0.021	-0.015	10.807	1.918	1.918	0.000	0.000	0.000	0.000
45	A	60	VAL	0	-0.005	-0.009	16.654	1.528	1.528	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.063	0.036	19.203	-0.478	-0.478	0.000	0.000	0.000	0.000
47	A	62	ASN	0	0.005	0.001	21.551	0.564	0.564	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.050	0.005	22.747	-0.763	-0.763	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.039	0.042	23.873	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.876	-0.951	22.949	-23.524	-23.524	0.000	0.000	0.000	0.000
51	A	66	LEU	0	-0.054	-0.025	18.309	-0.559	-0.559	0.000	0.000	0.000	0.000
52	A	67	HIS	0	0.017	0.010	21.860	0.513	0.513	0.000	0.000	0.000	0.000
53	A	68	ALA	0	0.060	0.043	24.865	0.275	0.275	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.027	-0.016	21.005	0.176	0.176	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.011	-0.019	21.056	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.007	0.007	23.155	0.368	0.368	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.800	-0.912	24.595	-21.903	-21.903	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.009	-0.004	22.124	0.272	0.272	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.036	-0.019	24.202	0.286	0.286	0.000	0.000	0.000	0.000
60	A	75	LEU	0	-0.005	-0.003	27.231	0.639	0.639	0.000	0.000	0.000	0.000
61	A	76	GLY	0	-0.034	-0.010	27.550	0.351	0.351	0.000	0.000	0.000	0.000
62	A	77	GLU	-1	-1.019	-1.013	28.529	-19.055	-19.055	0.000	0.000	0.000	0.000
63	A	78	VAL	0	-0.023	0.000	30.994	0.499	0.499	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.830	-0.905	34.134	-16.045	-16.045	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.053	-0.027	34.108	0.474	0.474	0.000	0.000	0.000	0.000
66	A	81	THR	0	-0.025	-0.022	37.232	0.215	0.215	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.034	0.010	39.748	0.305	0.305	0.000	0.000	0.000	0.000
68	A	83	ALA	0	0.007	0.019	40.916	0.341	0.341	0.000	0.000	0.000	0.000
69	A	84	GLY	0	0.004	-0.005	42.780	0.196	0.196	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.038	-0.002	45.663	0.302	0.302	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.971	-0.999	47.229	-11.886	-11.886	0.000	0.000	0.000	0.000
72	A	87	GLU	-1	-0.849	-0.905	48.226	-13.070	-13.070	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.782	-0.885	50.496	-11.611	-11.611	0.000	0.000	0.000	0.000
74	A	89	TRP	0	0.028	0.029	48.684	-0.343	-0.343	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.764	0.864	48.132	11.400	11.400	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.934	-0.978	48.747	-12.378	-12.378	0.000	0.000	0.000	0.000
77	A	92	GLN	0	0.005	-0.021	44.937	-0.582	-0.582	0.000	0.000	0.000	0.000
78	A	93	LEU	0	-0.017	-0.006	43.553	-0.353	-0.353	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.818	0.881	43.914	12.118	12.118	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.014	0.032	43.637	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	96	VAL	0	0.041	0.019	38.843	-0.294	-0.294	0.000	0.000	0.000	0.000
82	A	97	LEU	0	0.005	0.005	38.820	-0.427	-0.427	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.053	-0.018	40.119	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.006	-0.025	37.194	-0.159	-0.159	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.018	-0.022	33.280	-0.616	-0.616	0.000	0.000	0.000	0.000
86	A	101	THR	0	0.004	-0.030	35.567	-0.334	-0.334	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.023	-0.002	37.414	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.036	0.025	31.101	-0.211	-0.211	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.022	0.000	32.584	-0.527	-0.527	0.000	0.000	0.000	0.000
90	A	105	PHE	0	0.006	-0.009	34.424	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.037	0.001	33.063	0.038	0.038	0.000	0.000	0.000	0.000
92	A	107	HIS	1	0.804	0.888	28.719	18.973	18.973	0.000	0.000	0.000	0.000
93	A	108	PRO	0	0.114	0.065	31.898	-0.444	-0.444	0.000	0.000	0.000	0.000
94	A	109	GLN	0	-0.013	0.000	29.490	0.501	0.501	0.000	0.000	0.000	0.000
95	A	110	LEU	0	-0.025	-0.022	26.158	-0.289	-0.289	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.027	0.028	30.046	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.841	0.915	33.259	17.041	17.041	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.053	-0.050	28.398	0.261	0.261	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.018	0.012	30.767	-0.230	-0.230	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.051	-0.019	31.793	0.287	0.287	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.094	-0.030	30.899	0.225	0.225	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.014	-0.015	28.230	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.851	0.908	29.864	17.112	17.112	0.000	0.000	0.000	0.000
104	A	119	PRO	0	-0.044	-0.022	27.475	-0.606	-0.606	0.000	0.000	0.000	0.000
105	A	120	SER	0	-0.004	-0.003	25.762	0.313	0.313	0.000	0.000	0.000	0.000
106	A	121	GLY	0	-0.017	0.005	25.201	-0.596	-0.596	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.877	-0.957	25.679	-20.120	-20.120	0.000	0.000	0.000	0.000
108	A	123	ASN	0	-0.055	-0.018	26.015	1.190	1.190	0.000	0.000	0.000	0.000
109	A	124	TYR	0	0.050	0.013	28.910	0.887	0.887	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.014	-0.001	28.726	0.678	0.678	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.935	0.955	29.703	20.161	20.161	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.006	0.015	33.145	0.592	0.592	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.010	-0.020	34.502	0.594	0.594	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.924	-0.943	36.080	-15.613	-15.613	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.841	0.917	37.536	15.233	15.233	0.000	0.000	0.000	0.000
116	A	131	VAL	0	-0.010	-0.017	39.056	0.501	0.501	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.014	-0.014	39.229	0.517	0.517	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.881	-0.929	41.467	-14.228	-14.228	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.021	-0.008	42.767	0.410	0.410	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.002	0.000	45.083	0.389	0.389	0.000	0.000	0.000	0.000
121	A	136	ALA	0	0.008	0.006	46.492	0.348	0.348	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.784	0.880	45.229	13.650	13.650	0.000	0.000	0.000	0.000
123	A	138	SER	0	-0.070	-0.036	50.644	0.309	0.309	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.003	0.002	52.330	0.258	0.258	0.000	0.000	0.000	0.000
125	A	140	ALA	0	-0.030	-0.007	51.458	0.145	0.145	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.024	0.006	51.489	-0.219	-0.219	0.000	0.000	0.000	0.000
127	A	142	GLY	0	0.045	0.014	48.471	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	143	ALA	0	0.011	0.002	47.053	-0.277	-0.277	0.000	0.000	0.000	0.000
129	A	144	GLN	0	-0.011	-0.010	47.307	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.026	0.022	45.339	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.013	0.002	43.288	-0.284	-0.284	0.000	0.000	0.000	0.000
132	A	147	TRP	0	0.000	-0.011	42.695	-0.253	-0.253	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.048	0.020	44.166	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	149	VAL	0	0.043	0.018	40.259	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.802	-0.877	38.713	-16.249	-16.249	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.807	0.904	40.785	14.086	14.086	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.012	0.007	43.047	0.009	0.009	0.000	0.000	0.000	0.000
138	A	153	LEU	0	0.028	0.017	36.733	-0.107	-0.107	0.000	0.000	0.000	0.000
139	A	154	GLN	0	-0.027	0.007	38.728	0.011	0.011	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.827	-0.891	40.136	-13.639	-13.639	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.042	0.032	39.519	0.021	0.021	0.000	0.000	0.000	0.000
142	A	157	THR	0	-0.007	-0.032	35.175	-0.329	-0.329	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.020	-0.011	37.917	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	159	THR	0	0.018	0.001	40.389	0.065	0.065	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.000	-0.005	36.975	0.063	0.063	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.049	-0.019	36.794	-0.222	-0.222	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.956	-0.976	37.778	-13.847	-13.847	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.089	-0.032	38.478	0.351	0.351	0.000	0.000	0.000	0.000
149	A	164	ALA	0	-0.039	-0.029	38.350	-0.287	-0.287	0.000	0.000	0.000	0.000
150	A	165	THR	-1	-0.913	-0.951	32.567	-17.289	-17.289	0.000	0.000	0.000	0.000
151	A	177	SER	0	0.054	0.017	48.314	0.100	0.100	0.000	0.000	0.000	0.000
152	A	178	ALA	0	0.033	0.005	49.482	0.227	0.227	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.054	0.023	49.845	0.199	0.199	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.028	0.013	51.570	0.218	0.218	0.000	0.000	0.000	0.000
155	A	181	ARG	1	0.882	0.952	50.448	11.990	11.990	0.000	0.000	0.000	0.000
156	A	182	ALA	0	0.063	0.029	55.322	0.184	0.184	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.008	-0.015	54.806	0.146	0.146	0.000	0.000	0.000	0.000
158	A	184	ARG	1	0.866	0.932	55.954	10.941	10.941	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.907	-0.954	59.176	-10.321	-10.321	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.054	-0.012	60.971	0.099	0.099	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.891	-0.937	62.748	-9.310	-9.310	0.000	0.000	0.000	0.000
162	A	188	GLU	-1	-0.941	-0.986	66.582	-9.007	-9.007	0.000	0.000	0.000	0.000
163	A	189	ALA	0	-0.015	-0.013	68.654	0.021	0.021	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.018	-0.019	65.663	0.083	0.083	0.000	0.000	0.000	0.000
165	A	191	HIS	0	-0.032	-0.008	62.033	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	192	PRO	0	0.103	0.071	65.144	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.032	-0.027	63.928	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	194	ILE	0	-0.017	-0.004	59.455	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	195	ALA	0	0.034	0.014	62.502	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.011	-0.005	65.203	0.004	0.004	0.000	0.000	0.000	0.000
171	A	197	HIS	0	-0.040	-0.023	60.946	0.016	0.016	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.057	0.010	58.909	-0.307	-0.307	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.015	-0.012	60.042	0.142	0.142	0.000	0.000	0.000	0.000
174	A	200	LEU	0	0.025	-0.007	58.599	-0.218	-0.218	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.036	0.028	55.982	-0.225	-0.225	0.000	0.000	0.000	0.000
176	A	202	VAL	0	-0.051	-0.024	54.205	-0.260	-0.260	0.000	0.000	0.000	0.000
177	A	203	ALA	0	-0.032	0.003	54.560	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	204	GLY	0	0.031	0.021	53.653	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	205	SER	0	-0.030	-0.044	49.069	-0.238	-0.238	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.066	0.015	44.827	0.053	0.053	0.000	0.000	0.000	0.000
181	A	207	HIS	0	0.010	0.004	46.681	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.807	-0.881	47.540	-11.823	-11.823	0.000	0.000	0.000	0.000
183	A	209	ARG	1	0.817	0.895	48.452	11.928	11.928	0.000	0.000	0.000	0.000
184	A	210	LEU	0	0.067	0.043	43.025	0.052	0.052	0.000	0.000	0.000	0.000
185	A	211	ARG	1	0.898	0.951	47.130	11.982	11.982	0.000	0.000	0.000	0.000
186	A	212	TRP	0	-0.003	0.000	49.777	0.051	0.051	0.000	0.000	0.000	0.000
187	A	213	SER	0	-0.016	-0.040	46.605	0.189	0.189	0.000	0.000	0.000	0.000
188	A	214	PHE	0	0.042	0.034	45.952	0.049	0.049	0.000	0.000	0.000	0.000
189	A	215	ASP	-1	-0.764	-0.854	48.481	-11.780	-11.780	0.000	0.000	0.000	0.000
190	A	216	VAL	0	-0.033	-0.014	52.017	0.186	0.186	0.000	0.000	0.000	0.000
191	A	217	LEU	0	-0.006	0.004	46.257	0.115	0.115	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.023	0.018	48.570	0.054	0.054	0.000	0.000	0.000	0.000
193	A	219	ASN	0	-0.026	-0.001	50.794	0.110	0.110	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.021	0.013	53.382	0.165	0.165	0.000	0.000	0.000	0.000
195	A	221	ILE	0	0.008	0.015	47.286	0.102	0.102	0.000	0.000	0.000	0.000
196	A	222	THR	0	-0.034	-0.029	51.463	0.141	0.141	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.874	0.942	53.913	10.981	10.981	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.038	-0.017	53.466	0.255	0.255	0.000	0.000	0.000	0.000
199	A	225	PRO	0	-0.009	-0.006	53.349	-0.239	-0.239	0.000	0.000	0.000	0.000
200	A	226	VAL	0	-0.023	-0.003	48.842	0.028	0.028	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.026	-0.014	52.022	0.102	0.102	0.000	0.000	0.000	0.000
202	A	228	GLY	0	-0.001	0.006	51.738	-0.216	-0.216	0.000	0.000	0.000	0.000
203	A	229	PRO	0	-0.065	-0.048	49.933	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	230	ALA	-1	-0.907	-0.934	51.046	-11.607	-11.607	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LYS)