FMO DATABASE

FMODB ID: VYNQ1

Calculation Name: 2IVX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IVX

Chain ID: A

ChEMBL ID:

UniProt ID: O60583

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3574584.933945
FMO2-HF: Nuclear repulsion	3469166.16708
FMO2-HF: Total energy	-105418.766865
FMO2-MP2: Total energy	-105722.060381

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

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.
-65.927	-56.259	11.775	-10.544	-10.897	-0.11

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.906

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	9	SER	0	0.019	0.000	3.533	-1.011	0.243	0.015	-0.619	-0.650	0.000
5	A	11	TRP	0	-0.066	-0.031	2.691	5.410	6.104	0.197	-0.228	-0.663	-0.002
6	A	12	PHE	0	-0.042	-0.011	2.399	-3.949	-2.936	1.494	-0.775	-1.732	-0.009
61	A	67	ARG	1	0.968	0.991	2.039	51.385	50.389	3.390	-1.072	-1.321	-0.002
140	A	146	GLU	-1	-0.772	-0.848	2.364	-76.735	-73.854	2.930	-3.104	-2.706	-0.036
143	A	149	ILE	0	-0.049	-0.026	4.454	-8.799	-8.543	-0.001	-0.017	-0.237	0.000
144	A	150	GLU	-1	-0.889	-0.933	2.139	-101.730	-97.360	3.751	-4.701	-3.420	-0.061
185	A	191	LYS	1	0.971	0.989	3.689	46.591	46.787	-0.001	-0.028	-0.168	0.000
4	A	10	ARG	1	0.875	0.941	6.308	29.984	29.984	0.000	0.000	0.000	0.000
7	A	13	PHE	0	-0.025	-0.012	6.732	1.849	1.849	0.000	0.000	0.000	0.000
8	A	14	THR	0	0.049	0.005	10.416	0.971	0.971	0.000	0.000	0.000	0.000
9	A	15	ARG	1	1.019	0.991	13.790	13.926	13.926	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.918	-0.950	16.592	-14.103	-14.103	0.000	0.000	0.000	0.000
11	A	17	GLN	0	0.036	0.023	11.726	0.144	0.144	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.012	-0.014	11.944	0.112	0.112	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.846	-0.894	15.609	-12.907	-12.907	0.000	0.000	0.000	0.000
14	A	20	ASN	0	0.021	0.012	18.981	0.830	0.830	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.003	-0.016	16.399	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	22	PRO	0	-0.024	-0.028	16.489	0.863	0.863	0.000	0.000	0.000	0.000
17	A	23	SER	0	0.013	0.001	18.899	0.824	0.824	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.829	0.911	19.665	14.251	14.251	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.883	0.924	18.409	14.699	14.699	0.000	0.000	0.000	0.000
20	A	26	CYS	0	-0.077	-0.003	23.379	0.321	0.321	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.055	0.035	25.744	0.307	0.307	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.090	-0.041	23.167	0.201	0.201	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.827	-0.920	23.997	-10.955	-10.955	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.033	0.023	22.073	-0.307	-0.307	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.764	-0.873	22.007	-12.245	-12.245	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.930	0.969	24.114	10.628	10.628	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.727	-0.826	17.394	-15.808	-15.808	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.008	0.016	18.080	-0.510	-0.510	0.000	0.000	0.000	0.000
29	A	35	SER	0	0.034	0.021	20.241	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	36	CYS	0	-0.112	-0.063	21.380	0.321	0.321	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.823	0.884	12.782	18.621	18.621	0.000	0.000	0.000	0.000
32	A	38	GLN	0	-0.018	-0.005	18.064	0.193	0.193	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.074	-0.050	19.961	0.336	0.336	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.018	0.012	18.007	0.248	0.248	0.000	0.000	0.000	0.000
35	A	41	ALA	0	0.035	0.021	16.377	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.020	-0.012	17.867	0.130	0.130	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.027	-0.004	21.412	0.375	0.375	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.013	0.003	15.545	0.279	0.279	0.000	0.000	0.000	0.000
39	A	45	GLN	0	-0.001	-0.002	19.106	-0.753	-0.753	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.905	-0.958	20.458	-11.302	-11.302	0.000	0.000	0.000	0.000
41	A	47	MET	0	-0.036	-0.028	21.875	0.309	0.309	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.020	-0.001	20.482	0.191	0.191	0.000	0.000	0.000	0.000
43	A	49	GLN	0	0.005	0.006	21.426	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.929	0.968	24.293	10.673	10.673	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.041	-0.015	21.893	0.343	0.343	0.000	0.000	0.000	0.000
46	A	52	ASN	0	-0.010	0.006	24.887	-0.193	-0.193	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.027	0.008	19.434	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.001	-0.013	17.217	-0.153	-0.153	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.018	-0.013	16.274	0.491	0.491	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.008	0.022	11.074	-0.609	-0.609	0.000	0.000	0.000	0.000
51	A	57	THR	0	0.026	0.016	12.899	-1.532	-1.532	0.000	0.000	0.000	0.000
52	A	58	ILE	0	-0.024	0.004	14.438	-0.438	-0.438	0.000	0.000	0.000	0.000
53	A	59	ASN	0	0.022	0.008	11.437	0.823	0.823	0.000	0.000	0.000	0.000
54	A	60	THR	0	0.001	-0.024	9.402	-2.201	-2.201	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.029	0.026	10.252	-0.849	-0.849	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.015	-0.008	12.213	0.250	0.250	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.022	0.006	5.712	0.087	0.087	0.000	0.000	0.000	0.000
58	A	64	TYR	0	-0.044	-0.047	8.494	0.527	0.527	0.000	0.000	0.000	0.000
59	A	65	MET	0	-0.047	-0.001	10.440	0.772	0.772	0.000	0.000	0.000	0.000
60	A	66	HIS	0	0.054	0.002	10.425	0.669	0.669	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.005	0.004	9.451	0.895	0.895	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.056	-0.065	12.780	0.871	0.871	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.035	0.025	10.509	1.168	1.168	0.000	0.000	0.000	0.000
65	A	71	HIS	0	-0.034	-0.014	9.645	0.561	0.561	0.000	0.000	0.000	0.000
66	A	72	HIS	1	0.780	0.884	14.735	17.754	17.754	0.000	0.000	0.000	0.000
67	A	73	SER	0	0.073	0.024	17.729	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.029	-0.009	17.753	0.299	0.299	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.058	-0.026	22.042	0.398	0.398	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.945	0.980	23.204	11.888	11.888	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.031	0.015	20.365	0.045	0.045	0.000	0.000	0.000	0.000
72	A	78	ASN	0	0.074	0.050	21.816	-0.630	-0.630	0.000	0.000	0.000	0.000
73	A	79	LYS	1	1.000	1.004	20.487	11.698	11.698	0.000	0.000	0.000	0.000
74	A	80	ASN	0	0.020	0.016	21.141	-0.727	-0.727	0.000	0.000	0.000	0.000
75	A	81	ILE	0	0.036	0.028	22.595	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	82	ILE	0	0.009	0.018	16.936	-0.377	-0.377	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.008	-0.015	17.970	-0.947	-0.947	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.009	-0.004	18.788	-0.284	-0.284	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.050	-0.039	17.572	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	86	ALA	0	-0.007	-0.005	14.291	-0.437	-0.437	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.028	0.009	15.267	-0.841	-0.841	0.000	0.000	0.000	0.000
82	A	88	PHE	0	-0.017	-0.008	17.565	0.145	0.145	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.010	0.011	13.187	0.019	0.019	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.025	0.005	13.559	-0.289	-0.289	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.018	-0.013	14.659	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.756	0.851	17.830	15.624	15.624	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.011	0.008	11.289	0.100	0.100	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.862	-0.914	11.505	-25.980	-25.980	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.924	-0.960	15.375	-15.383	-15.383	0.000	0.000	0.000	0.000
90	A	96	GLN	0	-0.007	0.011	18.670	0.934	0.934	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.047	0.030	20.935	0.173	0.173	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.826	0.902	21.909	13.571	13.571	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.896	0.942	24.141	9.494	9.494	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.060	0.027	23.985	0.038	0.038	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.750	-0.860	26.263	-9.234	-9.234	0.000	0.000	0.000	0.000
96	A	102	HIS	0	-0.025	-0.007	27.161	0.037	0.037	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.037	0.013	22.326	0.067	0.067	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.004	0.007	25.336	0.026	0.026	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.880	0.926	27.886	9.132	9.132	0.000	0.000	0.000	0.000
100	A	106	VAL	0	-0.018	0.008	25.522	0.257	0.257	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.042	0.019	25.485	0.030	0.030	0.000	0.000	0.000	0.000
102	A	108	HIS	0	-0.005	-0.014	27.011	-0.109	-0.109	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.004	-0.003	30.500	0.195	0.195	0.000	0.000	0.000	0.000
104	A	110	CYS	0	-0.118	-0.055	26.960	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.078	-0.043	26.353	0.053	0.053	0.000	0.000	0.000	0.000
106	A	112	HIS	0	0.017	0.012	30.136	0.251	0.251	0.000	0.000	0.000	0.000
107	A	113	PRO	0	-0.022	-0.010	32.746	0.203	0.203	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.023	-0.014	35.170	0.173	0.173	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.914	-0.942	36.744	-7.666	-7.666	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.008	-0.004	38.583	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.019	-0.011	36.406	-0.257	-0.257	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.017	-0.007	32.215	0.120	0.120	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.793	-0.892	36.510	-7.701	-7.701	0.000	0.000	0.000	0.000
114	A	120	THR	0	-0.051	-0.048	35.177	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.899	0.947	36.799	7.897	7.897	0.000	0.000	0.000	0.000
116	A	122	CYS	0	-0.012	0.026	37.919	0.062	0.062	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.778	-0.916	37.370	-8.639	-8.639	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.031	0.023	35.659	-0.221	-0.221	0.000	0.000	0.000	0.000
119	A	125	TYR	0	0.051	0.022	31.512	-0.424	-0.424	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.005	-0.008	32.347	-0.368	-0.368	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.033	0.001	30.122	-0.271	-0.271	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.078	0.029	28.912	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.091	-0.057	27.703	-0.447	-0.447	0.000	0.000	0.000	0.000
124	A	130	ARG	1	0.879	0.926	27.400	8.684	8.684	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.917	-0.958	25.478	-11.340	-11.340	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.012	-0.005	22.510	-0.532	-0.532	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.028	0.026	22.287	-0.677	-0.677	0.000	0.000	0.000	0.000
128	A	134	ILE	0	0.005	0.016	22.486	-0.546	-0.546	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.009	-0.012	20.357	-0.600	-0.600	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.799	-0.883	17.810	-16.426	-16.426	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.029	-0.013	17.290	-1.017	-1.017	0.000	0.000	0.000	0.000
132	A	138	ILE	0	0.007	0.003	17.680	-0.745	-0.745	0.000	0.000	0.000	0.000
133	A	139	MET	0	-0.043	0.010	13.461	-1.092	-1.092	0.000	0.000	0.000	0.000
134	A	140	LEU	0	0.021	0.010	13.068	-1.711	-1.711	0.000	0.000	0.000	0.000
135	A	141	GLN	0	0.013	0.008	12.869	-1.312	-1.312	0.000	0.000	0.000	0.000
136	A	142	THR	0	-0.058	-0.030	11.842	-0.419	-0.419	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.004	-0.018	8.150	-1.164	-1.164	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.026	-0.002	8.442	-3.074	-3.074	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.000	-0.015	9.978	-0.566	-0.566	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.002	-0.019	6.645	-2.059	-2.059	0.000	0.000	0.000	0.000
142	A	148	THR	0	0.014	0.028	5.989	2.590	2.590	0.000	0.000	0.000	0.000
145	A	151	HIS	0	0.012	-0.022	5.459	0.251	0.251	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.030	0.023	8.673	0.962	0.962	0.000	0.000	0.000	0.000
147	A	153	HIS	0	0.035	-0.012	11.077	0.159	0.159	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.032	-0.017	10.379	1.283	1.283	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.822	-0.908	9.872	-28.234	-28.234	0.000	0.000	0.000	0.000
150	A	156	VAL	0	-0.006	-0.002	13.259	1.532	1.532	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.005	0.023	16.119	1.189	1.189	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.858	0.929	11.407	26.193	26.193	0.000	0.000	0.000	0.000
153	A	159	CYS	0	0.012	0.014	17.180	1.222	1.222	0.000	0.000	0.000	0.000
154	A	160	THR	0	-0.004	-0.036	18.932	1.069	1.069	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.028	-0.012	20.379	1.110	1.110	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.016	0.002	19.728	0.665	0.665	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.039	-0.020	22.432	0.555	0.555	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.908	0.960	25.009	11.411	11.411	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.038	0.025	24.621	0.373	0.373	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.037	0.025	26.633	0.021	0.021	0.000	0.000	0.000	0.000
161	A	167	LYS	1	0.978	0.975	27.120	9.511	9.511	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.831	-0.910	26.785	-10.658	-10.658	0.000	0.000	0.000	0.000
163	A	169	LEU	0	0.023	0.043	24.659	-0.370	-0.370	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.026	0.016	22.686	-0.653	-0.653	0.000	0.000	0.000	0.000
165	A	171	GLN	0	-0.007	-0.011	22.023	-0.559	-0.559	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.025	-0.033	22.764	-0.321	-0.321	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.010	-0.010	19.678	-0.428	-0.428	0.000	0.000	0.000	0.000
168	A	174	TYR	0	0.004	0.001	17.249	-0.996	-0.996	0.000	0.000	0.000	0.000
169	A	175	PHE	0	0.021	0.010	18.222	-0.644	-0.644	0.000	0.000	0.000	0.000
170	A	176	MET	0	-0.019	-0.003	19.487	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.080	0.033	14.420	-0.564	-0.564	0.000	0.000	0.000	0.000
172	A	178	THR	0	-0.022	0.001	14.636	-1.460	-1.460	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.017	-0.016	16.356	0.041	0.041	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.005	0.005	13.688	-0.398	-0.398	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.008	0.017	9.530	-0.331	-0.331	0.000	0.000	0.000	0.000
176	A	182	HIS	0	0.003	0.003	13.355	0.818	0.818	0.000	0.000	0.000	0.000
177	A	183	LEU	0	-0.048	-0.025	16.771	0.607	0.607	0.000	0.000	0.000	0.000
178	A	184	THR	0	0.016	0.010	14.407	0.296	0.296	0.000	0.000	0.000	0.000
179	A	185	THR	0	-0.005	-0.021	12.723	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	186	PHE	0	0.056	0.021	10.965	-1.950	-1.950	0.000	0.000	0.000	0.000
181	A	187	CYS	0	-0.047	-0.012	7.199	-1.554	-1.554	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.052	-0.017	6.227	-4.004	-4.004	0.000	0.000	0.000	0.000
183	A	189	GLN	0	0.006	0.018	8.142	0.767	0.767	0.000	0.000	0.000	0.000
184	A	190	TYR	0	0.037	0.016	8.281	-0.571	-0.571	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.031	0.006	5.142	4.250	4.250	0.000	0.000	0.000	0.000
187	A	193	THR	0	0.046	-0.004	8.307	2.046	2.046	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.054	0.035	10.028	2.684	2.684	0.000	0.000	0.000	0.000
189	A	195	ILE	0	0.010	0.006	10.182	2.225	2.225	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.008	-0.007	12.321	1.910	1.910	0.000	0.000	0.000	0.000
191	A	197	CYS	0	-0.034	-0.002	14.246	1.898	1.898	0.000	0.000	0.000	0.000
192	A	198	VAL	0	0.034	0.014	15.194	1.263	1.263	0.000	0.000	0.000	0.000
193	A	199	CYS	0	-0.086	-0.030	15.386	1.146	1.146	0.000	0.000	0.000	0.000
194	A	200	ILE	0	0.018	0.002	17.867	0.923	0.923	0.000	0.000	0.000	0.000
195	A	201	HIS	0	-0.003	-0.006	19.915	0.773	0.773	0.000	0.000	0.000	0.000
196	A	202	LEU	0	-0.016	0.006	21.059	0.801	0.801	0.000	0.000	0.000	0.000
197	A	203	ALA	0	-0.006	-0.009	22.307	0.734	0.734	0.000	0.000	0.000	0.000
198	A	204	CYS	0	-0.056	-0.016	23.653	0.634	0.634	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.918	0.955	25.448	12.659	12.659	0.000	0.000	0.000	0.000
200	A	206	TRP	0	-0.039	-0.024	25.216	0.346	0.346	0.000	0.000	0.000	0.000
201	A	207	SER	0	-0.042	-0.045	27.823	0.413	0.413	0.000	0.000	0.000	0.000
202	A	208	ASN	0	-0.067	-0.017	30.294	0.281	0.281	0.000	0.000	0.000	0.000
203	A	209	TRP	0	0.016	0.011	27.493	0.345	0.345	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.868	-0.938	27.054	-11.987	-11.987	0.000	0.000	0.000	0.000
205	A	211	ILE	0	-0.072	-0.044	23.376	0.156	0.156	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.022	-0.018	27.185	-0.124	-0.124	0.000	0.000	0.000	0.000
207	A	213	VAL	0	0.000	0.010	26.971	-0.414	-0.414	0.000	0.000	0.000	0.000
208	A	214	SER	0	-0.016	-0.023	26.018	0.157	0.157	0.000	0.000	0.000	0.000
209	A	215	THR	0	-0.020	-0.030	28.090	0.053	0.053	0.000	0.000	0.000	0.000
210	A	216	ASP	-1	-0.806	-0.870	25.772	-11.947	-11.947	0.000	0.000	0.000	0.000
211	A	217	GLY	0	-0.016	-0.005	28.617	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.798	0.922	19.662	15.044	15.044	0.000	0.000	0.000	0.000
213	A	219	HIS	1	0.899	0.938	22.817	12.634	12.634	0.000	0.000	0.000	0.000
214	A	220	TRP	0	0.049	0.019	18.585	-1.071	-1.071	0.000	0.000	0.000	0.000
215	A	221	TRP	0	0.077	0.022	17.543	-0.366	-0.366	0.000	0.000	0.000	0.000
216	A	222	GLU	-1	-0.810	-0.898	16.765	-15.370	-15.370	0.000	0.000	0.000	0.000
217	A	223	TYR	0	-0.078	-0.052	17.976	-0.161	-0.161	0.000	0.000	0.000	0.000
218	A	224	VAL	0	-0.064	-0.027	13.050	-0.572	-0.572	0.000	0.000	0.000	0.000
219	A	225	ASP	-1	-0.779	-0.871	10.608	-29.529	-29.529	0.000	0.000	0.000	0.000
220	A	226	PRO	0	-0.027	-0.006	11.758	1.402	1.402	0.000	0.000	0.000	0.000
221	A	227	THR	0	-0.088	-0.067	12.113	0.655	0.655	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.025	0.000	13.867	0.611	0.611	0.000	0.000	0.000	0.000
223	A	229	THR	0	0.002	-0.013	16.306	0.462	0.462	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.032	0.014	19.838	-0.405	-0.405	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.823	-0.911	22.282	-13.234	-13.234	0.000	0.000	0.000	0.000
226	A	232	LEU	0	0.043	0.028	14.436	-0.097	-0.097	0.000	0.000	0.000	0.000
227	A	233	LEU	0	-0.005	-0.003	17.063	-0.545	-0.545	0.000	0.000	0.000	0.000
228	A	234	ASP	-1	-0.817	-0.879	19.469	-12.401	-12.401	0.000	0.000	0.000	0.000
229	A	235	GLU	-1	-0.960	-0.972	19.123	-15.209	-15.209	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.015	0.001	14.162	0.034	0.034	0.000	0.000	0.000	0.000
231	A	237	THR	0	-0.051	-0.047	18.247	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	238	HIS	0	-0.025	-0.008	20.866	0.352	0.352	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.878	-0.947	17.218	-16.630	-16.630	0.000	0.000	0.000	0.000
234	A	240	PHE	0	-0.039	-0.030	18.260	0.098	0.098	0.000	0.000	0.000	0.000
235	A	241	LEU	0	0.012	-0.005	19.963	0.341	0.341	0.000	0.000	0.000	0.000
236	A	242	GLN	0	0.060	0.024	23.496	0.095	0.095	0.000	0.000	0.000	0.000
237	A	243	ILE	0	-0.010	0.000	18.338	0.343	0.343	0.000	0.000	0.000	0.000
238	A	244	LEU	0	-0.055	-0.018	21.755	0.279	0.279	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.970	-0.982	24.511	-10.058	-10.058	0.000	0.000	0.000	0.000
240	A	246	LYS	1	0.819	0.896	24.977	11.965	11.965	0.000	0.000	0.000	0.000
241	A	247	THR	0	-0.040	-0.013	23.505	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.088	0.043	26.115	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	249	ASN	0	0.007	-0.023	29.230	0.181	0.181	0.000	0.000	0.000	0.000
244	A	250	ARG	1	0.783	0.878	20.362	13.744	13.744	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.063	0.049	26.360	0.017	0.017	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.887	0.937	27.831	9.133	9.133	0.000	0.000	0.000	0.000
247	A	253	LYS	1	0.940	0.966	27.214	11.027	11.027	0.000	0.000	0.000	0.000
248	A	254	ILE	0	0.030	0.024	23.209	0.090	0.090	0.000	0.000	0.000	0.000
249	A	255	ARG	1	0.953	0.971	27.306	9.662	9.662	0.000	0.000	0.000	0.000
250	A	256	ASN	0	0.007	0.005	30.846	0.326	0.326	0.000	0.000	0.000	0.000
251	A	257	TRP	0	-0.001	0.008	26.087	0.118	0.118	0.000	0.000	0.000	0.000
252	A	258	ARG	1	0.876	0.931	28.532	10.885	10.885	0.000	0.000	0.000	0.000
253	A	259	ALA	0	-0.036	-0.023	30.890	0.187	0.187	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.077	-0.037	32.232	0.000	0.000	0.000	0.000	0.000	0.000
255	A	261	GLN	0	-0.008	0.009	27.683	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	ALA	-1	-0.932	-0.940	32.595	-8.516	-8.516	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)