FMO DATABASE

FMODB ID: 4Q42N

Calculation Name: 2GQ1-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GQ1

Chain ID: A

ChEMBL ID:

UniProt ID: P0A993

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	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4727838.157758
FMO2-HF: Nuclear repulsion	4605657.673729
FMO2-HF: Total energy	-122180.484029
FMO2-MP2: Total energy	-122535.6097

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-86.865	-96.207	24.913	-4.83	-10.741	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.937

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.017	-0.020	2.562	4.987	5.646	3.487	-0.114	-4.032	-0.014
4	A	4	LEU	0	0.014	0.004	4.240	0.546	0.484	0.028	0.172	-0.139	0.000
6	A	6	GLU	-1	-0.788	-0.881	4.787	-42.330	-42.134	0.003	-0.054	-0.146	0.000
162	A	184	LEU	0	-0.051	-0.024	2.789	-1.057	-0.547	0.137	-0.126	-0.521	-0.002
164	A	186	VAL	0	-0.054	-0.044	3.086	0.880	1.253	0.062	-0.070	-0.365	0.000
166	A	188	CYS	0	-0.017	-0.032	2.276	-1.572	-12.710	21.193	-4.768	-5.287	0.013
167	A	189	LEU	0	-0.015	-0.012	4.456	2.231	2.266	0.004	0.132	-0.170	0.001
168	A	190	CYS	0	-0.072	-0.020	5.071	-4.108	-4.023	-0.001	-0.002	-0.081	0.000
5	A	5	GLY	0	-0.042	-0.018	7.316	1.743	1.743	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.009	-0.008	7.945	0.927	0.927	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.009	0.003	9.620	1.501	1.501	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.008	0.001	11.835	1.206	1.206	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.808	-0.862	9.912	-29.115	-29.115	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.762	0.871	12.303	24.821	24.821	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.019	-0.033	15.585	1.815	1.815	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.016	0.004	18.292	1.237	1.237	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.821	-0.872	16.991	-16.982	-16.982	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.008	-0.015	20.277	0.146	0.146	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.006	-0.005	22.120	0.390	0.390	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.014	0.021	22.118	0.654	0.654	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.016	0.039	22.201	-0.295	-0.295	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.034	0.000	16.529	-0.355	-0.355	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.005	0.012	17.584	-0.658	-0.658	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.762	-0.859	18.883	-11.537	-11.537	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.039	0.026	16.322	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.044	-0.037	13.387	-0.861	-0.861	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.003	0.016	15.342	-0.459	-0.459	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.044	0.027	17.953	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.060	0.018	14.183	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.096	-0.067	13.691	-1.291	-1.291	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.006	0.026	14.979	0.067	0.067	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.020	0.020	16.471	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.890	0.939	10.122	20.203	20.203	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.039	-0.010	14.024	-0.408	-0.408	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.066	0.025	15.918	0.222	0.222	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.006	0.014	14.719	0.150	0.150	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.865	0.929	9.720	20.308	20.308	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.049	-0.016	15.180	0.290	0.290	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.038	0.021	18.833	0.373	0.373	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.029	0.035	15.142	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.810	0.892	15.164	14.726	14.726	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.914	-0.960	18.947	-10.649	-10.649	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.039	-0.013	20.880	0.427	0.427	0.000	0.000	0.000	0.000
41	A	41	ASN	-1	-0.948	-0.951	18.853	-12.780	-12.780	0.000	0.000	0.000	0.000
42	A	64	LYS	2	1.674	1.822	30.941	17.914	17.914	0.000	0.000	0.000	0.000
43	A	65	LEU	0	0.159	0.075	26.371	0.139	0.139	0.000	0.000	0.000	0.000
44	A	66	ASP	-1	-0.721	-0.821	27.666	-9.593	-9.593	0.000	0.000	0.000	0.000
45	A	67	LEU	0	0.060	0.030	28.938	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	68	PHE	0	0.019	0.012	23.076	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	69	ALA	0	0.033	0.001	24.303	-0.247	-0.247	0.000	0.000	0.000	0.000
48	A	70	ASN	0	-0.018	-0.012	24.988	-0.386	-0.386	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.817	-0.907	27.074	-9.260	-9.260	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.873	0.948	22.353	10.680	10.680	0.000	0.000	0.000	0.000
51	A	73	LEU	0	-0.005	0.003	20.718	-0.444	-0.444	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.785	0.882	23.373	8.843	8.843	0.000	0.000	0.000	0.000
53	A	75	ALA	0	-0.002	-0.004	24.884	0.028	0.028	0.000	0.000	0.000	0.000
54	A	76	ALA	0	-0.044	-0.024	19.944	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	77	LEU	0	-0.016	-0.025	21.726	-0.348	-0.348	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.957	1.004	23.473	9.008	9.008	0.000	0.000	0.000	0.000
57	A	79	ALA	0	-0.036	-0.024	22.263	0.064	0.064	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.804	0.892	15.909	14.007	14.007	0.000	0.000	0.000	0.000
59	A	81	ASP	-1	-0.827	-0.895	22.207	-10.117	-10.117	0.000	0.000	0.000	0.000
60	A	82	ILE	0	-0.029	0.000	21.861	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	83	VAL	0	-0.031	-0.023	24.463	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.047	0.028	27.220	0.109	0.109	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.041	0.009	30.296	0.301	0.301	0.000	0.000	0.000	0.000
64	A	86	ILE	0	-0.079	-0.041	27.134	-0.343	-0.343	0.000	0.000	0.000	0.000
65	A	87	ALA	0	0.071	0.042	30.296	0.326	0.326	0.000	0.000	0.000	0.000
66	A	88	SER	0	0.004	-0.030	30.067	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	89	GLU	-1	-0.738	-0.851	30.820	-8.245	-8.245	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-1.006	-1.010	30.724	-8.807	-8.807	0.000	0.000	0.000	0.000
69	A	91	GLU	-1	-0.832	-0.889	32.316	-8.670	-8.670	0.000	0.000	0.000	0.000
70	A	92	ASP	-1	-0.934	-0.966	35.593	-7.486	-7.486	0.000	0.000	0.000	0.000
71	A	93	GLU	-1	-0.914	-0.950	38.108	-7.112	-7.112	0.000	0.000	0.000	0.000
72	A	94	ILE	0	-0.059	-0.026	35.139	-0.249	-0.249	0.000	0.000	0.000	0.000
73	A	95	VAL	0	-0.028	-0.013	32.348	0.145	0.145	0.000	0.000	0.000	0.000
74	A	96	VAL	0	0.012	0.009	32.847	-0.276	-0.276	0.000	0.000	0.000	0.000
75	A	97	PHE	0	-0.060	-0.044	26.930	0.016	0.016	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.900	-0.949	32.402	-7.821	-7.821	0.000	0.000	0.000	0.000
77	A	99	GLY	0	-0.032	-0.021	32.718	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	100	CYS	0	-0.045	-0.032	28.946	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.836	-0.928	31.307	-7.838	-7.838	0.000	0.000	0.000	0.000
80	A	102	HIS	0	-0.094	-0.050	28.416	0.201	0.201	0.000	0.000	0.000	0.000
81	A	103	ALA	0	-0.014	0.014	28.479	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	104	LYS	1	0.866	0.892	26.909	11.012	11.012	0.000	0.000	0.000	0.000
83	A	105	TYR	0	-0.083	-0.059	25.159	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	106	VAL	0	0.044	0.038	28.557	0.104	0.104	0.000	0.000	0.000	0.000
85	A	107	VAL	0	-0.057	-0.034	24.200	-0.366	-0.366	0.000	0.000	0.000	0.000
86	A	108	LEU	0	0.025	0.027	27.230	0.282	0.282	0.000	0.000	0.000	0.000
87	A	109	MET	0	-0.035	-0.039	25.311	-0.662	-0.662	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.788	-0.889	26.297	-9.926	-9.926	0.000	0.000	0.000	0.000
89	A	111	PRO	0	-0.004	-0.010	25.119	-0.572	-0.572	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.038	-0.022	24.156	-0.489	-0.489	0.000	0.000	0.000	0.000
91	A	113	ASP	-1	-0.666	-0.800	25.023	-10.685	-10.685	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.019	-0.003	26.285	-0.259	-0.259	0.000	0.000	0.000	0.000
93	A	115	SER	0	-0.032	-0.043	27.965	0.137	0.137	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.036	-0.024	28.991	0.115	0.115	0.000	0.000	0.000	0.000
95	A	117	ASN	0	-0.051	-0.028	27.227	0.433	0.433	0.000	0.000	0.000	0.000
96	A	118	ILE	0	0.019	0.015	24.725	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.926	-0.957	28.034	-9.103	-9.103	0.000	0.000	0.000	0.000
98	A	120	VAL	0	-0.074	-0.039	30.073	0.202	0.202	0.000	0.000	0.000	0.000
99	A	121	ASN	0	-0.053	-0.024	24.207	-0.282	-0.282	0.000	0.000	0.000	0.000
100	A	122	VAL	0	-0.039	-0.009	25.670	-0.344	-0.344	0.000	0.000	0.000	0.000
101	A	123	SER	0	-0.021	-0.027	21.613	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	124	VAL	0	0.023	0.029	22.507	0.455	0.455	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.009	-0.011	21.287	-0.742	-0.742	0.000	0.000	0.000	0.000
104	A	126	THR	0	-0.062	-0.015	20.552	0.213	0.213	0.000	0.000	0.000	0.000
105	A	127	ILE	0	0.006	-0.002	21.208	-0.744	-0.744	0.000	0.000	0.000	0.000
106	A	128	PHE	0	-0.007	-0.005	17.392	0.147	0.147	0.000	0.000	0.000	0.000
107	A	129	SER	0	0.002	-0.019	23.085	-0.273	-0.273	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.013	-0.006	21.084	0.115	0.115	0.000	0.000	0.000	0.000
109	A	131	TYR	0	0.068	0.026	25.434	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	132	ARG	1	0.912	0.957	28.632	9.403	9.403	0.000	0.000	0.000	0.000
111	A	133	ARG	1	0.784	0.892	30.188	8.508	8.508	0.000	0.000	0.000	0.000
112	A	134	VAL	0	-0.020	-0.021	33.349	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	135	THR	0	0.003	-0.011	36.853	0.142	0.142	0.000	0.000	0.000	0.000
114	A	136	PRO	0	-0.019	-0.018	37.083	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	137	VAL	0	-0.022	0.005	33.660	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	138	GLY	0	-0.029	-0.019	35.721	0.171	0.171	0.000	0.000	0.000	0.000
117	A	139	THR	0	-0.037	-0.022	37.279	0.253	0.253	0.000	0.000	0.000	0.000
118	A	140	PRO	0	0.028	0.030	36.996	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	141	VAL	0	-0.058	-0.013	33.455	0.066	0.066	0.000	0.000	0.000	0.000
120	A	142	THR	0	0.017	-0.006	36.686	0.161	0.161	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.824	-0.941	37.620	-7.592	-7.592	0.000	0.000	0.000	0.000
122	A	144	GLU	-1	-0.945	-0.958	38.116	-7.404	-7.404	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.769	-0.857	34.244	-8.348	-8.348	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.002	-0.012	31.460	-0.325	-0.325	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.016	0.007	34.538	-0.161	-0.161	0.000	0.000	0.000	0.000
126	A	148	GLN	0	-0.040	-0.034	33.134	0.131	0.131	0.000	0.000	0.000	0.000
127	A	149	PRO	0	0.030	0.021	34.201	-0.177	-0.177	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.048	0.017	31.205	-0.206	-0.206	0.000	0.000	0.000	0.000
129	A	151	ASN	0	-0.074	-0.064	30.137	-0.401	-0.401	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.905	0.960	31.508	8.656	8.656	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.044	0.011	26.321	-0.279	-0.279	0.000	0.000	0.000	0.000
132	A	154	VAL	0	-0.027	-0.014	24.834	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	155	ALA	0	-0.042	-0.041	20.606	-0.626	-0.626	0.000	0.000	0.000	0.000
134	A	156	ALA	0	-0.005	0.026	21.543	0.547	0.547	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.006	-0.020	19.048	-0.784	-0.784	0.000	0.000	0.000	0.000
136	A	158	TYR	0	0.007	-0.014	17.488	0.753	0.753	0.000	0.000	0.000	0.000
137	A	159	VAL	0	-0.041	-0.015	15.673	-1.154	-1.154	0.000	0.000	0.000	0.000
138	A	160	VAL	0	0.010	0.007	16.266	0.813	0.813	0.000	0.000	0.000	0.000
139	A	161	TYR	0	0.002	-0.022	16.714	-1.300	-1.300	0.000	0.000	0.000	0.000
140	A	162	GLY	0	0.061	0.018	17.782	0.813	0.813	0.000	0.000	0.000	0.000
141	A	163	SER	0	-0.034	-0.014	17.909	-0.258	-0.258	0.000	0.000	0.000	0.000
142	A	164	SER	0	-0.026	-0.008	12.645	-1.044	-1.044	0.000	0.000	0.000	0.000
143	A	165	THR	0	0.033	0.001	13.643	0.902	0.902	0.000	0.000	0.000	0.000
144	A	166	MET	0	-0.059	-0.026	11.318	-1.335	-1.335	0.000	0.000	0.000	0.000
145	A	167	LEU	0	-0.018	0.010	11.999	1.100	1.100	0.000	0.000	0.000	0.000
146	A	168	VAL	0	-0.017	-0.019	12.682	-1.472	-1.472	0.000	0.000	0.000	0.000
147	A	169	TYR	0	0.027	0.005	12.538	0.231	0.231	0.000	0.000	0.000	0.000
148	A	170	THR	0	-0.026	-0.027	16.903	-0.457	-0.457	0.000	0.000	0.000	0.000
149	A	171	THR	0	-0.017	-0.038	18.607	0.457	0.457	0.000	0.000	0.000	0.000
150	A	172	GLY	0	0.041	0.029	21.068	0.409	0.409	0.000	0.000	0.000	0.000
151	A	173	CYS	0	-0.070	-0.013	19.769	0.361	0.361	0.000	0.000	0.000	0.000
152	A	174	GLY	0	0.000	-0.002	18.953	-0.907	-0.907	0.000	0.000	0.000	0.000
153	A	175	VAL	0	-0.004	0.021	16.589	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	176	HIS	1	0.772	0.859	12.546	18.183	18.183	0.000	0.000	0.000	0.000
155	A	177	ALA	0	0.027	0.005	11.861	1.034	1.034	0.000	0.000	0.000	0.000
156	A	178	PHE	0	0.026	-0.003	7.335	-2.722	-2.722	0.000	0.000	0.000	0.000
157	A	179	THR	0	0.041	0.010	7.403	2.495	2.495	0.000	0.000	0.000	0.000
158	A	180	TYR	0	-0.021	-0.011	7.473	-2.404	-2.404	0.000	0.000	0.000	0.000
159	A	181	ASP	-1	-0.787	-0.887	5.704	-29.690	-29.690	0.000	0.000	0.000	0.000
160	A	182	PRO	0	-0.038	-0.047	7.715	0.302	0.302	0.000	0.000	0.000	0.000
161	A	183	SER	0	-0.033	-0.011	8.939	1.930	1.930	0.000	0.000	0.000	0.000
163	A	185	GLY	0	0.031	0.041	6.398	0.159	0.159	0.000	0.000	0.000	0.000
165	A	187	PHE	0	0.019	0.013	6.467	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	191	GLN	0	-0.005	0.001	7.744	0.499	0.499	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.822	-0.887	10.265	-24.789	-24.789	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.951	0.975	11.716	16.830	16.830	0.000	0.000	0.000	0.000
172	A	194	MET	0	0.006	0.010	15.165	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	195	ARG	1	0.857	0.929	16.697	13.876	13.876	0.000	0.000	0.000	0.000
174	A	196	PHE	0	0.045	0.046	20.296	-0.308	-0.308	0.000	0.000	0.000	0.000
175	A	197	PRO	0	-0.049	-0.009	22.622	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	198	GLU	-1	-0.939	-0.979	24.180	-10.108	-10.108	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.950	0.977	27.519	9.845	9.845	0.000	0.000	0.000	0.000
178	A	200	GLY	0	0.023	0.014	28.320	-0.373	-0.373	0.000	0.000	0.000	0.000
179	A	201	LYS	1	0.913	0.949	28.794	10.720	10.720	0.000	0.000	0.000	0.000
180	A	202	THR	0	-0.011	0.000	27.702	0.219	0.219	0.000	0.000	0.000	0.000
181	A	203	TYR	0	-0.052	-0.047	30.266	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	204	SER	0	0.000	-0.015	29.433	-0.119	-0.119	0.000	0.000	0.000	0.000
183	A	205	ILE	0	0.036	0.015	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	206	ASN	0	0.020	0.016	34.750	0.063	0.063	0.000	0.000	0.000	0.000
185	A	207	GLU	-1	-0.768	-0.875	36.868	-7.524	-7.524	0.000	0.000	0.000	0.000
186	A	208	GLY	0	0.029	0.022	39.489	0.206	0.206	0.000	0.000	0.000	0.000
187	A	209	ASN	0	-0.011	-0.006	40.106	0.340	0.340	0.000	0.000	0.000	0.000
188	A	210	TYR	0	-0.014	0.000	42.595	0.203	0.203	0.000	0.000	0.000	0.000
189	A	211	ILE	0	-0.034	-0.035	43.810	0.068	0.068	0.000	0.000	0.000	0.000
190	A	212	LYS	1	0.906	0.941	44.115	6.946	6.946	0.000	0.000	0.000	0.000
191	A	213	PHE	0	0.003	0.010	39.283	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	214	PRO	0	0.105	0.052	43.119	0.090	0.090	0.000	0.000	0.000	0.000
193	A	215	ASN	0	-0.039	-0.012	45.150	-0.108	-0.108	0.000	0.000	0.000	0.000
194	A	216	GLY	0	0.075	0.037	44.982	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	217	VAL	0	0.009	-0.004	39.727	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.840	0.934	42.101	6.326	6.326	0.000	0.000	0.000	0.000
197	A	219	LYS	1	0.894	0.965	44.633	6.269	6.269	0.000	0.000	0.000	0.000
198	A	220	TYR	0	0.092	0.044	35.044	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	221	ILE	0	0.014	0.007	39.184	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	222	LYS	1	0.908	0.959	40.890	6.669	6.669	0.000	0.000	0.000	0.000
201	A	223	PHE	0	0.039	0.033	38.905	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	224	CYS	0	-0.086	-0.043	37.478	-0.181	-0.181	0.000	0.000	0.000	0.000
203	A	225	GLN	0	-0.056	-0.046	38.803	0.026	0.026	0.000	0.000	0.000	0.000
204	A	226	GLU	-1	-0.865	-0.914	41.461	-6.928	-6.928	0.000	0.000	0.000	0.000
205	A	227	GLU	-1	-0.961	-0.986	41.664	-7.151	-7.151	0.000	0.000	0.000	0.000
206	A	228	ASP	-1	-0.752	-0.822	41.380	-7.452	-7.452	0.000	0.000	0.000	0.000
207	A	229	LYS	1	0.965	0.971	38.949	7.442	7.442	0.000	0.000	0.000	0.000
208	A	230	SER	0	-0.097	-0.056	38.071	-0.224	-0.224	0.000	0.000	0.000	0.000
209	A	231	THR	0	0.002	-0.020	36.985	-0.228	-0.228	0.000	0.000	0.000	0.000
210	A	232	ASN	0	-0.114	-0.064	33.228	-0.433	-0.433	0.000	0.000	0.000	0.000
211	A	233	ARG	1	0.777	0.887	35.530	7.432	7.432	0.000	0.000	0.000	0.000
212	A	234	PRO	0	0.021	0.011	38.259	0.119	0.119	0.000	0.000	0.000	0.000
213	A	235	TYR	0	-0.009	-0.011	33.846	-0.242	-0.242	0.000	0.000	0.000	0.000
214	A	236	THR	0	-0.055	-0.028	30.091	0.096	0.096	0.000	0.000	0.000	0.000
215	A	237	SER	0	0.034	0.031	32.076	-0.246	-0.246	0.000	0.000	0.000	0.000
216	A	238	ARG	1	0.867	0.913	27.763	9.994	9.994	0.000	0.000	0.000	0.000
217	A	239	TYR	0	0.007	0.017	29.949	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	240	ILE	0	-0.020	-0.022	24.178	0.079	0.079	0.000	0.000	0.000	0.000
219	A	241	GLY	0	0.016	0.016	28.413	0.154	0.154	0.000	0.000	0.000	0.000
220	A	242	SER	0	-0.039	-0.023	24.940	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	243	LEU	0	-0.018	0.005	26.400	-0.195	-0.195	0.000	0.000	0.000	0.000
222	A	244	VAL	0	0.009	-0.010	20.664	-0.280	-0.280	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.000	0.000	21.685	-0.513	-0.513	0.000	0.000	0.000	0.000
224	A	246	ASP	-1	-0.792	-0.882	22.753	-10.762	-10.762	0.000	0.000	0.000	0.000
225	A	247	PHE	0	0.014	0.011	21.211	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	248	HIS	0	0.039	0.027	14.946	0.117	0.117	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.796	0.877	19.826	10.880	10.880	0.000	0.000	0.000	0.000
228	A	250	ASN	0	0.000	-0.016	21.763	-0.215	-0.215	0.000	0.000	0.000	0.000
229	A	251	LEU	0	-0.001	0.018	18.856	0.072	0.072	0.000	0.000	0.000	0.000
230	A	252	LEU	0	-0.031	-0.023	15.547	-0.253	-0.253	0.000	0.000	0.000	0.000
231	A	253	LYS	1	0.855	0.919	19.279	14.638	14.638	0.000	0.000	0.000	0.000
232	A	254	GLY	0	0.064	0.047	22.890	0.349	0.349	0.000	0.000	0.000	0.000
233	A	255	GLY	0	-0.056	-0.043	25.692	0.196	0.196	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.019	-0.002	28.445	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	257	TYR	0	-0.005	-0.011	28.468	0.127	0.127	0.000	0.000	0.000	0.000
236	A	258	LEU	0	-0.003	-0.003	30.511	0.126	0.126	0.000	0.000	0.000	0.000
237	A	259	TYR	0	-0.020	-0.022	33.242	0.142	0.142	0.000	0.000	0.000	0.000
238	A	260	PRO	0	-0.004	0.005	35.522	0.040	0.040	0.000	0.000	0.000	0.000
239	A	261	SER	0	0.047	0.042	39.143	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	262	THR	0	-0.059	-0.045	42.044	0.019	0.019	0.000	0.000	0.000	0.000
241	A	263	ALA	0	0.041	0.013	44.556	0.013	0.013	0.000	0.000	0.000	0.000
242	A	264	SER	0	-0.046	-0.022	44.418	0.065	0.065	0.000	0.000	0.000	0.000
243	A	265	HIS	0	-0.033	-0.016	41.288	-0.090	-0.090	0.000	0.000	0.000	0.000
244	A	266	PRO	0	0.052	0.023	43.172	-0.128	-0.128	0.000	0.000	0.000	0.000
245	A	267	ASP	-1	-0.859	-0.921	42.351	-6.845	-6.845	0.000	0.000	0.000	0.000
246	A	268	GLY	0	0.012	0.006	39.188	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	269	LYS	1	0.903	0.948	34.570	8.515	8.515	0.000	0.000	0.000	0.000
248	A	270	LEU	0	-0.044	-0.010	31.296	0.047	0.047	0.000	0.000	0.000	0.000
249	A	271	ARG	1	0.812	0.869	32.700	8.385	8.385	0.000	0.000	0.000	0.000
250	A	272	LEU	0	0.030	0.010	32.663	-0.343	-0.343	0.000	0.000	0.000	0.000
251	A	273	LEU	0	0.010	0.008	32.128	-0.289	-0.289	0.000	0.000	0.000	0.000
252	A	274	TYR	0	0.023	0.009	29.287	-0.410	-0.410	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.824	-0.913	27.957	-9.771	-9.771	0.000	0.000	0.000	0.000
254	A	276	CYS	0	-0.055	-0.025	28.234	-0.251	-0.251	0.000	0.000	0.000	0.000
255	A	277	ASN	0	0.078	0.027	29.315	-0.204	-0.204	0.000	0.000	0.000	0.000
256	A	278	PRO	0	0.045	0.025	24.561	-0.291	-0.291	0.000	0.000	0.000	0.000
257	A	279	MET	0	-0.011	-0.002	22.708	-0.627	-0.627	0.000	0.000	0.000	0.000
258	A	280	ALA	0	0.023	0.003	25.593	-0.188	-0.188	0.000	0.000	0.000	0.000
259	A	281	PHE	0	-0.011	0.007	24.670	-0.151	-0.151	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.026	-0.020	19.503	-0.429	-0.429	0.000	0.000	0.000	0.000
261	A	283	ALA	0	0.012	0.004	22.723	-0.360	-0.360	0.000	0.000	0.000	0.000
262	A	284	GLU	-1	-0.770	-0.849	25.173	-10.163	-10.163	0.000	0.000	0.000	0.000
263	A	285	GLN	0	-0.009	0.013	21.796	-0.612	-0.612	0.000	0.000	0.000	0.000
264	A	286	ALA	0	-0.021	-0.013	21.030	-0.553	-0.553	0.000	0.000	0.000	0.000
265	A	287	GLY	0	-0.082	-0.059	22.219	-0.158	-0.158	0.000	0.000	0.000	0.000
266	A	288	GLY	0	0.013	0.024	25.649	0.237	0.237	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.834	0.914	27.367	8.717	8.717	0.000	0.000	0.000	0.000
268	A	290	ALA	0	0.023	-0.002	29.525	-0.131	-0.131	0.000	0.000	0.000	0.000
269	A	291	SER	0	-0.026	-0.039	31.514	0.207	0.207	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.707	-0.838	35.152	-7.811	-7.811	0.000	0.000	0.000	0.000
271	A	293	GLY	0	-0.047	-0.039	37.762	0.163	0.163	0.000	0.000	0.000	0.000
272	A	294	LYS	1	0.890	0.937	39.714	6.908	6.908	0.000	0.000	0.000	0.000
273	A	295	GLU	-1	-0.861	-0.927	39.643	-7.337	-7.337	0.000	0.000	0.000	0.000
274	A	296	ARG	1	0.746	0.823	31.190	9.185	9.185	0.000	0.000	0.000	0.000
275	A	297	ILE	0	0.021	0.005	31.949	0.026	0.026	0.000	0.000	0.000	0.000
276	A	298	LEU	0	-0.048	-0.020	28.913	0.053	0.053	0.000	0.000	0.000	0.000
277	A	299	ASP	-1	-0.825	-0.891	33.150	-8.677	-8.677	0.000	0.000	0.000	0.000
278	A	300	ILE	0	-0.033	0.007	36.586	0.205	0.205	0.000	0.000	0.000	0.000
279	A	301	ILE	0	-0.019	-0.019	37.466	-0.174	-0.174	0.000	0.000	0.000	0.000
280	A	302	PRO	0	-0.044	-0.013	36.426	0.115	0.115	0.000	0.000	0.000	0.000
281	A	303	GLU	-1	-0.924	-0.956	39.236	-6.948	-6.948	0.000	0.000	0.000	0.000
282	A	304	THR	0	0.005	-0.015	40.431	0.100	0.100	0.000	0.000	0.000	0.000
283	A	305	LEU	0	0.033	0.023	35.553	-0.189	-0.189	0.000	0.000	0.000	0.000
284	A	306	HIS	0	-0.017	-0.002	35.971	-0.109	-0.109	0.000	0.000	0.000	0.000
285	A	307	GLN	0	-0.016	0.021	37.740	-0.077	-0.077	0.000	0.000	0.000	0.000
286	A	308	ARG	1	0.859	0.922	37.288	7.436	7.436	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.864	0.908	36.339	7.686	7.686	0.000	0.000	0.000	0.000
288	A	310	SER	0	-0.017	0.006	36.834	-0.119	-0.119	0.000	0.000	0.000	0.000
289	A	311	PHE	0	-0.019	-0.012	28.781	-0.114	-0.114	0.000	0.000	0.000	0.000
290	A	312	PHE	0	-0.013	-0.011	33.462	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	313	VAL	0	0.003	0.002	27.492	-0.075	-0.075	0.000	0.000	0.000	0.000
292	A	314	GLY	0	0.032	0.005	27.424	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	315	ASN	0	0.016	-0.009	27.351	-0.243	-0.243	0.000	0.000	0.000	0.000
294	A	316	ASP	-1	-0.811	-0.899	29.214	-9.766	-9.766	0.000	0.000	0.000	0.000
295	A	317	HIS	0	0.086	0.028	31.816	-0.031	-0.031	0.000	0.000	0.000	0.000
296	A	318	MET	0	-0.081	0.001	31.574	0.086	0.086	0.000	0.000	0.000	0.000
297	A	319	VAL	0	-0.004	-0.004	31.959	0.243	0.243	0.000	0.000	0.000	0.000
298	A	320	GLU	-1	-0.909	-0.959	34.884	-8.433	-8.433	0.000	0.000	0.000	0.000
299	A	321	ASP	-1	-0.851	-0.913	37.414	-7.747	-7.747	0.000	0.000	0.000	0.000
300	A	322	VAL	0	-0.057	-0.019	36.716	0.248	0.248	0.000	0.000	0.000	0.000
301	A	323	GLU	-1	-0.761	-0.863	37.457	-8.040	-8.040	0.000	0.000	0.000	0.000
302	A	324	ARG	1	0.742	0.877	40.690	7.562	7.562	0.000	0.000	0.000	0.000
303	A	325	PHE	0	0.045	0.013	41.622	0.190	0.190	0.000	0.000	0.000	0.000
304	A	326	ILE	0	-0.028	-0.015	40.949	0.176	0.176	0.000	0.000	0.000	0.000
305	A	327	ARG	1	0.895	0.954	42.434	7.221	7.221	0.000	0.000	0.000	0.000
306	A	328	GLU	-1	-0.938	-0.969	46.651	-6.594	-6.594	0.000	0.000	0.000	0.000
307	A	329	PHE	0	-0.033	-0.033	47.523	0.176	0.176	0.000	0.000	0.000	0.000
308	A	330	PRO	0	0.009	0.005	47.843	-0.121	-0.121	0.000	0.000	0.000	0.000
309	A	331	ASP	-1	-0.947	-0.965	48.890	-5.912	-5.912	0.000	0.000	0.000	0.000
310	A	332	ALA	-1	-0.919	-0.957	47.963	-6.453	-6.453	0.000	0.000	0.000	0.000

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