FMO DATABASE

FMODB ID: Z9GYN

Calculation Name: 2VC6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid

Ligand 3-letter code: KPI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q07607

Base Structure: X-ray

Registration Date: 2025-10-06

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	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4033139.814134
FMO2-HF: Nuclear repulsion	3922296.455767
FMO2-HF: Total energy	-110843.358368
FMO2-MP2: Total energy	-111163.846867

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-272.474	-263.571	5.574	-5.024	-9.452	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.899

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	3	GLU	-1	-0.906	-0.953	3.537	-49.479	-47.361	0.012	-0.790	-1.339	-0.002
4	A	4	GLY	0	0.054	0.025	5.199	2.861	2.887	-0.001	-0.001	-0.024	0.000
180	A	180	ASP	-1	-0.951	-0.971	3.281	-38.119	-37.323	0.088	-0.308	-0.577	-0.002
181	A	181	PHE	0	-0.039	-0.008	3.045	-6.501	-4.333	0.388	-1.153	-1.403	-0.013
182	A	182	ASN	0	-0.039	-0.054	2.700	-10.446	-7.070	2.356	-2.213	-3.519	-0.014
183	A	183	LEU	0	-0.002	0.009	3.571	4.716	4.802	0.022	0.103	-0.211	0.000
200	A	200	HIS	0	0.056	0.028	2.428	-6.029	-5.696	2.709	-0.662	-2.379	-0.009
5	A	5	SER	0	-0.031	-0.017	8.898	0.850	0.850	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.002	0.014	7.041	0.157	0.157	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.002	-0.024	11.629	0.686	0.686	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.051	-0.030	15.372	-0.218	-0.218	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.016	16.741	1.048	1.048	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.008	-0.006	19.497	0.267	0.267	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.022	-0.025	23.120	-0.383	-0.383	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.002	0.013	24.988	0.462	0.462	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.019	-0.024	28.216	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.048	0.016	31.478	0.134	0.134	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.846	-0.891	34.856	-8.316	-8.316	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.931	-0.961	35.800	-8.421	-8.421	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.831	0.916	33.265	8.663	8.663	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.061	0.019	27.028	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.868	-0.928	29.930	-9.861	-9.861	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.867	-0.953	27.973	-11.056	-11.056	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.022	0.004	27.798	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.052	0.026	28.487	-0.319	-0.319	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.045	-0.028	22.213	-0.400	-0.400	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.054	-0.029	23.882	-0.825	-0.825	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.842	-0.923	24.180	-11.684	-11.684	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.068	-0.021	21.609	-0.264	-0.264	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.014	-0.023	18.616	-0.692	-0.692	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.795	-0.855	20.075	-15.375	-15.375	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.074	-0.049	21.524	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.008	0.019	17.369	-1.086	-1.086	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.015	-0.001	16.230	-1.087	-1.087	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.941	-0.967	18.059	-13.360	-13.360	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.924	-0.955	20.537	-13.254	-13.254	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.008	-0.006	16.528	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.074	-0.053	14.423	-1.080	-1.080	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.020	-0.001	8.236	0.286	0.286	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.028	0.011	9.914	-3.254	-3.254	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.043	-0.012	11.333	1.899	1.899	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.014	-0.012	12.020	-1.360	-1.360	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.035	0.036	14.485	1.312	1.312	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.020	0.000	17.429	-0.282	-0.282	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.081	0.044	17.963	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.057	-0.032	18.575	0.508	0.508	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.022	0.006	19.799	0.754	0.754	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.058	0.053	20.906	0.474	0.474	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.743	-0.873	22.240	-10.815	-10.815	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.006	0.010	21.800	0.593	0.593	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.059	-0.032	24.178	0.277	0.277	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.055	-0.029	27.041	0.486	0.486	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.006	0.015	24.454	0.283	0.283	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.027	-0.028	28.284	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.856	0.903	26.597	10.970	10.970	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.067	0.036	26.249	-0.281	-0.281	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.794	-0.848	27.427	-10.452	-10.452	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.027	-0.029	19.876	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.903	-0.961	22.467	-12.629	-12.629	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.012	-0.014	22.680	-0.646	-0.646	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.009	0.001	21.361	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.012	-0.006	17.244	-0.758	-0.758	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.837	-0.924	18.915	-13.626	-13.626	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.037	-0.008	20.999	-0.247	-0.247	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.004	0.002	16.561	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.005	0.001	15.293	-0.535	-0.535	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.840	0.916	17.454	12.876	12.876	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.010	-0.010	20.692	0.391	0.391	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.034	0.017	15.203	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.066	-0.033	16.931	-0.471	-0.471	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.008	0.000	13.714	0.218	0.218	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.684	0.799	13.028	15.026	15.026	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.012	0.010	10.970	-0.983	-0.983	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.031	-0.008	6.850	0.937	0.937	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.023	-0.015	9.614	1.300	1.300	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.014	-0.007	7.429	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.044	0.011	11.006	1.601	1.601	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.006	0.007	14.534	-0.572	-0.572	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.016	0.002	16.180	1.031	1.031	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.013	-0.009	17.969	0.348	0.348	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.002	-0.028	19.197	0.572	0.572	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.071	-0.036	22.508	-0.375	-0.375	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.014	0.013	25.049	0.302	0.302	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.036	-0.015	22.483	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.013	-0.007	23.153	-0.404	-0.404	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.839	-0.874	24.650	-11.610	-11.610	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.047	0.027	19.747	-0.234	-0.234	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.014	-0.005	19.851	-0.515	-0.515	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.055	-0.024	20.862	-0.223	-0.223	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.037	0.014	19.790	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.020	0.009	15.078	-0.500	-0.500	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.904	0.953	17.155	13.121	13.121	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.046	-0.012	19.749	-0.522	-0.522	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.057	0.017	15.326	-0.186	-0.186	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.017	0.011	14.829	-1.500	-1.500	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.064	-0.035	15.746	-0.395	-0.395	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.029	-0.007	18.370	0.480	0.480	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.018	0.001	15.324	0.184	0.184	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.021	-0.011	12.887	-0.610	-0.610	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.829	-0.908	7.711	-29.490	-29.490	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.003	-0.015	7.567	-4.824	-4.824	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.041	-0.015	9.241	2.784	2.784	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.014	0.004	11.220	-1.189	-1.189	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.014	-0.013	12.998	1.902	1.902	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.001	0.002	15.352	-0.478	-0.478	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.040	0.021	17.885	0.272	0.272	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.038	-0.018	20.084	0.370	0.370	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.113	0.059	23.048	0.243	0.243	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.031	0.001	25.621	0.311	0.311	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.033	-0.045	27.374	0.097	0.097	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.854	0.944	27.485	10.484	10.484	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.036	0.033	24.983	0.297	0.297	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.035	0.002	26.209	-0.298	-0.298	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.062	0.034	21.220	-0.744	-0.744	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.773	-0.858	22.484	-12.573	-12.573	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.008	-0.006	24.266	-0.221	-0.221	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.015	-0.014	19.605	-0.270	-0.270	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.061	-0.075	18.858	-0.254	-0.254	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.047	-0.040	20.501	-0.695	-0.695	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.014	0.024	19.960	0.319	0.319	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.027	-0.011	15.222	-0.137	-0.137	0.000	0.000	0.000	0.000
119	A	119	LYS	1	1.012	1.009	17.502	13.242	13.242	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.060	-0.026	19.392	0.033	0.033	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.021	-0.018	16.151	0.149	0.149	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.810	-0.912	14.315	-20.475	-20.475	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.001	0.004	16.199	-0.338	-0.338	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.100	-0.044	18.496	0.668	0.668	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.019	-0.001	12.499	0.377	0.377	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.044	-0.030	13.744	0.360	0.360	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.015	0.025	9.877	-1.273	-1.273	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.022	-0.021	5.457	1.153	1.153	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.007	0.016	7.836	1.541	1.541	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.013	0.003	5.547	-1.737	-1.737	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.015	0.001	9.601	2.469	2.469	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.015	-0.010	12.740	-0.255	-0.255	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.038	0.013	14.843	1.974	1.974	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.033	0.016	16.824	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.046	0.024	19.603	0.665	0.665	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.009	-0.005	22.799	0.526	0.526	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.876	0.947	22.752	12.861	12.861	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.006	-0.011	21.978	0.406	0.406	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.011	0.009	24.717	0.395	0.395	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.069	-0.035	23.019	0.471	0.471	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.887	-0.945	21.236	-12.693	-12.693	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.002	0.017	16.370	0.395	0.395	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.003	0.005	17.707	-0.816	-0.816	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.029	0.018	14.251	-0.649	-0.649	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.843	-0.939	15.401	-14.197	-14.197	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.071	-0.057	17.463	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.008	-0.002	11.521	-0.192	-0.192	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.032	0.028	12.592	-1.164	-1.164	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.916	0.952	13.661	12.885	12.885	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.061	-0.045	13.743	0.171	0.171	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.014	-0.020	6.543	-0.730	-0.730	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.956	-0.967	11.907	-17.311	-17.311	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.845	-0.897	14.308	-14.836	-14.836	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.126	-0.037	14.518	1.163	1.163	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.068	0.042	12.622	-1.654	-1.654	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.046	-0.035	10.458	-3.999	-3.999	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.035	-0.013	9.284	-3.115	-3.115	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.827	0.910	4.819	33.245	33.245	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.055	0.029	5.628	-3.092	-3.092	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.054	-0.008	7.197	2.955	2.955	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.908	0.997	9.343	18.045	18.045	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.802	-0.898	11.983	-16.337	-16.337	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.003	-0.007	13.919	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.038	-0.057	16.794	1.175	1.175	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.024	0.041	18.757	0.722	0.722	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.039	-0.021	18.779	0.361	0.361	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.054	0.016	15.515	-0.604	-0.604	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.038	-0.016	16.153	-0.314	-0.314	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.812	0.889	13.641	16.015	16.015	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.038	0.031	10.492	-0.302	-0.302	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.012	-0.010	10.543	-0.607	-0.607	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.005	-0.016	13.098	0.061	0.061	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.820	-0.923	9.963	-20.104	-20.104	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.831	0.915	7.468	23.052	23.052	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.095	-0.033	9.679	0.613	0.613	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.037	-0.017	12.910	0.402	0.402	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.038	0.002	8.476	0.712	0.712	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.056	0.029	8.315	0.405	0.405	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.847	-0.924	5.853	-25.605	-25.605	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.016	0.018	6.076	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.022	-0.009	8.963	2.137	2.137	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.022	-0.045	12.487	-0.694	-0.694	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.871	-0.918	15.435	-14.051	-14.051	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.743	-0.838	16.864	-17.295	-17.295	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.008	0.002	18.302	-0.168	-0.168	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.045	-0.056	18.283	0.183	0.183	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.044	0.022	14.157	-0.377	-0.377	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.014	0.022	14.113	-0.870	-0.870	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.001	-0.007	15.514	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.007	-0.011	8.955	-0.456	-0.456	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.002	0.019	8.446	-0.884	-0.884	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.003	0.008	11.278	-0.490	-0.490	0.000	0.000	0.000	0.000
197	A	197	HIS	1	0.783	0.894	12.994	17.223	17.223	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.013	0.009	9.417	0.093	0.093	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.039	-0.012	7.208	-2.362	-2.362	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.095	0.033	5.673	-1.437	-1.437	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.121	-0.037	8.434	2.155	2.155	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.015	0.004	9.311	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.020	-0.043	12.736	1.604	1.604	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.024	-0.020	15.707	0.095	0.095	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.027	-0.019	19.412	0.485	0.485	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.055	0.020	16.621	0.620	0.620	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.073	-0.060	18.623	0.257	0.257	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.009	-0.012	21.119	0.452	0.452	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.011	0.003	22.087	0.557	0.557	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.051	0.038	18.845	-0.398	-0.398	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.096	0.062	18.113	-0.766	-0.766	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.017	-0.009	18.826	-0.474	-0.474	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.073	-0.028	16.516	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.051	0.019	14.255	-1.276	-1.276	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.887	-0.941	14.584	-16.508	-16.508	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.083	-0.049	15.347	-0.347	-0.347	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.025	0.012	10.855	-1.655	-1.655	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.028	0.010	11.034	-1.709	-1.709	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.033	-0.012	13.211	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.085	-0.048	12.191	0.432	0.432	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.022	-0.004	7.122	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.042	-0.011	10.777	-1.365	-1.365	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.008	0.004	13.279	1.004	1.004	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.866	-0.923	14.657	-13.259	-13.259	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.029	-0.022	12.683	0.255	0.255	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.046	-0.010	18.217	0.552	0.552	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.015	-0.015	19.964	0.468	0.468	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.036	0.019	17.167	0.184	0.184	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.031	-0.016	19.130	0.196	0.196	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.934	0.966	22.064	11.232	11.232	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.013	0.023	19.549	0.451	0.451	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.006	-0.010	20.054	-0.215	-0.215	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.921	-0.969	22.624	-10.966	-10.966	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.828	0.913	24.642	12.039	12.039	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.060	0.024	21.173	0.330	0.330	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.021	0.003	23.841	-0.153	-0.153	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.020	-0.012	25.509	0.080	0.080	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.041	0.021	24.276	0.205	0.205	0.000	0.000	0.000	0.000
240	A	240	HIS	0	0.040	0.015	19.613	0.131	0.131	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.785	0.879	24.037	9.607	9.607	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.019	0.006	27.363	0.106	0.106	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.007	-0.016	23.536	0.216	0.216	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.065	-0.036	21.147	-0.186	-0.186	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.042	0.007	27.415	0.145	0.145	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.789	-0.859	30.746	-8.585	-8.585	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.046	-0.030	28.512	-0.290	-0.290	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.053	0.034	22.033	0.206	0.206	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.005	-0.018	24.624	-0.121	-0.121	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.009	0.002	26.158	0.053	0.053	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.020	28.798	0.248	0.248	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.015	0.001	24.548	0.093	0.093	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.804	0.880	26.508	11.101	11.101	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.030	-0.022	28.948	0.248	0.248	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.020	0.006	27.560	0.165	0.165	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.021	-0.007	24.336	0.126	0.126	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.034	0.005	28.911	0.099	0.099	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.823	0.906	32.420	9.123	9.123	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.012	-0.019	27.935	0.235	0.235	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.045	-0.011	31.824	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.908	0.965	26.831	11.892	11.892	0.000	0.000	0.000	0.000
262	A	262	MET	0	0.002	0.013	25.681	-0.331	-0.331	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.805	0.890	31.076	9.005	9.005	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.018	0.001	31.715	-0.301	-0.301	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.896	-0.951	32.778	-9.101	-9.101	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.021	0.008	29.606	-0.399	-0.399	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.784	0.867	30.900	10.432	10.432	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.019	0.017	32.538	-0.114	-0.114	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.059	-0.043	31.971	-0.114	-0.114	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.033	-0.011	28.206	0.073	0.073	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.018	-0.003	32.906	0.242	0.242	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.010	-0.015	33.967	-0.297	-0.297	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.002	0.022	31.331	0.189	0.189	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.006	-0.036	34.794	0.273	0.273	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.009	-0.012	37.156	-0.135	-0.135	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.040	0.025	38.632	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.030	-0.027	33.792	-0.087	-0.087	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.063	-0.021	33.925	-0.177	-0.177	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.920	-0.957	35.149	-7.848	-7.848	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.788	-0.889	33.559	-9.146	-9.146	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.028	-0.010	29.864	-0.327	-0.327	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.786	-0.880	31.500	-9.111	-9.111	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.896	-0.949	33.582	-8.602	-8.602	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.044	-0.013	29.044	-0.144	-0.144	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.015	-0.008	28.226	-0.461	-0.461	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.821	0.919	30.013	8.483	8.483	0.000	0.000	0.000	0.000
287	A	287	HIS	0	-0.098	-0.035	28.844	0.242	0.242	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.008	-0.004	26.094	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.013	-0.002	27.452	-0.336	-0.336	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.054	-0.025	24.924	-0.136	-0.136	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.036	-0.017	28.997	0.122	0.122	0.000	0.000	0.000	0.000
292	A	292	LEU	-1	-0.865	-0.914	32.702	-8.493	-8.493	0.000	0.000	0.000	0.000

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