FMO DATABASE

FMODB ID: 65KNZ

Calculation Name: 3VUV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VUV

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IJ45

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4548765.422721
FMO2-HF: Nuclear repulsion	4422960.613629
FMO2-HF: Total energy	-125804.809092
FMO2-MP2: Total energy	-126163.727183

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:161:LYS)

Summations of interaction energy for fragment #1(A:161:LYS)

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.
59.414	61.949	0.031	-1.088	-1.479	-0.004

Interaction energy analysis for fragmet #1(A:161:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.811 / q_NPA : 1.893

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	163	PRO	0	0.069	0.040	3.408	-13.591	-11.485	0.033	-1.053	-1.087	-0.004
171	A	333	GLN	0	-0.009	0.001	4.623	-16.311	-16.132	-0.001	-0.006	-0.172	0.000
172	A	335	THR	0	-0.008	-0.006	4.379	-9.533	-9.283	-0.001	-0.029	-0.220	0.000
4	A	164	THR	0	0.050	0.027	6.170	-0.911	-0.911	0.000	0.000	0.000	0.000
5	A	165	GLU	-1	-0.888	-0.956	7.802	-43.749	-43.749	0.000	0.000	0.000	0.000
6	A	166	GLU	-1	-1.015	-0.991	10.695	-33.646	-33.646	0.000	0.000	0.000	0.000
7	A	167	ILE	0	0.080	0.036	9.000	1.654	1.654	0.000	0.000	0.000	0.000
8	A	168	CYS	0	-0.026	-0.026	9.661	0.128	0.128	0.000	0.000	0.000	0.000
9	A	169	LYS	1	0.885	0.938	12.739	38.052	38.052	0.000	0.000	0.000	0.000
10	A	170	ASP	-1	-0.924	-0.943	15.731	-30.548	-30.548	0.000	0.000	0.000	0.000
11	A	171	PHE	0	-0.050	-0.023	12.056	1.736	1.736	0.000	0.000	0.000	0.000
12	A	172	SER	0	0.037	0.017	17.574	0.218	0.218	0.000	0.000	0.000	0.000
13	A	173	ASN	0	-0.019	-0.014	19.962	-0.751	-0.751	0.000	0.000	0.000	0.000
14	A	174	LEU	0	0.013	0.000	21.359	1.285	1.285	0.000	0.000	0.000	0.000
15	A	175	PRO	0	0.000	-0.006	24.600	-0.209	-0.209	0.000	0.000	0.000	0.000
16	A	176	GLN	0	0.024	0.005	27.085	0.279	0.279	0.000	0.000	0.000	0.000
17	A	177	CYS	0	-0.145	-0.055	22.815	1.476	1.476	0.000	0.000	0.000	0.000
18	A	178	ARG	1	0.926	0.964	24.322	20.898	20.898	0.000	0.000	0.000	0.000
19	A	179	LYS	1	0.870	0.923	25.265	23.350	23.350	0.000	0.000	0.000	0.000
20	A	180	ASN	0	0.003	0.008	27.266	1.079	1.079	0.000	0.000	0.000	0.000
21	A	181	VAL	0	0.034	0.003	29.756	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	182	HIS	0	0.086	0.046	31.054	0.002	0.002	0.000	0.000	0.000	0.000
23	A	183	GLU	-1	-0.785	-0.838	24.629	-24.923	-24.923	0.000	0.000	0.000	0.000
24	A	184	ARG	1	0.819	0.891	28.766	19.108	19.108	0.000	0.000	0.000	0.000
25	A	185	ASN	0	-0.031	0.002	31.694	0.630	0.630	0.000	0.000	0.000	0.000
26	A	186	ASN	0	0.018	-0.001	31.646	-1.114	-1.114	0.000	0.000	0.000	0.000
27	A	187	TRP	0	0.017	0.004	26.419	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	188	LEU	0	-0.014	0.010	32.640	0.604	0.604	0.000	0.000	0.000	0.000
29	A	189	GLY	0	0.040	0.020	34.356	-0.287	-0.287	0.000	0.000	0.000	0.000
30	A	190	SER	0	0.008	0.003	36.050	0.528	0.528	0.000	0.000	0.000	0.000
31	A	191	SER	0	-0.015	-0.015	34.755	-0.636	-0.636	0.000	0.000	0.000	0.000
32	A	192	VAL	0	0.018	0.016	32.565	-0.564	-0.564	0.000	0.000	0.000	0.000
33	A	193	LYS	1	0.857	0.919	31.199	19.478	19.478	0.000	0.000	0.000	0.000
34	A	194	ASN	0	0.007	-0.008	35.913	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	195	PHE	0	0.017	0.011	37.568	0.047	0.047	0.000	0.000	0.000	0.000
36	A	196	SER	0	0.011	0.015	38.452	0.198	0.198	0.000	0.000	0.000	0.000
37	A	197	SER	0	-0.013	-0.021	40.680	0.287	0.287	0.000	0.000	0.000	0.000
38	A	198	ASP	-1	-0.844	-0.908	36.710	-15.924	-15.924	0.000	0.000	0.000	0.000
39	A	199	ASN	0	-0.042	-0.033	33.682	-0.639	-0.639	0.000	0.000	0.000	0.000
40	A	200	LYS	1	0.960	0.993	36.034	14.157	14.157	0.000	0.000	0.000	0.000
41	A	201	GLY	0	0.080	0.038	36.458	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	202	VAL	0	-0.098	-0.052	31.025	-0.596	-0.596	0.000	0.000	0.000	0.000
43	A	203	LEU	0	0.011	0.020	32.252	0.338	0.338	0.000	0.000	0.000	0.000
44	A	204	VAL	0	-0.006	-0.010	29.096	-0.790	-0.790	0.000	0.000	0.000	0.000
45	A	205	PRO	0	0.041	0.029	25.409	0.348	0.348	0.000	0.000	0.000	0.000
46	A	206	PRO	0	0.000	-0.002	27.742	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	207	ARG	1	0.726	0.822	20.298	27.131	27.131	0.000	0.000	0.000	0.000
48	A	208	ARG	1	0.833	0.894	24.887	22.061	22.061	0.000	0.000	0.000	0.000
49	A	209	GLN	0	-0.027	-0.023	25.737	0.606	0.606	0.000	0.000	0.000	0.000
50	A	210	SER	0	-0.076	-0.060	26.663	0.897	0.897	0.000	0.000	0.000	0.000
51	A	211	LEU	0	-0.043	0.002	21.147	-0.557	-0.557	0.000	0.000	0.000	0.000
52	A	213	LEU	0	0.050	0.010	22.226	-0.953	-0.953	0.000	0.000	0.000	0.000
53	A	214	ARG	1	0.925	0.970	24.730	20.292	20.292	0.000	0.000	0.000	0.000
54	A	215	ILE	0	-0.006	0.007	25.469	-0.277	-0.277	0.000	0.000	0.000	0.000
55	A	216	THR	0	-0.021	-0.031	29.498	0.649	0.649	0.000	0.000	0.000	0.000
56	A	217	LEU	0	0.080	0.035	33.195	-0.264	-0.264	0.000	0.000	0.000	0.000
57	A	218	GLN	0	0.046	0.022	35.588	0.130	0.130	0.000	0.000	0.000	0.000
58	A	219	ASP	-1	-0.805	-0.867	30.094	-19.615	-19.615	0.000	0.000	0.000	0.000
59	A	220	PHE	0	0.002	0.008	31.804	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	221	ARG	1	0.914	0.940	32.755	15.645	15.645	0.000	0.000	0.000	0.000
61	A	222	THR	0	-0.066	-0.039	33.174	0.090	0.090	0.000	0.000	0.000	0.000
62	A	223	LYS	1	0.950	0.971	27.547	21.428	21.428	0.000	0.000	0.000	0.000
63	A	224	LYS	1	0.953	0.992	30.079	16.817	16.817	0.000	0.000	0.000	0.000
64	A	225	LYS	1	0.852	0.932	31.931	16.881	16.881	0.000	0.000	0.000	0.000
65	A	226	LYS	1	0.886	0.945	26.694	22.211	22.211	0.000	0.000	0.000	0.000
66	A	227	GLU	-1	-0.818	-0.901	26.278	-21.780	-21.780	0.000	0.000	0.000	0.000
67	A	228	GLY	0	0.035	0.024	23.921	-0.498	-0.498	0.000	0.000	0.000	0.000
68	A	229	ASP	-1	-0.848	-0.917	23.479	-23.358	-23.358	0.000	0.000	0.000	0.000
69	A	230	PHE	0	-0.036	-0.023	25.614	0.093	0.093	0.000	0.000	0.000	0.000
70	A	231	GLU	-1	-0.853	-0.935	20.943	-24.393	-24.393	0.000	0.000	0.000	0.000
71	A	232	LYS	1	1.018	1.002	20.046	26.098	26.098	0.000	0.000	0.000	0.000
72	A	233	PHE	0	-0.042	0.002	21.181	-0.658	-0.658	0.000	0.000	0.000	0.000
73	A	234	ILE	0	0.027	0.012	19.666	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	235	TYR	0	0.021	0.004	16.857	-0.909	-0.909	0.000	0.000	0.000	0.000
75	A	236	SER	0	0.036	0.007	17.665	-1.417	-1.417	0.000	0.000	0.000	0.000
76	A	237	TYR	0	-0.013	-0.002	20.075	0.088	0.088	0.000	0.000	0.000	0.000
77	A	238	ALA	0	0.029	0.018	16.525	-0.271	-0.271	0.000	0.000	0.000	0.000
78	A	239	SER	0	-0.009	-0.006	14.884	-0.802	-0.802	0.000	0.000	0.000	0.000
79	A	240	SER	0	-0.009	-0.030	16.565	-0.385	-0.385	0.000	0.000	0.000	0.000
80	A	241	GLU	-1	-0.764	-0.860	18.740	-27.262	-27.262	0.000	0.000	0.000	0.000
81	A	242	ALA	0	0.013	0.005	14.097	0.077	0.077	0.000	0.000	0.000	0.000
82	A	243	ARG	1	0.905	0.963	16.064	30.310	30.310	0.000	0.000	0.000	0.000
83	A	244	LYS	1	0.821	0.924	17.273	26.236	26.236	0.000	0.000	0.000	0.000
84	A	245	LEU	0	-0.012	-0.013	17.352	0.432	0.432	0.000	0.000	0.000	0.000
85	A	246	ARG	1	0.769	0.855	13.208	41.528	41.528	0.000	0.000	0.000	0.000
86	A	247	THR	0	-0.019	-0.029	16.535	0.457	0.457	0.000	0.000	0.000	0.000
87	A	248	ILE	0	-0.050	-0.010	19.752	1.291	1.291	0.000	0.000	0.000	0.000
88	A	249	HIS	0	-0.021	0.003	17.872	0.756	0.756	0.000	0.000	0.000	0.000
89	A	250	ASN	0	0.028	0.013	17.655	-1.670	-1.670	0.000	0.000	0.000	0.000
90	A	251	ASN	0	-0.009	-0.010	17.860	-1.719	-1.719	0.000	0.000	0.000	0.000
91	A	252	ASN	0	-0.012	-0.010	17.564	-1.646	-1.646	0.000	0.000	0.000	0.000
92	A	253	LEU	0	0.055	0.032	9.766	0.157	0.157	0.000	0.000	0.000	0.000
93	A	254	GLU	-1	-0.794	-0.889	11.413	-52.925	-52.925	0.000	0.000	0.000	0.000
94	A	255	LYS	1	0.858	0.915	14.494	27.538	27.538	0.000	0.000	0.000	0.000
95	A	256	ALA	0	0.016	0.010	14.088	0.550	0.550	0.000	0.000	0.000	0.000
96	A	257	HIS	1	0.769	0.863	8.815	56.689	56.689	0.000	0.000	0.000	0.000
97	A	258	GLN	0	0.028	0.016	12.684	-2.637	-2.637	0.000	0.000	0.000	0.000
98	A	259	ALA	0	0.043	0.028	15.523	1.329	1.329	0.000	0.000	0.000	0.000
99	A	260	ILE	0	-0.042	-0.024	12.213	1.010	1.010	0.000	0.000	0.000	0.000
100	A	261	ARG	1	0.876	0.939	9.761	48.480	48.480	0.000	0.000	0.000	0.000
101	A	262	TYR	0	-0.003	-0.012	14.542	0.985	0.985	0.000	0.000	0.000	0.000
102	A	263	SER	0	0.005	-0.034	17.989	1.503	1.503	0.000	0.000	0.000	0.000
103	A	264	PHE	0	-0.026	-0.015	13.279	1.049	1.049	0.000	0.000	0.000	0.000
104	A	265	ALA	0	0.021	0.010	16.376	0.967	0.967	0.000	0.000	0.000	0.000
105	A	266	ASP	-1	-0.727	-0.825	18.421	-24.298	-24.298	0.000	0.000	0.000	0.000
106	A	267	ILE	0	-0.021	-0.015	18.117	1.173	1.173	0.000	0.000	0.000	0.000
107	A	268	GLY	0	0.059	0.025	19.471	0.814	0.814	0.000	0.000	0.000	0.000
108	A	269	ASN	0	-0.014	-0.012	20.388	0.008	0.008	0.000	0.000	0.000	0.000
109	A	270	ILE	0	-0.052	-0.028	23.715	0.972	0.972	0.000	0.000	0.000	0.000
110	A	271	ILE	0	-0.046	-0.021	21.216	0.851	0.851	0.000	0.000	0.000	0.000
111	A	272	ARG	1	0.829	0.910	19.882	27.272	27.272	0.000	0.000	0.000	0.000
112	A	273	GLY	0	0.049	0.030	25.612	0.633	0.633	0.000	0.000	0.000	0.000
113	A	274	ASP	-1	-0.838	-0.909	26.208	-21.638	-21.638	0.000	0.000	0.000	0.000
114	A	275	ASP	-1	-0.737	-0.811	26.090	-21.906	-21.906	0.000	0.000	0.000	0.000
115	A	276	MET	0	0.020	0.011	27.813	0.912	0.912	0.000	0.000	0.000	0.000
116	A	277	MET	0	-0.011	0.014	29.220	0.371	0.371	0.000	0.000	0.000	0.000
117	A	278	ASP	-1	-0.880	-0.933	31.533	-16.474	-16.474	0.000	0.000	0.000	0.000
118	A	279	THR	0	0.002	-0.008	31.464	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	280	PRO	0	0.034	0.014	33.887	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	281	THR	0	0.029	0.017	27.677	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	282	SER	0	-0.021	-0.010	29.042	-0.298	-0.298	0.000	0.000	0.000	0.000
122	A	283	LYS	1	0.833	0.907	30.082	16.788	16.788	0.000	0.000	0.000	0.000
123	A	284	GLU	-1	-0.822	-0.889	32.567	-17.101	-17.101	0.000	0.000	0.000	0.000
124	A	285	THR	0	-0.043	-0.028	25.781	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	286	ILE	0	0.043	0.027	28.358	-0.205	-0.205	0.000	0.000	0.000	0.000
126	A	287	THR	0	-0.040	-0.026	29.295	0.250	0.250	0.000	0.000	0.000	0.000
127	A	288	TYR	0	-0.076	-0.078	30.322	0.393	0.393	0.000	0.000	0.000	0.000
128	A	289	LEU	0	0.034	0.014	24.341	0.115	0.115	0.000	0.000	0.000	0.000
129	A	290	GLU	-1	-0.803	-0.905	28.410	-19.393	-19.393	0.000	0.000	0.000	0.000
130	A	291	LYS	1	0.920	0.967	30.264	16.462	16.462	0.000	0.000	0.000	0.000
131	A	292	VAL	0	-0.023	-0.020	28.254	0.433	0.433	0.000	0.000	0.000	0.000
132	A	293	LEU	0	-0.016	-0.010	25.404	0.020	0.020	0.000	0.000	0.000	0.000
133	A	294	LYS	1	0.875	0.952	29.429	18.106	18.106	0.000	0.000	0.000	0.000
134	A	295	ILE	0	0.011	0.002	32.953	0.146	0.146	0.000	0.000	0.000	0.000
135	A	296	TYR	0	-0.030	-0.021	29.159	0.261	0.261	0.000	0.000	0.000	0.000
136	A	297	ASN	0	-0.010	-0.013	26.385	-0.343	-0.343	0.000	0.000	0.000	0.000
137	A	298	GLU	-1	-0.982	-0.980	30.314	-16.336	-16.336	0.000	0.000	0.000	0.000
138	A	299	ASN	0	-0.017	-0.001	33.585	0.423	0.423	0.000	0.000	0.000	0.000
139	A	300	ASN	0	0.013	0.012	28.855	-0.385	-0.385	0.000	0.000	0.000	0.000
140	A	301	ASP	-1	-0.839	-0.930	27.340	-19.786	-19.786	0.000	0.000	0.000	0.000
141	A	302	LYS	1	0.841	0.934	24.194	21.999	21.999	0.000	0.000	0.000	0.000
142	A	303	PRO	0	-0.040	-0.022	22.731	0.963	0.963	0.000	0.000	0.000	0.000
143	A	304	LYS	1	0.884	0.937	26.031	19.834	19.834	0.000	0.000	0.000	0.000
144	A	305	ASP	-1	-0.811	-0.893	27.311	-20.979	-20.979	0.000	0.000	0.000	0.000
145	A	306	ALA	0	0.013	-0.023	25.452	-0.856	-0.856	0.000	0.000	0.000	0.000
146	A	307	LYS	1	0.837	0.924	23.852	20.242	20.242	0.000	0.000	0.000	0.000
147	A	308	LYS	1	0.939	0.986	22.852	21.744	21.744	0.000	0.000	0.000	0.000
148	A	309	TRP	0	0.013	0.002	19.762	-1.456	-1.456	0.000	0.000	0.000	0.000
149	A	310	TRP	0	0.001	-0.010	16.584	-0.951	-0.951	0.000	0.000	0.000	0.000
150	A	311	THR	0	-0.051	-0.032	17.991	-1.746	-1.746	0.000	0.000	0.000	0.000
151	A	312	GLU	-1	-0.878	-0.955	17.326	-27.587	-27.587	0.000	0.000	0.000	0.000
152	A	313	ASN	0	-0.043	-0.015	16.362	-2.258	-2.258	0.000	0.000	0.000	0.000
153	A	314	ARG	1	0.838	0.889	13.955	31.645	31.645	0.000	0.000	0.000	0.000
154	A	315	HIS	0	-0.028	-0.014	7.116	-0.479	-0.479	0.000	0.000	0.000	0.000
155	A	316	HIS	0	0.032	0.010	10.847	-3.789	-3.789	0.000	0.000	0.000	0.000
156	A	317	VAL	0	-0.035	-0.013	13.142	-0.353	-0.353	0.000	0.000	0.000	0.000
157	A	318	TRP	0	-0.011	-0.015	6.584	3.006	3.006	0.000	0.000	0.000	0.000
158	A	319	GLU	-1	-0.862	-0.937	7.722	-58.983	-58.983	0.000	0.000	0.000	0.000
159	A	320	ALA	0	0.034	0.020	9.676	-0.654	-0.654	0.000	0.000	0.000	0.000
160	A	321	MET	0	-0.080	-0.021	12.001	1.164	1.164	0.000	0.000	0.000	0.000
161	A	322	MET	0	-0.037	-0.005	6.626	-2.258	-2.258	0.000	0.000	0.000	0.000
162	A	324	GLY	0	0.038	0.028	11.246	1.990	1.990	0.000	0.000	0.000	0.000
163	A	325	TYR	0	0.011	0.003	8.375	3.306	3.306	0.000	0.000	0.000	0.000
164	A	326	GLN	0	0.004	-0.020	7.014	0.171	0.171	0.000	0.000	0.000	0.000
165	A	327	SER	0	-0.089	-0.057	11.356	2.316	2.316	0.000	0.000	0.000	0.000
166	A	328	ALA	0	-0.052	-0.016	14.888	2.526	2.526	0.000	0.000	0.000	0.000
167	A	329	GLN	0	-0.004	-0.015	14.740	2.740	2.740	0.000	0.000	0.000	0.000
168	A	330	LYS	1	0.907	0.959	12.451	40.737	40.737	0.000	0.000	0.000	0.000
169	A	331	ASP	-1	-0.797	-0.844	9.567	-49.844	-49.844	0.000	0.000	0.000	0.000
170	A	332	ASN	0	0.074	0.017	5.620	-0.837	-0.837	0.000	0.000	0.000	0.000
173	A	336	GLY	0	0.058	0.037	5.817	-1.637	-1.637	0.000	0.000	0.000	0.000
174	A	337	TYR	0	0.053	0.015	6.739	3.821	3.821	0.000	0.000	0.000	0.000
175	A	338	GLY	0	-0.013	-0.001	9.917	3.276	3.276	0.000	0.000	0.000	0.000
176	A	339	ASN	0	0.063	0.022	11.869	-1.396	-1.396	0.000	0.000	0.000	0.000
177	A	340	ILE	0	-0.004	0.002	14.153	2.211	2.211	0.000	0.000	0.000	0.000
178	A	341	ASP	-1	-0.804	-0.899	15.667	-32.226	-32.226	0.000	0.000	0.000	0.000
179	A	342	ASP	-1	-0.839	-0.896	17.617	-29.642	-29.642	0.000	0.000	0.000	0.000
180	A	343	ILE	0	-0.049	-0.008	18.693	1.377	1.377	0.000	0.000	0.000	0.000
181	A	344	PRO	0	0.036	0.020	21.431	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	345	GLN	0	0.000	-0.020	24.072	0.543	0.543	0.000	0.000	0.000	0.000
183	A	346	PHE	0	0.056	0.012	25.104	-0.345	-0.345	0.000	0.000	0.000	0.000
184	A	347	LEU	0	0.019	0.026	25.098	0.145	0.145	0.000	0.000	0.000	0.000
185	A	348	ARG	1	0.771	0.863	19.820	26.340	26.340	0.000	0.000	0.000	0.000
186	A	349	TRP	0	-0.019	-0.038	23.159	0.028	0.028	0.000	0.000	0.000	0.000
187	A	350	PHE	0	0.059	0.042	25.782	-0.105	-0.105	0.000	0.000	0.000	0.000
188	A	351	ARG	1	0.871	0.914	19.024	28.474	28.474	0.000	0.000	0.000	0.000
189	A	352	GLU	-1	-0.817	-0.879	22.723	-26.374	-26.374	0.000	0.000	0.000	0.000
190	A	353	TRP	0	-0.012	-0.019	23.902	-0.168	-0.168	0.000	0.000	0.000	0.000
191	A	354	GLY	0	0.079	0.024	26.756	0.336	0.336	0.000	0.000	0.000	0.000
192	A	355	THR	0	-0.124	-0.074	21.243	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	356	TYR	0	-0.054	-0.020	23.572	-0.211	-0.211	0.000	0.000	0.000	0.000
194	A	357	VAL	0	0.017	0.016	26.783	0.385	0.385	0.000	0.000	0.000	0.000
195	A	358	CYS	0	0.019	0.031	24.558	1.524	1.524	0.000	0.000	0.000	0.000
196	A	359	GLU	-1	-0.843	-0.891	23.800	-25.843	-25.843	0.000	0.000	0.000	0.000
197	A	360	GLU	-1	-0.809	-0.874	27.714	-19.107	-19.107	0.000	0.000	0.000	0.000
198	A	361	SER	0	-0.013	-0.022	31.004	0.706	0.706	0.000	0.000	0.000	0.000
199	A	362	GLU	-1	-0.871	-0.925	28.659	-19.687	-19.687	0.000	0.000	0.000	0.000
200	A	363	LYS	1	0.941	0.976	29.951	20.038	20.038	0.000	0.000	0.000	0.000
201	A	364	ASN	0	0.013	0.013	31.780	0.414	0.414	0.000	0.000	0.000	0.000
202	A	365	MET	0	0.079	0.055	34.435	0.628	0.628	0.000	0.000	0.000	0.000
203	A	366	ASN	0	-0.031	-0.024	31.296	0.892	0.892	0.000	0.000	0.000	0.000
204	A	367	THR	0	-0.027	-0.025	34.913	0.282	0.282	0.000	0.000	0.000	0.000
205	A	368	LEU	0	0.030	0.019	37.100	0.392	0.392	0.000	0.000	0.000	0.000
206	A	369	LYS	1	0.800	0.891	35.262	17.899	17.899	0.000	0.000	0.000	0.000
207	A	370	ALA	0	0.001	0.004	37.620	0.314	0.314	0.000	0.000	0.000	0.000
208	A	371	VAL	0	-0.026	-0.001	39.737	0.308	0.308	0.000	0.000	0.000	0.000
209	A	372	CYS	0	-0.020	0.014	42.530	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	373	PHE	0	0.055	0.035	43.386	0.304	0.304	0.000	0.000	0.000	0.000
211	A	374	PRO	0	0.066	0.026	43.515	-0.299	-0.299	0.000	0.000	0.000	0.000
212	A	375	LYS	1	0.873	0.929	38.606	15.202	15.202	0.000	0.000	0.000	0.000
213	A	376	GLN	0	0.035	0.034	38.946	-0.659	-0.659	0.000	0.000	0.000	0.000
214	A	377	PRO	0	-0.063	-0.019	36.307	0.170	0.170	0.000	0.000	0.000	0.000
215	A	378	ARG	1	0.842	0.865	38.827	14.944	14.944	0.000	0.000	0.000	0.000
216	A	379	THR	0	-0.022	-0.002	38.818	-0.304	-0.304	0.000	0.000	0.000	0.000
217	A	380	GLU	-1	-0.803	-0.889	39.654	-15.019	-15.019	0.000	0.000	0.000	0.000
218	A	381	ALA	0	-0.016	-0.001	42.415	0.251	0.251	0.000	0.000	0.000	0.000
219	A	382	ASN	0	0.007	0.004	44.477	0.087	0.087	0.000	0.000	0.000	0.000
220	A	383	PRO	0	-0.019	0.007	43.392	0.134	0.134	0.000	0.000	0.000	0.000
221	A	384	ALA	0	0.034	0.009	42.701	-0.222	-0.222	0.000	0.000	0.000	0.000
222	A	385	LEU	0	0.045	0.012	39.584	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	386	THR	0	-0.123	-0.064	42.483	0.272	0.272	0.000	0.000	0.000	0.000
224	A	387	VAL	0	-0.029	0.001	44.483	0.352	0.352	0.000	0.000	0.000	0.000
225	A	388	HIS	0	0.013	0.000	45.482	-0.253	-0.253	0.000	0.000	0.000	0.000
226	A	389	GLU	-1	-0.810	-0.903	46.540	-12.767	-12.767	0.000	0.000	0.000	0.000
227	A	390	ASN	0	-0.027	-0.007	48.622	0.011	0.011	0.000	0.000	0.000	0.000
228	A	391	GLU	-1	-0.848	-0.929	50.324	-12.131	-12.131	0.000	0.000	0.000	0.000
229	A	392	MET	0	-0.005	-0.010	43.498	-0.236	-0.236	0.000	0.000	0.000	0.000
230	A	394	SER	0	0.026	0.006	46.490	-0.237	-0.237	0.000	0.000	0.000	0.000
231	A	395	SER	0	-0.067	-0.039	46.436	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	396	THR	0	-0.016	-0.036	40.986	-0.336	-0.336	0.000	0.000	0.000	0.000
233	A	397	LEU	0	0.021	0.005	42.819	-0.336	-0.336	0.000	0.000	0.000	0.000
234	A	398	LYS	1	0.946	0.988	44.639	12.508	12.508	0.000	0.000	0.000	0.000
235	A	399	LYS	1	0.842	0.906	41.159	14.305	14.305	0.000	0.000	0.000	0.000
236	A	400	TYR	0	-0.018	-0.003	37.757	-0.609	-0.609	0.000	0.000	0.000	0.000
237	A	401	GLU	-1	-0.848	-0.938	40.824	-14.601	-14.601	0.000	0.000	0.000	0.000
238	A	402	GLU	-1	-0.864	-0.911	42.305	-14.509	-14.509	0.000	0.000	0.000	0.000
239	A	403	TRP	0	-0.108	-0.061	33.817	-0.115	-0.115	0.000	0.000	0.000	0.000
240	A	404	TYR	0	0.049	0.022	38.240	-0.441	-0.441	0.000	0.000	0.000	0.000
241	A	405	ASN	0	0.015	-0.008	39.752	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	406	LYS	1	0.901	0.976	34.546	17.894	17.894	0.000	0.000	0.000	0.000
243	A	407	ARG	1	0.710	0.795	31.742	19.030	19.030	0.000	0.000	0.000	0.000
244	A	408	LYS	1	0.963	0.971	36.567	15.132	15.132	0.000	0.000	0.000	0.000
245	A	409	THR	0	-0.021	0.001	39.155	0.208	0.208	0.000	0.000	0.000	0.000
246	A	410	GLU	-1	-0.797	-0.868	34.113	-18.364	-18.364	0.000	0.000	0.000	0.000
247	A	411	TRP	0	-0.020	-0.014	31.736	-0.724	-0.724	0.000	0.000	0.000	0.000
248	A	412	THR	0	-0.032	-0.018	35.857	0.013	0.013	0.000	0.000	0.000	0.000
249	A	413	GLU	-1	-0.886	-0.954	37.047	-15.643	-15.643	0.000	0.000	0.000	0.000
250	A	414	GLN	0	-0.041	-0.034	30.670	-0.653	-0.653	0.000	0.000	0.000	0.000
251	A	415	SER	0	0.014	-0.005	34.250	-0.360	-0.360	0.000	0.000	0.000	0.000
252	A	416	ILE	0	-0.041	-0.008	36.236	0.220	0.220	0.000	0.000	0.000	0.000
253	A	417	LYS	1	0.790	0.886	32.322	17.949	17.949	0.000	0.000	0.000	0.000
254	A	418	TYR	0	-0.042	-0.025	30.167	-0.370	-0.370	0.000	0.000	0.000	0.000
255	A	419	ASN	0	-0.008	-0.031	33.552	-0.179	-0.179	0.000	0.000	0.000	0.000
256	A	420	ASN	0	-0.026	0.000	36.797	0.434	0.434	0.000	0.000	0.000	0.000
257	A	421	ASP	-1	-0.821	-0.899	32.534	-17.855	-17.855	0.000	0.000	0.000	0.000
258	A	422	LYS	1	0.856	0.937	32.322	16.677	16.677	0.000	0.000	0.000	0.000
259	A	423	ILE	0	0.016	0.014	33.368	-0.172	-0.172	0.000	0.000	0.000	0.000
260	A	424	ASN	0	-0.064	-0.041	32.929	0.426	0.426	0.000	0.000	0.000	0.000
261	A	425	TYR	0	-0.004	0.002	27.804	-0.294	-0.294	0.000	0.000	0.000	0.000
262	A	426	THR	0	-0.003	-0.026	30.109	0.366	0.366	0.000	0.000	0.000	0.000
263	A	427	ASP	-1	-0.914	-0.949	26.375	-21.953	-21.953	0.000	0.000	0.000	0.000
264	A	428	ILE	0	0.009	-0.009	27.954	-0.228	-0.228	0.000	0.000	0.000	0.000
265	A	429	LYS	1	0.912	0.984	30.927	17.316	17.316	0.000	0.000	0.000	0.000
266	A	430	THR	0	-0.028	-0.023	34.456	0.380	0.380	0.000	0.000	0.000	0.000
267	A	431	LEU	0	0.006	0.028	30.251	0.205	0.205	0.000	0.000	0.000	0.000
268	A	432	SER	0	0.048	-0.012	34.300	0.018	0.018	0.000	0.000	0.000	0.000
269	A	433	PRO	0	0.016	-0.005	32.591	-0.635	-0.635	0.000	0.000	0.000	0.000
270	A	434	SER	0	0.008	-0.011	31.545	-0.535	-0.535	0.000	0.000	0.000	0.000
271	A	435	GLU	-1	-0.801	-0.867	31.206	-18.367	-18.367	0.000	0.000	0.000	0.000
272	A	436	TYR	0	0.004	0.009	24.320	-1.197	-1.197	0.000	0.000	0.000	0.000
273	A	437	LEU	0	0.002	-0.023	26.331	-1.120	-1.120	0.000	0.000	0.000	0.000
274	A	438	ILE	0	-0.053	-0.008	26.505	-0.729	-0.729	0.000	0.000	0.000	0.000
275	A	439	GLU	-1	-0.899	-0.954	26.680	-21.323	-21.323	0.000	0.000	0.000	0.000
276	A	440	LYS	1	0.831	0.928	23.834	21.121	21.121	0.000	0.000	0.000	0.000
277	A	441	CYS	0	-0.056	-0.004	19.611	-0.594	-0.594	0.000	0.000	0.000	0.000
278	A	442	PRO	0	-0.016	-0.003	18.285	0.085	0.085	0.000	0.000	0.000	0.000
279	A	443	GLU	-1	-0.816	-0.899	17.798	-31.180	-31.180	0.000	0.000	0.000	0.000
280	A	445	LYS	1	0.925	0.963	20.874	28.253	28.253	0.000	0.000	0.000	0.000
281	A	447	THR	0	0.028	-0.005	28.063	0.028	0.028	0.000	0.000	0.000	0.000
282	A	448	LYS	1	0.891	0.913	30.466	16.933	16.933	0.000	0.000	0.000	0.000
283	A	449	LYS	1	0.957	0.986	33.237	18.705	18.705	0.000	0.000	0.000	0.000
284	A	450	ASN	0	-0.041	-0.023	28.911	0.365	0.365	0.000	0.000	0.000	0.000
285	A	451	LEU	0	0.047	0.044	30.360	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	452	GLN	0	0.046	0.012	33.643	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	453	ASP	-1	-0.775	-0.878	36.242	-16.411	-16.411	0.000	0.000	0.000	0.000
288	A	454	VAL	0	-0.083	-0.023	36.267	0.348	0.348	0.000	0.000	0.000	0.000
289	A	455	PHE	0	-0.041	-0.035	34.605	0.292	0.292	0.000	0.000	0.000	0.000
290	A	456	GLU	-1	-0.903	-0.949	37.241	-16.102	-16.102	0.000	0.000	0.000	0.000
291	A	457	LEU	-1	-0.946	-0.936	39.970	-14.589	-14.589	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:161:LYS)