FMO DATABASE

FMODB ID: G4L61

Calculation Name: 2I6G-B-Xray549

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine | acetic acid | 1,2-ethanediol

Ligand 3-letter code: MLY | ACY | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I6G

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZPC3

Base Structure: X-ray

Registration Date: 2025-10-12

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2251101.331385
FMO2-HF: Nuclear repulsion	2171747.163553
FMO2-HF: Total energy	-79354.167832
FMO2-MP2: Total energy	-79580.745491

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(B:0:GLY)

Summations of interaction energy for fragment #1(B:0:GLY)

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.
-77.935	-77.14	-0.004	-0.428	-0.363	-0.001

Interaction energy analysis for fragmet #1(B:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.909

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	B	2	THR	0	0.011	-0.001	3.720	-7.412	-6.617	-0.004	-0.428	-0.363	-0.001
4	B	3	VAL	0	0.010	0.005	6.173	2.966	2.966	0.000	0.000	0.000	0.000
5	B	4	ARG	1	0.872	0.929	9.663	23.820	23.820	0.000	0.000	0.000	0.000
6	B	5	ASP	-1	-0.768	-0.877	12.564	-21.776	-21.776	0.000	0.000	0.000	0.000
7	B	6	GLU	-1	-0.825	-0.932	14.671	-17.523	-17.523	0.000	0.000	0.000	0.000
8	B	7	ASN	0	-0.093	-0.029	13.816	2.098	2.098	0.000	0.000	0.000	0.000
9	B	8	TYR	0	-0.019	-0.028	10.186	-0.580	-0.580	0.000	0.000	0.000	0.000
10	B	9	PHE	0	0.018	-0.006	13.606	0.449	0.449	0.000	0.000	0.000	0.000
11	B	10	THR	0	-0.080	-0.042	16.992	1.212	1.212	0.000	0.000	0.000	0.000
12	B	11	GLU	-1	-0.985	-0.995	12.531	-23.555	-23.555	0.000	0.000	0.000	0.000
13	B	12	LYS	1	0.881	0.958	11.798	24.633	24.633	0.000	0.000	0.000	0.000
14	B	13	TYR	0	-0.060	-0.078	15.467	0.833	0.833	0.000	0.000	0.000	0.000
15	B	14	GLY	0	0.016	0.027	19.172	0.903	0.903	0.000	0.000	0.000	0.000
16	B	15	LEU	0	-0.049	-0.014	20.893	0.937	0.937	0.000	0.000	0.000	0.000
17	B	16	THR	0	-0.014	-0.020	22.177	-0.196	-0.196	0.000	0.000	0.000	0.000
18	B	17	ARG	1	0.962	0.976	19.813	15.146	15.146	0.000	0.000	0.000	0.000
19	B	18	THR	0	0.032	0.014	20.188	0.713	0.713	0.000	0.000	0.000	0.000
20	B	19	HIS	0	0.016	0.020	22.835	-0.183	-0.183	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.048	0.008	25.320	-0.426	-0.426	0.000	0.000	0.000	0.000
22	B	21	ASP	-1	-0.827	-0.920	26.366	-10.569	-10.569	0.000	0.000	0.000	0.000
23	B	22	VAL	0	0.020	0.017	24.441	0.114	0.114	0.000	0.000	0.000	0.000
24	B	23	LEU	0	-0.031	-0.011	20.392	-0.248	-0.248	0.000	0.000	0.000	0.000
25	B	24	ALA	0	-0.067	-0.033	23.662	-0.232	-0.232	0.000	0.000	0.000	0.000
26	B	25	ALA	0	0.028	0.012	26.404	0.056	0.056	0.000	0.000	0.000	0.000
27	B	26	ALA	0	0.026	0.015	22.244	0.118	0.118	0.000	0.000	0.000	0.000
28	B	27	LYS	1	0.867	0.945	20.351	14.530	14.530	0.000	0.000	0.000	0.000
29	B	28	VAL	0	-0.054	-0.019	24.605	0.210	0.210	0.000	0.000	0.000	0.000
30	B	29	VAL	0	-0.032	-0.007	27.481	0.301	0.301	0.000	0.000	0.000	0.000
31	B	30	ALA	0	0.007	0.013	24.994	-0.525	-0.525	0.000	0.000	0.000	0.000
32	B	31	PRO	0	-0.005	-0.009	21.219	0.378	0.378	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.024	0.012	24.161	0.270	0.270	0.000	0.000	0.000	0.000
34	B	33	ARG	1	0.777	0.865	26.634	9.387	9.387	0.000	0.000	0.000	0.000
35	B	34	THR	0	-0.006	-0.019	26.982	0.256	0.256	0.000	0.000	0.000	0.000
36	B	35	LEU	0	0.002	0.017	29.153	-0.077	-0.077	0.000	0.000	0.000	0.000
37	B	36	ASP	-1	-0.809	-0.898	27.826	-11.480	-11.480	0.000	0.000	0.000	0.000
38	B	37	LEU	0	0.006	-0.004	30.686	0.082	0.082	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.003	0.010	33.927	0.260	0.260	0.000	0.000	0.000	0.000
40	B	39	CYS	0	-0.007	0.007	28.754	-0.115	-0.115	0.000	0.000	0.000	0.000
41	B	40	GLY	0	-0.004	-0.004	29.189	-0.414	-0.414	0.000	0.000	0.000	0.000
42	B	41	ASN	0	-0.057	-0.046	26.152	0.016	0.016	0.000	0.000	0.000	0.000
43	B	42	GLY	0	0.059	0.026	25.887	-0.428	-0.428	0.000	0.000	0.000	0.000
44	B	43	ARG	1	0.858	0.924	22.796	11.915	11.915	0.000	0.000	0.000	0.000
45	B	44	ASN	0	-0.006	-0.003	22.275	-1.035	-1.035	0.000	0.000	0.000	0.000
46	B	45	SER	0	0.036	-0.023	23.254	-0.351	-0.351	0.000	0.000	0.000	0.000
47	B	46	LEU	0	-0.028	0.001	19.791	-0.354	-0.354	0.000	0.000	0.000	0.000
48	B	47	TYR	0	0.012	0.012	17.465	-0.639	-0.639	0.000	0.000	0.000	0.000
49	B	48	LEU	0	0.000	0.002	18.991	-0.666	-0.666	0.000	0.000	0.000	0.000
50	B	49	ALA	0	0.050	0.032	20.587	-0.289	-0.289	0.000	0.000	0.000	0.000
51	B	50	ALA	0	-0.037	-0.019	15.360	-0.590	-0.590	0.000	0.000	0.000	0.000
52	B	51	ASN	0	-0.154	-0.088	15.394	-2.289	-2.289	0.000	0.000	0.000	0.000
53	B	52	GLY	0	0.010	0.010	17.348	0.434	0.434	0.000	0.000	0.000	0.000
54	B	53	TYR	0	-0.082	-0.045	19.433	0.558	0.558	0.000	0.000	0.000	0.000
55	B	54	ASP	-1	-0.914	-0.954	22.512	-12.604	-12.604	0.000	0.000	0.000	0.000
56	B	55	VAL	0	-0.014	-0.011	23.956	0.503	0.503	0.000	0.000	0.000	0.000
57	B	56	THR	0	-0.002	0.014	26.626	0.117	0.117	0.000	0.000	0.000	0.000
58	B	57	ALA	0	0.013	0.000	27.915	0.014	0.014	0.000	0.000	0.000	0.000
59	B	58	TRP	0	-0.017	-0.031	30.059	0.226	0.226	0.000	0.000	0.000	0.000
60	B	59	ASP	-1	-0.769	-0.884	32.818	-9.467	-9.467	0.000	0.000	0.000	0.000
61	B	60	LYS	1	0.972	0.986	34.670	8.068	8.068	0.000	0.000	0.000	0.000
62	B	61	ASN	0	0.003	0.006	33.874	0.037	0.037	0.000	0.000	0.000	0.000
63	B	62	PRO	0	0.064	0.017	33.714	-0.326	-0.326	0.000	0.000	0.000	0.000
64	B	63	ALA	0	0.003	0.004	32.477	-0.241	-0.241	0.000	0.000	0.000	0.000
65	B	64	SER	0	-0.039	-0.025	29.696	-0.427	-0.427	0.000	0.000	0.000	0.000
66	B	65	MET	0	0.036	0.025	28.741	-0.516	-0.516	0.000	0.000	0.000	0.000
67	B	66	ALA	0	-0.007	0.000	29.026	-0.318	-0.318	0.000	0.000	0.000	0.000
68	B	67	ASN	0	-0.025	-0.020	26.085	-0.329	-0.329	0.000	0.000	0.000	0.000
69	B	68	LEU	0	0.020	0.036	24.048	-0.616	-0.616	0.000	0.000	0.000	0.000
70	B	69	GLU	-1	-0.746	-0.852	24.179	-12.513	-12.513	0.000	0.000	0.000	0.000
71	B	70	ARG	1	0.848	0.926	23.505	11.468	11.468	0.000	0.000	0.000	0.000
72	B	71	ILE	0	-0.010	-0.008	19.011	-0.555	-0.555	0.000	0.000	0.000	0.000
73	B	72	LYS	1	0.866	0.936	19.462	11.485	11.485	0.000	0.000	0.000	0.000
74	B	73	ALA	0	-0.019	-0.001	20.168	-0.609	-0.609	0.000	0.000	0.000	0.000
75	B	74	ALA	0	-0.053	-0.023	17.606	-0.510	-0.510	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.786	-0.839	13.938	-24.698	-24.698	0.000	0.000	0.000	0.000
77	B	76	GLY	0	0.015	0.025	16.073	-1.006	-1.006	0.000	0.000	0.000	0.000
78	B	77	LEU	0	-0.056	-0.024	17.125	-0.233	-0.233	0.000	0.000	0.000	0.000
79	B	78	ASP	-1	-0.879	-0.953	19.967	-13.859	-13.859	0.000	0.000	0.000	0.000
80	B	79	ASN	0	-0.113	-0.058	19.973	0.327	0.327	0.000	0.000	0.000	0.000
81	B	80	LEU	0	-0.003	-0.008	22.961	-0.031	-0.031	0.000	0.000	0.000	0.000
82	B	81	GLN	0	-0.045	-0.026	24.844	-0.043	-0.043	0.000	0.000	0.000	0.000
83	B	82	THR	0	-0.080	-0.078	27.335	0.058	0.058	0.000	0.000	0.000	0.000
84	B	83	ASP	-1	-0.770	-0.862	30.110	-9.490	-9.490	0.000	0.000	0.000	0.000
85	B	84	LEU	0	-0.068	-0.032	33.828	-0.051	-0.051	0.000	0.000	0.000	0.000
86	B	85	VAL	0	0.021	-0.005	36.011	0.274	0.274	0.000	0.000	0.000	0.000
87	B	86	ASP	-1	-0.870	-0.939	38.356	-7.724	-7.724	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.035	0.005	36.933	0.178	0.178	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.023	-0.012	41.173	0.051	0.051	0.000	0.000	0.000	0.000
90	B	89	THR	0	-0.101	-0.048	44.011	0.191	0.191	0.000	0.000	0.000	0.000
91	B	90	LEU	0	-0.038	0.004	39.127	0.064	0.064	0.000	0.000	0.000	0.000
92	B	91	THR	0	-0.024	-0.003	43.404	0.101	0.101	0.000	0.000	0.000	0.000
93	B	92	PHE	0	-0.001	-0.027	37.892	-0.041	-0.041	0.000	0.000	0.000	0.000
94	B	93	ASP	-1	-0.871	-0.940	40.912	-7.387	-7.387	0.000	0.000	0.000	0.000
95	B	94	GLY	0	-0.002	0.002	38.569	-0.228	-0.228	0.000	0.000	0.000	0.000
96	B	95	GLU	-1	-0.869	-0.931	36.480	-8.619	-8.619	0.000	0.000	0.000	0.000
97	B	96	TYR	0	-0.005	0.000	31.720	-0.125	-0.125	0.000	0.000	0.000	0.000
98	B	97	ASP	-1	-0.791	-0.871	30.209	-10.045	-10.045	0.000	0.000	0.000	0.000
99	B	98	PHE	0	-0.011	-0.018	27.180	0.108	0.108	0.000	0.000	0.000	0.000
100	B	99	ILE	0	0.019	0.025	31.557	-0.066	-0.066	0.000	0.000	0.000	0.000
101	B	100	LEU	0	-0.034	-0.011	27.946	0.036	0.036	0.000	0.000	0.000	0.000
102	B	101	SER	0	0.014	0.002	32.212	0.111	0.111	0.000	0.000	0.000	0.000
103	B	102	THR	0	-0.028	-0.026	30.203	-0.026	-0.026	0.000	0.000	0.000	0.000
104	B	103	VAL	0	-0.045	-0.036	32.137	-0.142	-0.142	0.000	0.000	0.000	0.000
105	B	104	VAL	0	0.029	0.031	34.906	0.135	0.135	0.000	0.000	0.000	0.000
106	B	105	MET	0	0.039	0.008	36.723	0.257	0.257	0.000	0.000	0.000	0.000
107	B	106	MET	0	0.002	0.018	37.741	0.204	0.204	0.000	0.000	0.000	0.000
108	B	107	PHE	0	-0.055	-0.036	37.233	0.169	0.169	0.000	0.000	0.000	0.000
109	B	108	LEU	0	-0.043	-0.015	40.150	0.006	0.006	0.000	0.000	0.000	0.000
110	B	109	GLU	-1	-0.861	-0.939	43.802	-6.790	-6.790	0.000	0.000	0.000	0.000
111	B	110	ALA	0	0.008	0.005	47.046	-0.072	-0.072	0.000	0.000	0.000	0.000
112	B	111	GLN	0	0.008	-0.007	48.772	-0.032	-0.032	0.000	0.000	0.000	0.000
113	B	112	THR	0	-0.014	-0.008	44.125	0.083	0.083	0.000	0.000	0.000	0.000
114	B	113	ILE	0	-0.004	0.007	42.690	-0.100	-0.100	0.000	0.000	0.000	0.000
115	B	114	PRO	0	-0.003	0.001	45.031	-0.105	-0.105	0.000	0.000	0.000	0.000
116	B	115	GLY	0	0.008	0.008	46.927	-0.029	-0.029	0.000	0.000	0.000	0.000
117	B	116	LEU	0	0.040	0.012	39.995	-0.089	-0.089	0.000	0.000	0.000	0.000
118	B	117	ILE	0	0.023	0.010	41.634	-0.188	-0.188	0.000	0.000	0.000	0.000
119	B	118	ALA	0	0.021	0.012	42.675	-0.099	-0.099	0.000	0.000	0.000	0.000
120	B	119	ASN	0	-0.076	-0.061	41.606	0.157	0.157	0.000	0.000	0.000	0.000
121	B	120	MET	0	-0.017	0.002	36.407	-0.091	-0.091	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.026	-0.013	39.434	0.008	0.008	0.000	0.000	0.000	0.000
123	B	122	ARG	1	0.898	0.962	41.697	7.243	7.243	0.000	0.000	0.000	0.000
124	B	123	CYS	0	-0.022	0.029	38.630	0.080	0.080	0.000	0.000	0.000	0.000
125	B	124	THR	0	0.007	0.021	35.907	-0.389	-0.389	0.000	0.000	0.000	0.000
126	B	125	LYS	1	0.900	0.951	32.173	10.035	10.035	0.000	0.000	0.000	0.000
127	B	126	PRO	0	0.026	0.011	37.986	-0.040	-0.040	0.000	0.000	0.000	0.000
128	B	127	GLY	0	0.007	0.004	36.950	-0.197	-0.197	0.000	0.000	0.000	0.000
129	B	128	GLY	0	-0.038	-0.012	34.180	-0.323	-0.323	0.000	0.000	0.000	0.000
130	B	129	TYR	0	0.006	-0.012	31.909	0.252	0.252	0.000	0.000	0.000	0.000
131	B	130	ASN	0	-0.010	-0.008	34.195	0.177	0.177	0.000	0.000	0.000	0.000
132	B	131	LEU	0	-0.007	0.000	29.834	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	132	ILE	0	0.007	0.003	33.802	-0.016	-0.016	0.000	0.000	0.000	0.000
134	B	133	VAL	0	-0.008	0.001	32.349	-0.029	-0.029	0.000	0.000	0.000	0.000
135	B	134	ALA	0	-0.015	-0.010	35.514	-0.080	-0.080	0.000	0.000	0.000	0.000
136	B	135	ALA	0	0.037	0.025	38.435	0.036	0.036	0.000	0.000	0.000	0.000
137	B	136	MET	0	-0.056	-0.022	40.776	0.107	0.107	0.000	0.000	0.000	0.000
138	B	137	ASP	-1	-0.822	-0.895	44.142	-6.520	-6.520	0.000	0.000	0.000	0.000
139	B	138	THR	0	-0.048	-0.048	46.312	0.045	0.045	0.000	0.000	0.000	0.000
140	B	139	PRO	0	-0.015	-0.021	49.043	0.024	0.024	0.000	0.000	0.000	0.000
141	B	140	ASP	-1	-0.815	-0.873	47.136	-6.827	-6.827	0.000	0.000	0.000	0.000
142	B	141	PHE	0	-0.042	-0.023	44.592	-0.104	-0.104	0.000	0.000	0.000	0.000
143	B	142	PRO	0	0.034	0.033	47.031	-0.088	-0.088	0.000	0.000	0.000	0.000
144	B	143	CYS	0	-0.027	-0.013	44.918	-0.124	-0.124	0.000	0.000	0.000	0.000
145	B	144	THR	0	-0.022	-0.013	47.473	0.036	0.036	0.000	0.000	0.000	0.000
146	B	145	VAL	0	-0.044	-0.022	44.188	0.048	0.048	0.000	0.000	0.000	0.000
147	B	146	GLY	0	0.010	0.004	46.879	-0.067	-0.067	0.000	0.000	0.000	0.000
148	B	147	PHE	0	-0.056	-0.034	41.025	-0.104	-0.104	0.000	0.000	0.000	0.000
149	B	148	PRO	0	0.001	0.011	44.982	0.123	0.123	0.000	0.000	0.000	0.000
150	B	149	PHE	0	0.004	-0.004	43.216	0.122	0.122	0.000	0.000	0.000	0.000
151	B	150	ALA	0	0.014	-0.003	44.338	-0.169	-0.169	0.000	0.000	0.000	0.000
152	B	151	PHE	0	-0.010	0.015	40.960	0.147	0.147	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.883	0.924	45.812	6.529	6.529	0.000	0.000	0.000	0.000
154	B	153	GLU	-1	-0.763	-0.879	46.932	-6.739	-6.739	0.000	0.000	0.000	0.000
155	B	154	GLY	0	-0.038	-0.026	46.266	0.176	0.176	0.000	0.000	0.000	0.000
156	B	155	GLU	-1	-0.915	-0.959	46.756	-6.784	-6.784	0.000	0.000	0.000	0.000
157	B	156	LEU	0	0.021	0.016	39.100	0.029	0.029	0.000	0.000	0.000	0.000
158	B	157	ARG	1	0.953	0.971	43.482	6.911	6.911	0.000	0.000	0.000	0.000
159	B	158	ARG	1	0.857	0.924	44.491	6.569	6.569	0.000	0.000	0.000	0.000
160	B	159	TYR	0	-0.008	0.001	44.673	0.097	0.097	0.000	0.000	0.000	0.000
161	B	160	TYR	0	-0.049	-0.027	39.548	0.006	0.006	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.875	-0.942	44.227	-6.929	-6.929	0.000	0.000	0.000	0.000
163	B	162	GLY	0	-0.028	-0.012	46.676	0.050	0.050	0.000	0.000	0.000	0.000
164	B	163	TRP	0	-0.017	-0.005	37.956	-0.162	-0.162	0.000	0.000	0.000	0.000
165	B	164	ASP	-1	-0.807	-0.883	39.078	-7.969	-7.969	0.000	0.000	0.000	0.000
166	B	165	MET	0	-0.028	-0.020	38.901	-0.261	-0.261	0.000	0.000	0.000	0.000
167	B	166	LEU	0	-0.056	-0.024	34.020	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	167	LYS	1	0.881	0.938	30.412	10.174	10.174	0.000	0.000	0.000	0.000
169	B	168	TYR	0	-0.043	-0.057	36.325	0.041	0.041	0.000	0.000	0.000	0.000
170	B	169	ASN	0	-0.058	-0.043	36.772	-0.023	-0.023	0.000	0.000	0.000	0.000
171	B	170	GLU	-1	-0.706	-0.825	38.801	-7.226	-7.226	0.000	0.000	0.000	0.000
172	B	171	ASP	-1	-0.800	-0.878	37.095	-8.373	-8.373	0.000	0.000	0.000	0.000
173	B	172	VAL	0	-0.037	-0.019	39.263	0.004	0.004	0.000	0.000	0.000	0.000
174	B	173	GLY	0	0.009	0.011	36.515	-0.257	-0.257	0.000	0.000	0.000	0.000
175	B	174	GLU	-1	-0.870	-0.941	35.115	-8.809	-8.809	0.000	0.000	0.000	0.000
176	B	175	LEU	0	-0.003	0.011	36.305	-0.238	-0.238	0.000	0.000	0.000	0.000
177	B	176	HIS	0	0.013	-0.017	31.926	0.052	0.052	0.000	0.000	0.000	0.000
178	B	177	ARG	1	0.902	0.965	36.995	7.636	7.636	0.000	0.000	0.000	0.000
179	B	178	THR	0	0.023	0.014	40.508	-0.106	-0.106	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.815	-0.910	42.737	-7.034	-7.034	0.000	0.000	0.000	0.000
181	B	180	GLU	-1	-0.941	-0.980	46.180	-6.237	-6.237	0.000	0.000	0.000	0.000
182	B	181	ASN	0	-0.086	-0.032	47.083	0.074	0.074	0.000	0.000	0.000	0.000
183	B	182	GLY	0	0.011	0.013	43.785	-0.097	-0.097	0.000	0.000	0.000	0.000
184	B	183	ASN	0	-0.084	-0.045	41.389	-0.365	-0.365	0.000	0.000	0.000	0.000
185	B	184	ARG	1	0.853	0.931	34.802	9.273	9.273	0.000	0.000	0.000	0.000
186	B	185	ILE	0	0.003	-0.001	40.051	0.028	0.028	0.000	0.000	0.000	0.000
187	B	186	LYS	1	0.876	0.929	38.224	8.159	8.159	0.000	0.000	0.000	0.000
188	B	187	LEU	0	0.023	0.008	40.675	0.187	0.187	0.000	0.000	0.000	0.000
189	B	188	ARG	1	0.769	0.864	40.461	6.930	6.930	0.000	0.000	0.000	0.000
190	B	189	PHE	0	-0.036	-0.030	37.117	0.019	0.019	0.000	0.000	0.000	0.000
191	B	190	ALA	0	0.022	0.024	39.100	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	191	THR	0	-0.015	-0.015	33.783	-0.159	-0.159	0.000	0.000	0.000	0.000
193	B	192	MET	0	-0.046	-0.019	36.234	0.082	0.082	0.000	0.000	0.000	0.000
194	B	193	LEU	0	-0.008	-0.012	30.969	-0.279	-0.279	0.000	0.000	0.000	0.000
195	B	194	ALA	0	0.015	0.006	34.881	0.136	0.136	0.000	0.000	0.000	0.000
196	B	195	ARG	1	0.801	0.893	34.840	8.577	8.577	0.000	0.000	0.000	0.000
197	B	196	LYS	1	0.832	0.919	37.119	8.118	8.118	0.000	0.000	0.000	0.000
198	B	197	THR	0	0.013	-0.006	39.281	-0.162	-0.162	0.000	0.000	0.000	0.000
199	B	198	ALA	-1	-0.916	-0.956	39.592	-7.590	-7.590	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:GLY)