FMO DATABASE

FMODB ID: KVVZ3

Calculation Name: 2PSQ-A-Xray547

Preferred Name: Fibroblast growth factor receptor 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PSQ

Chain ID: A

ChEMBL ID: CHEMBL4142

UniProt ID: P21802

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4221265.978246
FMO2-HF: Nuclear repulsion	4103206.076714
FMO2-HF: Total energy	-118059.901532
FMO2-MP2: Total energy	-118393.382709

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:468:LEU)

Summations of interaction energy for fragment #1(A:468:LEU)

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.
-166.378	-156.827	5.377	-5.254	-9.672	-0.038

Interaction energy analysis for fragmet #1(A:468:LEU)

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 : 0.922

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	470	GLU	-1	-0.825	-0.905	3.396	-47.271	-45.454	0.041	-0.843	-1.015	-0.003
61	A	528	LEU	0	0.002	0.012	4.161	-1.123	-0.951	-0.001	-0.013	-0.158	0.000
65	A	532	VAL	0	0.004	-0.005	2.359	-1.956	-1.263	1.177	-0.299	-1.571	-0.002
66	A	533	SER	0	-0.029	-0.025	4.850	0.926	0.951	-0.001	-0.002	-0.022	0.000
68	A	535	MET	0	-0.019	0.004	2.599	0.971	1.315	0.474	-0.126	-0.693	0.000
69	A	536	GLU	-1	-0.825	-0.916	5.165	-32.484	-32.427	-0.001	-0.001	-0.054	0.000
88	A	555	THR	0	-0.038	-0.078	2.112	-4.752	-4.349	2.404	-0.813	-1.995	-0.002
89	A	556	GLN	0	-0.031	-0.008	2.879	-32.895	-27.568	0.503	-2.957	-2.872	-0.031
90	A	557	ASP	-1	-0.916	-0.953	4.999	-31.018	-30.974	-0.001	-0.002	-0.041	0.000
93	A	560	LEU	0	0.004	0.009	2.680	-1.523	-0.871	0.783	-0.197	-1.237	0.000
94	A	561	TYR	0	-0.006	-0.013	5.360	3.866	3.883	-0.001	-0.001	-0.014	0.000
4	A	471	ASP	-1	-0.834	-0.922	5.928	-23.710	-23.710	0.000	0.000	0.000	0.000
5	A	472	PRO	0	0.023	-0.003	7.952	1.546	1.546	0.000	0.000	0.000	0.000
6	A	473	LYS	1	0.874	0.970	11.152	20.282	20.282	0.000	0.000	0.000	0.000
7	A	474	TRP	0	-0.042	-0.035	8.502	2.332	2.332	0.000	0.000	0.000	0.000
8	A	475	GLU	-1	-0.747	-0.818	6.098	-40.103	-40.103	0.000	0.000	0.000	0.000
9	A	476	PHE	0	-0.021	-0.023	8.831	2.806	2.806	0.000	0.000	0.000	0.000
10	A	477	PRO	0	0.011	0.014	10.718	-1.456	-1.456	0.000	0.000	0.000	0.000
11	A	478	ARG	1	0.890	0.920	6.956	36.079	36.079	0.000	0.000	0.000	0.000
12	A	479	ASP	-1	-0.905	-0.954	13.116	-17.755	-17.755	0.000	0.000	0.000	0.000
13	A	480	LYS	1	0.867	0.945	15.807	16.557	16.557	0.000	0.000	0.000	0.000
14	A	481	LEU	0	-0.002	0.004	12.426	0.575	0.575	0.000	0.000	0.000	0.000
15	A	482	THR	0	-0.009	0.002	16.216	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	483	LEU	0	-0.007	-0.009	14.118	0.413	0.413	0.000	0.000	0.000	0.000
17	A	484	GLY	0	0.039	0.018	18.250	0.615	0.615	0.000	0.000	0.000	0.000
18	A	485	LYS	1	0.907	0.962	20.685	11.081	11.081	0.000	0.000	0.000	0.000
19	A	486	PRO	0	0.058	0.014	20.291	-0.294	-0.294	0.000	0.000	0.000	0.000
20	A	487	LEU	0	-0.078	-0.040	19.621	0.750	0.750	0.000	0.000	0.000	0.000
21	A	488	GLY	0	0.008	0.006	20.479	-0.427	-0.427	0.000	0.000	0.000	0.000
22	A	489	GLU	-1	-0.911	-0.969	22.781	-10.681	-10.681	0.000	0.000	0.000	0.000
23	A	490	GLY	0	-0.008	0.011	19.057	0.050	0.050	0.000	0.000	0.000	0.000
24	A	491	CYS	0	-0.046	-0.025	19.418	-0.213	-0.213	0.000	0.000	0.000	0.000
25	A	492	PHE	0	0.006	-0.018	17.404	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	493	GLY	0	0.055	0.036	14.219	-0.948	-0.948	0.000	0.000	0.000	0.000
27	A	494	GLN	0	-0.018	0.000	13.676	0.859	0.859	0.000	0.000	0.000	0.000
28	A	495	VAL	0	0.009	-0.004	13.956	-0.964	-0.964	0.000	0.000	0.000	0.000
29	A	496	VAL	0	-0.021	-0.009	15.679	0.856	0.856	0.000	0.000	0.000	0.000
30	A	497	MET	0	0.004	0.006	17.520	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	498	ALA	0	-0.020	-0.010	16.846	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	499	GLU	-1	-0.809	-0.877	18.881	-12.115	-12.115	0.000	0.000	0.000	0.000
33	A	500	ALA	0	-0.005	-0.004	16.521	-0.656	-0.656	0.000	0.000	0.000	0.000
34	A	501	VAL	0	-0.032	-0.027	18.191	0.616	0.616	0.000	0.000	0.000	0.000
35	A	502	GLY	0	-0.021	-0.006	18.923	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	503	ILE	0	-0.017	-0.001	14.221	-0.479	-0.479	0.000	0.000	0.000	0.000
37	A	504	ASP	-1	-0.797	-0.900	17.946	-12.479	-12.479	0.000	0.000	0.000	0.000
38	A	505	LYS	1	0.894	0.930	15.416	17.040	17.040	0.000	0.000	0.000	0.000
39	A	506	ASP	-1	-0.889	-0.935	21.305	-11.387	-11.387	0.000	0.000	0.000	0.000
40	A	507	LYS	1	0.825	0.919	23.867	11.625	11.625	0.000	0.000	0.000	0.000
41	A	508	PRO	0	0.033	0.008	22.329	-0.227	-0.227	0.000	0.000	0.000	0.000
42	A	509	LYS	1	0.802	0.883	23.364	12.065	12.065	0.000	0.000	0.000	0.000
43	A	510	GLU	-1	-0.869	-0.913	24.829	-10.475	-10.475	0.000	0.000	0.000	0.000
44	A	511	ALA	0	-0.026	-0.009	22.407	-0.649	-0.649	0.000	0.000	0.000	0.000
45	A	512	VAL	0	-0.004	0.001	20.531	0.480	0.480	0.000	0.000	0.000	0.000
46	A	513	THR	0	-0.011	-0.022	20.383	-0.489	-0.489	0.000	0.000	0.000	0.000
47	A	514	VAL	0	-0.054	-0.032	16.049	0.067	0.067	0.000	0.000	0.000	0.000
48	A	515	ALA	0	-0.030	-0.013	17.129	0.371	0.371	0.000	0.000	0.000	0.000
49	A	516	VAL	0	-0.006	-0.009	11.633	-0.847	-0.847	0.000	0.000	0.000	0.000
50	A	517	LYS	1	0.808	0.883	10.888	17.924	17.924	0.000	0.000	0.000	0.000
51	A	518	MET	0	-0.008	-0.004	9.354	-1.842	-1.842	0.000	0.000	0.000	0.000
52	A	519	LEU	0	0.005	0.003	7.697	1.132	1.132	0.000	0.000	0.000	0.000
53	A	520	LYS	1	0.832	0.918	11.057	15.100	15.100	0.000	0.000	0.000	0.000
54	A	521	ASP	-1	-0.926	-0.969	13.899	-16.910	-16.910	0.000	0.000	0.000	0.000
55	A	522	ASP	-1	-0.879	-0.926	16.300	-15.138	-15.138	0.000	0.000	0.000	0.000
56	A	523	ALA	0	-0.047	-0.007	12.298	0.274	0.274	0.000	0.000	0.000	0.000
57	A	524	THR	0	-0.046	-0.054	13.246	-0.521	-0.521	0.000	0.000	0.000	0.000
58	A	525	GLU	-1	-0.924	-0.973	9.124	-24.400	-24.400	0.000	0.000	0.000	0.000
59	A	526	LYS	1	0.797	0.885	9.109	17.413	17.413	0.000	0.000	0.000	0.000
60	A	527	ASP	-1	-0.747	-0.844	10.507	-19.127	-19.127	0.000	0.000	0.000	0.000
62	A	529	SER	0	-0.065	-0.046	6.117	-1.674	-1.674	0.000	0.000	0.000	0.000
63	A	530	ASP	-1	-0.793	-0.879	7.183	-19.546	-19.546	0.000	0.000	0.000	0.000
64	A	531	LEU	0	0.012	0.009	6.534	0.499	0.499	0.000	0.000	0.000	0.000
67	A	534	GLU	-1	-0.830	-0.911	8.269	-17.052	-17.052	0.000	0.000	0.000	0.000
70	A	537	MET	0	-0.023	-0.006	8.248	1.985	1.985	0.000	0.000	0.000	0.000
71	A	538	MET	0	-0.040	-0.025	10.870	1.002	1.002	0.000	0.000	0.000	0.000
72	A	539	LYS	1	0.752	0.873	5.766	33.508	33.508	0.000	0.000	0.000	0.000
73	A	540	MET	0	-0.082	-0.037	11.697	1.115	1.115	0.000	0.000	0.000	0.000
74	A	541	ILE	0	-0.050	-0.013	14.452	1.148	1.148	0.000	0.000	0.000	0.000
75	A	542	GLY	0	0.015	0.009	16.715	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	543	LYS	0	-0.044	-0.027	16.994	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	544	HIS	0	0.036	0.020	20.719	0.441	0.441	0.000	0.000	0.000	0.000
78	A	545	LYS	1	0.940	0.973	22.929	9.139	9.139	0.000	0.000	0.000	0.000
79	A	546	ASN	0	-0.041	-0.044	25.284	0.179	0.179	0.000	0.000	0.000	0.000
80	A	547	ILE	0	-0.007	0.009	18.942	0.118	0.118	0.000	0.000	0.000	0.000
81	A	548	ILE	0	-0.014	0.005	16.561	0.188	0.188	0.000	0.000	0.000	0.000
82	A	549	ASN	0	0.010	-0.010	16.395	0.055	0.055	0.000	0.000	0.000	0.000
83	A	550	LEU	0	0.006	0.005	9.527	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	551	LEU	0	-0.036	-0.033	13.215	0.813	0.813	0.000	0.000	0.000	0.000
85	A	552	GLY	0	-0.006	-0.007	10.781	0.376	0.376	0.000	0.000	0.000	0.000
86	A	553	ALA	0	-0.017	-0.003	5.614	0.257	0.257	0.000	0.000	0.000	0.000
87	A	554	CYS	0	-0.061	-0.013	6.745	1.715	1.715	0.000	0.000	0.000	0.000
91	A	558	GLY	0	-0.003	-0.004	7.007	5.148	5.148	0.000	0.000	0.000	0.000
92	A	559	PRO	0	-0.023	-0.003	6.660	-4.907	-4.907	0.000	0.000	0.000	0.000
95	A	562	VAL	0	0.041	0.013	6.401	-1.912	-1.912	0.000	0.000	0.000	0.000
96	A	563	ILE	0	-0.020	0.001	8.761	1.829	1.829	0.000	0.000	0.000	0.000
97	A	564	VAL	0	0.041	0.008	11.952	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	565	GLU	-1	-0.771	-0.877	14.809	-12.732	-12.732	0.000	0.000	0.000	0.000
99	A	566	TYR	0	0.011	0.014	18.601	0.108	0.108	0.000	0.000	0.000	0.000
100	A	567	ALA	0	-0.012	-0.019	20.949	0.366	0.366	0.000	0.000	0.000	0.000
101	A	568	SER	0	-0.024	-0.041	23.943	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	569	LYS	1	0.768	0.894	26.752	8.962	8.962	0.000	0.000	0.000	0.000
103	A	570	GLY	0	0.035	0.026	25.444	0.226	0.226	0.000	0.000	0.000	0.000
104	A	571	ASN	0	-0.002	-0.015	24.784	0.130	0.130	0.000	0.000	0.000	0.000
105	A	572	LEU	0	0.054	0.009	26.215	0.353	0.353	0.000	0.000	0.000	0.000
106	A	573	ARG	1	0.854	0.914	28.546	9.398	9.398	0.000	0.000	0.000	0.000
107	A	574	GLU	-1	-0.788	-0.908	28.928	-9.194	-9.194	0.000	0.000	0.000	0.000
108	A	575	TYR	0	-0.048	-0.029	30.399	0.361	0.361	0.000	0.000	0.000	0.000
109	A	576	LEU	0	-0.020	-0.013	32.132	0.284	0.284	0.000	0.000	0.000	0.000
110	A	577	ARG	1	0.799	0.896	32.402	8.845	8.845	0.000	0.000	0.000	0.000
111	A	578	ALA	0	-0.002	-0.001	34.985	0.216	0.216	0.000	0.000	0.000	0.000
112	A	579	ARG	1	0.837	0.945	33.727	8.315	8.315	0.000	0.000	0.000	0.000
113	A	580	ARG	1	0.825	0.905	38.187	7.615	7.615	0.000	0.000	0.000	0.000
114	A	581	PRO	0	-0.028	-0.013	41.087	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	582	PRO	-1	-0.933	-0.947	44.381	-6.420	-6.420	0.000	0.000	0.000	0.000
116	A	594	PRO	1	0.825	0.886	36.700	7.742	7.742	0.000	0.000	0.000	0.000
117	A	595	GLU	-1	-0.821	-0.909	37.291	-7.221	-7.221	0.000	0.000	0.000	0.000
118	A	596	GLU	-1	-0.993	-0.981	39.960	-7.045	-7.045	0.000	0.000	0.000	0.000
119	A	597	GLN	0	0.015	0.004	39.813	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	598	MET	0	-0.035	-0.004	35.775	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	599	THR	0	0.001	-0.032	40.307	0.187	0.187	0.000	0.000	0.000	0.000
122	A	600	PHE	0	0.013	-0.011	41.111	-0.159	-0.159	0.000	0.000	0.000	0.000
123	A	601	LYS	1	0.994	0.999	40.817	6.791	6.791	0.000	0.000	0.000	0.000
124	A	602	ASP	-1	-0.823	-0.875	37.724	-7.474	-7.474	0.000	0.000	0.000	0.000
125	A	603	LEU	0	-0.027	-0.005	36.514	-0.255	-0.255	0.000	0.000	0.000	0.000
126	A	604	VAL	0	0.050	0.036	36.348	-0.227	-0.227	0.000	0.000	0.000	0.000
127	A	605	SER	0	0.008	0.011	35.924	-0.252	-0.252	0.000	0.000	0.000	0.000
128	A	606	CYS	0	-0.079	-0.037	31.403	-0.284	-0.284	0.000	0.000	0.000	0.000
129	A	607	THR	0	0.033	-0.011	31.724	-0.282	-0.282	0.000	0.000	0.000	0.000
130	A	608	TYR	0	-0.020	-0.027	32.425	-0.343	-0.343	0.000	0.000	0.000	0.000
131	A	609	GLN	0	-0.009	-0.012	29.643	-0.444	-0.444	0.000	0.000	0.000	0.000
132	A	610	LEU	0	0.014	0.011	26.495	-0.341	-0.341	0.000	0.000	0.000	0.000
133	A	611	ALA	0	0.017	0.021	27.931	-0.259	-0.259	0.000	0.000	0.000	0.000
134	A	612	ARG	1	0.932	0.969	29.418	8.626	8.626	0.000	0.000	0.000	0.000
135	A	613	GLY	0	0.005	0.006	25.528	-0.191	-0.191	0.000	0.000	0.000	0.000
136	A	614	MET	0	-0.013	-0.005	23.858	-0.520	-0.520	0.000	0.000	0.000	0.000
137	A	615	GLU	-1	-0.902	-0.962	26.038	-9.131	-9.131	0.000	0.000	0.000	0.000
138	A	616	TYR	0	-0.033	-0.006	21.064	0.104	0.104	0.000	0.000	0.000	0.000
139	A	617	LEU	0	0.044	0.022	18.967	-0.252	-0.252	0.000	0.000	0.000	0.000
140	A	618	ALA	0	0.032	0.012	22.265	-0.320	-0.320	0.000	0.000	0.000	0.000
141	A	619	SER	0	-0.098	-0.060	24.843	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	620	GLN	0	-0.033	-0.012	19.730	-0.528	-0.528	0.000	0.000	0.000	0.000
143	A	621	LYS	1	0.940	0.971	20.135	11.960	11.960	0.000	0.000	0.000	0.000
144	A	622	CYS	0	-0.054	-0.012	17.891	-0.252	-0.252	0.000	0.000	0.000	0.000
145	A	623	ILE	0	-0.010	0.008	20.065	0.572	0.572	0.000	0.000	0.000	0.000
146	A	624	HIS	0	0.005	-0.024	19.206	-0.240	-0.240	0.000	0.000	0.000	0.000
147	A	625	ARG	1	0.794	0.865	18.122	12.853	12.853	0.000	0.000	0.000	0.000
148	A	626	ASP	-1	-0.808	-0.892	20.339	-11.936	-11.936	0.000	0.000	0.000	0.000
149	A	627	LEU	0	0.038	0.027	22.267	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	628	ALA	0	0.020	-0.011	24.526	0.405	0.405	0.000	0.000	0.000	0.000
151	A	629	ALA	0	-0.002	-0.012	25.596	-0.269	-0.269	0.000	0.000	0.000	0.000
152	A	630	ARG	1	0.814	0.897	23.341	11.010	11.010	0.000	0.000	0.000	0.000
153	A	631	ASN	0	-0.043	-0.016	20.928	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	632	VAL	0	-0.005	0.002	22.254	-0.177	-0.177	0.000	0.000	0.000	0.000
155	A	633	LEU	0	0.008	0.009	20.004	0.233	0.233	0.000	0.000	0.000	0.000
156	A	634	VAL	0	0.005	0.005	24.187	0.135	0.135	0.000	0.000	0.000	0.000
157	A	635	THR	0	-0.010	-0.008	25.078	0.004	0.004	0.000	0.000	0.000	0.000
158	A	636	GLU	-1	-0.768	-0.860	27.495	-8.887	-8.887	0.000	0.000	0.000	0.000
159	A	637	ASN	0	-0.032	-0.017	30.328	0.467	0.467	0.000	0.000	0.000	0.000
160	A	638	ASN	0	0.008	0.007	31.281	0.122	0.122	0.000	0.000	0.000	0.000
161	A	639	VAL	0	-0.023	0.007	27.691	0.101	0.101	0.000	0.000	0.000	0.000
162	A	640	MET	0	0.025	0.019	27.637	-0.361	-0.361	0.000	0.000	0.000	0.000
163	A	641	LYS	1	0.803	0.893	21.547	12.290	12.290	0.000	0.000	0.000	0.000
164	A	642	ILE	0	0.001	0.008	20.724	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	643	ALA	0	0.018	0.003	18.591	-0.438	-0.438	0.000	0.000	0.000	0.000
166	A	644	ASP	-1	-0.866	-0.916	15.867	-14.453	-14.453	0.000	0.000	0.000	0.000
167	A	645	PHE	0	0.049	0.016	13.758	0.535	0.535	0.000	0.000	0.000	0.000
168	A	646	GLY	0	0.033	0.033	12.457	-0.405	-0.405	0.000	0.000	0.000	0.000
169	A	647	LEU	0	-0.033	-0.019	13.483	-0.204	-0.204	0.000	0.000	0.000	0.000
170	A	648	ALA	0	0.019	0.041	15.723	0.513	0.513	0.000	0.000	0.000	0.000
171	A	649	ARG	1	0.833	0.900	14.023	15.875	15.875	0.000	0.000	0.000	0.000
172	A	650	ASP	-1	-0.747	-0.863	16.591	-13.306	-13.306	0.000	0.000	0.000	0.000
173	A	651	ILE	0	-0.003	-0.010	18.382	0.050	0.050	0.000	0.000	0.000	0.000
174	A	652	ASN	0	-0.093	-0.063	20.104	0.778	0.778	0.000	0.000	0.000	0.000
175	A	653	ASN	0	-0.062	-0.019	13.563	0.027	0.027	0.000	0.000	0.000	0.000
176	A	654	ILE	0	0.004	-0.009	17.752	-0.291	-0.291	0.000	0.000	0.000	0.000
177	A	655	ASP	-1	-0.896	-0.929	19.469	-13.077	-13.077	0.000	0.000	0.000	0.000
178	A	656	TYR	0	-0.003	-0.008	21.780	0.354	0.354	0.000	0.000	0.000	0.000
179	A	657	TYR	0	-0.021	-0.011	25.339	0.095	0.095	0.000	0.000	0.000	0.000
180	A	658	LYS	1	0.955	1.002	22.722	11.813	11.813	0.000	0.000	0.000	0.000
181	A	659	LYS	1	0.880	0.906	25.692	9.724	9.724	0.000	0.000	0.000	0.000
182	A	660	THR	0	0.001	-0.007	21.506	0.282	0.282	0.000	0.000	0.000	0.000
183	A	661	THR	0	-0.012	-0.018	21.939	-0.553	-0.553	0.000	0.000	0.000	0.000
184	A	662	ASN	0	-0.023	-0.024	21.910	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	663	GLY	0	0.015	0.018	23.243	0.164	0.164	0.000	0.000	0.000	0.000
186	A	664	ARG	1	0.888	0.937	18.568	13.589	13.589	0.000	0.000	0.000	0.000
187	A	665	LEU	0	0.021	0.027	20.823	-0.280	-0.280	0.000	0.000	0.000	0.000
188	A	666	PRO	0	0.005	-0.001	22.577	0.461	0.461	0.000	0.000	0.000	0.000
189	A	667	VAL	0	0.055	0.013	25.799	0.234	0.234	0.000	0.000	0.000	0.000
190	A	668	LYS	1	0.798	0.909	29.080	8.381	8.381	0.000	0.000	0.000	0.000
191	A	669	TRP	0	-0.017	-0.028	27.158	0.190	0.190	0.000	0.000	0.000	0.000
192	A	670	MET	0	-0.032	0.021	26.575	-0.136	-0.136	0.000	0.000	0.000	0.000
193	A	671	ALA	0	0.026	0.031	28.899	0.301	0.301	0.000	0.000	0.000	0.000
194	A	672	PRO	0	0.009	-0.009	30.663	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	673	GLU	-1	-0.688	-0.798	30.170	-9.055	-9.055	0.000	0.000	0.000	0.000
196	A	674	ALA	0	-0.032	-0.005	26.681	-0.190	-0.190	0.000	0.000	0.000	0.000
197	A	675	LEU	0	-0.012	-0.010	27.485	-0.343	-0.343	0.000	0.000	0.000	0.000
198	A	676	PHE	0	-0.048	-0.042	29.805	0.071	0.071	0.000	0.000	0.000	0.000
199	A	677	ASP	-1	-0.847	-0.924	31.483	-8.371	-8.371	0.000	0.000	0.000	0.000
200	A	678	ARG	0	-0.047	0.014	26.404	0.035	0.035	0.000	0.000	0.000	0.000
201	A	679	VAL	0	0.049	0.028	26.215	-0.367	-0.367	0.000	0.000	0.000	0.000
202	A	680	TYR	0	-0.006	-0.052	23.486	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	681	THR	0	0.010	0.007	25.354	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	682	HIS	0	0.105	0.040	23.678	0.036	0.036	0.000	0.000	0.000	0.000
205	A	683	GLN	0	-0.020	-0.020	27.363	-0.094	-0.094	0.000	0.000	0.000	0.000
206	A	684	SER	0	-0.060	-0.041	27.133	0.200	0.200	0.000	0.000	0.000	0.000
207	A	685	ASP	-1	-0.705	-0.828	23.978	-11.343	-11.343	0.000	0.000	0.000	0.000
208	A	686	VAL	0	-0.030	-0.007	27.269	0.073	0.073	0.000	0.000	0.000	0.000
209	A	687	TRP	0	0.026	0.029	30.762	0.309	0.309	0.000	0.000	0.000	0.000
210	A	688	SER	0	-0.038	-0.035	27.242	0.111	0.111	0.000	0.000	0.000	0.000
211	A	689	PHE	0	0.017	-0.004	28.953	0.029	0.029	0.000	0.000	0.000	0.000
212	A	690	GLY	0	0.058	0.025	30.242	0.166	0.166	0.000	0.000	0.000	0.000
213	A	691	VAL	0	-0.094	-0.033	30.941	0.211	0.211	0.000	0.000	0.000	0.000
214	A	692	LEU	0	0.014	0.016	27.476	0.119	0.119	0.000	0.000	0.000	0.000
215	A	693	MET	0	0.013	0.009	31.030	0.172	0.172	0.000	0.000	0.000	0.000
216	A	694	TRP	0	0.050	0.011	34.380	0.127	0.127	0.000	0.000	0.000	0.000
217	A	695	GLU	-1	-0.801	-0.873	29.761	-9.359	-9.359	0.000	0.000	0.000	0.000
218	A	696	ILE	0	0.007	0.004	31.377	0.080	0.080	0.000	0.000	0.000	0.000
219	A	697	PHE	0	0.009	-0.008	34.759	0.179	0.179	0.000	0.000	0.000	0.000
220	A	698	THR	0	-0.060	-0.035	37.041	0.168	0.168	0.000	0.000	0.000	0.000
221	A	699	LEU	0	0.003	0.005	36.640	0.033	0.033	0.000	0.000	0.000	0.000
222	A	700	GLY	0	0.080	0.042	33.495	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	701	GLY	0	0.027	0.024	34.385	0.005	0.005	0.000	0.000	0.000	0.000
224	A	702	SER	0	-0.061	-0.037	34.218	-0.326	-0.326	0.000	0.000	0.000	0.000
225	A	703	PRO	0	0.045	0.027	32.081	0.241	0.241	0.000	0.000	0.000	0.000
226	A	704	TYR	0	0.010	-0.032	34.246	0.034	0.034	0.000	0.000	0.000	0.000
227	A	705	PRO	0	0.020	0.019	37.857	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	706	GLY	0	-0.003	-0.003	39.548	0.134	0.134	0.000	0.000	0.000	0.000
229	A	707	ILE	0	-0.001	0.011	38.454	0.031	0.031	0.000	0.000	0.000	0.000
230	A	708	PRO	0	0.028	0.030	37.064	-0.255	-0.255	0.000	0.000	0.000	0.000
231	A	709	VAL	0	-0.002	-0.024	31.753	0.009	0.009	0.000	0.000	0.000	0.000
232	A	710	GLU	-1	-0.905	-0.959	34.673	-8.264	-8.264	0.000	0.000	0.000	0.000
233	A	711	GLU	-1	-0.925	-0.960	36.153	-6.957	-6.957	0.000	0.000	0.000	0.000
234	A	712	LEU	0	0.007	0.011	34.008	0.142	0.142	0.000	0.000	0.000	0.000
235	A	713	PHE	0	0.034	-0.013	30.615	0.117	0.117	0.000	0.000	0.000	0.000
236	A	714	LYS	1	0.894	0.972	36.647	6.677	6.677	0.000	0.000	0.000	0.000
237	A	715	LEU	0	0.060	0.029	40.296	0.087	0.087	0.000	0.000	0.000	0.000
238	A	716	LEU	0	-0.039	-0.017	35.201	0.104	0.104	0.000	0.000	0.000	0.000
239	A	717	LYS	1	0.882	0.953	37.790	7.614	7.614	0.000	0.000	0.000	0.000
240	A	718	GLU	-1	-0.915	-0.964	40.936	-6.529	-6.529	0.000	0.000	0.000	0.000
241	A	719	GLY	0	-0.007	0.009	42.721	0.144	0.144	0.000	0.000	0.000	0.000
242	A	720	HIS	0	0.005	0.012	40.727	0.098	0.098	0.000	0.000	0.000	0.000
243	A	721	ARG	1	0.770	0.861	38.953	7.170	7.170	0.000	0.000	0.000	0.000
244	A	722	MET	0	0.004	0.053	35.445	0.100	0.100	0.000	0.000	0.000	0.000
245	A	723	ASP	-1	-0.836	-0.893	40.896	-6.469	-6.469	0.000	0.000	0.000	0.000
246	A	724	LYS	1	0.832	0.911	42.490	6.158	6.158	0.000	0.000	0.000	0.000
247	A	725	PRO	0	0.016	0.014	40.235	0.107	0.107	0.000	0.000	0.000	0.000
248	A	726	ALA	0	0.032	0.016	43.238	0.089	0.089	0.000	0.000	0.000	0.000
249	A	727	ASN	0	-0.018	-0.019	41.397	0.164	0.164	0.000	0.000	0.000	0.000
250	A	728	CYS	0	-0.017	0.003	42.106	-0.142	-0.142	0.000	0.000	0.000	0.000
251	A	729	THR	0	0.058	0.031	43.807	0.122	0.122	0.000	0.000	0.000	0.000
252	A	730	ASN	0	0.036	-0.007	44.777	-0.156	-0.156	0.000	0.000	0.000	0.000
253	A	731	GLU	-1	-0.879	-0.935	44.084	-6.534	-6.534	0.000	0.000	0.000	0.000
254	A	732	LEU	0	0.035	0.015	39.455	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	733	TYR	0	-0.028	-0.038	40.482	-0.088	-0.088	0.000	0.000	0.000	0.000
256	A	734	MET	0	-0.041	-0.018	41.986	-0.042	-0.042	0.000	0.000	0.000	0.000
257	A	735	MET	0	0.102	0.064	36.745	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	736	MET	0	-0.050	-0.023	37.289	-0.172	-0.172	0.000	0.000	0.000	0.000
259	A	737	ARG	1	0.891	0.937	37.965	6.613	6.613	0.000	0.000	0.000	0.000
260	A	738	ASP	-1	-0.883	-0.940	39.585	-7.016	-7.016	0.000	0.000	0.000	0.000
261	A	739	CYS	0	-0.074	-0.044	34.410	-0.176	-0.176	0.000	0.000	0.000	0.000
262	A	740	TRP	0	-0.031	-0.019	34.147	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	741	HIS	0	0.120	0.062	37.067	0.038	0.038	0.000	0.000	0.000	0.000
264	A	742	ALA	0	-0.005	0.002	37.381	-0.214	-0.214	0.000	0.000	0.000	0.000
265	A	743	VAL	0	0.001	0.000	37.202	-0.191	-0.191	0.000	0.000	0.000	0.000
266	A	744	PRO	0	0.050	0.017	32.900	0.041	0.041	0.000	0.000	0.000	0.000
267	A	745	SER	0	-0.016	-0.022	35.057	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	746	GLN	0	-0.027	-0.018	36.866	0.178	0.178	0.000	0.000	0.000	0.000
269	A	747	ARG	1	0.708	0.844	32.239	8.584	8.584	0.000	0.000	0.000	0.000
270	A	748	PRO	0	0.022	0.025	35.934	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	749	THR	0	0.013	-0.014	32.967	-0.265	-0.265	0.000	0.000	0.000	0.000
272	A	750	PHE	0	0.049	-0.002	27.430	0.134	0.134	0.000	0.000	0.000	0.000
273	A	751	LYS	1	0.957	1.003	31.717	8.095	8.095	0.000	0.000	0.000	0.000
274	A	752	GLN	0	0.039	0.042	33.729	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	753	LEU	0	0.028	0.015	32.752	0.124	0.124	0.000	0.000	0.000	0.000
276	A	754	VAL	0	-0.028	-0.009	31.910	0.108	0.108	0.000	0.000	0.000	0.000
277	A	755	GLU	-1	-0.919	-0.974	35.058	-7.489	-7.489	0.000	0.000	0.000	0.000
278	A	756	ASP	-1	-0.846	-0.905	38.481	-6.915	-6.915	0.000	0.000	0.000	0.000
279	A	757	LEU	0	-0.030	-0.026	34.837	0.117	0.117	0.000	0.000	0.000	0.000
280	A	758	ASP	-1	-0.893	-0.935	37.999	-7.465	-7.465	0.000	0.000	0.000	0.000
281	A	759	ARG	1	0.840	0.921	39.336	6.955	6.955	0.000	0.000	0.000	0.000
282	A	760	ILE	0	0.022	0.009	41.225	0.109	0.109	0.000	0.000	0.000	0.000
283	A	761	LEU	0	-0.035	-0.014	37.549	0.089	0.089	0.000	0.000	0.000	0.000
284	A	762	THR	0	0.000	-0.017	41.514	0.080	0.080	0.000	0.000	0.000	0.000
285	A	763	LEU	0	-0.048	-0.021	43.961	0.142	0.142	0.000	0.000	0.000	0.000
286	A	764	THR	0	-0.085	-0.046	43.749	0.133	0.133	0.000	0.000	0.000	0.000
287	A	765	THR	-1	-0.969	-0.973	42.639	-6.582	-6.582	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:468:LEU)