FMO DATABASE

FMODB ID: MV17Z

Calculation Name: 3VUT-B-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: B

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	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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3629233.164504
FMO2-HF: Nuclear repulsion	3520084.564427
FMO2-HF: Total energy	-109148.600077
FMO2-MP2: Total energy	-109463.181461

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(B:79:MET)

Summations of interaction energy for fragment #1(B:79:MET)

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.
-17.517	-14.667	19.328	-10.491	-11.689	-0.028

Interaction energy analysis for fragmet #1(B:79:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.003

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	B	81	ILE	0	-0.058	-0.040	3.598	-0.113	1.674	-0.003	-0.854	-0.931	0.003
4	B	82	GLU	-1	-0.882	-0.926	7.112	0.613	0.613	0.000	0.000	0.000	0.000
5	B	83	SER	0	-0.033	-0.026	9.714	-0.068	-0.068	0.000	0.000	0.000	0.000
6	B	84	SER	0	0.000	-0.016	13.419	0.072	0.072	0.000	0.000	0.000	0.000
7	B	85	GLY	0	0.001	0.020	16.804	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	86	LYS	1	0.926	0.934	19.293	0.113	0.113	0.000	0.000	0.000	0.000
9	B	87	LEU	0	-0.040	-0.018	22.673	0.002	0.002	0.000	0.000	0.000	0.000
10	B	88	LYS	1	0.824	0.913	18.755	0.020	0.020	0.000	0.000	0.000	0.000
11	B	89	ILE	0	-0.041	-0.019	20.061	0.011	0.011	0.000	0.000	0.000	0.000
12	B	90	SER	0	0.059	0.034	17.973	0.011	0.011	0.000	0.000	0.000	0.000
13	B	91	PRO	0	-0.008	-0.013	14.238	-0.038	-0.038	0.000	0.000	0.000	0.000
14	B	92	GLU	-1	-0.814	-0.894	12.804	-0.077	-0.077	0.000	0.000	0.000	0.000
15	B	93	GLN	0	0.008	-0.018	7.753	-0.152	-0.152	0.000	0.000	0.000	0.000
16	B	94	HIS	0	-0.041	-0.007	7.837	0.092	0.092	0.000	0.000	0.000	0.000
17	B	95	TRP	0	-0.002	-0.026	4.036	-0.756	-0.474	0.000	-0.054	-0.228	0.000
18	B	96	ASP	-1	-0.910	-0.943	2.746	-4.388	-3.007	0.381	-0.753	-1.009	-0.010
19	B	97	PHE	0	0.010	0.020	2.486	-2.018	-1.652	9.097	-4.019	-5.445	-0.016
20	B	98	THR	0	-0.025	-0.010	5.293	0.206	0.319	-0.001	-0.006	-0.106	0.000
21	B	99	ALA	0	-0.003	-0.009	8.345	0.012	0.012	0.000	0.000	0.000	0.000
22	B	100	GLU	-1	-0.860	-0.917	10.215	-0.416	-0.416	0.000	0.000	0.000	0.000
23	B	101	ASH	0	-0.018	-0.034	11.470	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	102	LEU	0	-0.049	-0.028	14.577	0.026	0.026	0.000	0.000	0.000	0.000
25	B	103	LYS	1	0.864	0.924	18.357	0.324	0.324	0.000	0.000	0.000	0.000
26	B	104	ASP	-1	-0.859	-0.941	19.471	-0.238	-0.238	0.000	0.000	0.000	0.000
27	B	105	LEU	0	0.026	0.027	22.950	0.008	0.008	0.000	0.000	0.000	0.000
28	B	106	GLY	0	0.022	0.021	22.816	-0.026	-0.026	0.000	0.000	0.000	0.000
29	B	107	GLU	-1	-0.914	-0.952	22.556	-0.241	-0.241	0.000	0.000	0.000	0.000
30	B	115	SER	0	-0.004	0.005	19.041	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	116	VAL	0	-0.044	-0.036	18.102	-0.044	-0.044	0.000	0.000	0.000	0.000
32	B	117	ASN	0	-0.017	-0.036	17.840	0.013	0.013	0.000	0.000	0.000	0.000
33	B	118	LYS	1	0.894	0.955	18.008	0.265	0.265	0.000	0.000	0.000	0.000
34	B	119	MET	0	-0.047	0.014	13.893	0.013	0.013	0.000	0.000	0.000	0.000
35	B	120	VAL	0	0.030	-0.002	16.798	0.041	0.041	0.000	0.000	0.000	0.000
36	B	121	HIS	0	0.070	0.000	9.676	-0.056	-0.056	0.000	0.000	0.000	0.000
37	B	122	LYS	1	0.813	0.905	14.358	0.561	0.561	0.000	0.000	0.000	0.000
38	B	123	PRO	0	0.021	0.016	12.752	0.068	0.068	0.000	0.000	0.000	0.000
39	B	124	SER	0	0.030	0.019	14.075	0.051	0.051	0.000	0.000	0.000	0.000
40	B	125	GLY	0	-0.026	-0.005	16.074	0.054	0.054	0.000	0.000	0.000	0.000
41	B	126	GLN	0	-0.038	-0.024	15.665	0.050	0.050	0.000	0.000	0.000	0.000
42	B	127	ILE	0	-0.028	-0.022	16.412	-0.059	-0.059	0.000	0.000	0.000	0.000
43	B	128	MET	0	-0.006	0.012	12.307	0.055	0.055	0.000	0.000	0.000	0.000
44	B	129	ALA	0	-0.007	-0.008	15.942	0.000	0.000	0.000	0.000	0.000	0.000
45	B	130	VAL	0	0.018	0.010	12.138	0.011	0.011	0.000	0.000	0.000	0.000
46	B	131	LYS	1	0.791	0.867	13.875	0.379	0.379	0.000	0.000	0.000	0.000
47	B	132	ARG	1	0.847	0.938	14.453	0.602	0.602	0.000	0.000	0.000	0.000
48	B	133	ILE	0	0.001	-0.010	12.291	0.078	0.078	0.000	0.000	0.000	0.000
49	B	134	ARG	1	0.889	0.953	14.591	0.401	0.401	0.000	0.000	0.000	0.000
50	B	135	SER	0	0.030	0.009	14.614	0.078	0.078	0.000	0.000	0.000	0.000
51	B	136	THR	0	-0.032	0.003	12.379	-0.070	-0.070	0.000	0.000	0.000	0.000
52	B	137	VAL	0	-0.004	-0.024	13.927	0.057	0.057	0.000	0.000	0.000	0.000
53	B	138	ASP	-1	-0.929	-0.954	13.168	-0.493	-0.493	0.000	0.000	0.000	0.000
54	B	139	GLU	-1	-0.786	-0.876	10.196	-0.795	-0.795	0.000	0.000	0.000	0.000
55	B	140	LYS	1	0.805	0.884	8.411	1.414	1.414	0.000	0.000	0.000	0.000
56	B	141	GLU	-1	-0.886	-0.933	3.307	-6.284	-5.170	0.039	-0.493	-0.660	-0.004
57	B	142	GLN	0	-0.062	-0.057	6.806	0.123	0.123	0.000	0.000	0.000	0.000
58	B	143	LYN	0	-0.029	-0.006	9.029	0.088	0.088	0.000	0.000	0.000	0.000
59	B	144	GLN	0	-0.075	-0.055	1.963	-7.740	-10.360	9.819	-4.247	-2.952	-0.001
60	B	145	LEU	0	0.073	0.044	4.277	0.301	0.427	-0.001	-0.009	-0.116	0.000
61	B	146	LEU	0	-0.078	-0.027	7.770	0.208	0.208	0.000	0.000	0.000	0.000
62	B	147	MET	0	-0.040	-0.028	7.840	-0.012	-0.012	0.000	0.000	0.000	0.000
63	B	148	ASP	-1	-0.850	-0.948	5.133	1.288	1.364	-0.001	-0.003	-0.072	0.000
64	B	149	LEU	0	0.041	0.040	8.160	0.126	0.126	0.000	0.000	0.000	0.000
65	B	150	ASP	-1	-0.851	-0.940	9.525	-0.069	-0.069	0.000	0.000	0.000	0.000
66	B	151	VAL	0	-0.065	-0.040	13.300	0.021	0.021	0.000	0.000	0.000	0.000
67	B	152	VAL	0	-0.012	0.015	10.037	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	153	MET	0	0.036	0.025	10.532	0.028	0.028	0.000	0.000	0.000	0.000
69	B	154	ARG	1	0.904	0.929	13.560	-0.087	-0.087	0.000	0.000	0.000	0.000
70	B	155	SER	0	-0.062	-0.041	16.604	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	156	SER	0	-0.020	-0.005	14.935	-0.029	-0.029	0.000	0.000	0.000	0.000
72	B	157	ASP	-1	-0.903	-0.945	17.260	0.150	0.150	0.000	0.000	0.000	0.000
73	B	158	CYS	0	-0.069	0.000	19.503	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	159	PRO	0	0.034	0.020	22.014	-0.015	-0.015	0.000	0.000	0.000	0.000
75	B	160	TYR	0	-0.018	-0.025	23.031	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	161	ILE	0	-0.010	-0.009	19.838	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	162	VAL	0	-0.080	-0.035	18.777	0.007	0.007	0.000	0.000	0.000	0.000
78	B	163	GLN	0	0.018	0.008	14.877	0.032	0.032	0.000	0.000	0.000	0.000
79	B	164	PHE	0	-0.027	-0.042	11.914	-0.062	-0.062	0.000	0.000	0.000	0.000
80	B	165	TYR	0	-0.030	-0.027	10.871	0.051	0.051	0.000	0.000	0.000	0.000
81	B	166	GLY	0	0.089	0.049	6.784	0.091	0.091	0.000	0.000	0.000	0.000
82	B	167	ALA	0	-0.035	-0.028	5.205	0.048	0.048	0.000	0.000	0.000	0.000
83	B	168	LEU	0	0.036	0.035	4.009	-0.920	-0.828	-0.001	-0.046	-0.045	0.000
84	B	169	PHE	0	-0.002	0.008	4.695	0.679	0.812	-0.001	-0.007	-0.125	0.000
85	B	170	ARG	1	0.871	0.920	7.927	0.747	0.747	0.000	0.000	0.000	0.000
86	B	171	GLU	-1	-0.806	-0.882	10.282	-0.416	-0.416	0.000	0.000	0.000	0.000
87	B	172	GLY	0	0.043	0.023	12.149	-0.061	-0.061	0.000	0.000	0.000	0.000
88	B	173	ASP	-1	-0.858	-0.919	13.000	-0.648	-0.648	0.000	0.000	0.000	0.000
89	B	174	CYS	0	-0.030	-0.040	9.718	-0.187	-0.187	0.000	0.000	0.000	0.000
90	B	175	TRP	0	-0.105	-0.058	9.191	0.222	0.222	0.000	0.000	0.000	0.000
91	B	176	ILE	0	0.058	0.008	8.479	-0.162	-0.162	0.000	0.000	0.000	0.000
92	B	177	CYM	-1	-0.795	-0.838	9.601	-0.793	-0.793	0.000	0.000	0.000	0.000
93	B	178	MET	0	-0.047	-0.009	11.454	0.094	0.094	0.000	0.000	0.000	0.000
94	B	179	GLU	-1	-0.745	-0.848	14.711	-0.108	-0.108	0.000	0.000	0.000	0.000
95	B	180	LEU	0	-0.067	-0.027	17.306	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	181	MET	0	-0.021	-0.013	20.247	0.017	0.017	0.000	0.000	0.000	0.000
97	B	182	SER	0	0.027	0.009	23.808	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	183	THR	0	-0.023	-0.009	27.054	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	184	SER	0	-0.002	-0.014	28.095	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	185	PHE	0	0.058	0.006	30.064	0.000	0.000	0.000	0.000	0.000	0.000
101	B	186	ASP	-1	-0.807	-0.869	32.669	-0.079	-0.079	0.000	0.000	0.000	0.000
102	B	187	LYS	1	0.885	0.954	29.116	0.115	0.115	0.000	0.000	0.000	0.000
103	B	188	PHE	0	0.012	-0.004	33.551	0.002	0.002	0.000	0.000	0.000	0.000
104	B	189	TYR	0	0.031	-0.031	35.839	0.001	0.001	0.000	0.000	0.000	0.000
105	B	190	LYS	1	0.821	0.906	36.940	0.071	0.071	0.000	0.000	0.000	0.000
106	B	191	TYR	0	-0.060	-0.029	34.156	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	192	VAL	0	0.009	0.023	40.377	0.001	0.001	0.000	0.000	0.000	0.000
108	B	193	TYR	0	-0.018	-0.002	43.212	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	194	SER	0	-0.011	-0.010	43.549	0.001	0.001	0.000	0.000	0.000	0.000
110	B	195	VAL	0	-0.080	-0.061	45.759	0.001	0.001	0.000	0.000	0.000	0.000
111	B	196	LEU	0	-0.063	0.002	44.706	0.001	0.001	0.000	0.000	0.000	0.000
112	B	197	ASP	-1	-0.866	-0.927	47.305	-0.036	-0.036	0.000	0.000	0.000	0.000
113	B	198	ASP	-1	-0.797	-0.959	43.719	-0.038	-0.038	0.000	0.000	0.000	0.000
114	B	199	VAL	0	-0.073	-0.009	44.559	0.000	0.000	0.000	0.000	0.000	0.000
115	B	200	ILE	0	0.000	0.010	38.680	0.002	0.002	0.000	0.000	0.000	0.000
116	B	201	PRO	0	0.047	0.021	41.549	0.002	0.002	0.000	0.000	0.000	0.000
117	B	202	GLU	-1	-0.665	-0.817	41.219	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	203	GLU	-1	-0.866	-0.916	40.737	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	204	ILE	0	-0.039	-0.017	36.272	0.001	0.001	0.000	0.000	0.000	0.000
120	B	205	LEU	0	0.027	0.023	36.588	0.000	0.000	0.000	0.000	0.000	0.000
121	B	206	GLY	0	0.030	0.031	37.426	0.000	0.000	0.000	0.000	0.000	0.000
122	B	207	LYS	1	0.830	0.918	33.902	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	208	ILE	0	0.008	0.009	32.668	0.000	0.000	0.000	0.000	0.000	0.000
124	B	209	THR	0	-0.029	-0.015	32.749	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	210	LEU	0	-0.040	-0.005	32.458	0.001	0.001	0.000	0.000	0.000	0.000
126	B	211	ALA	0	0.007	0.008	28.746	0.004	0.004	0.000	0.000	0.000	0.000
127	B	212	THR	0	-0.013	-0.028	28.870	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	213	VAL	0	-0.024	-0.016	29.963	0.000	0.000	0.000	0.000	0.000	0.000
129	B	214	LYS	1	0.801	0.885	28.497	-0.029	-0.029	0.000	0.000	0.000	0.000
130	B	215	ALA	0	0.030	0.010	25.597	0.007	0.007	0.000	0.000	0.000	0.000
131	B	216	LEU	0	-0.002	-0.007	26.178	0.000	0.000	0.000	0.000	0.000	0.000
132	B	217	ASN	0	-0.034	-0.031	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	218	HIS	0	0.009	-0.001	20.178	0.000	0.000	0.000	0.000	0.000	0.000
134	B	219	LEU	0	-0.039	-0.015	21.664	0.004	0.004	0.000	0.000	0.000	0.000
135	B	220	LYS	1	0.836	0.903	25.002	-0.029	-0.029	0.000	0.000	0.000	0.000
136	B	221	GLU	-1	-0.876	-0.912	24.889	0.042	0.042	0.000	0.000	0.000	0.000
137	B	222	ASN	0	0.003	0.038	20.678	0.020	0.020	0.000	0.000	0.000	0.000
138	B	223	LEU	0	-0.016	-0.013	21.426	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	224	LYS	1	1.010	0.993	20.681	0.059	0.059	0.000	0.000	0.000	0.000
140	B	225	ILE	0	-0.033	-0.007	21.909	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	226	ILE	0	-0.020	-0.001	24.536	0.010	0.010	0.000	0.000	0.000	0.000
142	B	227	HIS	0	0.047	0.014	27.929	0.007	0.007	0.000	0.000	0.000	0.000
143	B	228	ARG	1	0.888	0.955	24.698	0.113	0.113	0.000	0.000	0.000	0.000
144	B	229	ASP	-1	-0.832	-0.929	27.759	-0.070	-0.070	0.000	0.000	0.000	0.000
145	B	230	ILE	0	-0.094	-0.031	29.009	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	231	LYS	1	0.822	0.902	31.436	0.074	0.074	0.000	0.000	0.000	0.000
147	B	232	PRO	0	-0.004	-0.004	28.642	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	233	SER	0	-0.039	-0.005	27.720	0.001	0.001	0.000	0.000	0.000	0.000
149	B	234	ASN	0	0.107	0.048	26.912	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	235	ILE	0	-0.035	-0.012	23.846	0.001	0.001	0.000	0.000	0.000	0.000
151	B	236	LEU	0	-0.009	0.016	27.191	0.009	0.009	0.000	0.000	0.000	0.000
152	B	237	LEU	0	0.040	0.019	23.053	-0.013	-0.013	0.000	0.000	0.000	0.000
153	B	238	ASP	-1	-0.843	-0.908	27.130	-0.057	-0.057	0.000	0.000	0.000	0.000
154	B	239	ARG	1	0.899	0.931	28.161	0.040	0.040	0.000	0.000	0.000	0.000
155	B	240	SER	0	0.021	0.009	25.593	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	241	GLY	0	0.008	0.020	26.591	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	242	ASN	0	-0.005	-0.002	22.129	0.008	0.008	0.000	0.000	0.000	0.000
158	B	243	ILE	0	-0.009	-0.024	24.399	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	244	LYS	1	0.934	0.967	21.773	0.166	0.166	0.000	0.000	0.000	0.000
160	B	245	LEU	0	0.061	0.037	19.320	0.009	0.009	0.000	0.000	0.000	0.000
161	B	246	CYS	0	-0.087	-0.060	18.770	-0.028	-0.028	0.000	0.000	0.000	0.000
162	B	247	ASP	-1	-0.745	-0.858	15.371	-0.281	-0.281	0.000	0.000	0.000	0.000
163	B	248	PHE	0	0.011	0.022	18.360	-0.024	-0.024	0.000	0.000	0.000	0.000
164	B	249	GLY	0	0.030	-0.010	19.053	0.016	0.016	0.000	0.000	0.000	0.000
165	B	250	ILE	0	0.077	0.038	11.730	0.007	0.007	0.000	0.000	0.000	0.000
166	B	251	SER	0	0.024	0.009	15.716	-0.013	-0.013	0.000	0.000	0.000	0.000
167	B	252	GLY	0	-0.033	-0.015	17.847	0.000	0.000	0.000	0.000	0.000	0.000
168	B	253	GLN	0	-0.037	-0.012	14.082	0.036	0.036	0.000	0.000	0.000	0.000
169	B	254	LEU	0	0.000	-0.007	12.324	0.002	0.002	0.000	0.000	0.000	0.000
170	B	255	VAL	0	0.027	0.025	16.218	0.009	0.009	0.000	0.000	0.000	0.000
171	B	256	ASP	-1	-0.796	-0.882	19.998	-0.158	-0.158	0.000	0.000	0.000	0.000
172	B	257	SER	0	-0.050	-0.016	16.201	0.011	0.011	0.000	0.000	0.000	0.000
173	B	258	ILE	0	0.005	-0.019	16.124	-0.011	-0.011	0.000	0.000	0.000	0.000
174	B	259	ALA	0	-0.051	-0.030	19.982	0.023	0.023	0.000	0.000	0.000	0.000
175	B	260	LYS	1	0.805	0.908	19.037	0.205	0.205	0.000	0.000	0.000	0.000
176	B	261	THR	0	-0.013	-0.012	24.558	0.017	0.017	0.000	0.000	0.000	0.000
177	B	262	ARG	1	0.888	0.947	23.167	0.154	0.154	0.000	0.000	0.000	0.000
178	B	263	ASP	-1	-0.919	-0.957	28.209	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	264	ALA	0	0.026	0.030	28.523	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	265	GLY	0	-0.098	-0.062	24.312	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	286	VAL	0	0.034	0.011	38.442	0.000	0.000	0.000	0.000	0.000	0.000
182	B	287	ARG	1	0.807	0.876	33.403	0.017	0.017	0.000	0.000	0.000	0.000
183	B	288	SER	0	0.014	0.009	35.757	0.002	0.002	0.000	0.000	0.000	0.000
184	B	289	ASP	-1	-0.726	-0.823	32.539	-0.025	-0.025	0.000	0.000	0.000	0.000
185	B	290	VAL	0	0.050	0.036	34.487	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	291	TRP	0	0.003	-0.016	36.802	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	292	SER	0	-0.032	-0.015	34.862	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	293	LEU	0	0.024	0.009	33.640	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	294	GLY	0	0.027	0.003	36.183	0.000	0.000	0.000	0.000	0.000	0.000
190	B	295	ILE	0	-0.012	-0.016	39.212	0.000	0.000	0.000	0.000	0.000	0.000
191	B	296	THR	0	-0.035	-0.029	34.232	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	297	LEU	0	0.002	-0.012	36.102	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	298	TYR	0	-0.010	-0.005	39.131	0.002	0.002	0.000	0.000	0.000	0.000
194	B	299	GLU	-1	-0.795	-0.870	38.625	-0.057	-0.057	0.000	0.000	0.000	0.000
195	B	300	LEU	0	-0.061	-0.048	35.107	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	301	ALA	0	0.016	0.019	39.816	0.001	0.001	0.000	0.000	0.000	0.000
197	B	302	THR	0	-0.040	0.003	43.160	0.002	0.002	0.000	0.000	0.000	0.000
198	B	303	GLY	0	0.104	0.055	43.637	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	304	ARG	1	0.826	0.907	43.296	0.040	0.040	0.000	0.000	0.000	0.000
200	B	305	PHE	0	0.037	0.040	40.305	0.002	0.002	0.000	0.000	0.000	0.000
201	B	306	PRO	0	0.021	-0.005	42.485	0.002	0.002	0.000	0.000	0.000	0.000
202	B	307	TYR	0	0.029	-0.016	37.621	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	308	PRO	0	0.007	0.007	37.367	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	309	LYS	1	0.797	0.925	34.862	0.057	0.057	0.000	0.000	0.000	0.000
205	B	310	TRP	0	0.029	0.032	34.316	0.003	0.003	0.000	0.000	0.000	0.000
206	B	311	ASN	0	0.070	0.044	37.686	0.004	0.004	0.000	0.000	0.000	0.000
207	B	312	SER	0	-0.044	-0.037	39.660	0.003	0.003	0.000	0.000	0.000	0.000
208	B	313	VAL	0	0.009	-0.013	42.002	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	314	PHE	0	-0.031	-0.012	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	315	ASP	-1	-0.816	-0.894	41.865	-0.039	-0.039	0.000	0.000	0.000	0.000
211	B	316	GLN	0	-0.076	-0.046	44.749	0.004	0.004	0.000	0.000	0.000	0.000
212	B	317	LEU	0	-0.022	-0.023	47.198	0.003	0.003	0.000	0.000	0.000	0.000
213	B	318	THR	0	-0.038	-0.033	44.848	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	319	GLN	0	0.001	-0.003	40.937	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	320	VAL	0	-0.002	0.010	45.529	0.000	0.000	0.000	0.000	0.000	0.000
216	B	321	VAL	0	0.034	0.050	48.033	0.003	0.003	0.000	0.000	0.000	0.000
217	B	322	LYS	1	0.921	0.954	50.323	0.024	0.024	0.000	0.000	0.000	0.000
218	B	323	GLY	0	-0.016	-0.002	52.387	0.001	0.001	0.000	0.000	0.000	0.000
219	B	324	ASP	-1	-0.837	-0.915	51.555	-0.017	-0.017	0.000	0.000	0.000	0.000
220	B	325	PRO	0	-0.056	-0.024	47.624	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	326	PRO	0	0.036	0.004	45.176	0.001	0.001	0.000	0.000	0.000	0.000
222	B	327	GLN	0	-0.047	-0.015	47.704	0.001	0.001	0.000	0.000	0.000	0.000
223	B	328	LEU	0	-0.008	-0.006	45.380	0.001	0.001	0.000	0.000	0.000	0.000
224	B	329	SER	0	0.020	0.028	48.771	0.001	0.001	0.000	0.000	0.000	0.000
225	B	330	ASN	0	0.006	-0.004	50.422	0.000	0.000	0.000	0.000	0.000	0.000
226	B	331	SER	0	-0.039	-0.022	52.738	0.001	0.001	0.000	0.000	0.000	0.000
227	B	332	GLU	-1	-0.938	-0.969	51.305	-0.030	-0.030	0.000	0.000	0.000	0.000
228	B	333	GLU	-1	-0.836	-0.892	50.055	-0.023	-0.023	0.000	0.000	0.000	0.000
229	B	334	ARG	1	0.769	0.853	51.679	0.016	0.016	0.000	0.000	0.000	0.000
230	B	335	GLU	-1	-0.910	-0.952	50.296	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	336	PHE	0	0.004	0.017	44.588	0.001	0.001	0.000	0.000	0.000	0.000
232	B	337	SER	0	-0.065	-0.065	46.320	0.002	0.002	0.000	0.000	0.000	0.000
233	B	338	PRO	0	0.015	-0.009	48.583	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	339	SER	0	-0.027	-0.034	46.338	0.000	0.000	0.000	0.000	0.000	0.000
235	B	340	PHE	0	0.013	0.021	40.940	0.001	0.001	0.000	0.000	0.000	0.000
236	B	341	ILE	0	0.035	0.027	44.459	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	342	ASN	0	0.026	0.010	46.306	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	343	PHE	0	-0.027	-0.014	37.497	0.002	0.002	0.000	0.000	0.000	0.000
239	B	344	VAL	0	0.035	0.014	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	345	ASN	0	0.009	-0.013	43.315	0.000	0.000	0.000	0.000	0.000	0.000
241	B	346	LEU	0	-0.010	0.000	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	347	CYS	0	-0.055	-0.001	40.075	0.000	0.000	0.000	0.000	0.000	0.000
243	B	348	LEU	0	-0.034	-0.002	41.762	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	349	THR	0	0.010	-0.021	43.828	0.000	0.000	0.000	0.000	0.000	0.000
245	B	350	LYS	1	0.860	0.917	45.962	0.015	0.015	0.000	0.000	0.000	0.000
246	B	351	ASP	-1	-0.812	-0.877	47.325	-0.012	-0.012	0.000	0.000	0.000	0.000
247	B	352	GLU	-1	-0.762	-0.873	42.443	-0.010	-0.010	0.000	0.000	0.000	0.000
248	B	353	SER	0	-0.088	-0.053	42.945	0.003	0.003	0.000	0.000	0.000	0.000
249	B	354	LYS	1	0.795	0.855	43.670	0.008	0.008	0.000	0.000	0.000	0.000
250	B	355	ARG	1	0.910	0.980	40.379	0.020	0.020	0.000	0.000	0.000	0.000
251	B	356	PRO	0	-0.007	0.008	39.393	0.002	0.002	0.000	0.000	0.000	0.000
252	B	357	LYS	1	0.799	0.888	36.471	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	358	TYR	0	0.039	-0.018	32.413	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	359	LYS	1	0.852	0.921	30.344	-0.040	-0.040	0.000	0.000	0.000	0.000
255	B	360	GLU	-1	-0.774	-0.877	35.735	0.012	0.012	0.000	0.000	0.000	0.000
256	B	361	LEU	0	0.032	0.012	36.246	0.000	0.000	0.000	0.000	0.000	0.000
257	B	362	LEU	0	0.007	-0.010	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	363	LYS	1	0.900	0.953	35.833	-0.027	-0.027	0.000	0.000	0.000	0.000
259	B	364	HIS	0	0.002	0.026	39.034	0.002	0.002	0.000	0.000	0.000	0.000
260	B	365	PRO	0	0.025	-0.003	40.873	0.001	0.001	0.000	0.000	0.000	0.000
261	B	366	PHE	0	0.004	0.009	39.366	0.001	0.001	0.000	0.000	0.000	0.000
262	B	367	ILE	0	-0.030	-0.008	35.311	0.000	0.000	0.000	0.000	0.000	0.000
263	B	368	LEU	0	0.002	-0.012	37.707	0.001	0.001	0.000	0.000	0.000	0.000
264	B	369	MET	0	-0.050	0.001	38.699	0.001	0.001	0.000	0.000	0.000	0.000
265	B	370	TYR	0	0.049	0.013	38.179	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	371	GLU	-1	-0.824	-0.882	32.654	0.033	0.033	0.000	0.000	0.000	0.000
267	B	372	GLU	-1	-0.860	-0.915	34.806	0.021	0.021	0.000	0.000	0.000	0.000
268	B	373	ARG	1	0.746	0.839	37.037	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:79:MET)