FMO DATABASE

FMODB ID: 72VRK

Calculation Name: 3VUT-A-Xray372

Preferred Name: Dual specificity mitogen-activated protein kinase kinase 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3VUT

Chain ID: A

ChEMBL ID: CHEMBL2897

UniProt ID: P45985

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:

Apendix: None

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2420208.842437
FMO2-HF: Nuclear repulsion	2336502.199011
FMO2-HF: Total energy	-83706.643426
FMO2-MP2: Total energy	-83946.929398

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:142:GLN)

Summations of interaction energy for fragment #1(A:142:GLN)

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.
-12.79	-9.923	11.171	-5.687	-8.35	-0.01

Interaction energy analysis for fragmet #1(A:142:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.002

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	144	GLN	0	0.029	0.001	3.676	-4.384	-2.245	-0.002	-1.017	-1.119	0.003
4	A	145	LEU	0	-0.006	0.009	2.042	-3.595	-3.383	5.667	-2.795	-3.084	-0.005
5	A	146	LEU	0	-0.018	-0.034	2.132	-3.976	-3.583	5.506	-1.846	-4.053	-0.008
6	A	147	MET	0	-0.022	0.042	4.384	0.374	0.497	0.000	-0.029	-0.094	0.000
7	A	148	ASP	-1	-0.878	-0.955	6.965	0.038	0.038	0.000	0.000	0.000	0.000
8	A	149	LEU	0	-0.108	-0.052	5.945	0.011	0.011	0.000	0.000	0.000	0.000
9	A	150	ASP	-1	-0.825	-0.935	8.692	-2.211	-2.211	0.000	0.000	0.000	0.000
10	A	151	VAL	0	0.039	0.040	11.182	0.224	0.224	0.000	0.000	0.000	0.000
11	A	152	VAL	0	-0.053	-0.013	13.093	0.058	0.058	0.000	0.000	0.000	0.000
12	A	153	MET	0	-0.028	0.000	12.323	0.013	0.013	0.000	0.000	0.000	0.000
13	A	154	ARG	0	-0.019	-0.040	12.537	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	155	SER	0	0.035	0.045	17.603	0.056	0.056	0.000	0.000	0.000	0.000
15	A	156	SER	0	-0.028	-0.006	19.072	0.026	0.026	0.000	0.000	0.000	0.000
16	A	157	ASH	0	0.003	-0.036	21.582	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	158	CYS	0	0.153	0.137	23.092	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	159	PRO	0	-0.038	-0.009	24.024	0.010	0.010	0.000	0.000	0.000	0.000
19	A	160	TYR	0	0.006	0.033	15.819	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	161	ILE	0	-0.027	0.003	17.905	0.038	0.038	0.000	0.000	0.000	0.000
21	A	162	VAL	0	-0.026	-0.015	17.966	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	163	GLN	0	-0.039	-0.018	10.510	0.022	0.022	0.000	0.000	0.000	0.000
23	A	164	PHE	0	0.049	0.005	12.199	0.028	0.028	0.000	0.000	0.000	0.000
24	A	177	CYS	0	-0.048	-0.019	12.754	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	178	MET	0	-0.013	-0.015	14.446	0.089	0.089	0.000	0.000	0.000	0.000
26	A	179	GLU	-1	-0.735	-0.830	17.926	-0.317	-0.317	0.000	0.000	0.000	0.000
27	A	180	LEU	0	-0.032	-0.019	21.069	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	181	MET	0	-0.069	-0.004	23.777	0.012	0.012	0.000	0.000	0.000	0.000
29	A	182	SER	0	-0.005	-0.009	26.511	0.027	0.027	0.000	0.000	0.000	0.000
30	A	183	THR	0	-0.036	-0.029	28.590	0.005	0.005	0.000	0.000	0.000	0.000
31	A	184	SER	0	0.012	0.017	26.762	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	185	PHE	0	0.095	0.003	28.366	0.020	0.020	0.000	0.000	0.000	0.000
33	A	186	ASP	-1	-0.962	-0.967	29.402	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	187	LYS	1	0.969	0.969	29.390	0.169	0.169	0.000	0.000	0.000	0.000
35	A	188	PHE	0	-0.032	0.012	32.783	0.011	0.011	0.000	0.000	0.000	0.000
36	A	189	TYR	0	-0.022	-0.024	33.100	0.004	0.004	0.000	0.000	0.000	0.000
37	A	190	LYS	1	0.931	0.963	32.652	0.197	0.197	0.000	0.000	0.000	0.000
38	A	191	TYR	0	-0.087	-0.027	37.072	0.009	0.009	0.000	0.000	0.000	0.000
39	A	192	VAL	0	0.065	0.038	39.019	0.008	0.008	0.000	0.000	0.000	0.000
40	A	193	TYR	0	-0.033	-0.064	39.042	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	194	SER	0	-0.089	-0.036	41.630	0.006	0.006	0.000	0.000	0.000	0.000
42	A	195	VAL	0	-0.029	-0.025	43.279	0.002	0.002	0.000	0.000	0.000	0.000
43	A	196	LEU	0	-0.096	-0.045	42.712	0.007	0.007	0.000	0.000	0.000	0.000
44	A	197	ASP	-1	-0.872	-0.919	45.024	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	198	ASP	-1	-0.810	-0.907	43.692	-0.117	-0.117	0.000	0.000	0.000	0.000
46	A	199	VAL	0	-0.025	0.026	44.075	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	200	ILE	0	-0.064	-0.044	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	201	PRO	0	0.017	0.006	40.759	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	202	GLU	-1	-0.786	-0.906	40.428	-0.167	-0.167	0.000	0.000	0.000	0.000
50	A	203	GLU	-1	-0.949	-0.992	40.103	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	204	ILE	0	-0.007	0.008	36.800	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	205	LEU	0	0.028	0.003	36.328	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	206	GLY	0	0.002	0.011	35.456	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	207	LYS	1	0.918	0.965	34.589	0.160	0.160	0.000	0.000	0.000	0.000
55	A	208	ILE	0	0.035	0.038	30.787	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	209	THR	0	-0.037	-0.015	30.828	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	210	LEU	0	-0.050	-0.004	31.054	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	211	ALA	0	-0.039	-0.038	28.354	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	212	THR	0	0.038	-0.015	26.456	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	213	VAL	0	0.034	0.018	25.889	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	214	LYS	1	0.741	0.824	26.352	0.280	0.280	0.000	0.000	0.000	0.000
62	A	215	ALA	0	0.037	0.011	22.791	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	216	LEU	0	-0.005	0.011	21.638	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	217	ASN	0	0.025	-0.007	22.031	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	218	HIS	1	0.817	0.913	19.530	0.577	0.577	0.000	0.000	0.000	0.000
66	A	219	LEU	0	0.015	-0.005	16.591	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	220	LYS	1	0.985	1.008	18.346	0.562	0.562	0.000	0.000	0.000	0.000
68	A	221	GLU	-1	-1.021	-1.025	20.519	-0.556	-0.556	0.000	0.000	0.000	0.000
69	A	222	ASN	0	-0.069	-0.015	18.266	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	223	LEU	0	0.036	0.023	14.610	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	224	LYS	1	0.932	0.970	17.543	0.660	0.660	0.000	0.000	0.000	0.000
72	A	225	ILE	0	-0.015	-0.004	13.576	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	226	ILE	0	-0.038	-0.007	16.981	0.077	0.077	0.000	0.000	0.000	0.000
74	A	227	HIS	1	0.845	0.911	16.666	0.773	0.773	0.000	0.000	0.000	0.000
75	A	228	ARG	1	0.909	0.945	15.697	0.876	0.876	0.000	0.000	0.000	0.000
76	A	229	ASP	-1	-0.772	-0.863	18.608	-0.544	-0.544	0.000	0.000	0.000	0.000
77	A	230	ILE	0	-0.028	0.004	21.725	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	231	LYS	1	0.941	0.944	23.803	0.445	0.445	0.000	0.000	0.000	0.000
79	A	232	PRO	0	0.096	0.051	26.376	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	233	SER	0	-0.007	-0.021	25.160	0.006	0.006	0.000	0.000	0.000	0.000
81	A	234	ASN	0	-0.045	-0.024	21.042	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	235	ILE	0	-0.003	0.011	23.812	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	236	LEU	0	0.020	0.001	22.490	0.032	0.032	0.000	0.000	0.000	0.000
84	A	237	LEU	0	0.082	0.022	26.859	0.000	0.000	0.000	0.000	0.000	0.000
85	A	238	ASP	-1	-0.743	-0.876	28.436	-0.161	-0.161	0.000	0.000	0.000	0.000
86	A	239	ARG	1	1.020	0.985	30.334	0.068	0.068	0.000	0.000	0.000	0.000
87	A	240	SER	0	-0.058	-0.024	31.043	0.012	0.012	0.000	0.000	0.000	0.000
88	A	241	GLY	0	-0.004	0.014	32.356	0.003	0.003	0.000	0.000	0.000	0.000
89	A	242	ASN	0	-0.087	-0.053	28.074	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	243	ILE	0	0.018	0.015	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	244	LYS	1	0.785	0.885	23.170	0.226	0.226	0.000	0.000	0.000	0.000
92	A	245	LEU	0	-0.045	-0.048	20.458	0.012	0.012	0.000	0.000	0.000	0.000
93	A	246	CYS	0	-0.041	0.025	20.585	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	247	ASP	-1	-0.877	-0.993	15.853	-0.820	-0.820	0.000	0.000	0.000	0.000
95	A	248	PHE	0	-0.105	-0.053	14.845	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	249	GLY	0	0.037	0.031	13.012	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	250	ILE	0	0.026	0.034	6.282	-0.204	-0.204	0.000	0.000	0.000	0.000
98	A	251	SER	0	-0.056	-0.039	9.973	0.260	0.260	0.000	0.000	0.000	0.000
99	A	252	GLY	0	-0.003	0.006	8.946	0.006	0.006	0.000	0.000	0.000	0.000
100	A	285	ASP	-1	-0.934	-0.979	21.690	-0.716	-0.716	0.000	0.000	0.000	0.000
101	A	286	VAL	0	0.066	0.021	22.727	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	287	ARG	1	0.888	0.953	24.463	0.434	0.434	0.000	0.000	0.000	0.000
103	A	288	SER	0	0.027	0.022	24.074	0.042	0.042	0.000	0.000	0.000	0.000
104	A	289	ASP	-1	-0.799	-0.910	22.084	-0.647	-0.647	0.000	0.000	0.000	0.000
105	A	290	VAL	0	-0.055	-0.022	25.386	0.022	0.022	0.000	0.000	0.000	0.000
106	A	291	TRP	0	0.041	0.021	28.647	0.028	0.028	0.000	0.000	0.000	0.000
107	A	292	SER	0	0.020	0.008	25.713	0.027	0.027	0.000	0.000	0.000	0.000
108	A	293	LEU	0	0.013	0.010	28.091	0.017	0.017	0.000	0.000	0.000	0.000
109	A	294	GLY	0	0.037	0.023	29.380	0.022	0.022	0.000	0.000	0.000	0.000
110	A	295	ILE	0	-0.022	-0.011	30.977	0.019	0.019	0.000	0.000	0.000	0.000
111	A	296	THR	0	-0.047	-0.031	28.852	0.001	0.001	0.000	0.000	0.000	0.000
112	A	297	LEU	0	-0.014	-0.029	31.273	0.015	0.015	0.000	0.000	0.000	0.000
113	A	298	TYR	0	-0.002	0.009	34.026	0.016	0.016	0.000	0.000	0.000	0.000
114	A	299	GLU	-1	-0.823	-0.941	31.534	-0.272	-0.272	0.000	0.000	0.000	0.000
115	A	300	LEU	0	-0.047	-0.017	31.909	0.009	0.009	0.000	0.000	0.000	0.000
116	A	301	ALA	0	-0.033	-0.007	36.113	0.012	0.012	0.000	0.000	0.000	0.000
117	A	302	THR	0	-0.013	0.001	38.799	0.013	0.013	0.000	0.000	0.000	0.000
118	A	303	GLY	0	0.094	0.058	39.205	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	304	ARG	1	0.842	0.946	36.440	0.168	0.168	0.000	0.000	0.000	0.000
120	A	305	PHE	0	0.030	-0.009	31.120	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	306	PRO	0	-0.014	-0.009	35.092	0.010	0.010	0.000	0.000	0.000	0.000
122	A	307	TYR	0	-0.085	-0.107	36.243	0.008	0.008	0.000	0.000	0.000	0.000
123	A	308	PRO	0	-0.031	-0.004	36.468	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	309	LYS	1	0.936	0.946	38.705	0.134	0.134	0.000	0.000	0.000	0.000
125	A	310	TRP	0	0.053	0.022	38.796	0.002	0.002	0.000	0.000	0.000	0.000
126	A	311	ASN	0	0.011	0.007	39.544	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	312	SER	0	0.024	0.028	36.314	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	313	VAL	0	0.112	0.037	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	314	PHE	0	0.019	-0.014	33.127	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	315	ASP	-1	-0.856	-0.921	34.249	-0.176	-0.176	0.000	0.000	0.000	0.000
131	A	316	GLN	0	-0.081	-0.048	34.924	0.004	0.004	0.000	0.000	0.000	0.000
132	A	317	LEU	0	-0.040	0.010	29.594	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	318	THR	0	-0.110	-0.057	33.738	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	319	GLN	0	0.032	0.028	35.962	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	320	VAL	0	0.024	0.017	32.353	0.001	0.001	0.000	0.000	0.000	0.000
136	A	321	VAL	0	-0.018	-0.035	33.639	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	322	LYS	1	0.863	0.928	36.427	0.206	0.206	0.000	0.000	0.000	0.000
138	A	323	GLY	0	0.035	0.033	39.480	0.011	0.011	0.000	0.000	0.000	0.000
139	A	324	ASP	-1	-0.854	-0.925	40.462	-0.184	-0.184	0.000	0.000	0.000	0.000
140	A	325	PRO	0	-0.047	0.017	38.454	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	326	PRO	0	0.021	0.041	37.162	0.008	0.008	0.000	0.000	0.000	0.000
142	A	327	GLN	0	0.003	-0.022	39.908	0.004	0.004	0.000	0.000	0.000	0.000
143	A	328	LEU	0	0.061	0.017	39.779	0.004	0.004	0.000	0.000	0.000	0.000
144	A	329	SER	0	-0.078	-0.037	42.263	0.009	0.009	0.000	0.000	0.000	0.000
145	A	330	ASN	0	0.001	0.009	45.182	0.009	0.009	0.000	0.000	0.000	0.000
146	A	331	SER	0	0.034	0.030	47.040	0.005	0.005	0.000	0.000	0.000	0.000
147	A	332	GLU	-1	-0.968	-0.972	48.373	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	333	GLU	-1	-0.905	-0.959	47.951	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	334	ARG	1	0.823	0.897	47.929	0.110	0.110	0.000	0.000	0.000	0.000
150	A	335	GLU	-1	-0.884	-0.937	47.422	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	336	PHE	0	-0.004	-0.008	42.370	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	337	SER	0	-0.034	-0.011	44.969	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	338	PRO	0	0.040	-0.015	45.527	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	339	SER	0	-0.003	-0.008	43.314	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	340	PHE	0	0.066	0.055	36.880	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	341	ILE	0	0.067	0.034	40.552	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	342	ASN	0	-0.063	-0.038	42.097	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	343	PHE	0	-0.019	-0.009	33.351	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	344	VAL	0	0.034	0.002	36.269	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	345	ASN	0	0.044	0.004	36.828	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	346	LEU	0	-0.021	0.022	37.022	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	347	CYS	0	-0.105	-0.038	32.747	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	348	LEU	0	-0.027	0.001	33.143	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	349	THR	0	0.017	0.000	34.631	0.018	0.018	0.000	0.000	0.000	0.000
165	A	350	LYN	0	-0.016	0.016	34.550	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	351	ASP	-1	-0.875	-0.920	35.259	-0.246	-0.246	0.000	0.000	0.000	0.000
167	A	352	GLU	-1	-0.895	-0.944	31.617	-0.339	-0.339	0.000	0.000	0.000	0.000
168	A	353	SER	0	-0.162	-0.101	32.261	0.016	0.016	0.000	0.000	0.000	0.000
169	A	354	LYS	1	0.973	0.976	33.479	0.249	0.249	0.000	0.000	0.000	0.000
170	A	355	ARG	1	0.841	0.937	29.088	0.369	0.369	0.000	0.000	0.000	0.000
171	A	356	PRO	0	0.021	0.015	32.456	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	357	LYS	1	0.940	0.958	27.827	0.411	0.411	0.000	0.000	0.000	0.000
173	A	358	TYR	0	0.088	0.014	24.943	0.015	0.015	0.000	0.000	0.000	0.000
174	A	359	LYS	1	0.921	0.981	29.436	0.344	0.344	0.000	0.000	0.000	0.000
175	A	360	GLU	-1	-0.918	-0.974	31.789	-0.263	-0.263	0.000	0.000	0.000	0.000
176	A	361	LEU	0	0.019	0.016	31.218	0.015	0.015	0.000	0.000	0.000	0.000
177	A	362	LEU	0	-0.024	-0.006	29.322	0.007	0.007	0.000	0.000	0.000	0.000
178	A	363	LYS	1	0.937	0.967	33.173	0.249	0.249	0.000	0.000	0.000	0.000
179	A	364	HIS	0	0.039	0.023	36.365	0.013	0.013	0.000	0.000	0.000	0.000
180	A	365	PRO	0	0.021	-0.008	38.292	0.002	0.002	0.000	0.000	0.000	0.000
181	A	366	PHE	0	0.058	0.035	36.558	0.008	0.008	0.000	0.000	0.000	0.000
182	A	367	ILE	0	-0.026	-0.008	33.667	0.000	0.000	0.000	0.000	0.000	0.000
183	A	368	LEU	0	0.031	0.019	36.961	0.003	0.003	0.000	0.000	0.000	0.000
184	A	369	MET	0	-0.066	-0.012	38.638	0.012	0.012	0.000	0.000	0.000	0.000
185	A	370	TYR	0	0.075	0.021	37.277	0.009	0.009	0.000	0.000	0.000	0.000
186	A	371	GLU	-1	-0.948	-0.987	33.755	-0.245	-0.245	0.000	0.000	0.000	0.000
187	A	372	GLU	-1	-0.942	-0.962	36.281	-0.148	-0.148	0.000	0.000	0.000	0.000
188	A	373	ARG	1	0.799	0.907	37.690	0.172	0.172	0.000	0.000	0.000	0.000
189	A	374	ALA	0	-0.083	-0.047	38.375	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	375	VAL	0	0.042	0.036	39.822	0.009	0.009	0.000	0.000	0.000	0.000
191	A	376	GLU	-1	-0.884	-0.959	39.615	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	377	VAL	0	0.034	0.020	34.999	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	378	ALA	0	0.058	0.021	36.148	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	379	CYS	0	-0.047	-0.017	37.441	0.006	0.006	0.000	0.000	0.000	0.000
195	A	380	TYR	0	0.077	0.029	37.755	0.006	0.006	0.000	0.000	0.000	0.000
196	A	381	VAL	0	0.002	-0.008	34.148	0.002	0.002	0.000	0.000	0.000	0.000
197	A	382	CYS	0	-0.053	-0.022	37.374	0.004	0.004	0.000	0.000	0.000	0.000
198	A	383	LYS	1	0.980	1.015	38.654	0.077	0.077	0.000	0.000	0.000	0.000
199	A	384	ILE	0	-0.024	-0.022	38.841	0.005	0.005	0.000	0.000	0.000	0.000
200	A	385	LEU	0	-0.036	-0.020	33.895	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	386	ASP	-1	-0.911	-0.963	38.143	-0.068	-0.068	0.000	0.000	0.000	0.000
202	A	387	GLN	0	-0.069	-0.037	40.547	0.002	0.002	0.000	0.000	0.000	0.000
203	A	388	MET	0	-0.074	0.004	34.867	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:GLN)