FMO DATABASE

FMODB ID: YZ4K2

Calculation Name: 5DE2-A-Xray372

Preferred Name: Serine/threonine-protein kinase NEK7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5DE2

Chain ID: A

ChEMBL ID: CHEMBL4849

UniProt ID: Q8TDX7

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3736461.632412
FMO2-HF: Nuclear repulsion	3626434.074339
FMO2-HF: Total energy	-110027.558072
FMO2-MP2: Total energy	-110340.681163

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:20:LYS)

Summations of interaction energy for fragment #1(A:20: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.
-93.277	-98.803	31.733	-14.779	-11.426	-0.152

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.891

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	22	LEU	0	0.022	0.011	3.822	-3.748	-1.764	-0.009	-0.991	-0.984	0.004
4	A	23	ARG	1	0.860	0.910	3.577	48.436	48.730	0.001	-0.034	-0.260	0.000
5	A	24	PRO	0	0.035	0.008	8.137	-0.288	-0.288	0.000	0.000	0.000	0.000
6	A	25	ASP	-1	-0.878	-0.930	10.962	-23.265	-23.265	0.000	0.000	0.000	0.000
7	A	26	MET	0	0.005	0.018	8.274	-0.729	-0.729	0.000	0.000	0.000	0.000
8	A	27	GLY	0	0.034	0.020	11.508	0.425	0.425	0.000	0.000	0.000	0.000
9	A	28	TYR	0	-0.072	-0.077	11.077	-2.210	-2.210	0.000	0.000	0.000	0.000
10	A	29	ASN	0	-0.066	-0.041	10.400	-0.558	-0.558	0.000	0.000	0.000	0.000
11	A	30	THR	0	0.010	-0.026	4.519	-2.305	-2.212	-0.001	-0.003	-0.089	0.000
12	A	31	LEU	0	-0.023	-0.025	3.320	4.234	4.795	0.025	-0.135	-0.452	-0.001
13	A	32	ALA	0	-0.049	-0.015	2.514	0.146	1.061	1.036	-0.498	-1.453	-0.001
14	A	33	ASN	0	-0.003	-0.001	3.768	2.822	2.813	0.010	0.081	-0.082	0.000
15	A	34	PHE	0	-0.021	-0.003	6.475	4.728	4.728	0.000	0.000	0.000	0.000
16	A	35	ARG	1	0.914	0.962	7.192	17.090	17.090	0.000	0.000	0.000	0.000
17	A	36	ILE	0	0.019	-0.003	7.391	2.535	2.535	0.000	0.000	0.000	0.000
18	A	37	GLU	-1	-0.838	-0.905	10.623	-17.226	-17.226	0.000	0.000	0.000	0.000
19	A	38	LYS	1	0.862	0.918	14.193	17.739	17.739	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.835	0.922	14.109	19.756	19.756	0.000	0.000	0.000	0.000
21	A	40	ILE	0	-0.043	-0.030	17.014	0.847	0.847	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.035	0.026	18.525	0.887	0.887	0.000	0.000	0.000	0.000
23	A	42	ARG	1	0.873	0.921	17.870	15.005	15.005	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.050	0.046	19.198	0.969	0.969	0.000	0.000	0.000	0.000
25	A	44	GLN	0	-0.025	-0.013	19.762	-0.857	-0.857	0.000	0.000	0.000	0.000
26	A	45	PHE	0	0.016	0.016	18.409	0.096	0.096	0.000	0.000	0.000	0.000
27	A	46	SER	0	0.010	0.003	15.250	-0.854	-0.854	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.807	-0.866	13.102	-17.657	-17.657	0.000	0.000	0.000	0.000
29	A	48	VAL	0	0.009	-0.001	14.270	-0.962	-0.962	0.000	0.000	0.000	0.000
30	A	49	TYR	0	0.038	0.002	11.575	1.152	1.152	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.856	0.921	14.705	15.838	15.838	0.000	0.000	0.000	0.000
32	A	51	ALA	0	-0.004	-0.015	11.308	-1.140	-1.140	0.000	0.000	0.000	0.000
33	A	52	ALA	0	-0.003	0.005	12.242	1.727	1.727	0.000	0.000	0.000	0.000
34	A	53	CYS	0	-0.023	0.012	11.281	-2.676	-2.676	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.006	-0.032	7.386	1.544	1.544	0.000	0.000	0.000	0.000
36	A	55	LEU	0	-0.057	-0.020	10.082	0.661	0.661	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.764	-0.871	12.985	-17.452	-17.452	0.000	0.000	0.000	0.000
38	A	57	GLY	0	0.001	0.016	14.828	0.995	0.995	0.000	0.000	0.000	0.000
39	A	58	VAL	0	-0.031	-0.010	16.197	0.582	0.582	0.000	0.000	0.000	0.000
40	A	59	PRO	0	-0.051	-0.020	15.820	-1.310	-1.310	0.000	0.000	0.000	0.000
41	A	60	VAL	0	0.002	-0.010	13.699	0.662	0.662	0.000	0.000	0.000	0.000
42	A	61	ALA	0	-0.007	-0.004	16.096	-0.271	-0.271	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.007	-0.007	8.537	-0.716	-0.716	0.000	0.000	0.000	0.000
44	A	63	LYS	1	0.832	0.909	13.111	16.634	16.634	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.857	0.929	5.145	43.826	43.826	0.000	0.000	0.000	0.000
46	A	65	VAL	0	0.032	0.003	11.538	1.917	1.917	0.000	0.000	0.000	0.000
47	A	66	GLN	0	0.036	0.018	11.881	0.074	0.074	0.000	0.000	0.000	0.000
48	A	67	ILE	0	-0.031	-0.035	13.149	1.415	1.415	0.000	0.000	0.000	0.000
49	A	68	PHE	0	-0.035	-0.012	11.916	1.520	1.520	0.000	0.000	0.000	0.000
50	A	69	ASP	-1	-0.840	-0.925	12.848	-22.080	-22.080	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.032	-0.007	16.041	0.966	0.966	0.000	0.000	0.000	0.000
52	A	71	MET	0	-0.038	-0.007	18.464	0.640	0.640	0.000	0.000	0.000	0.000
53	A	72	ASP	-1	-0.767	-0.869	19.738	-13.171	-13.171	0.000	0.000	0.000	0.000
54	A	73	ALA	0	0.000	-0.011	21.551	-0.480	-0.480	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.821	0.888	22.593	11.130	11.130	0.000	0.000	0.000	0.000
56	A	75	ALA	0	0.028	0.005	22.692	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.881	0.939	17.252	16.481	16.481	0.000	0.000	0.000	0.000
58	A	77	ALA	0	0.002	0.001	19.884	-0.506	-0.506	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.790	-0.879	22.169	-11.924	-11.924	0.000	0.000	0.000	0.000
60	A	79	CYS	0	-0.042	-0.009	18.182	-0.183	-0.183	0.000	0.000	0.000	0.000
61	A	80	ILE	0	0.020	-0.004	16.743	-0.252	-0.252	0.000	0.000	0.000	0.000
62	A	81	LYS	1	0.803	0.896	19.405	14.646	14.646	0.000	0.000	0.000	0.000
63	A	82	GLU	-1	-0.790	-0.879	22.567	-11.867	-11.867	0.000	0.000	0.000	0.000
64	A	83	ILE	0	-0.004	-0.007	16.765	0.062	0.062	0.000	0.000	0.000	0.000
65	A	84	ASP	-1	-0.802	-0.895	19.710	-16.008	-16.008	0.000	0.000	0.000	0.000
66	A	85	LEU	0	-0.016	0.011	21.514	0.382	0.382	0.000	0.000	0.000	0.000
67	A	86	LEU	0	0.005	-0.010	21.636	0.216	0.216	0.000	0.000	0.000	0.000
68	A	87	LYS	1	0.846	0.933	17.354	17.499	17.499	0.000	0.000	0.000	0.000
69	A	88	GLN	0	-0.034	-0.024	21.111	0.477	0.477	0.000	0.000	0.000	0.000
70	A	89	LEU	0	-0.047	0.007	24.487	0.679	0.679	0.000	0.000	0.000	0.000
71	A	90	ASN	0	-0.031	-0.038	25.048	-0.900	-0.900	0.000	0.000	0.000	0.000
72	A	91	HIS	0	0.059	0.030	27.479	0.155	0.155	0.000	0.000	0.000	0.000
73	A	92	PRO	0	0.035	0.021	28.855	-0.375	-0.375	0.000	0.000	0.000	0.000
74	A	93	ASN	0	-0.048	-0.042	29.913	0.035	0.035	0.000	0.000	0.000	0.000
75	A	94	VAL	0	-0.003	0.006	25.569	0.078	0.078	0.000	0.000	0.000	0.000
76	A	95	ILE	0	-0.040	-0.015	21.398	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	96	LYS	1	0.821	0.909	21.815	13.857	13.857	0.000	0.000	0.000	0.000
78	A	97	PHE	0	0.033	0.015	18.380	-0.827	-0.827	0.000	0.000	0.000	0.000
79	A	98	TYR	0	0.014	0.002	16.602	0.689	0.689	0.000	0.000	0.000	0.000
80	A	99	ALA	0	0.033	0.021	13.120	0.064	0.064	0.000	0.000	0.000	0.000
81	A	100	SER	0	-0.034	-0.039	13.263	0.526	0.526	0.000	0.000	0.000	0.000
82	A	101	PHE	0	0.016	0.034	5.983	1.370	1.370	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.022	0.009	8.984	-0.344	-0.344	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.764	-0.859	3.480	-64.534	-64.070	0.006	-0.148	-0.321	-0.001
85	A	104	ASP	-1	-0.813	-0.891	1.710	-146.760	-156.721	30.666	-12.977	-7.728	-0.153
86	A	105	ASN	0	-0.010	-0.006	4.500	5.004	5.137	-0.001	-0.074	-0.057	0.000
87	A	106	GLU	-1	-0.814	-0.879	7.642	-29.984	-29.984	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.012	-0.011	8.966	-1.947	-1.947	0.000	0.000	0.000	0.000
89	A	108	ASN	0	-0.014	-0.010	6.576	0.739	0.739	0.000	0.000	0.000	0.000
90	A	109	ILE	0	-0.003	-0.015	10.093	1.273	1.273	0.000	0.000	0.000	0.000
91	A	110	VAL	0	-0.013	0.018	11.504	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	111	LEU	0	-0.018	-0.014	13.978	1.231	1.231	0.000	0.000	0.000	0.000
93	A	112	GLU	-1	-0.762	-0.865	17.518	-13.321	-13.321	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.018	-0.010	18.774	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	114	ALA	0	-0.008	-0.016	21.258	0.580	0.580	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.803	-0.876	22.953	-13.192	-13.192	0.000	0.000	0.000	0.000
97	A	116	ALA	0	-0.015	-0.013	24.904	0.394	0.394	0.000	0.000	0.000	0.000
98	A	117	GLY	0	0.011	-0.002	28.375	0.412	0.412	0.000	0.000	0.000	0.000
99	A	118	ASP	-1	-0.779	-0.863	29.146	-10.829	-10.829	0.000	0.000	0.000	0.000
100	A	119	LEU	0	0.065	0.027	31.164	0.307	0.307	0.000	0.000	0.000	0.000
101	A	120	SER	0	0.009	0.008	32.488	0.456	0.456	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.797	0.888	27.717	11.252	11.252	0.000	0.000	0.000	0.000
103	A	122	MET	0	-0.020	0.001	34.234	0.316	0.316	0.000	0.000	0.000	0.000
104	A	123	ILE	0	0.032	0.020	37.093	0.271	0.271	0.000	0.000	0.000	0.000
105	A	124	LYS	1	0.889	0.943	36.220	8.841	8.841	0.000	0.000	0.000	0.000
106	A	125	HIS	0	-0.010	0.007	38.103	0.147	0.147	0.000	0.000	0.000	0.000
107	A	126	PHE	0	-0.001	-0.013	39.825	0.218	0.218	0.000	0.000	0.000	0.000
108	A	127	LYS	1	0.865	0.927	42.174	7.502	7.502	0.000	0.000	0.000	0.000
109	A	128	LYS	1	0.922	0.959	38.533	8.241	8.241	0.000	0.000	0.000	0.000
110	A	129	GLN	0	-0.044	-0.015	43.472	0.160	0.160	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.923	0.961	45.841	6.612	6.612	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.931	0.981	45.875	7.026	7.026	0.000	0.000	0.000	0.000
113	A	132	LEU	0	0.063	0.041	46.187	-0.175	-0.175	0.000	0.000	0.000	0.000
114	A	133	ILE	0	-0.012	-0.003	41.050	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	134	PRO	0	0.033	0.015	45.398	0.060	0.060	0.000	0.000	0.000	0.000
116	A	135	GLU	-1	-0.634	-0.773	46.371	-6.643	-6.643	0.000	0.000	0.000	0.000
117	A	136	ARG	1	0.908	0.952	46.401	6.415	6.415	0.000	0.000	0.000	0.000
118	A	137	THR	0	-0.066	-0.040	42.075	-0.106	-0.106	0.000	0.000	0.000	0.000
119	A	138	VAL	0	0.015	0.010	42.168	-0.231	-0.231	0.000	0.000	0.000	0.000
120	A	139	TRP	0	0.046	0.000	41.644	-0.347	-0.347	0.000	0.000	0.000	0.000
121	A	140	LYS	1	0.948	0.993	39.939	7.834	7.834	0.000	0.000	0.000	0.000
122	A	141	TYR	0	-0.033	-0.017	36.424	-0.114	-0.114	0.000	0.000	0.000	0.000
123	A	142	PHE	0	0.071	0.021	37.309	-0.248	-0.248	0.000	0.000	0.000	0.000
124	A	143	VAL	0	0.037	0.017	38.735	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	144	GLN	0	-0.001	0.002	35.103	-0.342	-0.342	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.000	0.006	33.050	-0.251	-0.251	0.000	0.000	0.000	0.000
127	A	146	CYS	0	-0.040	-0.014	34.800	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	147	SER	0	0.013	0.013	35.766	-0.147	-0.147	0.000	0.000	0.000	0.000
129	A	148	ALA	0	-0.007	-0.004	30.937	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	149	LEU	0	0.008	-0.001	31.921	-0.262	-0.262	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.815	-0.901	33.687	-8.247	-8.247	0.000	0.000	0.000	0.000
132	A	151	HIS	0	0.014	0.032	29.578	-0.364	-0.364	0.000	0.000	0.000	0.000
133	A	152	MET	0	-0.031	-0.007	27.156	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	153	HIS	0	-0.010	-0.021	31.161	0.160	0.160	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.078	-0.051	34.300	0.051	0.051	0.000	0.000	0.000	0.000
136	A	155	ARG	1	0.858	0.922	27.549	11.059	11.059	0.000	0.000	0.000	0.000
137	A	156	ARG	1	0.892	0.949	30.862	8.506	8.506	0.000	0.000	0.000	0.000
138	A	157	VAL	0	0.030	0.024	26.565	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	158	MET	0	-0.027	-0.007	29.238	0.362	0.362	0.000	0.000	0.000	0.000
140	A	159	HIS	0	-0.031	-0.037	26.980	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.818	0.871	26.920	10.895	10.895	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.778	-0.858	27.438	-11.145	-11.145	0.000	0.000	0.000	0.000
143	A	162	ILE	0	0.016	0.017	29.723	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	163	LYS	1	0.851	0.908	27.887	11.473	11.473	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.028	-0.004	31.579	-0.312	-0.312	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.027	-0.020	28.956	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	166	ASN	0	-0.032	-0.009	26.094	-0.754	-0.754	0.000	0.000	0.000	0.000
148	A	167	VAL	0	-0.022	-0.008	28.187	-0.114	-0.114	0.000	0.000	0.000	0.000
149	A	168	PHE	0	0.057	0.027	24.992	0.293	0.293	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.056	-0.035	29.022	0.295	0.295	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.001	-0.009	27.969	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	171	ALA	0	0.028	-0.002	30.032	0.336	0.336	0.000	0.000	0.000	0.000
153	A	172	THR	0	-0.002	0.006	31.877	0.302	0.302	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.045	-0.014	34.009	0.266	0.266	0.000	0.000	0.000	0.000
155	A	174	VAL	0	0.007	0.014	31.444	0.178	0.178	0.000	0.000	0.000	0.000
156	A	175	VAL	0	-0.021	-0.007	31.742	-0.290	-0.290	0.000	0.000	0.000	0.000
157	A	176	LYS	1	0.797	0.898	26.332	11.911	11.911	0.000	0.000	0.000	0.000
158	A	177	LEU	0	-0.002	0.012	28.168	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	178	GLY	0	0.037	0.001	24.537	-0.369	-0.369	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.823	-0.908	22.213	-13.570	-13.570	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.067	-0.016	20.524	-0.955	-0.955	0.000	0.000	0.000	0.000
162	A	181	GLY	0	-0.034	-0.024	21.658	0.098	0.098	0.000	0.000	0.000	0.000
163	A	196	LEU	0	-0.002	-0.011	38.280	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	197	VAL	0	-0.010	-0.011	36.208	0.153	0.153	0.000	0.000	0.000	0.000
165	A	198	GLY	0	0.024	0.014	32.954	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	199	THR	0	0.008	0.011	32.975	-0.093	-0.093	0.000	0.000	0.000	0.000
167	A	200	PRO	0	-0.001	-0.014	32.043	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	201	TYR	0	-0.088	-0.063	32.531	0.147	0.147	0.000	0.000	0.000	0.000
169	A	202	TYR	0	-0.021	-0.037	34.350	0.211	0.211	0.000	0.000	0.000	0.000
170	A	203	MET	0	0.018	0.029	36.751	-0.168	-0.168	0.000	0.000	0.000	0.000
171	A	204	SER	0	0.053	0.022	37.774	0.118	0.118	0.000	0.000	0.000	0.000
172	A	205	PRO	0	0.066	0.040	40.199	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	206	GLU	-1	-0.740	-0.812	38.249	-7.961	-7.961	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.753	0.851	34.734	8.685	8.685	0.000	0.000	0.000	0.000
175	A	208	ILE	0	0.019	0.000	38.427	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	209	HIS	0	-0.073	-0.039	41.754	0.210	0.210	0.000	0.000	0.000	0.000
177	A	210	GLU	-1	-0.866	-0.906	37.668	-8.548	-8.548	0.000	0.000	0.000	0.000
178	A	211	ASN	0	-0.003	0.009	38.270	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	212	GLY	0	0.039	0.030	35.772	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	213	TYR	0	-0.074	-0.069	32.639	0.197	0.197	0.000	0.000	0.000	0.000
181	A	214	ASN	0	0.024	-0.006	34.420	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	215	PHE	0	0.039	0.003	33.104	0.009	0.009	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.846	0.913	36.449	7.383	7.383	0.000	0.000	0.000	0.000
184	A	217	SER	0	0.001	-0.011	35.626	0.118	0.118	0.000	0.000	0.000	0.000
185	A	218	ASP	-1	-0.740	-0.814	32.710	-9.974	-9.974	0.000	0.000	0.000	0.000
186	A	219	ILE	0	-0.016	-0.002	35.620	0.006	0.006	0.000	0.000	0.000	0.000
187	A	220	TRP	0	0.033	0.017	38.650	0.126	0.126	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.030	-0.016	35.282	0.092	0.092	0.000	0.000	0.000	0.000
189	A	222	LEU	0	-0.007	-0.007	36.467	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	223	GLY	0	0.045	0.015	38.078	0.107	0.107	0.000	0.000	0.000	0.000
191	A	224	CYS	0	-0.050	-0.025	39.099	0.182	0.182	0.000	0.000	0.000	0.000
192	A	225	LEU	0	-0.009	0.000	34.921	0.050	0.050	0.000	0.000	0.000	0.000
193	A	226	LEU	0	-0.019	-0.018	38.811	0.046	0.046	0.000	0.000	0.000	0.000
194	A	227	TYR	0	-0.006	-0.010	41.859	0.072	0.072	0.000	0.000	0.000	0.000
195	A	228	GLU	-1	-0.773	-0.835	37.924	-8.447	-8.447	0.000	0.000	0.000	0.000
196	A	229	MET	0	-0.123	-0.061	38.873	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	230	ALA	0	0.006	0.010	41.760	0.066	0.066	0.000	0.000	0.000	0.000
198	A	231	ALA	0	0.037	0.023	45.013	0.155	0.155	0.000	0.000	0.000	0.000
199	A	232	LEU	0	-0.064	-0.039	42.333	0.014	0.014	0.000	0.000	0.000	0.000
200	A	233	GLN	0	-0.019	-0.004	41.359	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	234	SER	0	0.038	-0.001	38.973	0.060	0.060	0.000	0.000	0.000	0.000
202	A	235	PRO	0	-0.011	0.008	41.319	0.113	0.113	0.000	0.000	0.000	0.000
203	A	236	PHE	0	0.034	-0.004	42.264	0.128	0.128	0.000	0.000	0.000	0.000
204	A	237	TYR	0	-0.086	-0.060	42.207	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	238	GLY	0	0.044	0.001	44.012	0.187	0.187	0.000	0.000	0.000	0.000
206	A	239	ASP	-1	-0.863	-0.906	45.137	-6.874	-6.874	0.000	0.000	0.000	0.000
207	A	240	LYS	1	0.915	0.953	46.142	6.358	6.358	0.000	0.000	0.000	0.000
208	A	241	MET	0	-0.018	0.032	42.971	0.097	0.097	0.000	0.000	0.000	0.000
209	A	242	ASN	0	-0.032	-0.022	43.218	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.096	0.040	40.152	0.075	0.075	0.000	0.000	0.000	0.000
211	A	244	TYR	0	0.054	0.037	43.179	0.025	0.025	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.004	-0.010	46.868	0.085	0.085	0.000	0.000	0.000	0.000
213	A	246	LEU	0	0.034	0.010	40.109	0.043	0.043	0.000	0.000	0.000	0.000
214	A	247	CYS	0	-0.030	-0.024	43.684	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	248	LYS	1	0.869	0.927	45.496	6.167	6.167	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.805	0.885	46.901	6.705	6.705	0.000	0.000	0.000	0.000
217	A	250	ILE	0	-0.016	-0.005	42.224	0.028	0.028	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.874	-0.906	46.535	-6.160	-6.160	0.000	0.000	0.000	0.000
219	A	252	GLN	0	-0.061	-0.043	49.223	0.127	0.127	0.000	0.000	0.000	0.000
220	A	253	CYS	0	-0.063	-0.028	47.830	0.003	0.003	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.807	-0.873	49.224	-6.279	-6.279	0.000	0.000	0.000	0.000
222	A	255	TYR	0	-0.017	-0.013	47.345	-0.187	-0.187	0.000	0.000	0.000	0.000
223	A	256	PRO	0	0.009	0.005	48.453	0.122	0.122	0.000	0.000	0.000	0.000
224	A	257	PRO	0	0.041	0.027	50.362	-0.132	-0.132	0.000	0.000	0.000	0.000
225	A	258	LEU	0	-0.015	0.002	47.142	0.013	0.013	0.000	0.000	0.000	0.000
226	A	259	PRO	0	-0.004	0.001	51.093	0.085	0.085	0.000	0.000	0.000	0.000
227	A	260	SER	0	0.056	0.008	53.833	-0.069	-0.069	0.000	0.000	0.000	0.000
228	A	261	ASP	-1	-0.949	-0.966	56.265	-5.572	-5.572	0.000	0.000	0.000	0.000
229	A	262	HIS	0	-0.070	-0.040	52.110	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	263	TYR	0	-0.056	-0.039	47.237	-0.160	-0.160	0.000	0.000	0.000	0.000
231	A	264	SER	0	0.037	-0.012	51.061	0.114	0.114	0.000	0.000	0.000	0.000
232	A	265	GLU	-1	-0.813	-0.886	52.792	-5.812	-5.812	0.000	0.000	0.000	0.000
233	A	266	GLU	-1	-0.861	-0.940	51.490	-5.997	-5.997	0.000	0.000	0.000	0.000
234	A	267	LEU	0	-0.052	-0.021	46.424	-0.141	-0.141	0.000	0.000	0.000	0.000
235	A	268	ARG	1	0.790	0.867	48.431	5.826	5.826	0.000	0.000	0.000	0.000
236	A	269	GLN	0	0.021	0.006	50.396	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	270	LEU	0	-0.019	-0.010	44.426	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	271	VAL	0	0.014	-0.002	45.159	-0.150	-0.150	0.000	0.000	0.000	0.000
239	A	272	ASN	0	0.002	0.012	46.508	-0.096	-0.096	0.000	0.000	0.000	0.000
240	A	273	MET	0	-0.037	-0.011	47.089	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	274	CYS	0	-0.066	-0.035	42.777	-0.115	-0.115	0.000	0.000	0.000	0.000
242	A	275	ILE	0	-0.052	-0.024	43.598	-0.161	-0.161	0.000	0.000	0.000	0.000
243	A	276	ASN	0	0.056	0.038	45.450	0.171	0.171	0.000	0.000	0.000	0.000
244	A	277	PRO	0	0.070	0.006	45.662	-0.197	-0.197	0.000	0.000	0.000	0.000
245	A	278	ASP	-1	-0.773	-0.875	45.563	-6.886	-6.886	0.000	0.000	0.000	0.000
246	A	279	PRO	0	0.021	0.007	41.952	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	280	GLU	-1	-0.895	-0.954	43.817	-6.845	-6.845	0.000	0.000	0.000	0.000
248	A	281	LYS	1	0.787	0.873	45.981	6.569	6.569	0.000	0.000	0.000	0.000
249	A	282	ARG	1	0.717	0.847	40.655	7.703	7.703	0.000	0.000	0.000	0.000
250	A	283	PRO	0	0.021	0.029	44.166	0.001	0.001	0.000	0.000	0.000	0.000
251	A	284	ASP	-1	-0.829	-0.922	42.050	-7.531	-7.531	0.000	0.000	0.000	0.000
252	A	285	VAL	0	0.044	-0.004	36.950	0.089	0.089	0.000	0.000	0.000	0.000
253	A	286	THR	0	-0.014	-0.011	40.250	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	287	TYR	0	0.005	0.002	42.203	0.133	0.133	0.000	0.000	0.000	0.000
255	A	288	VAL	0	0.007	-0.009	41.386	0.093	0.093	0.000	0.000	0.000	0.000
256	A	289	TYR	0	-0.005	0.002	39.437	0.015	0.015	0.000	0.000	0.000	0.000
257	A	290	ASP	-1	-0.789	-0.890	42.087	-7.037	-7.037	0.000	0.000	0.000	0.000
258	A	291	VAL	0	-0.078	-0.012	45.593	0.164	0.164	0.000	0.000	0.000	0.000
259	A	292	ALA	0	0.032	0.014	42.562	0.078	0.078	0.000	0.000	0.000	0.000
260	A	293	LYS	1	0.805	0.893	42.297	7.492	7.492	0.000	0.000	0.000	0.000
261	A	294	ARG	1	0.905	0.940	45.158	6.614	6.614	0.000	0.000	0.000	0.000
262	A	295	MET	0	0.050	0.033	47.362	0.133	0.133	0.000	0.000	0.000	0.000
263	A	296	HIS	0	0.035	0.025	43.404	0.060	0.060	0.000	0.000	0.000	0.000
264	A	297	ALA	0	-0.003	0.009	46.401	0.059	0.059	0.000	0.000	0.000	0.000
265	A	298	CYS	0	-0.049	-0.013	48.727	0.083	0.083	0.000	0.000	0.000	0.000
266	A	299	THR	0	-0.007	-0.019	48.542	0.036	0.036	0.000	0.000	0.000	0.000
267	A	300	ALA	0	-0.082	-0.041	47.227	0.119	0.119	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)