FMO DATABASE

FMODB ID: RLL28

Calculation Name: 2QTQ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: nitrate ion | 1,2-ethanediol

Ligand 3-letter code: NO3 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QTQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q2G9F6

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2218924.109648
FMO2-HF: Nuclear repulsion	2140116.998016
FMO2-HF: Total energy	-78807.111632
FMO2-MP2: Total energy	-79036.946986

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:15:GLY)

Summations of interaction energy for fragment #1(A:15: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.
-39.168	-37.472	13.314	-8.808	-6.204	-0.1

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.897

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	17	ARG	1	1.007	1.008	3.843	45.378	46.281	-0.005	-0.349	-0.550	0.000
4	A	18	ASP	-1	-0.797	-0.900	1.818	-110.430	-109.862	13.320	-8.405	-5.483	-0.100
5	A	19	LEU	0	0.027	0.025	4.287	9.374	9.599	-0.001	-0.054	-0.171	0.000
6	A	20	LEU	0	-0.013	0.007	6.274	7.316	7.316	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.012	0.006	7.437	3.897	3.897	0.000	0.000	0.000	0.000
8	A	22	GLN	0	0.021	0.015	8.104	2.246	2.246	0.000	0.000	0.000	0.000
9	A	23	THR	0	-0.038	-0.028	9.882	3.315	3.315	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.002	-0.016	11.854	2.268	2.268	0.000	0.000	0.000	0.000
11	A	25	SER	0	-0.027	-0.014	12.677	1.662	1.662	0.000	0.000	0.000	0.000
12	A	26	ASN	0	0.026	0.014	13.889	0.976	0.976	0.000	0.000	0.000	0.000
13	A	27	ILE	0	0.046	0.019	15.813	1.190	1.190	0.000	0.000	0.000	0.000
14	A	28	MET	0	-0.068	-0.028	17.441	0.759	0.759	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.798	0.900	18.166	16.976	16.976	0.000	0.000	0.000	0.000
16	A	30	GLU	-1	-0.959	-0.978	18.395	-16.229	-16.229	0.000	0.000	0.000	0.000
17	A	31	GLY	0	-0.002	-0.014	21.677	0.774	0.774	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.847	-0.901	23.517	-11.724	-11.724	0.000	0.000	0.000	0.000
19	A	33	VAL	0	0.000	-0.003	23.187	0.432	0.432	0.000	0.000	0.000	0.000
20	A	34	VAL	0	0.055	0.011	20.756	-0.693	-0.693	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.832	-0.867	20.624	-14.019	-14.019	0.000	0.000	0.000	0.000
22	A	36	ILE	0	0.049	0.042	15.887	0.348	0.348	0.000	0.000	0.000	0.000
23	A	37	SER	0	0.021	0.010	20.481	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.003	-0.008	16.164	-0.900	-0.900	0.000	0.000	0.000	0.000
25	A	39	SER	0	0.004	-0.006	17.123	-1.023	-1.023	0.000	0.000	0.000	0.000
26	A	40	GLU	-1	-0.796	-0.880	18.217	-16.011	-16.011	0.000	0.000	0.000	0.000
27	A	41	LEU	0	0.006	0.005	11.968	-0.708	-0.708	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.079	-0.048	13.315	-1.303	-1.303	0.000	0.000	0.000	0.000
29	A	43	LEU	0	-0.006	-0.013	14.101	-0.843	-0.843	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.879	0.914	14.918	16.598	16.598	0.000	0.000	0.000	0.000
31	A	45	SER	0	-0.029	-0.019	9.535	-1.187	-1.187	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.017	0.020	10.183	-1.808	-1.808	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.044	-0.007	6.447	-0.860	-0.860	0.000	0.000	0.000	0.000
34	A	48	ASN	0	0.066	0.045	10.919	1.579	1.579	0.000	0.000	0.000	0.000
35	A	49	SER	0	0.074	0.026	12.736	-1.529	-1.529	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.019	0.007	14.778	-0.242	-0.242	0.000	0.000	0.000	0.000
37	A	51	LEU	0	0.017	-0.003	7.737	-0.439	-0.439	0.000	0.000	0.000	0.000
38	A	52	VAL	0	-0.001	0.003	10.774	-1.589	-1.589	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.905	0.953	12.530	17.542	17.542	0.000	0.000	0.000	0.000
40	A	54	TYR	0	0.005	0.010	9.605	1.260	1.260	0.000	0.000	0.000	0.000
41	A	55	TYR	0	-0.007	-0.014	5.922	-2.985	-2.985	0.000	0.000	0.000	0.000
42	A	56	PHE	0	-0.003	-0.003	8.367	-0.292	-0.292	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.057	0.059	13.152	1.578	1.578	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.090	-0.070	16.467	0.432	0.432	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.930	0.937	16.958	13.337	13.337	0.000	0.000	0.000	0.000
46	A	60	ALA	0	0.046	0.030	18.200	-0.442	-0.442	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.045	0.025	16.236	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.027	-0.013	12.225	-1.054	-1.054	0.000	0.000	0.000	0.000
49	A	63	LEU	0	0.003	-0.002	14.321	-0.850	-0.850	0.000	0.000	0.000	0.000
50	A	64	LYS	1	0.881	0.939	16.644	16.169	16.169	0.000	0.000	0.000	0.000
51	A	65	ALA	0	-0.037	-0.024	11.129	-0.335	-0.335	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.037	-0.012	12.090	-1.739	-1.739	0.000	0.000	0.000	0.000
53	A	67	LEU	0	0.005	0.003	13.431	0.164	0.164	0.000	0.000	0.000	0.000
54	A	68	ASP	-1	-0.865	-0.896	13.750	-20.212	-20.212	0.000	0.000	0.000	0.000
55	A	69	ARG	1	0.835	0.887	8.946	28.089	28.089	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.755	-0.844	12.410	-22.038	-22.038	0.000	0.000	0.000	0.000
57	A	71	MET	0	-0.010	0.000	15.124	1.306	1.306	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.863	-0.915	11.347	-25.480	-25.480	0.000	0.000	0.000	0.000
59	A	73	ASN	0	-0.038	-0.033	14.738	1.368	1.368	0.000	0.000	0.000	0.000
60	A	74	ILE	0	0.032	0.040	17.665	0.830	0.830	0.000	0.000	0.000	0.000
61	A	75	VAL	0	0.022	0.015	19.613	0.791	0.791	0.000	0.000	0.000	0.000
62	A	76	LYS	1	0.904	0.945	13.641	22.393	22.393	0.000	0.000	0.000	0.000
63	A	77	SER	0	-0.052	-0.027	20.468	0.725	0.725	0.000	0.000	0.000	0.000
64	A	78	VAL	0	-0.017	-0.012	23.240	0.707	0.707	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.875	-0.940	22.447	-13.293	-13.293	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.007	-0.010	25.006	0.501	0.501	0.000	0.000	0.000	0.000
67	A	81	LEU	0	-0.038	-0.003	26.794	0.444	0.444	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.025	-0.026	29.179	0.513	0.513	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.001	0.016	28.901	0.356	0.356	0.000	0.000	0.000	0.000
70	A	84	LYS	1	0.892	0.927	30.928	8.868	8.868	0.000	0.000	0.000	0.000
71	A	85	ASP	-1	-0.757	-0.864	30.916	-10.112	-10.112	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.901	-0.944	33.594	-8.320	-8.320	0.000	0.000	0.000	0.000
73	A	87	MET	0	-0.042	-0.002	32.106	0.013	0.013	0.000	0.000	0.000	0.000
74	A	88	SER	0	0.043	0.018	35.874	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	89	PRO	0	0.023	-0.006	36.087	-0.268	-0.268	0.000	0.000	0.000	0.000
76	A	90	GLU	-1	-0.855	-0.929	35.578	-8.385	-8.385	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.032	0.016	34.571	-0.260	-0.260	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.768	0.884	31.321	9.665	9.665	0.000	0.000	0.000	0.000
79	A	93	LEU	0	-0.004	0.004	30.579	-0.471	-0.471	0.000	0.000	0.000	0.000
80	A	94	ARG	1	0.894	0.913	30.693	9.187	9.187	0.000	0.000	0.000	0.000
81	A	95	ARG	1	0.814	0.921	26.948	10.709	10.709	0.000	0.000	0.000	0.000
82	A	96	HIS	0	0.023	0.018	25.646	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	97	ILE	0	0.023	0.006	26.054	-0.479	-0.479	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.021	-0.010	27.091	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	99	LYS	1	0.919	0.976	18.067	16.085	16.085	0.000	0.000	0.000	0.000
86	A	100	CYS	0	-0.065	-0.013	22.091	-0.880	-0.880	0.000	0.000	0.000	0.000
87	A	101	ILE	0	-0.014	-0.012	23.216	-0.402	-0.402	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.831	-0.912	21.702	-13.269	-13.269	0.000	0.000	0.000	0.000
89	A	103	THR	0	-0.050	-0.050	17.683	-0.849	-0.849	0.000	0.000	0.000	0.000
90	A	104	TYR	0	0.009	-0.009	19.545	-0.462	-0.462	0.000	0.000	0.000	0.000
91	A	105	TYR	0	-0.006	-0.010	22.275	0.212	0.212	0.000	0.000	0.000	0.000
92	A	106	ASP	-1	-0.928	-0.944	17.141	-16.953	-16.953	0.000	0.000	0.000	0.000
93	A	107	TYR	0	-0.033	-0.029	13.121	-0.533	-0.533	0.000	0.000	0.000	0.000
94	A	108	PRO	0	0.034	0.024	19.044	0.527	0.527	0.000	0.000	0.000	0.000
95	A	109	TYR	0	-0.044	-0.044	15.459	0.650	0.650	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.001	0.006	18.137	0.203	0.203	0.000	0.000	0.000	0.000
97	A	111	ASN	0	0.004	-0.016	21.067	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	112	ARG	1	0.917	0.949	24.523	11.513	11.513	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.054	-0.014	17.330	0.239	0.239	0.000	0.000	0.000	0.000
100	A	114	LEU	0	0.013	0.008	22.023	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	115	MET	0	-0.015	-0.017	23.384	0.478	0.478	0.000	0.000	0.000	0.000
102	A	116	ARG	1	0.788	0.877	23.427	13.151	13.151	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.005	-0.013	19.517	0.152	0.152	0.000	0.000	0.000	0.000
104	A	118	VAL	0	0.009	0.008	24.106	0.174	0.174	0.000	0.000	0.000	0.000
105	A	119	ARG	1	0.906	0.970	27.169	10.349	10.349	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.921	-0.969	26.231	-11.384	-11.384	0.000	0.000	0.000	0.000
107	A	121	SER	0	-0.097	-0.047	26.054	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	122	ASP	-1	-0.836	-0.912	27.258	-11.430	-11.430	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.910	-0.976	28.671	-9.729	-9.729	0.000	0.000	0.000	0.000
110	A	124	ALA	0	-0.006	0.004	26.855	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	125	GLU	-1	-0.759	-0.858	21.206	-15.629	-15.629	0.000	0.000	0.000	0.000
112	A	126	ALA	0	0.016	0.017	25.028	-0.316	-0.316	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.863	0.911	27.624	10.676	10.676	0.000	0.000	0.000	0.000
114	A	128	ARG	1	0.783	0.868	18.653	15.948	15.948	0.000	0.000	0.000	0.000
115	A	129	ILE	0	0.023	0.006	22.642	-0.326	-0.326	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.017	0.002	24.363	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	131	ASP	-1	-0.856	-0.927	26.049	-11.092	-11.092	0.000	0.000	0.000	0.000
118	A	132	GLN	0	-0.047	-0.019	19.494	-0.381	-0.381	0.000	0.000	0.000	0.000
119	A	133	TYR	0	-0.052	-0.068	17.543	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.011	0.012	23.376	0.255	0.255	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.003	-0.016	27.141	0.343	0.343	0.000	0.000	0.000	0.000
122	A	136	PRO	0	-0.033	-0.010	24.523	0.437	0.437	0.000	0.000	0.000	0.000
123	A	137	LEU	0	0.049	0.032	24.219	0.276	0.276	0.000	0.000	0.000	0.000
124	A	138	HIS	0	0.033	0.021	28.194	0.264	0.264	0.000	0.000	0.000	0.000
125	A	139	ARG	1	0.919	0.957	29.529	10.828	10.828	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.015	0.019	29.748	0.337	0.337	0.000	0.000	0.000	0.000
127	A	141	TYR	0	0.013	-0.027	28.411	0.303	0.303	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.014	-0.015	33.696	0.407	0.407	0.000	0.000	0.000	0.000
129	A	143	ARG	1	0.815	0.897	34.259	9.226	9.226	0.000	0.000	0.000	0.000
130	A	144	PHE	0	-0.006	-0.007	34.272	0.237	0.237	0.000	0.000	0.000	0.000
131	A	145	ILE	0	0.024	0.016	35.925	0.156	0.156	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.024	0.018	38.592	0.222	0.222	0.000	0.000	0.000	0.000
133	A	147	GLU	-1	-0.907	-0.947	37.930	-8.328	-8.328	0.000	0.000	0.000	0.000
134	A	148	GLY	0	0.035	0.009	39.942	0.183	0.183	0.000	0.000	0.000	0.000
135	A	149	VAL	0	-0.021	-0.002	41.207	0.146	0.146	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.906	0.948	43.983	7.303	7.303	0.000	0.000	0.000	0.000
137	A	151	ALA	0	-0.056	-0.022	43.333	0.153	0.153	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.000	0.008	45.411	0.063	0.063	0.000	0.000	0.000	0.000
139	A	153	VAL	0	0.001	0.006	41.194	0.031	0.031	0.000	0.000	0.000	0.000
140	A	154	PHE	0	-0.041	-0.016	37.131	-0.189	-0.189	0.000	0.000	0.000	0.000
141	A	155	ARG	1	0.938	0.965	42.332	7.605	7.605	0.000	0.000	0.000	0.000
142	A	156	PRO	0	-0.027	-0.015	43.030	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	157	ILE	0	0.007	0.006	38.141	0.049	0.049	0.000	0.000	0.000	0.000
144	A	158	ASN	0	0.019	0.000	39.354	-0.229	-0.229	0.000	0.000	0.000	0.000
145	A	159	PRO	0	0.043	0.011	36.192	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	160	GLN	0	0.030	0.028	34.950	-0.297	-0.297	0.000	0.000	0.000	0.000
147	A	161	LEU	0	0.014	0.002	34.865	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	162	PHE	0	0.027	0.036	32.443	-0.166	-0.166	0.000	0.000	0.000	0.000
149	A	163	TYR	0	0.057	0.016	27.242	-0.346	-0.346	0.000	0.000	0.000	0.000
150	A	164	PHE	0	-0.008	0.000	30.466	-0.339	-0.339	0.000	0.000	0.000	0.000
151	A	165	THR	0	-0.032	-0.012	31.690	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.012	0.011	27.623	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	167	THR	0	-0.017	-0.024	26.284	-0.244	-0.244	0.000	0.000	0.000	0.000
154	A	168	GLY	0	0.015	0.008	26.710	-0.375	-0.375	0.000	0.000	0.000	0.000
155	A	169	ALA	0	-0.016	-0.011	26.954	0.171	0.171	0.000	0.000	0.000	0.000
156	A	170	ALA	0	-0.017	0.013	23.725	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.765	-0.874	25.347	-11.565	-11.565	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.832	0.938	28.176	10.446	10.446	0.000	0.000	0.000	0.000
159	A	173	PHE	0	0.027	0.005	25.264	0.151	0.151	0.000	0.000	0.000	0.000
160	A	174	PHE	0	-0.045	-0.019	24.692	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	175	SER	0	-0.030	-0.040	27.003	0.187	0.187	0.000	0.000	0.000	0.000
162	A	176	ALA	0	0.012	0.015	30.099	0.247	0.247	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.925	0.965	23.370	13.554	13.554	0.000	0.000	0.000	0.000
164	A	178	LEU	0	-0.011	0.004	28.533	0.045	0.045	0.000	0.000	0.000	0.000
165	A	179	VAL	0	0.013	-0.006	30.239	0.191	0.191	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.022	-0.008	31.467	0.198	0.198	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.810	0.914	25.752	12.213	12.213	0.000	0.000	0.000	0.000
168	A	182	HIS	0	-0.042	-0.028	30.152	0.341	0.341	0.000	0.000	0.000	0.000
169	A	183	CYS	0	-0.081	-0.040	34.415	0.223	0.223	0.000	0.000	0.000	0.000
170	A	184	PHE	0	0.011	0.014	35.559	0.250	0.250	0.000	0.000	0.000	0.000
171	A	185	ASP	-1	-0.858	-0.905	36.477	-8.202	-8.202	0.000	0.000	0.000	0.000
172	A	186	GLN	0	-0.094	-0.067	31.698	-0.548	-0.548	0.000	0.000	0.000	0.000
173	A	187	ASP	-1	-0.834	-0.914	34.042	-8.840	-8.840	0.000	0.000	0.000	0.000
174	A	188	THR	0	0.036	-0.003	32.982	-0.155	-0.155	0.000	0.000	0.000	0.000
175	A	189	LEU	0	-0.016	0.006	33.968	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	190	THR	0	0.010	-0.013	32.583	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	191	GLU	-1	-0.990	-0.987	27.851	-11.525	-11.525	0.000	0.000	0.000	0.000
178	A	192	GLN	0	0.004	-0.015	30.573	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	193	LEU	0	-0.019	0.016	32.696	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	194	ARG	1	0.917	0.955	26.633	11.604	11.604	0.000	0.000	0.000	0.000
181	A	195	ASP	-1	-0.851	-0.900	26.703	-12.267	-12.267	0.000	0.000	0.000	0.000
182	A	196	SER	0	-0.013	-0.025	29.169	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	197	TYR	0	0.002	-0.001	30.666	0.059	0.059	0.000	0.000	0.000	0.000
184	A	198	ARG	1	0.847	0.915	25.052	12.187	12.187	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.800	-0.903	29.251	-10.107	-10.107	0.000	0.000	0.000	0.000
186	A	200	HIS	0	0.021	0.028	31.807	0.001	0.001	0.000	0.000	0.000	0.000
187	A	201	THR	0	-0.025	-0.025	30.242	0.221	0.221	0.000	0.000	0.000	0.000
188	A	202	VAL	0	-0.023	-0.011	29.528	0.056	0.056	0.000	0.000	0.000	0.000
189	A	203	ASP	-1	-0.808	-0.892	32.223	-8.836	-8.836	0.000	0.000	0.000	0.000
190	A	204	PHE	0	-0.048	-0.020	35.716	0.263	0.263	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.038	-0.019	31.191	0.135	0.135	0.000	0.000	0.000	0.000
192	A	206	MET	0	-0.052	-0.021	34.342	0.054	0.054	0.000	0.000	0.000	0.000
193	A	207	ALA	0	0.035	0.011	36.837	0.195	0.195	0.000	0.000	0.000	0.000
194	A	208	GLY	0	-0.002	0.018	38.795	0.206	0.206	0.000	0.000	0.000	0.000
195	A	209	ILE	0	-0.065	-0.040	36.772	0.152	0.152	0.000	0.000	0.000	0.000
196	A	210	LEU	0	-0.016	-0.008	39.119	0.099	0.099	0.000	0.000	0.000	0.000
197	A	211	ALA	-1	-0.948	-0.957	41.868	-6.883	-6.883	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)