FMO DATABASE

FMODB ID: 94V62

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3629934.020837
FMO2-HF: Nuclear repulsion	3520791.30906
FMO2-HF: Total energy	-109142.711777
FMO2-MP2: Total energy	-109458.114327

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.
-6.259	-9.034	27.879	-12.44	-12.664	-0.023

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 : 0.037 / q_NPA : -0.040

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	-0.055	-0.034	3.297	-0.745	0.847	0.022	-0.553	-1.061	0.002
4	B	82	GLU	-1	-0.861	-0.925	7.009	0.187	0.187	0.000	0.000	0.000	0.000
5	B	83	SER	0	-0.011	0.002	9.382	-0.015	-0.015	0.000	0.000	0.000	0.000
6	B	84	SER	0	0.008	-0.009	13.104	0.080	0.080	0.000	0.000	0.000	0.000
7	B	85	GLY	0	0.017	0.040	16.345	0.007	0.007	0.000	0.000	0.000	0.000
8	B	86	LYS	1	0.899	0.923	18.548	0.236	0.236	0.000	0.000	0.000	0.000
9	B	87	LEU	0	-0.033	-0.023	22.174	0.005	0.005	0.000	0.000	0.000	0.000
10	B	88	LYS	1	0.888	0.946	19.644	0.194	0.194	0.000	0.000	0.000	0.000
11	B	89	ILE	0	-0.018	-0.015	19.005	0.004	0.004	0.000	0.000	0.000	0.000
12	B	90	SER	0	0.005	0.012	18.050	0.022	0.022	0.000	0.000	0.000	0.000
13	B	91	PRO	0	-0.021	-0.015	13.505	-0.025	-0.025	0.000	0.000	0.000	0.000
14	B	92	GLU	-1	-0.851	-0.912	12.402	-0.296	-0.296	0.000	0.000	0.000	0.000
15	B	93	GLN	0	-0.014	-0.021	7.215	-0.078	-0.078	0.000	0.000	0.000	0.000
16	B	94	HIS	0	-0.095	-0.061	7.518	0.218	0.218	0.000	0.000	0.000	0.000
17	B	95	TRP	0	-0.007	-0.030	3.861	-1.094	-0.750	0.002	-0.069	-0.277	0.000
18	B	96	ASP	-1	-0.933	-0.957	2.687	-3.463	-2.494	1.299	-0.855	-1.413	-0.011
19	B	97	PHE	0	0.018	0.086	2.179	2.325	-5.084	24.312	-9.627	-7.276	-0.006
20	B	98	THR	0	0.000	-0.011	5.665	0.198	0.198	0.000	0.000	0.000	0.000
21	B	99	ALA	0	-0.001	0.007	7.971	-0.200	-0.200	0.000	0.000	0.000	0.000
22	B	100	GLU	-1	-0.901	-0.954	10.199	-0.466	-0.466	0.000	0.000	0.000	0.000
23	B	101	ASH	0	0.013	-0.039	11.267	-0.096	-0.096	0.000	0.000	0.000	0.000
24	B	102	LEU	0	-0.065	-0.004	14.630	0.035	0.035	0.000	0.000	0.000	0.000
25	B	103	LYS	1	0.922	0.950	17.166	0.316	0.316	0.000	0.000	0.000	0.000
26	B	104	ASP	-1	-0.888	-0.979	19.093	-0.284	-0.284	0.000	0.000	0.000	0.000
27	B	105	LEU	0	-0.004	0.004	22.497	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	106	GLY	0	0.016	0.030	22.437	-0.024	-0.024	0.000	0.000	0.000	0.000
29	B	107	GLU	-1	-0.985	-0.998	22.603	-0.328	-0.328	0.000	0.000	0.000	0.000
30	B	115	SER	0	-0.097	-0.065	18.490	0.022	0.022	0.000	0.000	0.000	0.000
31	B	116	VAL	0	0.102	0.058	17.800	-0.050	-0.050	0.000	0.000	0.000	0.000
32	B	117	ASN	0	-0.031	-0.035	17.705	0.029	0.029	0.000	0.000	0.000	0.000
33	B	118	LYS	1	0.998	1.041	18.171	0.331	0.331	0.000	0.000	0.000	0.000
34	B	119	MET	0	-0.056	-0.016	14.095	0.013	0.013	0.000	0.000	0.000	0.000
35	B	120	VAL	0	-0.035	-0.024	16.782	0.020	0.020	0.000	0.000	0.000	0.000
36	B	121	HIS	0	0.070	0.055	9.702	0.020	0.020	0.000	0.000	0.000	0.000
37	B	122	LYS	1	0.829	0.916	14.445	0.620	0.620	0.000	0.000	0.000	0.000
38	B	123	PRO	0	0.043	0.026	12.608	0.072	0.072	0.000	0.000	0.000	0.000
39	B	124	SER	0	0.044	0.029	13.244	0.060	0.060	0.000	0.000	0.000	0.000
40	B	125	GLY	0	0.005	-0.003	15.186	0.067	0.067	0.000	0.000	0.000	0.000
41	B	126	GLN	0	-0.053	-0.034	15.287	0.088	0.088	0.000	0.000	0.000	0.000
42	B	127	ILE	0	-0.037	-0.030	16.015	-0.074	-0.074	0.000	0.000	0.000	0.000
43	B	128	MET	0	-0.006	0.021	12.530	0.064	0.064	0.000	0.000	0.000	0.000
44	B	129	ALA	0	0.017	0.005	16.077	0.030	0.030	0.000	0.000	0.000	0.000
45	B	130	VAL	0	0.034	0.010	12.455	-0.017	-0.017	0.000	0.000	0.000	0.000
46	B	131	LYS	1	0.807	0.868	13.828	0.574	0.574	0.000	0.000	0.000	0.000
47	B	132	ARG	1	0.839	0.953	14.163	0.758	0.758	0.000	0.000	0.000	0.000
48	B	133	ILE	0	0.012	0.029	12.485	0.082	0.082	0.000	0.000	0.000	0.000
49	B	134	ARG	1	0.923	0.917	14.382	0.483	0.483	0.000	0.000	0.000	0.000
50	B	135	SER	0	0.027	-0.065	15.043	0.075	0.075	0.000	0.000	0.000	0.000
51	B	136	THR	0	0.201	0.335	12.720	-0.025	-0.025	0.000	0.000	0.000	0.000
52	B	137	VAL	0	-0.217	-0.254	14.451	0.078	0.078	0.000	0.000	0.000	0.000
53	B	138	ASP	-1	-0.962	-0.981	13.444	-0.167	-0.167	0.000	0.000	0.000	0.000
54	B	139	GLU	-1	-0.829	-0.903	11.051	0.025	0.025	0.000	0.000	0.000	0.000
55	B	140	LYS	1	0.797	0.896	8.392	0.982	0.982	0.000	0.000	0.000	0.000
56	B	141	GLU	-1	-0.863	-0.941	4.357	-1.365	-1.072	-0.001	-0.031	-0.261	0.000
57	B	142	GLN	0	-0.031	-0.016	6.887	-0.195	-0.195	0.000	0.000	0.000	0.000
58	B	143	LYN	0	0.022	-0.003	9.253	-0.016	-0.016	0.000	0.000	0.000	0.000
59	B	144	GLN	0	-0.083	-0.047	2.162	-1.942	-1.090	2.247	-1.140	-1.959	-0.008
60	B	145	LEU	0	0.054	0.022	5.140	0.175	0.175	0.000	0.000	0.000	0.000
61	B	146	LEU	0	-0.105	-0.044	7.343	0.173	0.173	0.000	0.000	0.000	0.000
62	B	147	MET	0	-0.050	-0.040	7.367	0.057	0.057	0.000	0.000	0.000	0.000
63	B	148	ASP	-1	-0.827	-0.939	4.105	-1.487	-1.300	-0.001	-0.031	-0.156	0.000
64	B	149	LEU	0	0.055	0.042	7.659	0.203	0.203	0.000	0.000	0.000	0.000
65	B	150	ASP	-1	-0.902	-0.980	9.687	-0.249	-0.249	0.000	0.000	0.000	0.000
66	B	151	VAL	0	0.011	0.006	12.203	-0.062	-0.062	0.000	0.000	0.000	0.000
67	B	152	VAL	0	0.000	0.030	9.467	0.053	0.053	0.000	0.000	0.000	0.000
68	B	153	MET	0	0.022	0.026	10.495	0.056	0.056	0.000	0.000	0.000	0.000
69	B	154	ARG	1	0.866	0.917	13.343	0.093	0.093	0.000	0.000	0.000	0.000
70	B	155	SER	0	-0.090	-0.047	15.784	0.013	0.013	0.000	0.000	0.000	0.000
71	B	156	SER	0	-0.038	-0.021	14.220	0.012	0.012	0.000	0.000	0.000	0.000
72	B	157	ASP	-1	-0.893	-0.940	16.320	-0.031	-0.031	0.000	0.000	0.000	0.000
73	B	158	CYS	0	-0.079	0.025	18.956	0.011	0.011	0.000	0.000	0.000	0.000
74	B	159	PRO	0	0.073	0.044	20.598	-0.023	-0.023	0.000	0.000	0.000	0.000
75	B	160	TYR	0	-0.019	-0.046	22.019	0.004	0.004	0.000	0.000	0.000	0.000
76	B	161	ILE	0	-0.050	-0.040	19.227	0.003	0.003	0.000	0.000	0.000	0.000
77	B	162	VAL	0	-0.100	-0.036	18.301	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	163	GLN	0	0.044	0.036	13.990	0.004	0.004	0.000	0.000	0.000	0.000
79	B	164	PHE	0	-0.008	-0.029	10.968	-0.034	-0.034	0.000	0.000	0.000	0.000
80	B	165	TYR	0	-0.034	-0.008	10.250	0.056	0.056	0.000	0.000	0.000	0.000
81	B	166	GLY	0	0.085	0.063	6.303	-0.098	-0.098	0.000	0.000	0.000	0.000
82	B	167	ALA	0	-0.014	-0.027	4.951	0.461	0.461	0.000	0.000	0.000	0.000
83	B	168	LEU	0	0.035	0.023	3.866	-1.853	-1.584	0.000	-0.124	-0.145	0.000
84	B	169	PHE	0	-0.068	-0.023	5.264	0.579	0.707	-0.001	-0.010	-0.116	0.000
85	B	170	ARG	1	0.880	0.943	7.607	0.650	0.650	0.000	0.000	0.000	0.000
86	B	171	GLU	-1	-0.858	-0.929	10.367	-0.344	-0.344	0.000	0.000	0.000	0.000
87	B	172	GLY	0	0.044	0.024	11.962	-0.039	-0.039	0.000	0.000	0.000	0.000
88	B	173	ASP	-1	-0.848	-0.943	12.440	-0.741	-0.741	0.000	0.000	0.000	0.000
89	B	174	CYS	0	-0.010	0.004	9.774	-0.225	-0.225	0.000	0.000	0.000	0.000
90	B	175	TRP	0	-0.076	-0.022	9.450	0.207	0.207	0.000	0.000	0.000	0.000
91	B	176	ILE	0	0.064	0.007	8.831	-0.197	-0.197	0.000	0.000	0.000	0.000
92	B	177	CYM	-1	-0.804	-0.882	9.523	-1.177	-1.177	0.000	0.000	0.000	0.000
93	B	178	MET	0	-0.037	-0.014	11.305	0.042	0.042	0.000	0.000	0.000	0.000
94	B	179	GLU	-1	-0.774	-0.896	14.316	-0.329	-0.329	0.000	0.000	0.000	0.000
95	B	180	LEU	0	-0.072	-0.035	17.021	0.013	0.013	0.000	0.000	0.000	0.000
96	B	181	MET	0	-0.039	-0.024	20.111	0.022	0.022	0.000	0.000	0.000	0.000
97	B	182	SER	0	0.091	0.016	23.600	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	183	THR	0	-0.046	-0.024	26.815	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	184	SER	0	0.027	0.001	27.818	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	185	PHE	0	0.045	-0.004	29.472	0.004	0.004	0.000	0.000	0.000	0.000
101	B	186	ASP	-1	-0.836	-0.884	32.064	-0.141	-0.141	0.000	0.000	0.000	0.000
102	B	187	LYS	1	0.863	0.935	28.990	0.199	0.199	0.000	0.000	0.000	0.000
103	B	188	PHE	0	0.009	-0.006	33.240	0.005	0.005	0.000	0.000	0.000	0.000
104	B	189	TYR	0	0.011	-0.030	35.330	0.003	0.003	0.000	0.000	0.000	0.000
105	B	190	LYS	1	0.905	0.971	36.183	0.130	0.130	0.000	0.000	0.000	0.000
106	B	191	TYR	0	-0.094	-0.055	34.051	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	192	VAL	0	-0.012	0.004	40.107	0.002	0.002	0.000	0.000	0.000	0.000
108	B	193	TYR	0	0.008	0.014	42.608	0.000	0.000	0.000	0.000	0.000	0.000
109	B	194	SER	0	0.006	0.015	43.486	0.002	0.002	0.000	0.000	0.000	0.000
110	B	195	VAL	0	-0.051	-0.055	45.356	0.002	0.002	0.000	0.000	0.000	0.000
111	B	196	LEU	0	-0.125	-0.025	44.136	0.003	0.003	0.000	0.000	0.000	0.000
112	B	197	ASP	-1	-0.856	-0.922	47.010	-0.073	-0.073	0.000	0.000	0.000	0.000
113	B	198	ASP	-1	-0.814	-0.954	43.422	-0.082	-0.082	0.000	0.000	0.000	0.000
114	B	199	VAL	0	-0.047	0.004	43.619	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	200	ILE	0	0.020	-0.002	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	201	PRO	0	0.026	0.012	40.682	0.003	0.003	0.000	0.000	0.000	0.000
117	B	202	GLU	-1	-0.661	-0.821	40.626	-0.057	-0.057	0.000	0.000	0.000	0.000
118	B	203	GLU	-1	-0.898	-0.934	40.382	-0.062	-0.062	0.000	0.000	0.000	0.000
119	B	204	ILE	0	-0.044	-0.024	35.792	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	205	LEU	0	0.062	0.035	36.090	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	206	GLY	0	0.017	0.024	36.707	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	207	LYS	1	0.825	0.895	33.083	0.064	0.064	0.000	0.000	0.000	0.000
123	B	208	ILE	0	-0.032	-0.002	32.233	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	209	THR	0	0.021	0.019	31.944	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	210	LEU	0	-0.017	0.012	31.537	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	211	ALA	0	0.030	0.021	27.995	0.001	0.001	0.000	0.000	0.000	0.000
127	B	212	THR	0	-0.056	-0.043	28.246	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	213	VAL	0	-0.043	-0.043	29.236	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	214	LYS	1	0.825	0.900	27.769	0.050	0.050	0.000	0.000	0.000	0.000
130	B	215	ALA	0	0.031	-0.003	24.798	0.002	0.002	0.000	0.000	0.000	0.000
131	B	216	LEU	0	0.013	0.008	25.100	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	217	ASN	0	-0.031	-0.024	27.333	0.006	0.006	0.000	0.000	0.000	0.000
133	B	218	HIS	0	0.006	0.006	19.939	0.019	0.019	0.000	0.000	0.000	0.000
134	B	219	LEU	0	-0.031	-0.025	20.910	0.001	0.001	0.000	0.000	0.000	0.000
135	B	220	LYS	1	0.784	0.908	23.905	0.059	0.059	0.000	0.000	0.000	0.000
136	B	221	GLU	-1	-0.914	-0.962	24.926	-0.029	-0.029	0.000	0.000	0.000	0.000
137	B	222	ASN	0	-0.056	-0.007	20.522	0.027	0.027	0.000	0.000	0.000	0.000
138	B	223	LEU	0	0.078	0.035	21.507	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	224	LYS	1	0.996	1.002	20.043	0.118	0.118	0.000	0.000	0.000	0.000
140	B	225	ILE	0	-0.051	-0.025	21.600	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	226	ILE	0	-0.013	0.005	24.026	0.011	0.011	0.000	0.000	0.000	0.000
142	B	227	HIS	0	0.038	0.019	27.200	0.006	0.006	0.000	0.000	0.000	0.000
143	B	228	ARG	1	0.907	0.959	24.114	0.200	0.200	0.000	0.000	0.000	0.000
144	B	229	ASP	-1	-0.840	-0.947	27.649	-0.139	-0.139	0.000	0.000	0.000	0.000
145	B	230	ILE	0	-0.097	-0.014	28.766	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	231	LYS	1	0.875	0.911	31.027	0.141	0.141	0.000	0.000	0.000	0.000
147	B	232	PRO	0	-0.036	-0.026	28.450	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	233	SER	0	-0.034	0.003	27.673	0.005	0.005	0.000	0.000	0.000	0.000
149	B	234	ASN	0	0.082	0.034	26.678	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	235	ILE	0	-0.026	-0.009	23.421	0.015	0.015	0.000	0.000	0.000	0.000
151	B	236	LEU	0	-0.024	-0.001	26.709	0.005	0.005	0.000	0.000	0.000	0.000
152	B	237	LEU	0	0.023	0.051	22.278	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	238	ASP	-1	-0.850	-0.917	26.286	-0.161	-0.161	0.000	0.000	0.000	0.000
154	B	239	ARG	1	0.917	0.947	27.516	0.135	0.135	0.000	0.000	0.000	0.000
155	B	240	SER	0	0.010	0.001	25.429	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	241	GLY	0	0.015	0.015	26.077	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	242	ASN	0	0.041	0.032	21.399	0.030	0.030	0.000	0.000	0.000	0.000
158	B	243	ILE	0	-0.041	-0.047	24.010	0.001	0.001	0.000	0.000	0.000	0.000
159	B	244	LYS	1	0.932	0.963	21.979	0.278	0.278	0.000	0.000	0.000	0.000
160	B	245	LEU	0	0.077	0.034	19.145	0.019	0.019	0.000	0.000	0.000	0.000
161	B	246	CYS	0	-0.077	-0.036	17.877	-0.033	-0.033	0.000	0.000	0.000	0.000
162	B	247	ASP	-1	-0.761	-0.890	14.733	-0.506	-0.506	0.000	0.000	0.000	0.000
163	B	248	PHE	0	-0.059	0.034	18.236	-0.017	-0.017	0.000	0.000	0.000	0.000
164	B	249	GLY	0	0.025	-0.045	18.647	0.030	0.030	0.000	0.000	0.000	0.000
165	B	250	ILE	0	0.129	0.061	11.705	0.027	0.027	0.000	0.000	0.000	0.000
166	B	251	SER	0	0.032	0.024	15.561	0.000	0.000	0.000	0.000	0.000	0.000
167	B	252	GLY	0	-0.051	-0.023	17.633	0.017	0.017	0.000	0.000	0.000	0.000
168	B	253	GLN	0	-0.013	0.004	13.636	0.078	0.078	0.000	0.000	0.000	0.000
169	B	254	LEU	0	0.014	-0.010	12.495	0.020	0.020	0.000	0.000	0.000	0.000
170	B	255	VAL	0	-0.016	0.009	16.212	0.027	0.027	0.000	0.000	0.000	0.000
171	B	256	ASP	-1	-0.793	-0.864	19.812	-0.154	-0.154	0.000	0.000	0.000	0.000
172	B	257	SER	0	0.012	0.002	16.240	-0.010	-0.010	0.000	0.000	0.000	0.000
173	B	258	ILE	0	-0.004	-0.012	16.251	-0.018	-0.018	0.000	0.000	0.000	0.000
174	B	259	ALA	0	-0.047	-0.035	19.947	0.025	0.025	0.000	0.000	0.000	0.000
175	B	260	LYS	1	0.729	0.854	18.957	0.220	0.220	0.000	0.000	0.000	0.000
176	B	261	THR	0	-0.001	-0.007	24.320	0.017	0.017	0.000	0.000	0.000	0.000
177	B	262	ARG	1	0.885	0.947	23.227	0.179	0.179	0.000	0.000	0.000	0.000
178	B	263	ASP	-1	-0.946	-0.965	28.096	-0.088	-0.088	0.000	0.000	0.000	0.000
179	B	264	ALA	0	0.014	0.016	28.918	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	265	GLY	0	-0.015	-0.019	25.165	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	286	VAL	0	0.057	0.022	37.376	0.000	0.000	0.000	0.000	0.000	0.000
182	B	287	ARG	1	0.815	0.874	32.131	0.072	0.072	0.000	0.000	0.000	0.000
183	B	288	SER	0	0.010	0.000	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	289	ASP	-1	-0.657	-0.781	31.674	-0.088	-0.088	0.000	0.000	0.000	0.000
185	B	290	VAL	0	0.048	0.055	33.729	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	291	TRP	0	0.005	-0.022	36.187	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	292	SER	0	-0.081	-0.050	34.328	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	293	LEU	0	-0.010	-0.020	33.203	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	294	GLY	0	-0.003	-0.022	35.670	0.001	0.001	0.000	0.000	0.000	0.000
190	B	295	ILE	0	-0.005	-0.006	38.417	0.001	0.001	0.000	0.000	0.000	0.000
191	B	296	THR	0	-0.015	-0.004	33.581	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	297	LEU	0	0.039	0.019	35.435	0.000	0.000	0.000	0.000	0.000	0.000
193	B	298	TYR	0	0.016	-0.003	38.337	0.003	0.003	0.000	0.000	0.000	0.000
194	B	299	GLU	-1	-0.813	-0.896	37.926	-0.109	-0.109	0.000	0.000	0.000	0.000
195	B	300	LEU	0	-0.077	-0.053	34.870	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	301	ALA	0	-0.007	0.006	39.432	0.001	0.001	0.000	0.000	0.000	0.000
197	B	302	THR	0	-0.042	-0.011	42.369	0.004	0.004	0.000	0.000	0.000	0.000
198	B	303	GLY	0	0.086	0.068	43.781	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	304	ARG	1	0.885	0.920	42.973	0.073	0.073	0.000	0.000	0.000	0.000
200	B	305	PHE	0	0.021	0.019	40.260	0.002	0.002	0.000	0.000	0.000	0.000
201	B	306	PRO	0	0.145	0.135	41.954	0.003	0.003	0.000	0.000	0.000	0.000
202	B	307	TYR	0	-0.051	-0.129	36.840	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	308	PRO	0	-0.045	-0.046	37.084	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	309	LYS	1	0.790	0.967	34.311	0.111	0.111	0.000	0.000	0.000	0.000
205	B	310	TRP	0	0.028	0.025	33.854	0.002	0.002	0.000	0.000	0.000	0.000
206	B	311	ASN	0	0.056	0.045	37.031	0.006	0.006	0.000	0.000	0.000	0.000
207	B	312	SER	0	-0.045	-0.043	38.919	0.005	0.005	0.000	0.000	0.000	0.000
208	B	313	VAL	0	-0.008	-0.027	41.434	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	314	PHE	0	-0.034	0.006	40.052	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	315	ASP	-1	-0.812	-0.896	41.100	-0.061	-0.061	0.000	0.000	0.000	0.000
211	B	316	GLN	0	-0.071	-0.042	44.065	0.006	0.006	0.000	0.000	0.000	0.000
212	B	317	LEU	0	-0.021	-0.033	46.530	0.004	0.004	0.000	0.000	0.000	0.000
213	B	318	THR	0	-0.049	-0.015	44.043	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	319	GLN	0	0.024	-0.004	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	320	VAL	0	-0.005	0.001	45.165	0.001	0.001	0.000	0.000	0.000	0.000
216	B	321	VAL	0	0.011	0.022	47.645	0.003	0.003	0.000	0.000	0.000	0.000
217	B	322	LYS	1	0.916	0.964	49.754	0.042	0.042	0.000	0.000	0.000	0.000
218	B	323	GLY	0	-0.015	0.000	51.725	0.002	0.002	0.000	0.000	0.000	0.000
219	B	324	ASP	-1	-0.845	-0.941	50.730	-0.043	-0.043	0.000	0.000	0.000	0.000
220	B	325	PRO	0	-0.057	-0.026	47.670	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	326	PRO	0	0.046	0.016	44.889	0.002	0.002	0.000	0.000	0.000	0.000
222	B	327	GLN	0	-0.021	0.008	47.040	0.001	0.001	0.000	0.000	0.000	0.000
223	B	328	LEU	0	-0.020	-0.026	44.720	0.000	0.000	0.000	0.000	0.000	0.000
224	B	329	SER	0	0.028	0.023	48.063	0.000	0.000	0.000	0.000	0.000	0.000
225	B	330	ASN	0	-0.029	-0.037	50.359	0.001	0.001	0.000	0.000	0.000	0.000
226	B	331	SER	0	-0.044	-0.016	52.086	0.002	0.002	0.000	0.000	0.000	0.000
227	B	332	GLU	-1	-0.963	-0.990	50.794	-0.058	-0.058	0.000	0.000	0.000	0.000
228	B	333	GLU	-1	-0.831	-0.899	49.538	-0.054	-0.054	0.000	0.000	0.000	0.000
229	B	334	ARG	1	0.800	0.899	50.143	0.042	0.042	0.000	0.000	0.000	0.000
230	B	335	GLU	-1	-0.898	-0.944	49.803	-0.049	-0.049	0.000	0.000	0.000	0.000
231	B	336	PHE	0	0.003	0.004	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	337	SER	0	-0.095	-0.078	45.721	0.004	0.004	0.000	0.000	0.000	0.000
233	B	338	PRO	0	0.032	0.000	48.290	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	339	SER	0	-0.027	-0.038	45.990	0.000	0.000	0.000	0.000	0.000	0.000
235	B	340	PHE	0	0.003	0.023	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	341	ILE	0	0.050	0.033	43.940	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	342	ASN	0	-0.021	-0.007	45.996	0.000	0.000	0.000	0.000	0.000	0.000
238	B	343	PHE	0	-0.033	-0.021	36.887	0.001	0.001	0.000	0.000	0.000	0.000
239	B	344	VAL	0	0.008	-0.001	40.956	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	345	ASN	0	0.014	0.005	42.528	0.000	0.000	0.000	0.000	0.000	0.000
241	B	346	LEU	0	0.003	0.004	42.844	0.000	0.000	0.000	0.000	0.000	0.000
242	B	347	CYS	0	-0.036	0.008	39.212	0.000	0.000	0.000	0.000	0.000	0.000
243	B	348	LEU	0	-0.025	0.011	40.973	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	349	THR	0	0.004	-0.023	42.885	0.003	0.003	0.000	0.000	0.000	0.000
245	B	350	LYS	1	0.889	0.954	45.015	0.040	0.040	0.000	0.000	0.000	0.000
246	B	351	ASP	-1	-0.823	-0.899	46.370	-0.038	-0.038	0.000	0.000	0.000	0.000
247	B	352	GLU	-1	-0.770	-0.881	42.013	-0.043	-0.043	0.000	0.000	0.000	0.000
248	B	353	SER	0	-0.067	-0.020	42.429	0.004	0.004	0.000	0.000	0.000	0.000
249	B	354	LYS	1	0.775	0.842	43.513	0.033	0.033	0.000	0.000	0.000	0.000
250	B	355	ARG	1	0.893	0.979	39.482	0.055	0.055	0.000	0.000	0.000	0.000
251	B	356	PRO	0	-0.004	-0.007	38.890	0.002	0.002	0.000	0.000	0.000	0.000
252	B	357	LYS	1	0.806	0.906	36.073	0.037	0.037	0.000	0.000	0.000	0.000
253	B	358	TYR	0	0.068	0.003	31.708	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	359	LYS	1	0.923	0.964	30.615	0.026	0.026	0.000	0.000	0.000	0.000
255	B	360	GLU	-1	-0.794	-0.902	35.799	-0.038	-0.038	0.000	0.000	0.000	0.000
256	B	361	LEU	0	0.004	0.002	35.530	0.001	0.001	0.000	0.000	0.000	0.000
257	B	362	LEU	0	-0.016	-0.023	31.015	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	363	LYS	1	0.935	0.970	35.522	0.020	0.020	0.000	0.000	0.000	0.000
259	B	364	HIS	0	0.011	0.027	38.527	0.002	0.002	0.000	0.000	0.000	0.000
260	B	365	PRO	0	0.030	0.002	40.223	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	366	PHE	0	0.005	-0.001	38.698	0.000	0.000	0.000	0.000	0.000	0.000
262	B	367	ILE	0	-0.041	-0.010	35.457	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	368	LEU	0	0.018	0.002	36.904	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	369	MET	0	-0.029	0.011	37.914	0.001	0.001	0.000	0.000	0.000	0.000
265	B	370	TYR	0	0.032	0.011	37.319	0.000	0.000	0.000	0.000	0.000	0.000
266	B	371	GLU	-1	-0.839	-0.902	32.706	-0.050	-0.050	0.000	0.000	0.000	0.000
267	B	372	GLU	-1	-0.908	-0.953	34.122	-0.037	-0.037	0.000	0.000	0.000	0.000
268	B	373	ARG	1	0.803	0.903	36.307	0.047	0.047	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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