FMO DATABASE

FMODB ID: 4954N

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	OptH
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	-5456293.592502
FMO2-HF: Nuclear repulsion	5319125.4922
FMO2-HF: Total energy	-137168.100302
FMO2-MP2: Total energy	-137562.883455

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.
-32.814	-23.671	7.932	-6.681	-10.397	-0.058

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 : 0.960 / q_NPA : 0.964

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	-0.027	-0.029	2.197	-0.096	2.632	3.621	-2.034	-4.316	0.003
4	A	5	ASP	-1	-0.860	-0.916	2.367	-88.229	-82.835	3.831	-4.234	-4.991	-0.056
5	A	6	GLU	-1	-0.877	-0.946	4.449	-23.803	-23.568	0.000	-0.042	-0.194	0.000
6	A	7	LEU	0	-0.005	-0.007	6.749	3.145	3.145	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.037	-0.038	2.612	-2.067	-1.281	0.480	-0.371	-0.896	-0.005
8	A	9	LYS	1	0.882	0.968	6.747	31.355	31.355	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.027	-0.018	9.747	3.020	3.020	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.046	-0.046	10.209	3.007	3.007	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.887	-0.929	8.997	-27.230	-27.230	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.072	-0.057	6.175	1.547	1.547	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.022	-0.008	9.496	1.692	1.692	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.881	-0.934	12.136	-20.576	-20.576	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.098	-0.076	12.444	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.045	0.023	14.512	0.564	0.564	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.079	0.041	17.206	1.001	1.001	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.063	-0.038	15.847	-0.979	-0.979	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.037	0.025	17.393	-0.261	-0.261	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.007	0.003	19.429	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.002	-0.024	19.189	-0.429	-0.429	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.006	-0.012	15.855	-0.550	-0.550	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.975	1.023	10.190	25.762	25.762	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.036	0.011	14.093	-0.803	-0.803	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.882	0.938	8.566	30.220	30.220	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.065	0.056	13.480	0.235	0.235	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.054	-0.025	12.010	-1.794	-1.794	0.000	0.000	0.000	0.000
28	A	29	CYS	0	0.052	0.033	13.077	1.981	1.981	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.054	0.046	13.566	-1.501	-1.501	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.034	0.013	11.213	1.591	1.591	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.005	-0.008	15.662	1.057	1.057	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.001	-0.016	18.709	1.076	1.076	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.001	-0.001	18.630	0.852	0.852	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.840	-0.910	19.622	-13.035	-13.035	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.007	0.005	16.037	-0.987	-0.987	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.026	-0.016	15.354	0.640	0.640	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.030	0.016	16.512	-0.722	-0.722	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.006	-0.009	11.207	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.918	0.963	14.266	14.984	14.984	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.038	-0.015	9.175	-1.096	-1.096	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.007	-0.001	12.391	1.173	1.173	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.789	-0.909	10.436	-24.311	-24.311	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.841	0.910	11.407	21.518	21.518	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.026	-0.016	10.982	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.045	-0.019	13.842	0.924	0.924	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.032	-0.022	15.359	0.867	0.867	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.049	0.031	17.165	0.854	0.854	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.018	-0.015	18.962	0.100	0.100	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.900	-0.951	21.287	-11.841	-11.841	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.023	-0.013	16.258	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.004	-0.007	19.978	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.901	0.963	22.960	11.566	11.566	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.023	0.009	18.392	0.064	0.064	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.895	0.940	17.134	15.234	15.234	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.031	0.014	21.900	0.141	0.141	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.936	-0.967	23.764	-11.033	-11.033	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.030	-0.015	18.688	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.879	-0.940	23.037	-12.655	-12.655	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.003	0.016	25.722	0.310	0.310	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.002	-0.007	22.568	0.168	0.168	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.846	0.932	21.198	13.855	13.855	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.076	-0.037	26.211	0.341	0.341	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.050	-0.013	28.884	0.466	0.466	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.880	0.938	28.509	10.321	10.321	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.006	-0.009	31.295	0.191	0.191	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.005	0.012	31.804	-0.471	-0.471	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.049	-0.028	32.611	0.189	0.189	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.033	0.002	28.801	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.041	0.006	24.224	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.019	0.012	24.561	0.377	0.377	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	0.005	19.606	-0.698	-0.698	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.015	-0.004	19.196	0.500	0.500	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.030	0.018	14.123	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.028	-0.004	16.237	-0.413	-0.413	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.006	0.013	9.662	0.314	0.314	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.858	-0.928	12.498	-18.348	-18.348	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.020	0.001	5.973	-0.989	-0.989	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.042	0.005	7.513	1.985	1.985	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.046	0.032	5.751	3.532	3.532	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.866	0.953	6.592	29.293	29.293	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.038	0.023	9.732	0.716	0.716	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.032	-0.020	6.619	-0.468	-0.468	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.011	0.004	12.752	1.186	1.186	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.018	0.014	14.239	-0.486	-0.486	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.027	-0.010	16.852	0.951	0.951	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.766	-0.894	19.670	-12.522	-12.522	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.009	-0.004	19.710	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.061	-0.028	21.655	0.614	0.614	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.008	0.004	24.190	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.002	0.007	25.167	0.041	0.041	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.024	0.022	25.688	0.210	0.210	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.950	-0.989	25.241	-11.787	-11.787	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.008	-0.006	28.436	0.285	0.285	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.049	-0.050	31.698	0.329	0.329	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.837	-0.899	26.884	-11.364	-11.364	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.052	-0.032	30.416	0.160	0.160	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.039	-0.008	32.509	0.256	0.256	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.002	0.011	34.381	0.223	0.223	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.084	-0.049	35.685	0.222	0.222	0.000	0.000	0.000	0.000
100	A	101	GLN	0	0.010	0.018	37.107	0.068	0.068	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.926	-0.964	40.480	-7.376	-7.376	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.873	0.930	42.561	6.612	6.612	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.003	0.019	39.643	0.034	0.034	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.024	-0.011	43.835	0.152	0.152	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.804	-0.903	46.079	-6.359	-6.359	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.892	-0.962	47.113	-6.496	-6.496	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.855	-0.931	42.941	-7.406	-7.406	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.025	-0.012	42.222	-0.214	-0.214	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.863	0.934	42.570	6.379	6.379	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.011	0.003	40.306	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.031	0.018	37.037	-0.164	-0.164	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.001	-0.015	38.949	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.826	0.907	40.865	6.969	6.969	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.009	0.019	36.172	-0.276	-0.276	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.038	0.023	36.026	-0.157	-0.157	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.024	-0.014	37.528	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.030	-0.037	38.544	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.026	0.015	33.984	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.024	0.001	35.594	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.006	0.000	37.044	0.039	0.039	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.037	0.024	33.126	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.007	0.024	32.957	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.056	-0.058	35.469	0.172	0.172	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.147	-0.080	38.391	0.113	0.113	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.034	-0.016	34.533	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.017	0.009	36.136	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.019	-0.004	31.544	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.036	-0.036	34.515	0.250	0.250	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.018	-0.006	29.187	0.040	0.040	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.861	0.911	32.017	8.831	8.831	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.773	-0.884	28.823	-10.532	-10.532	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.007	0.019	30.955	-0.309	-0.309	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.869	0.935	27.426	11.292	11.292	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.061	0.023	31.385	-0.156	-0.156	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.810	-0.904	26.112	-10.701	-10.701	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.154	-0.071	26.443	-0.837	-0.837	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.051	-0.036	28.225	0.109	0.109	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.046	0.028	24.122	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.001	0.009	28.478	0.442	0.442	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.766	-0.886	27.763	-10.715	-10.715	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.913	-0.970	28.109	-11.172	-11.172	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.086	-0.045	29.814	0.390	0.390	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.012	0.001	32.200	0.267	0.267	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.862	0.937	32.900	8.864	8.864	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.015	-0.002	31.791	-0.279	-0.279	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.816	0.902	27.994	10.998	10.998	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.029	-0.025	28.954	-0.166	-0.166	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.009	0.007	23.972	-0.411	-0.411	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.031	-0.013	26.769	0.270	0.270	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.035	0.011	20.390	-0.183	-0.183	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.000	-0.005	24.411	-0.176	-0.176	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.014	-0.004	21.098	0.127	0.127	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.100	-0.017	25.430	-0.154	-0.154	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.047	0.035	28.237	0.261	0.261	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.901	0.953	27.867	10.128	10.128	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.048	0.023	30.413	0.292	0.292	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.902	0.932	32.450	8.785	8.785	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.004	0.006	34.955	0.172	0.172	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.030	0.010	37.178	-0.216	-0.216	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.924	0.978	39.491	6.936	6.936	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.841	-0.913	38.422	-7.786	-7.786	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.094	-0.047	38.693	0.118	0.118	0.000	0.000	0.000	0.000
163	A	164	HIS	0	0.017	-0.006	32.813	-0.331	-0.331	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.008	-0.002	33.895	0.244	0.244	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.024	0.014	31.680	-0.568	-0.568	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.026	-0.012	28.015	0.140	0.140	0.000	0.000	0.000	0.000
167	A	169	CYS	0	0.037	0.007	29.834	0.114	0.114	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.057	0.032	30.093	0.221	0.221	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.021	-0.053	30.831	0.043	0.043	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.039	-0.014	32.510	0.243	0.243	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.033	0.019	35.878	0.192	0.192	0.000	0.000	0.000	0.000
172	A	174	TYR	0	0.070	0.033	34.686	0.158	0.158	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.033	0.018	35.743	0.016	0.016	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.027	0.017	37.583	0.193	0.193	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.019	0.002	40.284	-0.123	-0.123	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.750	-0.860	41.983	-7.420	-7.420	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.015	-0.015	35.132	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.018	0.004	37.578	-0.176	-0.176	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.075	-0.046	38.583	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.020	-0.014	38.012	0.016	0.016	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.854	0.932	38.875	7.010	7.010	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.006	0.022	38.911	0.093	0.093	0.000	0.000	0.000	0.000
183	A	185	TYR	0	0.091	0.032	39.415	-0.162	-0.162	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.018	-0.015	41.559	0.113	0.113	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.025	0.007	38.210	0.035	0.035	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.084	0.037	39.073	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.870	-0.944	40.270	-6.894	-6.894	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.028	-0.022	38.381	0.056	0.056	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.691	-0.821	36.357	-8.867	-8.867	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.001	-0.004	38.920	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	193	TRP	0	0.004	0.008	40.196	0.175	0.175	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.026	-0.049	36.881	0.027	0.027	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.039	-0.012	38.545	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.060	0.037	40.103	0.077	0.077	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.026	-0.009	39.219	0.099	0.099	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.012	-0.004	35.483	0.030	0.030	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.002	-0.004	39.479	0.035	0.035	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.062	-0.039	42.795	0.124	0.124	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.009	-0.013	38.474	0.072	0.072	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.003	0.010	38.082	0.032	0.032	0.000	0.000	0.000	0.000
201	A	203	MET	0	0.022	0.017	41.602	0.152	0.152	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.122	-0.039	44.422	0.241	0.241	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.105	0.054	41.653	0.076	0.076	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.040	-0.018	41.251	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.020	0.004	37.461	0.051	0.051	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.011	0.009	41.872	0.143	0.143	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.068	-0.053	42.650	0.191	0.191	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.855	-0.942	39.988	-8.066	-8.066	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.900	-0.966	40.851	-6.815	-6.815	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.814	-0.875	39.436	-7.921	-7.921	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.061	-0.017	39.161	-0.201	-0.201	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.118	0.040	36.738	0.061	0.061	0.000	0.000	0.000	0.000
213	A	215	MET	0	-0.012	0.003	39.671	0.023	0.023	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.039	-0.024	42.687	0.128	0.128	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.062	0.030	38.420	0.139	0.139	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.002	-0.014	39.279	0.134	0.134	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.905	0.929	42.365	6.551	6.551	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.801	0.901	45.054	7.067	7.067	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.069	0.052	40.498	0.153	0.153	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.074	-0.029	44.310	0.053	0.053	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.900	0.963	46.744	6.443	6.443	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.033	0.006	48.047	0.138	0.138	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.867	0.940	49.077	5.775	5.775	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.021	0.014	47.927	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.864	-0.918	49.698	-6.066	-6.066	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.010	-0.014	50.128	-0.140	-0.140	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.002	-0.001	49.044	0.144	0.144	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.954	0.967	52.368	5.565	5.565	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.043	-0.034	48.082	0.191	0.191	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.007	0.020	48.834	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.044	0.017	52.687	0.145	0.145	0.000	0.000	0.000	0.000
232	A	234	PRO	0	0.047	-0.001	54.317	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.048	0.025	54.122	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.031	0.021	50.205	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	237	ILE	0	0.007	0.003	50.822	-0.089	-0.089	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.025	-0.008	52.530	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.016	0.004	47.137	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.036	0.011	46.131	-0.097	-0.097	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.014	0.010	48.822	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	242	GLN	0	-0.020	-0.015	50.680	0.044	0.044	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.016	0.010	43.554	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.012	0.001	43.891	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.067	-0.017	47.258	0.179	0.179	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.015	0.009	47.352	-0.142	-0.142	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.905	-0.958	47.765	-6.270	-6.270	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.018	-0.002	45.359	0.014	0.014	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.941	0.974	47.251	6.567	6.567	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.890	0.955	50.135	5.858	5.858	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.722	0.845	43.240	7.151	7.151	0.000	0.000	0.000	0.000
250	A	252	ILE	0	-0.039	-0.016	47.347	0.050	0.050	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.028	0.010	47.206	-0.161	-0.161	0.000	0.000	0.000	0.000
252	A	254	MET	0	0.109	0.045	42.587	0.005	0.005	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.959	0.978	45.717	6.180	6.180	0.000	0.000	0.000	0.000
254	A	256	ASN	0	-0.005	-0.014	48.594	0.091	0.091	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.001	0.019	43.685	0.068	0.068	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.020	-0.020	43.620	0.019	0.019	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.006	-0.016	47.171	-0.056	-0.056	0.000	0.000	0.000	0.000
258	A	260	HIS	0	0.034	0.039	49.814	0.114	0.114	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.032	0.000	51.490	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.028	0.007	45.783	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.016	-0.005	45.526	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.070	-0.043	48.829	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	265	GLN	0	0.019	0.032	51.282	0.098	0.098	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.838	-0.918	50.174	-6.179	-6.179	0.000	0.000	0.000	0.000
265	A	267	TYR	0	-0.098	-0.049	45.230	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.047	-0.030	50.531	0.072	0.072	0.000	0.000	0.000	0.000
267	A	269	TYR	0	0.014	0.007	45.437	0.064	0.064	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.039	0.017	48.382	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.009	0.002	42.373	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.905	-0.952	42.925	-7.279	-7.279	0.000	0.000	0.000	0.000
271	A	273	TRP	0	0.026	0.007	40.220	-0.215	-0.215	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.015	0.006	39.356	-0.279	-0.279	0.000	0.000	0.000	0.000
273	A	275	SER	0	-0.003	-0.012	35.021	0.058	0.058	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.893	0.946	37.227	7.910	7.910	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.029	-0.008	32.240	0.235	0.235	0.000	0.000	0.000	0.000
276	A	278	PRO	0	0.046	0.036	33.927	-0.362	-0.362	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.017	-0.018	28.495	0.016	0.016	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.046	-0.003	34.105	0.091	0.091	0.000	0.000	0.000	0.000
279	A	281	HIS	0	0.033	0.004	36.437	-0.062	-0.062	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.006	0.004	30.744	-0.192	-0.192	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.750	-0.875	32.242	-9.421	-9.421	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.839	-0.927	32.812	-8.968	-8.968	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.886	-0.932	33.267	-9.305	-9.305	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.045	-0.031	28.886	-0.400	-0.400	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.019	0.017	28.829	-0.442	-0.442	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.042	-0.025	30.391	-0.110	-0.110	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.809	-0.904	26.778	-11.711	-11.711	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.004	-0.011	23.711	-0.431	-0.431	0.000	0.000	0.000	0.000
289	A	291	SER	0	-0.007	0.002	26.508	-0.180	-0.180	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.005	0.002	27.926	0.062	0.062	0.000	0.000	0.000	0.000
291	A	293	HIS	0	-0.050	-0.034	20.195	0.111	0.111	0.000	0.000	0.000	0.000
292	A	294	HIS	0	-0.086	-0.048	22.367	-0.577	-0.577	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.902	0.962	25.751	11.280	11.280	0.000	0.000	0.000	0.000
294	A	296	ASN	0	0.001	-0.008	27.948	0.312	0.312	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.036	0.006	30.836	0.052	0.052	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.943	0.972	32.857	8.823	8.823	0.000	0.000	0.000	0.000
297	A	299	GLN	0	0.009	0.013	33.627	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	300	THR	0	0.003	0.000	30.039	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.043	0.001	25.774	-0.359	-0.359	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.877	-0.955	29.328	-9.447	-9.447	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.878	-0.940	30.928	-9.526	-9.526	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.051	-0.029	24.672	-0.206	-0.206	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.029	-0.022	26.402	-0.453	-0.453	0.000	0.000	0.000	0.000
304	A	306	SER	0	0.013	-0.007	27.278	-0.170	-0.170	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.062	-0.009	25.523	0.103	0.103	0.000	0.000	0.000	0.000
306	A	308	TRP	0	-0.069	-0.021	25.570	-0.208	-0.208	0.000	0.000	0.000	0.000
307	A	309	GLN	0	0.004	-0.005	21.592	0.002	0.002	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.047	-0.028	20.349	-0.603	-0.603	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.766	-0.894	17.624	-16.182	-16.182	0.000	0.000	0.000	0.000
310	A	312	HIS	0	0.008	-0.012	15.682	-0.169	-0.169	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.001	0.023	17.577	0.215	0.215	0.000	0.000	0.000	0.000
312	A	314	THR	0	0.028	0.029	21.241	0.647	0.647	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.031	0.009	18.448	0.461	0.461	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.032	-0.015	19.378	0.189	0.189	0.000	0.000	0.000	0.000
315	A	317	TYR	0	0.055	0.033	21.397	0.548	0.548	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.013	-0.006	23.455	0.494	0.494	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.011	-0.004	19.181	0.395	0.395	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.042	-0.018	23.639	0.332	0.332	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.013	0.001	26.178	0.445	0.445	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.021	-0.016	25.917	0.416	0.416	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.812	0.900	23.291	13.505	13.505	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.817	0.891	28.194	9.581	9.581	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.044	-0.014	31.054	0.331	0.331	0.000	0.000	0.000	0.000
324	A	326	ARG	1	0.861	0.945	24.895	12.428	12.428	0.000	0.000	0.000	0.000
325	A	327	GLY	0	-0.005	0.016	31.688	0.183	0.183	0.000	0.000	0.000	0.000
326	A	328	LYS	1	0.881	0.942	28.510	10.832	10.832	0.000	0.000	0.000	0.000
327	A	329	PRO	0	-0.008	-0.019	29.706	0.100	0.100	0.000	0.000	0.000	0.000
328	A	330	VAL	0	0.036	0.020	28.880	-0.447	-0.447	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.934	0.968	27.281	10.522	10.522	0.000	0.000	0.000	0.000
330	A	332	LEU	0	-0.016	-0.010	21.982	-0.520	-0.520	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.872	0.934	18.220	16.373	16.373	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.033	0.011	21.264	-0.483	-0.483	0.000	0.000	0.000	0.000
333	A	335	SER	0	0.009	0.001	21.761	0.454	0.454	0.000	0.000	0.000	0.000

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