FMO DATABASE

FMODB ID: Y1QK2

Calculation Name: 2WO6-B-Xray547

Preferred Name:

Target Type:

Ligand Name: n-(5-{[(2s)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1h-indazol-3-yl)benzamide | o-phosphotyrosine

Ligand 3-letter code: D15 | PTR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WO6

Chain ID: B

ChEMBL ID:

UniProt ID: Q5IJ48

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5761512.906437
FMO2-HF: Nuclear repulsion	5620096.453082
FMO2-HF: Total energy	-141416.453355
FMO2-MP2: Total energy	-141825.674114

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:136:TYR)

Summations of interaction energy for fragment #1(A:136:TYR)

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.
9.7040000000001	21.156	6.237	-5.34	-12.346	-0.048

Interaction energy analysis for fragmet #1(A:136:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.917

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	138	ASP	-1	-0.848	-0.922	3.868	-44.439	-43.095	-0.006	-0.464	-0.874	0.000
4	A	139	GLY	0	-0.002	0.017	3.644	5.944	6.376	0.000	-0.128	-0.304	0.000
5	A	140	TYR	0	-0.054	-0.030	4.773	7.432	7.623	-0.001	-0.009	-0.180	0.000
6	A	141	ASP	-1	-0.775	-0.869	2.717	-39.347	-38.319	0.443	-0.371	-1.099	-0.002
7	A	142	ASP	-1	-0.820	-0.910	2.499	-59.178	-55.455	1.390	-2.614	-2.499	-0.033
8	A	143	ASP	-1	-0.922	-0.972	2.420	-54.692	-50.044	4.316	-2.635	-6.329	-0.014
9	A	144	ASN	0	-0.071	-0.046	3.787	7.365	7.069	0.095	0.914	-0.713	0.001
10	A	145	TYR	0	0.006	0.002	4.135	5.839	6.221	0.000	-0.033	-0.348	0.000
11	A	146	ASP	-1	-0.758	-0.893	5.473	-21.810	-21.810	0.000	0.000	0.000	0.000
12	A	147	TYR	0	-0.068	-0.046	5.968	-5.456	-5.456	0.000	0.000	0.000	0.000
13	A	148	ILE	0	0.022	0.010	5.736	3.270	3.270	0.000	0.000	0.000	0.000
14	A	149	VAL	0	-0.007	-0.012	9.024	1.116	1.116	0.000	0.000	0.000	0.000
15	A	150	LYS	1	0.928	0.972	10.318	27.322	27.322	0.000	0.000	0.000	0.000
16	A	151	ASN	0	0.032	0.008	15.278	-0.195	-0.195	0.000	0.000	0.000	0.000
17	A	152	GLY	0	0.018	0.012	19.032	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	153	GLU	-1	-0.825	-0.855	14.177	-22.551	-22.551	0.000	0.000	0.000	0.000
19	A	154	LYS	1	0.857	0.924	18.414	12.932	12.932	0.000	0.000	0.000	0.000
20	A	155	TRP	0	-0.049	-0.041	13.802	-0.338	-0.338	0.000	0.000	0.000	0.000
21	A	156	MET	0	-0.030	-0.032	17.955	0.880	0.880	0.000	0.000	0.000	0.000
22	A	157	ASP	-1	-0.845	-0.906	21.097	-11.569	-11.569	0.000	0.000	0.000	0.000
23	A	158	ARG	1	0.814	0.899	23.675	11.756	11.756	0.000	0.000	0.000	0.000
24	A	159	TYR	0	0.020	0.009	20.855	0.626	0.626	0.000	0.000	0.000	0.000
25	A	160	GLU	-1	-0.796	-0.875	21.543	-12.426	-12.426	0.000	0.000	0.000	0.000
26	A	161	ILE	0	-0.001	-0.001	16.992	0.453	0.453	0.000	0.000	0.000	0.000
27	A	162	ASP	-1	-0.845	-0.895	20.213	-12.595	-12.595	0.000	0.000	0.000	0.000
28	A	163	SER	0	-0.021	-0.043	19.700	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	164	LEU	0	-0.023	-0.006	14.527	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	165	ILE	0	-0.033	-0.015	17.918	0.557	0.557	0.000	0.000	0.000	0.000
31	A	166	GLY	0	0.013	0.007	18.580	0.708	0.708	0.000	0.000	0.000	0.000
32	A	167	LYS	1	0.872	0.935	10.834	23.026	23.026	0.000	0.000	0.000	0.000
33	A	168	GLY	0	0.048	0.025	15.372	1.138	1.138	0.000	0.000	0.000	0.000
34	A	169	SER	0	-0.007	-0.006	14.685	-1.146	-1.146	0.000	0.000	0.000	0.000
35	A	170	PHE	0	0.028	-0.003	13.833	-1.136	-1.136	0.000	0.000	0.000	0.000
36	A	171	GLY	0	-0.011	0.018	12.099	-0.818	-0.818	0.000	0.000	0.000	0.000
37	A	172	GLN	0	-0.066	-0.036	10.281	1.474	1.474	0.000	0.000	0.000	0.000
38	A	173	VAL	0	0.007	0.004	14.781	0.365	0.365	0.000	0.000	0.000	0.000
39	A	174	VAL	0	0.009	0.005	15.729	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	175	LYS	1	0.872	0.949	18.647	12.489	12.489	0.000	0.000	0.000	0.000
41	A	176	ALA	0	0.019	-0.002	20.742	-0.488	-0.488	0.000	0.000	0.000	0.000
42	A	177	TYR	0	-0.024	-0.006	22.758	0.501	0.501	0.000	0.000	0.000	0.000
43	A	178	ASP	-1	-0.739	-0.858	25.219	-11.935	-11.935	0.000	0.000	0.000	0.000
44	A	179	ARG	1	0.859	0.885	26.846	11.340	11.340	0.000	0.000	0.000	0.000
45	A	180	VAL	0	-0.048	-0.012	28.586	0.287	0.287	0.000	0.000	0.000	0.000
46	A	181	GLU	-1	-0.876	-0.942	29.920	-9.626	-9.626	0.000	0.000	0.000	0.000
47	A	182	GLN	0	-0.045	-0.007	31.057	0.299	0.299	0.000	0.000	0.000	0.000
48	A	183	GLU	-1	-0.807	-0.874	29.357	-9.950	-9.950	0.000	0.000	0.000	0.000
49	A	184	TRP	0	-0.020	-0.019	25.005	-0.531	-0.531	0.000	0.000	0.000	0.000
50	A	185	VAL	0	-0.027	-0.019	23.554	0.261	0.261	0.000	0.000	0.000	0.000
51	A	186	ALA	0	0.014	0.008	22.724	-0.371	-0.371	0.000	0.000	0.000	0.000
52	A	187	ILE	0	-0.013	-0.008	17.693	0.086	0.086	0.000	0.000	0.000	0.000
53	A	188	LYS	1	0.800	0.884	17.423	13.812	13.812	0.000	0.000	0.000	0.000
54	A	189	ILE	0	-0.011	-0.003	11.707	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	190	ILE	0	-0.004	-0.001	12.841	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	191	LYS	1	0.914	0.966	9.143	22.359	22.359	0.000	0.000	0.000	0.000
57	A	192	ASN	0	-0.086	-0.034	5.361	5.129	5.129	0.000	0.000	0.000	0.000
58	A	193	LYS	1	0.928	0.938	6.781	24.029	24.029	0.000	0.000	0.000	0.000
59	A	194	LYS	1	0.984	0.993	9.426	18.382	18.382	0.000	0.000	0.000	0.000
60	A	195	ALA	0	0.008	0.013	12.971	0.943	0.943	0.000	0.000	0.000	0.000
61	A	196	PHE	0	0.040	0.014	11.052	0.781	0.781	0.000	0.000	0.000	0.000
62	A	197	LEU	0	0.021	0.021	12.873	0.778	0.778	0.000	0.000	0.000	0.000
63	A	198	ASN	0	0.000	-0.016	14.668	0.368	0.368	0.000	0.000	0.000	0.000
64	A	199	GLN	0	0.030	0.032	17.475	0.621	0.621	0.000	0.000	0.000	0.000
65	A	200	ALA	0	0.043	0.015	16.797	0.653	0.653	0.000	0.000	0.000	0.000
66	A	201	GLN	0	-0.004	-0.007	18.161	0.712	0.712	0.000	0.000	0.000	0.000
67	A	202	ILE	0	-0.029	-0.002	20.663	0.659	0.659	0.000	0.000	0.000	0.000
68	A	203	GLU	-1	-0.764	-0.876	20.515	-13.384	-13.384	0.000	0.000	0.000	0.000
69	A	204	VAL	0	0.015	0.001	21.152	0.454	0.454	0.000	0.000	0.000	0.000
70	A	205	ARG	1	0.895	0.951	23.797	10.794	10.794	0.000	0.000	0.000	0.000
71	A	206	LEU	0	-0.005	-0.004	26.447	0.474	0.474	0.000	0.000	0.000	0.000
72	A	207	LEU	0	0.003	0.001	24.254	0.372	0.372	0.000	0.000	0.000	0.000
73	A	208	GLU	-1	-0.884	-0.946	26.525	-10.872	-10.872	0.000	0.000	0.000	0.000
74	A	209	LEU	0	-0.050	-0.010	29.440	0.320	0.320	0.000	0.000	0.000	0.000
75	A	210	MET	0	0.014	0.011	29.616	0.403	0.403	0.000	0.000	0.000	0.000
76	A	211	ASN	0	0.002	-0.012	31.464	0.355	0.355	0.000	0.000	0.000	0.000
77	A	212	LYS	1	0.885	0.947	31.483	9.630	9.630	0.000	0.000	0.000	0.000
78	A	213	HIS	0	0.030	0.027	36.148	0.384	0.384	0.000	0.000	0.000	0.000
79	A	214	ASP	-1	-0.895	-0.959	38.647	-7.861	-7.861	0.000	0.000	0.000	0.000
80	A	215	THR	0	-0.030	-0.005	40.349	0.124	0.124	0.000	0.000	0.000	0.000
81	A	216	GLU	-1	-0.887	-0.955	40.333	-7.074	-7.074	0.000	0.000	0.000	0.000
82	A	217	MET	0	-0.029	-0.022	40.239	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	218	LYS	1	0.890	0.968	35.008	8.099	8.099	0.000	0.000	0.000	0.000
84	A	219	TYR	0	-0.016	-0.007	35.110	-0.254	-0.254	0.000	0.000	0.000	0.000
85	A	220	TYR	0	-0.025	-0.009	35.760	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	221	ILE	0	-0.028	-0.011	30.434	-0.159	-0.159	0.000	0.000	0.000	0.000
87	A	222	VAL	0	-0.027	-0.007	26.707	0.095	0.095	0.000	0.000	0.000	0.000
88	A	223	HIS	0	-0.020	-0.024	29.229	-0.247	-0.247	0.000	0.000	0.000	0.000
89	A	224	LEU	0	-0.021	-0.010	23.147	-0.364	-0.364	0.000	0.000	0.000	0.000
90	A	225	LYS	1	0.829	0.901	26.759	10.493	10.493	0.000	0.000	0.000	0.000
91	A	226	ARG	1	0.865	0.925	24.036	11.709	11.709	0.000	0.000	0.000	0.000
92	A	227	HIS	0	-0.042	-0.025	20.368	-0.905	-0.905	0.000	0.000	0.000	0.000
93	A	228	PHE	0	0.028	0.012	17.050	0.388	0.388	0.000	0.000	0.000	0.000
94	A	229	MET	0	0.008	0.017	12.959	-0.392	-0.392	0.000	0.000	0.000	0.000
95	A	230	PHE	0	0.010	-0.009	13.609	0.588	0.588	0.000	0.000	0.000	0.000
96	A	231	ARG	1	0.851	0.919	9.691	23.377	23.377	0.000	0.000	0.000	0.000
97	A	232	ASN	0	0.018	0.014	8.101	-3.674	-3.674	0.000	0.000	0.000	0.000
98	A	233	HIS	1	0.782	0.888	7.122	32.484	32.484	0.000	0.000	0.000	0.000
99	A	234	LEU	0	0.034	0.013	11.149	0.997	0.997	0.000	0.000	0.000	0.000
100	A	235	CYS	0	-0.067	-0.023	14.478	-0.961	-0.961	0.000	0.000	0.000	0.000
101	A	236	LEU	0	0.015	0.006	16.741	0.774	0.774	0.000	0.000	0.000	0.000
102	A	237	VAL	0	-0.009	0.000	20.123	-0.235	-0.235	0.000	0.000	0.000	0.000
103	A	238	PHE	0	0.044	0.011	21.397	0.456	0.456	0.000	0.000	0.000	0.000
104	A	239	GLU	-1	-0.763	-0.871	25.398	-9.828	-9.828	0.000	0.000	0.000	0.000
105	A	240	MET	0	-0.041	-0.008	25.268	-0.411	-0.411	0.000	0.000	0.000	0.000
106	A	241	LEU	0	-0.011	0.006	27.763	0.430	0.430	0.000	0.000	0.000	0.000
107	A	242	SER	0	-0.029	-0.017	28.797	-0.229	-0.229	0.000	0.000	0.000	0.000
108	A	243	TYR	0	0.010	-0.004	28.964	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	244	ASN	0	0.025	0.020	27.145	0.524	0.524	0.000	0.000	0.000	0.000
110	A	245	LEU	0	0.036	0.004	30.511	0.233	0.233	0.000	0.000	0.000	0.000
111	A	246	TYR	0	0.053	0.030	29.838	0.203	0.203	0.000	0.000	0.000	0.000
112	A	247	ASP	-1	-0.824	-0.920	28.601	-10.589	-10.589	0.000	0.000	0.000	0.000
113	A	248	LEU	0	-0.045	-0.016	32.001	0.236	0.236	0.000	0.000	0.000	0.000
114	A	249	LEU	0	-0.010	0.007	35.243	0.254	0.254	0.000	0.000	0.000	0.000
115	A	250	ARG	1	0.897	0.963	27.620	10.808	10.808	0.000	0.000	0.000	0.000
116	A	251	ASN	0	-0.007	-0.003	35.014	0.071	0.071	0.000	0.000	0.000	0.000
117	A	252	THR	0	-0.092	-0.046	37.284	0.238	0.238	0.000	0.000	0.000	0.000
118	A	253	ASN	0	0.005	-0.003	38.198	0.344	0.344	0.000	0.000	0.000	0.000
119	A	254	PHE	0	0.005	0.004	32.836	0.065	0.065	0.000	0.000	0.000	0.000
120	A	255	ARG	1	0.859	0.931	38.916	7.804	7.804	0.000	0.000	0.000	0.000
121	A	256	GLY	0	0.064	0.061	41.194	0.183	0.183	0.000	0.000	0.000	0.000
122	A	257	VAL	0	-0.029	-0.023	40.192	0.110	0.110	0.000	0.000	0.000	0.000
123	A	258	SER	0	0.051	0.025	43.002	0.071	0.071	0.000	0.000	0.000	0.000
124	A	259	LEU	0	0.004	0.019	45.575	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	260	ASN	0	0.022	-0.004	47.463	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	261	LEU	0	-0.032	-0.009	41.273	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	262	THR	0	0.008	-0.008	42.685	-0.172	-0.172	0.000	0.000	0.000	0.000
128	A	263	ARG	1	0.896	0.961	43.527	6.103	6.103	0.000	0.000	0.000	0.000
129	A	264	LYS	1	0.971	0.987	43.617	6.797	6.797	0.000	0.000	0.000	0.000
130	A	265	PHE	0	0.018	0.008	39.069	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	266	ALA	0	0.038	0.018	40.476	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	267	GLN	0	0.046	0.030	42.592	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	268	GLN	0	-0.003	-0.010	39.396	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	269	MET	0	0.020	0.014	34.412	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	270	CYS	0	-0.040	-0.017	38.992	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	271	THR	0	0.000	-0.012	41.371	0.080	0.080	0.000	0.000	0.000	0.000
137	A	272	ALA	0	0.004	0.004	35.927	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	273	LEU	0	0.001	-0.014	35.873	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	274	LEU	0	-0.023	-0.021	38.405	0.036	0.036	0.000	0.000	0.000	0.000
140	A	275	PHE	0	-0.008	0.003	34.408	0.027	0.027	0.000	0.000	0.000	0.000
141	A	276	LEU	0	0.017	0.012	32.995	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	277	ALA	0	-0.005	-0.008	36.431	-0.064	-0.064	0.000	0.000	0.000	0.000
143	A	278	THR	0	-0.028	-0.014	39.045	0.264	0.264	0.000	0.000	0.000	0.000
144	A	279	PRO	0	0.007	0.002	39.113	-0.207	-0.207	0.000	0.000	0.000	0.000
145	A	280	GLU	-1	-0.875	-0.921	38.427	-7.695	-7.695	0.000	0.000	0.000	0.000
146	A	281	LEU	0	-0.095	-0.026	33.967	-0.296	-0.296	0.000	0.000	0.000	0.000
147	A	282	SER	0	-0.010	-0.032	34.953	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	283	ILE	0	-0.023	-0.015	30.790	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	284	ILE	0	-0.005	-0.001	31.790	0.190	0.190	0.000	0.000	0.000	0.000
150	A	285	HIS	0	0.012	0.000	27.326	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	286	CYS	0	-0.054	-0.027	27.758	-0.361	-0.361	0.000	0.000	0.000	0.000
152	A	287	ASP	-1	-0.771	-0.864	25.284	-11.742	-11.742	0.000	0.000	0.000	0.000
153	A	288	LEU	0	0.068	0.047	28.225	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	289	LYS	1	0.825	0.894	24.175	12.030	12.030	0.000	0.000	0.000	0.000
155	A	290	PRO	0	0.008	0.009	30.897	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	291	GLU	-1	-0.857	-0.952	26.495	-10.808	-10.808	0.000	0.000	0.000	0.000
157	A	292	ASN	0	-0.068	-0.033	25.289	-0.509	-0.509	0.000	0.000	0.000	0.000
158	A	293	ILE	0	0.002	-0.002	28.109	0.196	0.196	0.000	0.000	0.000	0.000
159	A	294	LEU	0	0.013	0.002	26.587	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	295	LEU	0	-0.007	0.006	31.034	0.309	0.309	0.000	0.000	0.000	0.000
161	A	296	CYS	0	0.011	-0.003	32.544	-0.294	-0.294	0.000	0.000	0.000	0.000
162	A	297	ASN	0	0.015	-0.009	34.345	0.075	0.075	0.000	0.000	0.000	0.000
163	A	298	PRO	0	0.020	0.011	33.869	0.159	0.159	0.000	0.000	0.000	0.000
164	A	299	LYS	1	0.939	0.974	36.291	7.999	7.999	0.000	0.000	0.000	0.000
165	A	300	ARG	1	0.958	0.976	39.084	7.664	7.664	0.000	0.000	0.000	0.000
166	A	301	SER	0	0.017	0.013	38.990	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	302	ALA	0	-0.018	0.009	38.595	0.086	0.086	0.000	0.000	0.000	0.000
168	A	303	ILE	0	-0.014	-0.011	35.274	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	304	LYS	1	0.832	0.904	31.686	9.457	9.457	0.000	0.000	0.000	0.000
170	A	305	ILE	0	-0.001	0.012	29.756	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	306	VAL	0	-0.020	-0.020	25.848	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	307	ASP	-1	-0.855	-0.928	21.540	-13.631	-13.631	0.000	0.000	0.000	0.000
173	A	308	PHE	0	0.045	0.023	24.060	0.378	0.378	0.000	0.000	0.000	0.000
174	A	309	GLY	0	0.011	0.023	21.024	0.009	0.009	0.000	0.000	0.000	0.000
175	A	310	SER	0	-0.038	-0.040	21.834	-0.315	-0.315	0.000	0.000	0.000	0.000
176	A	311	SER	0	-0.054	-0.020	23.983	0.299	0.299	0.000	0.000	0.000	0.000
177	A	312	CYS	0	-0.077	-0.026	26.278	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	313	GLN	0	0.083	0.037	28.930	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	314	LEU	0	0.036	0.012	32.313	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	315	GLY	0	-0.028	-0.008	35.320	0.065	0.065	0.000	0.000	0.000	0.000
181	A	316	GLN	0	-0.033	-0.019	30.111	-0.195	-0.195	0.000	0.000	0.000	0.000
182	A	317	ARG	1	0.905	0.957	29.383	8.373	8.373	0.000	0.000	0.000	0.000
183	A	318	ILE	0	0.005	0.017	23.923	0.064	0.064	0.000	0.000	0.000	0.000
184	A	319	TYR	0	-0.012	-0.024	21.310	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	320	GLN	0	0.024	0.010	26.674	0.405	0.405	0.000	0.000	0.000	0.000
186	A	321	TYR	0	-0.055	-0.026	24.188	0.409	0.409	0.000	0.000	0.000	0.000
187	A	322	ILE	0	0.047	0.034	25.824	-0.472	-0.472	0.000	0.000	0.000	0.000
188	A	323	GLN	0	0.084	0.049	27.807	0.419	0.419	0.000	0.000	0.000	0.000
189	A	324	SER	0	-0.026	-0.038	26.615	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	325	ARG	1	0.845	0.914	27.361	10.609	10.609	0.000	0.000	0.000	0.000
191	A	326	PHE	0	-0.009	-0.002	30.722	0.229	0.229	0.000	0.000	0.000	0.000
192	A	327	TYR	0	-0.022	-0.045	30.889	0.166	0.166	0.000	0.000	0.000	0.000
193	A	328	ARG	1	0.769	0.897	27.576	10.240	10.240	0.000	0.000	0.000	0.000
194	A	329	SER	0	0.038	0.017	33.696	0.254	0.254	0.000	0.000	0.000	0.000
195	A	330	PRO	0	0.016	0.001	36.340	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	331	GLU	-1	-0.698	-0.834	37.154	-7.857	-7.857	0.000	0.000	0.000	0.000
197	A	332	VAL	0	0.003	0.016	31.561	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	333	LEU	0	-0.060	-0.027	33.440	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	334	LEU	0	-0.004	-0.012	35.053	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	335	GLY	0	-0.046	-0.011	34.243	0.086	0.086	0.000	0.000	0.000	0.000
201	A	336	MET	0	-0.024	-0.002	35.223	0.075	0.075	0.000	0.000	0.000	0.000
202	A	337	PRO	0	-0.021	-0.021	36.039	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	338	TYR	0	0.001	-0.006	29.924	0.137	0.137	0.000	0.000	0.000	0.000
204	A	339	ASP	-1	-0.829	-0.934	36.460	-7.765	-7.765	0.000	0.000	0.000	0.000
205	A	340	LEU	0	0.066	0.021	35.984	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	341	ALA	0	-0.009	0.013	37.146	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	342	ILE	0	-0.046	-0.023	32.161	0.053	0.053	0.000	0.000	0.000	0.000
208	A	343	ASP	-1	-0.764	-0.871	32.770	-9.320	-9.320	0.000	0.000	0.000	0.000
209	A	344	MET	0	0.003	0.009	35.444	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	345	TRP	0	0.012	0.015	36.769	0.178	0.178	0.000	0.000	0.000	0.000
211	A	346	SER	0	-0.020	-0.024	33.947	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	347	LEU	0	-0.002	0.004	35.922	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	348	GLY	0	0.028	0.004	38.034	0.096	0.096	0.000	0.000	0.000	0.000
214	A	349	CYS	0	-0.075	-0.036	36.982	0.112	0.112	0.000	0.000	0.000	0.000
215	A	350	ILE	0	-0.005	0.004	33.691	0.039	0.039	0.000	0.000	0.000	0.000
216	A	351	LEU	0	-0.017	-0.011	37.405	0.056	0.056	0.000	0.000	0.000	0.000
217	A	352	VAL	0	0.016	0.010	40.829	0.155	0.155	0.000	0.000	0.000	0.000
218	A	353	GLU	-1	-0.791	-0.861	34.896	-8.849	-8.849	0.000	0.000	0.000	0.000
219	A	354	MET	0	-0.061	-0.025	37.124	-0.073	-0.073	0.000	0.000	0.000	0.000
220	A	355	HIS	0	-0.004	0.006	39.856	0.232	0.232	0.000	0.000	0.000	0.000
221	A	356	THR	0	0.006	-0.010	41.660	0.086	0.086	0.000	0.000	0.000	0.000
222	A	357	GLY	0	-0.016	-0.005	39.335	0.073	0.073	0.000	0.000	0.000	0.000
223	A	358	GLU	-1	-0.962	-0.984	38.358	-7.704	-7.704	0.000	0.000	0.000	0.000
224	A	359	PRO	0	-0.013	-0.008	34.860	0.145	0.145	0.000	0.000	0.000	0.000
225	A	360	LEU	0	0.010	0.022	37.492	0.123	0.123	0.000	0.000	0.000	0.000
226	A	361	PHE	0	0.027	0.006	37.616	0.188	0.188	0.000	0.000	0.000	0.000
227	A	362	SER	0	0.097	0.052	35.197	-0.184	-0.184	0.000	0.000	0.000	0.000
228	A	363	GLY	0	0.015	0.019	34.617	0.110	0.110	0.000	0.000	0.000	0.000
229	A	364	ALA	0	0.020	0.005	31.124	-0.370	-0.370	0.000	0.000	0.000	0.000
230	A	365	ASN	0	-0.008	-0.016	29.937	-0.213	-0.213	0.000	0.000	0.000	0.000
231	A	366	GLU	-1	-0.754	-0.886	30.614	-9.268	-9.268	0.000	0.000	0.000	0.000
232	A	367	VAL	0	0.009	0.013	33.213	0.187	0.187	0.000	0.000	0.000	0.000
233	A	368	ASP	-1	-0.761	-0.845	35.006	-8.138	-8.138	0.000	0.000	0.000	0.000
234	A	369	GLN	0	-0.021	-0.013	34.047	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	370	MET	0	0.022	0.023	36.373	0.198	0.198	0.000	0.000	0.000	0.000
236	A	371	ASN	0	-0.051	-0.035	38.970	0.356	0.356	0.000	0.000	0.000	0.000
237	A	372	LYS	1	0.871	0.905	36.737	8.341	8.341	0.000	0.000	0.000	0.000
238	A	373	ILE	0	-0.013	0.004	37.958	0.094	0.094	0.000	0.000	0.000	0.000
239	A	374	VAL	0	0.011	0.005	42.053	0.180	0.180	0.000	0.000	0.000	0.000
240	A	375	GLU	-1	-0.866	-0.938	43.845	-6.793	-6.793	0.000	0.000	0.000	0.000
241	A	376	VAL	0	-0.072	-0.027	44.513	0.158	0.158	0.000	0.000	0.000	0.000
242	A	377	LEU	0	-0.019	-0.011	44.025	0.146	0.146	0.000	0.000	0.000	0.000
243	A	378	GLY	0	0.015	0.022	47.739	0.109	0.109	0.000	0.000	0.000	0.000
244	A	379	ILE	0	-0.021	-0.017	46.974	-0.184	-0.184	0.000	0.000	0.000	0.000
245	A	380	PRO	0	-0.013	0.008	43.620	0.077	0.077	0.000	0.000	0.000	0.000
246	A	381	PRO	0	0.036	0.018	46.621	0.080	0.080	0.000	0.000	0.000	0.000
247	A	382	ALA	0	0.074	0.035	47.953	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	383	HIS	0	-0.023	-0.017	48.844	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	384	ILE	0	-0.030	-0.011	43.542	-0.088	-0.088	0.000	0.000	0.000	0.000
250	A	385	LEU	0	0.003	-0.017	43.494	-0.163	-0.163	0.000	0.000	0.000	0.000
251	A	386	ASP	-1	-0.821	-0.887	44.623	-6.268	-6.268	0.000	0.000	0.000	0.000
252	A	387	GLN	0	-0.042	-0.011	44.389	0.064	0.064	0.000	0.000	0.000	0.000
253	A	388	ALA	0	0.013	0.009	40.627	-0.184	-0.184	0.000	0.000	0.000	0.000
254	A	389	PRO	0	-0.018	-0.001	36.926	0.048	0.048	0.000	0.000	0.000	0.000
255	A	390	LYS	1	0.801	0.887	31.945	9.044	9.044	0.000	0.000	0.000	0.000
256	A	391	ALA	0	0.052	0.040	37.448	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	392	ARG	1	1.024	1.007	40.325	6.831	6.831	0.000	0.000	0.000	0.000
258	A	393	LYS	1	0.858	0.942	30.975	9.143	9.143	0.000	0.000	0.000	0.000
259	A	394	PHE	0	-0.013	-0.018	35.372	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	395	PHE	0	0.009	-0.008	40.157	0.100	0.100	0.000	0.000	0.000	0.000
261	A	396	GLU	-1	-0.952	-0.985	43.472	-6.456	-6.456	0.000	0.000	0.000	0.000
262	A	397	LYS	1	0.811	0.912	46.266	6.152	6.152	0.000	0.000	0.000	0.000
263	A	398	LEU	0	0.030	0.015	48.879	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	399	PRO	0	-0.004	-0.021	52.354	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	400	ASP	-1	-0.820	-0.873	54.543	-5.491	-5.491	0.000	0.000	0.000	0.000
266	A	401	GLY	0	-0.017	-0.012	53.001	0.033	0.033	0.000	0.000	0.000	0.000
267	A	402	THR	0	-0.068	-0.056	52.287	-0.135	-0.135	0.000	0.000	0.000	0.000
268	A	403	TRP	0	-0.025	-0.038	44.501	-0.153	-0.153	0.000	0.000	0.000	0.000
269	A	404	ASN	0	0.016	0.009	48.640	0.050	0.050	0.000	0.000	0.000	0.000
270	A	405	LEU	0	-0.016	-0.013	43.072	-0.132	-0.132	0.000	0.000	0.000	0.000
271	A	406	LYS	1	0.864	0.933	39.253	7.567	7.567	0.000	0.000	0.000	0.000
272	A	407	LYS	1	0.771	0.867	39.212	7.376	7.376	0.000	0.000	0.000	0.000
273	A	408	THR	0	0.087	0.032	45.304	0.035	0.035	0.000	0.000	0.000	0.000
274	A	409	LYS	1	0.899	0.935	44.693	6.702	6.702	0.000	0.000	0.000	0.000
275	A	410	ASP	-1	-0.817	-0.899	45.617	-6.708	-6.708	0.000	0.000	0.000	0.000
276	A	411	GLY	0	0.088	0.055	43.487	0.026	0.026	0.000	0.000	0.000	0.000
277	A	412	LYS	1	0.797	0.903	43.953	6.565	6.565	0.000	0.000	0.000	0.000
278	A	413	ARG	1	0.932	0.952	46.326	5.944	5.944	0.000	0.000	0.000	0.000
279	A	414	GLU	-1	-0.786	-0.854	40.675	-7.386	-7.386	0.000	0.000	0.000	0.000
280	A	415	TYR	0	-0.069	-0.040	39.700	-0.171	-0.171	0.000	0.000	0.000	0.000
281	A	416	LYS	1	0.951	0.984	45.270	6.707	6.707	0.000	0.000	0.000	0.000
282	A	417	PRO	0	0.010	0.004	48.065	-0.068	-0.068	0.000	0.000	0.000	0.000
283	A	418	PRO	0	0.028	0.018	48.612	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	419	GLY	0	0.024	0.034	48.897	0.137	0.137	0.000	0.000	0.000	0.000
285	A	420	THR	0	-0.048	-0.043	50.487	0.116	0.116	0.000	0.000	0.000	0.000
286	A	421	ARG	1	0.870	0.942	42.440	7.302	7.302	0.000	0.000	0.000	0.000
287	A	422	LYS	1	0.924	0.940	48.546	5.730	5.730	0.000	0.000	0.000	0.000
288	A	423	LEU	0	0.088	0.035	45.776	0.009	0.009	0.000	0.000	0.000	0.000
289	A	424	HIS	0	0.002	-0.005	48.992	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	425	ASN	0	0.009	-0.001	51.711	0.090	0.090	0.000	0.000	0.000	0.000
291	A	426	ILE	0	-0.050	-0.006	44.944	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	427	LEU	0	0.004	-0.014	46.320	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	428	GLY	0	0.022	0.027	49.100	0.025	0.025	0.000	0.000	0.000	0.000
294	A	429	VAL	0	-0.051	-0.030	52.286	0.078	0.078	0.000	0.000	0.000	0.000
295	A	430	GLU	-1	-0.844	-0.923	54.347	-5.282	-5.282	0.000	0.000	0.000	0.000
296	A	431	THR	0	-0.043	-0.015	54.033	0.066	0.066	0.000	0.000	0.000	0.000
297	A	432	GLY	0	0.049	0.021	55.197	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	433	GLY	0	0.039	0.025	51.443	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	434	PRO	0	-0.015	-0.014	46.568	0.041	0.041	0.000	0.000	0.000	0.000
300	A	435	GLY	0	-0.032	-0.019	48.667	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	436	GLY	0	0.015	0.012	49.997	0.032	0.032	0.000	0.000	0.000	0.000
302	A	437	ARG	1	0.834	0.911	44.898	6.936	6.936	0.000	0.000	0.000	0.000
303	A	438	ARG	1	0.825	0.911	45.523	6.629	6.629	0.000	0.000	0.000	0.000
304	A	439	ALA	0	0.012	0.005	52.532	0.079	0.079	0.000	0.000	0.000	0.000
305	A	440	GLY	0	0.022	0.023	56.252	0.051	0.051	0.000	0.000	0.000	0.000
306	A	441	GLU	-1	-0.871	-0.917	50.561	-6.306	-6.306	0.000	0.000	0.000	0.000
307	A	442	SER	0	0.013	-0.002	55.110	0.046	0.046	0.000	0.000	0.000	0.000
308	A	443	GLY	0	-0.009	-0.004	53.659	-0.122	-0.122	0.000	0.000	0.000	0.000
309	A	444	HIS	0	0.012	0.003	49.883	-0.270	-0.270	0.000	0.000	0.000	0.000
310	A	445	THR	0	0.018	-0.012	53.895	0.068	0.068	0.000	0.000	0.000	0.000
311	A	446	VAL	0	0.065	0.023	55.885	-0.087	-0.087	0.000	0.000	0.000	0.000
312	A	447	ALA	0	0.027	0.015	56.969	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	448	ASP	-1	-0.852	-0.903	53.291	-5.778	-5.778	0.000	0.000	0.000	0.000
314	A	449	TYR	0	0.014	-0.026	49.647	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	450	LEU	0	-0.031	-0.014	52.513	-0.093	-0.093	0.000	0.000	0.000	0.000
316	A	451	LYS	1	0.898	0.961	53.209	5.594	5.594	0.000	0.000	0.000	0.000
317	A	452	PHE	0	-0.004	-0.004	44.405	-0.083	-0.083	0.000	0.000	0.000	0.000
318	A	453	LYS	1	0.888	0.933	48.777	5.678	5.678	0.000	0.000	0.000	0.000
319	A	454	ASP	-1	-0.878	-0.918	49.756	-6.017	-6.017	0.000	0.000	0.000	0.000
320	A	455	LEU	0	0.015	0.012	46.323	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	456	ILE	0	-0.018	-0.013	43.402	-0.130	-0.130	0.000	0.000	0.000	0.000
322	A	457	LEU	0	-0.011	-0.020	45.548	-0.102	-0.102	0.000	0.000	0.000	0.000
323	A	458	ARG	1	0.822	0.909	47.694	6.248	6.248	0.000	0.000	0.000	0.000
324	A	459	MET	0	-0.031	-0.012	42.416	-0.098	-0.098	0.000	0.000	0.000	0.000
325	A	460	LEU	0	-0.055	-0.031	40.823	-0.171	-0.171	0.000	0.000	0.000	0.000
326	A	461	ASP	-1	-0.770	-0.855	43.905	-6.402	-6.402	0.000	0.000	0.000	0.000
327	A	462	TYR	0	0.018	-0.026	43.086	-0.264	-0.264	0.000	0.000	0.000	0.000
328	A	463	ASP	-1	-0.772	-0.855	44.311	-6.655	-6.655	0.000	0.000	0.000	0.000
329	A	464	PRO	0	0.000	-0.004	41.545	0.050	0.050	0.000	0.000	0.000	0.000
330	A	465	LYS	1	0.812	0.887	43.629	6.480	6.480	0.000	0.000	0.000	0.000
331	A	466	THR	0	-0.017	-0.025	46.767	0.109	0.109	0.000	0.000	0.000	0.000
332	A	467	ARG	1	0.691	0.823	39.658	7.560	7.560	0.000	0.000	0.000	0.000
333	A	468	ILE	0	-0.037	-0.007	45.396	0.000	0.000	0.000	0.000	0.000	0.000
334	A	469	GLN	0	0.067	0.026	44.149	-0.121	-0.121	0.000	0.000	0.000	0.000
335	A	470	PRO	0	0.010	-0.007	41.291	0.146	0.146	0.000	0.000	0.000	0.000
336	A	471	TYR	0	0.025	0.019	44.034	0.068	0.068	0.000	0.000	0.000	0.000
337	A	472	TYR	0	0.041	0.011	47.184	0.105	0.105	0.000	0.000	0.000	0.000
338	A	473	ALA	0	-0.027	-0.010	45.358	0.087	0.087	0.000	0.000	0.000	0.000
339	A	474	LEU	0	0.014	-0.006	44.720	0.069	0.069	0.000	0.000	0.000	0.000
340	A	475	GLN	0	-0.012	0.006	48.169	0.129	0.129	0.000	0.000	0.000	0.000
341	A	476	HIS	0	-0.021	-0.010	50.229	0.139	0.139	0.000	0.000	0.000	0.000
342	A	477	SER	0	0.011	-0.012	52.049	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	478	PHE	0	-0.008	-0.017	46.697	0.047	0.047	0.000	0.000	0.000	0.000
344	A	479	PHE	0	-0.070	-0.046	45.567	-0.092	-0.092	0.000	0.000	0.000	0.000
345	A	480	LYS	0	0.003	0.036	51.277	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:TYR)