FMO DATABASE

FMODB ID: QK39Y

Calculation Name: 2HEH-A-Xray547

Preferred Name: Kinesin-like protein KIF2C

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-diphosphate | magnesium ion | unknown atom or ion

Ligand 3-letter code: ADP | MG | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HEH

Chain ID: A

ChEMBL ID: CHEMBL5967

UniProt ID: Q99661

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5270593.415151
FMO2-HF: Nuclear repulsion	5136250.643737
FMO2-HF: Total energy	-134342.771414
FMO2-MP2: Total energy	-134726.143454

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:229:ASN)

Summations of interaction energy for fragment #1(A:229: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.
93.974	98.287	5.027	-2.909	-6.427	-0.014

Interaction energy analysis for fragmet #1(A:229:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.929

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	231	GLU	-1	-0.726	-0.845	3.874	-28.440	-26.337	-0.013	-0.887	-1.203	-0.003
4	A	232	PHE	0	0.008	0.008	2.413	0.036	1.502	0.708	-0.546	-1.628	-0.003
5	A	233	ALA	0	0.008	0.005	4.101	5.369	5.541	-0.001	-0.048	-0.122	0.000
49	A	277	GLU	-1	-0.796	-0.863	4.634	-49.845	-49.669	-0.001	-0.007	-0.168	0.000
50	A	278	ILE	0	-0.059	-0.031	2.315	0.076	-0.694	3.074	-0.755	-1.548	-0.007
315	A	569	ILE	0	-0.004	-0.011	2.419	-2.225	-1.059	1.260	-0.666	-1.758	-0.001
6	A	234	ARG	1	0.723	0.830	5.766	31.643	31.643	0.000	0.000	0.000	0.000
7	A	235	MET	0	0.043	0.026	8.053	2.398	2.398	0.000	0.000	0.000	0.000
8	A	236	ILE	0	-0.008	0.003	6.063	2.467	2.467	0.000	0.000	0.000	0.000
9	A	237	LYS	1	0.886	0.940	9.242	30.131	30.131	0.000	0.000	0.000	0.000
10	A	238	GLU	-1	-0.812	-0.884	11.713	-20.461	-20.461	0.000	0.000	0.000	0.000
11	A	239	PHE	0	0.023	0.006	12.709	1.545	1.545	0.000	0.000	0.000	0.000
12	A	240	ARG	1	0.765	0.840	10.503	25.324	25.324	0.000	0.000	0.000	0.000
13	A	241	ALA	0	-0.034	-0.008	15.344	0.946	0.946	0.000	0.000	0.000	0.000
14	A	242	THR	0	-0.016	0.000	17.475	1.093	1.093	0.000	0.000	0.000	0.000
15	A	243	LEU	0	-0.052	-0.017	17.033	0.720	0.720	0.000	0.000	0.000	0.000
16	A	244	GLU	-1	-0.820	-0.883	19.814	-11.409	-11.409	0.000	0.000	0.000	0.000
17	A	245	CYS	0	-0.094	-0.039	20.248	0.031	0.031	0.000	0.000	0.000	0.000
18	A	246	HIS	1	0.806	0.867	22.996	11.608	11.608	0.000	0.000	0.000	0.000
19	A	247	PRO	0	0.036	0.016	22.850	0.277	0.277	0.000	0.000	0.000	0.000
20	A	248	LEU	0	-0.009	0.012	25.458	0.397	0.397	0.000	0.000	0.000	0.000
21	A	249	THR	0	0.004	0.016	28.045	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	250	MET	0	-0.047	-0.042	30.848	0.245	0.245	0.000	0.000	0.000	0.000
23	A	251	THR	0	-0.063	-0.034	33.707	0.309	0.309	0.000	0.000	0.000	0.000
24	A	252	ASP	-1	-0.768	-0.863	31.721	-9.602	-9.602	0.000	0.000	0.000	0.000
25	A	253	PRO	0	0.002	-0.002	34.987	0.107	0.107	0.000	0.000	0.000	0.000
26	A	254	ILE	0	-0.026	-0.019	35.836	-0.245	-0.245	0.000	0.000	0.000	0.000
27	A	255	GLU	-1	-0.831	-0.887	34.295	-9.017	-9.017	0.000	0.000	0.000	0.000
28	A	256	GLU	-1	-0.836	-0.914	37.265	-7.786	-7.786	0.000	0.000	0.000	0.000
29	A	257	HIS	0	-0.015	-0.011	34.400	0.219	0.219	0.000	0.000	0.000	0.000
30	A	258	ARG	1	0.817	0.903	37.823	7.307	7.307	0.000	0.000	0.000	0.000
31	A	259	ILE	0	0.031	0.013	33.293	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	260	CYS	0	-0.009	0.007	32.572	-0.163	-0.163	0.000	0.000	0.000	0.000
33	A	261	VAL	0	0.009	0.007	26.877	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	262	CYS	0	-0.017	0.004	26.763	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	263	VAL	0	-0.005	0.011	20.129	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	264	ARG	1	0.803	0.874	21.429	12.624	12.624	0.000	0.000	0.000	0.000
37	A	265	LYS	1	0.810	0.894	13.942	19.535	19.535	0.000	0.000	0.000	0.000
38	A	266	ARG	1	0.748	0.849	12.889	20.215	20.215	0.000	0.000	0.000	0.000
39	A	267	PRO	0	0.069	0.020	15.766	-1.096	-1.096	0.000	0.000	0.000	0.000
40	A	268	LEU	0	-0.004	0.005	9.141	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	269	ASN	0	0.031	0.008	13.171	0.916	0.916	0.000	0.000	0.000	0.000
42	A	270	LYS	1	1.027	0.983	13.421	14.691	14.691	0.000	0.000	0.000	0.000
43	A	271	GLN	0	0.008	0.010	13.328	-1.157	-1.157	0.000	0.000	0.000	0.000
44	A	272	GLU	-1	-0.770	-0.837	9.666	-24.421	-24.421	0.000	0.000	0.000	0.000
45	A	273	LEU	0	0.050	0.029	8.949	-3.351	-3.351	0.000	0.000	0.000	0.000
46	A	274	ALA	0	-0.028	-0.005	10.887	-1.357	-1.357	0.000	0.000	0.000	0.000
47	A	275	LYS	1	0.957	0.963	8.257	26.338	26.338	0.000	0.000	0.000	0.000
48	A	276	LYS	1	0.808	0.911	5.620	27.301	27.301	0.000	0.000	0.000	0.000
51	A	279	ASP	-1	-0.769	-0.861	5.823	-22.176	-22.176	0.000	0.000	0.000	0.000
52	A	280	VAL	0	0.015	-0.004	6.882	-0.650	-0.650	0.000	0.000	0.000	0.000
53	A	281	ILE	0	0.019	0.020	9.607	1.537	1.537	0.000	0.000	0.000	0.000
54	A	282	SER	0	0.002	-0.016	13.385	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	283	ILE	0	0.001	0.006	16.054	0.220	0.220	0.000	0.000	0.000	0.000
56	A	284	PRO	0	0.028	0.015	19.070	0.348	0.348	0.000	0.000	0.000	0.000
57	A	285	SER	0	0.024	0.009	21.683	0.508	0.508	0.000	0.000	0.000	0.000
58	A	286	LYS	1	0.886	0.922	24.662	9.470	9.470	0.000	0.000	0.000	0.000
59	A	287	CYS	0	0.008	0.004	26.783	0.087	0.087	0.000	0.000	0.000	0.000
60	A	288	LEU	0	-0.019	0.006	21.857	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	289	LEU	0	0.005	-0.006	16.691	-0.363	-0.363	0.000	0.000	0.000	0.000
62	A	290	LEU	0	-0.011	-0.007	15.955	0.252	0.252	0.000	0.000	0.000	0.000
63	A	291	VAL	0	0.017	-0.003	12.161	-0.794	-0.794	0.000	0.000	0.000	0.000
64	A	292	HIS	0	-0.035	-0.002	9.564	0.705	0.705	0.000	0.000	0.000	0.000
65	A	293	GLU	-1	-0.784	-0.884	8.608	-24.163	-24.163	0.000	0.000	0.000	0.000
66	A	294	PRO	0	-0.041	-0.016	5.294	0.344	0.344	0.000	0.000	0.000	0.000
67	A	295	LYS	1	0.863	0.935	7.374	21.889	21.889	0.000	0.000	0.000	0.000
68	A	296	LEU	0	-0.015	-0.028	7.810	-2.373	-2.373	0.000	0.000	0.000	0.000
69	A	297	LYS	1	0.962	0.996	11.043	18.267	18.267	0.000	0.000	0.000	0.000
70	A	298	VAL	0	0.038	0.001	14.029	-0.754	-0.754	0.000	0.000	0.000	0.000
71	A	299	ASP	-1	-0.824	-0.883	15.333	-17.683	-17.683	0.000	0.000	0.000	0.000
72	A	300	LEU	0	-0.028	-0.018	11.182	-0.743	-0.743	0.000	0.000	0.000	0.000
73	A	301	THR	0	-0.052	-0.044	10.545	-2.214	-2.214	0.000	0.000	0.000	0.000
74	A	302	LYS	1	0.878	0.949	5.156	33.288	33.288	0.000	0.000	0.000	0.000
75	A	303	TYR	0	-0.019	-0.020	9.179	0.844	0.844	0.000	0.000	0.000	0.000
76	A	304	LEU	0	0.004	-0.004	7.222	-2.478	-2.478	0.000	0.000	0.000	0.000
77	A	305	GLU	-1	-0.857	-0.935	10.639	-15.948	-15.948	0.000	0.000	0.000	0.000
78	A	306	ASN	0	-0.021	-0.011	13.030	-1.282	-1.282	0.000	0.000	0.000	0.000
79	A	307	GLN	0	0.010	0.006	14.636	2.196	2.196	0.000	0.000	0.000	0.000
80	A	308	ALA	0	0.020	0.008	16.917	-0.473	-0.473	0.000	0.000	0.000	0.000
81	A	309	PHE	0	0.009	-0.007	17.252	0.279	0.279	0.000	0.000	0.000	0.000
82	A	310	CYS	0	-0.021	-0.010	21.842	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	311	PHE	0	0.012	0.002	21.371	0.015	0.015	0.000	0.000	0.000	0.000
84	A	312	ASP	-1	-0.736	-0.846	26.798	-9.495	-9.495	0.000	0.000	0.000	0.000
85	A	313	PHE	0	0.039	-0.004	28.006	0.188	0.188	0.000	0.000	0.000	0.000
86	A	314	ALA	0	-0.010	0.003	22.630	-0.274	-0.274	0.000	0.000	0.000	0.000
87	A	315	PHE	0	-0.025	-0.014	23.327	0.186	0.186	0.000	0.000	0.000	0.000
88	A	316	ASP	-1	-0.766	-0.869	19.789	-14.448	-14.448	0.000	0.000	0.000	0.000
89	A	317	GLU	-1	-0.875	-0.945	16.342	-17.713	-17.713	0.000	0.000	0.000	0.000
90	A	318	THR	0	-0.085	-0.063	19.627	0.400	0.400	0.000	0.000	0.000	0.000
91	A	319	ALA	0	-0.007	0.013	23.060	0.654	0.654	0.000	0.000	0.000	0.000
92	A	320	SER	0	0.016	-0.007	24.923	-0.241	-0.241	0.000	0.000	0.000	0.000
93	A	321	ASN	0	0.014	-0.007	26.964	-0.460	-0.460	0.000	0.000	0.000	0.000
94	A	322	GLU	-1	-0.824	-0.921	28.914	-9.907	-9.907	0.000	0.000	0.000	0.000
95	A	323	VAL	0	-0.021	-0.006	28.326	0.260	0.260	0.000	0.000	0.000	0.000
96	A	324	VAL	0	0.029	0.014	25.911	0.095	0.095	0.000	0.000	0.000	0.000
97	A	325	TYR	0	-0.029	-0.036	28.983	0.210	0.210	0.000	0.000	0.000	0.000
98	A	326	ARG	1	0.827	0.912	32.391	8.956	8.956	0.000	0.000	0.000	0.000
99	A	327	PHE	0	0.030	0.009	31.214	0.258	0.258	0.000	0.000	0.000	0.000
100	A	328	THR	0	-0.005	-0.033	29.130	0.111	0.111	0.000	0.000	0.000	0.000
101	A	329	ALA	0	0.006	-0.015	32.531	0.219	0.219	0.000	0.000	0.000	0.000
102	A	330	ARG	1	0.875	0.951	35.192	8.044	8.044	0.000	0.000	0.000	0.000
103	A	331	PRO	0	0.029	0.022	36.151	0.258	0.258	0.000	0.000	0.000	0.000
104	A	332	LEU	0	-0.001	0.001	35.971	0.226	0.226	0.000	0.000	0.000	0.000
105	A	333	VAL	0	-0.029	-0.001	39.575	0.169	0.169	0.000	0.000	0.000	0.000
106	A	334	GLN	0	-0.007	-0.013	41.565	0.210	0.210	0.000	0.000	0.000	0.000
107	A	335	THR	0	0.034	0.013	42.044	0.160	0.160	0.000	0.000	0.000	0.000
108	A	336	ILE	0	-0.069	-0.019	43.304	0.140	0.140	0.000	0.000	0.000	0.000
109	A	337	PHE	0	-0.011	-0.022	45.892	0.170	0.170	0.000	0.000	0.000	0.000
110	A	338	GLU	-1	-0.883	-0.922	46.919	-6.536	-6.536	0.000	0.000	0.000	0.000
111	A	339	GLY	0	-0.039	-0.003	49.628	0.080	0.080	0.000	0.000	0.000	0.000
112	A	340	GLY	0	0.014	0.013	46.547	0.028	0.028	0.000	0.000	0.000	0.000
113	A	341	LYS	1	0.815	0.907	43.014	6.627	6.627	0.000	0.000	0.000	0.000
114	A	342	ALA	0	0.051	0.039	39.548	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	343	THR	0	0.015	0.008	36.007	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	344	CYS	0	0.012	0.009	31.415	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	345	PHE	0	0.012	0.008	29.906	0.046	0.046	0.000	0.000	0.000	0.000
118	A	346	ALA	0	0.029	0.020	25.912	-0.264	-0.264	0.000	0.000	0.000	0.000
119	A	347	TYR	0	0.046	0.012	22.491	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	348	GLY	0	0.080	0.043	20.616	-0.356	-0.356	0.000	0.000	0.000	0.000
121	A	349	GLN	0	0.072	0.052	13.726	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	350	THR	0	-0.076	-0.094	18.999	0.470	0.470	0.000	0.000	0.000	0.000
123	A	351	GLY	0	-0.010	-0.006	16.996	-0.823	-0.823	0.000	0.000	0.000	0.000
124	A	352	SER	0	-0.034	-0.024	17.276	-0.831	-0.831	0.000	0.000	0.000	0.000
125	A	353	GLY	0	0.010	0.013	18.245	0.049	0.049	0.000	0.000	0.000	0.000
126	A	354	LYS	1	0.814	0.929	21.450	13.285	13.285	0.000	0.000	0.000	0.000
127	A	355	THR	0	0.003	-0.035	24.291	0.166	0.166	0.000	0.000	0.000	0.000
128	A	356	HIS	0	-0.047	-0.012	23.664	0.360	0.360	0.000	0.000	0.000	0.000
129	A	357	THR	0	0.013	0.015	24.519	0.092	0.092	0.000	0.000	0.000	0.000
130	A	358	MET	0	-0.023	0.000	27.029	0.289	0.289	0.000	0.000	0.000	0.000
131	A	359	GLY	-1	-0.807	-0.868	29.540	-9.672	-9.672	0.000	0.000	0.000	0.000
132	A	371	LYS	1	0.864	0.905	28.601	10.435	10.435	0.000	0.000	0.000	0.000
133	A	372	GLY	0	0.077	0.051	30.934	-0.304	-0.304	0.000	0.000	0.000	0.000
134	A	373	ILE	0	-0.005	-0.032	29.926	0.357	0.357	0.000	0.000	0.000	0.000
135	A	374	TYR	0	-0.004	0.000	32.190	0.260	0.260	0.000	0.000	0.000	0.000
136	A	375	ALA	0	0.057	0.039	35.452	0.301	0.301	0.000	0.000	0.000	0.000
137	A	376	MET	0	-0.077	-0.025	31.957	0.288	0.288	0.000	0.000	0.000	0.000
138	A	377	ALA	0	0.052	0.032	37.085	0.194	0.194	0.000	0.000	0.000	0.000
139	A	378	SER	0	-0.010	-0.030	38.901	0.277	0.277	0.000	0.000	0.000	0.000
140	A	379	ARG	1	0.865	0.914	37.171	8.244	8.244	0.000	0.000	0.000	0.000
141	A	380	ASP	-1	-0.730	-0.830	39.819	-7.632	-7.632	0.000	0.000	0.000	0.000
142	A	381	VAL	0	0.019	0.017	42.886	0.183	0.183	0.000	0.000	0.000	0.000
143	A	382	PHE	0	-0.005	-0.022	44.706	0.191	0.191	0.000	0.000	0.000	0.000
144	A	383	LEU	0	-0.042	-0.012	44.075	0.155	0.155	0.000	0.000	0.000	0.000
145	A	384	LEU	0	0.027	0.015	45.360	0.167	0.167	0.000	0.000	0.000	0.000
146	A	385	LYS	1	0.869	0.937	48.582	6.196	6.196	0.000	0.000	0.000	0.000
147	A	386	ASN	0	-0.016	-0.007	50.959	0.254	0.254	0.000	0.000	0.000	0.000
148	A	387	GLN	0	0.017	0.018	49.942	0.036	0.036	0.000	0.000	0.000	0.000
149	A	388	PRO	0	0.017	-0.002	53.504	0.031	0.031	0.000	0.000	0.000	0.000
150	A	389	CYS	0	-0.042	-0.025	54.275	0.090	0.090	0.000	0.000	0.000	0.000
151	A	390	TYR	0	0.046	0.023	50.323	0.048	0.048	0.000	0.000	0.000	0.000
152	A	391	ARG	1	0.936	0.979	54.423	5.524	5.524	0.000	0.000	0.000	0.000
153	A	392	LYS	1	0.951	0.976	56.252	5.154	5.154	0.000	0.000	0.000	0.000
154	A	393	LEU	0	-0.041	-0.022	54.717	0.089	0.089	0.000	0.000	0.000	0.000
155	A	394	GLY	0	0.014	0.012	57.495	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	395	LEU	0	-0.041	-0.007	51.490	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	396	GLU	-1	-0.786	-0.876	53.095	-5.676	-5.676	0.000	0.000	0.000	0.000
158	A	397	VAL	0	-0.012	-0.018	46.349	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	398	TYR	0	-0.030	-0.034	48.119	0.038	0.038	0.000	0.000	0.000	0.000
160	A	399	VAL	0	0.015	0.006	42.012	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	400	THR	0	-0.013	0.014	41.795	0.135	0.135	0.000	0.000	0.000	0.000
162	A	401	PHE	0	0.009	0.001	34.211	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	402	PHE	0	0.004	0.003	38.291	0.117	0.117	0.000	0.000	0.000	0.000
164	A	403	GLU	-1	-0.772	-0.865	33.528	-9.165	-9.165	0.000	0.000	0.000	0.000
165	A	404	ILE	0	-0.059	-0.034	34.272	0.290	0.290	0.000	0.000	0.000	0.000
166	A	405	TYR	0	0.051	0.006	29.980	-0.379	-0.379	0.000	0.000	0.000	0.000
167	A	406	ASN	0	-0.016	-0.007	31.846	0.246	0.246	0.000	0.000	0.000	0.000
168	A	407	GLY	0	0.037	0.017	34.750	0.233	0.233	0.000	0.000	0.000	0.000
169	A	408	LYS	1	0.850	0.936	37.406	7.959	7.959	0.000	0.000	0.000	0.000
170	A	409	LEU	0	0.048	0.025	37.736	-0.201	-0.201	0.000	0.000	0.000	0.000
171	A	410	PHE	0	0.036	0.017	37.074	0.152	0.152	0.000	0.000	0.000	0.000
172	A	411	ASP	-1	-0.749	-0.887	39.654	-7.157	-7.157	0.000	0.000	0.000	0.000
173	A	412	LEU	0	-0.069	-0.026	35.655	0.028	0.028	0.000	0.000	0.000	0.000
174	A	413	LEU	0	0.011	0.019	40.023	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	414	ASN	0	-0.084	-0.045	43.171	0.188	0.188	0.000	0.000	0.000	0.000
176	A	415	LYS	1	0.961	0.965	42.716	6.510	6.510	0.000	0.000	0.000	0.000
177	A	416	LYS	1	0.788	0.894	35.110	8.554	8.554	0.000	0.000	0.000	0.000
178	A	417	ALA	0	0.026	0.018	41.494	0.030	0.030	0.000	0.000	0.000	0.000
179	A	418	LYS	1	0.812	0.913	40.466	7.332	7.332	0.000	0.000	0.000	0.000
180	A	419	LEU	0	0.027	0.038	42.587	-0.135	-0.135	0.000	0.000	0.000	0.000
181	A	420	ARG	1	0.894	0.914	44.759	6.485	6.485	0.000	0.000	0.000	0.000
182	A	421	VAL	0	0.001	0.004	42.548	0.002	0.002	0.000	0.000	0.000	0.000
183	A	422	LEU	0	-0.003	0.010	45.845	0.011	0.011	0.000	0.000	0.000	0.000
184	A	423	GLU	-1	-0.740	-0.861	46.711	-6.672	-6.672	0.000	0.000	0.000	0.000
185	A	424	ASP	-1	-0.770	-0.864	49.585	-5.676	-5.676	0.000	0.000	0.000	0.000
186	A	425	GLY	0	0.043	0.006	52.293	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	426	LYS	1	0.808	0.897	54.136	5.639	5.639	0.000	0.000	0.000	0.000
188	A	427	GLN	0	0.010	0.003	48.434	-0.158	-0.158	0.000	0.000	0.000	0.000
189	A	428	GLN	0	-0.050	-0.015	48.916	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	429	VAL	0	0.010	0.003	44.703	0.040	0.040	0.000	0.000	0.000	0.000
191	A	430	GLN	0	0.000	0.001	48.092	0.031	0.031	0.000	0.000	0.000	0.000
192	A	431	VAL	0	0.015	0.004	43.484	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	432	VAL	0	-0.008	-0.003	46.612	0.056	0.056	0.000	0.000	0.000	0.000
194	A	433	GLY	0	0.018	-0.009	48.221	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	434	LEU	0	-0.042	-0.013	43.365	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	435	GLN	0	0.027	0.017	46.980	0.071	0.071	0.000	0.000	0.000	0.000
197	A	436	GLU	-1	-0.827	-0.878	46.905	-6.481	-6.481	0.000	0.000	0.000	0.000
198	A	437	HIS	0	-0.016	-0.020	46.547	0.149	0.149	0.000	0.000	0.000	0.000
199	A	438	LEU	0	0.016	0.014	48.034	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	439	VAL	0	-0.049	-0.024	45.804	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	440	ASN	0	-0.020	-0.016	48.980	0.119	0.119	0.000	0.000	0.000	0.000
202	A	441	SER	0	-0.006	-0.003	47.596	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	442	ALA	0	0.046	0.005	42.241	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	443	ASP	-1	-0.863	-0.930	42.582	-7.297	-7.297	0.000	0.000	0.000	0.000
205	A	444	ASP	-1	-0.844	-0.919	43.753	-6.498	-6.498	0.000	0.000	0.000	0.000
206	A	445	VAL	0	-0.002	-0.004	40.527	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	446	ILE	0	0.008	0.005	37.964	-0.163	-0.163	0.000	0.000	0.000	0.000
208	A	447	LYS	1	0.917	0.967	39.483	6.532	6.532	0.000	0.000	0.000	0.000
209	A	448	MET	0	-0.041	-0.017	41.712	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	449	ILE	0	0.003	0.000	35.297	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	450	ASP	-1	-0.878	-0.931	36.398	-8.571	-8.571	0.000	0.000	0.000	0.000
212	A	451	MET	0	-0.059	-0.022	37.362	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	452	GLY	0	0.024	0.008	38.213	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	453	SER	0	-0.018	-0.032	33.016	-0.242	-0.242	0.000	0.000	0.000	0.000
215	A	454	ALA	0	0.002	0.012	33.594	-0.208	-0.208	0.000	0.000	0.000	0.000
216	A	455	CYS	0	-0.037	-0.004	34.742	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	456	ARG	1	0.830	0.892	27.673	10.360	10.360	0.000	0.000	0.000	0.000
218	A	457	THR	0	-0.024	-0.007	30.994	-0.283	-0.283	0.000	0.000	0.000	0.000
219	A	458	SER	0	-0.015	-0.031	30.750	0.253	0.253	0.000	0.000	0.000	0.000
220	A	459	GLY	0	0.023	0.014	32.289	-0.242	-0.242	0.000	0.000	0.000	0.000
221	A	460	GLN	0	-0.010	0.018	33.349	0.370	0.370	0.000	0.000	0.000	0.000
222	A	461	THR	0	0.025	-0.009	34.200	-0.212	-0.212	0.000	0.000	0.000	0.000
223	A	462	PHE	0	-0.027	-0.019	31.898	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	463	ALA	0	0.060	0.037	30.201	-0.289	-0.289	0.000	0.000	0.000	0.000
225	A	464	ASN	0	-0.036	-0.006	28.589	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	465	SER	0	-0.005	-0.012	28.747	0.218	0.218	0.000	0.000	0.000	0.000
227	A	466	ASN	0	0.035	0.003	26.191	-0.564	-0.564	0.000	0.000	0.000	0.000
228	A	467	SER	0	0.057	0.040	26.407	0.256	0.256	0.000	0.000	0.000	0.000
229	A	468	SER	0	0.011	0.013	24.617	-0.136	-0.136	0.000	0.000	0.000	0.000
230	A	469	ARG	1	0.805	0.895	21.808	12.236	12.236	0.000	0.000	0.000	0.000
231	A	470	SER	0	-0.057	-0.033	27.165	0.127	0.127	0.000	0.000	0.000	0.000
232	A	471	HIS	0	0.062	0.033	29.290	-0.424	-0.424	0.000	0.000	0.000	0.000
233	A	472	ALA	0	-0.022	-0.023	31.130	0.262	0.262	0.000	0.000	0.000	0.000
234	A	473	CYS	0	-0.049	-0.003	33.084	-0.143	-0.143	0.000	0.000	0.000	0.000
235	A	474	PHE	0	0.056	0.035	35.914	0.190	0.190	0.000	0.000	0.000	0.000
236	A	475	GLN	0	0.013	-0.007	37.608	-0.102	-0.102	0.000	0.000	0.000	0.000
237	A	476	ILE	0	0.026	0.027	40.015	0.097	0.097	0.000	0.000	0.000	0.000
238	A	477	ILE	0	-0.022	-0.014	43.023	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	478	LEU	0	0.026	0.026	46.433	0.090	0.090	0.000	0.000	0.000	0.000
240	A	479	ARG	1	0.749	0.836	49.344	6.101	6.101	0.000	0.000	0.000	0.000
241	A	480	ALA	0	0.059	0.024	52.864	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	481	LYS	1	0.977	0.989	56.060	5.242	5.242	0.000	0.000	0.000	0.000
243	A	482	GLY	0	0.058	0.045	55.898	0.072	0.072	0.000	0.000	0.000	0.000
244	A	483	ARG	1	0.863	0.929	53.755	5.594	5.594	0.000	0.000	0.000	0.000
245	A	484	MET	0	-0.020	-0.003	48.114	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	485	HIS	0	-0.079	-0.044	50.650	0.158	0.158	0.000	0.000	0.000	0.000
247	A	486	GLY	0	0.060	0.029	47.875	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	487	LYS	1	0.821	0.910	42.958	7.041	7.041	0.000	0.000	0.000	0.000
249	A	488	PHE	0	0.044	0.019	36.694	-0.065	-0.065	0.000	0.000	0.000	0.000
250	A	489	SER	0	-0.030	-0.030	38.695	0.068	0.068	0.000	0.000	0.000	0.000
251	A	490	LEU	0	-0.043	-0.019	34.443	-0.177	-0.177	0.000	0.000	0.000	0.000
252	A	491	VAL	0	0.011	-0.015	31.302	0.082	0.082	0.000	0.000	0.000	0.000
253	A	492	ASP	-1	-0.739	-0.825	26.919	-11.284	-11.284	0.000	0.000	0.000	0.000
254	A	493	LEU	0	-0.028	-0.018	27.012	0.243	0.243	0.000	0.000	0.000	0.000
255	A	494	ALA	0	0.019	-0.005	26.616	-0.277	-0.277	0.000	0.000	0.000	0.000
256	A	495	GLY	0	-0.074	-0.033	22.558	-0.202	-0.202	0.000	0.000	0.000	0.000
257	A	496	ASN	0	-0.073	-0.063	20.050	0.088	0.088	0.000	0.000	0.000	0.000
258	A	497	GLU	-2	-1.593	-1.739	17.724	-27.353	-27.353	0.000	0.000	0.000	0.000
259	A	513	GLY	0	0.059	0.016	25.540	0.050	0.050	0.000	0.000	0.000	0.000
260	A	514	ALA	0	0.043	0.021	26.307	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	515	GLU	-1	-0.842	-0.921	29.185	-8.589	-8.589	0.000	0.000	0.000	0.000
262	A	516	ILE	0	-0.006	0.001	25.998	0.179	0.179	0.000	0.000	0.000	0.000
263	A	517	ASN	0	0.036	0.021	24.606	0.324	0.324	0.000	0.000	0.000	0.000
264	A	518	LYS	1	0.891	0.926	27.626	8.645	8.645	0.000	0.000	0.000	0.000
265	A	519	SER	0	-0.074	-0.027	31.174	0.183	0.183	0.000	0.000	0.000	0.000
266	A	520	LEU	0	0.042	0.021	25.456	0.129	0.129	0.000	0.000	0.000	0.000
267	A	521	LEU	0	0.015	0.015	27.196	0.007	0.007	0.000	0.000	0.000	0.000
268	A	522	ALA	0	0.015	0.013	30.591	0.147	0.147	0.000	0.000	0.000	0.000
269	A	523	LEU	0	-0.009	-0.003	30.157	0.218	0.218	0.000	0.000	0.000	0.000
270	A	524	LYS	1	0.901	0.963	28.378	10.082	10.082	0.000	0.000	0.000	0.000
271	A	525	GLU	-1	-0.813	-0.894	31.898	-8.870	-8.870	0.000	0.000	0.000	0.000
272	A	526	CYS	0	-0.097	-0.041	35.179	0.328	0.328	0.000	0.000	0.000	0.000
273	A	527	ILE	0	0.027	0.015	31.957	0.196	0.196	0.000	0.000	0.000	0.000
274	A	528	ARG	1	0.848	0.904	32.443	9.013	9.013	0.000	0.000	0.000	0.000
275	A	529	ALA	0	-0.072	-0.035	36.019	0.195	0.195	0.000	0.000	0.000	0.000
276	A	530	LEU	0	-0.001	0.016	37.921	0.172	0.172	0.000	0.000	0.000	0.000
277	A	531	GLY	0	0.027	0.008	37.770	0.143	0.143	0.000	0.000	0.000	0.000
278	A	532	GLN	0	-0.042	-0.023	38.304	0.307	0.307	0.000	0.000	0.000	0.000
279	A	533	ASN	0	-0.090	-0.051	41.288	0.110	0.110	0.000	0.000	0.000	0.000
280	A	534	LYS	1	0.949	0.989	41.724	7.445	7.445	0.000	0.000	0.000	0.000
281	A	535	ALA	0	0.029	0.016	44.901	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	536	HIS	0	-0.036	-0.020	45.952	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	537	THR	0	0.036	0.019	40.451	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	538	PRO	0	0.036	0.016	38.184	0.168	0.168	0.000	0.000	0.000	0.000
285	A	539	PHE	0	0.005	-0.014	39.402	-0.155	-0.155	0.000	0.000	0.000	0.000
286	A	540	ARG	1	0.835	0.900	40.166	6.569	6.569	0.000	0.000	0.000	0.000
287	A	541	GLU	-1	-0.880	-0.923	37.066	-7.644	-7.644	0.000	0.000	0.000	0.000
288	A	542	SER	0	-0.037	-0.036	35.264	-0.306	-0.306	0.000	0.000	0.000	0.000
289	A	543	LYS	1	0.910	0.945	37.211	7.424	7.424	0.000	0.000	0.000	0.000
290	A	544	LEU	0	0.013	0.007	32.336	0.157	0.157	0.000	0.000	0.000	0.000
291	A	545	THR	0	-0.001	-0.002	35.510	0.013	0.013	0.000	0.000	0.000	0.000
292	A	546	GLN	0	-0.021	-0.006	38.084	0.055	0.055	0.000	0.000	0.000	0.000
293	A	547	VAL	0	-0.012	-0.020	40.211	0.185	0.185	0.000	0.000	0.000	0.000
294	A	548	LEU	0	0.007	0.007	36.771	0.094	0.094	0.000	0.000	0.000	0.000
295	A	549	ARG	1	0.945	0.992	40.858	6.517	6.517	0.000	0.000	0.000	0.000
296	A	550	ASP	-1	-0.862	-0.937	42.979	-6.914	-6.914	0.000	0.000	0.000	0.000
297	A	551	SER	0	-0.011	-0.011	40.691	0.080	0.080	0.000	0.000	0.000	0.000
298	A	552	PHE	0	-0.025	-0.012	36.086	-0.158	-0.158	0.000	0.000	0.000	0.000
299	A	553	ILE	0	0.004	0.009	41.138	0.014	0.014	0.000	0.000	0.000	0.000
300	A	554	GLY	0	0.051	0.043	44.675	0.021	0.021	0.000	0.000	0.000	0.000
301	A	555	GLU	-1	-0.832	-0.913	45.486	-6.574	-6.574	0.000	0.000	0.000	0.000
302	A	556	ASN	0	-0.051	-0.042	45.470	-0.240	-0.240	0.000	0.000	0.000	0.000
303	A	557	SER	0	-0.025	-0.013	42.454	0.016	0.016	0.000	0.000	0.000	0.000
304	A	558	ARG	1	0.806	0.884	39.170	7.557	7.557	0.000	0.000	0.000	0.000
305	A	559	THR	0	-0.042	-0.040	34.418	-0.115	-0.115	0.000	0.000	0.000	0.000
306	A	560	CYS	0	-0.045	-0.001	31.411	-0.150	-0.150	0.000	0.000	0.000	0.000
307	A	561	MET	0	-0.013	0.003	27.109	-0.072	-0.072	0.000	0.000	0.000	0.000
308	A	562	ILE	0	0.031	0.013	24.546	-0.145	-0.145	0.000	0.000	0.000	0.000
309	A	563	ALA	0	0.025	0.005	21.841	-0.102	-0.102	0.000	0.000	0.000	0.000
310	A	564	THR	0	-0.050	-0.019	20.745	-0.403	-0.403	0.000	0.000	0.000	0.000
311	A	565	ILE	0	0.003	-0.004	15.667	-0.191	-0.191	0.000	0.000	0.000	0.000
312	A	566	SER	0	0.053	0.021	12.668	0.140	0.140	0.000	0.000	0.000	0.000
313	A	567	PRO	0	-0.011	-0.001	11.579	-0.871	-0.871	0.000	0.000	0.000	0.000
314	A	568	GLY	0	0.029	0.026	7.829	-1.866	-1.866	0.000	0.000	0.000	0.000
316	A	570	SER	0	-0.061	-0.072	5.533	0.822	0.822	0.000	0.000	0.000	0.000
317	A	571	SER	0	-0.059	-0.030	6.630	3.683	3.683	0.000	0.000	0.000	0.000
318	A	572	CYS	0	-0.017	0.011	8.237	2.108	2.108	0.000	0.000	0.000	0.000
319	A	573	GLU	-1	-0.837	-0.903	10.114	-16.933	-16.933	0.000	0.000	0.000	0.000
320	A	574	TYR	0	0.008	0.007	11.472	1.915	1.915	0.000	0.000	0.000	0.000
321	A	575	THR	0	0.006	0.005	12.845	1.831	1.831	0.000	0.000	0.000	0.000
322	A	576	LEU	0	0.032	0.015	13.153	1.123	1.123	0.000	0.000	0.000	0.000
323	A	577	ASN	0	-0.019	-0.017	16.032	1.611	1.611	0.000	0.000	0.000	0.000
324	A	578	THR	0	-0.075	-0.041	17.853	1.176	1.176	0.000	0.000	0.000	0.000
325	A	579	LEU	0	-0.021	-0.006	16.484	0.764	0.764	0.000	0.000	0.000	0.000
326	A	580	ARG	1	0.932	0.964	19.865	14.696	14.696	0.000	0.000	0.000	0.000
327	A	581	TYR	0	-0.107	-0.064	22.013	0.703	0.703	0.000	0.000	0.000	0.000
328	A	582	ALA	0	0.021	-0.001	23.494	0.495	0.495	0.000	0.000	0.000	0.000
329	A	583	ASP	-1	-0.877	-0.947	23.646	-11.845	-11.845	0.000	0.000	0.000	0.000
330	A	584	ARG	1	0.868	0.940	24.812	11.734	11.734	0.000	0.000	0.000	0.000
331	A	585	VAL	0	-0.061	-0.042	27.988	0.324	0.324	0.000	0.000	0.000	0.000
332	A	586	LYS	1	0.763	0.858	30.192	9.480	9.480	0.000	0.000	0.000	0.000
333	A	587	GLU	-2	-1.747	-1.836	31.589	-17.477	-17.477	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:229:ASN)