FMO DATABASE

FMODB ID: R93K8

Calculation Name: 5CEN-A-Xray372

Preferred Name: Mitogen-activated protein kinase kinase kinase 12

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5CEN

Chain ID: A

ChEMBL ID: CHEMBL1908389

UniProt ID: Q12852

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4024150.137047
FMO2-HF: Nuclear repulsion	3912179.586777
FMO2-HF: Total energy	-111970.550271
FMO2-MP2: Total energy	-112296.216026

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:117:LEU)

Summations of interaction energy for fragment #1(A:117:LEU)

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.
-12.122	-7.01	0.781	-2.257	-3.636	-0.013

Interaction energy analysis for fragmet #1(A:117:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.018

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	119	GLU	-1	-0.841	-0.895	3.303	-2.869	-0.460	0.007	-0.973	-1.443	0.001
4	A	120	VAL	0	0.008	-0.001	2.747	-4.673	-2.549	0.773	-1.234	-1.663	-0.014
5	A	121	PRO	0	0.045	0.032	3.543	0.437	0.781	0.004	-0.040	-0.308	0.000
6	A	122	PHE	0	0.074	-0.004	6.431	0.172	0.172	0.000	0.000	0.000	0.000
7	A	123	GLU	-1	-0.911	-0.954	8.344	-1.553	-1.553	0.000	0.000	0.000	0.000
8	A	124	GLU	-1	-0.879	-0.949	4.993	-2.773	-2.719	-0.001	0.000	-0.053	0.000
9	A	125	ILE	0	-0.091	-0.042	9.476	0.130	0.130	0.000	0.000	0.000	0.000
10	A	126	LEU	0	-0.008	-0.005	11.907	0.098	0.098	0.000	0.000	0.000	0.000
11	A	127	ASP	-1	-0.833	-0.902	15.174	-0.325	-0.325	0.000	0.000	0.000	0.000
12	A	128	LEU	0	0.008	0.006	15.360	0.032	0.032	0.000	0.000	0.000	0.000
13	A	129	GLN	0	-0.011	0.000	18.853	0.038	0.038	0.000	0.000	0.000	0.000
14	A	130	TRP	0	-0.054	-0.016	21.931	0.007	0.007	0.000	0.000	0.000	0.000
15	A	131	VAL	0	-0.003	-0.011	22.154	0.014	0.014	0.000	0.000	0.000	0.000
16	A	132	GLY	0	0.074	0.040	24.342	0.022	0.022	0.000	0.000	0.000	0.000
17	A	133	SER	0	-0.095	-0.036	24.510	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	134	GLY	0	0.094	0.040	22.876	0.015	0.015	0.000	0.000	0.000	0.000
19	A	135	ALA	0	-0.037	-0.022	23.891	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	136	GLN	0	-0.015	-0.019	22.926	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	137	GLY	0	0.018	0.002	21.041	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	138	ALA	0	-0.026	0.014	21.366	0.025	0.025	0.000	0.000	0.000	0.000
23	A	139	VAL	0	-0.005	-0.018	19.622	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	140	PHE	0	-0.020	-0.008	18.251	0.016	0.016	0.000	0.000	0.000	0.000
25	A	141	LEU	0	0.040	0.036	18.478	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	142	GLY	0	0.048	0.017	15.774	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	143	ARG	1	0.817	0.890	14.587	0.415	0.415	0.000	0.000	0.000	0.000
28	A	144	PHE	0	0.008	-0.005	5.235	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	145	HIS	1	0.818	0.905	4.212	1.953	2.068	-0.001	-0.006	-0.108	0.000
30	A	146	GLY	0	0.009	0.007	10.017	0.154	0.154	0.000	0.000	0.000	0.000
31	A	147	GLU	-1	-0.796	-0.857	11.877	0.252	0.252	0.000	0.000	0.000	0.000
32	A	148	GLU	-1	-0.911	-0.953	13.898	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	149	VAL	0	-0.067	-0.042	11.395	0.043	0.043	0.000	0.000	0.000	0.000
34	A	150	ALA	0	0.041	0.030	14.856	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	151	VAL	0	0.013	-0.009	13.420	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	152	LYS	1	0.819	0.897	15.324	0.170	0.170	0.000	0.000	0.000	0.000
37	A	153	LYS	1	0.840	0.925	16.131	0.390	0.390	0.000	0.000	0.000	0.000
38	A	154	VAL	0	0.015	-0.002	15.981	0.054	0.054	0.000	0.000	0.000	0.000
39	A	155	ARG	1	0.780	0.854	18.639	0.147	0.147	0.000	0.000	0.000	0.000
40	A	156	ASP	-1	-0.812	-0.906	17.883	-0.242	-0.242	0.000	0.000	0.000	0.000
41	A	157	LEU	0	0.054	0.023	12.131	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	158	LYS	1	0.890	0.948	14.886	0.059	0.059	0.000	0.000	0.000	0.000
43	A	159	GLU	-1	-0.849	-0.911	17.405	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	160	THR	0	-0.044	-0.039	12.165	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	161	ASP	-1	-0.904	-0.932	12.735	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	162	ILE	0	0.035	0.011	12.084	0.067	0.067	0.000	0.000	0.000	0.000
47	A	163	LYS	1	0.879	0.936	9.028	0.401	0.401	0.000	0.000	0.000	0.000
48	A	164	HIS	0	0.004	0.008	11.728	0.150	0.150	0.000	0.000	0.000	0.000
49	A	165	LEU	0	0.029	0.009	14.105	0.019	0.019	0.000	0.000	0.000	0.000
50	A	166	ARG	1	0.939	0.995	4.733	-3.099	-3.033	-0.001	-0.004	-0.061	0.000
51	A	167	LYS	1	0.891	0.919	11.437	-0.539	-0.539	0.000	0.000	0.000	0.000
52	A	168	LEU	0	-0.004	0.016	13.277	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	169	LYS	1	0.920	0.966	10.561	-1.090	-1.090	0.000	0.000	0.000	0.000
54	A	170	HIS	0	0.064	0.031	16.710	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	171	PRO	0	0.026	0.009	19.800	0.002	0.002	0.000	0.000	0.000	0.000
56	A	172	ASN	0	-0.013	-0.011	21.590	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	173	ILE	0	-0.048	-0.012	18.219	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	174	ILE	0	-0.039	-0.003	16.643	0.033	0.033	0.000	0.000	0.000	0.000
59	A	175	THR	0	-0.030	-0.035	12.081	0.083	0.083	0.000	0.000	0.000	0.000
60	A	176	PHE	0	-0.022	-0.026	11.066	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	177	LYS	1	0.746	0.832	8.452	0.043	0.043	0.000	0.000	0.000	0.000
62	A	178	GLY	0	0.009	0.008	6.519	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	179	VAL	0	-0.039	-0.014	6.816	0.372	0.372	0.000	0.000	0.000	0.000
64	A	180	CYS	0	-0.022	0.019	7.098	-0.489	-0.489	0.000	0.000	0.000	0.000
65	A	181	THR	0	-0.017	-0.050	7.686	0.219	0.219	0.000	0.000	0.000	0.000
66	A	182	GLN	0	0.038	0.023	8.395	0.109	0.109	0.000	0.000	0.000	0.000
67	A	183	ALA	0	-0.002	0.024	11.156	0.056	0.056	0.000	0.000	0.000	0.000
68	A	184	PRO	0	0.014	-0.007	14.945	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	185	CYS	0	-0.033	-0.029	13.322	0.092	0.092	0.000	0.000	0.000	0.000
70	A	186	TYR	0	0.022	0.031	13.022	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	187	CYS	0	-0.001	-0.004	12.501	0.060	0.060	0.000	0.000	0.000	0.000
72	A	188	ILE	0	0.011	0.009	11.841	-0.123	-0.123	0.000	0.000	0.000	0.000
73	A	189	LEU	0	0.020	0.033	8.587	0.064	0.064	0.000	0.000	0.000	0.000
74	A	190	MET	0	-0.032	-0.019	11.594	0.128	0.128	0.000	0.000	0.000	0.000
75	A	191	GLU	-1	-0.723	-0.833	13.655	0.172	0.172	0.000	0.000	0.000	0.000
76	A	192	PHE	0	0.027	0.012	15.193	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	193	CYS	0	-0.064	-0.025	18.287	0.042	0.042	0.000	0.000	0.000	0.000
78	A	194	ALA	0	0.034	0.001	21.752	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	195	GLN	0	-0.076	-0.050	24.222	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	196	GLY	0	0.012	0.031	25.388	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	197	GLN	0	-0.013	-0.027	26.327	0.025	0.025	0.000	0.000	0.000	0.000
82	A	198	LEU	0	0.016	0.004	27.843	0.001	0.001	0.000	0.000	0.000	0.000
83	A	199	TYR	0	-0.026	-0.018	30.266	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	200	GLU	-1	-0.846	-0.935	28.655	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	201	VAL	0	0.012	0.011	30.367	0.000	0.000	0.000	0.000	0.000	0.000
86	A	202	LEU	0	-0.028	-0.023	33.141	0.001	0.001	0.000	0.000	0.000	0.000
87	A	203	ARG	1	0.814	0.917	35.666	0.007	0.007	0.000	0.000	0.000	0.000
88	A	204	ALA	0	-0.017	0.006	35.378	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	205	GLY	0	-0.018	0.000	37.336	0.000	0.000	0.000	0.000	0.000	0.000
90	A	206	ARG	1	0.775	0.860	32.029	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	207	PRO	0	-0.004	-0.012	37.550	0.003	0.003	0.000	0.000	0.000	0.000
92	A	208	VAL	0	0.016	0.011	36.190	0.003	0.003	0.000	0.000	0.000	0.000
93	A	209	THR	0	0.023	0.006	38.358	0.001	0.001	0.000	0.000	0.000	0.000
94	A	210	PRO	0	0.032	0.012	38.880	0.003	0.003	0.000	0.000	0.000	0.000
95	A	211	SER	0	0.032	0.007	37.038	0.002	0.002	0.000	0.000	0.000	0.000
96	A	212	LEU	0	0.036	0.039	32.941	0.006	0.006	0.000	0.000	0.000	0.000
97	A	213	LEU	0	-0.016	0.008	34.453	0.004	0.004	0.000	0.000	0.000	0.000
98	A	214	VAL	0	0.004	0.013	35.822	0.004	0.004	0.000	0.000	0.000	0.000
99	A	215	ASP	-1	-0.885	-0.937	31.476	0.095	0.095	0.000	0.000	0.000	0.000
100	A	216	TRP	0	-0.052	-0.060	29.998	0.005	0.005	0.000	0.000	0.000	0.000
101	A	217	SER	0	-0.038	-0.033	31.031	0.007	0.007	0.000	0.000	0.000	0.000
102	A	218	MET	0	-0.018	-0.013	32.492	0.005	0.005	0.000	0.000	0.000	0.000
103	A	219	GLY	0	0.050	0.041	28.549	0.013	0.013	0.000	0.000	0.000	0.000
104	A	220	ILE	0	-0.015	-0.019	27.549	0.014	0.014	0.000	0.000	0.000	0.000
105	A	221	ALA	0	-0.007	-0.007	28.290	0.009	0.009	0.000	0.000	0.000	0.000
106	A	222	GLY	0	0.031	0.008	28.264	0.007	0.007	0.000	0.000	0.000	0.000
107	A	223	GLY	0	0.010	0.000	24.389	0.018	0.018	0.000	0.000	0.000	0.000
108	A	224	MET	0	-0.007	-0.003	24.562	0.014	0.014	0.000	0.000	0.000	0.000
109	A	225	ASN	0	-0.026	-0.014	26.964	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	226	TYR	0	0.022	0.018	18.691	0.012	0.012	0.000	0.000	0.000	0.000
111	A	227	LEU	0	0.023	0.009	20.687	0.017	0.017	0.000	0.000	0.000	0.000
112	A	228	HIS	0	-0.038	-0.029	23.728	0.004	0.004	0.000	0.000	0.000	0.000
113	A	229	LEU	0	-0.054	-0.020	25.714	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	230	HIS	0	-0.103	-0.052	20.458	0.039	0.039	0.000	0.000	0.000	0.000
115	A	231	LYS	1	0.804	0.886	22.880	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.017	0.009	20.263	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	233	ILE	0	-0.051	-0.024	23.920	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	234	HIS	0	-0.013	-0.005	23.864	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	235	ARG	1	0.885	0.927	25.622	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	236	ASP	-1	-0.840	-0.898	26.751	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	237	LEU	0	0.012	0.010	27.658	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	238	LYS	1	0.848	0.882	28.955	0.014	0.014	0.000	0.000	0.000	0.000
123	A	239	SER	0	0.018	-0.022	29.489	0.000	0.000	0.000	0.000	0.000	0.000
124	A	240	PRO	0	-0.005	-0.012	29.543	0.001	0.001	0.000	0.000	0.000	0.000
125	A	241	ASN	0	-0.041	-0.004	25.342	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	242	MET	0	-0.092	-0.019	24.799	0.021	0.021	0.000	0.000	0.000	0.000
127	A	243	LEU	0	0.005	0.002	21.034	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	244	ILE	0	0.029	0.017	24.916	0.021	0.021	0.000	0.000	0.000	0.000
129	A	245	THR	0	-0.019	-0.038	21.501	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	246	TYR	0	0.019	0.006	23.694	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	247	ASP	-1	-0.874	-0.913	24.163	0.100	0.100	0.000	0.000	0.000	0.000
132	A	248	ASP	-1	-0.733	-0.813	26.928	0.044	0.044	0.000	0.000	0.000	0.000
133	A	249	VAL	0	0.015	0.028	23.806	0.008	0.008	0.000	0.000	0.000	0.000
134	A	250	VAL	0	-0.023	-0.001	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	251	LYS	1	0.843	0.912	18.565	-0.188	-0.188	0.000	0.000	0.000	0.000
136	A	252	ILE	0	-0.016	-0.017	22.619	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	253	SER	0	0.062	0.019	20.004	0.025	0.025	0.000	0.000	0.000	0.000
138	A	254	ASP	-1	-0.832	-0.881	20.651	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	255	PHE	0	0.041	0.009	18.794	0.007	0.007	0.000	0.000	0.000	0.000
140	A	256	GLY	0	0.046	0.031	22.283	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	257	THR	0	-0.035	-0.025	22.975	0.014	0.014	0.000	0.000	0.000	0.000
142	A	258	SER	0	-0.069	-0.081	25.584	0.002	0.002	0.000	0.000	0.000	0.000
143	A	259	LYS	1	0.906	0.972	28.727	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	260	GLU	-1	-0.854	-0.889	31.475	0.013	0.013	0.000	0.000	0.000	0.000
145	A	261	LEU	0	-0.004	-0.004	30.876	0.000	0.000	0.000	0.000	0.000	0.000
146	A	262	SER	0	-0.002	0.002	31.645	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	263	ASP	-1	-0.816	-0.878	31.701	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	264	LYS	1	1.006	0.975	34.539	0.046	0.046	0.000	0.000	0.000	0.000
149	A	265	SER	0	0.029	0.007	33.477	0.006	0.006	0.000	0.000	0.000	0.000
150	A	266	THR	0	0.003	-0.006	31.025	0.000	0.000	0.000	0.000	0.000	0.000
151	A	267	LYS	1	0.871	0.939	33.189	0.033	0.033	0.000	0.000	0.000	0.000
152	A	268	MET	0	-0.027	-0.017	36.445	0.005	0.005	0.000	0.000	0.000	0.000
153	A	269	SER	0	-0.039	-0.018	32.508	0.001	0.001	0.000	0.000	0.000	0.000
154	A	270	PHE	0	0.024	-0.011	29.346	0.003	0.003	0.000	0.000	0.000	0.000
155	A	271	ALA	0	0.006	0.004	34.992	0.006	0.006	0.000	0.000	0.000	0.000
156	A	272	GLY	0	0.016	0.016	36.777	0.003	0.003	0.000	0.000	0.000	0.000
157	A	273	THR	0	-0.032	-0.020	33.023	0.002	0.002	0.000	0.000	0.000	0.000
158	A	274	VAL	0	0.030	0.009	35.831	0.006	0.006	0.000	0.000	0.000	0.000
159	A	275	ALA	0	0.005	0.017	38.208	0.005	0.005	0.000	0.000	0.000	0.000
160	A	276	TRP	0	-0.008	-0.023	34.239	0.001	0.001	0.000	0.000	0.000	0.000
161	A	277	MET	0	-0.053	-0.007	32.132	0.007	0.007	0.000	0.000	0.000	0.000
162	A	278	ALA	0	0.032	0.015	36.428	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	PRO	0	0.013	0.005	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	280	GLU	-1	-0.734	-0.849	37.287	0.039	0.039	0.000	0.000	0.000	0.000
165	A	281	VAL	0	-0.048	-0.023	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	282	ILE	0	-0.032	-0.004	37.067	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	283	ARG	1	0.719	0.817	39.943	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	284	ASN	0	-0.076	-0.034	37.054	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	285	GLU	-1	-0.790	-0.855	38.702	0.024	0.024	0.000	0.000	0.000	0.000
170	A	286	PRO	0	-0.017	-0.022	35.582	0.001	0.001	0.000	0.000	0.000	0.000
171	A	287	VAL	0	0.009	0.021	31.412	0.002	0.002	0.000	0.000	0.000	0.000
172	A	288	SER	0	-0.006	-0.006	32.838	0.007	0.007	0.000	0.000	0.000	0.000
173	A	289	GLU	-1	-0.800	-0.908	30.181	0.117	0.117	0.000	0.000	0.000	0.000
174	A	290	LYS	1	0.871	0.918	31.441	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	291	VAL	0	0.010	0.013	31.559	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	292	ASP	-1	-0.692	-0.841	28.559	0.081	0.081	0.000	0.000	0.000	0.000
177	A	293	ILE	0	-0.047	-0.010	31.869	0.000	0.000	0.000	0.000	0.000	0.000
178	A	294	TRP	0	0.011	0.022	34.757	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	295	SER	0	-0.034	-0.036	32.538	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	296	PHE	0	0.026	0.000	32.039	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	297	GLY	0	0.032	0.019	34.013	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	298	VAL	0	-0.037	-0.013	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	299	VAL	0	0.006	0.010	32.005	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	300	LEU	0	0.000	0.002	35.297	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	301	TRP	0	0.056	-0.004	37.409	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	302	GLU	-1	-0.789	-0.872	35.372	0.008	0.008	0.000	0.000	0.000	0.000
187	A	303	LEU	0	-0.064	-0.018	33.676	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	304	LEU	0	-0.021	-0.009	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	305	THR	0	0.014	-0.006	41.413	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	306	GLY	0	0.026	0.021	39.714	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	307	GLU	-1	-0.866	-0.937	40.786	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	308	ILE	0	-0.018	-0.008	39.198	0.002	0.002	0.000	0.000	0.000	0.000
193	A	309	PRO	0	-0.014	-0.014	38.110	0.001	0.001	0.000	0.000	0.000	0.000
194	A	310	TYR	0	0.002	-0.022	41.354	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.841	0.916	43.443	0.014	0.014	0.000	0.000	0.000	0.000
196	A	312	ASP	-1	-0.826	-0.901	44.200	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	313	VAL	0	-0.013	0.016	45.647	0.000	0.000	0.000	0.000	0.000	0.000
198	A	314	ASP	-1	-0.816	-0.899	45.232	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	315	SER	0	0.044	0.010	42.190	0.002	0.002	0.000	0.000	0.000	0.000
200	A	316	SER	0	-0.057	-0.047	44.064	0.002	0.002	0.000	0.000	0.000	0.000
201	A	317	ALA	0	0.005	0.012	46.776	0.003	0.003	0.000	0.000	0.000	0.000
202	A	318	ILE	0	0.017	0.011	42.416	0.003	0.003	0.000	0.000	0.000	0.000
203	A	319	ILE	0	-0.020	-0.009	41.711	0.003	0.003	0.000	0.000	0.000	0.000
204	A	320	TRP	0	0.023	0.013	44.347	0.002	0.002	0.000	0.000	0.000	0.000
205	A	321	GLY	0	0.026	0.020	47.873	0.002	0.002	0.000	0.000	0.000	0.000
206	A	322	VAL	0	-0.014	-0.020	41.843	0.003	0.003	0.000	0.000	0.000	0.000
207	A	323	GLY	0	0.034	0.022	44.328	0.003	0.003	0.000	0.000	0.000	0.000
208	A	324	SER	0	-0.033	-0.018	45.232	0.002	0.002	0.000	0.000	0.000	0.000
209	A	325	ASN	0	-0.107	-0.046	45.681	0.003	0.003	0.000	0.000	0.000	0.000
210	A	326	SER	0	-0.025	-0.019	47.484	0.002	0.002	0.000	0.000	0.000	0.000
211	A	327	LEU	0	-0.014	0.001	46.550	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	328	HIS	0	-0.019	-0.010	44.494	0.003	0.003	0.000	0.000	0.000	0.000
213	A	329	LEU	0	0.019	0.028	40.932	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	330	PRO	0	0.003	0.020	45.211	0.003	0.003	0.000	0.000	0.000	0.000
215	A	331	VAL	0	0.004	-0.001	46.048	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	PRO	0	0.013	0.013	46.889	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	333	SER	0	-0.002	-0.032	49.918	0.003	0.003	0.000	0.000	0.000	0.000
218	A	334	SER	0	-0.023	-0.012	52.364	0.002	0.002	0.000	0.000	0.000	0.000
219	A	335	CYS	0	-0.023	0.017	46.339	0.002	0.002	0.000	0.000	0.000	0.000
220	A	336	PRO	0	0.079	0.021	45.968	0.000	0.000	0.000	0.000	0.000	0.000
221	A	337	ASP	-1	-0.816	-0.911	47.427	0.036	0.036	0.000	0.000	0.000	0.000
222	A	338	GLY	0	0.054	0.037	45.635	0.001	0.001	0.000	0.000	0.000	0.000
223	A	339	PHE	0	0.046	0.002	39.562	0.002	0.002	0.000	0.000	0.000	0.000
224	A	340	LYS	1	0.805	0.913	44.031	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	341	ILE	0	-0.018	-0.018	45.386	0.000	0.000	0.000	0.000	0.000	0.000
226	A	342	LEU	0	-0.006	0.004	38.473	0.001	0.001	0.000	0.000	0.000	0.000
227	A	343	LEU	0	0.034	0.025	40.478	0.001	0.001	0.000	0.000	0.000	0.000
228	A	344	ARG	1	0.942	0.958	42.593	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	345	GLN	0	-0.077	-0.026	42.407	0.002	0.002	0.000	0.000	0.000	0.000
230	A	346	CYS	0	-0.064	-0.047	38.557	0.003	0.003	0.000	0.000	0.000	0.000
231	A	347	TRP	0	0.008	-0.003	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	348	ASN	0	0.009	0.011	42.383	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	349	SER	0	0.050	0.015	42.720	0.001	0.001	0.000	0.000	0.000	0.000
234	A	350	LYS	1	0.922	0.969	43.462	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	351	PRO	0	0.102	0.044	38.247	0.003	0.003	0.000	0.000	0.000	0.000
236	A	352	ARG	1	0.932	0.953	39.525	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	353	ASN	0	-0.063	-0.028	40.993	0.004	0.004	0.000	0.000	0.000	0.000
238	A	354	ARG	1	0.751	0.876	37.397	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	355	PRO	0	0.028	0.035	38.362	0.005	0.005	0.000	0.000	0.000	0.000
240	A	356	SER	0	-0.016	-0.045	34.020	0.003	0.003	0.000	0.000	0.000	0.000
241	A	357	PHE	0	0.111	0.034	30.629	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	358	ARG	1	0.972	1.003	32.965	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	359	GLN	0	-0.017	0.008	33.894	0.000	0.000	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.010	0.015	34.640	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	361	LEU	0	0.006	0.007	30.732	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	362	LEU	0	0.001	0.016	35.315	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	363	HIS	0	0.002	-0.021	38.605	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	364	LEU	0	-0.021	-0.015	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	365	ASP	-1	-0.904	-0.947	37.570	0.094	0.094	0.000	0.000	0.000	0.000
250	A	366	ILE	0	-0.007	0.015	39.154	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	367	ALA	0	-0.014	-0.008	41.953	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	368	SER	0	-0.046	-0.050	39.451	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	369	ALA	0	0.025	0.014	41.440	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	370	ASP	-1	-0.915	-0.950	44.507	0.047	0.047	0.000	0.000	0.000	0.000
255	A	371	VAL	0	-0.036	-0.031	41.745	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	372	LEU	0	0.006	0.008	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	373	SER	0	-0.081	-0.016	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	374	THR	0	-0.045	-0.017	46.415	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	375	PRO	0	-0.008	-0.012	46.397	0.000	0.000	0.000	0.000	0.000	0.000
260	A	376	GLN	0	0.056	0.012	41.595	0.002	0.002	0.000	0.000	0.000	0.000
261	A	377	GLU	-1	-0.860	-0.929	45.813	0.021	0.021	0.000	0.000	0.000	0.000
262	A	378	THR	0	-0.033	-0.021	48.845	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	379	TYR	0	0.049	0.022	41.677	0.000	0.000	0.000	0.000	0.000	0.000
264	A	380	PHE	0	0.020	-0.003	41.258	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	381	LYS	1	0.898	0.961	46.990	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	382	SER	0	-0.002	0.003	48.919	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	383	GLN	0	-0.028	-0.026	41.498	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	384	ALA	0	-0.037	-0.020	47.150	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	385	GLU	-1	-0.912	-0.957	49.172	0.008	0.008	0.000	0.000	0.000	0.000
270	A	386	TRP	0	-0.051	-0.039	44.809	0.000	0.000	0.000	0.000	0.000	0.000
271	A	387	ARG	1	0.862	0.927	41.648	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	388	GLU	-1	-0.852	-0.913	47.995	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	389	GLU	-1	-0.837	-0.892	51.177	0.016	0.016	0.000	0.000	0.000	0.000
274	A	390	VAL	0	-0.068	-0.047	46.037	0.000	0.000	0.000	0.000	0.000	0.000
275	A	391	LYS	1	0.862	0.941	47.491	0.001	0.001	0.000	0.000	0.000	0.000
276	A	392	LEU	0	0.083	0.055	50.203	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	393	HIS	0	-0.037	-0.026	50.527	0.000	0.000	0.000	0.000	0.000	0.000
278	A	394	PHE	0	-0.011	-0.018	44.810	0.001	0.001	0.000	0.000	0.000	0.000
279	A	395	GLU	-1	-0.898	-0.923	50.242	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	396	LYS	1	0.821	0.930	53.419	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	397	ILE	0	-0.078	-0.053	48.928	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:117:LEU)