FMO DATABASE

FMODB ID: LRMN9

Calculation Name: 6PEX-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6PEX

Chain ID: C

ChEMBL ID:

UniProt ID: A5CAL1

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4331915.011298
FMO2-HF: Nuclear repulsion	4212035.065521
FMO2-HF: Total energy	-119879.945777
FMO2-MP2: Total energy	-120229.261397

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-42.172	-38.066	7.753	-6.367	-5.493	-0.068

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.036

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	4	ILE	0	-0.039	-0.024	3.469	2.828	5.449	0.019	-1.183	-1.457	0.004
22	A	23	ARG	1	0.771	0.872	3.622	9.437	10.225	0.001	-0.362	-0.428	-0.002
23	A	24	PHE	0	-0.031	-0.019	1.823	-39.875	-39.426	7.734	-4.793	-3.390	-0.070
24	A	25	LYS	1	0.955	0.984	4.313	1.026	1.274	-0.001	-0.029	-0.218	0.000
4	A	5	GLY	0	0.026	0.016	5.542	-1.299	-1.299	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.003	0.005	7.527	-0.395	-0.395	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.005	0.010	10.171	0.604	0.604	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.012	0.012	13.511	-0.274	-0.274	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.021	-0.038	15.116	0.343	0.343	0.000	0.000	0.000	0.000
9	A	10	CYS	0	-0.024	-0.013	18.816	0.247	0.247	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.076	0.036	18.782	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.092	-0.014	18.174	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.041	-0.003	17.850	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.041	0.032	16.955	-0.252	-0.252	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.030	-0.041	14.051	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.016	0.000	12.482	-0.485	-0.485	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.850	-0.920	12.042	-2.352	-2.352	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.009	-0.004	11.713	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.829	-0.903	9.465	-7.131	-7.131	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.029	-0.023	7.471	-2.550	-2.550	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.817	-0.911	6.934	-3.140	-3.140	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.923	0.994	6.199	8.920	8.920	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.025	0.005	7.460	-0.304	-0.304	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.020	-0.011	9.988	1.204	1.204	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.821	0.894	13.318	0.747	0.747	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.032	-0.029	16.119	0.286	0.286	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.009	-0.001	16.964	0.078	0.078	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.885	-0.939	18.030	-0.353	-0.353	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.039	-0.017	16.861	0.191	0.191	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.011	-0.003	22.392	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.010	-0.009	25.290	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.058	0.024	23.468	0.011	0.011	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.006	-0.012	23.549	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.901	-0.939	23.243	0.228	0.228	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.024	0.024	16.920	0.080	0.080	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.016	-0.029	20.001	0.058	0.058	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.820	0.913	21.829	0.058	0.058	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.869	-0.929	19.979	0.671	0.671	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.012	0.006	15.263	0.223	0.223	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.044	0.038	16.332	-0.179	-0.179	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.062	-0.058	15.476	-0.259	-0.259	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.025	-0.018	12.288	0.148	0.148	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.050	-0.012	11.133	-0.347	-0.347	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.825	0.879	7.044	3.656	3.656	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.002	0.008	10.149	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.005	0.001	12.008	0.258	0.258	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.019	0.015	12.210	-0.242	-0.242	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.051	0.021	15.087	0.323	0.323	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.038	-0.007	18.884	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.031	0.008	21.911	0.058	0.058	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.045	0.005	24.626	0.102	0.102	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.048	0.014	22.115	0.111	0.111	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.037	0.032	21.056	-0.191	-0.191	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.052	0.005	19.533	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.818	-0.907	21.632	-0.872	-0.872	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.037	-0.003	24.311	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.047	-0.009	25.597	0.112	0.112	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.011	0.001	19.877	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.012	-0.013	20.996	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.821	-0.895	21.921	-0.705	-0.705	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.045	-0.017	22.798	0.086	0.086	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.020	-0.005	16.914	0.114	0.114	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.023	-0.012	18.359	-0.214	-0.214	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.916	0.967	12.779	0.198	0.198	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.028	0.015	14.077	-0.425	-0.425	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.760	-0.850	11.333	-3.601	-3.601	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.045	-0.019	11.329	0.119	0.119	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.009	0.009	14.179	-0.126	-0.126	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.004	-0.017	13.661	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.031	-0.031	15.727	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.036	0.005	17.762	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.048	-0.040	19.461	0.206	0.206	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.032	0.043	22.569	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.021	-0.009	25.206	0.027	0.027	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.054	0.023	22.962	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.798	-0.871	25.802	-1.140	-1.140	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.846	0.934	24.748	1.075	1.075	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.021	-0.001	20.734	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.820	-0.894	24.275	-0.877	-0.877	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.032	-0.003	23.724	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.014	0.010	25.347	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.907	0.953	25.147	0.751	0.751	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.073	-0.039	21.332	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.889	0.942	22.351	1.378	1.378	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.958	-0.986	24.275	-0.760	-0.760	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.808	0.896	22.116	0.928	0.928	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.025	-0.002	21.077	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.058	-0.016	17.106	-0.205	-0.205	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.852	0.896	15.871	2.586	2.586	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.046	0.017	17.598	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.024	0.020	15.832	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.023	-0.012	18.585	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.026	0.009	19.383	-0.166	-0.166	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.014	-0.001	21.780	0.196	0.196	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.856	-0.931	24.497	-1.559	-1.559	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.025	-0.001	22.026	0.116	0.116	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.049	0.024	24.608	0.041	0.041	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.122	-0.078	27.064	0.105	0.105	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.963	-0.979	30.433	-1.061	-1.061	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.719	-0.805	28.870	-1.160	-1.160	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.002	0.002	30.021	0.074	0.074	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.045	-0.028	32.751	0.070	0.070	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.798	-0.883	34.856	-0.809	-0.809	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.013	0.004	33.787	0.060	0.060	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.012	0.008	36.522	0.050	0.050	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.021	-0.018	38.730	0.050	0.050	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.000	0.009	38.907	0.042	0.042	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.007	0.009	37.899	0.042	0.042	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.005	0.020	41.675	0.040	0.040	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.033	-0.016	43.619	0.037	0.037	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.013	-0.013	43.485	0.031	0.031	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.011	-0.002	44.753	0.026	0.026	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.041	-0.023	47.204	0.027	0.027	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.880	0.914	49.101	0.418	0.418	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.940	0.974	49.367	0.376	0.376	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.024	0.033	45.671	0.014	0.014	0.000	0.000	0.000	0.000
119	A	120	CYS	0	0.030	0.002	43.531	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.762	-0.845	46.379	-0.328	-0.328	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.011	-0.018	49.960	0.019	0.019	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.812	-0.859	46.364	-0.397	-0.397	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.937	0.953	45.971	0.405	0.405	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.050	-0.022	49.880	0.018	0.018	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.005	-0.010	51.357	0.017	0.017	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.811	0.858	45.396	0.408	0.408	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.041	-0.010	51.177	0.015	0.015	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.030	-0.019	53.848	0.014	0.014	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.039	-0.040	56.130	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.007	0.004	55.968	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.924	0.958	58.382	0.231	0.231	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.892	0.951	59.320	0.236	0.236	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.047	0.034	62.287	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.880	-0.924	60.466	-0.262	-0.262	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.006	-0.004	53.385	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.852	0.927	55.620	0.307	0.307	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.018	0.005	57.348	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.024	0.000	53.487	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.002	0.001	53.071	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.911	0.959	53.030	0.347	0.347	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.071	0.032	46.109	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.001	-0.012	51.476	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.026	0.014	52.307	0.021	0.021	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.819	0.918	51.728	0.391	0.391	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.045	0.022	51.046	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.010	0.012	44.874	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.050	0.018	47.008	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.049	-0.024	40.707	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.054	0.021	40.708	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.005	-0.012	38.359	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.009	0.012	38.536	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.014	0.008	35.183	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.913	0.961	30.703	1.194	1.194	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.085	0.042	30.692	0.029	0.029	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.065	0.025	34.598	0.036	0.036	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.017	-0.024	37.156	0.050	0.050	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.023	-0.003	35.239	0.028	0.028	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.015	0.017	37.116	0.024	0.024	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.009	0.010	39.641	0.035	0.035	0.000	0.000	0.000	0.000
160	A	161	LYS	1	1.010	1.010	38.279	0.824	0.824	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.776	0.866	35.234	0.887	0.887	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.013	-0.001	42.389	0.031	0.031	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.843	-0.909	44.997	-0.574	-0.574	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.005	0.017	45.906	0.024	0.024	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.050	-0.033	44.281	0.026	0.026	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.015	-0.031	49.261	0.028	0.028	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.058	-0.009	48.515	0.018	0.018	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.008	0.002	49.829	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.007	0.020	45.169	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.009	-0.010	47.749	0.018	0.018	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.033	0.005	43.416	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.006	0.005	43.895	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.016	-0.026	38.776	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.844	0.888	39.491	0.622	0.622	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.028	0.029	42.625	0.022	0.022	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.889	-0.932	43.436	-0.523	-0.523	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.861	0.928	39.468	0.681	0.681	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.016	-0.001	42.802	0.016	0.016	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.003	0.003	43.966	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.053	-0.014	44.348	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.014	0.001	46.214	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.058	-0.057	42.868	0.011	0.011	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.956	0.974	48.414	0.419	0.419	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.008	-0.009	45.519	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.014	0.009	48.510	0.029	0.029	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.040	0.016	48.522	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.027	-0.025	48.995	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.031	0.002	45.083	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.061	0.036	48.172	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.849	-0.896	51.665	-0.390	-0.390	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.069	-0.019	45.706	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.026	-0.015	49.641	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.013	-0.006	50.852	0.011	0.011	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.064	-0.021	53.507	0.022	0.022	0.000	0.000	0.000	0.000
195	A	196	CYS	0	-0.152	-0.056	49.549	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.003	-0.012	51.365	0.013	0.013	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.013	-0.014	45.680	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.055	0.032	45.261	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.007	-0.013	39.935	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.006	0.003	37.402	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.004	-0.008	36.283	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.055	-0.016	35.667	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.051	0.023	31.646	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.009	0.031	32.269	0.059	0.059	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.005	-0.016	32.496	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	207	PRO	0	0.026	-0.015	34.382	0.028	0.028	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.812	-0.848	37.501	-0.592	-0.592	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.041	-0.035	36.285	0.019	0.019	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.922	0.962	37.725	0.539	0.539	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.058	-0.045	39.118	0.040	0.040	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.016	0.007	40.600	0.022	0.022	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.030	-0.009	43.037	0.017	0.017	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.127	0.062	44.945	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.916	0.931	47.345	0.318	0.318	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.960	-0.972	50.840	-0.362	-0.362	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.004	-0.009	46.975	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.016	-0.005	46.924	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.003	0.000	50.409	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.038	-0.007	52.667	0.010	0.010	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.041	0.002	48.679	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.045	0.039	52.672	0.008	0.008	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.018	-0.007	54.054	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.864	0.919	55.925	0.307	0.307	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.050	0.037	52.178	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.067	-0.030	46.461	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.048	0.032	43.319	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.029	-0.014	40.193	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.009	-0.018	37.453	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.046	0.024	34.260	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.003	0.021	33.231	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.789	0.845	27.758	1.049	1.049	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.107	0.073	34.172	0.036	0.036	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.027	0.012	34.095	0.025	0.025	0.000	0.000	0.000	0.000
234	A	235	HIS	0	-0.050	-0.027	34.390	0.014	0.014	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.055	-0.039	38.797	0.021	0.021	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.862	-0.927	41.442	-0.429	-0.429	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.812	-0.915	39.664	-0.529	-0.529	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.024	0.004	43.467	0.016	0.016	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.812	-0.892	46.551	-0.324	-0.324	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.040	-0.019	43.675	0.008	0.008	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.011	0.008	45.594	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.017	0.016	48.257	0.014	0.014	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.012	-0.019	50.594	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.051	-0.029	47.089	0.005	0.005	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.007	0.002	51.241	0.009	0.009	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.893	-0.934	53.647	-0.275	-0.275	0.000	0.000	0.000	0.000
247	A	248	GLY	0	-0.022	-0.002	55.231	0.008	0.008	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.761	0.855	53.116	0.321	0.321	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.023	-0.002	48.059	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.003	0.014	52.729	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.012	-0.012	49.628	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.005	-0.003	44.567	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.020	0.019	42.641	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.028	-0.024	39.403	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.752	-0.886	32.871	-0.890	-0.890	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.076	-0.027	32.832	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.043	0.005	34.771	0.042	0.042	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.902	-0.961	35.040	-0.566	-0.566	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.041	-0.017	34.555	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.782	-0.841	30.986	-0.875	-0.875	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.038	-0.028	30.988	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.060	-0.046	33.419	0.058	0.058	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.012	0.005	36.982	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.000	0.002	39.918	0.026	0.026	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.907	-0.952	43.567	-0.297	-0.297	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.895	-0.961	45.806	-0.314	-0.314	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.006	-0.017	43.109	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.030	-0.023	42.401	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.038	-0.004	46.036	0.007	0.007	0.000	0.000	0.000	0.000
270	A	271	MET	0	-0.041	0.010	48.363	0.005	0.005	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.844	-0.915	48.529	-0.355	-0.355	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.136	-0.080	50.021	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.027	0.012	45.132	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.053	-0.022	41.050	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.013	0.015	40.155	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.019	-0.010	35.700	0.008	0.008	0.000	0.000	0.000	0.000
277	A	278	PRO	0	0.007	0.003	32.505	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	HIS	1	0.795	0.888	29.850	0.936	0.936	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.022	-0.027	29.568	-0.086	-0.086	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.001	-0.004	30.866	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	282	SER	0	0.012	0.000	25.548	0.008	0.008	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.031	-0.017	26.326	-0.119	-0.119	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.011	-0.016	27.468	0.026	0.026	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.026	-0.024	24.403	-0.097	-0.097	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.869	-0.943	23.566	-1.387	-1.387	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.030	-0.010	23.393	-0.190	-0.190	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.827	0.903	21.771	1.306	1.306	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.850	0.958	16.707	2.528	2.528	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.853	-0.926	18.439	-2.398	-2.398	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.090	-0.049	18.924	-0.165	-0.165	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.014	0.002	15.531	-0.261	-0.261	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.760	-0.875	14.128	-4.479	-4.479	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.004	0.014	14.285	-0.504	-0.504	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.014	0.000	12.846	-0.260	-0.260	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.028	-0.014	9.098	-0.793	-0.793	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.032	0.012	10.073	-1.326	-1.326	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.029	-0.039	11.984	0.017	0.017	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.033	0.021	8.237	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.876	-0.943	6.875	-10.512	-10.512	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.030	-0.019	8.050	0.152	0.152	0.000	0.000	0.000	0.000
301	A	302	HIS	0	0.018	-0.010	9.536	0.457	0.457	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.037	-0.023	5.443	0.254	0.254	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.067	-0.026	6.535	-0.564	-0.564	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.075	-0.031	8.815	1.455	1.455	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.855	0.942	10.018	7.805	7.805	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.016	-0.018	13.879	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.022	0.000	13.606	-0.235	-0.235	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.017	0.002	14.834	0.341	0.341	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.019	-0.027	17.828	0.210	0.210	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.022	-0.012	18.818	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.037	-0.019	20.135	0.180	0.180	0.000	0.000	0.000	0.000
312	A	313	VAL	-1	-0.816	-0.869	20.730	-1.816	-1.816	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)