FMO DATABASE

FMODB ID: 3JJZL

Calculation Name: 4R3O-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: K

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2330921.214106
FMO2-HF: Nuclear repulsion	2250886.306067
FMO2-HF: Total energy	-80034.908039
FMO2-MP2: Total energy	-80266.554345

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(K:1:MET)

Summations of interaction energy for fragment #1(K:1: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.
-2.69	-2.554	15.459	-3.124	-12.47	-0.008

Interaction energy analysis for fragmet #1(K:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.024

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	K	3	TYR	0	-0.047	-0.044	2.691	-4.050	-1.595	1.299	-1.305	-2.450	-0.006
4	K	4	LEU	0	-0.010	-0.003	5.279	0.417	0.505	-0.001	-0.005	-0.082	0.000
5	K	5	ILE	0	0.001	-0.002	8.005	-0.040	-0.040	0.000	0.000	0.000	0.000
6	K	6	GLY	0	0.019	0.012	11.067	0.064	0.064	0.000	0.000	0.000	0.000
7	K	7	ILE	0	0.001	-0.013	14.442	0.003	0.003	0.000	0.000	0.000	0.000
8	K	8	GLN	0	-0.010	-0.005	17.726	0.019	0.019	0.000	0.000	0.000	0.000
9	K	9	GLY	0	0.028	0.030	20.842	-0.001	-0.001	0.000	0.000	0.000	0.000
10	K	10	PRO	0	-0.029	-0.026	24.258	0.008	0.008	0.000	0.000	0.000	0.000
11	K	11	ASP	-1	-0.836	-0.921	27.509	-0.143	-0.143	0.000	0.000	0.000	0.000
12	K	12	TYR	0	-0.043	-0.045	22.191	-0.006	-0.006	0.000	0.000	0.000	0.000
13	K	13	VAL	0	-0.030	-0.010	18.458	-0.007	-0.007	0.000	0.000	0.000	0.000
14	K	14	LEU	0	-0.025	0.001	17.891	0.005	0.005	0.000	0.000	0.000	0.000
15	K	15	VAL	0	0.014	-0.009	14.486	-0.018	-0.018	0.000	0.000	0.000	0.000
16	K	16	ALA	0	0.021	0.001	13.330	0.025	0.025	0.000	0.000	0.000	0.000
17	K	17	SER	0	0.025	0.010	9.747	0.014	0.014	0.000	0.000	0.000	0.000
18	K	18	ASP	-1	-0.772	-0.870	5.528	-3.018	-3.018	0.000	0.000	0.000	0.000
19	K	19	ARG	1	0.868	0.935	8.362	0.697	0.697	0.000	0.000	0.000	0.000
20	K	20	VAL	0	-0.031	-0.012	4.489	0.269	0.371	-0.001	-0.006	-0.095	0.000
21	K	21	ALA	0	0.000	0.003	5.510	-0.321	-0.321	0.000	0.000	0.000	0.000
22	K	22	ALA	0	-0.024	-0.014	3.627	-0.126	0.017	0.002	-0.025	-0.119	0.000
23	K	23	SER	0	0.027	0.011	5.709	0.290	0.290	0.000	0.000	0.000	0.000
24	K	24	ASN	0	-0.005	-0.010	8.165	-0.109	-0.109	0.000	0.000	0.000	0.000
25	K	25	ILE	0	0.021	0.015	8.111	0.399	0.399	0.000	0.000	0.000	0.000
26	K	26	VAL	0	-0.027	-0.003	9.325	-0.165	-0.165	0.000	0.000	0.000	0.000
27	K	27	GLN	0	-0.010	-0.017	7.362	0.212	0.212	0.000	0.000	0.000	0.000
28	K	28	MET	0	-0.046	-0.022	8.297	-0.014	-0.014	0.000	0.000	0.000	0.000
29	K	29	LYS	1	0.817	0.900	9.159	0.123	0.123	0.000	0.000	0.000	0.000
30	K	30	ASP	-1	-0.873	-0.935	8.877	-0.436	-0.436	0.000	0.000	0.000	0.000
31	K	31	ASP	-1	-0.793	-0.893	10.811	-0.269	-0.269	0.000	0.000	0.000	0.000
32	K	32	HIS	0	-0.029	-0.014	7.875	0.056	0.056	0.000	0.000	0.000	0.000
33	K	33	ASP	-1	-0.781	-0.891	11.241	-0.439	-0.439	0.000	0.000	0.000	0.000
34	K	34	LYS	1	0.844	0.920	5.662	1.688	1.688	0.000	0.000	0.000	0.000
35	K	35	MET	0	-0.072	-0.011	11.696	0.096	0.096	0.000	0.000	0.000	0.000
36	K	36	PHE	0	0.016	0.014	13.380	0.035	0.035	0.000	0.000	0.000	0.000
37	K	37	LYS	1	0.894	0.955	17.555	0.162	0.162	0.000	0.000	0.000	0.000
38	K	38	MET	0	0.035	0.026	19.421	0.030	0.030	0.000	0.000	0.000	0.000
39	K	39	SER	0	-0.050	-0.022	22.428	0.015	0.015	0.000	0.000	0.000	0.000
40	K	40	GLU	-1	-0.854	-0.919	24.726	-0.079	-0.079	0.000	0.000	0.000	0.000
41	K	41	LYS	1	0.882	0.940	25.132	0.070	0.070	0.000	0.000	0.000	0.000
42	K	42	ILE	0	-0.008	-0.002	20.429	-0.007	-0.007	0.000	0.000	0.000	0.000
43	K	43	LEU	0	0.005	0.003	17.130	0.005	0.005	0.000	0.000	0.000	0.000
44	K	44	LEU	0	-0.014	-0.017	14.595	-0.004	-0.004	0.000	0.000	0.000	0.000
45	K	45	LEU	0	-0.007	-0.004	10.808	0.001	0.001	0.000	0.000	0.000	0.000
46	K	46	CYS	0	-0.039	-0.012	10.498	0.047	0.047	0.000	0.000	0.000	0.000
47	K	47	VAL	0	0.018	0.003	4.188	-0.323	-0.156	0.001	-0.027	-0.141	0.000
48	K	48	GLY	0	-0.027	-0.020	5.483	-0.228	-0.164	-0.001	-0.007	-0.056	0.000
49	K	49	GLU	-1	-0.861	-0.912	6.404	1.247	1.334	-0.001	-0.002	-0.084	0.000
50	K	50	ALA	0	-0.037	-0.031	8.752	-0.131	-0.131	0.000	0.000	0.000	0.000
51	K	51	GLY	0	-0.009	-0.006	10.390	-0.106	-0.106	0.000	0.000	0.000	0.000
52	K	52	ASP	-1	-0.820	-0.920	11.801	0.470	0.470	0.000	0.000	0.000	0.000
53	K	53	THR	0	0.023	0.003	8.791	-0.171	-0.171	0.000	0.000	0.000	0.000
54	K	54	VAL	0	0.029	0.012	12.088	-0.100	-0.100	0.000	0.000	0.000	0.000
55	K	55	GLN	0	-0.015	0.003	15.070	-0.058	-0.058	0.000	0.000	0.000	0.000
56	K	56	PHE	0	0.027	0.016	15.059	-0.044	-0.044	0.000	0.000	0.000	0.000
57	K	57	ALA	0	0.007	0.001	14.746	-0.042	-0.042	0.000	0.000	0.000	0.000
58	K	58	GLU	-1	-0.836	-0.914	16.781	0.034	0.034	0.000	0.000	0.000	0.000
59	K	59	TYR	0	-0.026	-0.004	19.901	-0.021	-0.021	0.000	0.000	0.000	0.000
60	K	60	ILE	0	-0.003	0.001	18.652	-0.021	-0.021	0.000	0.000	0.000	0.000
61	K	61	GLN	0	-0.007	-0.002	20.543	0.000	0.000	0.000	0.000	0.000	0.000
62	K	62	LYS	1	0.820	0.881	22.219	-0.045	-0.045	0.000	0.000	0.000	0.000
63	K	63	ASN	0	-0.052	-0.032	24.523	-0.009	-0.009	0.000	0.000	0.000	0.000
64	K	64	VAL	0	-0.015	0.004	23.058	-0.005	-0.005	0.000	0.000	0.000	0.000
65	K	65	GLN	0	-0.025	-0.027	25.907	-0.004	-0.004	0.000	0.000	0.000	0.000
66	K	66	LEU	0	-0.004	0.007	28.156	-0.002	-0.002	0.000	0.000	0.000	0.000
67	K	67	TYR	0	-0.017	-0.010	29.258	0.000	0.000	0.000	0.000	0.000	0.000
68	K	68	LYS	1	0.833	0.906	29.415	0.045	0.045	0.000	0.000	0.000	0.000
69	K	69	MET	0	-0.040	-0.023	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
70	K	70	ARG	1	0.886	0.953	33.392	-0.011	-0.011	0.000	0.000	0.000	0.000
71	K	71	ASN	0	-0.033	-0.015	33.264	0.003	0.003	0.000	0.000	0.000	0.000
72	K	72	GLY	0	-0.007	0.019	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
73	K	73	TYR	0	-0.002	0.001	33.532	-0.004	-0.004	0.000	0.000	0.000	0.000
74	K	74	GLU	-1	-0.755	-0.894	28.752	-0.059	-0.059	0.000	0.000	0.000	0.000
75	K	75	LEU	0	-0.010	-0.001	26.131	0.000	0.000	0.000	0.000	0.000	0.000
76	K	76	SER	0	0.082	0.043	27.453	-0.006	-0.006	0.000	0.000	0.000	0.000
77	K	77	PRO	0	0.090	0.026	22.489	0.007	0.007	0.000	0.000	0.000	0.000
78	K	78	THR	0	0.034	0.025	22.526	-0.002	-0.002	0.000	0.000	0.000	0.000
79	K	79	ALA	0	0.014	0.019	24.032	0.008	0.008	0.000	0.000	0.000	0.000
80	K	80	ALA	0	0.025	0.013	22.275	0.011	0.011	0.000	0.000	0.000	0.000
81	K	81	ALA	0	0.014	0.009	19.660	0.014	0.014	0.000	0.000	0.000	0.000
82	K	82	ASN	0	-0.028	-0.045	20.223	0.019	0.019	0.000	0.000	0.000	0.000
83	K	83	PHE	0	0.019	0.030	22.843	0.014	0.014	0.000	0.000	0.000	0.000
84	K	84	THR	0	0.012	0.008	17.583	0.023	0.023	0.000	0.000	0.000	0.000
85	K	85	ARG	1	0.949	0.960	18.572	-0.010	-0.010	0.000	0.000	0.000	0.000
86	K	86	ARG	1	0.817	0.896	19.562	-0.034	-0.034	0.000	0.000	0.000	0.000
87	K	87	ASN	0	-0.010	-0.024	20.961	0.017	0.017	0.000	0.000	0.000	0.000
88	K	88	LEU	0	0.030	0.019	13.962	0.006	0.006	0.000	0.000	0.000	0.000
89	K	89	ALA	0	-0.039	-0.023	18.558	0.019	0.019	0.000	0.000	0.000	0.000
90	K	90	ASP	-1	-0.874	-0.925	20.603	0.077	0.077	0.000	0.000	0.000	0.000
91	K	91	CYS	0	-0.051	-0.018	19.630	0.002	0.002	0.000	0.000	0.000	0.000
92	K	92	LEU	0	0.004	0.032	17.078	0.020	0.020	0.000	0.000	0.000	0.000
93	K	93	ARG	1	0.935	0.958	19.889	-0.093	-0.093	0.000	0.000	0.000	0.000
94	K	94	SER	0	-0.026	-0.011	21.598	-0.011	-0.011	0.000	0.000	0.000	0.000
95	K	95	ARG	1	0.971	0.969	22.074	-0.177	-0.177	0.000	0.000	0.000	0.000
96	K	96	THR	0	-0.060	-0.034	19.968	0.011	0.011	0.000	0.000	0.000	0.000
97	K	97	PRO	0	-0.001	0.027	16.717	-0.013	-0.013	0.000	0.000	0.000	0.000
98	K	98	TYR	0	0.015	-0.005	14.468	0.022	0.022	0.000	0.000	0.000	0.000
99	K	99	HIS	0	0.014	0.001	9.728	-0.002	-0.002	0.000	0.000	0.000	0.000
100	K	100	VAL	0	-0.038	-0.017	9.495	0.187	0.187	0.000	0.000	0.000	0.000
101	K	101	ASN	0	0.000	0.004	5.695	-0.248	-0.248	0.000	0.000	0.000	0.000
102	K	102	LEU	0	-0.007	-0.024	8.732	-0.017	-0.017	0.000	0.000	0.000	0.000
103	K	103	LEU	0	-0.003	0.000	10.146	-0.044	-0.044	0.000	0.000	0.000	0.000
104	K	104	LEU	0	-0.045	-0.009	12.682	0.030	0.030	0.000	0.000	0.000	0.000
105	K	105	ALA	0	0.024	0.020	16.363	-0.009	-0.009	0.000	0.000	0.000	0.000
106	K	106	GLY	0	0.004	-0.021	18.392	0.021	0.021	0.000	0.000	0.000	0.000
107	K	107	TYR	0	-0.005	0.005	22.141	-0.012	-0.012	0.000	0.000	0.000	0.000
108	K	108	ASP	-1	-0.871	-0.953	25.658	-0.063	-0.063	0.000	0.000	0.000	0.000
109	K	109	GLU	-1	-0.856	-0.912	28.626	-0.086	-0.086	0.000	0.000	0.000	0.000
110	K	110	HIS	0	-0.067	-0.024	31.709	0.001	0.001	0.000	0.000	0.000	0.000
111	K	111	GLU	-1	-0.951	-0.981	28.649	-0.075	-0.075	0.000	0.000	0.000	0.000
112	K	112	GLY	0	-0.003	0.023	28.570	-0.007	-0.007	0.000	0.000	0.000	0.000
113	K	113	PRO	0	-0.036	-0.005	23.732	0.002	0.002	0.000	0.000	0.000	0.000
114	K	114	ALA	0	-0.045	-0.034	22.190	0.005	0.005	0.000	0.000	0.000	0.000
115	K	115	LEU	0	0.034	0.020	14.745	-0.012	-0.012	0.000	0.000	0.000	0.000
116	K	116	TYR	0	-0.041	-0.038	17.006	0.011	0.011	0.000	0.000	0.000	0.000
117	K	117	TYR	0	0.017	0.017	8.964	0.027	0.027	0.000	0.000	0.000	0.000
118	K	118	MET	0	-0.025	-0.008	12.364	0.029	0.029	0.000	0.000	0.000	0.000
119	K	119	ASP	-1	-0.812	-0.911	10.743	0.110	0.110	0.000	0.000	0.000	0.000
120	K	120	TYR	0	0.057	0.027	9.994	0.031	0.031	0.000	0.000	0.000	0.000
121	K	121	LEU	0	-0.073	-0.021	11.896	0.001	0.001	0.000	0.000	0.000	0.000
122	K	122	ALA	0	-0.023	-0.004	14.572	-0.025	-0.025	0.000	0.000	0.000	0.000
123	K	123	ALA	0	-0.028	-0.006	15.519	-0.017	-0.017	0.000	0.000	0.000	0.000
124	K	124	LEU	0	-0.017	-0.012	15.755	-0.014	-0.014	0.000	0.000	0.000	0.000
125	K	125	ALA	0	-0.001	-0.003	16.416	0.003	0.003	0.000	0.000	0.000	0.000
126	K	126	LYS	1	0.918	0.976	17.267	0.110	0.110	0.000	0.000	0.000	0.000
127	K	127	ALA	0	-0.002	-0.001	16.624	0.004	0.004	0.000	0.000	0.000	0.000
128	K	128	PRO	0	0.007	0.021	18.769	-0.002	-0.002	0.000	0.000	0.000	0.000
129	K	129	PHE	0	0.010	-0.011	15.458	-0.013	-0.013	0.000	0.000	0.000	0.000
130	K	130	ALA	0	-0.022	0.002	12.358	0.023	0.023	0.000	0.000	0.000	0.000
131	K	131	ALA	0	0.022	0.001	8.689	-0.042	-0.042	0.000	0.000	0.000	0.000
132	K	132	HIS	0	0.011	0.012	5.199	0.051	0.051	0.000	0.000	0.000	0.000
133	K	133	GLY	0	0.057	0.021	2.053	-0.353	-1.424	4.057	-1.952	-1.034	0.008
134	K	134	TYR	0	-0.008	-0.022	2.208	0.576	-0.635	3.991	1.980	-4.760	-0.011
135	K	135	GLY	0	0.057	0.025	4.034	0.282	0.472	0.003	-0.040	-0.154	0.000
136	K	136	ALA	0	0.045	0.032	6.130	0.366	0.366	0.000	0.000	0.000	0.000
137	K	137	PHE	0	-0.019	-0.007	6.024	0.194	0.194	0.000	0.000	0.000	0.000
138	K	138	LEU	0	-0.036	-0.009	9.358	0.141	0.141	0.000	0.000	0.000	0.000
139	K	139	THR	0	-0.033	-0.020	9.740	0.063	0.063	0.000	0.000	0.000	0.000
140	K	140	LEU	0	0.022	0.011	10.650	0.085	0.085	0.000	0.000	0.000	0.000
141	K	141	SER	0	0.067	0.046	13.545	0.040	0.040	0.000	0.000	0.000	0.000
142	K	142	ILE	0	0.002	0.003	15.164	0.054	0.054	0.000	0.000	0.000	0.000
143	K	143	LEU	0	0.002	-0.009	13.943	0.042	0.042	0.000	0.000	0.000	0.000
144	K	144	ASP	-1	-0.855	-0.945	17.401	-0.287	-0.287	0.000	0.000	0.000	0.000
145	K	145	ARG	1	0.812	0.918	19.612	0.250	0.250	0.000	0.000	0.000	0.000
146	K	146	TYR	0	-0.072	-0.051	20.666	0.040	0.040	0.000	0.000	0.000	0.000
147	K	147	TYR	0	-0.008	0.001	20.327	0.014	0.014	0.000	0.000	0.000	0.000
148	K	148	THR	0	-0.023	-0.015	22.418	0.016	0.016	0.000	0.000	0.000	0.000
149	K	149	PRO	0	0.063	0.012	25.219	-0.007	-0.007	0.000	0.000	0.000	0.000
150	K	150	THR	0	-0.026	-0.005	26.224	0.003	0.003	0.000	0.000	0.000	0.000
151	K	151	ILE	0	-0.040	0.005	22.526	0.006	0.006	0.000	0.000	0.000	0.000
152	K	152	SER	0	0.026	-0.001	26.264	-0.004	-0.004	0.000	0.000	0.000	0.000
153	K	153	ARG	1	0.921	0.931	24.395	0.152	0.152	0.000	0.000	0.000	0.000
154	K	154	GLU	-1	-0.828	-0.893	24.152	-0.210	-0.210	0.000	0.000	0.000	0.000
155	K	155	ARG	1	0.862	0.902	24.697	0.184	0.184	0.000	0.000	0.000	0.000
156	K	156	ALA	0	-0.004	0.014	21.104	-0.023	-0.023	0.000	0.000	0.000	0.000
157	K	157	VAL	0	0.031	0.008	20.173	-0.045	-0.045	0.000	0.000	0.000	0.000
158	K	158	GLU	-1	-0.853	-0.894	20.172	-0.285	-0.285	0.000	0.000	0.000	0.000
159	K	159	LEU	0	-0.016	-0.011	18.511	-0.023	-0.023	0.000	0.000	0.000	0.000
160	K	160	LEU	0	0.034	0.015	14.095	-0.046	-0.046	0.000	0.000	0.000	0.000
161	K	161	ARG	1	0.955	0.973	15.756	0.284	0.284	0.000	0.000	0.000	0.000
162	K	162	LYS	1	0.918	0.960	17.183	0.266	0.266	0.000	0.000	0.000	0.000
163	K	163	CYS	0	-0.043	-0.011	13.032	-0.005	-0.005	0.000	0.000	0.000	0.000
164	K	164	LEU	0	0.019	0.005	11.468	-0.098	-0.098	0.000	0.000	0.000	0.000
165	K	165	GLU	-1	-0.918	-0.967	12.732	-0.479	-0.479	0.000	0.000	0.000	0.000
166	K	166	GLU	-1	-0.877	-0.949	13.675	-0.473	-0.473	0.000	0.000	0.000	0.000
167	K	167	LEU	0	-0.091	-0.039	8.128	-0.038	-0.038	0.000	0.000	0.000	0.000
168	K	168	GLN	0	-0.048	-0.028	10.207	0.070	0.070	0.000	0.000	0.000	0.000
169	K	169	LYS	1	0.879	0.964	12.165	0.427	0.427	0.000	0.000	0.000	0.000
170	K	170	ARG	1	0.907	0.947	12.883	0.420	0.420	0.000	0.000	0.000	0.000
171	K	171	PHE	0	-0.006	0.002	3.298	-0.333	0.155	0.015	-0.090	-0.413	0.000
172	K	172	ILE	0	0.046	0.016	7.001	0.051	0.051	0.000	0.000	0.000	0.000
173	K	173	LEU	0	-0.054	-0.012	1.982	0.095	-1.602	6.090	-1.553	-2.839	0.001
174	K	174	ASN	0	0.015	0.005	5.351	-0.391	-0.350	-0.001	0.000	-0.039	0.000
175	K	175	LEU	0	0.003	0.000	3.566	-0.059	0.231	0.006	-0.092	-0.204	0.000
176	K	176	PRO	0	0.052	0.040	7.243	0.155	0.155	0.000	0.000	0.000	0.000
177	K	177	THR	0	0.021	-0.003	10.294	0.112	0.112	0.000	0.000	0.000	0.000
178	K	178	PHE	0	0.010	0.000	8.524	-0.243	-0.243	0.000	0.000	0.000	0.000
179	K	179	SER	0	0.025	0.020	12.418	0.127	0.127	0.000	0.000	0.000	0.000
180	K	180	VAL	0	-0.008	-0.008	14.491	-0.066	-0.066	0.000	0.000	0.000	0.000
181	K	181	ARG	1	0.793	0.873	16.622	0.333	0.333	0.000	0.000	0.000	0.000
182	K	182	ILE	0	-0.016	-0.007	18.962	-0.023	-0.023	0.000	0.000	0.000	0.000
183	K	183	ILE	0	-0.015	0.002	19.783	0.021	0.021	0.000	0.000	0.000	0.000
184	K	184	ASP	-1	-0.756	-0.866	23.357	-0.151	-0.151	0.000	0.000	0.000	0.000
185	K	185	LYS	1	0.841	0.904	26.798	0.090	0.090	0.000	0.000	0.000	0.000
186	K	186	ASN	0	-0.093	-0.057	29.742	0.016	0.016	0.000	0.000	0.000	0.000
187	K	187	GLY	0	0.022	0.027	27.185	0.006	0.006	0.000	0.000	0.000	0.000
188	K	188	ILE	0	-0.063	-0.040	21.723	-0.014	-0.014	0.000	0.000	0.000	0.000
189	K	189	HIS	0	-0.010	-0.003	23.890	0.010	0.010	0.000	0.000	0.000	0.000
190	K	190	ASP	-1	-0.838	-0.915	21.580	-0.249	-0.249	0.000	0.000	0.000	0.000
191	K	191	LEU	0	-0.048	-0.024	21.004	0.016	0.016	0.000	0.000	0.000	0.000
192	K	192	ASP	-1	-0.901	-0.946	20.526	-0.255	-0.255	0.000	0.000	0.000	0.000
193	K	193	ASN	0	-0.028	-0.024	16.075	-0.067	-0.067	0.000	0.000	0.000	0.000
194	K	194	ILE	0	-0.007	0.007	15.511	0.036	0.036	0.000	0.000	0.000	0.000
195	K	195	SER	0	-0.015	-0.016	14.719	-0.076	-0.076	0.000	0.000	0.000	0.000
196	K	196	PHE	0	-0.001	-0.001	13.222	0.046	0.046	0.000	0.000	0.000	0.000
197	K	197	PRO	0	-0.005	-0.010	15.558	-0.011	-0.011	0.000	0.000	0.000	0.000
198	K	198	LYS	1	0.859	0.949	10.510	0.739	0.739	0.000	0.000	0.000	0.000
199	K	199	GLN	0	0.004	0.010	14.922	0.005	0.005	0.000	0.000	0.000	0.000

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