FMO DATABASE

FMODB ID: 524KZ

Calculation Name: 4IXP-A-Xray372

Preferred Name: Maternal embryonic leucine zipper kinase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4IXP

Chain ID: A

ChEMBL ID: CHEMBL4578

UniProt ID: Q14680

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5456738.609344
FMO2-HF: Nuclear repulsion	5319568.376376
FMO2-HF: Total energy	-137170.232968
FMO2-MP2: Total energy	-137564.899674

3D Structure

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-76.667	-72.981	26.453	-14.374	-15.764	-0.129

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.928 / q_NPA : 0.950

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	4	TYR	0	0.010	-0.022	2.192	-0.841	3.430	3.683	-2.903	-5.051	0.010
4	A	5	ASP	-1	-0.810	-0.881	1.660	-134.357	-134.886	19.442	-10.360	-8.553	-0.129
5	A	6	GLU	-1	-0.794	-0.871	3.929	-24.443	-23.964	0.003	-0.163	-0.318	-0.001
6	A	7	LEU	0	0.026	0.002	6.603	3.272	3.272	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.042	-0.036	2.082	-3.245	-3.780	3.325	-0.948	-1.842	-0.009
8	A	9	LYS	1	0.813	0.924	6.072	33.606	33.606	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.066	-0.050	8.937	3.755	3.755	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.033	-0.041	9.527	3.228	3.228	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.900	-0.934	8.429	-27.442	-27.442	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.050	-0.044	6.426	2.100	2.100	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.025	0.010	9.892	1.731	1.731	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.885	-0.929	12.858	-19.420	-19.420	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.110	-0.078	13.406	-0.358	-0.358	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.059	0.025	14.956	0.576	0.576	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.068	0.037	17.535	0.918	0.918	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.077	-0.043	16.481	-0.881	-0.881	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.050	0.029	18.029	-0.283	-0.283	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.001	0.004	20.190	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.010	-0.030	19.619	-0.376	-0.376	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.014	-0.012	16.182	-0.554	-0.554	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.977	1.021	11.295	23.152	23.152	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.036	0.012	14.449	-0.798	-0.798	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.831	0.911	9.590	26.691	26.691	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.071	0.056	13.740	0.081	0.081	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.059	-0.028	12.110	-1.663	-1.663	0.000	0.000	0.000	0.000
28	A	29	CYS	0	0.034	0.027	13.023	1.883	1.883	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.055	0.044	13.128	-1.274	-1.274	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.037	0.013	10.184	1.650	1.650	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.006	-0.008	14.778	1.096	1.096	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.029	-0.014	17.792	1.106	1.106	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.022	-0.021	18.056	0.869	0.869	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.793	-0.864	19.035	-12.917	-12.917	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.016	-0.001	16.382	-0.976	-0.976	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.027	-0.017	15.264	0.626	0.626	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.027	0.016	16.772	-0.643	-0.643	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.001	-0.007	11.428	-0.253	-0.253	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.941	0.973	14.296	14.521	14.521	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.041	-0.015	9.015	-1.280	-1.280	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.012	-0.005	12.638	1.382	1.382	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.762	-0.863	10.230	-23.675	-23.675	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.818	0.881	11.460	21.610	21.610	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.022	-0.012	11.254	0.319	0.319	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.037	-0.033	13.630	0.982	0.982	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.048	-0.019	15.499	0.893	0.893	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.049	0.027	17.134	0.850	0.850	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.003	-0.005	18.929	0.044	0.044	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.828	-0.909	21.430	-11.245	-11.245	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.001	0.009	16.551	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.010	-0.003	19.946	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.844	0.921	22.924	11.402	11.402	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.028	0.007	18.427	0.071	0.071	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.859	0.911	16.363	15.840	15.840	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.012	0.009	21.870	0.167	0.167	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.919	-0.964	23.909	-11.100	-11.100	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.025	-0.012	18.823	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.835	-0.897	23.189	-13.085	-13.085	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.018	0.024	25.759	0.291	0.291	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.001	-0.008	22.649	0.165	0.165	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.810	0.890	21.642	13.790	13.790	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.079	-0.037	26.103	0.356	0.356	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.055	-0.013	28.797	0.485	0.485	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.879	0.937	28.591	10.339	10.339	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.011	0.008	31.249	0.175	0.175	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.018	0.018	31.767	-0.483	-0.483	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.032	-0.028	32.672	0.206	0.206	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.046	-0.004	28.458	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.026	0.011	24.222	-0.279	-0.279	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.015	0.014	24.596	0.352	0.352	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.000	0.004	19.795	-0.689	-0.689	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.011	-0.007	19.186	0.646	0.646	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.030	0.027	14.036	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.037	-0.011	16.119	-0.346	-0.346	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.001	0.015	9.473	0.137	0.137	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.783	-0.857	12.471	-18.252	-18.252	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.023	-0.004	6.049	0.093	0.093	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.027	0.015	6.632	2.197	2.197	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.011	-0.024	5.392	4.026	4.026	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.854	0.936	6.894	29.621	29.621	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.027	0.017	9.709	0.501	0.501	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.028	-0.022	6.605	-0.287	-0.287	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.008	0.005	12.770	0.881	0.881	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.006	0.013	14.223	-0.381	-0.381	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.017	-0.011	16.832	0.880	0.880	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.789	-0.903	19.762	-12.435	-12.435	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.025	0.007	20.016	-0.141	-0.141	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.053	-0.027	21.938	0.483	0.483	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.009	0.004	24.675	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.013	0.002	25.712	0.057	0.057	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.021	0.020	26.035	0.213	0.213	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.939	-0.992	25.796	-11.342	-11.342	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.009	-0.007	28.631	0.269	0.269	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.025	-0.040	31.924	0.277	0.277	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.836	-0.896	27.327	-11.079	-11.079	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.056	-0.030	30.799	0.205	0.205	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.048	-0.016	32.914	0.240	0.240	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.006	0.009	34.826	0.218	0.218	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.090	-0.046	35.999	0.187	0.187	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.029	-0.006	37.533	0.120	0.120	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.921	-0.958	40.823	-7.222	-7.222	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.891	0.936	42.851	6.525	6.525	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.014	0.016	39.866	0.029	0.029	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.036	-0.051	44.120	0.144	0.144	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.739	-0.819	46.316	-6.293	-6.293	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.857	-0.944	47.296	-6.480	-6.480	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.788	-0.863	43.253	-7.309	-7.309	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.046	-0.023	42.408	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.757	0.855	42.699	6.282	6.282	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.001	0.006	40.615	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.034	0.028	37.137	-0.171	-0.171	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.005	-0.013	39.027	-0.138	-0.138	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.817	0.898	40.876	6.909	6.909	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.002	0.003	36.626	-0.272	-0.272	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.040	0.022	35.958	-0.158	-0.158	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.031	-0.023	37.543	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.032	-0.038	38.467	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.016	0.009	33.923	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.016	-0.002	35.762	-0.110	-0.110	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.010	-0.003	37.084	0.030	0.030	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.042	0.030	32.980	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.008	0.022	32.970	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.053	-0.055	35.541	0.183	0.183	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.142	-0.070	38.329	0.103	0.103	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.047	-0.029	34.488	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.018	0.008	36.173	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.028	-0.008	31.788	-0.150	-0.150	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.021	-0.022	34.756	0.238	0.238	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.033	-0.027	29.486	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.844	0.902	32.175	8.973	8.973	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.731	-0.845	29.191	-10.392	-10.392	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.009	0.024	31.302	-0.283	-0.283	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.783	0.872	27.893	10.991	10.991	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.051	0.021	31.672	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.780	-0.891	26.510	-10.556	-10.556	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.134	-0.069	26.690	-0.841	-0.841	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.052	-0.034	28.448	0.086	0.086	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.045	0.029	24.126	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.017	0.015	28.625	0.405	0.405	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.774	-0.897	28.139	-10.660	-10.660	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.830	-0.913	28.180	-11.050	-11.050	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.145	-0.082	30.069	0.462	0.462	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.036	-0.019	32.578	0.325	0.325	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.886	0.952	33.254	8.804	8.804	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.001	0.004	32.056	-0.288	-0.288	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.796	0.888	28.090	10.963	10.963	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.029	-0.024	28.968	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.021	-0.002	23.650	-0.420	-0.420	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.017	0.000	26.835	0.288	0.288	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.050	0.018	20.816	-0.190	-0.190	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.015	-0.015	24.560	-0.150	-0.150	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.028	0.005	21.101	0.109	0.109	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.110	-0.026	25.603	-0.136	-0.136	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.050	0.040	28.396	0.251	0.251	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.833	0.907	26.328	10.575	10.575	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.046	0.023	30.404	0.285	0.285	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.918	0.944	32.424	8.688	8.688	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.002	0.006	34.928	0.171	0.171	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.014	0.004	37.146	-0.159	-0.159	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.873	0.945	39.457	7.068	7.068	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.805	-0.893	38.393	-7.606	-7.606	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.070	-0.036	38.678	0.087	0.087	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.003	-0.011	33.312	-0.353	-0.353	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.005	-0.001	33.780	0.251	0.251	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.002	0.007	31.789	-0.528	-0.528	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.026	-0.015	28.706	0.162	0.162	0.000	0.000	0.000	0.000
167	A	169	CYS	0	0.025	0.005	30.126	0.102	0.102	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.067	0.033	30.785	0.221	0.221	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.022	-0.040	31.067	0.047	0.047	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.038	-0.013	33.057	0.228	0.228	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.047	0.021	36.389	0.180	0.180	0.000	0.000	0.000	0.000
172	A	174	TYR	0	0.072	0.029	35.054	0.213	0.213	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.034	0.002	36.046	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.029	0.019	37.953	0.190	0.190	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.031	0.007	40.469	-0.121	-0.121	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.749	-0.861	42.278	-7.406	-7.406	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.009	-0.012	35.381	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.022	0.007	37.734	-0.169	-0.169	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.059	-0.033	38.750	0.039	0.039	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.017	-0.010	38.158	0.015	0.015	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.834	0.922	38.995	6.949	6.949	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.008	0.016	39.002	0.108	0.108	0.000	0.000	0.000	0.000
183	A	185	TYR	0	0.080	0.030	39.560	-0.175	-0.175	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.004	-0.009	41.704	0.111	0.111	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.043	0.017	38.385	0.050	0.050	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.080	0.045	39.235	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.822	-0.919	40.430	-6.800	-6.800	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.020	-0.014	38.642	0.057	0.057	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.688	-0.820	36.582	-8.757	-8.757	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.006	-0.002	39.137	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	193	TRP	0	-0.003	0.008	40.677	0.176	0.176	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.022	-0.030	37.238	0.033	0.033	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.036	-0.007	38.861	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.054	0.036	40.363	0.076	0.076	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.034	-0.013	39.680	0.097	0.097	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.014	-0.005	35.612	0.031	0.031	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.000	-0.001	39.771	0.036	0.036	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.054	-0.048	43.031	0.119	0.119	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.000	-0.009	38.627	0.084	0.084	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.003	0.002	38.172	0.032	0.032	0.000	0.000	0.000	0.000
201	A	203	MET	0	0.026	0.023	41.823	0.131	0.131	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.122	-0.040	44.696	0.232	0.232	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.099	0.045	41.980	0.079	0.079	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.049	-0.022	41.703	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.023	0.005	38.008	0.031	0.031	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.030	0.008	42.367	0.137	0.137	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.051	-0.047	43.224	0.184	0.184	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.822	-0.934	40.613	-7.942	-7.942	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.876	-0.938	41.568	-6.674	-6.674	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.823	-0.876	40.242	-7.710	-7.710	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.066	-0.030	40.015	-0.199	-0.199	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.117	0.042	37.177	0.055	0.055	0.000	0.000	0.000	0.000
213	A	215	MET	0	-0.001	0.002	40.292	0.014	0.014	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.035	-0.013	43.175	0.114	0.114	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.037	0.027	39.054	0.132	0.132	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.014	-0.005	39.556	0.134	0.134	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.899	0.929	42.816	6.484	6.484	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.775	0.873	45.678	6.947	6.947	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.062	0.045	40.941	0.146	0.146	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.084	-0.034	44.864	0.052	0.052	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.900	0.961	47.068	6.342	6.342	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.029	0.007	48.557	0.133	0.133	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.867	0.941	49.580	5.747	5.747	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.026	0.014	48.476	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.869	-0.919	50.228	-5.970	-5.970	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.008	-0.004	50.584	-0.137	-0.137	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.012	0.009	49.419	0.142	0.142	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.948	0.963	52.747	5.457	5.457	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.048	-0.035	48.299	0.179	0.179	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.006	0.021	49.005	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.017	-0.021	52.935	0.153	0.153	0.000	0.000	0.000	0.000
232	A	234	PRO	0	0.051	-0.001	54.538	-0.063	-0.063	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.037	0.019	54.294	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.006	-0.002	50.519	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.011	-0.007	51.057	-0.086	-0.086	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.027	-0.009	52.832	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.017	0.002	47.293	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.041	0.015	46.418	-0.100	-0.100	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.015	0.007	49.161	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.000	0.009	51.133	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.007	0.015	43.574	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.030	-0.005	44.337	-0.102	-0.102	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.075	-0.031	47.663	0.191	0.191	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.028	0.002	47.622	-0.138	-0.138	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.873	-0.921	47.920	-6.184	-6.184	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.036	-0.001	45.441	0.015	0.015	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.858	0.924	47.412	6.601	6.601	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.827	0.907	50.300	5.901	5.901	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.727	0.860	43.304	7.106	7.106	0.000	0.000	0.000	0.000
250	A	252	ILE	0	-0.035	-0.017	47.536	0.044	0.044	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.025	0.009	47.415	-0.161	-0.161	0.000	0.000	0.000	0.000
252	A	254	MET	0	0.101	0.046	42.435	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.955	0.979	45.812	6.137	6.137	0.000	0.000	0.000	0.000
254	A	256	ASN	0	-0.007	-0.015	48.625	0.040	0.040	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.014	0.021	43.998	0.069	0.069	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.019	-0.013	43.565	0.021	0.021	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.011	-0.018	47.143	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	260	HIS	0	0.020	0.022	49.817	0.110	0.110	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.035	0.000	51.518	-0.055	-0.055	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.031	0.006	45.646	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.002	0.005	45.442	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.065	-0.035	48.878	-0.108	-0.108	0.000	0.000	0.000	0.000
263	A	265	GLN	0	-0.026	0.010	51.314	0.131	0.131	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.788	-0.877	50.008	-6.200	-6.200	0.000	0.000	0.000	0.000
265	A	267	TYR	0	-0.051	-0.030	45.239	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.063	-0.037	50.699	0.094	0.094	0.000	0.000	0.000	0.000
267	A	269	TYR	0	0.027	0.013	45.352	0.059	0.059	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.019	0.016	48.323	-0.077	-0.077	0.000	0.000	0.000	0.000
269	A	271	VAL	0	0.006	0.010	42.268	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.833	-0.901	42.918	-7.311	-7.311	0.000	0.000	0.000	0.000
271	A	273	TRP	0	0.035	0.010	40.286	-0.223	-0.223	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.038	-0.004	39.248	-0.234	-0.234	0.000	0.000	0.000	0.000
273	A	275	SER	0	0.015	-0.014	34.946	0.056	0.056	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.837	0.904	37.138	7.864	7.864	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.028	-0.008	32.096	0.214	0.214	0.000	0.000	0.000	0.000
276	A	278	PRO	0	0.041	0.037	33.796	-0.367	-0.367	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.025	-0.016	28.317	0.025	0.025	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.042	-0.001	33.993	0.090	0.090	0.000	0.000	0.000	0.000
279	A	281	HIS	0	0.033	0.008	36.244	-0.088	-0.088	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.006	0.004	30.373	-0.172	-0.172	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.750	-0.862	31.692	-9.456	-9.456	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.786	-0.884	32.275	-9.087	-9.087	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.838	-0.900	32.540	-9.471	-9.471	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.060	-0.034	28.205	-0.386	-0.386	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.012	0.015	28.189	-0.490	-0.490	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.061	-0.039	29.738	-0.120	-0.120	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.812	-0.907	26.054	-11.971	-11.971	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.009	-0.008	23.291	-0.462	-0.462	0.000	0.000	0.000	0.000
289	A	291	SER	0	0.000	0.007	25.788	-0.224	-0.224	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.009	-0.002	27.383	0.037	0.037	0.000	0.000	0.000	0.000
291	A	293	HIS	0	-0.044	-0.027	19.480	0.145	0.145	0.000	0.000	0.000	0.000
292	A	294	HIS	0	-0.090	-0.054	21.950	-0.684	-0.684	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.897	0.957	24.981	11.783	11.783	0.000	0.000	0.000	0.000
294	A	296	ASN	0	-0.006	-0.018	27.417	0.314	0.314	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.030	0.009	30.083	0.146	0.146	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.863	0.893	32.160	8.796	8.796	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.009	-0.002	33.047	0.007	0.007	0.000	0.000	0.000	0.000
298	A	300	THR	0	0.012	0.003	29.791	-0.080	-0.080	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.039	0.012	25.075	-0.383	-0.383	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.827	-0.920	28.897	-9.667	-9.667	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.857	-0.914	30.704	-9.770	-9.770	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.045	-0.026	24.144	-0.216	-0.216	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.030	-0.017	26.202	-0.455	-0.455	0.000	0.000	0.000	0.000
304	A	306	SER	0	-0.004	-0.027	27.102	-0.131	-0.131	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.058	-0.010	25.670	0.139	0.139	0.000	0.000	0.000	0.000
306	A	308	TRP	0	-0.061	-0.020	25.377	-0.170	-0.170	0.000	0.000	0.000	0.000
307	A	309	GLN	0	-0.032	-0.030	21.397	0.248	0.248	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.053	-0.036	20.321	-0.599	-0.599	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.752	-0.856	17.448	-16.525	-16.525	0.000	0.000	0.000	0.000
310	A	312	HIS	0	0.024	0.002	15.346	-0.117	-0.117	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.006	0.023	17.313	0.233	0.233	0.000	0.000	0.000	0.000
312	A	314	THR	0	0.025	0.009	20.881	0.687	0.687	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.024	0.010	18.154	0.512	0.512	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.034	-0.027	18.968	0.213	0.213	0.000	0.000	0.000	0.000
315	A	317	TYR	0	0.042	0.026	20.888	0.596	0.596	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.012	-0.002	23.159	0.536	0.536	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.011	-0.005	18.702	0.401	0.401	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.037	-0.014	23.136	0.349	0.349	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.030	0.006	25.551	0.479	0.479	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.021	-0.012	25.488	0.448	0.448	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.811	0.920	22.864	13.663	13.663	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.791	0.865	27.667	9.713	9.713	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.044	-0.013	30.652	0.351	0.351	0.000	0.000	0.000	0.000
324	A	326	ARG	1	0.825	0.896	24.426	12.477	12.477	0.000	0.000	0.000	0.000
325	A	327	GLY	0	-0.017	0.007	31.376	0.197	0.197	0.000	0.000	0.000	0.000
326	A	328	LYS	1	0.882	0.943	28.248	10.841	10.841	0.000	0.000	0.000	0.000
327	A	329	PRO	0	-0.003	-0.015	28.998	0.096	0.096	0.000	0.000	0.000	0.000
328	A	330	VAL	0	0.039	0.020	28.126	-0.464	-0.464	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.903	0.956	26.279	10.765	10.765	0.000	0.000	0.000	0.000
330	A	332	LEU	0	-0.016	-0.013	21.189	-0.528	-0.528	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.879	0.946	16.986	17.119	17.119	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.044	0.002	20.145	-0.487	-0.487	0.000	0.000	0.000	0.000
333	A	335	SER	0	0.017	0.006	20.596	0.498	0.498	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)