FMO DATABASE

FMODB ID: GR6R1

Calculation Name: 3DPJ-F-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid | 1,2-ethanediol

Ligand 3-letter code: MES | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DPJ

Chain ID: F

ChEMBL ID:

UniProt ID: Q5LS67

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1956486.559135
FMO2-HF: Nuclear repulsion	1882060.83513
FMO2-HF: Total energy	-74425.724005
FMO2-MP2: Total energy	-74640.012729

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-24.703	-17.638	11.841	-7.634	-11.272	-0.059

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.901

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	5	GLN	0	0.112	0.053	3.857	-0.498	1.307	-0.020	-0.859	-0.926	0.000
4	A	6	THR	0	-0.049	-0.009	2.684	1.943	2.830	0.648	-0.551	-0.984	-0.006
5	A	7	ARG	1	0.837	0.916	5.230	31.689	31.781	-0.001	-0.004	-0.087	0.000
39	A	41	ASN	0	0.003	-0.006	4.060	-7.724	-7.235	0.000	-0.052	-0.436	0.000
42	A	44	TYR	0	-0.044	-0.003	2.619	-10.094	-6.815	5.641	-2.546	-6.375	-0.023
43	A	45	HIS	0	-0.044	-0.018	2.317	-17.485	-16.972	5.573	-3.622	-2.464	-0.030
6	A	8	ASP	-1	-0.843	-0.928	6.715	-26.925	-26.925	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.056	-0.029	6.891	5.217	5.217	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.007	0.003	7.335	2.206	2.206	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.004	0.003	10.107	2.392	2.392	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.009	-0.001	12.584	1.845	1.845	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.007	0.004	13.185	1.449	1.449	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.010	-0.004	14.253	1.231	1.231	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.843	-0.896	16.032	-14.042	-14.042	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.819	-0.892	18.349	-12.694	-12.694	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.016	-0.007	16.689	0.794	0.794	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.023	-0.013	17.480	0.574	0.574	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.099	-0.045	21.723	0.504	0.504	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.801	0.869	23.577	13.148	13.148	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.073	-0.053	21.615	0.513	0.513	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.060	0.057	25.053	0.370	0.370	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.028	-0.024	19.776	-0.564	-0.564	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.028	-0.016	22.437	-0.496	-0.496	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.010	-0.017	24.391	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.000	0.021	18.686	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.055	-0.054	19.567	-0.390	-0.390	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.023	-0.012	14.593	-0.663	-0.663	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.007	0.029	14.902	-1.226	-1.226	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.729	-0.825	16.659	-14.991	-14.991	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.004	-0.003	12.157	-0.538	-0.538	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.064	-0.053	11.649	-1.075	-1.075	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.002	-0.003	12.660	-1.079	-1.079	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.034	-0.006	14.901	0.040	0.040	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.028	-0.021	9.278	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.021	0.037	11.054	-0.884	-0.884	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.076	-0.039	6.676	-2.817	-2.817	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.034	0.011	9.240	1.639	1.639	0.000	0.000	0.000	0.000
37	A	39	ARG	1	1.033	1.001	10.040	16.832	16.832	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.003	0.002	8.851	-0.390	-0.390	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.046	0.030	5.753	-5.242	-5.242	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.008	-0.026	7.994	-0.924	-0.924	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.030	0.019	6.605	1.891	1.891	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.928	0.961	10.392	22.579	22.579	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.013	0.006	13.278	0.946	0.946	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.863	0.913	15.584	13.077	13.077	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.801	-0.893	17.762	-14.189	-14.189	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.851	-0.925	12.071	-23.365	-23.365	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.008	0.004	12.500	-0.518	-0.518	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.014	0.020	14.814	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.031	0.018	17.457	0.316	0.316	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.847	-0.925	12.626	-22.462	-22.462	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.008	0.004	15.834	0.211	0.211	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.004	-0.002	17.614	0.553	0.553	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.879	0.945	14.921	19.490	19.490	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.004	0.014	15.638	0.397	0.397	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.842	0.889	18.541	14.223	14.223	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.002	0.010	22.051	0.603	0.603	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.024	0.015	20.361	0.501	0.501	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.892	0.937	18.914	15.893	15.893	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.001	-0.001	23.308	0.479	0.479	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.019	0.002	25.948	0.428	0.428	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.053	-0.017	23.906	0.072	0.072	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.012	0.002	26.417	0.430	0.430	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.016	0.004	28.570	0.367	0.367	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.013	0.002	29.000	0.390	0.390	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.852	-0.933	27.721	-11.050	-11.050	0.000	0.000	0.000	0.000
69	A	71	TRP	0	-0.007	-0.005	31.159	0.337	0.337	0.000	0.000	0.000	0.000
70	A	72	GLN	0	0.009	0.020	34.003	0.237	0.237	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.004	0.003	34.241	0.247	0.247	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.063	-0.045	33.944	0.246	0.246	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.002	0.009	36.606	0.234	0.234	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.855	-0.937	39.363	-7.446	-7.446	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.000	0.005	41.931	0.093	0.093	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.039	0.015	42.560	-0.188	-0.188	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.895	0.909	42.655	6.423	6.423	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.019	0.024	41.743	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.809	0.934	38.318	7.845	7.845	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.006	0.001	38.353	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.012	0.007	40.119	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.023	-0.013	35.927	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.038	-0.017	34.678	-0.249	-0.249	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.007	0.001	36.868	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.816	-0.912	38.870	-7.766	-7.766	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.021	-0.004	30.968	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.041	-0.016	34.510	-0.155	-0.155	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.023	0.010	36.667	0.004	0.004	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.037	-0.008	32.003	-0.162	-0.162	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.026	-0.024	30.018	-0.338	-0.338	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.857	0.934	32.901	8.231	8.231	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.040	0.030	33.404	0.037	0.037	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.910	0.958	25.260	11.889	11.889	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.013	0.003	31.304	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	-0.010	33.643	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.945	0.991	31.133	9.954	9.954	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.039	-0.034	27.981	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.095	0.074	30.502	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	101	CYS	0	-0.035	0.023	31.347	-0.296	-0.296	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.011	0.020	26.280	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.015	-0.001	27.060	-0.364	-0.364	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.095	0.041	29.097	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.028	-0.006	28.773	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.018	0.012	23.752	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.018	-0.013	27.538	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.043	-0.044	30.073	0.205	0.205	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.796	-0.879	26.571	-11.454	-11.454	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.020	-0.029	24.703	0.051	0.051	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.022	-0.006	28.816	0.139	0.139	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.908	0.959	32.489	8.676	8.676	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.067	-0.046	26.929	0.119	0.119	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.935	-0.941	30.897	-9.255	-9.255	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.012	-0.009	23.320	0.041	0.041	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.039	0.009	25.874	0.050	0.050	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.019	-0.012	23.430	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.057	0.021	25.413	-0.346	-0.346	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.010	-0.002	28.655	0.186	0.186	0.000	0.000	0.000	0.000
118	A	120	GLN	0	-0.045	-0.027	20.376	0.072	0.072	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.019	0.006	25.790	-0.083	-0.083	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.046	0.014	26.708	0.217	0.217	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.034	0.031	28.081	0.324	0.324	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.022	-0.016	24.684	0.056	0.056	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.025	0.008	28.695	0.170	0.170	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.072	-0.039	31.469	0.363	0.363	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.003	0.003	27.248	0.195	0.195	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.012	-0.002	29.763	0.191	0.191	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.853	0.910	33.661	8.919	8.919	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.802	-0.889	34.668	-8.598	-8.598	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.016	0.001	34.055	0.225	0.225	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.023	0.002	36.157	0.212	0.212	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.016	-0.001	38.995	0.397	0.397	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.858	0.917	37.283	8.594	8.594	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.036	-0.028	37.759	0.380	0.380	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.041	0.005	41.742	0.179	0.179	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.029	-0.010	43.891	0.202	0.202	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.867	-0.936	41.394	-7.757	-7.757	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.034	-0.025	45.426	0.105	0.105	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.030	0.024	47.240	0.137	0.137	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.041	-0.019	48.784	0.174	0.174	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.019	-0.006	46.883	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.046	-0.021	47.788	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.861	-0.945	48.714	-6.545	-6.545	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.005	0.010	43.994	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.008	0.002	43.151	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.020	0.015	43.412	-0.161	-0.161	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.014	0.001	45.281	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.001	0.008	40.044	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	150	MET	0	-0.020	-0.022	39.172	-0.243	-0.243	0.000	0.000	0.000	0.000
149	A	151	HIS	0	-0.035	-0.003	41.665	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.034	0.019	41.074	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.002	0.005	35.018	-0.139	-0.139	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.019	0.015	38.636	-0.150	-0.150	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.805	0.881	40.746	6.842	6.842	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.002	-0.022	37.325	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	157	GLN	0	0.006	-0.039	34.348	-0.298	-0.298	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.024	0.032	38.003	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.032	0.013	40.369	0.036	0.036	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.024	-0.024	35.549	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.039	-0.028	37.497	-0.132	-0.132	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.012	0.007	38.573	0.009	0.009	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.013	0.010	38.783	0.043	0.043	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.036	-0.016	32.421	0.019	0.019	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.050	-0.023	37.373	0.031	0.031	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.052	-0.034	39.873	0.119	0.119	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.049	-0.007	36.448	0.006	0.006	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.850	-0.916	39.994	-6.993	-6.993	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.851	-0.949	38.582	-8.175	-8.175	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.019	-0.003	41.265	0.019	0.019	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.009	-0.002	43.041	0.061	0.061	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.018	0.006	37.454	0.007	0.007	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.955	0.969	41.318	7.478	7.478	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.027	0.002	44.245	0.151	0.151	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.858	-0.929	43.477	-6.866	-6.866	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.007	0.004	40.904	0.027	0.027	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.005	-0.004	43.994	0.065	0.065	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.831	-0.887	47.571	-6.294	-6.294	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.037	-0.010	40.475	0.007	0.007	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.028	-0.026	43.194	0.144	0.144	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.873	0.932	47.379	6.297	6.297	0.000	0.000	0.000	0.000
180	A	182	TRP	0	0.020	0.008	45.676	0.024	0.024	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.005	0.009	44.800	0.042	0.042	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.836	-0.907	48.694	-6.319	-6.319	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.118	-0.056	51.847	0.066	0.066	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.047	-0.026	48.677	0.050	0.050	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.044	-0.025	46.799	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.016	0.003	51.239	0.118	0.118	0.000	0.000	0.000	0.000
187	A	189	MET	0	-0.050	-0.025	52.435	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	190	THR	-1	-0.944	-0.960	49.871	-6.171	-6.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)