FMO DATABASE

FMODB ID: YZ4L2

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	OptAll
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	-5457895.186094
FMO2-HF: Nuclear repulsion	5320724.028357
FMO2-HF: Total energy	-137171.157737
FMO2-MP2: Total energy	-137565.646712

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.
-90.449	-91.4	32.493	-16.911	-14.631	-0.17

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 : 0.891 / q_NPA : 0.919

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	0.040	0.014	2.343	1.757	5.914	1.199	-1.948	-3.408	0.004
4	A	5	ASP	-1	-0.784	-0.865	1.777	-158.997	-164.867	31.250	-14.783	-10.596	-0.173
5	A	6	GLU	-1	-0.824	-0.873	4.540	-23.581	-23.290	-0.001	-0.066	-0.224	0.000
6	A	7	LEU	0	0.025	0.004	7.191	3.274	3.274	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.001	-0.018	3.165	1.847	2.318	0.045	-0.114	-0.403	-0.001
8	A	9	LYS	1	0.798	0.916	7.249	33.125	33.125	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.050	-0.044	9.738	3.216	3.216	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.033	-0.039	10.665	2.753	2.753	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.818	-0.889	9.830	-23.319	-23.319	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.034	-0.031	7.428	1.647	1.647	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.004	0.004	11.137	1.218	1.218	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.826	-0.916	13.272	-18.277	-18.277	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.122	-0.089	14.504	-0.997	-0.997	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.046	0.026	15.930	0.624	0.624	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.085	0.042	18.146	0.861	0.861	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.047	-0.032	17.004	-0.934	-0.934	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.035	0.030	17.967	-0.463	-0.463	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.009	-0.001	20.625	0.242	0.242	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.008	-0.026	19.370	-0.280	-0.280	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.003	-0.006	16.149	-0.567	-0.567	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.929	1.001	11.809	21.481	21.481	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.028	-0.001	15.083	-0.588	-0.588	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.813	0.911	10.528	24.729	24.729	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.075	0.056	14.742	0.463	0.463	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.048	-0.024	12.967	-1.760	-1.760	0.000	0.000	0.000	0.000
28	A	29	CYS	0	0.010	0.029	14.456	1.573	1.573	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.053	0.037	14.646	-0.979	-0.979	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.020	0.017	11.321	1.354	1.354	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.014	0.000	15.866	0.841	0.841	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.020	-0.015	18.775	1.052	1.052	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.012	-0.013	19.491	0.792	0.792	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.824	-0.887	20.598	-12.318	-12.318	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.022	0.000	17.878	-0.966	-0.966	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.029	-0.022	15.998	0.558	0.558	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.034	0.022	17.357	-0.619	-0.619	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.011	-0.015	11.987	-0.452	-0.452	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.930	0.982	15.046	13.783	13.783	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.035	-0.020	9.733	-1.310	-1.310	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.007	-0.001	12.283	1.273	1.273	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.774	-0.877	9.758	-23.874	-23.874	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.808	0.885	11.233	21.961	21.961	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.013	-0.014	10.309	0.918	0.918	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.041	-0.034	13.124	1.033	1.033	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.029	-0.012	15.268	0.877	0.877	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.026	0.016	17.172	0.732	0.732	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.014	-0.006	18.878	0.065	0.065	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.782	-0.875	21.436	-10.992	-10.992	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.000	0.020	16.100	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.008	-0.012	19.625	-0.140	-0.140	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.815	0.897	22.562	11.214	11.214	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.032	0.017	18.163	0.119	0.119	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.868	0.918	16.115	16.039	16.039	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.012	-0.006	21.686	0.232	0.232	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.883	-0.945	23.714	-10.874	-10.874	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.027	-0.016	18.305	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.827	-0.897	22.692	-12.963	-12.963	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.006	0.017	25.485	0.329	0.329	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.002	-0.007	22.514	0.184	0.184	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.803	0.883	21.549	13.673	13.673	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.087	-0.029	25.909	0.351	0.351	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.030	-0.006	28.797	0.467	0.467	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.838	0.907	29.134	9.987	9.987	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.007	0.013	31.460	0.173	0.173	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.018	0.018	32.224	-0.451	-0.451	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.035	-0.029	33.161	0.174	0.174	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.020	-0.011	28.257	0.051	0.051	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.041	0.004	24.390	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.016	0.012	25.086	0.272	0.272	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.000	0.003	19.665	-0.624	-0.624	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.022	0.003	19.677	0.590	0.590	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.002	0.018	14.406	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.019	-0.001	16.277	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.004	0.003	9.932	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.776	-0.860	12.038	-17.857	-17.857	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.030	-0.007	5.717	0.568	0.568	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.007	0.006	6.120	2.356	2.356	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.021	-0.030	5.491	4.319	4.319	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.821	0.921	6.468	29.894	29.894	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.028	0.008	9.506	0.537	0.537	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.027	-0.016	6.381	-0.602	-0.602	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.019	0.015	12.596	0.786	0.786	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.009	0.005	14.354	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.012	-0.011	16.912	0.709	0.709	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.777	-0.895	20.223	-11.900	-11.900	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.027	0.016	20.662	0.062	0.062	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.060	-0.025	22.404	0.541	0.541	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.012	-0.018	25.568	0.018	0.018	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.012	0.008	26.683	0.092	0.092	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.005	0.015	26.872	0.231	0.231	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.939	-1.000	26.929	-10.960	-10.960	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.039	-0.015	29.475	0.259	0.259	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.014	-0.034	32.624	0.275	0.275	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.833	-0.888	28.560	-10.592	-10.592	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.026	-0.014	32.047	0.292	0.292	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.031	-0.016	33.958	0.220	0.220	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.002	0.002	35.670	0.229	0.229	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.105	-0.052	36.532	0.156	0.156	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.042	-0.013	38.057	0.133	0.133	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.929	-0.965	41.508	-7.067	-7.067	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.870	0.934	43.446	6.450	6.450	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.025	0.009	40.999	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.032	-0.056	45.163	0.140	0.140	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.738	-0.807	47.279	-6.166	-6.166	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.836	-0.924	47.958	-6.348	-6.348	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.768	-0.848	44.220	-7.116	-7.116	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.037	-0.033	43.397	-0.174	-0.174	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.711	0.826	43.540	6.157	6.157	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.003	0.003	41.472	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.023	0.029	37.992	-0.194	-0.194	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.009	-0.013	39.594	-0.144	-0.144	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.821	0.897	41.203	6.751	6.751	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.021	0.011	37.063	-0.261	-0.261	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.022	0.018	36.270	-0.159	-0.159	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.025	-0.023	37.753	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.036	-0.038	38.813	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.030	0.013	34.027	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.002	-0.008	35.715	-0.112	-0.112	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.012	-0.004	37.116	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.004	0.008	32.808	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.019	0.017	32.686	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.065	-0.060	35.308	0.167	0.167	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.116	-0.060	38.231	0.073	0.073	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.020	-0.003	34.629	-0.105	-0.105	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.005	0.016	35.835	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.022	-0.004	31.651	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.014	-0.012	34.421	0.263	0.263	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.056	-0.019	29.150	0.034	0.034	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.837	0.896	32.035	8.831	8.831	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.713	-0.842	29.028	-10.168	-10.168	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.003	0.019	31.381	-0.251	-0.251	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.797	0.882	27.967	10.715	10.715	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.048	0.022	31.690	-0.193	-0.193	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.762	-0.882	26.844	-10.283	-10.283	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.140	-0.077	26.788	-0.848	-0.848	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.058	-0.037	28.563	0.117	0.117	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.059	0.039	24.485	0.072	0.072	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.046	0.017	29.080	0.415	0.415	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.778	-0.890	28.777	-10.241	-10.241	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.783	-0.880	28.721	-10.732	-10.732	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.121	-0.070	30.651	0.432	0.432	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.007	0.012	33.448	0.388	0.388	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.785	0.886	33.678	8.832	8.832	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.017	0.018	32.504	-0.294	-0.294	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.778	0.870	28.582	10.567	10.567	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.005	0.001	29.151	-0.218	-0.218	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.004	-0.004	24.014	-0.317	-0.317	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.025	-0.004	27.037	0.173	0.173	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.033	0.006	20.680	-0.257	-0.257	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.006	-0.010	24.641	-0.198	-0.198	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.002	-0.001	21.157	0.107	0.107	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.079	-0.010	25.640	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.050	0.047	28.358	0.266	0.266	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.834	0.903	26.140	10.394	10.394	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.059	0.026	30.340	0.279	0.279	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.904	0.944	32.359	8.604	8.604	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.039	0.034	34.898	0.197	0.197	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.026	-0.017	37.080	-0.139	-0.139	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.880	0.934	39.059	7.146	7.146	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.801	-0.887	38.403	-7.524	-7.524	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.057	-0.031	38.876	0.016	0.016	0.000	0.000	0.000	0.000
163	A	164	HIS	0	0.013	0.004	33.422	-0.368	-0.368	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.021	-0.016	33.517	0.271	0.271	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.005	0.009	31.622	-0.497	-0.497	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.036	-0.030	28.580	0.189	0.189	0.000	0.000	0.000	0.000
167	A	169	CYS	0	0.015	0.001	30.148	0.116	0.116	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.068	0.035	30.738	0.207	0.207	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.004	-0.023	31.137	0.043	0.043	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.056	-0.020	33.154	0.226	0.226	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.035	0.007	36.303	0.178	0.178	0.000	0.000	0.000	0.000
172	A	174	TYR	0	0.087	0.041	35.125	0.196	0.196	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.020	0.011	35.917	0.062	0.062	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.051	0.032	37.767	0.181	0.181	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.030	0.008	40.656	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.760	-0.869	42.041	-7.287	-7.287	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.029	-0.018	35.403	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.020	0.009	37.709	-0.203	-0.203	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.016	0.007	38.937	0.016	0.016	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.033	-0.009	37.844	0.073	0.073	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.830	0.906	38.763	7.023	7.023	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.013	0.011	38.549	0.097	0.097	0.000	0.000	0.000	0.000
183	A	185	TYR	0	0.041	0.018	39.084	-0.188	-0.188	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.016	-0.022	41.357	0.083	0.083	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.061	0.027	38.653	0.076	0.076	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.069	0.044	39.009	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.834	-0.912	40.217	-6.709	-6.709	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.023	-0.004	38.874	0.110	0.110	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.703	-0.838	36.315	-8.565	-8.565	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.004	0.003	38.817	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	193	TRP	0	0.010	0.015	40.655	0.156	0.156	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.037	-0.042	37.137	0.023	0.023	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.040	-0.009	38.877	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.056	0.023	40.328	0.066	0.066	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.054	-0.016	39.813	0.110	0.110	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.002	-0.001	35.760	0.024	0.024	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.003	0.007	39.943	0.032	0.032	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.021	-0.035	43.336	0.104	0.104	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.003	-0.010	38.869	0.069	0.069	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.010	0.001	38.702	0.029	0.029	0.000	0.000	0.000	0.000
201	A	203	MET	0	0.021	0.021	42.425	0.124	0.124	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.117	-0.041	45.359	0.230	0.230	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.107	0.051	42.956	0.106	0.106	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.055	-0.019	42.159	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.029	0.004	38.245	0.038	0.038	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.039	0.000	42.668	0.133	0.133	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.039	-0.048	43.118	0.180	0.180	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.806	-0.917	40.782	-7.806	-7.806	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.875	-0.936	41.503	-6.580	-6.580	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.847	-0.892	39.906	-7.587	-7.587	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.063	-0.027	39.807	-0.212	-0.212	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.093	0.027	36.608	0.105	0.105	0.000	0.000	0.000	0.000
213	A	215	MET	0	0.000	0.001	39.791	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.023	-0.009	42.727	0.150	0.150	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.041	0.030	38.872	0.127	0.127	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.012	-0.002	39.603	0.148	0.148	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.915	0.943	42.709	6.464	6.464	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.802	0.894	45.432	6.865	6.865	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.068	0.042	40.710	0.141	0.141	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.079	-0.039	44.667	0.057	0.057	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.850	0.928	46.945	6.269	6.269	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.020	0.005	48.565	0.128	0.128	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.847	0.933	49.626	5.799	5.799	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.038	0.023	48.547	-0.064	-0.064	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.871	-0.924	50.481	-5.880	-5.880	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.007	-0.004	51.180	-0.117	-0.117	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.023	0.017	50.073	0.138	0.138	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.935	0.956	53.414	5.311	5.311	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.036	-0.024	49.110	0.178	0.178	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.008	0.013	49.699	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.015	-0.024	53.564	0.147	0.147	0.000	0.000	0.000	0.000
232	A	234	PRO	0	0.047	-0.004	55.099	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.016	0.020	54.544	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.024	-0.009	51.028	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.019	-0.004	51.302	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.020	-0.001	53.208	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.020	0.005	47.309	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.041	0.017	46.854	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.025	-0.012	49.387	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.004	0.004	51.306	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.024	0.002	43.623	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.039	-0.006	44.251	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.055	-0.022	47.605	0.155	0.155	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.026	0.008	47.686	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.858	-0.922	47.596	-6.163	-6.163	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.027	0.000	45.510	0.027	0.027	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.845	0.907	46.999	6.562	6.562	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.848	0.920	50.433	5.865	5.865	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.709	0.836	43.335	6.982	6.982	0.000	0.000	0.000	0.000
250	A	252	ILE	0	-0.025	-0.008	47.456	0.049	0.049	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.022	0.004	47.142	-0.157	-0.157	0.000	0.000	0.000	0.000
252	A	254	MET	0	0.062	0.032	42.217	0.023	0.023	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.964	0.978	45.380	6.025	6.025	0.000	0.000	0.000	0.000
254	A	256	ASN	0	-0.001	-0.005	48.168	0.015	0.015	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.013	0.012	44.065	0.081	0.081	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.001	0.001	43.344	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.020	-0.010	47.107	-0.070	-0.070	0.000	0.000	0.000	0.000
258	A	260	HIS	0	0.024	0.027	50.029	0.101	0.101	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.026	-0.004	51.748	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.018	0.004	45.904	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.009	0.004	45.622	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.042	-0.007	48.983	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	265	GLN	0	-0.031	-0.009	51.614	0.091	0.091	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.810	-0.883	50.678	-6.062	-6.062	0.000	0.000	0.000	0.000
265	A	267	TYR	0	-0.031	-0.026	45.752	-0.115	-0.115	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.066	-0.032	51.394	0.091	0.091	0.000	0.000	0.000	0.000
267	A	269	TYR	0	0.000	-0.005	45.693	0.069	0.069	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.033	0.014	48.621	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.002	0.007	42.537	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.804	-0.891	43.115	-7.182	-7.182	0.000	0.000	0.000	0.000
271	A	273	TRP	0	0.044	0.020	40.453	-0.235	-0.235	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.040	0.004	39.409	-0.221	-0.221	0.000	0.000	0.000	0.000
273	A	275	SER	0	0.009	-0.008	35.146	0.014	0.014	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.853	0.905	37.894	7.691	7.691	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.022	-0.010	32.530	0.103	0.103	0.000	0.000	0.000	0.000
276	A	278	PRO	0	0.044	0.034	34.122	-0.353	-0.353	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.037	0.003	28.582	0.045	0.045	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.049	-0.017	34.038	0.048	0.048	0.000	0.000	0.000	0.000
279	A	281	HIS	0	0.023	0.007	36.435	0.000	0.000	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.008	0.005	30.949	-0.224	-0.224	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.733	-0.854	32.305	-9.223	-9.223	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.760	-0.867	32.961	-8.916	-8.916	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.841	-0.897	33.177	-9.271	-9.271	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.088	-0.042	28.909	-0.365	-0.365	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.013	0.007	29.027	-0.457	-0.457	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.039	-0.035	30.459	-0.185	-0.185	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.748	-0.853	27.086	-11.501	-11.501	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.007	-0.016	24.047	-0.476	-0.476	0.000	0.000	0.000	0.000
289	A	291	SER	0	-0.008	-0.013	26.514	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.020	-0.007	28.114	0.003	0.003	0.000	0.000	0.000	0.000
291	A	293	HIS	0	-0.046	-0.025	20.010	0.152	0.152	0.000	0.000	0.000	0.000
292	A	294	HIS	0	-0.059	-0.045	22.638	-0.821	-0.821	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.886	0.953	25.219	11.732	11.732	0.000	0.000	0.000	0.000
294	A	296	ASN	0	0.006	-0.010	27.835	0.370	0.370	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.021	0.006	30.371	0.230	0.230	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.835	0.876	32.773	8.652	8.652	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.031	-0.013	33.464	0.005	0.005	0.000	0.000	0.000	0.000
298	A	300	THR	0	0.033	0.013	29.992	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.041	0.020	25.631	-0.458	-0.458	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.827	-0.918	29.498	-9.457	-9.457	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.842	-0.905	31.548	-9.658	-9.658	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.046	-0.026	24.358	-0.204	-0.204	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.017	-0.015	26.807	-0.420	-0.420	0.000	0.000	0.000	0.000
304	A	306	SER	0	-0.012	-0.029	27.882	-0.039	-0.039	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.064	-0.020	25.577	0.155	0.155	0.000	0.000	0.000	0.000
306	A	308	TRP	0	-0.038	-0.017	26.024	-0.200	-0.200	0.000	0.000	0.000	0.000
307	A	309	GLN	0	-0.053	-0.036	21.497	0.116	0.116	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.022	-0.027	20.633	-0.467	-0.467	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.779	-0.855	18.060	-16.086	-16.086	0.000	0.000	0.000	0.000
310	A	312	HIS	0	0.040	0.016	15.986	0.016	0.016	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.009	0.030	17.887	0.228	0.228	0.000	0.000	0.000	0.000
312	A	314	THR	0	0.024	-0.012	21.552	0.668	0.668	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.007	0.002	18.853	0.483	0.483	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.019	-0.028	19.736	0.232	0.232	0.000	0.000	0.000	0.000
315	A	317	TYR	0	0.020	0.022	21.726	0.555	0.555	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.014	-0.005	23.688	0.492	0.492	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.018	0.000	19.613	0.348	0.348	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.032	-0.010	24.124	0.359	0.359	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.048	0.008	26.696	0.445	0.445	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.019	-0.004	26.165	0.403	0.403	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.795	0.890	24.299	13.072	13.072	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.789	0.876	28.945	9.424	9.424	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.031	-0.010	31.474	0.342	0.342	0.000	0.000	0.000	0.000
324	A	326	ARG	1	0.787	0.879	25.595	11.880	11.880	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.008	0.013	32.325	0.100	0.100	0.000	0.000	0.000	0.000
326	A	328	LYS	1	0.886	0.942	29.606	10.302	10.302	0.000	0.000	0.000	0.000
327	A	329	PRO	0	0.003	-0.013	30.540	0.009	0.009	0.000	0.000	0.000	0.000
328	A	330	VAL	0	0.047	0.029	29.420	-0.448	-0.448	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.802	0.885	27.480	10.656	10.656	0.000	0.000	0.000	0.000
330	A	332	LEU	0	0.000	0.004	22.201	-0.423	-0.423	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.789	0.888	17.057	17.624	17.624	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.028	0.006	20.884	-0.494	-0.494	0.000	0.000	0.000	0.000
333	A	335	SER	0	0.000	0.002	21.634	0.398	0.398	0.000	0.000	0.000	0.000

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