FMO DATABASE

FMODB ID: 7NRZK

Calculation Name: 7OKC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-n-methyl-ethanamide

Ligand 3-letter code: VFE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7OKC

Chain ID: A

ChEMBL ID:

UniProt ID:

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3236853.334027
FMO2-HF: Nuclear repulsion	3137263.624462
FMO2-HF: Total energy	-99589.709565
FMO2-MP2: Total energy	-99879.891117

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-106.145	-101.984	2.536	-3.114	-3.582	-0.023

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.895

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	1	MET	0	0.059	0.043	2.809	2.952	5.415	0.077	-1.075	-1.465	-0.006
4	A	2	ILE	0	0.060	0.036	4.009	-6.326	-6.017	-0.001	-0.101	-0.208	-0.001
21	A	19	SER	0	-0.086	-0.046	2.355	-18.275	-17.160	2.461	-1.860	-1.714	-0.016
22	A	20	ILE	0	0.017	0.018	4.055	6.311	6.459	0.000	-0.053	-0.095	0.000
39	A	37	GLU	-1	-0.913	-0.952	4.042	-47.269	-47.143	-0.001	-0.025	-0.100	0.000
5	A	3	ASP	-1	-0.845	-0.901	6.544	-32.110	-32.110	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.967	0.974	7.410	28.066	28.066	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.055	-0.042	10.720	2.448	2.448	0.000	0.000	0.000	0.000
8	A	6	ALA	0	-0.027	-0.003	9.635	1.295	1.295	0.000	0.000	0.000	0.000
9	A	7	PHE	0	-0.047	-0.020	11.648	1.061	1.061	0.000	0.000	0.000	0.000
10	A	8	VAL	0	0.046	0.008	12.123	-0.803	-0.803	0.000	0.000	0.000	0.000
11	A	9	HIS	0	0.028	0.046	15.092	0.638	0.638	0.000	0.000	0.000	0.000
12	A	10	PRO	0	0.002	-0.012	18.452	-0.285	-0.285	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.026	-0.025	20.340	0.228	0.228	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.063	-0.020	16.844	0.378	0.378	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.001	0.005	16.268	-0.141	-0.141	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.024	-0.017	10.168	-0.397	-0.397	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.905	-0.958	12.023	-19.004	-19.004	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.883	-0.940	9.716	-32.762	-32.762	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.024	-0.020	7.114	0.789	0.789	0.000	0.000	0.000	0.000
20	A	18	ALA	0	0.046	0.044	5.863	-4.598	-4.598	0.000	0.000	0.000	0.000
23	A	21	GLY	0	0.023	0.014	5.800	-4.251	-4.251	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.033	0.005	7.000	3.152	3.152	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.010	-0.024	9.787	1.651	1.651	0.000	0.000	0.000	0.000
26	A	24	ALA	0	0.004	0.036	10.522	1.586	1.586	0.000	0.000	0.000	0.000
27	A	25	HIS	0	-0.044	-0.029	12.465	0.730	0.730	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.003	0.001	11.761	0.432	0.432	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.102	0.050	15.523	0.416	0.416	0.000	0.000	0.000	0.000
30	A	28	PRO	0	-0.024	-0.027	19.162	-0.317	-0.317	0.000	0.000	0.000	0.000
31	A	29	PHE	0	0.003	-0.014	21.660	0.204	0.204	0.000	0.000	0.000	0.000
32	A	30	CYS	0	-0.064	0.008	17.036	0.360	0.360	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.017	0.010	16.284	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.010	-0.007	10.142	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.057	0.026	12.315	-0.328	-0.328	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.018	0.007	9.455	-1.860	-1.860	0.000	0.000	0.000	0.000
37	A	35	HIS	0	-0.064	-0.034	7.901	-4.011	-4.011	0.000	0.000	0.000	0.000
38	A	36	VAL	0	0.015	0.021	8.565	0.448	0.448	0.000	0.000	0.000	0.000
40	A	38	ILE	0	0.011	0.004	6.393	3.936	3.936	0.000	0.000	0.000	0.000
41	A	39	GLY	0	0.027	0.006	7.635	-4.251	-4.251	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.848	-0.930	9.433	-24.155	-24.155	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.023	0.020	10.750	1.601	1.601	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.066	-0.026	12.499	2.241	2.241	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.032	-0.011	14.186	-0.563	-0.563	0.000	0.000	0.000	0.000
46	A	44	LEU	0	0.004	0.006	14.023	0.624	0.624	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.840	0.905	17.675	14.222	14.222	0.000	0.000	0.000	0.000
48	A	46	SER	0	0.019	-0.021	21.321	0.196	0.196	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.007	0.007	22.043	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.028	-0.007	17.558	0.324	0.324	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.009	0.010	17.924	-0.528	-0.528	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.018	0.002	12.735	0.139	0.139	0.000	0.000	0.000	0.000
53	A	51	ASN	0	-0.013	-0.029	13.578	-1.028	-1.028	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.077	0.056	14.217	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	53	HIS	0	-0.023	-0.012	9.450	-0.757	-0.757	0.000	0.000	0.000	0.000
56	A	54	THR	0	-0.019	-0.021	10.477	1.315	1.315	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.822	0.907	6.292	32.385	32.385	0.000	0.000	0.000	0.000
58	A	56	ILE	0	0.009	0.001	9.812	2.674	2.674	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.042	0.031	10.352	-2.673	-2.673	0.000	0.000	0.000	0.000
60	A	58	ARG	1	0.795	0.865	11.282	22.040	22.040	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.861	-0.929	13.401	-17.774	-17.774	0.000	0.000	0.000	0.000
62	A	60	ASN	0	-0.047	-0.028	14.377	2.450	2.450	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.845	-0.909	17.360	-14.016	-14.016	0.000	0.000	0.000	0.000
64	A	62	ILE	0	0.018	0.004	15.639	0.598	0.598	0.000	0.000	0.000	0.000
65	A	63	TYR	0	-0.057	-0.043	19.697	0.055	0.055	0.000	0.000	0.000	0.000
66	A	64	GLN	0	0.063	0.032	22.483	-0.604	-0.604	0.000	0.000	0.000	0.000
67	A	65	PHE	0	0.002	-0.025	23.626	0.489	0.489	0.000	0.000	0.000	0.000
68	A	66	ALA	0	-0.020	0.024	21.035	0.224	0.224	0.000	0.000	0.000	0.000
69	A	67	SER	0	-0.024	-0.010	20.124	-0.419	-0.419	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.026	-0.005	15.695	0.348	0.348	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.039	0.008	15.671	-0.799	-0.799	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.828	-0.866	16.674	-14.894	-14.894	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.036	-0.037	19.631	0.058	0.058	0.000	0.000	0.000	0.000
74	A	72	ASN	0	-0.042	-0.005	21.883	0.793	0.793	0.000	0.000	0.000	0.000
75	A	73	GLN	0	0.019	-0.011	24.219	0.270	0.270	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.798	-0.863	26.802	-9.817	-9.817	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.002	-0.014	28.071	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.785	0.871	28.707	10.161	10.161	0.000	0.000	0.000	0.000
79	A	77	TYR	0	-0.047	-0.021	19.241	-0.207	-0.207	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.003	-0.012	24.472	0.238	0.238	0.000	0.000	0.000	0.000
81	A	79	GLY	0	-0.005	0.005	21.479	0.017	0.017	0.000	0.000	0.000	0.000
82	A	80	GLU	-1	-0.864	-0.925	19.647	-13.056	-13.056	0.000	0.000	0.000	0.000
83	A	81	PRO	0	-0.014	0.009	14.055	-0.222	-0.222	0.000	0.000	0.000	0.000
84	A	82	THR	0	-0.076	-0.049	15.027	-0.683	-0.683	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.936	0.956	11.635	18.063	18.063	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.009	0.014	13.783	1.318	1.318	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.899	-0.938	12.364	-21.712	-21.712	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.013	-0.010	13.973	1.495	1.495	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.033	0.030	14.056	-1.648	-1.648	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.804	-0.904	14.535	-21.491	-21.491	0.000	0.000	0.000	0.000
91	A	89	ARG	1	0.784	0.861	16.823	17.517	17.517	0.000	0.000	0.000	0.000
92	A	90	ASN	0	-0.045	-0.008	17.866	1.847	1.847	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.916	0.964	20.215	12.063	12.063	0.000	0.000	0.000	0.000
94	A	92	ILE	0	0.031	0.010	18.415	0.543	0.543	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.837	0.894	22.459	11.229	11.229	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.742	-0.860	24.663	-11.480	-11.480	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.035	-0.025	25.737	0.458	0.458	0.000	0.000	0.000	0.000
98	A	96	VAL	0	-0.061	0.001	22.890	0.131	0.131	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.006	0.007	23.031	-0.412	-0.412	0.000	0.000	0.000	0.000
100	A	98	ILE	0	-0.003	-0.004	19.191	0.206	0.206	0.000	0.000	0.000	0.000
101	A	99	HIS	0	0.041	0.021	19.746	-0.518	-0.518	0.000	0.000	0.000	0.000
102	A	100	ARG	1	0.834	0.923	17.288	15.762	15.762	0.000	0.000	0.000	0.000
103	A	101	GLY	0	0.014	0.011	18.650	0.778	0.778	0.000	0.000	0.000	0.000
104	A	102	THR	0	-0.050	-0.051	20.512	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.019	-0.002	20.859	-0.184	-0.184	0.000	0.000	0.000	0.000
106	A	104	GLN	0	-0.014	-0.025	22.698	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	105	GLY	0	0.014	0.018	24.551	0.364	0.364	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.021	0.009	22.087	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	107	GLY	0	-0.018	-0.007	19.013	-0.653	-0.653	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.069	-0.046	14.954	-1.087	-1.087	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.001	0.004	18.026	0.764	0.764	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.856	0.918	15.906	16.736	16.736	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.012	0.004	18.366	0.900	0.900	0.000	0.000	0.000	0.000
114	A	112	GLY	0	0.027	0.028	18.443	-1.023	-1.023	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.015	-0.003	18.511	-0.905	-0.905	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.866	-0.920	20.509	-13.372	-13.372	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.022	-0.013	21.738	1.288	1.288	0.000	0.000	0.000	0.000
118	A	116	LEU	0	-0.072	-0.032	24.064	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.023	0.020	22.434	0.360	0.360	0.000	0.000	0.000	0.000
120	A	118	MET	0	0.000	-0.003	26.109	-0.114	-0.114	0.000	0.000	0.000	0.000
121	A	119	ILE	0	0.013	0.001	28.298	-0.154	-0.154	0.000	0.000	0.000	0.000
122	A	120	ASN	0	-0.013	-0.025	28.460	0.114	0.114	0.000	0.000	0.000	0.000
123	A	121	ALA	0	-0.026	0.015	27.118	0.207	0.207	0.000	0.000	0.000	0.000
124	A	122	HIS	0	-0.021	-0.027	26.476	-0.251	-0.251	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.019	-0.016	22.713	0.261	0.261	0.000	0.000	0.000	0.000
126	A	124	ALA	0	0.063	0.042	24.046	-0.469	-0.469	0.000	0.000	0.000	0.000
127	A	125	HIS	0	-0.004	-0.017	22.453	-0.121	-0.121	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.729	-0.845	21.923	-12.145	-12.145	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.059	0.016	23.121	0.454	0.454	0.000	0.000	0.000	0.000
130	A	128	THR	0	-0.027	-0.020	22.277	-0.870	-0.870	0.000	0.000	0.000	0.000
131	A	129	VAL	0	-0.020	-0.013	22.796	0.631	0.631	0.000	0.000	0.000	0.000
132	A	130	GLY	0	0.053	0.025	22.767	-0.653	-0.653	0.000	0.000	0.000	0.000
133	A	131	ASN	0	-0.009	-0.018	22.192	-1.140	-1.140	0.000	0.000	0.000	0.000
134	A	132	ARG	1	0.882	0.953	24.655	12.979	12.979	0.000	0.000	0.000	0.000
135	A	133	CYS	0	-0.020	0.015	26.412	0.562	0.562	0.000	0.000	0.000	0.000
136	A	134	ILE	0	-0.049	-0.033	27.412	-0.256	-0.256	0.000	0.000	0.000	0.000
137	A	135	LEU	0	0.032	0.025	27.065	0.301	0.301	0.000	0.000	0.000	0.000
138	A	136	ALA	0	0.028	-0.005	29.733	-0.200	-0.200	0.000	0.000	0.000	0.000
139	A	137	ASN	0	0.024	-0.005	31.802	-0.270	-0.270	0.000	0.000	0.000	0.000
140	A	138	ASN	0	0.007	-0.011	31.948	0.176	0.176	0.000	0.000	0.000	0.000
141	A	139	ALA	0	-0.043	0.018	31.171	0.119	0.119	0.000	0.000	0.000	0.000
142	A	140	THR	0	0.000	-0.013	30.244	-0.450	-0.450	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.045	-0.022	26.777	0.338	0.338	0.000	0.000	0.000	0.000
144	A	142	ALA	0	0.045	0.016	28.832	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.050	0.016	27.341	-0.165	-0.165	0.000	0.000	0.000	0.000
146	A	144	HIS	0	0.008	-0.017	26.547	0.281	0.281	0.000	0.000	0.000	0.000
147	A	145	VAL	0	-0.006	0.016	27.556	0.204	0.204	0.000	0.000	0.000	0.000
148	A	146	SER	0	-0.035	-0.014	26.942	-0.555	-0.555	0.000	0.000	0.000	0.000
149	A	147	VAL	0	-0.002	-0.008	27.400	0.461	0.461	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.735	-0.833	27.430	-11.002	-11.002	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.783	-0.903	26.136	-11.953	-11.953	0.000	0.000	0.000	0.000
152	A	150	PHE	0	-0.036	-0.034	28.588	0.482	0.482	0.000	0.000	0.000	0.000
153	A	151	ALA	0	-0.023	0.014	30.628	0.368	0.368	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.051	-0.035	31.011	-0.277	-0.277	0.000	0.000	0.000	0.000
155	A	153	ILE	0	0.014	0.012	31.488	0.287	0.287	0.000	0.000	0.000	0.000
156	A	154	GLY	0	0.036	0.017	33.639	-0.170	-0.170	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.021	0.003	35.527	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	156	MET	0	-0.003	-0.014	35.953	0.198	0.198	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.061	-0.013	35.962	0.213	0.213	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.022	0.022	34.649	-0.311	-0.311	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.031	-0.012	32.442	0.263	0.263	0.000	0.000	0.000	0.000
162	A	160	HIS	0	0.022	0.002	33.358	-0.161	-0.161	0.000	0.000	0.000	0.000
163	A	161	GLN	0	0.039	0.021	31.859	-0.268	-0.268	0.000	0.000	0.000	0.000
164	A	162	PHE	0	-0.001	-0.011	29.992	0.363	0.363	0.000	0.000	0.000	0.000
165	A	163	CYS	0	-0.064	0.007	32.046	0.192	0.192	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.002	-0.006	30.493	-0.381	-0.381	0.000	0.000	0.000	0.000
167	A	165	ILE	0	-0.031	-0.020	31.875	0.390	0.390	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.075	0.036	31.795	-0.333	-0.333	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.035	0.013	31.568	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	HIS	0	-0.021	-0.030	32.731	0.539	0.539	0.000	0.000	0.000	0.000
171	A	169	VAL	0	0.023	0.034	34.735	0.247	0.247	0.000	0.000	0.000	0.000
172	A	170	MET	0	-0.085	-0.039	35.500	-0.169	-0.169	0.000	0.000	0.000	0.000
173	A	171	VAL	0	0.020	0.015	36.208	0.260	0.260	0.000	0.000	0.000	0.000
174	A	172	GLY	0	0.045	0.024	37.634	-0.167	-0.167	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.019	0.010	39.075	-0.176	-0.176	0.000	0.000	0.000	0.000
176	A	174	CYS	0	-0.062	-0.035	39.709	0.221	0.221	0.000	0.000	0.000	0.000
177	A	175	SER	0	0.007	0.015	39.717	0.265	0.265	0.000	0.000	0.000	0.000
178	A	176	GLY	0	0.034	0.012	39.183	-0.212	-0.212	0.000	0.000	0.000	0.000
179	A	177	VAL	0	-0.030	-0.022	36.625	0.204	0.204	0.000	0.000	0.000	0.000
180	A	178	ALA	0	0.036	0.026	37.415	-0.205	-0.205	0.000	0.000	0.000	0.000
181	A	179	GLN	0	-0.056	-0.035	39.124	0.168	0.168	0.000	0.000	0.000	0.000
182	A	180	ASP	-1	-0.681	-0.803	35.725	-8.715	-8.715	0.000	0.000	0.000	0.000
183	A	181	VAL	0	-0.018	-0.018	36.536	0.274	0.274	0.000	0.000	0.000	0.000
184	A	182	PRO	0	0.029	0.013	36.635	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	183	PRO	0	0.026	0.011	35.336	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	184	TYR	0	-0.069	-0.071	36.348	0.180	0.180	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.026	0.007	38.897	0.222	0.222	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.015	-0.001	39.668	-0.246	-0.246	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.019	0.005	40.181	0.152	0.152	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.000	-0.001	41.554	-0.268	-0.268	0.000	0.000	0.000	0.000
191	A	189	GLY	0	0.020	0.021	43.508	0.158	0.158	0.000	0.000	0.000	0.000
192	A	190	ASN	0	-0.004	0.005	43.227	-0.353	-0.353	0.000	0.000	0.000	0.000
193	A	191	HIS	0	0.040	0.006	43.167	0.068	0.068	0.000	0.000	0.000	0.000
194	A	192	ALA	0	-0.063	-0.029	41.109	0.117	0.117	0.000	0.000	0.000	0.000
195	A	193	THR	0	0.030	0.022	43.148	0.014	0.014	0.000	0.000	0.000	0.000
196	A	194	PRO	0	0.014	0.000	44.065	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	195	PHE	0	-0.041	-0.027	44.992	0.200	0.200	0.000	0.000	0.000	0.000
198	A	196	GLY	0	-0.020	-0.013	46.614	0.024	0.024	0.000	0.000	0.000	0.000
199	A	197	VAL	0	0.021	-0.001	42.394	-0.147	-0.147	0.000	0.000	0.000	0.000
200	A	198	ASN	0	0.014	0.009	37.814	0.272	0.272	0.000	0.000	0.000	0.000
201	A	199	ILE	0	-0.009	-0.024	41.154	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.842	-0.895	41.263	-7.877	-7.877	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.050	0.029	38.641	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	202	LEU	0	-0.015	-0.014	38.190	-0.166	-0.166	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.920	0.955	39.667	7.061	7.061	0.000	0.000	0.000	0.000
206	A	204	ARG	1	0.849	0.900	36.302	8.338	8.338	0.000	0.000	0.000	0.000
207	A	205	ARG	1	0.818	0.931	34.064	9.055	9.055	0.000	0.000	0.000	0.000
208	A	206	GLY	0	0.013	0.022	36.076	-0.157	-0.157	0.000	0.000	0.000	0.000
209	A	207	PHE	0	-0.003	0.003	35.774	0.054	0.054	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.062	0.036	40.121	0.176	0.176	0.000	0.000	0.000	0.000
211	A	209	ARG	1	0.898	0.940	43.348	6.491	6.491	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.840	-0.919	45.992	-6.660	-6.660	0.000	0.000	0.000	0.000
213	A	211	ALA	0	0.089	0.055	41.515	0.064	0.064	0.000	0.000	0.000	0.000
214	A	212	ILE	0	0.001	-0.007	42.782	0.033	0.033	0.000	0.000	0.000	0.000
215	A	213	THR	0	-0.110	-0.067	44.596	0.127	0.127	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.029	0.026	44.845	0.100	0.100	0.000	0.000	0.000	0.000
217	A	215	ILE	0	0.041	0.024	40.150	0.055	0.055	0.000	0.000	0.000	0.000
218	A	216	ARG	1	0.911	0.953	44.077	6.551	6.551	0.000	0.000	0.000	0.000
219	A	217	ASN	0	-0.006	-0.005	47.188	0.184	0.184	0.000	0.000	0.000	0.000
220	A	218	ALA	0	0.093	0.055	44.256	0.097	0.097	0.000	0.000	0.000	0.000
221	A	219	TYR	0	0.031	0.028	44.431	0.019	0.019	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.838	0.907	46.528	6.264	6.264	0.000	0.000	0.000	0.000
223	A	221	LEU	0	0.046	0.037	47.914	0.108	0.108	0.000	0.000	0.000	0.000
224	A	222	ILE	0	0.016	0.038	42.987	0.073	0.073	0.000	0.000	0.000	0.000
225	A	223	TYR	0	-0.050	-0.038	43.681	0.028	0.028	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.886	0.940	49.541	5.973	5.973	0.000	0.000	0.000	0.000
227	A	225	SER	0	-0.042	-0.038	51.275	0.156	0.156	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.000	0.009	53.692	0.098	0.098	0.000	0.000	0.000	0.000
229	A	227	LYS	1	0.825	0.910	52.169	5.988	5.988	0.000	0.000	0.000	0.000
230	A	228	THR	0	-0.034	-0.053	50.108	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	229	LEU	0	-0.013	-0.026	42.470	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.812	-0.906	45.122	-7.028	-7.028	0.000	0.000	0.000	0.000
233	A	231	GLU	-1	-0.830	-0.881	47.357	-5.872	-5.872	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.028	-0.004	46.760	0.010	0.010	0.000	0.000	0.000	0.000
235	A	233	LYS	1	0.819	0.908	41.524	7.223	7.223	0.000	0.000	0.000	0.000
236	A	234	PRO	0	0.018	0.008	45.136	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	235	GLU	-1	-0.739	-0.849	47.419	-6.119	-6.119	0.000	0.000	0.000	0.000
238	A	236	ILE	0	-0.059	-0.041	42.742	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	237	ALA	0	-0.018	-0.009	43.111	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	238	GLU	-1	-0.892	-0.942	44.109	-6.282	-6.282	0.000	0.000	0.000	0.000
241	A	239	LEU	0	-0.057	-0.030	46.127	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	240	ALA	0	-0.059	-0.044	41.079	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.947	-0.954	42.128	-6.981	-6.981	0.000	0.000	0.000	0.000
244	A	242	THR	0	-0.070	-0.024	44.365	0.048	0.048	0.000	0.000	0.000	0.000
245	A	243	TYR	0	-0.040	-0.031	43.369	0.012	0.012	0.000	0.000	0.000	0.000
246	A	244	PRO	0	0.059	0.037	37.965	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	245	GLU	-1	-0.875	-0.956	37.550	-8.148	-8.148	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.020	-0.009	38.365	-0.132	-0.132	0.000	0.000	0.000	0.000
249	A	247	LYS	1	0.946	0.971	34.667	8.872	8.872	0.000	0.000	0.000	0.000
250	A	248	ALA	0	-0.006	0.017	35.286	-0.073	-0.073	0.000	0.000	0.000	0.000
251	A	249	PHE	0	-0.001	-0.018	36.091	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	250	THR	0	0.024	0.017	38.359	0.074	0.074	0.000	0.000	0.000	0.000
253	A	251	ASP	-1	-0.864	-0.946	33.004	-9.082	-9.082	0.000	0.000	0.000	0.000
254	A	252	PHE	0	-0.045	-0.012	33.700	-0.169	-0.169	0.000	0.000	0.000	0.000
255	A	253	PHE	0	-0.001	-0.023	35.044	0.023	0.023	0.000	0.000	0.000	0.000
256	A	254	ALA	0	-0.039	-0.006	34.271	0.107	0.107	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.797	0.855	28.488	10.232	10.232	0.000	0.000	0.000	0.000
258	A	256	SER	0	-0.117	-0.059	33.315	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	257	THR	0	0.013	-0.006	33.811	0.096	0.096	0.000	0.000	0.000	0.000
260	A	258	ARG	1	0.811	0.896	36.012	8.463	8.463	0.000	0.000	0.000	0.000
261	A	259	GLY	0	0.036	0.034	38.720	0.237	0.237	0.000	0.000	0.000	0.000
262	A	260	LEU	0	-0.017	-0.022	40.080	-0.162	-0.162	0.000	0.000	0.000	0.000
263	A	261	ILE	0	-0.004	0.006	40.518	0.136	0.136	0.000	0.000	0.000	0.000
264	A	262	ARG	0	0.013	0.001	43.089	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)