FMO DATABASE

FMODB ID: 9L952

Calculation Name: 1VLO-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VLO

Chain ID: A

ChEMBL ID:

UniProt ID: P27248

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	364
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5833933.880486
FMO2-HF: Nuclear repulsion	5692001.445429
FMO2-HF: Total energy	-141932.435057
FMO2-MP2: Total energy	-142342.588921

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-200.476	-189.177	6.114	-6.685	-10.729	-0.08

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.897

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	6	PRO	0	0.055	0.019	2.762	-4.127	-0.894	0.360	-1.650	-1.944	-0.015
4	A	7	LEU	0	-0.004	0.016	5.299	4.267	4.410	-0.001	-0.004	-0.137	0.000
5	A	8	TYR	0	-0.015	-0.006	2.443	-4.482	-1.858	4.354	-1.847	-5.132	-0.016
6	A	9	GLU	-1	-0.873	-0.936	4.532	-20.570	-20.406	-0.001	-0.018	-0.146	0.000
21	A	24	TRP	0	-0.040	-0.023	2.736	-35.326	-30.897	1.399	-3.007	-2.820	-0.049
22	A	25	MET	0	-0.024	-0.011	3.652	8.124	8.544	0.003	-0.078	-0.345	0.000
23	A	26	MET	0	-0.012	-0.004	4.216	-9.409	-9.123	0.000	-0.081	-0.205	0.000
7	A	10	GLN	0	0.063	0.036	7.299	3.372	3.372	0.000	0.000	0.000	0.000
8	A	11	HIS	0	0.003	0.008	6.081	4.317	4.317	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.063	-0.049	6.289	2.198	2.198	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.017	-0.009	9.107	2.011	2.011	0.000	0.000	0.000	0.000
11	A	14	CYS	0	-0.056	-0.002	11.836	1.705	1.705	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.023	0.013	12.650	0.804	0.804	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.042	-0.015	9.266	0.699	0.699	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.837	0.917	10.565	17.094	17.094	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.029	-0.009	5.366	-0.606	-0.606	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.012	-0.004	9.138	2.491	2.491	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.836	-0.919	8.046	-39.018	-39.018	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.033	-0.020	7.708	4.012	4.012	0.000	0.000	0.000	0.000
19	A	22	HIS	0	0.017	0.003	7.932	-2.933	-2.933	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.013	0.010	6.782	-1.261	-1.261	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.029	0.009	6.938	2.933	2.933	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.011	0.021	10.139	1.054	1.054	0.000	0.000	0.000	0.000
26	A	29	HIS	0	-0.053	-0.036	13.369	1.290	1.290	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.001	-0.027	10.696	-1.148	-1.148	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.048	-0.026	15.222	0.544	0.544	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.069	-0.040	18.266	0.639	0.639	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.060	0.015	18.866	0.041	0.041	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.008	0.015	20.317	0.081	0.081	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.821	-0.902	22.993	-12.061	-12.061	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.797	-0.915	17.007	-17.649	-17.649	0.000	0.000	0.000	0.000
34	A	37	HIS	0	0.005	0.016	20.979	-0.596	-0.596	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.024	-0.007	22.862	0.129	0.129	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.008	0.018	22.520	0.365	0.365	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.019	0.000	20.732	0.198	0.198	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.733	0.834	23.941	12.358	12.358	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.074	-0.053	27.345	0.491	0.491	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.830	-0.896	26.710	-11.162	-11.162	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.005	0.007	23.132	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.026	0.007	20.301	0.006	0.006	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.070	-0.023	15.126	0.111	0.111	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.008	0.002	13.611	-0.342	-0.342	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.714	-0.809	7.511	-38.144	-38.144	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.032	-0.030	10.301	-0.447	-0.447	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.028	-0.007	6.906	2.085	2.085	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.026	0.000	6.007	-3.587	-3.587	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.059	-0.023	6.946	1.798	1.798	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.005	0.012	9.891	-1.891	-1.891	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.015	0.005	11.358	2.266	2.266	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.005	0.002	14.113	-0.655	-0.655	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.795	-0.858	16.782	-15.602	-15.602	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.012	-0.005	19.840	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.867	0.914	23.006	12.303	12.303	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.141	0.078	26.029	0.021	0.021	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.047	-0.026	29.644	-0.109	-0.109	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.824	0.897	32.059	9.298	9.298	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.015	-0.009	26.229	-0.200	-0.200	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.747	0.830	28.955	9.453	9.453	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.825	-0.886	31.084	-8.951	-8.951	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.054	0.028	24.509	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.001	-0.007	24.547	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.761	0.852	28.509	8.771	8.771	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.040	0.045	30.600	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.035	-0.014	23.574	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.029	-0.008	24.355	-0.336	-0.336	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.089	0.056	28.203	0.424	0.424	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.002	0.002	29.324	0.781	0.781	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.733	-0.848	30.804	-9.179	-9.179	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.033	0.011	27.983	0.095	0.095	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.011	0.000	31.104	0.024	0.024	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.914	0.961	33.091	9.298	9.298	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.046	-0.008	27.775	0.110	0.110	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.019	0.008	32.100	0.030	0.030	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.899	0.955	33.466	8.840	8.840	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.007	-0.014	30.685	-0.359	-0.359	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.070	0.029	27.111	0.136	0.136	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.753	0.894	27.079	10.346	10.346	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.045	0.013	24.507	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.085	-0.046	26.012	0.518	0.518	0.000	0.000	0.000	0.000
82	A	85	TYR	0	-0.032	-0.048	22.634	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.010	-0.027	24.516	0.884	0.884	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.068	0.047	24.114	-0.599	-0.599	0.000	0.000	0.000	0.000
85	A	88	MET	0	-0.012	0.022	20.219	0.526	0.526	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.001	0.004	24.825	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.013	-0.011	26.885	0.395	0.395	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.029	-0.007	28.467	0.263	0.263	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.029	-0.011	31.427	0.368	0.368	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.027	0.014	31.829	0.199	0.199	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.001	0.009	28.982	0.009	0.009	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.026	-0.022	23.312	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.026	0.004	20.948	-0.316	-0.316	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.743	-0.852	17.176	-18.577	-18.577	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.893	-0.928	20.261	-13.833	-13.833	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.007	0.010	19.476	-0.806	-0.806	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.023	-0.015	19.734	0.971	0.971	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.022	0.005	20.679	-0.480	-0.480	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.006	-0.013	19.686	0.341	0.341	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.013	0.014	24.501	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	104	PHE	0	-0.042	-0.007	22.511	0.043	0.043	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.025	0.006	28.277	0.396	0.396	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.779	-0.866	29.898	-9.699	-9.699	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.871	-0.919	29.854	-10.742	-10.742	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.042	-0.014	22.157	-0.320	-0.320	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.042	0.015	24.862	0.353	0.353	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.834	0.905	18.193	16.117	16.117	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.001	0.006	18.958	0.637	0.637	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.011	-0.014	14.511	-0.851	-0.851	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.049	0.037	13.842	0.908	0.908	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.044	0.007	12.444	-2.834	-2.834	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.036	0.019	7.716	-1.562	-1.562	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.050	-0.022	9.850	-0.282	-0.282	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.049	-0.043	12.580	0.302	0.302	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.761	0.833	9.288	30.685	30.685	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.827	-0.912	11.491	-23.634	-23.634	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.757	0.884	14.633	16.716	16.716	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.801	-0.928	16.465	-16.048	-16.048	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.002	-0.004	13.489	1.043	1.043	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.023	0.014	17.686	1.185	1.185	0.000	0.000	0.000	0.000
121	A	124	TRP	0	0.038	0.002	20.185	0.970	0.970	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.009	-0.011	18.858	0.756	0.756	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.002	-0.031	20.463	0.618	0.618	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.071	-0.032	23.123	0.940	0.940	0.000	0.000	0.000	0.000
125	A	128	HIS	1	0.837	0.918	25.690	11.943	11.943	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.064	0.041	24.975	0.368	0.368	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.936	-0.961	26.992	-9.760	-9.760	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.030	0.016	28.981	0.252	0.252	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.053	-0.038	30.014	0.365	0.365	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.026	-0.005	30.454	0.156	0.156	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.105	-0.041	25.077	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.911	-0.949	22.842	-13.412	-13.412	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.002	-0.012	18.601	-0.113	-0.113	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.008	-0.005	17.947	-0.538	-0.538	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.006	-0.003	12.286	0.073	0.073	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.740	0.822	13.793	18.391	18.391	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.743	-0.836	8.733	-31.060	-31.060	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.833	-0.879	9.116	-23.790	-23.790	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.071	-0.030	11.726	0.925	0.925	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.032	0.008	9.358	-3.500	-3.500	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.030	-0.027	10.479	3.611	3.611	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.016	0.003	11.741	-1.786	-1.786	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.016	0.018	14.211	1.554	1.554	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.011	-0.004	16.796	-0.252	-0.252	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.019	-0.013	19.622	0.972	0.972	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.107	0.036	22.058	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.055	-0.009	25.461	0.040	0.040	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.040	-0.035	27.691	0.494	0.494	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.021	-0.008	22.996	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.040	-0.030	24.260	0.074	0.074	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.013	0.007	26.238	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.846	0.905	24.030	12.085	12.085	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.025	0.025	22.281	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.012	0.008	23.490	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.072	-0.050	25.242	0.329	0.329	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.018	-0.008	20.287	0.215	0.215	0.000	0.000	0.000	0.000
157	A	160	PHE	0	-0.026	0.005	22.088	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	161	ASN	0	0.041	0.018	25.525	0.723	0.723	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.820	-0.925	27.976	-9.718	-9.718	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.025	-0.009	29.898	0.174	0.174	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.011	-0.020	23.125	0.139	0.139	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.842	0.925	27.812	10.558	10.558	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.025	-0.013	30.060	0.237	0.237	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.031	-0.014	28.730	0.205	0.205	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.006	-0.015	26.410	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.906	-0.935	29.824	-9.313	-9.313	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.013	0.001	33.360	0.155	0.155	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.027	0.005	26.166	0.271	0.271	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.843	0.915	31.334	9.036	9.036	0.000	0.000	0.000	0.000
170	A	173	PRO	0	0.052	0.024	28.558	-0.346	-0.346	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.014	-0.012	24.518	0.345	0.345	0.000	0.000	0.000	0.000
172	A	175	PHE	0	0.000	0.008	26.563	0.573	0.573	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.014	0.008	23.539	-0.528	-0.528	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.007	0.006	24.244	0.394	0.394	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.003	-0.003	19.991	-0.751	-0.751	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.009	0.002	23.813	0.675	0.675	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.019	0.012	24.412	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.829	-0.913	19.118	-15.525	-15.525	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.032	0.000	18.767	-0.960	-0.960	0.000	0.000	0.000	0.000
180	A	183	PHE	0	-0.018	-0.005	18.544	0.916	0.916	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.021	0.008	19.637	-0.785	-0.785	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.043	0.018	20.771	0.680	0.680	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.049	-0.034	22.617	-0.407	-0.407	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.027	-0.044	20.008	0.750	0.750	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.048	0.008	20.487	-0.087	-0.087	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.085	-0.054	17.900	-0.136	-0.136	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.075	0.011	20.559	0.085	0.085	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.038	0.017	22.877	0.432	0.432	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.829	-0.874	25.070	-10.658	-10.658	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.004	0.004	26.155	-0.168	-0.168	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.025	0.000	23.640	-0.311	-0.311	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.004	-0.005	21.814	0.546	0.546	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.878	-0.900	17.069	-18.483	-18.483	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.014	-0.014	17.290	0.923	0.923	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.001	0.008	14.743	-1.374	-1.374	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.019	-0.008	13.577	1.685	1.685	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.060	0.035	13.584	-1.807	-1.807	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.022	0.015	8.743	-1.013	-1.013	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.928	-0.972	10.316	-21.888	-21.888	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.826	0.895	12.576	17.615	17.615	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.008	0.013	9.883	0.812	0.812	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.027	0.002	10.108	0.650	0.650	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.853	-0.939	11.503	-17.161	-17.161	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.011	0.005	14.945	1.055	1.055	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.055	-0.006	12.287	0.051	0.051	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.812	0.902	13.902	17.734	17.734	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.063	0.032	15.941	0.718	0.718	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.001	-0.003	16.334	0.784	0.784	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.014	-0.004	15.820	0.576	0.576	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.935	-0.963	18.771	-14.229	-14.229	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.030	-0.002	21.528	0.700	0.700	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.008	-0.010	22.472	0.439	0.439	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.026	-0.005	19.309	0.400	0.400	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.950	0.979	19.305	13.790	13.790	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.018	0.020	14.247	-0.272	-0.272	0.000	0.000	0.000	0.000
216	A	219	CYS	0	-0.082	-0.027	15.599	1.261	1.261	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.033	0.010	13.412	-1.285	-1.285	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.016	-0.029	9.837	1.386	1.386	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.017	-0.002	14.127	0.836	0.836	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.023	0.010	17.607	0.761	0.761	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.939	0.978	14.262	21.146	21.146	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.834	-0.900	17.726	-14.781	-14.781	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.020	-0.022	19.631	0.590	0.590	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.058	-0.023	20.269	0.725	0.725	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.771	0.865	19.855	15.293	15.293	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.016	0.002	22.641	0.598	0.598	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.675	-0.807	24.901	-10.917	-10.917	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.019	0.001	25.319	0.587	0.587	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.021	-0.018	27.343	0.237	0.237	0.000	0.000	0.000	0.000
230	A	233	MET	0	-0.122	-0.034	23.134	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.053	0.009	23.542	0.029	0.029	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.016	0.013	16.678	-0.757	-0.757	0.000	0.000	0.000	0.000
233	A	236	TYR	0	0.032	-0.003	18.101	0.492	0.492	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.012	-0.006	19.070	-0.741	-0.741	0.000	0.000	0.000	0.000
235	A	238	GLN	0	-0.035	-0.011	19.570	0.564	0.564	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.744	-0.827	23.250	-12.531	-12.531	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.035	-0.020	22.114	0.685	0.685	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.781	-0.868	23.259	-12.949	-12.949	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.743	-0.862	23.056	-12.757	-12.757	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.098	-0.067	26.029	0.600	0.600	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.075	-0.020	27.715	0.469	0.469	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.049	0.018	28.814	-0.253	-0.253	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.046	0.010	28.818	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.045	-0.024	30.179	0.012	0.012	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.017	-0.004	32.298	0.137	0.137	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.011	0.008	27.628	-0.108	-0.108	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.015	-0.010	28.679	0.010	0.010	0.000	0.000	0.000	0.000
248	A	251	MET	0	0.045	0.041	25.269	-0.095	-0.095	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.027	0.030	30.040	0.059	0.059	0.000	0.000	0.000	0.000
250	A	253	TRP	0	-0.042	-0.025	28.415	0.247	0.247	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.080	-0.056	28.141	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.001	0.014	31.280	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.071	-0.032	33.601	0.313	0.313	0.000	0.000	0.000	0.000
254	A	257	TRP	0	0.049	0.017	35.534	0.067	0.067	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.875	-0.913	38.468	-7.298	-7.298	0.000	0.000	0.000	0.000
256	A	259	PRO	0	-0.076	-0.052	38.268	-0.227	-0.227	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.034	-0.007	40.144	-0.161	-0.161	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.954	-0.963	41.783	-7.600	-7.600	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.709	0.840	32.202	9.344	9.344	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.834	-0.918	36.694	-8.831	-8.831	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.025	-0.026	32.032	-0.203	-0.203	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.033	-0.006	28.315	0.153	0.153	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.029	0.013	31.239	-0.233	-0.233	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.751	0.885	33.180	8.283	8.283	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.829	-0.933	35.986	-8.273	-8.273	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.025	-0.006	35.212	0.161	0.161	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.004	-0.006	32.900	0.050	0.050	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.894	-0.949	36.225	-7.715	-7.715	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.036	0.026	39.842	0.127	0.127	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.003	0.001	34.212	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	274	ARG	1	0.897	0.955	38.980	7.870	7.870	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.996	-0.991	40.539	-7.038	-7.038	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.092	-0.049	41.874	0.245	0.245	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.013	0.018	41.108	0.092	0.092	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.054	-0.049	36.087	-0.097	-0.097	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.900	-0.959	34.814	-8.988	-8.988	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.837	0.917	35.201	7.917	7.917	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.014	0.010	28.723	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.048	-0.024	33.008	0.238	0.238	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.004	-0.003	32.782	-0.395	-0.395	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.024	-0.005	33.239	0.369	0.369	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.007	-0.012	33.607	-0.306	-0.306	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.024	0.001	34.062	0.331	0.331	0.000	0.000	0.000	0.000
284	A	287	THR	0	0.051	0.015	35.850	-0.188	-0.188	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.918	-0.958	38.362	-7.585	-7.585	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.943	0.978	36.975	8.090	8.090	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.028	0.002	34.466	0.172	0.172	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.021	-0.008	27.834	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	292	LEU	0	0.003	0.008	30.680	0.107	0.107	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.937	0.961	27.556	10.278	10.278	0.000	0.000	0.000	0.000
291	A	294	ASN	0	0.112	0.043	22.721	0.651	0.651	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.942	-0.967	25.520	-12.211	-12.211	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.083	-0.026	29.236	0.380	0.380	0.000	0.000	0.000	0.000
294	A	297	PRO	0	-0.003	-0.009	32.225	0.028	0.028	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.002	-0.001	34.582	0.098	0.098	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.838	0.895	37.350	8.246	8.246	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.027	0.004	39.695	0.060	0.060	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.014	-0.012	43.956	0.042	0.042	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.738	-0.825	46.632	-6.741	-6.741	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.001	-0.013	48.153	0.114	0.114	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.062	-0.029	50.925	0.045	0.045	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.001	0.013	51.601	0.093	0.093	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.081	-0.054	47.888	0.018	0.018	0.000	0.000	0.000	0.000
304	A	307	GLN	0	-0.009	-0.002	46.063	-0.191	-0.191	0.000	0.000	0.000	0.000
305	A	308	HIS	1	0.809	0.882	41.885	7.246	7.246	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.797	-0.879	37.620	-8.338	-8.338	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.049	0.031	36.158	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.062	-0.022	30.502	0.068	0.068	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.025	-0.014	28.445	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.060	-0.050	26.506	0.024	0.024	0.000	0.000	0.000	0.000
311	A	314	SER	0	0.027	-0.010	24.115	-0.798	-0.798	0.000	0.000	0.000	0.000
312	A	315	GLY	0	-0.025	-0.012	25.669	0.508	0.508	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.050	0.020	23.843	-0.363	-0.363	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.028	-0.001	26.512	0.690	0.690	0.000	0.000	0.000	0.000
315	A	318	SER	0	-0.006	-0.027	26.825	-0.306	-0.306	0.000	0.000	0.000	0.000
316	A	319	PRO	0	-0.013	-0.020	24.962	0.414	0.414	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.037	-0.035	28.300	0.210	0.210	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.027	-0.009	30.501	0.348	0.348	0.000	0.000	0.000	0.000
319	A	322	GLY	0	-0.009	0.011	32.013	0.324	0.324	0.000	0.000	0.000	0.000
320	A	323	TYR	0	-0.036	-0.029	32.903	0.320	0.320	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.053	-0.019	30.382	-0.321	-0.321	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.008	0.000	27.998	0.397	0.397	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.003	-0.005	28.998	-0.341	-0.341	0.000	0.000	0.000	0.000
324	A	327	LEU	0	0.016	0.030	26.191	0.437	0.437	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.030	0.008	29.576	-0.174	-0.174	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.939	0.999	28.773	10.626	10.626	0.000	0.000	0.000	0.000
327	A	330	VAL	0	-0.006	-0.012	32.911	0.101	0.101	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.043	0.024	36.712	0.016	0.016	0.000	0.000	0.000	0.000
329	A	332	GLU	-1	-0.761	-0.856	39.720	-7.748	-7.748	0.000	0.000	0.000	0.000
330	A	333	GLY	0	-0.023	-0.024	42.039	0.115	0.115	0.000	0.000	0.000	0.000
331	A	334	ILE	0	-0.061	-0.021	39.430	0.104	0.104	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.019	0.006	43.370	0.085	0.085	0.000	0.000	0.000	0.000
333	A	336	GLU	-1	-0.915	-0.978	43.091	-7.412	-7.412	0.000	0.000	0.000	0.000
334	A	337	THR	0	-0.078	-0.032	42.264	-0.092	-0.092	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.020	0.019	39.532	0.060	0.060	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.010	0.003	41.299	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.032	0.027	35.492	-0.178	-0.178	0.000	0.000	0.000	0.000
338	A	341	GLN	0	0.018	0.001	37.014	0.223	0.223	0.000	0.000	0.000	0.000
339	A	342	ILE	0	0.008	-0.006	34.680	-0.323	-0.323	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.833	0.894	36.931	8.580	8.580	0.000	0.000	0.000	0.000
341	A	344	ASN	0	0.002	0.002	38.710	0.154	0.154	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.898	0.942	40.599	7.746	7.746	0.000	0.000	0.000	0.000
343	A	346	GLU	-1	-0.891	-0.930	41.014	-7.374	-7.374	0.000	0.000	0.000	0.000
344	A	347	MET	0	-0.043	-0.019	38.641	0.135	0.135	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.021	0.006	40.429	-0.149	-0.149	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.027	-0.010	36.685	-0.120	-0.120	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.961	0.987	39.394	8.017	8.017	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.013	0.009	38.218	-0.310	-0.310	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.045	-0.038	35.318	0.175	0.175	0.000	0.000	0.000	0.000
350	A	353	LYS	1	0.998	0.988	35.905	8.186	8.186	0.000	0.000	0.000	0.000
351	A	354	PRO	0	0.030	0.033	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.010	-0.017	30.549	-0.292	-0.292	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.046	-0.008	29.662	0.435	0.435	0.000	0.000	0.000	0.000
354	A	357	VAL	0	0.002	-0.013	29.337	0.346	0.346	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.934	0.962	29.664	10.028	10.028	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.081	-0.029	29.844	0.114	0.114	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.074	0.033	29.937	0.339	0.339	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.861	0.940	31.259	8.439	8.439	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.063	0.032	33.402	-0.213	-0.213	0.000	0.000	0.000	0.000
360	A	363	VAL	0	-0.025	-0.017	33.868	0.235	0.235	0.000	0.000	0.000	0.000
361	A	364	ALA	0	0.018	-0.009	36.474	0.108	0.108	0.000	0.000	0.000	0.000
362	A	365	GLY	0	-0.025	0.004	39.067	0.183	0.183	0.000	0.000	0.000	0.000
363	A	366	LEU	0	-0.107	-0.067	35.100	0.066	0.066	0.000	0.000	0.000	0.000
364	A	367	CYS	-1	-0.943	-0.941	39.150	-7.695	-7.695	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)