FMO DATABASE

FMODB ID: QK6RY

Calculation Name: 1VCV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VCV

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZXK7

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2736170.408687
FMO2-HF: Nuclear repulsion	2651398.071757
FMO2-HF: Total energy	-84772.33693
FMO2-MP2: Total energy	-85024.097388

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.
-98.544	-87.233	30.255	-16.357	-25.209	-0.171

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 : 0.787 / q_NPA : 0.893

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	HIS	0	0.016	0.008	3.515	13.204	14.974	-0.009	-0.752	-1.009	0.000
4	A	4	LEU	0	-0.027	0.002	2.531	4.767	6.335	0.689	-0.585	-1.672	-0.002
5	A	5	VAL	0	-0.025	-0.007	4.237	6.235	6.450	-0.001	-0.027	-0.186	0.000
195	A	196	ARG	1	1.006	1.001	2.604	32.315	32.943	1.377	-0.455	-1.550	-0.001
196	A	197	GLU	-1	-0.863	-0.935	2.510	-33.285	-32.162	1.173	-0.736	-1.561	-0.017
197	A	198	GLN	0	0.001	0.006	5.267	-0.325	-0.264	-0.001	-0.003	-0.057	0.000
198	A	199	ALA	0	0.012	0.008	2.802	0.669	-0.546	3.614	-0.590	-1.808	0.003
199	A	200	LYS	1	0.842	0.895	2.454	29.685	31.431	2.791	-1.297	-3.240	-0.007
200	A	201	ALA	0	0.032	0.017	3.673	1.419	0.669	0.046	1.013	-0.309	-0.001
202	A	203	VAL	0	-0.017	-0.011	2.927	-0.313	0.572	0.237	-0.224	-0.898	-0.001
203	A	204	ASP	-1	-0.839	-0.898	6.191	-28.881	-28.866	-0.001	-0.003	-0.010	0.000
209	A	210	GLU	-1	-0.837	-0.926	1.875	-140.949	-139.836	18.188	-10.742	-8.560	-0.131
216	A	217	LEU	0	0.005	-0.004	3.020	1.274	2.044	0.271	-0.174	-0.867	0.000
224	A	225	LEU	0	-0.113	-0.069	2.122	-1.443	-0.548	1.578	-0.494	-1.979	-0.001
225	A	226	LEU	-1	-0.931	-0.947	2.935	-51.515	-49.028	0.303	-1.288	-1.503	-0.013
6	A	6	ASP	-1	-0.693	-0.814	6.735	-22.597	-22.597	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.003	-0.007	10.325	1.022	1.022	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.021	-0.016	11.216	1.556	1.556	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.011	-0.002	14.069	0.308	0.308	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.007	0.006	16.786	0.498	0.498	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.888	0.964	19.555	13.987	13.987	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.015	0.002	22.261	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.025	0.004	22.748	0.235	0.235	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.041	0.010	20.655	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.020	-0.009	24.239	0.337	0.337	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.047	0.009	24.598	-0.501	-0.501	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.875	-0.933	24.930	-11.385	-11.385	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.842	-0.898	21.483	-13.056	-13.056	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.014	0.005	20.477	-0.890	-0.890	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.026	0.008	20.498	-0.788	-0.788	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.021	-0.007	20.524	-0.523	-0.523	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.006	-0.006	16.647	-0.858	-0.858	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.004	-0.010	16.000	-1.232	-1.232	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.921	0.956	17.321	13.362	13.362	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.903	0.940	12.611	20.371	20.371	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	-0.004	12.581	-1.935	-1.935	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.738	-0.869	12.407	-21.862	-21.862	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.990	-0.984	13.331	-20.690	-20.690	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.008	0.005	9.045	-1.001	-1.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.034	-0.005	8.337	-4.321	-4.321	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.057	-0.026	7.900	-3.742	-3.742	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.019	0.000	8.209	2.171	2.171	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.025	-0.021	9.840	2.981	2.981	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.022	-0.014	11.901	-1.470	-1.470	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.098	-0.041	14.511	1.362	1.362	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.064	0.025	16.250	0.141	0.141	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.035	-0.006	19.621	0.190	0.190	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.019	-0.002	22.990	0.070	0.070	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.005	0.007	25.404	0.088	0.088	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.025	-0.045	23.330	0.313	0.313	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.021	0.019	23.430	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.002	-0.010	24.466	-0.232	-0.232	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.006	0.007	25.347	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.016	0.006	19.976	-0.242	-0.242	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.816	0.900	20.058	14.244	14.244	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.021	-0.014	23.125	-0.346	-0.346	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.057	-0.018	20.939	0.040	0.040	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.076	-0.011	17.010	-0.749	-0.749	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.877	0.930	17.760	17.673	17.673	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.915	0.959	10.789	25.561	25.561	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.034	-0.009	11.944	-0.476	-0.476	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.922	0.953	13.953	21.984	21.984	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.009	0.000	16.051	-0.511	-0.511	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.020	0.010	17.829	0.386	0.386	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.020	0.002	19.205	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.022	-0.003	21.537	0.553	0.553	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.784	-0.890	24.810	-10.363	-10.363	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.026	0.038	19.675	-0.190	-0.190	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.016	-0.015	22.972	0.252	0.252	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.025	-0.021	24.405	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.003	0.023	27.190	0.087	0.087	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.029	-0.028	28.007	0.228	0.228	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.024	-0.002	30.701	0.346	0.346	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.039	0.006	33.296	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.031	-0.006	33.232	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.003	-0.001	34.004	-0.166	-0.166	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.017	-0.014	34.528	0.052	0.052	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.694	0.816	27.084	10.316	10.316	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.026	0.008	30.157	-0.306	-0.306	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.024	0.015	31.653	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.060	-0.022	27.919	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.019	-0.001	25.922	-0.249	-0.249	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.026	0.021	27.770	-0.315	-0.315	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.958	0.974	30.051	9.049	9.049	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.050	-0.027	24.864	-0.172	-0.172	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.006	0.015	25.665	-0.475	-0.475	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.893	-0.931	26.744	-9.932	-9.932	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.039	-0.025	25.953	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.012	-0.008	21.829	-0.486	-0.486	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.831	-0.897	18.570	-15.743	-15.743	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.790	-0.873	14.711	-21.566	-21.566	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.006	0.003	19.093	0.228	0.228	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.731	-0.853	16.048	-18.537	-18.537	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.014	0.006	19.345	0.433	0.433	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.020	0.007	22.233	-0.359	-0.359	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.060	0.037	23.700	0.478	0.478	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.026	0.016	25.564	0.085	0.085	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.050	0.020	24.956	0.301	0.301	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.041	0.021	28.742	0.174	0.174	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.002	0.005	32.239	0.237	0.237	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.009	-0.004	27.636	0.191	0.191	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.791	0.877	28.963	10.026	10.026	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.051	-0.023	32.406	0.300	0.300	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.791	0.872	32.093	9.295	9.295	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.930	0.987	34.844	7.820	7.820	0.000	0.000	0.000	0.000
96	A	97	TRP	0	0.055	0.017	29.042	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.020	-0.014	33.997	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.918	-0.973	35.900	-7.934	-7.934	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.016	0.006	29.465	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.986	0.993	30.811	8.659	8.659	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.960	0.988	32.092	7.892	7.892	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.786	-0.842	29.941	-10.028	-10.028	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.044	0.010	25.792	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.030	0.018	28.358	-0.270	-0.270	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.042	-0.027	30.513	0.024	0.024	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.065	-0.041	26.845	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.011	-0.003	24.387	-0.292	-0.292	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.030	0.023	26.710	-0.180	-0.180	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.051	-0.033	29.687	0.047	0.047	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.004	-0.002	24.804	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.003	0.004	26.231	-0.341	-0.341	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.010	-0.005	25.271	0.033	0.033	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.811	0.920	22.201	12.507	12.507	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.027	-0.011	16.005	0.137	0.137	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.017	0.008	19.423	-0.177	-0.177	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.772	0.864	13.585	19.762	19.762	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.031	0.018	18.242	0.385	0.385	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.055	-0.035	18.352	-0.547	-0.547	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.023	-0.002	19.157	0.811	0.811	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.773	-0.851	20.408	-12.925	-12.925	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.750	-0.855	17.980	-13.261	-13.261	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.032	-0.002	19.658	0.452	0.452	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.031	0.018	22.360	0.446	0.446	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.009	0.026	23.068	0.513	0.513	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.959	0.990	25.520	9.368	9.368	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.775	-0.887	25.349	-11.672	-11.672	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.857	-0.933	27.361	-9.529	-9.529	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.824	-0.883	27.831	-9.701	-9.701	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.780	0.866	21.950	12.105	12.105	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.019	0.010	22.173	-0.467	-0.467	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.006	0.003	25.624	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.012	-0.011	24.390	0.120	0.120	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.057	-0.080	20.302	-0.270	-0.270	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.774	-0.848	23.635	-11.225	-11.225	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.010	0.002	26.669	0.072	0.072	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.022	-0.015	21.149	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.009	0.001	23.722	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.946	-0.974	24.718	-9.515	-9.515	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.063	-0.037	26.199	0.226	0.226	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.006	0.009	25.248	0.010	0.010	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.041	-0.012	21.239	-0.242	-0.242	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.060	0.036	17.539	-0.267	-0.267	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.037	-0.024	11.589	-0.793	-0.793	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.018	0.036	16.395	0.949	0.949	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.821	0.915	14.402	16.174	16.174	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.015	0.002	14.245	0.846	0.846	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.011	-0.008	15.916	0.991	0.991	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.011	-0.058	16.986	-0.830	-0.830	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.031	-0.013	17.498	-0.488	-0.488	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.074	-0.062	18.091	0.212	0.212	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.010	0.030	21.475	0.500	0.500	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.857	-0.933	23.367	-9.651	-9.651	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.912	-0.978	24.090	-10.637	-10.637	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.082	0.046	25.569	0.075	0.075	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.049	-0.034	28.144	0.184	0.184	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.024	0.005	23.792	0.077	0.077	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.015	0.017	25.920	0.040	0.040	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.866	0.922	27.499	9.142	9.142	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.055	-0.012	27.140	0.244	0.244	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.019	0.007	27.055	0.016	0.016	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.086	-0.056	21.919	-0.502	-0.502	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.028	0.020	18.796	0.271	0.271	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.037	0.002	19.216	-0.131	-0.131	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.043	-0.019	14.945	-0.966	-0.966	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.010	-0.024	11.866	0.282	0.282	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.049	-0.050	12.827	-0.279	-0.279	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.055	0.018	10.296	-0.265	-0.265	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.789	-0.874	12.109	-16.099	-16.099	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.888	0.961	15.524	13.938	13.938	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.026	-0.011	11.404	0.197	0.197	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.026	0.008	13.440	0.111	0.111	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.058	-0.022	15.022	0.592	0.592	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.005	-0.001	15.442	0.402	0.402	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.024	0.013	13.632	0.309	0.309	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.890	0.970	15.729	14.548	14.548	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.056	0.014	18.978	0.316	0.316	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.004	-0.011	16.469	0.417	0.417	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.848	0.931	15.332	18.075	18.075	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.928	-0.974	19.972	-12.582	-12.582	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.830	0.936	23.115	11.465	11.465	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.002	0.014	22.982	0.301	0.301	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.070	-0.063	21.393	0.064	0.064	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.914	0.940	20.000	13.682	13.682	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.028	0.029	18.120	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.027	0.013	13.921	-0.465	-0.465	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.032	-0.020	11.667	1.196	1.196	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.739	0.838	10.557	19.228	19.228	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.006	0.028	9.435	2.145	2.145	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.028	0.004	10.265	-1.674	-1.674	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.059	0.058	12.425	1.096	1.096	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.049	0.012	13.292	-0.274	-0.274	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.039	-0.009	6.887	0.010	0.010	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.944	0.978	9.005	18.365	18.365	0.000	0.000	0.000	0.000
194	A	195	THR	0	0.021	0.002	6.718	0.480	0.480	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.009	-0.012	6.370	1.714	1.714	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.036	-0.013	8.609	1.538	1.538	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.027	-0.013	8.474	1.628	1.628	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.004	0.003	11.051	1.318	1.318	0.000	0.000	0.000	0.000
207	A	208	TRP	0	-0.026	-0.033	10.812	1.229	1.229	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.038	0.033	7.977	-0.181	-0.181	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.811	-0.899	5.480	-27.205	-27.205	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.033	0.000	6.664	1.736	1.736	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.030	-0.002	8.603	2.380	2.380	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.857	0.937	10.778	21.128	21.128	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.017	-0.006	6.477	1.603	1.603	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.711	0.804	7.471	23.952	23.952	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.002	0.001	7.150	-0.449	-0.449	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.031	-0.039	7.057	1.228	1.228	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.023	0.011	10.059	-0.246	-0.246	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.028	-0.014	9.066	1.510	1.510	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.000	0.004	7.266	-1.642	-1.642	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.703	-0.862	6.882	-27.339	-27.339	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.033	0.000	7.607	-0.383	-0.383	0.000	0.000	0.000	0.000

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