FMO DATABASE

FMODB ID: 7NJ9K

Calculation Name: 2VX2-G-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VX2

Chain ID: G

ChEMBL ID:

UniProt ID: Q96DC8

Base Structure: X-ray

Registration Date: 2025-10-04

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3039501.294402
FMO2-HF: Nuclear repulsion	2942671.100964
FMO2-HF: Total energy	-96830.193438
FMO2-MP2: Total energy	-97109.670767

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:46:ARG)

Summations of interaction energy for fragment #1(A:46:ARG)

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.
-127.526	-129.134	50.829	-23.746	-25.474	-0.259

Interaction energy analysis for fragmet #1(A:46:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.591 / q_NPA : 1.769

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	48	THR	0	0.064	0.033	2.031	6.189	10.739	1.498	-2.433	-3.615	-0.013
4	A	49	SER	0	-0.049	-0.026	2.577	-26.390	-22.960	2.322	-2.624	-3.127	-0.033
5	A	50	ALA	0	0.067	0.042	3.629	7.921	8.202	0.000	-0.045	-0.236	0.000
6	A	51	ARG	1	0.840	0.913	5.308	64.476	64.554	-0.001	0.000	-0.076	0.000
32	A	77	SER	0	-0.035	-0.028	1.907	-21.848	-22.260	9.250	-4.025	-4.813	-0.045
33	A	78	LEU	0	0.057	0.027	1.903	-26.563	-27.947	7.981	-3.357	-3.240	-0.055
34	A	79	GLN	0	0.012	0.003	4.636	4.133	4.212	-0.001	-0.004	-0.074	0.000
35	A	80	SER	0	-0.010	0.001	2.380	5.909	6.443	1.060	-0.533	-1.061	0.002
36	A	81	ASP	-1	-0.782	-0.860	1.757	-167.344	-176.339	28.679	-10.667	-9.018	-0.114
37	A	82	ILE	0	-0.009	0.006	3.266	11.258	11.489	0.041	-0.058	-0.214	-0.001
7	A	52	GLN	0	0.047	0.011	8.085	-2.747	-2.747	0.000	0.000	0.000	0.000
8	A	53	LEU	0	0.016	0.013	10.749	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	54	ASP	-1	-0.875	-0.932	14.492	-28.674	-28.674	0.000	0.000	0.000	0.000
10	A	55	GLY	0	0.035	0.013	15.196	1.061	1.061	0.000	0.000	0.000	0.000
11	A	56	ILE	0	-0.016	-0.009	14.081	-0.624	-0.624	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.769	0.866	6.950	52.483	52.483	0.000	0.000	0.000	0.000
13	A	58	ASN	0	0.008	0.010	9.923	-0.259	-0.259	0.000	0.000	0.000	0.000
14	A	59	ILE	0	-0.005	-0.012	5.465	-6.150	-6.150	0.000	0.000	0.000	0.000
15	A	60	VAL	0	0.037	0.038	7.580	4.826	4.826	0.000	0.000	0.000	0.000
16	A	61	LEU	0	-0.003	-0.007	7.029	-12.277	-12.277	0.000	0.000	0.000	0.000
17	A	62	SER	0	0.000	-0.014	5.429	5.893	5.893	0.000	0.000	0.000	0.000
18	A	63	ASN	0	-0.035	-0.030	6.032	-5.872	-5.872	0.000	0.000	0.000	0.000
19	A	64	PRO	0	0.090	0.046	8.134	4.558	4.558	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.940	0.973	9.806	46.798	46.798	0.000	0.000	0.000	0.000
21	A	66	LYS	1	0.807	0.892	10.947	44.252	44.252	0.000	0.000	0.000	0.000
22	A	67	ARG	1	0.987	0.990	12.394	31.984	31.984	0.000	0.000	0.000	0.000
23	A	68	ASN	0	0.033	0.008	10.147	-3.958	-3.958	0.000	0.000	0.000	0.000
24	A	69	THR	0	-0.016	0.016	11.425	0.720	0.720	0.000	0.000	0.000	0.000
25	A	70	LEU	0	-0.007	-0.013	10.567	-4.962	-4.962	0.000	0.000	0.000	0.000
26	A	71	SER	0	0.032	0.013	9.458	1.790	1.790	0.000	0.000	0.000	0.000
27	A	72	LEU	0	0.026	0.007	10.509	-4.122	-4.122	0.000	0.000	0.000	0.000
28	A	73	ALA	0	-0.011	-0.009	6.643	-3.581	-3.581	0.000	0.000	0.000	0.000
29	A	74	MET	0	-0.050	-0.007	6.020	-14.002	-14.002	0.000	0.000	0.000	0.000
30	A	75	LEU	0	0.008	0.003	6.218	-6.204	-6.204	0.000	0.000	0.000	0.000
31	A	76	LYS	1	0.853	0.902	6.532	44.951	44.951	0.000	0.000	0.000	0.000
38	A	83	LEU	0	0.003	0.000	6.539	5.359	5.359	0.000	0.000	0.000	0.000
39	A	84	HIS	1	0.833	0.930	5.368	59.432	59.432	0.000	0.000	0.000	0.000
40	A	85	ASP	-1	-0.827	-0.919	7.278	-44.755	-44.755	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.034	0.025	10.788	1.680	1.680	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.863	-0.934	11.946	-30.486	-30.486	0.000	0.000	0.000	0.000
43	A	88	SER	0	-0.037	-0.010	13.841	2.505	2.505	0.000	0.000	0.000	0.000
44	A	89	ASN	0	0.058	0.001	15.682	-0.747	-0.747	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.873	-0.904	14.247	-33.938	-33.938	0.000	0.000	0.000	0.000
46	A	91	LEU	0	-0.051	0.000	11.335	0.126	0.126	0.000	0.000	0.000	0.000
47	A	92	LYS	1	0.859	0.921	14.632	30.314	30.314	0.000	0.000	0.000	0.000
48	A	93	VAL	0	-0.001	0.001	15.284	1.157	1.157	0.000	0.000	0.000	0.000
49	A	94	ILE	0	-0.008	0.007	9.245	-2.603	-2.603	0.000	0.000	0.000	0.000
50	A	95	ILE	0	-0.008	0.003	12.155	2.385	2.385	0.000	0.000	0.000	0.000
51	A	96	ILE	0	0.001	-0.004	9.705	-4.616	-4.616	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.030	0.004	11.392	3.228	3.228	0.000	0.000	0.000	0.000
53	A	98	ALA	0	-0.039	-0.020	11.289	-4.142	-4.142	0.000	0.000	0.000	0.000
54	A	99	GLU	-1	-0.854	-0.904	10.477	-41.512	-41.512	0.000	0.000	0.000	0.000
55	A	100	GLY	0	-0.013	-0.016	12.547	-0.943	-0.943	0.000	0.000	0.000	0.000
56	A	101	PRO	0	0.004	0.002	15.061	0.009	0.009	0.000	0.000	0.000	0.000
57	A	102	VAL	0	-0.028	-0.020	16.410	1.872	1.872	0.000	0.000	0.000	0.000
58	A	103	PHE	0	0.014	0.029	14.082	-2.965	-2.965	0.000	0.000	0.000	0.000
59	A	104	SER	0	0.020	-0.030	13.020	-2.523	-2.523	0.000	0.000	0.000	0.000
60	A	105	SER	0	0.017	0.010	14.773	1.854	1.854	0.000	0.000	0.000	0.000
61	A	106	GLY	0	-0.007	0.017	15.607	2.006	2.006	0.000	0.000	0.000	0.000
62	A	107	HIS	0	-0.016	-0.024	14.962	-0.705	-0.705	0.000	0.000	0.000	0.000
63	A	108	ASP	-1	-0.810	-0.892	13.287	-39.309	-39.309	0.000	0.000	0.000	0.000
64	A	109	LEU	0	0.066	0.020	15.649	0.443	0.443	0.000	0.000	0.000	0.000
65	A	110	LYS	1	0.965	0.994	15.611	35.485	35.485	0.000	0.000	0.000	0.000
66	A	111	GLU	-1	-0.795	-0.880	13.087	-42.831	-42.831	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.015	-0.012	17.404	0.594	0.594	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.010	0.000	20.794	1.534	1.534	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.927	-0.970	22.987	-21.150	-21.150	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.948	-0.972	22.533	-25.417	-25.417	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.089	-0.031	17.979	-1.901	-1.901	0.000	0.000	0.000	0.000
72	A	117	GLY	0	0.054	0.035	21.546	-0.388	-0.388	0.000	0.000	0.000	0.000
73	A	118	ARG	1	0.974	0.966	22.773	20.678	20.678	0.000	0.000	0.000	0.000
74	A	119	ASP	-1	-0.901	-0.946	22.703	-24.549	-24.549	0.000	0.000	0.000	0.000
75	A	120	TYR	0	-0.033	-0.032	13.603	-1.656	-1.656	0.000	0.000	0.000	0.000
76	A	121	HIS	0	-0.016	-0.012	18.293	-1.099	-1.099	0.000	0.000	0.000	0.000
77	A	122	ALA	0	0.001	0.006	19.305	-0.830	-0.830	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.767	-0.857	13.784	-39.544	-39.544	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.007	0.002	14.568	-2.216	-2.216	0.000	0.000	0.000	0.000
80	A	125	PHE	0	0.020	-0.002	14.965	-1.416	-1.416	0.000	0.000	0.000	0.000
81	A	126	GLN	0	0.003	0.019	16.613	0.340	0.340	0.000	0.000	0.000	0.000
82	A	127	THR	0	-0.030	-0.031	10.344	-1.465	-1.465	0.000	0.000	0.000	0.000
83	A	128	CYS	0	-0.049	-0.017	12.155	-2.377	-2.377	0.000	0.000	0.000	0.000
84	A	129	SER	0	0.000	-0.018	13.696	0.228	0.228	0.000	0.000	0.000	0.000
85	A	130	LYS	1	0.860	0.920	11.609	40.365	40.365	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.012	-0.008	8.583	-0.656	-0.656	0.000	0.000	0.000	0.000
87	A	132	MET	0	0.019	0.025	11.496	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	133	MET	0	0.002	0.002	14.592	1.366	1.366	0.000	0.000	0.000	0.000
89	A	134	HIS	0	0.011	0.021	11.575	0.385	0.385	0.000	0.000	0.000	0.000
90	A	135	ILE	0	0.024	0.018	11.256	-0.380	-0.380	0.000	0.000	0.000	0.000
91	A	136	ARG	1	0.985	1.000	13.787	26.245	26.245	0.000	0.000	0.000	0.000
92	A	137	ASN	0	-0.078	-0.058	16.772	2.330	2.330	0.000	0.000	0.000	0.000
93	A	138	HIS	0	-0.042	-0.007	10.282	2.118	2.118	0.000	0.000	0.000	0.000
94	A	139	PRO	0	0.024	0.014	14.100	1.349	1.349	0.000	0.000	0.000	0.000
95	A	140	VAL	0	0.005	0.024	13.902	1.682	1.682	0.000	0.000	0.000	0.000
96	A	141	PRO	0	0.004	-0.006	15.846	-0.900	-0.900	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.010	-0.013	12.521	-1.817	-1.817	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.012	-0.009	14.896	1.821	1.821	0.000	0.000	0.000	0.000
99	A	144	ALA	0	0.020	0.011	14.941	-2.504	-2.504	0.000	0.000	0.000	0.000
100	A	145	MET	0	-0.025	-0.011	15.643	1.340	1.340	0.000	0.000	0.000	0.000
101	A	146	VAL	0	-0.023	-0.027	16.619	-2.260	-2.260	0.000	0.000	0.000	0.000
102	A	147	ASN	0	-0.005	-0.015	18.202	2.821	2.821	0.000	0.000	0.000	0.000
103	A	148	GLY	0	0.017	0.021	19.127	-1.060	-1.060	0.000	0.000	0.000	0.000
104	A	149	LEU	0	-0.031	-0.013	20.280	0.411	0.411	0.000	0.000	0.000	0.000
105	A	150	ALA	0	0.008	-0.005	18.523	-2.345	-2.345	0.000	0.000	0.000	0.000
106	A	151	THR	0	-0.013	-0.014	18.827	1.613	1.613	0.000	0.000	0.000	0.000
107	A	152	ALA	0	0.076	0.029	18.893	-1.882	-1.882	0.000	0.000	0.000	0.000
108	A	153	ALA	0	-0.030	-0.015	15.870	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	154	GLY	0	-0.002	-0.008	15.435	-1.660	-1.660	0.000	0.000	0.000	0.000
110	A	155	CYS	0	-0.023	-0.001	16.478	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	156	GLN	0	0.029	0.003	17.294	0.206	0.206	0.000	0.000	0.000	0.000
112	A	157	LEU	0	-0.026	-0.003	11.392	0.061	0.061	0.000	0.000	0.000	0.000
113	A	158	VAL	0	0.001	0.004	15.395	-0.297	-0.297	0.000	0.000	0.000	0.000
114	A	159	ALA	0	0.011	0.004	17.921	0.607	0.607	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.056	-0.042	16.078	1.231	1.231	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.101	-0.032	15.147	-1.699	-1.699	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.732	-0.827	17.310	-28.801	-28.801	0.000	0.000	0.000	0.000
118	A	163	ILE	0	-0.029	-0.012	18.938	1.572	1.572	0.000	0.000	0.000	0.000
119	A	164	ALA	0	0.028	0.023	18.868	-1.836	-1.836	0.000	0.000	0.000	0.000
120	A	165	VAL	0	-0.007	-0.009	20.093	1.766	1.766	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.021	0.015	20.634	-1.610	-1.610	0.000	0.000	0.000	0.000
122	A	167	SER	0	0.029	0.004	22.937	1.126	1.126	0.000	0.000	0.000	0.000
123	A	168	ASP	-1	-0.808	-0.919	24.856	-22.518	-22.518	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.834	0.916	25.997	24.147	24.147	0.000	0.000	0.000	0.000
125	A	170	SER	0	-0.032	-0.001	22.791	-0.987	-0.987	0.000	0.000	0.000	0.000
126	A	171	SER	0	-0.039	-0.020	23.432	1.124	1.124	0.000	0.000	0.000	0.000
127	A	172	PHE	0	0.030	0.003	20.966	-1.628	-1.628	0.000	0.000	0.000	0.000
128	A	173	ALA	0	0.039	0.025	23.400	1.087	1.087	0.000	0.000	0.000	0.000
129	A	174	THR	0	-0.019	-0.037	23.364	-1.441	-1.441	0.000	0.000	0.000	0.000
130	A	175	PRO	0	0.048	0.015	23.274	0.682	0.682	0.000	0.000	0.000	0.000
131	A	176	GLY	0	0.072	-0.004	24.866	0.323	0.323	0.000	0.000	0.000	0.000
132	A	177	VAL	0	-0.015	-0.011	25.564	0.191	0.191	0.000	0.000	0.000	0.000
133	A	178	ASN	0	-0.013	-0.001	28.098	0.931	0.931	0.000	0.000	0.000	0.000
134	A	179	VAL	0	-0.086	-0.041	23.849	-0.104	-0.104	0.000	0.000	0.000	0.000
135	A	180	GLY	0	0.003	0.011	27.216	-0.252	-0.252	0.000	0.000	0.000	0.000
136	A	181	LEU	0	-0.038	-0.013	22.517	0.186	0.186	0.000	0.000	0.000	0.000
137	A	182	PHE	0	0.029	0.013	25.778	-0.739	-0.739	0.000	0.000	0.000	0.000
138	A	183	CYS	-1	-0.788	-0.827	23.814	-26.601	-26.601	0.000	0.000	0.000	0.000
139	A	184	SER	0	-0.036	-0.028	24.708	0.424	0.424	0.000	0.000	0.000	0.000
140	A	185	THR	0	0.003	-0.009	19.740	0.666	0.666	0.000	0.000	0.000	0.000
141	A	186	PRO	0	-0.007	-0.013	20.064	-0.122	-0.122	0.000	0.000	0.000	0.000
142	A	187	GLY	0	0.059	0.041	21.713	0.297	0.297	0.000	0.000	0.000	0.000
143	A	188	VAL	0	-0.073	-0.029	22.385	0.791	0.791	0.000	0.000	0.000	0.000
144	A	189	ALA	0	0.024	0.019	20.464	0.501	0.501	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.066	0.028	22.590	0.587	0.587	0.000	0.000	0.000	0.000
146	A	191	ALA	0	-0.037	-0.025	25.121	0.701	0.701	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.790	0.881	24.886	22.748	22.748	0.000	0.000	0.000	0.000
148	A	193	ALA	0	0.006	0.025	24.292	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	194	VAL	0	0.024	0.022	26.442	0.377	0.377	0.000	0.000	0.000	0.000
150	A	195	PRO	0	0.006	0.004	29.551	0.303	0.303	0.000	0.000	0.000	0.000
151	A	196	ARG	1	0.973	0.962	32.756	16.899	16.899	0.000	0.000	0.000	0.000
152	A	197	LYS	1	0.954	0.975	33.837	15.447	15.447	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.104	0.067	30.691	0.059	0.059	0.000	0.000	0.000	0.000
154	A	199	ALA	0	0.009	0.004	29.386	-0.365	-0.365	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.040	-0.031	30.267	-0.291	-0.291	0.000	0.000	0.000	0.000
156	A	201	GLU	-1	-0.913	-0.937	32.877	-17.580	-17.580	0.000	0.000	0.000	0.000
157	A	202	MET	0	0.003	0.021	26.155	-0.108	-0.108	0.000	0.000	0.000	0.000
158	A	203	LEU	0	-0.061	-0.027	26.419	-0.483	-0.483	0.000	0.000	0.000	0.000
159	A	204	PHE	0	-0.040	-0.030	29.836	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	205	THR	0	0.011	0.002	32.826	0.024	0.024	0.000	0.000	0.000	0.000
161	A	206	GLY	0	-0.039	-0.011	28.729	-0.149	-0.149	0.000	0.000	0.000	0.000
162	A	207	GLU	-1	-0.936	-0.978	28.297	-19.356	-19.356	0.000	0.000	0.000	0.000
163	A	208	PRO	0	-0.090	-0.055	26.878	-0.461	-0.461	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.044	0.030	27.501	0.641	0.641	0.000	0.000	0.000	0.000
165	A	210	SER	0	-0.018	-0.060	27.690	-1.187	-1.187	0.000	0.000	0.000	0.000
166	A	211	ALA	0	0.023	0.004	26.402	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	212	GLN	0	0.001	-0.013	27.735	-0.186	-0.186	0.000	0.000	0.000	0.000
168	A	213	GLU	-1	-0.786	-0.860	31.015	-19.354	-19.354	0.000	0.000	0.000	0.000
169	A	214	ALA	0	0.001	-0.008	25.992	0.184	0.184	0.000	0.000	0.000	0.000
170	A	215	LEU	0	-0.046	-0.019	27.948	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.062	-0.022	29.178	0.314	0.314	0.000	0.000	0.000	0.000
172	A	217	HIS	0	-0.010	-0.016	30.667	0.508	0.508	0.000	0.000	0.000	0.000
173	A	218	GLY	0	0.024	0.016	28.690	0.025	0.025	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.044	-0.011	22.476	-0.575	-0.575	0.000	0.000	0.000	0.000
175	A	220	LEU	0	-0.032	-0.017	22.509	-1.410	-1.410	0.000	0.000	0.000	0.000
176	A	221	SER	0	0.022	0.015	23.806	0.552	0.552	0.000	0.000	0.000	0.000
177	A	222	LYS	1	0.848	0.907	24.885	22.517	22.517	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.005	0.015	25.183	-0.973	-0.973	0.000	0.000	0.000	0.000
179	A	224	VAL	0	0.008	0.028	25.606	0.791	0.791	0.000	0.000	0.000	0.000
180	A	225	PRO	0	0.058	0.024	27.508	-0.705	-0.705	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.852	-0.925	22.724	-27.305	-27.305	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.037	-0.011	24.292	-0.922	-0.922	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.847	-0.923	25.638	-21.699	-21.699	0.000	0.000	0.000	0.000
184	A	229	LEU	0	-0.011	-0.005	20.465	-0.412	-0.412	0.000	0.000	0.000	0.000
185	A	230	GLN	0	0.021	0.009	17.387	-1.332	-1.332	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.906	-0.954	21.048	-23.864	-23.864	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.763	-0.857	23.784	-22.737	-22.737	0.000	0.000	0.000	0.000
188	A	233	THR	0	-0.026	-0.038	17.522	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	234	MET	0	0.008	-0.003	17.476	-0.894	-0.894	0.000	0.000	0.000	0.000
190	A	235	ARG	1	0.790	0.880	20.513	23.160	23.160	0.000	0.000	0.000	0.000
191	A	236	ILE	0	-0.056	-0.024	21.185	0.748	0.748	0.000	0.000	0.000	0.000
192	A	237	ALA	0	0.036	0.009	17.537	0.332	0.332	0.000	0.000	0.000	0.000
193	A	238	ARG	1	0.984	0.983	19.562	23.499	23.499	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.950	0.988	21.769	21.520	21.520	0.000	0.000	0.000	0.000
195	A	240	ILE	0	-0.002	0.008	19.029	0.718	0.718	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.013	0.002	19.107	0.252	0.252	0.000	0.000	0.000	0.000
197	A	242	SER	0	-0.102	-0.051	20.796	0.661	0.661	0.000	0.000	0.000	0.000
198	A	243	LEU	0	-0.027	-0.006	23.728	1.160	1.160	0.000	0.000	0.000	0.000
199	A	244	SER	0	-0.001	-0.026	23.796	-0.880	-0.880	0.000	0.000	0.000	0.000
200	A	245	ARG	1	0.886	0.936	15.540	30.767	30.767	0.000	0.000	0.000	0.000
201	A	246	PRO	0	0.000	-0.007	22.189	-0.349	-0.349	0.000	0.000	0.000	0.000
202	A	247	VAL	0	0.034	0.023	24.504	0.014	0.014	0.000	0.000	0.000	0.000
203	A	248	VAL	0	-0.001	-0.006	21.392	0.141	0.141	0.000	0.000	0.000	0.000
204	A	249	SER	0	-0.063	-0.032	19.675	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.021	0.017	21.958	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	251	GLY	0	0.026	0.018	25.391	0.574	0.574	0.000	0.000	0.000	0.000
207	A	252	LYS	1	0.736	0.861	16.472	31.778	31.778	0.000	0.000	0.000	0.000
208	A	253	ALA	0	0.014	0.001	22.430	0.142	0.142	0.000	0.000	0.000	0.000
209	A	254	THR	0	-0.059	-0.047	23.568	0.747	0.747	0.000	0.000	0.000	0.000
210	A	255	PHE	0	0.025	0.020	24.438	0.542	0.542	0.000	0.000	0.000	0.000
211	A	256	TYR	0	-0.048	-0.062	20.583	0.886	0.886	0.000	0.000	0.000	0.000
212	A	257	LYS	1	0.913	0.977	25.299	19.861	19.861	0.000	0.000	0.000	0.000
213	A	258	GLN	0	-0.004	-0.002	27.618	0.371	0.371	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.060	-0.028	26.432	0.456	0.456	0.000	0.000	0.000	0.000
215	A	260	PRO	0	-0.067	-0.032	28.327	0.287	0.287	0.000	0.000	0.000	0.000
216	A	261	GLN	0	-0.004	0.010	30.893	0.752	0.752	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.781	-0.854	34.080	-15.164	-15.164	0.000	0.000	0.000	0.000
218	A	263	LEU	0	0.022	-0.010	37.229	-0.177	-0.177	0.000	0.000	0.000	0.000
219	A	264	GLY	0	0.011	0.013	39.015	0.038	0.038	0.000	0.000	0.000	0.000
220	A	265	THR	0	-0.021	-0.044	35.069	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	266	ALA	0	-0.009	-0.002	34.348	-0.338	-0.338	0.000	0.000	0.000	0.000
222	A	267	TYR	0	0.030	0.018	35.012	-0.368	-0.368	0.000	0.000	0.000	0.000
223	A	268	TYR	0	-0.002	0.033	36.652	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	269	LEU	0	-0.012	-0.016	31.532	-0.203	-0.203	0.000	0.000	0.000	0.000
225	A	270	THR	0	-0.040	-0.037	31.858	-0.264	-0.264	0.000	0.000	0.000	0.000
226	A	271	SER	0	-0.050	-0.046	33.784	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	272	GLN	0	-0.016	-0.008	34.735	0.458	0.458	0.000	0.000	0.000	0.000
228	A	273	ALA	0	0.040	0.017	30.595	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	274	MET	0	-0.047	-0.028	32.313	-0.494	-0.494	0.000	0.000	0.000	0.000
230	A	275	VAL	0	-0.011	0.001	34.573	0.105	0.105	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.847	-0.929	31.958	-17.163	-17.163	0.000	0.000	0.000	0.000
232	A	277	ASN	0	-0.033	-0.034	30.862	-0.413	-0.413	0.000	0.000	0.000	0.000
233	A	278	LEU	0	-0.030	-0.011	32.069	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	279	ALA	0	0.026	0.032	34.280	0.339	0.339	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.044	-0.008	28.245	-0.233	-0.233	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.816	0.871	28.776	19.362	19.362	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.777	-0.860	27.576	-19.954	-19.954	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.031	0.027	31.061	0.053	0.053	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.013	-0.023	33.079	0.554	0.554	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.757	-0.842	33.065	-16.271	-16.271	0.000	0.000	0.000	0.000
241	A	286	GLY	0	0.007	0.002	33.639	0.175	0.175	0.000	0.000	0.000	0.000
242	A	287	ILE	0	-0.007	0.000	34.358	0.302	0.302	0.000	0.000	0.000	0.000
243	A	288	THR	0	-0.027	-0.019	37.766	0.535	0.535	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.034	-0.022	35.955	0.363	0.363	0.000	0.000	0.000	0.000
245	A	290	PHE	0	-0.005	0.003	37.699	0.268	0.268	0.000	0.000	0.000	0.000
246	A	291	LEU	0	-0.011	-0.003	39.230	0.355	0.355	0.000	0.000	0.000	0.000
247	A	292	GLN	0	-0.011	-0.010	41.153	0.088	0.088	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.887	0.946	41.795	13.418	13.418	0.000	0.000	0.000	0.000
249	A	294	ARG	1	0.765	0.869	35.897	15.770	15.770	0.000	0.000	0.000	0.000
250	A	295	LYS	1	0.952	0.966	32.861	17.478	17.478	0.000	0.000	0.000	0.000
251	A	296	PRO	0	0.012	-0.002	31.563	0.351	0.351	0.000	0.000	0.000	0.000
252	A	297	VAL	0	-0.081	-0.034	30.640	-0.372	-0.372	0.000	0.000	0.000	0.000
253	A	298	TRP	-1	-0.828	-0.892	26.026	-19.912	-19.912	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:46:ARG)