FMO DATABASE

FMODB ID: VVGR1

Calculation Name: 1QLP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QLP

Chain ID: A

ChEMBL ID:

UniProt ID: P01009

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6283585.831473
FMO2-HF: Nuclear repulsion	6137600.021952
FMO2-HF: Total energy	-145985.809521
FMO2-MP2: Total energy	-146414.963848

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:23:PHE)

Summations of interaction energy for fragment #1(A:23:PHE)

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.
-176.239	-169.626	17.473	-12.052	-12.037	-0.121

Interaction energy analysis for fragmet #1(A:23:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.735 / q_NPA : 0.856

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	25	LYS	1	0.970	1.005	3.531	23.131	24.934	-0.013	-0.918	-0.872	-0.002
5	A	27	THR	0	-0.062	-0.015	2.828	-8.402	-6.612	0.336	-0.964	-1.162	-0.010
6	A	28	PRO	0	0.028	0.000	4.364	4.221	4.342	-0.001	-0.011	-0.110	0.000
247	A	269	HIS	0	0.091	0.033	4.798	3.780	3.827	-0.001	0.000	-0.046	0.000
356	A	378	ASN	0	-0.063	-0.024	4.554	-3.229	-2.906	-0.001	-0.054	-0.268	0.000
357	A	379	THR	0	-0.002	-0.036	2.400	-15.968	-12.168	2.210	-2.701	-3.310	-0.029
358	A	380	LYS	1	0.874	0.938	1.735	8.341	6.964	14.944	-7.404	-6.163	-0.080
359	A	381	SER	0	0.047	0.018	3.815	1.218	1.324	-0.001	0.000	-0.106	0.000
4	A	26	ILE	0	0.059	0.040	6.259	1.493	1.493	0.000	0.000	0.000	0.000
7	A	29	ASN	0	-0.003	-0.003	6.991	0.949	0.949	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.037	0.012	7.310	2.354	2.354	0.000	0.000	0.000	0.000
9	A	31	ALA	0	-0.025	-0.001	7.929	2.347	2.347	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.882	-0.954	9.781	-21.269	-21.269	0.000	0.000	0.000	0.000
11	A	33	PHE	0	0.009	0.038	12.304	1.914	1.914	0.000	0.000	0.000	0.000
12	A	34	ALA	0	-0.016	-0.014	12.406	1.563	1.563	0.000	0.000	0.000	0.000
13	A	35	PHE	0	-0.007	-0.025	11.525	1.510	1.510	0.000	0.000	0.000	0.000
14	A	36	SER	0	-0.033	-0.025	15.903	1.487	1.487	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.044	0.027	17.515	1.110	1.110	0.000	0.000	0.000	0.000
16	A	38	TYR	0	-0.028	-0.066	17.965	0.814	0.814	0.000	0.000	0.000	0.000
17	A	39	ARG	1	0.814	0.887	17.075	17.769	17.769	0.000	0.000	0.000	0.000
18	A	40	GLN	0	-0.018	-0.005	21.701	0.687	0.687	0.000	0.000	0.000	0.000
19	A	41	LEU	0	-0.030	-0.020	21.591	0.692	0.692	0.000	0.000	0.000	0.000
20	A	42	ALA	0	-0.020	-0.015	23.803	0.520	0.520	0.000	0.000	0.000	0.000
21	A	43	HIS	0	-0.032	-0.015	25.528	0.503	0.503	0.000	0.000	0.000	0.000
22	A	44	GLN	0	-0.023	0.010	27.386	0.191	0.191	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.035	-0.022	28.839	0.537	0.537	0.000	0.000	0.000	0.000
24	A	46	ASN	0	0.069	0.024	27.625	-0.627	-0.627	0.000	0.000	0.000	0.000
25	A	47	SER	0	-0.034	-0.010	29.880	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	48	THR	0	-0.016	-0.001	29.270	0.363	0.363	0.000	0.000	0.000	0.000
27	A	49	ASN	0	-0.043	-0.025	26.871	-0.515	-0.515	0.000	0.000	0.000	0.000
28	A	50	ILE	0	-0.014	0.001	21.561	0.013	0.013	0.000	0.000	0.000	0.000
29	A	51	PHE	0	-0.017	-0.020	18.535	-0.390	-0.390	0.000	0.000	0.000	0.000
30	A	52	PHE	0	0.048	0.022	16.521	0.615	0.615	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.004	-0.013	14.823	-0.990	-0.990	0.000	0.000	0.000	0.000
32	A	54	PRO	0	-0.023	-0.008	12.389	0.567	0.567	0.000	0.000	0.000	0.000
33	A	55	VAL	0	0.033	0.025	10.127	0.087	0.087	0.000	0.000	0.000	0.000
34	A	56	SER	0	0.017	-0.006	12.905	0.258	0.258	0.000	0.000	0.000	0.000
35	A	57	ILE	0	0.025	0.025	16.474	0.716	0.716	0.000	0.000	0.000	0.000
36	A	58	ALA	0	0.049	0.019	13.571	0.562	0.562	0.000	0.000	0.000	0.000
37	A	59	THR	0	-0.019	-0.027	14.038	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	60	ALA	0	-0.029	-0.010	15.832	0.701	0.701	0.000	0.000	0.000	0.000
39	A	61	PHE	0	0.032	0.006	18.802	0.894	0.894	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.053	0.034	15.655	0.567	0.567	0.000	0.000	0.000	0.000
41	A	63	MET	0	-0.040	0.014	17.701	0.652	0.652	0.000	0.000	0.000	0.000
42	A	64	LEU	0	-0.021	-0.013	20.079	0.712	0.712	0.000	0.000	0.000	0.000
43	A	65	SER	0	-0.017	-0.024	19.779	0.577	0.577	0.000	0.000	0.000	0.000
44	A	66	LEU	0	0.000	0.012	20.296	0.459	0.459	0.000	0.000	0.000	0.000
45	A	67	GLY	0	-0.010	-0.001	23.452	0.505	0.505	0.000	0.000	0.000	0.000
46	A	68	THR	0	-0.043	-0.032	24.865	0.430	0.430	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.873	0.931	26.220	9.809	9.809	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.059	0.018	27.919	0.150	0.150	0.000	0.000	0.000	0.000
49	A	71	ASP	-1	-0.741	-0.860	26.580	-10.754	-10.754	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.053	-0.011	26.536	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	73	HIS	1	0.758	0.865	21.738	13.609	13.609	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.861	-0.947	22.231	-13.552	-13.552	0.000	0.000	0.000	0.000
53	A	75	GLU	-1	-0.720	-0.840	21.672	-12.081	-12.081	0.000	0.000	0.000	0.000
54	A	76	ILE	0	-0.064	-0.027	20.022	-0.537	-0.537	0.000	0.000	0.000	0.000
55	A	77	LEU	0	-0.020	-0.009	16.758	-1.041	-1.041	0.000	0.000	0.000	0.000
56	A	78	GLU	-1	-0.931	-0.965	16.980	-15.218	-15.218	0.000	0.000	0.000	0.000
57	A	79	GLY	0	0.018	0.011	18.230	-0.516	-0.516	0.000	0.000	0.000	0.000
58	A	80	LEU	0	-0.102	-0.047	14.890	-0.353	-0.353	0.000	0.000	0.000	0.000
59	A	81	ASN	0	-0.022	-0.015	13.324	-1.572	-1.572	0.000	0.000	0.000	0.000
60	A	82	PHE	0	-0.015	-0.010	10.379	-1.991	-1.991	0.000	0.000	0.000	0.000
61	A	83	ASN	0	0.055	0.040	14.667	1.911	1.911	0.000	0.000	0.000	0.000
62	A	84	LEU	0	0.066	0.023	16.538	-0.747	-0.747	0.000	0.000	0.000	0.000
63	A	85	THR	0	-0.083	-0.052	18.733	0.458	0.458	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.930	-0.951	15.237	-18.463	-18.463	0.000	0.000	0.000	0.000
65	A	87	ILE	0	-0.094	-0.046	10.583	-1.389	-1.389	0.000	0.000	0.000	0.000
66	A	88	PRO	0	0.019	0.007	14.596	0.730	0.730	0.000	0.000	0.000	0.000
67	A	89	GLU	-1	-0.760	-0.878	15.212	-16.311	-16.311	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.038	-0.016	15.980	-0.653	-0.653	0.000	0.000	0.000	0.000
69	A	91	GLN	0	0.024	-0.018	11.491	-1.344	-1.344	0.000	0.000	0.000	0.000
70	A	92	ILE	0	0.022	0.031	11.193	-2.503	-2.503	0.000	0.000	0.000	0.000
71	A	93	HIS	0	0.036	0.032	12.233	-2.012	-2.012	0.000	0.000	0.000	0.000
72	A	94	GLU	-1	-0.982	-0.977	10.315	-30.338	-30.338	0.000	0.000	0.000	0.000
73	A	95	GLY	0	0.065	0.037	8.903	-1.430	-1.430	0.000	0.000	0.000	0.000
74	A	96	PHE	0	0.047	0.006	9.362	-2.844	-2.844	0.000	0.000	0.000	0.000
75	A	97	GLN	0	-0.008	-0.006	11.785	1.186	1.186	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.839	-0.915	7.304	-26.325	-26.325	0.000	0.000	0.000	0.000
77	A	99	LEU	0	-0.031	0.004	7.393	-0.953	-0.953	0.000	0.000	0.000	0.000
78	A	100	LEU	0	0.004	-0.001	9.556	1.057	1.057	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.822	0.894	10.891	22.926	22.926	0.000	0.000	0.000	0.000
80	A	102	THR	0	-0.046	-0.023	7.474	0.119	0.119	0.000	0.000	0.000	0.000
81	A	103	LEU	0	-0.057	-0.034	10.188	1.045	1.045	0.000	0.000	0.000	0.000
82	A	104	ASN	0	-0.056	-0.022	12.912	0.861	0.861	0.000	0.000	0.000	0.000
83	A	105	GLN	0	-0.002	0.010	11.293	0.649	0.649	0.000	0.000	0.000	0.000
84	A	106	PRO	0	-0.021	-0.021	15.704	0.378	0.378	0.000	0.000	0.000	0.000
85	A	107	ASP	-1	-0.929	-0.958	18.051	-13.754	-13.754	0.000	0.000	0.000	0.000
86	A	108	SER	0	-0.047	-0.027	14.921	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	109	GLN	0	0.035	0.026	16.105	-0.573	-0.573	0.000	0.000	0.000	0.000
88	A	110	LEU	0	-0.020	-0.009	13.439	0.664	0.664	0.000	0.000	0.000	0.000
89	A	111	GLN	0	-0.068	-0.041	16.985	0.630	0.630	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.005	0.006	14.825	0.346	0.346	0.000	0.000	0.000	0.000
91	A	113	THR	0	0.008	0.017	18.944	0.264	0.264	0.000	0.000	0.000	0.000
92	A	114	THR	0	-0.050	-0.054	17.646	-0.331	-0.331	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.063	0.034	21.020	0.120	0.120	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.004	-0.006	21.510	-0.239	-0.239	0.000	0.000	0.000	0.000
95	A	117	GLY	0	0.042	0.034	23.546	0.084	0.084	0.000	0.000	0.000	0.000
96	A	118	LEU	0	-0.041	-0.020	25.300	0.048	0.048	0.000	0.000	0.000	0.000
97	A	119	PHE	0	0.024	0.003	28.626	0.201	0.201	0.000	0.000	0.000	0.000
98	A	120	LEU	0	0.039	0.015	31.010	0.016	0.016	0.000	0.000	0.000	0.000
99	A	121	SER	0	0.042	0.007	34.607	0.178	0.178	0.000	0.000	0.000	0.000
100	A	122	GLU	-1	-0.932	-0.958	38.392	-7.588	-7.588	0.000	0.000	0.000	0.000
101	A	123	GLY	0	-0.014	-0.017	40.700	0.090	0.090	0.000	0.000	0.000	0.000
102	A	124	LEU	0	-0.016	0.001	36.134	0.070	0.070	0.000	0.000	0.000	0.000
103	A	125	LYS	1	0.897	0.951	38.965	8.085	8.085	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.002	0.003	33.651	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	127	VAL	0	0.018	0.018	31.684	0.200	0.200	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.896	-0.953	31.691	-9.578	-9.578	0.000	0.000	0.000	0.000
107	A	129	LYS	1	0.810	0.894	25.522	11.856	11.856	0.000	0.000	0.000	0.000
108	A	130	PHE	0	0.057	0.035	24.891	-0.499	-0.499	0.000	0.000	0.000	0.000
109	A	131	LEU	0	-0.013	-0.013	26.888	-0.442	-0.442	0.000	0.000	0.000	0.000
110	A	132	GLU	-1	-0.912	-0.952	26.693	-11.320	-11.320	0.000	0.000	0.000	0.000
111	A	133	ASP	-1	-0.847	-0.920	22.926	-13.628	-13.628	0.000	0.000	0.000	0.000
112	A	134	VAL	0	0.018	-0.006	22.427	-0.799	-0.799	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.949	0.992	23.010	10.331	10.331	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.909	0.954	22.108	12.450	12.450	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.072	-0.028	18.490	-0.478	-0.478	0.000	0.000	0.000	0.000
116	A	138	TYR	0	0.029	-0.024	15.797	-1.150	-1.150	0.000	0.000	0.000	0.000
117	A	139	HIS	1	0.782	0.910	18.183	15.871	15.871	0.000	0.000	0.000	0.000
118	A	140	SER	0	0.055	0.043	21.111	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	141	GLU	-1	-0.867	-0.917	23.108	-11.366	-11.366	0.000	0.000	0.000	0.000
120	A	142	ALA	0	-0.006	-0.017	26.858	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	143	PHE	0	-0.068	-0.022	29.517	0.247	0.247	0.000	0.000	0.000	0.000
122	A	144	THR	0	-0.034	-0.010	33.165	0.003	0.003	0.000	0.000	0.000	0.000
123	A	145	VAL	0	0.033	0.007	36.214	0.051	0.051	0.000	0.000	0.000	0.000
124	A	146	ASN	0	0.069	0.038	38.671	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	147	PHE	0	0.007	-0.010	34.742	0.046	0.046	0.000	0.000	0.000	0.000
126	A	148	GLY	0	-0.017	0.003	41.005	0.059	0.059	0.000	0.000	0.000	0.000
127	A	149	ASP	-1	-0.908	-0.942	44.088	-6.952	-6.952	0.000	0.000	0.000	0.000
128	A	150	THR	0	-0.015	-0.022	40.741	-0.139	-0.139	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.854	-0.920	40.916	-7.783	-7.783	0.000	0.000	0.000	0.000
130	A	152	GLU	-1	-0.856	-0.934	41.427	-7.784	-7.784	0.000	0.000	0.000	0.000
131	A	153	ALA	0	-0.013	0.000	38.513	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	154	LYS	1	0.797	0.892	37.000	7.628	7.628	0.000	0.000	0.000	0.000
133	A	155	LYS	1	0.840	0.914	36.689	7.602	7.602	0.000	0.000	0.000	0.000
134	A	156	GLN	0	-0.010	-0.010	37.004	-0.309	-0.309	0.000	0.000	0.000	0.000
135	A	157	ILE	0	-0.030	-0.010	31.655	-0.296	-0.296	0.000	0.000	0.000	0.000
136	A	158	ASN	0	-0.017	-0.007	32.429	-0.631	-0.631	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.794	-0.889	33.507	-8.587	-8.587	0.000	0.000	0.000	0.000
138	A	160	TYR	0	-0.118	-0.080	26.697	-0.198	-0.198	0.000	0.000	0.000	0.000
139	A	161	VAL	0	-0.002	-0.002	27.916	-0.333	-0.333	0.000	0.000	0.000	0.000
140	A	162	GLU	-1	-0.909	-0.937	29.650	-9.160	-9.160	0.000	0.000	0.000	0.000
141	A	163	LYS	1	0.966	0.976	31.801	9.585	9.585	0.000	0.000	0.000	0.000
142	A	164	GLY	0	-0.012	-0.001	28.006	-0.102	-0.102	0.000	0.000	0.000	0.000
143	A	165	THR	0	-0.073	-0.058	26.015	-0.432	-0.432	0.000	0.000	0.000	0.000
144	A	166	GLN	0	-0.029	-0.010	28.291	0.242	0.242	0.000	0.000	0.000	0.000
145	A	167	GLY	0	0.033	0.018	31.494	0.196	0.196	0.000	0.000	0.000	0.000
146	A	168	LYS	1	0.834	0.930	27.855	11.161	11.161	0.000	0.000	0.000	0.000
147	A	169	ILE	0	-0.081	-0.055	25.778	-0.113	-0.113	0.000	0.000	0.000	0.000
148	A	170	VAL	0	0.077	0.049	30.416	0.006	0.006	0.000	0.000	0.000	0.000
149	A	171	ASP	-1	-0.862	-0.921	33.591	-8.706	-8.706	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.025	-0.010	28.176	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	173	VAL	0	-0.049	-0.038	32.079	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	174	LYS	1	0.877	0.932	34.163	9.148	9.148	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.909	-0.948	36.663	-7.952	-7.952	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.034	-0.028	34.889	-0.408	-0.408	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.838	-0.901	36.339	-8.567	-8.567	0.000	0.000	0.000	0.000
156	A	178	ARG	1	0.938	0.971	39.038	6.926	6.926	0.000	0.000	0.000	0.000
157	A	179	ASP	-1	-0.858	-0.921	39.765	-8.047	-8.047	0.000	0.000	0.000	0.000
158	A	180	THR	0	-0.023	-0.038	35.605	-0.257	-0.257	0.000	0.000	0.000	0.000
159	A	181	VAL	0	0.022	0.023	35.984	0.105	0.105	0.000	0.000	0.000	0.000
160	A	182	PHE	0	-0.014	-0.018	27.957	-0.159	-0.159	0.000	0.000	0.000	0.000
161	A	183	ALA	0	-0.008	0.011	31.397	0.031	0.031	0.000	0.000	0.000	0.000
162	A	184	LEU	0	-0.007	0.012	23.548	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	185	VAL	0	0.005	-0.003	26.846	0.070	0.070	0.000	0.000	0.000	0.000
164	A	186	ASN	0	0.003	0.010	19.510	-0.531	-0.531	0.000	0.000	0.000	0.000
165	A	187	TYR	0	0.040	0.022	23.245	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	188	ILE	0	-0.005	0.003	16.971	-0.560	-0.560	0.000	0.000	0.000	0.000
167	A	189	PHE	0	0.002	-0.011	21.432	0.548	0.548	0.000	0.000	0.000	0.000
168	A	190	PHE	0	-0.011	0.006	17.367	-0.537	-0.537	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.852	0.930	21.002	11.885	11.885	0.000	0.000	0.000	0.000
170	A	192	GLY	0	0.041	0.034	19.768	0.040	0.040	0.000	0.000	0.000	0.000
171	A	193	LYS	1	0.937	0.961	20.279	14.495	14.495	0.000	0.000	0.000	0.000
172	A	194	TRP	0	0.015	0.009	18.654	-0.956	-0.956	0.000	0.000	0.000	0.000
173	A	195	GLU	-1	-0.916	-0.971	16.315	-17.162	-17.162	0.000	0.000	0.000	0.000
174	A	196	ARG	1	0.808	0.888	20.406	14.551	14.551	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.008	0.011	23.345	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	198	PHE	0	0.003	0.013	24.700	0.166	0.166	0.000	0.000	0.000	0.000
177	A	199	GLU	-1	-0.845	-0.918	28.714	-9.232	-9.232	0.000	0.000	0.000	0.000
178	A	200	VAL	0	-0.016	-0.020	32.313	0.088	0.088	0.000	0.000	0.000	0.000
179	A	201	LYS	1	0.781	0.867	34.309	8.922	8.922	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.832	-0.895	34.101	-8.714	-8.714	0.000	0.000	0.000	0.000
181	A	203	THR	0	-0.083	-0.060	32.893	-0.169	-0.169	0.000	0.000	0.000	0.000
182	A	204	GLU	-1	-0.859	-0.909	34.891	-8.019	-8.019	0.000	0.000	0.000	0.000
183	A	205	GLU	-1	-0.889	-0.957	36.222	-8.751	-8.751	0.000	0.000	0.000	0.000
184	A	206	GLU	-1	-0.792	-0.873	34.839	-9.079	-9.079	0.000	0.000	0.000	0.000
185	A	207	ASP	-1	-0.851	-0.910	36.851	-7.973	-7.973	0.000	0.000	0.000	0.000
186	A	208	PHE	0	0.001	-0.011	29.051	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	209	HIS	0	-0.009	-0.018	34.094	0.274	0.274	0.000	0.000	0.000	0.000
188	A	210	VAL	0	-0.026	-0.024	33.683	-0.339	-0.339	0.000	0.000	0.000	0.000
189	A	211	ASP	-1	-0.848	-0.891	34.798	-8.486	-8.486	0.000	0.000	0.000	0.000
190	A	212	GLN	0	-0.101	-0.076	36.043	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	213	VAL	0	-0.027	-0.017	38.156	0.169	0.169	0.000	0.000	0.000	0.000
192	A	214	THR	0	-0.033	-0.020	39.199	0.282	0.282	0.000	0.000	0.000	0.000
193	A	215	THR	0	-0.064	-0.036	38.179	-0.219	-0.219	0.000	0.000	0.000	0.000
194	A	216	VAL	0	0.005	0.006	36.831	0.205	0.205	0.000	0.000	0.000	0.000
195	A	217	LYS	1	0.830	0.909	37.172	7.630	7.630	0.000	0.000	0.000	0.000
196	A	218	VAL	0	0.014	0.001	32.558	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	219	PRO	0	0.028	0.040	33.141	0.019	0.019	0.000	0.000	0.000	0.000
198	A	220	MET	0	-0.039	-0.013	30.996	-0.619	-0.619	0.000	0.000	0.000	0.000
199	A	221	MET	0	-0.026	0.007	26.194	0.264	0.264	0.000	0.000	0.000	0.000
200	A	222	LYS	1	0.823	0.898	30.111	8.510	8.510	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.844	0.905	24.625	12.008	12.008	0.000	0.000	0.000	0.000
202	A	224	LEU	0	-0.008	0.017	29.449	-0.221	-0.221	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.004	-0.017	27.200	0.065	0.065	0.000	0.000	0.000	0.000
204	A	226	MET	0	-0.043	0.005	24.438	0.178	0.178	0.000	0.000	0.000	0.000
205	A	227	PHE	0	0.018	0.014	21.964	-0.714	-0.714	0.000	0.000	0.000	0.000
206	A	228	ASN	0	0.042	0.036	14.952	0.757	0.757	0.000	0.000	0.000	0.000
207	A	229	ILE	0	0.008	-0.004	19.242	-0.408	-0.408	0.000	0.000	0.000	0.000
208	A	230	GLN	0	-0.078	-0.046	18.011	0.473	0.473	0.000	0.000	0.000	0.000
209	A	231	HIS	0	-0.047	-0.035	22.164	-0.309	-0.309	0.000	0.000	0.000	0.000
210	A	232	CYS	0	-0.029	0.008	18.723	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	233	LYS	1	1.024	0.984	21.916	11.300	11.300	0.000	0.000	0.000	0.000
212	A	234	LYS	1	0.949	0.988	17.829	16.717	16.717	0.000	0.000	0.000	0.000
213	A	235	LEU	0	0.080	0.026	17.220	0.149	0.149	0.000	0.000	0.000	0.000
214	A	236	SER	0	-0.071	-0.019	21.747	0.500	0.500	0.000	0.000	0.000	0.000
215	A	237	SER	0	0.079	0.026	21.993	0.247	0.247	0.000	0.000	0.000	0.000
216	A	238	TRP	0	0.023	0.019	22.994	-0.365	-0.365	0.000	0.000	0.000	0.000
217	A	239	VAL	0	-0.033	-0.015	16.815	-0.205	-0.205	0.000	0.000	0.000	0.000
218	A	240	LEU	0	-0.001	0.008	19.492	0.248	0.248	0.000	0.000	0.000	0.000
219	A	241	LEU	0	0.012	0.014	12.924	-0.739	-0.739	0.000	0.000	0.000	0.000
220	A	242	MET	0	-0.064	-0.031	16.551	1.103	1.103	0.000	0.000	0.000	0.000
221	A	243	LYS	1	0.881	0.935	12.851	20.399	20.399	0.000	0.000	0.000	0.000
222	A	244	TYR	0	0.009	-0.003	15.161	1.293	1.293	0.000	0.000	0.000	0.000
223	A	245	LEU	0	-0.019	-0.014	15.586	-0.662	-0.662	0.000	0.000	0.000	0.000
224	A	246	GLY	0	0.004	0.011	15.138	0.355	0.355	0.000	0.000	0.000	0.000
225	A	247	ASN	0	-0.011	-0.023	9.549	1.774	1.774	0.000	0.000	0.000	0.000
226	A	248	ALA	0	0.012	0.010	10.142	-2.631	-2.631	0.000	0.000	0.000	0.000
227	A	249	THR	0	-0.010	-0.011	11.162	1.789	1.789	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.020	0.001	12.532	-1.108	-1.108	0.000	0.000	0.000	0.000
229	A	251	ILE	0	0.011	0.001	11.082	0.365	0.365	0.000	0.000	0.000	0.000
230	A	252	PHE	0	-0.003	-0.004	15.466	0.267	0.267	0.000	0.000	0.000	0.000
231	A	253	PHE	0	0.004	-0.013	14.382	0.006	0.006	0.000	0.000	0.000	0.000
232	A	254	LEU	0	0.026	0.019	20.565	0.339	0.339	0.000	0.000	0.000	0.000
233	A	255	PRO	0	0.012	0.021	24.391	0.036	0.036	0.000	0.000	0.000	0.000
234	A	256	ASP	-1	-0.798	-0.903	25.975	-10.983	-10.983	0.000	0.000	0.000	0.000
235	A	257	GLU	-1	-0.917	-0.971	29.090	-8.927	-8.927	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.018	0.009	31.968	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	259	LYS	1	0.876	0.947	26.712	10.710	10.710	0.000	0.000	0.000	0.000
238	A	260	LEU	0	0.014	0.021	24.792	-0.444	-0.444	0.000	0.000	0.000	0.000
239	A	261	GLN	0	0.055	0.018	24.879	-0.167	-0.167	0.000	0.000	0.000	0.000
240	A	262	HIS	0	-0.054	-0.023	24.134	0.070	0.070	0.000	0.000	0.000	0.000
241	A	263	LEU	0	0.004	-0.004	19.645	-0.562	-0.562	0.000	0.000	0.000	0.000
242	A	264	GLU	-1	-0.754	-0.850	20.420	-13.888	-13.888	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.023	-0.001	20.542	-0.742	-0.742	0.000	0.000	0.000	0.000
244	A	266	GLU	-1	-0.917	-0.963	19.911	-14.899	-14.899	0.000	0.000	0.000	0.000
245	A	267	LEU	0	-0.071	-0.021	15.504	-0.995	-0.995	0.000	0.000	0.000	0.000
246	A	268	THR	0	0.045	0.020	13.451	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	270	ASP	-1	-0.942	-0.949	8.641	-27.805	-27.805	0.000	0.000	0.000	0.000
249	A	271	ILE	0	-0.015	-0.010	10.292	-0.255	-0.255	0.000	0.000	0.000	0.000
250	A	272	ILE	0	0.000	0.000	8.757	0.672	0.672	0.000	0.000	0.000	0.000
251	A	273	THR	0	-0.035	-0.022	5.509	-3.911	-3.911	0.000	0.000	0.000	0.000
252	A	274	LYS	1	1.008	0.997	7.717	19.820	19.820	0.000	0.000	0.000	0.000
253	A	275	PHE	0	-0.050	-0.040	10.946	1.940	1.940	0.000	0.000	0.000	0.000
254	A	276	LEU	0	-0.035	-0.023	6.999	0.835	0.835	0.000	0.000	0.000	0.000
255	A	277	GLU	-1	-0.955	-0.966	7.321	-33.152	-33.152	0.000	0.000	0.000	0.000
256	A	278	ASN	0	-0.038	-0.005	10.123	1.958	1.958	0.000	0.000	0.000	0.000
257	A	279	GLU	-1	-0.829	-0.903	12.834	-21.637	-21.637	0.000	0.000	0.000	0.000
258	A	280	ASP	-1	-0.956	-0.957	15.374	-14.374	-14.374	0.000	0.000	0.000	0.000
259	A	281	ARG	1	0.834	0.890	17.629	15.409	15.409	0.000	0.000	0.000	0.000
260	A	282	ARG	1	0.918	0.973	21.778	12.991	12.991	0.000	0.000	0.000	0.000
261	A	283	SER	0	0.038	0.013	25.351	-0.280	-0.280	0.000	0.000	0.000	0.000
262	A	284	ALA	0	-0.036	-0.023	26.502	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	285	SER	0	0.035	0.010	28.482	-0.052	-0.052	0.000	0.000	0.000	0.000
264	A	286	LEU	0	-0.003	0.018	24.187	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	287	HIS	0	-0.035	-0.052	28.243	0.230	0.230	0.000	0.000	0.000	0.000
266	A	288	LEU	0	0.017	-0.007	23.382	-0.289	-0.289	0.000	0.000	0.000	0.000
267	A	289	PRO	0	0.033	0.019	26.684	0.208	0.208	0.000	0.000	0.000	0.000
268	A	290	LYS	1	0.850	0.907	27.460	9.441	9.441	0.000	0.000	0.000	0.000
269	A	291	LEU	0	-0.010	-0.004	25.175	0.337	0.337	0.000	0.000	0.000	0.000
270	A	292	SER	0	-0.037	-0.047	26.849	-0.264	-0.264	0.000	0.000	0.000	0.000
271	A	293	ILE	0	0.053	0.027	23.291	0.380	0.380	0.000	0.000	0.000	0.000
272	A	294	THR	0	-0.041	-0.047	25.412	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	295	GLY	0	0.055	0.056	24.451	0.223	0.223	0.000	0.000	0.000	0.000
274	A	296	THR	0	-0.092	-0.075	25.350	0.019	0.019	0.000	0.000	0.000	0.000
275	A	297	TYR	0	0.043	0.020	23.112	0.073	0.073	0.000	0.000	0.000	0.000
276	A	298	ASP	-1	-0.829	-0.916	26.559	-10.829	-10.829	0.000	0.000	0.000	0.000
277	A	299	LEU	0	-0.011	-0.024	22.415	-0.153	-0.153	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.903	0.976	25.762	9.303	9.303	0.000	0.000	0.000	0.000
279	A	301	SER	0	-0.018	-0.002	28.547	-0.055	-0.055	0.000	0.000	0.000	0.000
280	A	302	VAL	0	-0.009	-0.018	23.106	-0.131	-0.131	0.000	0.000	0.000	0.000
281	A	303	LEU	0	-0.003	-0.011	20.649	-0.398	-0.398	0.000	0.000	0.000	0.000
282	A	304	GLY	0	0.043	0.042	23.885	-0.116	-0.116	0.000	0.000	0.000	0.000
283	A	305	GLN	0	-0.095	-0.048	25.910	0.321	0.321	0.000	0.000	0.000	0.000
284	A	306	LEU	0	-0.049	-0.021	19.311	-0.203	-0.203	0.000	0.000	0.000	0.000
285	A	307	GLY	0	0.013	0.013	22.321	-0.435	-0.435	0.000	0.000	0.000	0.000
286	A	308	ILE	0	-0.050	-0.007	20.346	0.145	0.145	0.000	0.000	0.000	0.000
287	A	309	THR	0	-0.066	-0.063	24.901	0.470	0.470	0.000	0.000	0.000	0.000
288	A	310	LYS	1	0.867	0.908	28.735	10.350	10.350	0.000	0.000	0.000	0.000
289	A	311	VAL	0	0.059	0.036	25.725	0.378	0.378	0.000	0.000	0.000	0.000
290	A	312	PHE	0	-0.014	-0.003	25.448	0.190	0.190	0.000	0.000	0.000	0.000
291	A	313	SER	0	-0.056	-0.032	30.892	0.478	0.478	0.000	0.000	0.000	0.000
292	A	314	ASN	0	0.009	-0.028	33.939	-0.139	-0.139	0.000	0.000	0.000	0.000
293	A	315	GLY	0	-0.010	0.003	35.319	0.198	0.198	0.000	0.000	0.000	0.000
294	A	316	ALA	0	-0.025	0.007	31.269	-0.194	-0.194	0.000	0.000	0.000	0.000
295	A	317	ASP	-1	-0.821	-0.872	30.605	-9.827	-9.827	0.000	0.000	0.000	0.000
296	A	318	LEU	0	0.015	-0.012	28.253	-0.512	-0.512	0.000	0.000	0.000	0.000
297	A	319	SER	0	-0.009	-0.020	30.961	0.024	0.024	0.000	0.000	0.000	0.000
298	A	320	GLY	0	-0.034	-0.017	29.064	0.100	0.100	0.000	0.000	0.000	0.000
299	A	321	VAL	0	-0.055	-0.022	28.666	-0.123	-0.123	0.000	0.000	0.000	0.000
300	A	322	THR	0	-0.074	-0.062	31.110	0.259	0.259	0.000	0.000	0.000	0.000
301	A	323	GLU	-1	-0.910	-0.951	34.899	-8.751	-8.751	0.000	0.000	0.000	0.000
302	A	324	GLU	-1	-0.912	-0.955	36.723	-7.780	-7.780	0.000	0.000	0.000	0.000
303	A	325	ALA	0	-0.039	-0.012	38.730	0.215	0.215	0.000	0.000	0.000	0.000
304	A	326	PRO	0	-0.016	-0.019	37.751	-0.230	-0.230	0.000	0.000	0.000	0.000
305	A	327	LEU	0	0.010	0.008	32.794	0.063	0.063	0.000	0.000	0.000	0.000
306	A	328	LYS	1	0.842	0.910	32.756	8.412	8.412	0.000	0.000	0.000	0.000
307	A	329	LEU	0	-0.023	-0.006	26.825	0.128	0.128	0.000	0.000	0.000	0.000
308	A	330	SER	0	-0.001	-0.006	31.096	0.001	0.001	0.000	0.000	0.000	0.000
309	A	331	LYS	1	0.920	0.956	31.467	9.694	9.694	0.000	0.000	0.000	0.000
310	A	332	ALA	0	0.053	0.025	26.151	-0.188	-0.188	0.000	0.000	0.000	0.000
311	A	333	VAL	0	-0.018	0.000	27.143	0.061	0.061	0.000	0.000	0.000	0.000
312	A	334	HIS	0	0.042	0.020	19.604	-0.518	-0.518	0.000	0.000	0.000	0.000
313	A	335	LYS	1	0.931	0.965	23.856	11.354	11.354	0.000	0.000	0.000	0.000
314	A	336	ALA	0	0.011	0.030	20.677	-0.387	-0.387	0.000	0.000	0.000	0.000
315	A	337	VAL	0	-0.026	-0.029	22.545	0.665	0.665	0.000	0.000	0.000	0.000
316	A	338	LEU	0	0.027	0.030	20.087	-0.480	-0.480	0.000	0.000	0.000	0.000
317	A	339	THR	0	-0.035	-0.021	23.212	0.744	0.744	0.000	0.000	0.000	0.000
318	A	340	ILE	0	-0.009	0.002	20.811	-0.596	-0.596	0.000	0.000	0.000	0.000
319	A	341	ASP	-1	-0.774	-0.908	24.911	-11.058	-11.058	0.000	0.000	0.000	0.000
320	A	342	GLU	-1	-0.715	-0.828	26.235	-10.557	-10.557	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.853	0.903	25.909	10.291	10.291	0.000	0.000	0.000	0.000
322	A	344	GLY	0	0.053	0.046	24.496	0.255	0.255	0.000	0.000	0.000	0.000
323	A	345	THR	0	-0.053	-0.038	25.514	0.242	0.242	0.000	0.000	0.000	0.000
324	A	346	GLU	-1	-0.861	-0.934	27.974	-9.353	-9.353	0.000	0.000	0.000	0.000
325	A	347	ALA	0	-0.008	0.004	28.388	0.193	0.193	0.000	0.000	0.000	0.000
326	A	348	ALA	0	-0.016	-0.005	28.777	-0.320	-0.320	0.000	0.000	0.000	0.000
327	A	349	GLY	0	0.030	0.021	26.451	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	350	ALA	0	-0.002	-0.006	25.581	0.393	0.393	0.000	0.000	0.000	0.000
329	A	351	MET	0	-0.004	-0.003	26.815	-0.188	-0.188	0.000	0.000	0.000	0.000
330	A	352	PHE	0	0.003	0.012	25.295	-0.136	-0.136	0.000	0.000	0.000	0.000
331	A	353	LEU	0	0.023	0.005	27.766	0.287	0.287	0.000	0.000	0.000	0.000
332	A	354	GLU	-1	-0.792	-0.880	24.231	-12.883	-12.883	0.000	0.000	0.000	0.000
333	A	355	ALA	0	0.002	-0.001	27.852	0.359	0.359	0.000	0.000	0.000	0.000
334	A	356	ILE	0	0.015	-0.002	29.351	-0.225	-0.225	0.000	0.000	0.000	0.000
335	A	357	PRO	0	-0.018	-0.016	29.586	0.339	0.339	0.000	0.000	0.000	0.000
336	A	358	MET	0	0.003	0.001	32.763	0.009	0.009	0.000	0.000	0.000	0.000
337	A	359	SER	0	-0.017	0.004	33.300	0.187	0.187	0.000	0.000	0.000	0.000
338	A	360	ILE	0	0.006	-0.011	34.588	-0.139	-0.139	0.000	0.000	0.000	0.000
339	A	361	PRO	0	-0.013	0.015	31.437	-0.184	-0.184	0.000	0.000	0.000	0.000
340	A	362	PRO	0	-0.034	-0.018	28.664	0.201	0.201	0.000	0.000	0.000	0.000
341	A	363	GLU	-1	-0.858	-0.941	30.496	-9.294	-9.294	0.000	0.000	0.000	0.000
342	A	364	VAL	0	-0.065	-0.029	25.890	-0.070	-0.070	0.000	0.000	0.000	0.000
343	A	365	LYS	1	0.867	0.931	28.702	8.950	8.950	0.000	0.000	0.000	0.000
344	A	366	PHE	0	-0.029	-0.015	22.639	-0.147	-0.147	0.000	0.000	0.000	0.000
345	A	367	ASN	0	-0.007	-0.020	27.661	-0.210	-0.210	0.000	0.000	0.000	0.000
346	A	368	LYS	1	0.934	0.988	29.174	10.993	10.993	0.000	0.000	0.000	0.000
347	A	369	PRO	0	-0.019	-0.008	28.268	-0.448	-0.448	0.000	0.000	0.000	0.000
348	A	370	PHE	0	-0.038	-0.010	22.497	-0.146	-0.146	0.000	0.000	0.000	0.000
349	A	371	VAL	0	0.037	0.023	18.598	0.004	0.004	0.000	0.000	0.000	0.000
350	A	372	PHE	0	-0.042	-0.032	17.873	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	373	LEU	0	0.025	0.010	11.694	-0.065	-0.065	0.000	0.000	0.000	0.000
352	A	374	MET	0	-0.021	0.005	13.149	-0.114	-0.114	0.000	0.000	0.000	0.000
353	A	375	ILE	0	0.002	0.002	6.929	-1.163	-1.163	0.000	0.000	0.000	0.000
354	A	376	GLU	-1	-0.662	-0.789	6.424	-39.184	-39.184	0.000	0.000	0.000	0.000
355	A	377	GLN	0	0.029	0.006	6.263	-5.154	-5.154	0.000	0.000	0.000	0.000
360	A	382	PRO	0	0.010	0.005	6.072	2.870	2.870	0.000	0.000	0.000	0.000
361	A	383	LEU	0	0.019	0.013	9.558	1.640	1.640	0.000	0.000	0.000	0.000
362	A	384	PHE	0	0.001	-0.007	12.036	1.674	1.674	0.000	0.000	0.000	0.000
363	A	385	MET	0	-0.017	0.007	14.320	-1.440	-1.440	0.000	0.000	0.000	0.000
364	A	386	GLY	0	0.011	0.001	16.319	0.786	0.786	0.000	0.000	0.000	0.000
365	A	387	LYS	1	0.824	0.904	19.935	12.153	12.153	0.000	0.000	0.000	0.000
366	A	388	VAL	0	-0.032	0.007	22.946	0.323	0.323	0.000	0.000	0.000	0.000
367	A	389	VAL	0	0.030	0.005	26.030	0.011	0.011	0.000	0.000	0.000	0.000
368	A	390	ASN	0	0.074	0.015	29.233	0.279	0.279	0.000	0.000	0.000	0.000
369	A	391	PRO	0	0.005	0.012	29.383	-0.124	-0.124	0.000	0.000	0.000	0.000
370	A	392	THR	0	-0.053	-0.021	30.619	0.025	0.025	0.000	0.000	0.000	0.000
371	A	393	GLN	0	0.019	0.028	30.464	0.155	0.155	0.000	0.000	0.000	0.000
372	A	394	LYS	0	-0.030	0.005	28.609	0.987	0.987	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:23:PHE)