FMO DATABASE

FMODB ID: Y9G22

Calculation Name: 1T5R-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1T5R

Chain ID: B

ChEMBL ID:

UniProt ID: Q783R1

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3898609.100262
FMO2-HF: Nuclear repulsion	3786989.642487
FMO2-HF: Total energy	-111619.457775
FMO2-MP2: Total energy	-111950.314376

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
14.995	23.258	3.053	-5.13	-6.184	-0.048

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.916

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	5	GLU	-1	-0.790	-0.879	3.451	-37.300	-34.461	0.130	-1.299	-1.671	-0.003
13	A	15	LYS	1	0.820	0.898	2.338	51.807	53.967	0.767	-0.891	-2.035	-0.004
14	A	16	ARG	1	0.851	0.925	2.265	24.367	27.578	2.157	-2.936	-2.431	-0.041
15	A	17	THR	0	-0.022	-0.018	4.812	1.083	1.136	-0.001	-0.004	-0.047	0.000
4	A	6	ASN	0	0.011	0.010	5.849	2.531	2.531	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.028	0.022	9.292	0.090	0.090	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.048	0.027	11.703	1.701	1.701	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.820	-0.918	14.726	-14.903	-14.903	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.006	0.007	16.104	0.479	0.479	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.039	-0.008	14.369	0.045	0.045	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.838	-0.918	9.083	-30.794	-30.794	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.005	-0.003	6.696	0.816	0.816	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.034	-0.009	4.845	-7.736	-7.736	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.878	-0.929	7.781	-26.411	-26.411	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.890	-0.946	10.970	-26.544	-26.544	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.000	0.006	13.903	1.077	1.077	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.009	0.000	17.407	0.424	0.424	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.012	0.000	20.912	0.422	0.422	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.831	-0.912	24.653	-12.008	-12.008	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.843	0.922	27.573	10.786	10.786	0.000	0.000	0.000	0.000
23	A	25	TRP	0	-0.047	-0.024	26.815	0.567	0.567	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.011	-0.008	27.232	0.268	0.268	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.056	-0.013	22.306	0.056	0.056	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.032	0.006	18.394	0.255	0.255	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.004	-0.013	17.213	-0.498	-0.498	0.000	0.000	0.000	0.000
28	A	30	ASN	0	0.052	0.021	13.749	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.039	-0.009	12.193	0.360	0.360	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.019	-0.003	8.263	-3.057	-3.057	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.031	0.006	7.593	3.510	3.510	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.772	-0.861	6.666	-47.212	-47.212	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.030	0.003	7.218	4.723	4.723	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.003	-0.001	9.389	-2.278	-2.278	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.840	0.926	9.919	31.035	31.035	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.683	-0.831	13.007	-17.511	-17.511	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.928	0.973	16.121	15.427	15.427	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.771	0.851	18.877	15.025	15.025	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.031	0.041	17.967	0.543	0.543	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.008	-0.005	20.547	-0.501	-0.501	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.866	0.947	20.451	13.248	13.248	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.842	-0.910	15.560	-18.856	-18.856	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.017	-0.008	14.904	1.055	1.055	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.052	-0.009	10.612	-2.078	-2.078	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.005	0.009	11.382	1.844	1.844	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.012	0.016	11.260	-2.535	-2.535	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.841	0.918	11.883	23.642	23.642	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.021	-0.001	12.976	-1.035	-1.035	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.069	0.039	14.251	1.517	1.517	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.047	0.045	16.712	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.035	-0.024	18.462	0.454	0.454	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.032	0.002	22.243	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.010	-0.006	25.368	0.537	0.537	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.042	0.014	28.262	0.083	0.083	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.874	0.933	30.014	10.828	10.828	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.004	-0.011	33.521	0.262	0.262	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.061	-0.018	36.577	0.082	0.082	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.048	0.013	39.637	0.038	0.038	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.037	-0.019	43.096	0.046	0.046	0.000	0.000	0.000	0.000
60	A	62	ASN	0	0.061	0.021	46.266	0.031	0.031	0.000	0.000	0.000	0.000
61	A	63	TYR	0	0.021	0.016	49.612	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.923	0.947	51.506	6.062	6.062	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.012	-0.015	53.358	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.019	0.022	55.121	0.159	0.159	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.760	-0.871	55.129	-5.907	-5.907	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.018	-0.011	55.069	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.030	0.028	52.025	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.777	0.918	49.407	6.172	6.172	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.016	0.015	46.163	0.006	0.006	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.014	0.033	39.775	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.823	0.929	38.345	8.060	8.060	0.000	0.000	0.000	0.000
72	A	74	TRP	0	0.034	0.001	37.096	-0.265	-0.265	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.015	0.015	32.834	0.124	0.124	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.033	0.038	34.939	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.043	-0.045	31.828	0.160	0.160	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.047	-0.047	27.650	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.050	-0.042	28.041	0.182	0.182	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.014	0.003	21.749	-0.392	-0.392	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.017	0.014	23.104	0.481	0.481	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.002	0.008	17.938	-0.569	-0.569	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.876	0.931	21.485	13.189	13.189	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.008	-0.014	20.966	-0.491	-0.491	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.016	-0.001	22.902	0.104	0.104	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.748	-0.830	21.603	-13.750	-13.750	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.002	-0.008	24.229	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.042	-0.030	23.131	0.514	0.514	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.035	-0.013	19.733	-0.598	-0.598	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.868	-0.923	21.953	-11.720	-11.720	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.070	-0.044	20.425	-0.875	-0.875	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.040	-0.001	18.718	0.533	0.533	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.018	-0.011	18.594	0.199	0.199	0.000	0.000	0.000	0.000
92	A	94	TYR	-1	-0.778	-0.905	20.425	-12.976	-12.976	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.046	-0.001	18.542	0.626	0.626	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.046	0.017	21.127	-0.630	-0.630	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.858	0.941	24.121	12.804	12.804	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.024	-0.014	26.346	0.151	0.151	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.945	0.980	29.144	8.596	8.596	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.002	0.001	27.458	0.125	0.125	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.885	-0.942	30.870	-9.422	-9.422	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.006	-0.001	28.465	0.148	0.148	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.011	-0.006	29.616	-0.305	-0.305	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.004	0.015	22.826	-0.292	-0.292	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.007	0.027	23.748	0.353	0.353	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.021	-0.003	21.132	-0.898	-0.898	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.043	-0.017	20.509	0.331	0.331	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.002	-0.008	16.558	-1.236	-1.236	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.040	0.000	14.882	0.847	0.847	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.041	0.011	15.909	-1.212	-1.212	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.079	-0.062	14.604	0.218	0.218	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.017	-0.037	16.725	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.001	-0.006	16.505	0.029	0.029	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.015	-0.003	19.119	0.833	0.833	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.007	-0.014	19.257	0.544	0.544	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.080	-0.027	20.209	0.772	0.772	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.042	0.003	15.115	-1.053	-1.053	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.011	-0.005	19.875	0.610	0.610	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.008	0.005	20.510	-0.614	-0.614	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.048	0.028	21.404	0.752	0.752	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.003	-0.020	22.735	-0.415	-0.415	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.000	0.006	23.634	0.316	0.316	0.000	0.000	0.000	0.000
121	A	123	THR	0	0.035	0.018	20.623	-0.966	-0.966	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.043	0.009	19.589	0.363	0.363	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.024	0.028	19.141	-0.343	-0.343	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.062	0.030	13.004	-0.455	-0.455	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.012	-0.001	16.447	-0.503	-0.503	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.066	-0.030	18.500	0.588	0.588	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.039	0.000	15.966	0.287	0.287	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.001	-0.001	14.874	0.491	0.491	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.029	-0.042	7.172	-2.734	-2.734	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.019	-0.029	11.532	1.618	1.618	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.818	0.908	8.005	32.428	32.428	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.028	0.022	13.031	1.052	1.052	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.023	-0.005	15.066	-1.205	-1.205	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.007	-0.031	17.840	0.716	0.716	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.029	-0.018	19.868	-0.517	-0.517	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.020	0.010	22.646	0.355	0.355	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.016	-0.005	26.155	-0.210	-0.210	0.000	0.000	0.000	0.000
138	A	140	GLN	0	0.026	0.010	29.127	0.498	0.498	0.000	0.000	0.000	0.000
139	A	141	ASN	0	0.009	0.005	32.221	0.171	0.171	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.032	-0.037	31.660	0.282	0.282	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.039	-0.015	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.006	0.006	27.823	-0.205	-0.205	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.895	-0.966	29.900	-9.180	-9.180	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.024	0.013	27.306	-0.233	-0.233	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.881	-0.927	29.784	-9.331	-9.331	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.014	-0.009	29.907	0.228	0.228	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.010	0.003	27.553	-0.666	-0.666	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.030	0.027	27.582	0.119	0.119	0.000	0.000	0.000	0.000
149	A	151	SER	0	0.049	0.020	26.351	-0.465	-0.465	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.850	0.937	24.398	11.775	11.775	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.051	-0.040	23.981	-0.269	-0.269	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.031	0.019	22.360	0.299	0.299	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.033	-0.019	24.525	-0.339	-0.339	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.009	-0.019	20.970	0.144	0.144	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.033	0.016	27.456	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.062	-0.025	25.953	0.086	0.086	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.897	0.955	30.142	9.314	9.314	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.022	0.015	33.863	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.032	-0.008	35.898	0.422	0.422	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.073	-0.063	37.858	0.351	0.351	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.018	0.009	36.605	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.011	0.012	40.680	0.210	0.210	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.000	-0.022	41.783	-0.200	-0.200	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.021	0.017	44.359	0.140	0.140	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.004	0.019	46.750	0.193	0.193	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.020	0.000	46.869	-0.117	-0.117	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.903	0.935	41.794	7.584	7.584	0.000	0.000	0.000	0.000
168	A	170	MET	0	0.053	0.073	44.556	0.011	0.011	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.031	0.016	42.783	-0.230	-0.230	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.073	0.028	40.245	0.043	0.043	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.026	-0.029	40.961	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.831	-0.899	44.042	-6.578	-6.578	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.004	0.005	46.226	-0.147	-0.147	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.004	-0.012	48.424	0.063	0.063	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.019	-0.004	40.844	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.016	-0.014	38.874	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.010	0.010	44.467	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.015	0.015	48.095	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.026	-0.054	47.009	0.194	0.194	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.858	0.929	49.856	6.663	6.663	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.067	0.035	53.673	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.031	0.011	55.874	0.018	0.018	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.046	-0.031	51.739	0.058	0.058	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.042	0.006	53.944	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.007	0.001	46.837	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.028	0.007	46.339	0.016	0.016	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.785	0.852	40.741	7.732	7.732	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.798	-0.861	45.733	-6.679	-6.679	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.055	-0.042	48.737	0.113	0.113	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.012	-0.012	44.520	0.009	0.009	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.017	0.027	42.698	0.024	0.024	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.022	0.029	43.155	-0.160	-0.160	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.790	-0.901	37.508	-8.509	-8.509	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.079	-0.039	38.114	-0.191	-0.191	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.844	-0.919	39.649	-7.184	-7.184	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.051	-0.003	37.574	0.016	0.016	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.015	0.015	33.667	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.054	0.005	29.980	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.011	0.016	28.509	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.018	0.021	31.560	0.034	0.034	0.000	0.000	0.000	0.000
201	A	203	HIS	0	0.064	0.051	32.292	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.008	0.005	29.404	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.029	-0.030	28.289	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.003	0.007	24.776	0.040	0.040	0.000	0.000	0.000	0.000
205	A	207	ASN	0	-0.003	-0.005	21.370	0.187	0.187	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.007	0.010	20.070	0.042	0.042	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.022	-0.032	16.997	-0.983	-0.983	0.000	0.000	0.000	0.000
208	A	210	PHE	0	0.036	0.019	18.147	0.729	0.729	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.008	-0.007	14.891	-1.421	-1.421	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.008	0.002	16.562	1.391	1.391	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.021	-0.015	15.538	-1.840	-1.840	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.004	0.005	16.361	1.246	1.246	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.018	-0.006	16.975	-0.921	-0.921	0.000	0.000	0.000	0.000
214	A	216	HIS	1	0.874	0.919	17.886	16.621	16.621	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.775	-0.881	19.901	-13.290	-13.290	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.869	0.960	17.970	16.814	16.814	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.035	-0.023	21.265	0.607	0.607	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.049	-0.027	22.612	0.335	0.335	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.059	0.020	22.389	0.505	0.505	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.860	-0.923	17.928	-16.557	-16.557	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.090	-0.049	17.073	-1.392	-1.392	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.003	-0.002	17.698	0.610	0.610	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.804	-0.892	17.964	-14.810	-14.810	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.028	0.020	16.489	0.445	0.445	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.888	-0.947	19.065	-12.919	-12.919	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.023	0.020	15.948	0.165	0.165	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.041	-0.026	20.324	0.243	0.243	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.024	-0.037	17.693	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.013	-0.018	23.979	0.223	0.223	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.831	0.930	27.516	10.712	10.712	0.000	0.000	0.000	0.000
231	A	233	ASN	0	0.046	0.046	30.931	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	234	MET	0	-0.061	-0.022	34.577	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.729	-0.830	37.013	-7.849	-7.849	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.044	-0.037	40.365	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	237	THR	0	0.026	0.032	43.249	0.079	0.079	0.000	0.000	0.000	0.000
236	A	238	HIS	0	0.001	-0.004	45.536	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.035	0.026	48.803	0.078	0.078	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.005	-0.015	50.775	0.050	0.050	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.816	0.890	54.565	5.621	5.621	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.831	0.919	57.324	5.716	5.716	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.005	-0.021	60.135	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.031	-0.023	63.261	0.065	0.065	0.000	0.000	0.000	0.000
243	A	245	HIS	0	0.038	0.009	65.526	0.028	0.028	0.000	0.000	0.000	0.000
244	A	246	TYR	0	0.030	0.027	67.992	0.006	0.006	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.013	0.006	67.898	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.056	-0.002	63.216	-0.126	-0.126	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.031	0.006	60.462	0.040	0.040	0.000	0.000	0.000	0.000
248	A	250	TYR	0	-0.017	-0.008	56.622	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.036	-0.010	51.590	0.044	0.044	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.864	-0.918	53.909	-5.772	-5.772	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.010	0.004	50.161	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.013	-0.006	49.920	0.105	0.105	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.799	0.858	42.045	7.464	7.464	0.000	0.000	0.000	0.000
254	A	256	ILE	0	-0.007	0.004	44.724	0.109	0.109	0.000	0.000	0.000	0.000
255	A	257	HIS	0	-0.002	-0.025	39.636	-0.146	-0.146	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.028	-0.029	38.333	-0.154	-0.154	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.011	0.017	40.367	0.019	0.019	0.000	0.000	0.000	0.000
258	A	260	PHE	0	-0.009	-0.017	37.641	0.052	0.052	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.033	0.024	35.915	-0.295	-0.295	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.009	-0.011	31.966	-0.252	-0.252	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.881	0.952	32.026	9.285	9.285	0.000	0.000	0.000	0.000
262	A	264	ASN	0	0.038	0.001	27.339	-0.166	-0.166	0.000	0.000	0.000	0.000
263	A	265	TYR	0	0.010	0.024	20.934	0.073	0.073	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.007	-0.012	23.318	-0.264	-0.264	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.009	0.005	18.176	0.455	0.455	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.834	0.914	20.229	13.385	13.385	0.000	0.000	0.000	0.000
267	A	269	TYR	0	0.016	-0.017	14.422	-0.455	-0.455	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.829	-0.911	16.807	-16.106	-16.106	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.015	-0.007	11.843	-1.591	-1.591	0.000	0.000	0.000	0.000
270	A	272	ASN	0	0.059	0.027	13.121	0.988	0.988	0.000	0.000	0.000	0.000
271	A	273	TRP	0	-0.010	-0.038	12.396	-2.801	-2.801	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.856	0.923	13.350	16.238	16.238	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.005	-0.006	11.695	-0.622	-0.622	0.000	0.000	0.000	0.000
274	A	276	HIS	0	-0.013	-0.011	7.627	-3.025	-3.025	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.891	-0.933	7.990	-25.817	-25.817	0.000	0.000	0.000	0.000
276	A	278	ILE	0	-0.023	-0.013	8.662	1.069	1.069	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.893	0.950	11.448	19.330	19.330	0.000	0.000	0.000	0.000
278	A	280	VAL	0	0.021	0.016	14.732	1.068	1.068	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.814	0.901	17.132	15.534	15.534	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.004	0.003	20.600	0.838	0.838	0.000	0.000	0.000	0.000
281	A	283	HIS	1	0.867	0.922	21.748	12.845	12.845	0.000	0.000	0.000	0.000
282	A	284	ASN	-1	-0.769	-0.847	23.998	-11.724	-11.724	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)