FMO DATABASE

FMODB ID: Y1K32

Calculation Name: 7VIK-E-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7VIK

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4636067.222651
FMO2-HF: Nuclear repulsion	4502003.110194
FMO2-HF: Total energy	-134064.112457
FMO2-MP2: Total energy	-134451.655519

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:MET)

Summations of interaction energy for fragment #1(A:3: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.
-14.332	-12.567	0.009	-0.764	-1.009	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.915

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	THR	0	0.004	0.001	2.994	-3.294	-1.529	0.009	-0.764	-1.009	-0.002
4	A	6	THR	0	-0.004	-0.001	5.547	4.569	4.569	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.027	0.027	8.789	2.618	2.618	0.000	0.000	0.000	0.000
6	A	8	GLN	0	-0.013	-0.013	10.558	0.521	0.521	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.032	-0.012	14.100	-0.649	-0.649	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.013	0.004	16.288	0.647	0.647	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.009	0.001	19.853	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.011	0.012	22.354	-0.266	-0.266	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.021	0.012	23.306	0.709	0.709	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.931	-0.973	26.086	-9.942	-9.942	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.038	-0.037	26.751	0.036	0.036	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.945	0.989	30.935	10.066	10.066	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.029	0.005	33.788	0.076	0.076	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.876	0.958	37.114	7.658	7.658	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.003	-0.012	40.314	0.141	0.141	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.765	-0.864	42.262	-6.864	-6.864	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.009	0.006	45.341	0.086	0.086	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.037	0.041	48.250	0.060	0.060	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.050	0.014	51.481	0.122	0.122	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.001	-0.002	48.843	0.128	0.128	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.731	0.826	48.488	6.438	6.438	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.010	-0.004	53.476	0.067	0.067	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.057	0.032	56.473	0.061	0.061	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.012	0.011	55.136	0.070	0.070	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.819	0.921	56.060	5.179	5.179	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.763	-0.817	57.881	-5.082	-5.082	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.028	-0.015	55.841	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.021	-0.032	57.986	0.086	0.086	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.007	0.008	56.626	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.008	0.005	58.225	0.114	0.114	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.032	-0.034	59.457	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.015	-0.002	61.905	0.050	0.050	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.915	-0.950	60.901	-5.264	-5.264	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.909	0.950	62.472	4.927	4.927	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.024	0.008	62.375	0.024	0.024	0.000	0.000	0.000	0.000
38	A	40	TYR	0	-0.068	-0.024	65.374	0.022	0.022	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.004	0.005	64.588	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.027	0.000	67.989	0.007	0.007	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.033	0.016	71.288	0.035	0.035	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.009	-0.001	73.538	0.044	0.044	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.059	0.042	77.215	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.009	-0.019	78.619	0.054	0.054	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.017	0.013	81.293	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.039	-0.021	84.022	0.017	0.017	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.047	0.033	87.843	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	50	MET	0	0.023	-0.004	90.956	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.013	-0.002	92.888	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.027	-0.016	96.287	0.036	0.036	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.001	0.010	98.548	0.006	0.006	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.014	0.016	100.830	0.033	0.033	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.032	0.023	103.591	0.013	0.013	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.032	-0.005	107.282	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.053	-0.018	109.091	0.023	0.023	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.035	-0.018	107.454	0.016	0.016	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.007	-0.005	104.878	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.010	0.009	103.398	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.966	-0.984	95.231	-3.427	-3.427	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.003	-0.002	95.975	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.034	0.029	90.938	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.927	0.962	89.600	3.544	3.544	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.015	0.001	86.980	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.889	0.940	82.561	3.854	3.854	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.013	-0.006	80.574	0.012	0.012	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.015	0.000	78.265	0.024	0.024	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.004	-0.014	73.229	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.015	-0.011	71.854	0.033	0.033	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.036	0.022	66.746	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.904	-0.959	65.424	-4.709	-4.709	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.002	-0.008	60.709	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.006	-0.007	59.648	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.008	0.015	56.345	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.071	0.032	53.415	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.050	-0.053	47.763	0.024	0.024	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.029	0.002	44.435	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.916	0.947	43.923	7.039	7.039	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.007	0.032	38.668	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.939	0.961	36.916	8.303	8.303	0.000	0.000	0.000	0.000
80	A	82	HIS	0	-0.038	-0.014	31.940	-0.390	-0.390	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.849	-0.926	30.641	-9.542	-9.542	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.001	-0.013	28.600	-0.200	-0.200	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.015	-0.017	24.594	-0.859	-0.859	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.040	0.025	25.288	-0.466	-0.466	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.028	0.008	21.996	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.013	0.002	20.683	-0.763	-0.763	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.033	-0.038	19.973	-0.826	-0.826	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.006	0.012	16.141	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.913	0.967	14.370	17.155	17.155	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.875	0.938	12.378	21.885	21.885	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.000	0.004	15.479	0.164	0.164	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.024	-0.019	16.482	-0.947	-0.947	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.769	-0.873	17.501	-14.450	-14.450	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.805	-0.916	17.816	-16.032	-16.032	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.835	-0.911	16.156	-18.395	-18.395	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.040	-0.034	11.020	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.015	0.000	12.459	-1.600	-1.600	0.000	0.000	0.000	0.000
98	A	100	ASN	0	-0.042	-0.020	14.454	0.482	0.482	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.000	0.018	12.091	0.398	0.398	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.049	0.033	16.644	0.781	0.781	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.814	-0.908	18.728	-13.632	-13.632	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.015	-0.014	19.152	0.269	0.269	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.011	0.016	21.595	0.417	0.417	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.032	-0.023	23.471	0.442	0.442	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.801	0.885	18.301	16.409	16.409	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.882	0.939	23.475	10.679	10.679	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.961	0.977	26.039	11.020	11.020	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.871	0.922	23.638	13.371	13.371	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.020	0.000	23.635	0.092	0.092	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.026	0.016	27.471	0.276	0.276	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.058	-0.029	28.365	0.305	0.305	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.014	0.006	27.556	0.468	0.468	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.068	0.032	30.391	0.035	0.035	0.000	0.000	0.000	0.000
114	A	116	MET	0	0.009	-0.002	32.624	0.237	0.237	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.920	0.971	31.164	9.919	9.919	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.901	-0.953	31.902	-9.619	-9.619	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.842	-0.918	35.452	-8.416	-8.416	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.936	-0.983	38.424	-7.934	-7.934	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.049	-0.012	35.988	0.220	0.220	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.003	-0.005	38.503	0.169	0.169	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.008	-0.008	40.309	0.190	0.190	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.005	-0.003	42.992	0.184	0.184	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.013	0.013	39.319	0.111	0.111	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.003	-0.002	43.725	0.118	0.118	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.817	-0.890	46.037	-6.495	-6.495	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.808	-0.929	46.653	-6.349	-6.349	0.000	0.000	0.000	0.000
127	A	129	MET	0	-0.010	-0.010	46.813	0.100	0.100	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.017	-0.013	48.845	0.215	0.215	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.004	0.002	51.920	0.127	0.127	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.009	-0.007	49.484	0.108	0.108	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.003	-0.001	52.635	0.128	0.128	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.049	0.022	54.276	0.110	0.110	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.068	-0.031	56.018	0.118	0.118	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.028	-0.011	53.040	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.909	0.947	56.453	5.586	5.586	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.043	0.043	59.561	0.082	0.082	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.757	0.858	60.009	5.173	5.173	0.000	0.000	0.000	0.000
138	A	140	TYR	0	0.005	-0.007	52.116	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.003	-0.007	54.132	0.101	0.101	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.050	0.000	52.602	-0.159	-0.159	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.031	0.001	50.702	0.105	0.105	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.005	-0.005	47.881	-0.122	-0.122	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.887	-0.939	44.867	-6.702	-6.702	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.082	-0.052	46.421	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	147	PHE	0	-0.062	-0.020	48.299	0.006	0.006	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.909	-0.944	50.785	-5.823	-5.823	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.057	-0.044	54.385	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.004	0.011	55.759	0.125	0.125	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.871	-0.947	57.150	-5.265	-5.265	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.004	-0.009	58.460	0.031	0.031	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.788	-0.874	60.807	-4.987	-4.987	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.068	-0.028	61.330	0.010	0.010	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.011	-0.003	64.213	0.053	0.053	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.804	0.918	61.355	5.170	5.170	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.044	-0.044	66.948	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.882	-0.956	67.182	-4.917	-4.917	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.913	-0.937	68.472	-4.509	-4.509	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.008	-0.011	66.701	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.061	-0.027	63.704	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.039	0.041	65.081	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.012	-0.018	62.655	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	164	GLN	0	0.002	0.030	63.448	0.093	0.093	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.035	-0.014	63.132	0.021	0.021	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.024	0.007	64.728	0.073	0.073	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.023	-0.014	66.786	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.030	-0.024	68.013	0.052	0.052	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.748	-0.842	63.513	-4.966	-4.966	0.000	0.000	0.000	0.000
168	A	170	TRP	0	0.024	0.010	61.330	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.074	-0.063	61.081	0.049	0.049	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.816	0.907	62.958	5.069	5.069	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.893	0.956	66.082	4.767	4.767	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.749	-0.834	66.594	-4.751	-4.751	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.860	0.935	62.313	5.082	5.082	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.103	-0.076	66.067	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.014	-0.051	68.931	0.029	0.029	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.071	-0.057	68.376	0.072	0.072	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.770	-0.879	69.102	-4.665	-4.665	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.031	-0.008	65.572	0.029	0.029	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.040	-0.060	68.326	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.899	-0.935	70.028	-4.319	-4.319	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.813	-0.883	68.285	-4.659	-4.659	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.071	-0.042	64.804	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.920	-0.950	68.601	-4.396	-4.396	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.024	-0.022	72.045	0.017	0.017	0.000	0.000	0.000	0.000
185	A	187	TYR	0	-0.074	-0.082	66.487	0.019	0.019	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.016	0.015	69.075	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.032	-0.006	70.217	0.031	0.031	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.065	-0.043	70.611	0.053	0.053	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.068	0.032	68.762	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.104	-0.048	69.834	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.059	0.031	70.901	0.038	0.038	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.061	-0.024	69.679	0.004	0.004	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.009	0.022	66.001	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.071	0.024	64.936	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.073	-0.041	58.701	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.034	0.023	60.819	0.032	0.032	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.043	-0.005	54.470	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	200	PHE	0	0.048	0.013	55.664	0.021	0.021	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.701	-0.828	52.062	-6.142	-6.142	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.105	-0.083	47.768	0.037	0.037	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.778	0.881	48.006	6.502	6.502	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.122	0.072	52.387	0.090	0.090	0.000	0.000	0.000	0.000
203	A	205	TRP	0	0.039	0.018	53.456	0.024	0.024	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.060	-0.025	53.835	0.070	0.070	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.004	0.013	55.976	0.074	0.074	0.000	0.000	0.000	0.000
206	A	208	PHE	0	0.046	0.032	59.045	0.068	0.068	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.935	0.970	54.315	5.867	5.867	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.083	-0.069	58.538	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	PHE	0	-0.002	0.010	60.727	0.037	0.037	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.906	0.945	64.517	4.595	4.595	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.032	0.033	66.328	0.023	0.023	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.039	0.013	63.291	0.028	0.028	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.850	0.941	61.008	5.229	5.229	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.874	-0.935	65.639	-4.522	-4.522	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.851	0.933	68.322	4.627	4.627	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.049	0.004	62.960	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.934	-0.960	67.365	-4.718	-4.718	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.068	0.024	69.583	0.089	0.089	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.877	0.920	72.361	4.524	4.524	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.878	0.931	73.926	4.110	4.110	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.017	0.018	74.921	0.043	0.043	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.015	-0.011	70.453	0.031	0.031	0.000	0.000	0.000	0.000
223	A	225	ASN	0	0.002	-0.002	70.335	0.003	0.003	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.053	-0.008	65.947	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.959	-0.974	60.842	-5.315	-5.315	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.000	0.011	59.235	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.804	-0.904	54.079	-6.018	-6.018	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.007	-0.026	56.155	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.035	-0.026	53.532	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.060	-0.028	49.144	-0.097	-0.097	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.985	1.011	49.855	6.235	6.235	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.897	-0.959	45.521	-7.108	-7.108	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.011	0.006	43.974	0.051	0.051	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.001	0.002	40.740	-0.120	-0.120	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.835	0.911	40.784	7.093	7.093	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.019	-0.003	43.467	0.042	0.042	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.008	0.014	45.034	0.078	0.078	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.061	-0.016	48.711	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	241	TYR	0	0.058	0.016	50.712	0.019	0.019	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.857	0.925	50.559	6.199	6.199	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.071	0.051	56.247	0.063	0.063	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.033	-0.007	59.403	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.008	-0.025	62.934	0.011	0.011	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.001	-0.003	65.318	0.053	0.053	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.905	-0.954	68.191	-4.652	-4.652	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.002	0.009	64.241	-0.047	-0.047	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.008	-0.006	60.412	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.008	-0.007	57.381	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.003	-0.005	53.525	-0.091	-0.091	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.012	0.007	50.765	0.023	0.023	0.000	0.000	0.000	0.000
251	A	253	TYR	0	0.039	0.023	47.202	-0.212	-0.212	0.000	0.000	0.000	0.000
252	A	254	SER	0	0.006	0.003	45.470	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.026	0.012	44.593	-0.200	-0.200	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.072	-0.045	40.526	-0.087	-0.087	0.000	0.000	0.000	0.000
255	A	257	TYR	0	0.007	0.002	41.081	-0.170	-0.170	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.100	-0.064	35.435	-0.093	-0.093	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.790	-0.863	38.815	-7.310	-7.310	0.000	0.000	0.000	0.000
258	A	260	ASN	0	0.012	-0.009	37.079	-0.216	-0.216	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.025	0.009	34.256	-0.287	-0.287	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.036	-0.001	34.548	-0.149	-0.149	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.903	0.960	36.548	8.499	8.499	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.848	0.914	38.803	7.461	7.461	0.000	0.000	0.000	0.000
263	A	265	ASN	0	-0.004	-0.015	42.633	-0.222	-0.222	0.000	0.000	0.000	0.000
264	A	266	PHE	0	0.020	0.006	44.788	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.019	0.032	47.740	0.071	0.071	0.000	0.000	0.000	0.000
266	A	268	PRO	0	-0.015	-0.012	49.465	-0.152	-0.152	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.847	-0.919	50.320	-6.409	-6.409	0.000	0.000	0.000	0.000
268	A	270	ASN	0	-0.046	-0.040	51.878	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.056	-0.037	54.998	0.100	0.100	0.000	0.000	0.000	0.000
270	A	272	MET	0	0.000	0.001	56.830	-0.058	-0.058	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.019	-0.002	57.621	0.056	0.056	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.019	0.020	60.345	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.077	0.025	62.293	0.009	0.009	0.000	0.000	0.000	0.000
274	A	276	ASN	0	0.034	0.018	63.292	-0.042	-0.042	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.042	-0.026	60.829	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	278	GLN	0	-0.053	-0.034	62.177	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.063	0.055	62.993	0.033	0.033	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.815	0.886	62.498	4.806	4.806	0.000	0.000	0.000	0.000
279	A	281	GLY	0	0.054	0.024	59.638	0.030	0.030	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.059	-0.029	59.895	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.866	0.890	51.619	6.012	6.012	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.056	-0.036	56.065	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.052	-0.048	50.196	-0.093	-0.093	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.069	0.017	54.923	0.102	0.102	0.000	0.000	0.000	0.000
285	A	287	CYS	0	-0.046	-0.017	54.903	-0.080	-0.080	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.007	-0.006	50.151	-0.091	-0.091	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.011	-0.002	52.539	0.045	0.045	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.818	-0.905	47.421	-6.881	-6.881	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.018	0.000	50.629	0.102	0.102	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.860	-0.919	46.842	-6.667	-6.667	0.000	0.000	0.000	0.000
291	A	293	ALA	0	0.054	0.035	50.098	0.092	0.092	0.000	0.000	0.000	0.000
292	A	294	GLN	0	-0.042	-0.033	51.349	0.168	0.168	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.828	0.926	52.340	5.911	5.911	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.837	-0.920	49.912	-6.394	-6.394	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.018	0.008	53.514	0.067	0.067	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.058	-0.021	50.108	0.047	0.047	0.000	0.000	0.000	0.000
297	A	299	ASN	0	0.026	0.001	53.317	-0.102	-0.102	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.049	0.034	55.613	-0.033	-0.033	0.000	0.000	0.000	0.000
299	A	301	SER	0	-0.020	-0.021	50.630	0.008	0.008	0.000	0.000	0.000	0.000
300	A	302	ALA	0	0.024	0.020	50.812	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.835	0.891	44.832	6.826	6.826	0.000	0.000	0.000	0.000
302	A	304	TYR	0	-0.032	-0.018	47.169	0.018	0.018	0.000	0.000	0.000	0.000
303	A	305	PRO	0	-0.006	0.003	42.038	-0.100	-0.100	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.822	0.897	42.096	7.100	7.100	0.000	0.000	0.000	0.000
305	A	307	ASN	0	0.001	-0.009	35.430	-0.233	-0.233	0.000	0.000	0.000	0.000
306	A	308	TRP	0	-0.010	0.000	38.059	0.201	0.201	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.011	-0.004	34.876	-0.264	-0.264	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.028	-0.005	36.419	0.289	0.289	0.000	0.000	0.000	0.000
309	A	311	THR	0	-0.006	-0.017	36.268	-0.251	-0.251	0.000	0.000	0.000	0.000
310	A	312	GLY	0	0.048	0.016	36.726	0.046	0.046	0.000	0.000	0.000	0.000
311	A	313	ASP	-1	-0.897	-0.950	32.464	-9.202	-9.202	0.000	0.000	0.000	0.000
312	A	314	PRO	0	-0.065	-0.024	31.094	-0.370	-0.370	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.010	0.020	31.878	0.197	0.197	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.846	0.897	30.648	9.095	9.095	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.843	-0.919	32.045	-9.386	-9.386	0.000	0.000	0.000	0.000
316	A	318	PHE	0	-0.014	-0.012	33.267	-0.245	-0.245	0.000	0.000	0.000	0.000
317	A	319	THR	0	-0.015	-0.006	34.948	0.078	0.078	0.000	0.000	0.000	0.000
318	A	320	MET	0	-0.017	-0.006	37.204	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	321	ILE	0	0.006	0.018	40.317	0.103	0.103	0.000	0.000	0.000	0.000
320	A	322	GLN	0	-0.030	-0.018	42.811	0.053	0.053	0.000	0.000	0.000	0.000
321	A	323	SER	0	0.033	0.009	46.237	0.045	0.045	0.000	0.000	0.000	0.000
322	A	324	ALA	0	0.048	0.028	49.180	-0.063	-0.063	0.000	0.000	0.000	0.000
323	A	325	PRO	0	-0.032	-0.003	49.010	0.129	0.129	0.000	0.000	0.000	0.000
324	A	326	LEU	0	0.046	0.041	52.281	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	327	MET	0	-0.070	0.006	51.435	0.115	0.115	0.000	0.000	0.000	0.000
326	A	328	LEU	0	0.028	0.012	56.015	0.042	0.042	0.000	0.000	0.000	0.000
327	A	329	LEU	0	0.013	-0.004	59.729	-0.049	-0.049	0.000	0.000	0.000	0.000
328	A	330	ALA	0	-0.030	-0.021	62.225	0.036	0.036	0.000	0.000	0.000	0.000
329	A	331	ASP	-1	-0.879	-0.943	65.776	-4.802	-4.802	0.000	0.000	0.000	0.000
330	A	332	PRO	0	-0.040	-0.017	64.592	-0.062	-0.062	0.000	0.000	0.000	0.000
331	A	333	ASP	-1	-0.783	-0.904	65.312	-4.741	-4.741	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.858	-0.901	65.885	-4.731	-4.731	0.000	0.000	0.000	0.000
333	A	335	PHE	0	-0.068	-0.053	60.820	-0.073	-0.073	0.000	0.000	0.000	0.000
334	A	336	VAL	0	0.032	0.035	64.626	0.011	0.011	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.057	-0.022	60.497	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.029	0.009	61.617	0.049	0.049	0.000	0.000	0.000	0.000
337	A	339	GLN	0	-0.054	-0.031	56.811	-0.163	-0.163	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.031	-0.033	58.625	0.089	0.089	0.000	0.000	0.000	0.000
339	A	341	ALA	-1	-0.809	-0.894	59.187	-5.358	-5.358	0.000	0.000	0.000	0.000

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