FMO DATABASE

FMODB ID: 4QZ4N

Calculation Name: 1VHU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

Ligand 3-letter code: MES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VHU

Chain ID: A

ChEMBL ID:

UniProt ID: O28751

Base Structure: X-ray

Registration Date: 2025-10-03

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2114704.976994
FMO2-HF: Nuclear repulsion	2040877.010922
FMO2-HF: Total energy	-73827.966072
FMO2-MP2: Total energy	-74042.067502

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:8:MET)

Summations of interaction energy for fragment #1(A:8:MET)

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.
-73.307	-64.719	12.278	-6.583	-14.284	-0.065

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.904

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	10	VAL	0	-0.009	-0.007	3.739	2.170	4.278	-0.012	-0.809	-1.287	-0.002
17	A	24	ALA	0	-0.010	-0.015	3.246	-2.337	-2.004	0.675	-0.285	-0.724	-0.001
18	A	25	GLN	0	0.039	0.027	3.515	8.713	9.556	0.021	-0.323	-0.541	0.000
19	A	26	GLY	0	-0.018	-0.033	2.287	-23.528	-21.267	5.749	-4.239	-3.771	-0.037
20	A	27	ASP	-1	-0.816	-0.884	3.241	-28.023	-28.382	0.112	1.003	-0.757	-0.002
21	A	28	ILE	0	0.035	0.016	2.487	-7.550	-6.779	2.060	-1.117	-1.714	-0.015
22	A	29	THR	0	-0.032	-0.032	4.146	1.282	1.340	-0.001	0.003	-0.059	0.000
23	A	30	GLN	0	-0.073	-0.045	2.931	-2.386	-1.851	0.096	-0.105	-0.525	0.000
24	A	31	TYR	0	0.013	-0.004	2.326	-8.963	-7.259	3.170	-1.298	-3.575	-0.006
25	A	32	PRO	0	-0.003	0.008	3.027	4.810	4.379	0.111	0.764	-0.445	-0.001
173	A	181	VAL	0	-0.014	-0.018	2.689	-3.085	-2.320	0.297	-0.177	-0.886	-0.001
4	A	11	LEU	0	-0.002	-0.003	5.564	1.053	1.053	0.000	0.000	0.000	0.000
5	A	12	PHE	0	0.061	0.022	8.944	2.174	2.174	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.863	-0.928	9.986	-23.826	-23.826	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.021	0.026	12.166	0.966	0.966	0.000	0.000	0.000	0.000
8	A	15	LYS	1	0.838	0.924	15.503	13.395	13.395	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.006	0.006	17.746	0.537	0.537	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.020	0.014	19.962	0.089	0.089	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.891	-0.958	21.741	-11.910	-11.910	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.014	0.004	15.785	-0.440	-0.440	0.000	0.000	0.000	0.000
13	A	20	THR	0	-0.039	-0.020	12.677	0.599	0.599	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.006	0.001	12.558	-0.760	-0.760	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.854	0.902	7.783	24.659	24.659	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.009	0.022	8.673	0.455	0.455	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.007	-0.001	6.327	1.497	1.497	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.954	0.983	8.759	17.627	17.627	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.002	0.006	11.429	0.970	0.970	0.000	0.000	0.000	0.000
29	A	36	ILE	0	0.002	0.007	7.269	-1.227	-1.227	0.000	0.000	0.000	0.000
30	A	37	VAL	0	0.009	0.008	10.079	1.419	1.419	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.041	-0.043	10.911	-1.726	-1.726	0.000	0.000	0.000	0.000
32	A	39	ALA	0	-0.005	0.002	13.305	0.900	0.900	0.000	0.000	0.000	0.000
33	A	40	ALA	0	0.007	0.014	15.120	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	41	ASN	0	-0.001	-0.010	18.151	0.688	0.688	0.000	0.000	0.000	0.000
35	A	42	LYS	1	0.920	0.944	21.797	9.841	9.841	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.852	0.917	24.512	9.646	9.646	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.018	-0.009	19.840	0.030	0.030	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.831	-0.888	21.651	-11.153	-11.153	0.000	0.000	0.000	0.000
39	A	46	HIS	0	0.004	-0.007	17.472	-0.497	-0.497	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.024	-0.010	18.892	-0.460	-0.460	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.004	-0.007	18.394	0.181	0.181	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.013	-0.005	15.153	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.038	0.004	9.638	-0.375	-0.375	0.000	0.000	0.000	0.000
44	A	51	ALA	0	0.052	0.046	12.048	-0.545	-0.545	0.000	0.000	0.000	0.000
45	A	52	TYR	0	0.003	0.007	14.675	-0.339	-0.339	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.040	-0.019	10.456	0.007	0.007	0.000	0.000	0.000	0.000
47	A	54	ILE	0	0.038	0.016	9.622	-0.402	-0.402	0.000	0.000	0.000	0.000
48	A	55	ALA	0	0.002	0.010	11.792	0.333	0.333	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.909	0.955	14.865	18.431	18.431	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.030	-0.008	11.029	0.306	0.306	0.000	0.000	0.000	0.000
51	A	58	CYS	0	-0.010	0.018	12.983	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	59	ALA	0	0.010	0.002	14.947	0.604	0.604	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.016	0.022	17.159	0.707	0.707	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.879	-0.951	18.590	-12.796	-12.796	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.017	-0.006	18.037	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.027	0.024	19.386	0.171	0.171	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.028	0.012	21.847	0.265	0.265	0.000	0.000	0.000	0.000
58	A	65	TYR	0	0.024	-0.018	15.893	0.029	0.029	0.000	0.000	0.000	0.000
59	A	66	THR	0	-0.040	-0.011	20.082	0.019	0.019	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.977	-0.977	21.985	-10.065	-10.065	0.000	0.000	0.000	0.000
61	A	68	ILE	0	0.002	-0.001	21.015	0.331	0.331	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.020	-0.002	19.927	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.883	0.921	22.174	10.889	10.889	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.769	0.877	25.717	10.296	10.296	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.039	0.017	23.170	0.284	0.284	0.000	0.000	0.000	0.000
66	A	73	MET	0	-0.020	0.015	24.470	0.111	0.111	0.000	0.000	0.000	0.000
67	A	74	ARG	1	0.941	0.978	25.903	9.356	9.356	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.913	-0.940	27.979	-9.509	-9.509	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.020	-0.006	23.072	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.028	0.009	24.303	0.070	0.070	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.001	0.014	29.405	0.219	0.219	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.757	0.864	30.121	9.447	9.447	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.834	-0.915	29.127	-9.300	-9.300	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.052	-0.050	27.150	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.043	0.034	21.548	0.115	0.115	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.874	-0.955	26.189	-9.444	-9.444	0.000	0.000	0.000	0.000
77	A	84	HIS	0	-0.119	-0.091	23.480	0.106	0.106	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.050	0.024	22.479	0.286	0.286	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.846	-0.879	23.472	-9.711	-9.711	0.000	0.000	0.000	0.000
80	A	87	VAL	0	-0.028	-0.026	18.584	-0.405	-0.405	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.023	0.005	20.721	0.272	0.272	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.005	-0.005	18.379	-0.723	-0.723	0.000	0.000	0.000	0.000
83	A	90	THR	0	0.009	0.007	17.419	0.712	0.712	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.022	0.019	17.579	-0.604	-0.604	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.029	0.031	13.104	0.080	0.080	0.000	0.000	0.000	0.000
86	A	93	MET	0	-0.028	-0.014	14.829	-0.525	-0.525	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.086	-0.048	15.444	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.017	0.000	9.496	-1.292	-1.292	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.874	-0.933	11.684	-15.543	-15.543	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.917	-0.944	12.165	-22.930	-22.930	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.820	0.888	7.821	26.598	26.598	0.000	0.000	0.000	0.000
92	A	99	GLY	0	-0.025	-0.004	9.658	-1.189	-1.189	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.032	-0.001	6.576	0.881	0.881	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.892	0.943	10.937	14.906	14.906	0.000	0.000	0.000	0.000
95	A	102	TYR	0	-0.004	-0.018	13.851	0.973	0.973	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.004	0.007	12.491	-1.264	-1.264	0.000	0.000	0.000	0.000
97	A	104	PHE	0	0.005	-0.006	13.977	0.967	0.967	0.000	0.000	0.000	0.000
98	A	105	HIS	0	0.011	-0.004	15.250	-0.867	-0.867	0.000	0.000	0.000	0.000
99	A	106	THR	0	0.005	-0.003	16.007	0.939	0.939	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.005	0.006	18.198	-0.319	-0.319	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.074	0.044	19.607	0.370	0.370	0.000	0.000	0.000	0.000
102	A	109	PRO	0	-0.059	-0.028	20.781	0.321	0.321	0.000	0.000	0.000	0.000
103	A	110	ILE	0	0.000	0.005	22.448	-0.502	-0.502	0.000	0.000	0.000	0.000
104	A	111	CYS	0	-0.055	-0.016	20.189	0.975	0.975	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.028	-0.017	24.925	0.318	0.318	0.000	0.000	0.000	0.000
106	A	113	GLY	0	-0.008	0.000	25.133	0.288	0.288	0.000	0.000	0.000	0.000
107	A	114	MET	0	-0.051	-0.013	26.454	0.307	0.307	0.000	0.000	0.000	0.000
108	A	115	TRP	0	0.019	-0.016	22.738	-0.560	-0.560	0.000	0.000	0.000	0.000
109	A	116	SER	0	-0.022	-0.037	28.023	0.247	0.247	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.813	-0.912	28.329	-10.200	-10.200	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.869	-0.913	29.054	-9.033	-9.033	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.093	-0.043	25.870	-0.210	-0.210	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.845	0.908	23.733	11.129	11.129	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.756	-0.867	24.386	-10.490	-10.490	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.882	0.945	25.186	9.551	9.551	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.002	-0.008	18.207	-0.242	-0.242	0.000	0.000	0.000	0.000
117	A	124	TYR	0	0.013	0.025	20.479	-0.614	-0.614	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.877	0.916	21.667	9.581	9.581	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.041	-0.009	19.480	-0.200	-0.200	0.000	0.000	0.000	0.000
120	A	127	PHE	0	0.001	-0.003	13.899	-0.716	-0.716	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.027	0.020	17.752	-0.479	-0.479	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.062	0.044	20.409	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	130	PRO	0	-0.069	-0.047	16.022	0.029	0.029	0.000	0.000	0.000	0.000
124	A	131	LEU	0	0.009	0.012	15.779	-0.398	-0.398	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.908	-0.959	18.503	-10.882	-10.882	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.842	0.897	19.704	11.477	11.477	0.000	0.000	0.000	0.000
127	A	134	ALA	0	-0.021	-0.010	16.883	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.711	-0.840	18.811	-11.968	-11.968	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.879	-0.909	21.771	-10.606	-10.606	0.000	0.000	0.000	0.000
130	A	137	MET	0	-0.064	-0.029	20.261	0.176	0.176	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.000	0.007	21.257	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.085	-0.045	14.984	-0.426	-0.426	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.845	-0.913	15.932	-14.995	-14.995	0.000	0.000	0.000	0.000
134	A	141	SER	0	0.033	0.026	11.189	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	142	ILE	0	-0.024	-0.004	11.242	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.020	0.015	6.400	-0.609	-0.609	0.000	0.000	0.000	0.000
137	A	144	PHE	0	0.043	0.012	8.530	1.055	1.055	0.000	0.000	0.000	0.000
138	A	145	PRO	0	0.009	0.019	8.421	-1.699	-1.699	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.055	0.011	9.714	1.262	1.262	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.005	-0.005	12.673	0.439	0.439	0.000	0.000	0.000	0.000
141	A	148	SER	0	0.010	-0.040	15.282	0.264	0.264	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.003	0.019	14.898	0.537	0.537	0.000	0.000	0.000	0.000
143	A	150	GLY	0	-0.010	0.012	16.480	-0.381	-0.381	0.000	0.000	0.000	0.000
144	A	151	ILE	0	0.001	-0.022	16.922	0.523	0.523	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.015	0.003	19.841	0.593	0.593	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.042	0.027	20.657	0.544	0.544	0.000	0.000	0.000	0.000
147	A	155	ASP	-1	-0.784	-0.905	19.927	-13.958	-13.958	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.016	0.016	14.043	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.733	-0.847	17.608	-14.399	-14.399	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.847	0.915	19.823	11.561	11.561	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.025	-0.005	15.741	0.134	0.134	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.003	-0.008	14.289	-0.196	-0.196	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.777	-0.859	16.891	-12.253	-12.253	0.000	0.000	0.000	0.000
154	A	162	THR	0	-0.019	-0.024	20.252	0.451	0.451	0.000	0.000	0.000	0.000
155	A	163	PHE	0	-0.013	0.000	12.751	0.126	0.126	0.000	0.000	0.000	0.000
156	A	164	LEU	0	0.027	0.007	15.419	0.101	0.101	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.856	-0.912	18.484	-11.284	-11.284	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.003	0.003	18.723	0.348	0.348	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.004	-0.010	15.516	0.254	0.254	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.845	0.922	18.948	13.050	13.050	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.032	-0.023	22.043	0.483	0.483	0.000	0.000	0.000	0.000
162	A	170	PHE	0	0.025	0.022	20.695	0.391	0.391	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.789	0.886	22.960	11.337	11.337	0.000	0.000	0.000	0.000
164	A	172	GLY	0	-0.005	0.009	22.927	0.115	0.115	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.077	-0.047	23.637	0.136	0.136	0.000	0.000	0.000	0.000
166	A	174	ALA	0	-0.006	-0.011	21.087	-0.175	-0.175	0.000	0.000	0.000	0.000
167	A	175	VAL	0	-0.022	-0.003	16.248	-0.600	-0.600	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.808	0.880	16.799	13.882	13.882	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.949	-0.971	11.986	-20.950	-20.950	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.012	0.000	12.092	0.124	0.124	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.003	0.012	7.137	-0.565	-0.565	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.017	0.007	9.071	0.677	0.677	0.000	0.000	0.000	0.000
174	A	182	ILE	0	-0.024	-0.010	5.797	2.289	2.289	0.000	0.000	0.000	0.000
175	A	183	TYR	0	-0.006	0.001	6.388	-4.474	-4.474	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.817	-0.891	7.178	-26.485	-26.485	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.813	0.850	6.503	36.163	36.163	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.955	0.988	9.866	17.679	17.679	0.000	0.000	0.000	0.000
179	A	187	SER	0	-0.022	-0.057	11.984	1.635	1.635	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.002	0.001	8.616	0.765	0.765	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.801	-0.895	10.563	-24.235	-24.235	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.078	-0.031	13.150	1.401	1.401	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.007	-0.008	11.784	0.949	0.949	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.034	0.022	12.320	0.581	0.581	0.000	0.000	0.000	0.000
185	A	193	LYS	1	0.863	0.921	14.015	15.399	15.399	0.000	0.000	0.000	0.000
186	A	194	VAL	0	-0.047	-0.022	16.745	0.931	0.931	0.000	0.000	0.000	0.000
187	A	195	PHE	0	0.021	0.000	12.056	0.474	0.474	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.912	-0.960	16.376	-16.494	-16.494	0.000	0.000	0.000	0.000
189	A	197	ARG	1	0.714	0.848	18.650	14.020	14.020	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.085	-0.053	19.276	0.891	0.891	0.000	0.000	0.000	0.000
191	A	199	LEU	-1	-0.909	-0.930	16.238	-13.527	-13.527	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)