FMO DATABASE

FMODB ID: 2MQ4R

Calculation Name: 4IFT-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4IFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8L1N9

Base Structure: X-ray

Registration Date: 2025-10-05

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3273227.084138
FMO2-HF: Nuclear repulsion	3173892.797366
FMO2-HF: Total energy	-99334.286772
FMO2-MP2: Total energy	-99623.241681

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.
-137.486	-134.8	0.09	-1.535	-1.241	-0.01

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 : 0.842 / q_NPA : 0.909

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	LYS	1	0.922	0.965	2.952	15.395	18.081	0.090	-1.535	-1.241	-0.010
4	A	4	TYR	0	-0.041	-0.040	5.618	3.797	3.797	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.077	-0.068	5.242	2.208	2.208	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.065	0.059	7.697	2.029	2.029	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.012	-0.010	10.211	0.577	0.577	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.013	0.005	14.388	0.993	0.993	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.006	-0.005	17.086	0.160	0.160	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.777	-0.880	20.198	-11.803	-11.803	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.016	-0.003	23.770	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.776	-0.826	26.748	-10.410	-10.410	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.029	0.014	29.176	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.144	-0.103	30.037	0.549	0.549	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.018	0.027	22.719	0.136	0.136	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.026	-0.002	24.325	-0.158	-0.158	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.905	0.956	29.587	9.176	9.176	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.022	0.005	32.888	0.047	0.047	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.022	-0.004	31.881	-0.233	-0.233	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.872	-0.921	29.804	-10.242	-10.242	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.800	0.899	27.863	10.083	10.083	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.016	0.002	26.895	-0.476	-0.476	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.861	-0.932	26.760	-10.826	-10.826	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.010	23.990	-0.484	-0.484	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.027	-0.021	22.435	-0.791	-0.791	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.017	-0.026	22.262	-0.693	-0.693	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.003	-0.006	21.566	-0.493	-0.493	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.005	-0.014	16.523	-0.964	-0.964	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.006	0.007	17.285	-1.184	-1.184	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.813	0.899	18.071	11.745	11.745	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.887	-0.925	13.745	-19.196	-19.196	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.008	12.760	-1.517	-1.517	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.001	0.014	13.671	-0.611	-0.611	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.835	0.919	15.230	16.718	16.718	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.077	-0.042	9.755	-1.167	-1.167	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.048	-0.019	9.911	-2.596	-2.596	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.039	-0.012	8.683	-2.183	-2.183	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.011	0.009	10.061	2.042	2.042	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.024	-0.037	13.082	-0.595	-0.595	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.000	0.013	15.886	0.777	0.777	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.003	-0.005	19.194	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.003	-0.003	21.614	0.350	0.350	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.045	-0.046	24.377	0.333	0.333	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.031	-0.055	28.165	-0.312	-0.312	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.065	-0.042	31.196	0.407	0.407	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.061	0.020	32.867	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.054	-0.013	35.669	0.112	0.112	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.890	0.945	34.166	8.634	8.634	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.060	0.036	34.002	-0.223	-0.223	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.023	-0.004	28.581	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.771	-0.888	29.648	-10.222	-10.222	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.059	0.033	31.643	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.035	-0.014	28.063	0.063	0.063	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.021	0.018	27.504	-0.192	-0.192	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.879	-0.934	28.510	-9.697	-9.697	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.903	0.950	31.592	9.647	9.647	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.011	0.008	25.040	0.097	0.097	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.050	0.030	26.987	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.113	-0.068	28.963	0.221	0.221	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.066	-0.040	29.701	0.301	0.301	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.824	-0.893	27.025	-11.827	-11.827	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.010	0.014	23.289	-0.589	-0.589	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.047	-0.016	21.078	0.329	0.329	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.047	0.007	22.497	-0.454	-0.454	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.035	-0.027	23.010	0.319	0.319	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.034	-0.001	25.045	-0.204	-0.204	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.865	-0.916	23.648	-11.988	-11.988	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.023	-0.007	18.730	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.050	-0.005	22.450	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.028	0.006	23.667	0.347	0.347	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.062	0.013	25.697	0.068	0.068	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.027	0.016	28.802	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.014	0.003	30.431	0.228	0.228	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.006	0.007	27.088	0.237	0.237	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.000	0.013	27.240	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.016	-0.029	28.409	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.019	0.012	31.922	0.124	0.124	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.038	0.015	26.223	0.424	0.424	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.003	-0.001	28.851	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.006	-0.004	30.074	0.102	0.102	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.004	0.004	30.531	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.846	-0.928	26.908	-11.770	-11.770	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.128	-0.049	30.489	0.034	0.034	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.864	-0.948	33.196	-8.101	-8.101	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.032	-0.012	34.422	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.086	-0.045	36.195	0.119	0.119	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.009	0.023	39.253	0.228	0.228	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.065	-0.029	41.016	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.037	-0.029	38.735	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.043	0.021	42.405	0.119	0.119	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.068	-0.054	40.946	-0.235	-0.235	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.016	0.027	42.506	0.179	0.179	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.002	-0.022	40.726	-0.232	-0.232	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.718	-0.817	40.202	-7.560	-7.560	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.921	-0.973	38.346	-8.229	-8.229	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.018	0.018	35.531	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.005	-0.006	34.978	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.058	0.024	36.813	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.847	0.915	31.352	9.950	9.950	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.005	0.001	32.735	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.017	-0.002	33.771	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.883	0.957	36.425	8.035	8.035	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.941	-0.979	31.841	-9.621	-9.621	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.795	0.906	29.234	10.422	10.422	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.013	0.003	34.346	0.052	0.052	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.017	-0.005	35.059	0.075	0.075	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.011	0.014	39.461	0.216	0.216	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.038	-0.027	40.018	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.019	-0.005	44.937	0.137	0.137	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.830	-0.927	47.248	-6.568	-6.568	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.894	-0.965	49.015	-6.123	-6.123	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.058	-0.032	50.418	0.040	0.040	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.014	0.013	45.010	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.802	-0.894	42.760	-7.189	-7.189	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.081	-0.044	38.466	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.014	0.022	41.854	0.109	0.109	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.027	-0.017	36.801	-0.186	-0.186	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.010	-0.012	39.673	0.178	0.178	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.053	0.024	38.611	-0.324	-0.324	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.050	-0.026	39.155	0.219	0.219	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.764	-0.873	41.112	-7.084	-7.084	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.752	0.822	41.923	7.688	7.688	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.940	-0.951	46.284	-6.402	-6.402	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.018	0.010	47.167	0.101	0.101	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.013	-0.004	49.091	0.109	0.109	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.017	-0.006	51.824	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.867	-0.935	53.513	-5.868	-5.868	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.812	0.892	47.600	6.669	6.669	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.018	0.007	47.774	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.004	0.015	50.091	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.064	0.037	49.269	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.018	0.014	46.518	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.084	-0.055	48.046	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.009	-0.005	50.210	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.073	0.045	47.473	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.054	-0.030	44.945	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.812	0.898	47.531	6.158	6.158	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.064	-0.024	50.599	0.175	0.175	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.027	-0.009	47.717	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.004	0.019	44.663	-0.175	-0.175	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.902	0.932	37.555	8.290	8.290	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.038	0.032	41.215	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.026	-0.015	35.223	-0.219	-0.219	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.014	-0.008	36.552	0.127	0.127	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.029	0.004	33.972	-0.241	-0.241	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.005	-0.010	32.971	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.056	0.039	34.715	0.267	0.267	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.849	-0.922	34.752	-9.120	-9.120	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.005	-0.006	37.704	0.195	0.195	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.025	-0.010	40.423	0.232	0.232	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.029	0.020	39.839	-0.257	-0.257	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.012	-0.017	38.971	0.230	0.230	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.044	-0.023	41.534	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.894	-0.952	44.061	-7.044	-7.044	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.917	0.959	46.504	6.462	6.462	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.023	0.024	47.075	0.136	0.136	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.045	-0.028	43.138	-0.151	-0.151	0.000	0.000	0.000	0.000
158	A	158	MET	0	0.006	0.017	45.073	0.224	0.224	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.019	0.012	44.720	-0.153	-0.153	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.030	0.010	41.390	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.030	-0.001	37.153	0.374	0.374	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.030	0.032	39.980	0.097	0.097	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.021	-0.014	40.673	0.124	0.124	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.015	0.004	43.938	0.176	0.176	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.026	0.016	40.006	0.038	0.038	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.006	0.002	43.075	0.082	0.082	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.012	0.012	44.963	0.130	0.130	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.064	0.019	44.935	0.128	0.128	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.045	-0.023	43.952	0.059	0.059	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.069	-0.046	46.009	0.124	0.124	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.003	0.011	49.228	0.161	0.161	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.006	-0.022	47.518	0.086	0.086	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.109	-0.059	48.689	0.054	0.054	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.022	0.031	43.438	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.937	0.978	40.768	7.416	7.416	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.055	0.029	39.437	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.065	-0.024	33.667	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.001	-0.009	34.200	0.073	0.073	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.008	0.004	29.411	-0.250	-0.250	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.001	-0.009	29.136	-0.442	-0.442	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.724	0.847	25.787	11.772	11.772	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.030	0.014	28.694	0.377	0.377	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.890	-0.947	28.524	-10.420	-10.420	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.028	0.013	24.562	-0.223	-0.223	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.017	0.007	24.462	-0.518	-0.518	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.016	-0.003	25.493	-0.269	-0.269	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.011	0.002	20.832	-0.173	-0.173	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.807	-0.909	20.613	-15.596	-15.596	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.048	-0.029	21.430	-0.500	-0.500	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.020	0.017	21.127	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.019	-0.012	14.649	-0.512	-0.512	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.811	0.894	17.643	12.258	12.258	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.042	-0.009	19.955	0.017	0.017	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.055	-0.015	14.205	-0.241	-0.241	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.008	14.983	-0.954	-0.954	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.023	-0.020	10.646	-0.610	-0.610	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.021	-0.024	8.873	4.052	4.052	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.836	0.916	11.490	15.262	15.262	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.005	-0.015	10.983	0.892	0.892	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.867	-0.903	6.404	-42.194	-42.194	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.005	8.917	-1.383	-1.383	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.050	-0.008	12.019	1.022	1.022	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.024	0.013	14.198	0.402	0.402	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	-0.003	17.157	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.066	0.018	19.773	0.505	0.505	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.719	-0.833	23.602	-11.410	-11.410	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.006	0.026	26.647	0.304	0.304	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.012	-0.031	26.211	-0.309	-0.309	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.875	-0.956	28.235	-9.947	-9.947	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.029	-0.011	30.559	0.169	0.169	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.792	-0.909	26.381	-11.266	-11.266	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.010	-0.012	21.311	-0.319	-0.319	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.026	-0.004	23.613	-0.448	-0.448	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.017	0.016	25.007	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.044	0.007	21.019	-0.267	-0.267	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.037	-0.016	20.674	-0.439	-0.439	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.808	0.891	22.331	10.601	10.601	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.029	0.028	20.882	0.205	0.205	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.040	-0.006	19.523	-0.442	-0.442	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.028	-0.011	15.457	-1.081	-1.081	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.762	-0.844	12.812	-22.486	-22.486	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.008	-0.010	15.692	0.421	0.421	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.017	-0.009	17.334	0.048	0.048	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.009	0.011	19.203	0.425	0.425	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.022	-0.002	21.652	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.775	0.861	24.206	12.409	12.409	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.023	-0.004	25.873	0.520	0.520	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.013	-0.009	28.419	0.065	0.065	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.014	0.001	30.728	-0.195	-0.195	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.067	0.028	31.939	-0.119	-0.119	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.052	-0.025	30.518	0.102	0.102	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.032	0.010	27.052	-0.149	-0.149	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.921	-0.968	29.451	-9.298	-9.298	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.948	0.969	32.526	8.816	8.816	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.022	0.022	26.988	0.041	0.041	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.952	27.269	11.191	11.191	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.905	-0.941	30.419	-9.254	-9.254	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.068	-0.021	30.168	0.312	0.312	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.934	0.950	30.105	9.406	9.406	0.000	0.000	0.000	0.000
240	A	240	GLN	0	0.008	0.011	25.308	-0.345	-0.345	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.022	0.004	24.129	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.017	0.012	21.566	-0.255	-0.255	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.028	0.001	15.397	0.501	0.501	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.000	-0.020	12.963	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.058	-0.039	19.569	0.832	0.832	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.018	0.017	16.850	-0.151	-0.151	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.920	0.983	22.991	11.607	11.607	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.027	-0.059	23.589	0.386	0.386	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.004	0.005	20.129	-0.479	-0.479	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.838	-0.903	19.351	-14.029	-14.029	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.859	-0.929	19.569	-13.780	-13.780	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.041	-0.029	12.635	0.166	0.166	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.940	0.989	11.782	18.064	18.064	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.008	-0.001	10.012	-0.601	-0.601	0.000	0.000	0.000	0.000
255	A	255	LEU	-1	-0.935	-0.967	5.148	-35.648	-35.648	0.000	0.000	0.000	0.000

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