FMO DATABASE

FMODB ID: 3ZQQL

Calculation Name: 2XT3-A-Xray547

Preferred Name: Kinesin-like protein KIF7

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XT3

Chain ID: A

ChEMBL ID: CHEMBL2021751

UniProt ID: Q2M1P5

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4783437.220066
FMO2-HF: Nuclear repulsion	4659493.613095
FMO2-HF: Total energy	-123943.60697
FMO2-MP2: Total energy	-124306.112682

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
-27.14	-27.679	11.03	-5.443	-5.048	-0.064

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.116 / q_NPA : -0.077

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	11	ALA	0	-0.042	-0.015	3.808	-0.725	0.527	-0.018	-0.592	-0.642	-0.003
75	A	83	PHE	0	-0.106	-0.051	2.702	-3.024	-2.376	0.133	-0.225	-0.556	-0.002
293	A	314	ASN	0	0.059	0.016	1.821	-22.145	-24.729	10.917	-4.568	-3.765	-0.059
294	A	315	ALA	0	-0.025	0.022	4.490	-3.163	-3.077	-0.001	-0.016	-0.069	0.000
295	A	316	LYS	1	0.862	0.934	4.145	18.745	18.804	-0.001	-0.042	-0.016	0.000
4	A	12	PRO	0	-0.027	0.001	7.107	0.941	0.941	0.000	0.000	0.000	0.000
5	A	13	VAL	0	0.013	0.001	10.657	-0.385	-0.385	0.000	0.000	0.000	0.000
6	A	14	ARG	1	0.949	0.983	13.539	2.929	2.929	0.000	0.000	0.000	0.000
7	A	15	VAL	0	-0.011	-0.017	15.380	0.127	0.127	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.013	-0.001	19.113	0.049	0.049	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.041	-0.011	21.956	0.069	0.069	0.000	0.000	0.000	0.000
10	A	18	ARG	1	0.825	0.888	25.675	0.990	0.990	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.007	-0.007	28.198	0.045	0.045	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.754	0.854	31.865	0.602	0.602	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.080	0.019	33.890	0.027	0.027	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.025	0.009	37.466	0.000	0.000	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.015	-0.005	38.773	0.013	0.013	0.000	0.000	0.000	0.000
16	A	24	PRO	0	0.061	0.017	42.058	0.021	0.021	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.916	0.951	41.647	0.478	0.478	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.754	-0.840	40.746	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	27	LEU	0	0.053	0.024	44.842	0.018	0.018	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.031	-0.021	47.347	0.017	0.017	0.000	0.000	0.000	0.000
21	A	29	HIS	0	-0.116	-0.055	48.025	0.025	0.025	0.000	0.000	0.000	0.000
22	A	30	GLY	0	-0.006	0.004	49.983	0.006	0.006	0.000	0.000	0.000	0.000
23	A	31	HIS	0	-0.041	-0.007	44.562	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	32	GLN	0	0.024	0.003	44.568	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	SER	0	0.010	-0.003	38.846	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	34	CYS	0	-0.087	-0.039	39.130	0.023	0.023	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.023	0.014	33.247	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	36	GLN	0	-0.027	-0.013	35.975	0.014	0.014	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.041	0.002	30.993	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.804	-0.875	31.040	-0.588	-0.588	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.063	0.023	28.061	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.001	0.005	26.811	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.078	-0.035	27.319	0.009	0.009	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.029	0.029	24.353	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.800	0.864	25.145	0.618	0.618	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.025	0.014	27.901	0.016	0.016	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.031	-0.009	31.014	0.020	0.020	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.017	0.033	34.016	0.003	0.003	0.000	0.000	0.000	0.000
39	A	47	GLY	0	0.010	-0.006	35.834	0.028	0.028	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.923	0.954	39.022	0.307	0.307	0.000	0.000	0.000	0.000
41	A	49	ASP	-1	-0.865	-0.931	37.233	-0.407	-0.407	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.970	1.009	34.042	0.430	0.430	0.000	0.000	0.000	0.000
43	A	51	HIS	1	0.805	0.878	31.416	0.478	0.478	0.000	0.000	0.000	0.000
44	A	52	PHE	0	0.025	0.014	27.525	0.021	0.021	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.027	0.012	25.059	0.017	0.017	0.000	0.000	0.000	0.000
46	A	54	PHE	0	-0.017	-0.014	21.901	0.016	0.016	0.000	0.000	0.000	0.000
47	A	55	HIS	0	0.037	0.037	15.865	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	56	VAL	0	-0.008	-0.001	19.504	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	57	VAL	0	-0.034	-0.003	22.059	0.050	0.050	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.010	-0.001	24.130	0.020	0.020	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.028	0.006	27.966	0.032	0.032	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.909	-0.958	31.766	-0.612	-0.612	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.917	-0.958	33.656	-0.738	-0.738	0.000	0.000	0.000	0.000
54	A	62	ALA	0	-0.023	-0.002	28.827	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.035	0.014	30.603	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	64	GLN	0	-0.028	-0.024	28.773	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.810	-0.882	26.618	-1.256	-1.256	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.006	-0.003	25.434	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.033	-0.022	23.829	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.003	-0.037	20.909	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	69	GLN	0	0.011	-0.010	20.761	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	70	ALA	0	-0.050	-0.017	20.013	-0.152	-0.152	0.000	0.000	0.000	0.000
63	A	71	CYS	0	-0.114	-0.059	18.584	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.008	-0.008	17.463	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	73	GLN	0	0.052	0.044	16.690	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.045	0.018	13.068	-0.171	-0.171	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.098	-0.050	12.080	-0.751	-0.751	0.000	0.000	0.000	0.000
68	A	76	LEU	0	-0.012	-0.004	12.821	-0.309	-0.309	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.888	-0.949	13.015	-2.932	-2.932	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.017	0.011	8.375	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	79	PHE	0	-0.014	-0.009	9.845	-0.245	-0.245	0.000	0.000	0.000	0.000
72	A	80	PHE	0	0.031	0.021	12.135	0.287	0.287	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.935	-0.953	8.159	-6.237	-6.237	0.000	0.000	0.000	0.000
74	A	82	GLY	0	-0.041	-0.012	9.582	0.105	0.105	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.006	-0.003	7.816	1.195	1.195	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.027	0.009	9.310	-1.112	-1.112	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.058	-0.034	12.025	0.615	0.615	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.050	0.037	15.214	-0.228	-0.228	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.004	-0.006	17.466	0.251	0.251	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.006	0.020	20.809	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	90	TYR	0	0.035	-0.011	24.028	0.078	0.078	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.090	0.050	25.848	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	92	GLN	0	-0.008	0.001	29.430	0.001	0.001	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.029	-0.061	32.950	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.025	-0.009	35.150	0.023	0.023	0.000	0.000	0.000	0.000
87	A	95	SER	0	-0.025	-0.025	31.616	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	GLY	0	0.024	0.006	32.332	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.819	0.933	27.621	0.783	0.783	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.021	-0.020	28.357	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	99	TYR	0	-0.081	-0.030	30.104	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	100	THR	0	0.008	0.013	25.536	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	101	MET	0	-0.026	0.005	21.879	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	102	GLY	0	0.031	0.017	25.971	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	103	GLU	-1	-0.766	-0.885	26.664	-1.008	-1.008	0.000	0.000	0.000	0.000
96	A	104	ALA	0	-0.019	0.002	28.632	0.055	0.055	0.000	0.000	0.000	0.000
97	A	105	SER	0	0.033	0.012	32.128	0.043	0.043	0.000	0.000	0.000	0.000
98	A	106	VAL	0	0.034	0.032	33.890	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	107	ALA	0	-0.047	-0.045	33.159	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.058	-0.057	30.372	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	109	LEU	0	0.014	0.011	32.001	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.084	-0.024	35.107	0.030	0.030	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.792	-0.894	33.540	-0.813	-0.813	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.952	-0.955	33.883	-0.686	-0.686	0.000	0.000	0.000	0.000
105	A	113	GLU	0	-0.060	-0.056	32.854	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.034	0.021	29.107	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.057	0.009	28.582	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.020	-0.017	21.753	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	117	VAL	0	-0.005	0.003	23.210	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	118	PRO	0	-0.011	0.001	24.572	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.797	0.896	24.752	1.037	1.037	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.026	0.011	20.223	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	121	MET	0	-0.002	0.002	21.548	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.010	-0.007	23.589	0.045	0.045	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.852	-0.895	20.094	-1.704	-1.704	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.031	0.009	20.325	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.003	-0.007	21.239	0.009	0.009	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.920	0.968	24.129	1.112	1.112	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.055	0.029	17.591	0.037	0.037	0.000	0.000	0.000	0.000
120	A	128	ILE	0	-0.053	-0.032	20.920	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.969	-0.978	22.546	-0.686	-0.686	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.992	-0.981	20.966	-1.253	-1.253	0.000	0.000	0.000	0.000
123	A	131	ASN	0	-0.059	-0.022	17.983	0.039	0.039	0.000	0.000	0.000	0.000
124	A	132	ASP	-1	-0.851	-0.931	21.383	-0.610	-0.610	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.067	-0.046	21.161	0.101	0.101	0.000	0.000	0.000	0.000
126	A	134	LEU	0	-0.061	-0.045	16.739	0.083	0.083	0.000	0.000	0.000	0.000
127	A	135	ASP	0	-0.040	0.012	21.190	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	136	CYS	0	0.010	-0.009	20.381	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.009	0.011	21.139	0.101	0.101	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.049	0.018	20.359	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	139	HIS	0	0.063	0.056	21.456	0.134	0.134	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.022	-0.009	22.027	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	141	SER	0	0.043	0.022	23.178	0.094	0.094	0.000	0.000	0.000	0.000
134	A	142	TYR	0	-0.034	-0.033	24.553	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.009	0.008	24.129	0.090	0.090	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.721	-0.830	27.423	-0.603	-0.603	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.049	-0.021	25.867	0.036	0.036	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.031	-0.035	29.150	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	147	LYS	1	0.860	0.922	32.492	0.459	0.459	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.787	-0.876	27.770	-0.554	-0.554	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.814	-0.865	30.420	-0.311	-0.311	0.000	0.000	0.000	0.000
142	A	150	PHE	0	0.026	-0.002	24.516	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.808	0.898	30.560	0.535	0.535	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.752	-0.873	29.973	-0.621	-0.621	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.032	-0.026	29.792	0.041	0.041	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.007	0.002	28.114	0.006	0.006	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.889	-0.916	32.162	-0.368	-0.368	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.033	-0.019	34.194	0.028	0.028	0.000	0.000	0.000	0.000
149	A	157	GLY	0	-0.034	-0.013	36.070	0.019	0.019	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.038	-0.015	32.591	0.030	0.030	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.030	0.024	35.454	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	160	SER	0	-0.006	-0.034	33.212	0.005	0.005	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.728	0.834	32.711	0.260	0.260	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.872	-0.937	33.581	-0.222	-0.222	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.037	0.007	28.053	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.062	-0.030	27.988	0.027	0.027	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.010	0.008	21.251	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.859	0.917	22.808	0.273	0.273	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.780	-0.853	16.257	-0.339	-0.339	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.760	-0.860	16.257	0.043	0.043	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.915	-0.972	17.312	0.592	0.592	0.000	0.000	0.000	0.000
162	A	170	ARG	1	0.739	0.865	13.274	0.055	0.055	0.000	0.000	0.000	0.000
163	A	171	GLY	0	0.012	0.022	12.527	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.079	-0.047	12.734	-0.663	-0.663	0.000	0.000	0.000	0.000
165	A	173	VAL	0	-0.025	-0.018	14.665	0.284	0.284	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.022	-0.017	17.395	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.034	0.012	20.592	0.067	0.067	0.000	0.000	0.000	0.000
168	A	176	CYS	0	-0.053	-0.027	23.288	0.073	0.073	0.000	0.000	0.000	0.000
169	A	177	GLY	0	0.036	0.006	26.824	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.038	-0.012	25.437	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.839	0.904	28.047	0.455	0.455	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.948	-0.977	22.404	-0.870	-0.870	0.000	0.000	0.000	0.000
173	A	181	VAL	0	-0.053	-0.033	26.673	0.074	0.074	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.882	-0.953	26.248	-0.701	-0.701	0.000	0.000	0.000	0.000
175	A	183	VAL	0	-0.071	-0.042	25.120	0.024	0.024	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.963	-0.983	26.104	-0.633	-0.633	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.020	0.020	28.275	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.016	-0.023	27.224	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.871	-0.946	29.284	-0.643	-0.643	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.808	-0.900	30.373	-0.622	-0.622	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.001	-0.002	26.114	0.006	0.006	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.023	-0.012	29.187	0.009	0.009	0.000	0.000	0.000	0.000
183	A	191	SER	0	0.007	0.009	31.831	0.030	0.030	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.004	-0.008	29.362	0.027	0.027	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.007	0.004	27.574	0.011	0.011	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.964	-0.992	31.530	-0.501	-0.501	0.000	0.000	0.000	0.000
187	A	195	MET	0	-0.036	-0.010	33.324	0.032	0.032	0.000	0.000	0.000	0.000
188	A	196	GLY	0	0.047	0.031	32.462	0.021	0.021	0.000	0.000	0.000	0.000
189	A	197	ASN	0	-0.052	-0.036	31.620	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	198	ALA	0	-0.034	-0.006	34.882	0.026	0.026	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.006	-0.004	36.165	0.027	0.027	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.884	0.944	30.987	0.697	0.697	0.000	0.000	0.000	0.000
193	A	201	HIS	0	-0.092	-0.037	35.675	0.021	0.021	0.000	0.000	0.000	0.000
194	A	202	THR	0	0.001	-0.018	39.354	0.013	0.013	0.000	0.000	0.000	0.000
195	A	203	GLY	0	-0.015	0.015	41.893	0.023	0.023	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.047	0.015	41.809	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.065	-0.046	42.468	0.024	0.024	0.000	0.000	0.000	0.000
198	A	206	HIS	0	0.006	0.008	42.053	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.046	-0.027	43.790	0.012	0.012	0.000	0.000	0.000	0.000
200	A	208	ASN	0	0.010	0.004	42.617	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	HIS	0	0.019	-0.002	34.917	0.018	0.018	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.002	0.000	37.938	0.009	0.009	0.000	0.000	0.000	0.000
203	A	211	SER	0	0.056	0.025	34.311	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.029	0.026	33.288	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	213	ARG	0	0.042	0.055	33.622	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.029	-0.013	31.687	0.016	0.016	0.000	0.000	0.000	0.000
207	A	215	HIS	0	0.005	0.009	26.207	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.010	-0.006	27.178	0.073	0.073	0.000	0.000	0.000	0.000
209	A	217	VAL	0	-0.041	-0.032	21.152	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	218	PHE	0	0.042	0.023	22.872	0.101	0.101	0.000	0.000	0.000	0.000
211	A	219	THR	0	-0.021	-0.020	18.483	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	220	VAL	0	0.014	0.010	18.813	0.152	0.152	0.000	0.000	0.000	0.000
213	A	221	THR	0	-0.006	-0.035	17.219	-0.244	-0.244	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.001	0.026	14.962	0.250	0.250	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.860	0.919	16.172	0.737	0.737	0.000	0.000	0.000	0.000
216	A	224	GLN	0	0.051	0.018	14.439	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.772	0.885	17.618	0.494	0.494	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.028	0.023	19.761	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.864	0.914	20.759	0.225	0.225	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.151	0.076	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	229	PRO	0	-0.079	-0.040	25.494	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	230	SER	0	0.063	0.011	24.761	0.023	0.023	0.000	0.000	0.000	0.000
223	A	231	ARG	1	0.763	0.900	25.288	0.357	0.357	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.142	0.084	24.426	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	233	PRO	0	-0.040	-0.036	23.472	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.898	0.913	18.144	0.037	0.037	0.000	0.000	0.000	0.000
227	A	235	PRO	0	0.027	0.034	24.390	0.022	0.022	0.000	0.000	0.000	0.000
228	A	236	ALA	0	-0.007	0.012	25.827	0.018	0.018	0.000	0.000	0.000	0.000
229	A	237	PRO	0	0.013	0.011	24.042	0.036	0.036	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.045	0.020	21.009	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	239	GLN	0	0.043	0.028	16.305	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.026	-0.012	18.414	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.018	-0.007	10.867	0.239	0.239	0.000	0.000	0.000	0.000
234	A	242	VAL	0	-0.022	-0.028	12.861	0.072	0.072	0.000	0.000	0.000	0.000
235	A	243	SER	0	0.025	0.025	11.095	-0.201	-0.201	0.000	0.000	0.000	0.000
236	A	244	LYS	0	0.024	0.040	12.555	0.464	0.464	0.000	0.000	0.000	0.000
237	A	245	PHE	0	0.018	-0.003	13.300	-0.589	-0.589	0.000	0.000	0.000	0.000
238	A	246	HIS	0	-0.006	0.014	15.224	0.495	0.495	0.000	0.000	0.000	0.000
239	A	247	PHE	0	0.032	0.012	18.018	-0.161	-0.161	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.006	-0.015	20.183	0.134	0.134	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.773	-0.855	22.878	-0.951	-0.951	0.000	0.000	0.000	0.000
242	A	250	LEU	0	-0.027	-0.014	23.079	0.067	0.067	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.003	-0.009	26.944	0.043	0.043	0.000	0.000	0.000	0.000
244	A	252	GLY	0	-0.036	-0.026	29.647	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	253	SER	0	-0.033	-0.029	29.559	0.004	0.004	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.816	-0.857	31.360	-0.572	-0.572	0.000	0.000	0.000	0.000
247	A	255	ARG	1	0.886	0.928	31.935	0.488	0.488	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.031	-0.020	36.638	0.009	0.009	0.000	0.000	0.000	0.000
249	A	257	LEU	-1	-0.943	-0.949	37.868	-0.304	-0.304	0.000	0.000	0.000	0.000
250	A	271	GLN	0	0.004	-0.014	28.574	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	272	ILE	0	-0.020	0.006	25.756	-0.035	-0.035	0.000	0.000	0.000	0.000
252	A	273	ASN	0	0.016	-0.001	28.956	0.016	0.016	0.000	0.000	0.000	0.000
253	A	274	SER	0	0.026	0.005	29.604	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	275	SER	0	0.074	0.027	26.391	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.023	0.034	25.049	-0.074	-0.074	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.037	-0.004	25.323	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	278	ALA	0	0.029	0.016	23.648	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	279	LEU	0	0.024	0.009	19.204	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	280	GLY	0	0.038	0.024	20.348	-0.107	-0.107	0.000	0.000	0.000	0.000
260	A	281	ASN	0	-0.019	0.004	21.472	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	282	VAL	0	-0.002	0.001	16.130	0.028	0.028	0.000	0.000	0.000	0.000
262	A	283	ILE	0	0.037	0.012	16.423	-0.089	-0.089	0.000	0.000	0.000	0.000
263	A	284	SER	0	-0.018	-0.026	17.042	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	285	ALA	0	-0.107	-0.054	17.112	0.075	0.075	0.000	0.000	0.000	0.000
265	A	286	LEU	0	0.015	0.000	11.253	0.101	0.101	0.000	0.000	0.000	0.000
266	A	287	GLY	0	0.022	0.028	13.389	-0.195	-0.195	0.000	0.000	0.000	0.000
267	A	288	ASP	-1	-0.817	-0.914	15.661	-0.316	-0.316	0.000	0.000	0.000	0.000
268	A	289	PRO	0	-0.047	-0.040	14.409	0.037	0.037	0.000	0.000	0.000	0.000
269	A	290	GLN	0	-0.064	-0.031	14.800	0.242	0.242	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.851	0.921	16.673	0.633	0.633	0.000	0.000	0.000	0.000
271	A	292	ARG	1	0.983	1.012	11.201	1.121	1.121	0.000	0.000	0.000	0.000
272	A	293	GLY	0	0.019	0.019	11.522	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	294	SER	0	-0.064	-0.024	12.485	0.355	0.355	0.000	0.000	0.000	0.000
274	A	295	ASN	0	-0.080	-0.052	14.922	-0.173	-0.173	0.000	0.000	0.000	0.000
275	A	296	ILE	0	0.072	0.052	13.180	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	297	PRO	0	-0.027	0.001	16.526	0.040	0.040	0.000	0.000	0.000	0.000
277	A	298	TYR	0	0.046	-0.012	12.304	0.210	0.210	0.000	0.000	0.000	0.000
278	A	299	ARG	1	0.915	0.961	18.857	0.023	0.023	0.000	0.000	0.000	0.000
279	A	300	ASP	-1	-0.882	-0.946	22.127	-0.368	-0.368	0.000	0.000	0.000	0.000
280	A	301	SER	0	-0.036	-0.022	23.369	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	302	LYS	1	0.849	0.908	23.384	0.424	0.424	0.000	0.000	0.000	0.000
282	A	303	ILE	0	0.034	0.018	21.720	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	304	THR	0	-0.016	-0.012	19.500	-0.118	-0.118	0.000	0.000	0.000	0.000
284	A	305	ARG	1	0.837	0.924	18.450	0.380	0.380	0.000	0.000	0.000	0.000
285	A	306	ILE	0	0.007	0.002	18.515	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	307	LEU	0	0.044	0.026	16.439	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	308	LYS	1	0.846	0.901	14.385	0.084	0.084	0.000	0.000	0.000	0.000
288	A	309	ASP	-1	-0.824	-0.892	11.635	-2.187	-2.187	0.000	0.000	0.000	0.000
289	A	310	SER	0	-0.008	-0.032	10.451	-0.818	-0.818	0.000	0.000	0.000	0.000
290	A	311	LEU	0	-0.048	-0.015	11.945	-0.203	-0.203	0.000	0.000	0.000	0.000
291	A	312	GLY	0	0.038	0.021	9.907	0.564	0.564	0.000	0.000	0.000	0.000
292	A	313	GLY	0	0.053	0.037	6.878	-0.127	-0.127	0.000	0.000	0.000	0.000
296	A	317	THR	0	0.027	0.012	9.408	0.796	0.796	0.000	0.000	0.000	0.000
297	A	318	VAL	0	-0.006	0.004	12.869	0.006	0.006	0.000	0.000	0.000	0.000
298	A	319	MET	0	-0.047	0.012	16.299	0.252	0.252	0.000	0.000	0.000	0.000
299	A	320	ILE	0	0.027	0.002	19.569	0.029	0.029	0.000	0.000	0.000	0.000
300	A	321	ALA	0	0.000	0.001	22.729	0.109	0.109	0.000	0.000	0.000	0.000
301	A	322	CYS	0	-0.039	-0.003	25.497	0.009	0.009	0.000	0.000	0.000	0.000
302	A	323	VAL	0	-0.005	-0.021	28.746	0.051	0.051	0.000	0.000	0.000	0.000
303	A	324	SER	0	-0.018	-0.024	31.927	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	325	PRO	0	0.043	0.019	35.657	0.008	0.008	0.000	0.000	0.000	0.000
305	A	326	SER	0	0.019	0.010	37.237	0.037	0.037	0.000	0.000	0.000	0.000
306	A	327	SER	0	0.014	-0.005	40.079	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	328	SER	0	-0.053	-0.013	41.664	0.013	0.013	0.000	0.000	0.000	0.000
308	A	329	ASP	-1	-0.784	-0.869	37.497	-0.499	-0.499	0.000	0.000	0.000	0.000
309	A	330	PHE	0	-0.009	-0.005	37.437	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	331	ASP	-1	-0.861	-0.941	36.817	-0.432	-0.432	0.000	0.000	0.000	0.000
311	A	332	GLU	-1	-0.787	-0.878	34.691	-0.552	-0.552	0.000	0.000	0.000	0.000
312	A	333	THR	0	0.016	0.004	32.967	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	334	LEU	0	-0.023	-0.004	31.993	-0.042	-0.042	0.000	0.000	0.000	0.000
314	A	335	ASN	0	-0.081	-0.059	31.546	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	336	THR	0	-0.045	-0.030	28.103	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	337	LEU	0	0.006	0.008	27.362	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	338	ASN	0	-0.012	-0.009	26.950	-0.056	-0.056	0.000	0.000	0.000	0.000
318	A	339	TYR	0	-0.104	-0.067	23.087	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	340	ALA	0	0.032	0.007	22.964	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	341	SER	0	-0.034	-0.041	22.025	-0.101	-0.101	0.000	0.000	0.000	0.000
321	A	342	ARG	1	0.858	0.944	22.425	0.754	0.754	0.000	0.000	0.000	0.000
322	A	343	ALA	0	-0.025	-0.007	18.411	0.029	0.029	0.000	0.000	0.000	0.000
323	A	344	GLN	-1	-0.915	-0.953	17.010	-1.746	-1.746	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:9:GLU)