FMO DATABASE

FMODB ID: 3Z3YL

Calculation Name: 2P5T-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P5T

Chain ID: B

ChEMBL ID:

UniProt ID: Q97QZ2

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3305551.872079
FMO2-HF: Nuclear repulsion	3206004.727334
FMO2-HF: Total energy	-99547.144746
FMO2-MP2: Total energy	-99842.882146

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:ILE)

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

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.
-71.441	-64.696	1.344	-3.437	-4.648	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.905

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	ASP	-1	-0.896	-0.943	2.535	-57.302	-50.995	1.347	-3.358	-4.295	-0.033
4	A	6	TYR	0	-0.087	-0.055	4.604	0.594	0.595	-0.001	-0.017	0.018	0.000
76	A	78	LEU	0	-0.008	-0.005	4.216	0.464	0.665	0.000	-0.049	-0.152	0.000
79	A	81	GLU	-1	-0.904	-0.938	4.776	-49.990	-49.890	-0.001	-0.005	-0.093	0.000
87	A	89	TYR	0	-0.041	-0.012	4.541	-1.766	-1.630	-0.001	-0.008	-0.126	0.000
5	A	7	THR	0	0.002	-0.031	8.284	2.787	2.787	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.780	-0.913	11.028	-17.021	-17.021	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.039	-0.018	14.346	0.860	0.860	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.762	-0.858	9.897	-30.371	-30.371	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.003	0.010	13.688	0.911	0.911	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.869	0.928	15.194	17.718	17.718	0.000	0.000	0.000	0.000
11	A	13	HIS	0	-0.016	0.006	16.601	1.441	1.441	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.006	-0.002	16.488	0.867	0.867	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.030	0.011	18.525	0.961	0.961	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.002	0.002	20.683	0.841	0.841	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.958	0.980	17.355	17.400	17.400	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.030	0.000	19.886	0.984	0.984	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.002	-0.005	23.863	0.655	0.655	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.935	0.968	26.547	11.637	11.637	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.052	-0.045	25.546	0.459	0.459	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.011	-0.009	25.438	0.390	0.390	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.026	0.008	29.365	0.243	0.243	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.879	0.945	30.898	10.305	10.305	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.006	0.000	33.602	0.011	0.011	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.801	0.928	33.559	9.566	9.566	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.916	0.937	37.108	7.561	7.561	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.010	0.022	37.678	0.036	0.036	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.003	-0.012	39.081	0.285	0.285	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.937	0.953	41.007	7.046	7.046	0.000	0.000	0.000	0.000
29	A	31	GLN	0	0.011	0.018	43.427	0.023	0.023	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.023	0.017	37.858	0.009	0.009	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.058	0.028	38.715	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.042	-0.023	33.709	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.002	0.007	34.675	0.127	0.127	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.017	-0.006	30.118	-0.393	-0.393	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.017	-0.005	30.453	0.294	0.294	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.006	-0.005	30.713	-0.308	-0.308	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.035	0.013	31.991	0.261	0.261	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.059	-0.043	30.525	-0.135	-0.135	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.037	-0.017	25.604	0.132	0.132	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.028	0.016	28.556	0.021	0.021	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.007	0.008	31.031	0.314	0.314	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.034	0.022	32.480	0.282	0.282	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.966	0.955	27.622	11.296	11.296	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.009	0.000	30.952	0.178	0.178	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.026	-0.011	33.407	0.216	0.216	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.028	0.010	35.291	0.210	0.210	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.010	-0.013	29.695	0.428	0.428	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.916	0.952	35.218	8.297	8.297	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.040	0.008	38.329	0.193	0.193	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.848	0.909	37.317	7.901	7.901	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.009	-0.010	34.765	0.179	0.179	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.943	0.970	38.453	7.331	7.331	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.848	-0.916	42.142	-7.355	-7.355	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.017	0.003	39.754	0.117	0.117	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.047	-0.020	41.812	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.027	0.026	38.858	0.026	0.026	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.017	-0.011	37.858	-0.495	-0.495	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.025	0.016	34.873	0.036	0.036	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.029	-0.001	29.594	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.005	0.007	28.745	0.051	0.051	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.024	-0.020	24.840	-0.331	-0.331	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.745	-0.891	23.751	-13.402	-13.402	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.001	-0.002	21.531	-0.481	-0.481	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.834	-0.895	19.322	-16.140	-16.140	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.045	-0.029	19.003	-0.995	-0.995	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.028	-0.030	17.936	-0.435	-0.435	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.873	0.948	14.634	17.504	17.504	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.024	0.011	13.680	-1.413	-1.413	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.082	-0.037	14.599	-0.470	-0.470	0.000	0.000	0.000	0.000
70	A	72	HIS	0	0.033	0.035	6.889	1.551	1.551	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.029	-0.022	9.394	-0.425	-0.425	0.000	0.000	0.000	0.000
72	A	74	HIS	1	0.837	0.919	5.214	39.850	39.850	0.000	0.000	0.000	0.000
73	A	75	TYR	0	0.041	0.028	6.939	-3.122	-3.122	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.014	0.008	9.709	0.162	0.162	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.901	-0.960	4.953	-34.726	-34.726	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.005	-0.019	7.259	3.167	3.167	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.094	-0.047	9.344	3.912	3.912	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.018	-0.005	5.650	5.636	5.636	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.016	-0.016	10.582	0.852	0.852	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.847	0.878	13.678	17.321	17.321	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.841	-0.909	11.978	-19.029	-19.029	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.030	0.011	9.486	-1.187	-1.187	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.020	0.013	10.510	-0.897	-0.897	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.841	-0.936	11.042	-19.660	-19.660	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.031	-0.034	8.317	-0.868	-0.868	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.803	0.892	11.128	17.526	17.526	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.825	-0.895	10.609	-23.754	-23.754	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.034	0.018	11.004	1.379	1.379	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.008	-0.006	12.860	1.559	1.559	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.002	0.002	15.899	1.342	1.342	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.911	0.942	14.423	18.176	18.176	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.002	0.036	16.920	1.399	1.399	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.002	0.003	18.756	0.985	0.985	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.832	-0.894	19.613	-14.414	-14.414	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.011	-0.003	19.796	0.729	0.729	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.037	-0.019	22.446	0.734	0.734	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.038	0.023	24.664	0.609	0.609	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.002	0.019	25.048	0.683	0.683	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.949	0.977	26.482	11.133	11.133	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.011	-0.008	27.818	0.459	0.459	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.010	-0.011	30.011	0.425	0.425	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.074	-0.052	30.571	0.314	0.314	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.071	-0.034	31.222	0.186	0.186	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.065	0.044	34.576	0.215	0.215	0.000	0.000	0.000	0.000
108	A	110	TYR	0	0.000	0.010	32.779	0.150	0.150	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.055	0.042	35.121	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.041	-0.022	30.495	-0.272	-0.272	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.028	0.020	31.948	0.272	0.272	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.004	-0.003	26.967	-0.353	-0.353	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.765	-0.875	25.753	-10.788	-10.788	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.006	0.018	25.949	-0.461	-0.461	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.038	-0.023	22.911	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.048	0.006	25.990	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.936	1.003	20.823	13.401	13.401	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.022	-0.021	24.913	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.041	0.017	27.846	0.055	0.055	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.897	-0.942	26.925	-11.042	-11.042	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.019	0.005	23.545	0.129	0.129	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.021	0.018	26.723	0.008	0.008	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.997	1.018	29.785	9.175	9.175	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.926	0.952	28.082	10.693	10.693	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.001	-0.010	27.536	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.031	0.009	29.478	0.116	0.116	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.003	-0.007	32.897	0.256	0.256	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.027	-0.012	28.175	0.176	0.176	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.025	-0.010	31.171	0.038	0.038	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.923	0.943	33.613	7.776	7.776	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.017	-0.014	35.113	0.322	0.322	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.787	0.906	31.062	10.019	10.019	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.003	0.007	36.557	0.067	0.067	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.077	-0.060	34.889	0.019	0.019	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.841	-0.899	38.815	-7.325	-7.325	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.025	-0.019	35.098	-0.205	-0.205	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.058	-0.051	37.248	0.090	0.090	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.013	0.008	34.334	-0.328	-0.328	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.010	-0.008	35.690	0.273	0.273	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.023	0.011	35.016	-0.353	-0.353	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.068	-0.031	33.790	0.222	0.222	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.003	0.003	36.133	-0.178	-0.178	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.002	-0.024	38.319	0.050	0.050	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.851	0.937	39.025	6.899	6.899	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.000	0.004	35.807	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.893	-0.941	35.569	-8.618	-8.618	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.013	0.007	36.545	-0.161	-0.161	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.034	-0.004	31.902	-0.160	-0.160	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.005	-0.013	31.749	-0.401	-0.401	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.062	0.039	32.069	-0.286	-0.286	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.014	-0.025	33.335	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.023	-0.015	27.279	-0.331	-0.331	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.022	-0.004	28.660	-0.412	-0.412	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.002	0.014	30.291	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.794	0.886	26.561	10.675	10.675	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.007	-0.014	22.966	-0.794	-0.794	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.842	-0.933	26.266	-11.352	-11.352	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.840	-0.915	28.840	-10.080	-10.080	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.106	-0.063	22.200	-0.279	-0.279	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.040	-0.012	23.779	-0.965	-0.965	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.027	0.019	25.467	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	164	ILE	0	-0.060	-0.009	22.815	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	165	ASN	0	0.050	0.001	19.474	-0.559	-0.559	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.002	0.003	20.808	-0.771	-0.771	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.029	0.028	16.234	0.737	0.737	0.000	0.000	0.000	0.000
166	A	168	GLN	0	0.003	0.004	15.907	-1.301	-1.301	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.007	0.013	16.959	-0.461	-0.461	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.897	0.949	18.710	13.719	13.719	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.015	0.019	13.336	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.010	0.009	14.084	-1.259	-1.259	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.052	-0.026	16.363	0.099	0.099	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.819	0.912	14.363	18.984	18.984	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.779	-0.876	18.860	-14.384	-14.384	0.000	0.000	0.000	0.000
174	A	176	HIS	0	0.020	0.017	21.407	0.293	0.293	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.025	-0.019	20.090	0.377	0.377	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.728	-0.872	25.388	-10.386	-10.386	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.005	0.020	28.218	0.370	0.370	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.019	-0.025	26.398	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.016	0.016	30.928	0.061	0.061	0.000	0.000	0.000	0.000
180	A	182	ASN	0	0.025	0.019	34.644	0.280	0.280	0.000	0.000	0.000	0.000
181	A	183	HIS	0	0.066	0.031	28.807	0.288	0.288	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.030	-0.002	32.408	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.009	0.021	33.944	0.106	0.106	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.889	-0.943	35.608	-8.032	-8.032	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.050	-0.057	30.727	0.204	0.204	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.034	-0.025	34.830	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.898	0.937	37.291	7.349	7.349	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.832	0.900	36.660	7.703	7.703	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.058	-0.037	33.047	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.799	-0.851	37.405	-7.215	-7.215	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.826	-0.904	41.090	-7.219	-7.219	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.080	-0.043	37.043	0.041	0.041	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.007	0.003	40.701	-0.055	-0.055	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.072	-0.027	35.278	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.044	-0.026	33.903	-0.212	-0.212	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.830	-0.893	39.657	-7.380	-7.380	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.804	0.876	41.526	7.220	7.220	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.041	0.018	39.507	-0.272	-0.272	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.041	0.029	40.267	0.014	0.014	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.007	0.010	39.891	-0.270	-0.270	0.000	0.000	0.000	0.000
201	A	203	TYR	0	-0.048	-0.051	39.484	0.215	0.215	0.000	0.000	0.000	0.000
202	A	204	GLN	0	0.073	0.043	40.271	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.853	0.899	35.229	8.659	8.659	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.835	-0.888	40.566	-7.149	-7.149	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.831	0.894	41.278	7.432	7.432	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.023	-0.010	43.181	0.092	0.092	0.000	0.000	0.000	0.000
207	A	209	CYS	0	-0.062	-0.034	43.657	-0.161	-0.161	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.003	0.001	44.759	0.156	0.156	0.000	0.000	0.000	0.000
209	A	211	TYR	0	0.013	0.001	43.792	0.048	0.048	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.724	-0.841	44.625	-7.221	-7.221	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.009	0.003	44.467	0.150	0.150	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.862	0.936	46.539	6.679	6.679	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.948	-0.957	48.818	-6.086	-6.086	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.042	-0.027	48.747	0.023	0.023	0.000	0.000	0.000	0.000
215	A	217	THR	0	0.030	0.004	49.753	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	218	THR	0	0.006	0.011	49.023	0.006	0.006	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.019	-0.023	43.911	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.023	-0.012	41.665	0.023	0.023	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.034	-0.027	40.664	-0.103	-0.103	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.815	-0.897	41.787	-6.848	-6.848	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.037	0.016	44.691	0.004	0.004	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.042	-0.018	37.844	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	225	GLN	0	-0.006	-0.001	41.778	0.006	0.006	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.912	-0.946	43.162	-6.391	-6.391	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.037	-0.015	42.167	0.009	0.009	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.054	-0.044	36.608	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.043	-0.037	39.307	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.070	0.062	44.194	0.131	0.131	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.929	-0.958	46.504	-6.324	-6.324	0.000	0.000	0.000	0.000
230	A	232	TRP	0	-0.033	-0.024	41.438	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.001	-0.027	46.766	0.174	0.174	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.018	-0.009	48.627	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.027	0.002	45.675	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.780	-0.880	43.275	-7.314	-7.314	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.945	0.971	44.190	6.160	6.160	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.899	-0.934	46.028	-6.749	-6.749	0.000	0.000	0.000	0.000
237	A	239	MET	0	-0.040	-0.033	41.309	-0.210	-0.210	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.011	0.015	40.651	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	241	GLN	0	0.024	0.020	42.096	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.034	-0.015	41.026	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.012	0.001	38.797	-0.151	-0.151	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.919	-0.961	38.843	-7.386	-7.386	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.924	0.957	40.787	6.935	6.935	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.864	0.926	37.310	7.880	7.880	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.043	0.012	33.540	-0.192	-0.192	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.013	-0.009	36.307	-0.166	-0.166	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.876	-0.931	38.512	-7.889	-7.889	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.040	-0.025	32.586	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.042	0.005	33.327	-0.308	-0.308	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-1.000	-1.004	35.301	-7.971	-7.971	0.000	0.000	0.000	0.000
251	A	253	LYS	0	-0.085	-0.033	32.899	-1.427	-1.427	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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