FMO DATABASE

FMODB ID: G5V61

Calculation Name: 2GK9-B-Xray372

Preferred Name: Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2GK9

Chain ID: B

ChEMBL ID: CHEMBL1770034

UniProt ID: Q8TBX8

Base Structure: X-ray

Registration Date: 2023-09-23

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3526775.199479
FMO2-HF: Nuclear repulsion	3421494.70206
FMO2-HF: Total energy	-105280.49742
FMO2-MP2: Total energy	-105586.65586

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:45:ASP)

Summations of interaction energy for fragment #1(B:45:ASP)

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.
-23.951	-15.683	7.328	-6.743	-8.853	0.073

Interaction energy analysis for fragmet #1(B:45:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.963

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	47	LEU	0	0.025	0.018	3.103	-10.765	-7.796	0.208	-1.389	-1.788	0.007
4	B	48	VAL	0	0.037	0.018	2.125	-29.535	-25.220	7.093	-4.944	-6.464	0.063
5	B	49	GLY	0	0.034	0.029	3.803	-13.714	-13.129	0.029	-0.317	-0.297	0.003
6	B	50	VAL	0	-0.025	-0.025	6.002	-5.844	-5.844	0.000	0.000	0.000	0.000
7	B	51	PHE	0	-0.025	-0.014	6.880	-4.961	-4.961	0.000	0.000	0.000	0.000
8	B	52	LEU	0	0.014	-0.001	6.818	-3.601	-3.601	0.000	0.000	0.000	0.000
9	B	53	TRP	0	0.035	0.027	9.771	-3.103	-3.103	0.000	0.000	0.000	0.000
10	B	54	GLY	0	0.052	0.006	11.860	-2.087	-2.087	0.000	0.000	0.000	0.000
11	B	55	VAL	0	0.012	0.026	12.451	-1.872	-1.872	0.000	0.000	0.000	0.000
12	B	56	ALA	0	0.030	0.004	13.578	-1.585	-1.585	0.000	0.000	0.000	0.000
13	B	57	HIS	0	-0.073	-0.051	15.424	-0.570	-0.570	0.000	0.000	0.000	0.000
14	B	58	SER	0	-0.038	-0.030	16.896	-0.889	-0.889	0.000	0.000	0.000	0.000
15	B	59	ILE	0	-0.035	-0.007	17.605	-1.080	-1.080	0.000	0.000	0.000	0.000
16	B	60	ASN	0	-0.013	0.002	19.080	-1.287	-1.287	0.000	0.000	0.000	0.000
17	B	61	GLU	-1	-0.845	-0.895	21.516	12.822	12.822	0.000	0.000	0.000	0.000
18	B	62	LEU	0	-0.037	-0.033	22.100	-0.793	-0.793	0.000	0.000	0.000	0.000
19	B	63	SER	0	-0.101	-0.058	24.189	-0.759	-0.759	0.000	0.000	0.000	0.000
20	B	64	GLN	0	-0.043	-0.024	25.991	-0.806	-0.806	0.000	0.000	0.000	0.000
21	B	65	VAL	0	-0.053	-0.016	27.066	-0.500	-0.500	0.000	0.000	0.000	0.000
22	B	66	PRO	0	0.011	0.012	29.384	0.197	0.197	0.000	0.000	0.000	0.000
23	B	67	PRO	0	0.007	0.004	29.761	0.015	0.015	0.000	0.000	0.000	0.000
24	B	68	PRO	0	-0.010	0.004	30.162	-0.373	-0.373	0.000	0.000	0.000	0.000
25	B	69	VAL	0	0.004	-0.010	33.260	0.063	0.063	0.000	0.000	0.000	0.000
26	B	70	MET	0	-0.051	-0.019	35.838	-0.126	-0.126	0.000	0.000	0.000	0.000
27	B	71	LEU	0	0.032	0.013	29.688	0.169	0.169	0.000	0.000	0.000	0.000
28	B	72	LEU	0	0.008	0.010	33.679	-0.234	-0.234	0.000	0.000	0.000	0.000
29	B	73	PRO	0	0.052	0.006	32.603	0.322	0.322	0.000	0.000	0.000	0.000
30	B	74	ASP	-1	-0.823	-0.919	31.419	9.804	9.804	0.000	0.000	0.000	0.000
31	B	75	ASP	-1	-0.770	-0.880	28.455	10.987	10.987	0.000	0.000	0.000	0.000
32	B	76	PHE	0	-0.036	-0.024	27.117	0.561	0.561	0.000	0.000	0.000	0.000
33	B	77	LYS	1	0.781	0.897	27.358	-9.513	-9.513	0.000	0.000	0.000	0.000
34	B	78	ALA	0	-0.010	0.015	26.014	-0.016	-0.016	0.000	0.000	0.000	0.000
35	B	79	SER	0	-0.088	-0.061	21.872	0.756	0.756	0.000	0.000	0.000	0.000
36	B	80	SER	0	0.037	0.021	20.483	-0.524	-0.524	0.000	0.000	0.000	0.000
37	B	81	LYS	1	0.947	0.971	18.528	-13.442	-13.442	0.000	0.000	0.000	0.000
38	B	82	ILE	0	0.017	0.018	16.905	-0.809	-0.809	0.000	0.000	0.000	0.000
39	B	83	LYS	1	0.905	0.951	16.655	-13.928	-13.928	0.000	0.000	0.000	0.000
40	B	84	VAL	0	0.019	0.018	16.053	-1.047	-1.047	0.000	0.000	0.000	0.000
41	B	85	ASN	0	0.006	-0.016	16.831	1.251	1.251	0.000	0.000	0.000	0.000
42	B	86	ASN	0	-0.030	-0.004	17.350	-0.892	-0.892	0.000	0.000	0.000	0.000
43	B	87	HIS	0	0.018	-0.002	19.452	0.644	0.644	0.000	0.000	0.000	0.000
44	B	88	LEU	0	-0.035	-0.015	20.532	-0.415	-0.415	0.000	0.000	0.000	0.000
45	B	89	PHE	0	-0.015	0.001	19.060	-0.311	-0.311	0.000	0.000	0.000	0.000
46	B	90	HIS	0	0.132	0.064	13.657	-0.034	-0.034	0.000	0.000	0.000	0.000
47	B	91	ARG	1	0.872	0.912	13.092	-18.039	-18.039	0.000	0.000	0.000	0.000
48	B	92	GLU	-1	-0.972	-0.972	10.069	21.770	21.770	0.000	0.000	0.000	0.000
49	B	93	ASN	0	-0.002	-0.009	6.883	2.634	2.634	0.000	0.000	0.000	0.000
50	B	94	LEU	0	0.009	0.015	7.485	2.763	2.763	0.000	0.000	0.000	0.000
51	B	95	PRO	0	0.008	0.015	8.675	-2.206	-2.206	0.000	0.000	0.000	0.000
52	B	96	SER	0	0.007	-0.009	11.486	-0.848	-0.848	0.000	0.000	0.000	0.000
53	B	97	HIS	0	0.016	0.012	13.904	-0.840	-0.840	0.000	0.000	0.000	0.000
54	B	98	PHE	0	0.008	0.022	10.983	1.661	1.661	0.000	0.000	0.000	0.000
55	B	99	LYS	1	0.805	0.903	12.018	-22.549	-22.549	0.000	0.000	0.000	0.000
56	B	100	PHE	0	0.064	0.049	11.424	1.586	1.586	0.000	0.000	0.000	0.000
57	B	101	LYS	1	0.910	0.953	14.265	-18.138	-18.138	0.000	0.000	0.000	0.000
58	B	102	GLU	-1	-0.824	-0.903	15.964	17.021	17.021	0.000	0.000	0.000	0.000
59	B	103	TYR	0	-0.009	-0.039	16.310	-1.643	-1.643	0.000	0.000	0.000	0.000
60	B	104	CYS	0	-0.044	-0.012	19.843	0.032	0.032	0.000	0.000	0.000	0.000
61	B	105	PRO	0	0.035	0.015	21.549	-0.156	-0.156	0.000	0.000	0.000	0.000
62	B	106	GLN	0	-0.026	-0.018	22.856	0.036	0.036	0.000	0.000	0.000	0.000
63	B	107	VAL	0	0.018	0.007	25.288	-0.112	-0.112	0.000	0.000	0.000	0.000
64	B	108	PHE	0	0.009	-0.004	20.931	-0.215	-0.215	0.000	0.000	0.000	0.000
65	B	109	ARG	1	0.936	0.987	23.641	-11.772	-11.772	0.000	0.000	0.000	0.000
66	B	110	ASN	0	0.025	0.014	25.028	-0.232	-0.232	0.000	0.000	0.000	0.000
67	B	111	LEU	0	-0.004	-0.003	23.827	-0.177	-0.177	0.000	0.000	0.000	0.000
68	B	112	ARG	1	0.793	0.873	20.044	-15.338	-15.338	0.000	0.000	0.000	0.000
69	B	113	ASP	-1	-0.830	-0.901	24.405	10.301	10.301	0.000	0.000	0.000	0.000
70	B	114	ARG	1	0.804	0.904	27.694	-10.499	-10.499	0.000	0.000	0.000	0.000
71	B	115	PHE	0	-0.054	-0.028	23.793	-0.289	-0.289	0.000	0.000	0.000	0.000
72	B	116	GLY	0	-0.031	0.012	26.986	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	117	ILE	0	-0.057	-0.041	20.915	0.341	0.341	0.000	0.000	0.000	0.000
74	B	118	ASP	-1	-0.798	-0.899	24.235	12.097	12.097	0.000	0.000	0.000	0.000
75	B	119	ASP	-1	-0.786	-0.872	21.423	14.474	14.474	0.000	0.000	0.000	0.000
76	B	120	GLN	0	0.060	0.022	20.238	0.956	0.956	0.000	0.000	0.000	0.000
77	B	121	ASP	-1	-0.867	-0.941	20.310	13.597	13.597	0.000	0.000	0.000	0.000
78	B	122	TYR	0	-0.038	-0.050	15.152	0.858	0.858	0.000	0.000	0.000	0.000
79	B	123	LEU	0	-0.029	-0.002	15.832	1.301	1.301	0.000	0.000	0.000	0.000
80	B	124	VAL	0	-0.007	0.019	15.084	1.534	1.534	0.000	0.000	0.000	0.000
81	B	125	SER	0	-0.015	-0.037	15.234	0.925	0.925	0.000	0.000	0.000	0.000
82	B	126	LEU	0	-0.077	-0.051	11.108	1.157	1.157	0.000	0.000	0.000	0.000
83	B	127	THR	0	-0.056	-0.047	10.638	1.762	1.762	0.000	0.000	0.000	0.000
84	B	128	ARG	1	0.891	0.956	12.033	-17.361	-17.361	0.000	0.000	0.000	0.000
85	B	129	ASN	0	-0.027	-0.020	11.206	-1.964	-1.964	0.000	0.000	0.000	0.000
86	B	130	PRO	0	0.009	0.021	5.707	-0.065	-0.065	0.000	0.000	0.000	0.000
87	B	131	PRO	0	0.024	0.015	5.648	-2.867	-2.867	0.000	0.000	0.000	0.000
88	B	132	SER	0	-0.072	-0.034	6.976	1.556	1.556	0.000	0.000	0.000	0.000
89	B	133	GLU	-1	-0.910	-0.966	6.606	34.708	34.708	0.000	0.000	0.000	0.000
90	B	134	SER	0	-0.045	-0.035	8.116	-4.245	-4.245	0.000	0.000	0.000	0.000
91	B	135	GLU	-1	-0.835	-0.908	10.197	23.632	23.632	0.000	0.000	0.000	0.000
92	B	136	GLY	0	-0.090	-0.050	12.632	-0.695	-0.695	0.000	0.000	0.000	0.000
93	B	137	SER	0	-0.011	-0.045	15.446	-1.856	-1.856	0.000	0.000	0.000	0.000
94	B	138	ASP	-1	-0.905	-0.918	14.801	18.010	18.010	0.000	0.000	0.000	0.000
95	B	139	GLY	0	0.004	0.021	12.430	0.167	0.167	0.000	0.000	0.000	0.000
96	B	140	ARG	1	0.815	0.868	4.092	-49.508	-49.320	-0.001	-0.064	-0.123	0.000
97	B	141	PHE	0	-0.032	-0.026	8.863	-2.416	-2.416	0.000	0.000	0.000	0.000
98	B	142	LEU	0	0.055	0.022	4.408	3.512	3.723	-0.001	-0.029	-0.181	0.000
99	B	143	ILE	0	-0.045	0.009	8.546	-2.202	-2.202	0.000	0.000	0.000	0.000
100	B	144	SER	0	0.082	0.054	11.052	1.219	1.219	0.000	0.000	0.000	0.000
101	B	145	TYR	0	-0.013	-0.003	11.276	-0.770	-0.770	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.804	-0.866	12.473	15.893	15.893	0.000	0.000	0.000	0.000
103	B	147	ARG	1	0.777	0.867	14.687	-18.492	-18.492	0.000	0.000	0.000	0.000
104	B	148	THR	0	0.029	0.024	16.162	-0.563	-0.563	0.000	0.000	0.000	0.000
105	B	149	LEU	0	-0.046	-0.026	14.602	-0.786	-0.786	0.000	0.000	0.000	0.000
106	B	150	VAL	0	0.012	0.004	12.337	1.299	1.299	0.000	0.000	0.000	0.000
107	B	151	ILE	0	-0.007	0.007	8.784	-1.565	-1.565	0.000	0.000	0.000	0.000
108	B	152	LYS	1	0.965	1.001	9.037	-17.107	-17.107	0.000	0.000	0.000	0.000
109	B	153	GLU	-1	-0.791	-0.895	7.045	42.380	42.380	0.000	0.000	0.000	0.000
110	B	154	VAL	0	-0.082	-0.036	10.137	-2.067	-2.067	0.000	0.000	0.000	0.000
111	B	155	SER	0	0.004	-0.024	13.263	0.948	0.948	0.000	0.000	0.000	0.000
112	B	156	SER	0	-0.027	-0.047	15.838	-0.042	-0.042	0.000	0.000	0.000	0.000
113	B	157	GLU	-1	-0.877	-0.938	17.833	14.783	14.783	0.000	0.000	0.000	0.000
114	B	158	ASP	-1	-0.784	-0.864	17.263	17.669	17.669	0.000	0.000	0.000	0.000
115	B	159	ILE	0	-0.054	-0.035	16.006	-0.481	-0.481	0.000	0.000	0.000	0.000
116	B	160	ALA	0	-0.024	-0.004	19.809	-0.681	-0.681	0.000	0.000	0.000	0.000
117	B	161	ASP	-1	-0.836	-0.910	22.773	12.576	12.576	0.000	0.000	0.000	0.000
118	B	162	MET	0	-0.041	-0.007	20.211	-0.640	-0.640	0.000	0.000	0.000	0.000
119	B	163	HIS	0	-0.019	-0.030	21.422	-0.805	-0.805	0.000	0.000	0.000	0.000
120	B	164	SER	0	-0.075	-0.034	25.351	-0.661	-0.661	0.000	0.000	0.000	0.000
121	B	165	ASN	0	0.018	0.004	24.162	-0.664	-0.664	0.000	0.000	0.000	0.000
122	B	166	LEU	0	-0.003	0.022	23.531	-0.327	-0.327	0.000	0.000	0.000	0.000
123	B	167	SER	0	0.071	0.021	26.321	-0.300	-0.300	0.000	0.000	0.000	0.000
124	B	168	ASN	0	0.028	0.026	29.690	-0.136	-0.136	0.000	0.000	0.000	0.000
125	B	169	TYR	0	-0.026	-0.039	24.008	-0.197	-0.197	0.000	0.000	0.000	0.000
126	B	170	HIS	0	-0.010	-0.029	27.822	-0.075	-0.075	0.000	0.000	0.000	0.000
127	B	171	GLN	0	-0.053	-0.038	29.201	-0.421	-0.421	0.000	0.000	0.000	0.000
128	B	172	TYR	0	-0.123	-0.097	30.476	-0.541	-0.541	0.000	0.000	0.000	0.000
129	B	173	ILE	0	0.048	0.023	26.787	-0.359	-0.359	0.000	0.000	0.000	0.000
130	B	174	VAL	0	0.047	0.031	31.135	-0.194	-0.194	0.000	0.000	0.000	0.000
131	B	175	LYS	1	0.910	0.952	33.744	-8.916	-8.916	0.000	0.000	0.000	0.000
132	B	176	CYS	0	-0.146	-0.045	32.511	-0.129	-0.129	0.000	0.000	0.000	0.000
133	B	177	HIS	1	0.863	0.942	34.160	-8.759	-8.759	0.000	0.000	0.000	0.000
134	B	178	GLY	0	0.067	0.054	29.886	0.085	0.085	0.000	0.000	0.000	0.000
135	B	179	ASN	0	-0.009	-0.030	29.590	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	180	THR	0	0.048	0.014	27.848	-0.329	-0.329	0.000	0.000	0.000	0.000
137	B	181	LEU	0	-0.044	-0.016	27.963	0.256	0.256	0.000	0.000	0.000	0.000
138	B	182	LEU	0	-0.024	-0.005	25.730	0.259	0.259	0.000	0.000	0.000	0.000
139	B	183	PRO	0	0.065	0.039	20.409	-0.036	-0.036	0.000	0.000	0.000	0.000
140	B	184	GLN	0	0.048	0.059	21.889	-0.183	-0.183	0.000	0.000	0.000	0.000
141	B	185	PHE	0	0.038	-0.006	18.865	0.835	0.835	0.000	0.000	0.000	0.000
142	B	186	LEU	0	0.002	0.001	18.006	-0.766	-0.766	0.000	0.000	0.000	0.000
143	B	187	GLY	0	0.011	-0.001	17.289	-0.272	-0.272	0.000	0.000	0.000	0.000
144	B	188	MET	0	0.003	0.026	15.847	0.357	0.357	0.000	0.000	0.000	0.000
145	B	189	TYR	0	-0.002	0.005	12.879	-1.097	-1.097	0.000	0.000	0.000	0.000
146	B	190	ARG	1	0.908	0.953	12.677	-19.631	-19.631	0.000	0.000	0.000	0.000
147	B	191	VAL	0	-0.003	0.024	7.450	-2.321	-2.321	0.000	0.000	0.000	0.000
148	B	192	SER	0	-0.086	-0.091	10.211	0.333	0.333	0.000	0.000	0.000	0.000
149	B	193	VAL	0	0.004	-0.016	8.186	-0.912	-0.912	0.000	0.000	0.000	0.000
150	B	194	ASP	-1	-0.895	-0.917	11.039	23.587	23.587	0.000	0.000	0.000	0.000
151	B	195	ASN	0	-0.101	-0.063	12.974	-0.986	-0.986	0.000	0.000	0.000	0.000
152	B	196	GLU	-1	-0.874	-0.931	9.654	30.839	30.839	0.000	0.000	0.000	0.000
153	B	197	ASP	-1	-0.854	-0.918	11.235	22.321	22.321	0.000	0.000	0.000	0.000
154	B	198	SER	0	0.084	0.049	8.469	0.610	0.610	0.000	0.000	0.000	0.000
155	B	199	TYR	0	-0.064	-0.042	10.387	-1.450	-1.450	0.000	0.000	0.000	0.000
156	B	200	MET	0	0.011	0.029	5.898	-0.148	-0.148	0.000	0.000	0.000	0.000
157	B	201	LEU	0	-0.004	-0.011	11.227	-2.233	-2.233	0.000	0.000	0.000	0.000
158	B	202	VAL	0	0.001	0.006	12.480	1.288	1.288	0.000	0.000	0.000	0.000
159	B	203	MET	0	-0.019	-0.007	14.507	-2.039	-2.039	0.000	0.000	0.000	0.000
160	B	204	ARG	1	0.868	0.919	16.374	-12.599	-12.599	0.000	0.000	0.000	0.000
161	B	205	ASN	0	-0.039	-0.028	16.958	0.295	0.295	0.000	0.000	0.000	0.000
162	B	206	MET	0	-0.018	0.008	18.430	-0.768	-0.768	0.000	0.000	0.000	0.000
163	B	207	PHE	0	-0.027	-0.021	19.857	-0.673	-0.673	0.000	0.000	0.000	0.000
164	B	208	SER	0	0.020	0.020	21.524	-0.021	-0.021	0.000	0.000	0.000	0.000
165	B	209	HIS	0	0.078	0.039	19.562	0.282	0.282	0.000	0.000	0.000	0.000
166	B	210	ARG	1	0.939	0.983	20.341	-11.427	-11.427	0.000	0.000	0.000	0.000
167	B	211	LEU	0	-0.057	-0.041	23.081	0.047	0.047	0.000	0.000	0.000	0.000
168	B	212	PRO	0	0.045	0.038	21.467	0.233	0.233	0.000	0.000	0.000	0.000
169	B	213	VAL	0	0.002	-0.013	21.862	-0.655	-0.655	0.000	0.000	0.000	0.000
170	B	214	HIS	0	-0.057	-0.032	22.884	0.450	0.450	0.000	0.000	0.000	0.000
171	B	215	ARG	1	0.877	0.921	25.078	-9.878	-9.878	0.000	0.000	0.000	0.000
172	B	216	LYS	1	0.991	0.992	18.793	-15.939	-15.939	0.000	0.000	0.000	0.000
173	B	217	TYR	0	-0.077	-0.064	24.855	0.019	0.019	0.000	0.000	0.000	0.000
174	B	218	ASP	-1	-0.815	-0.893	23.793	13.119	13.119	0.000	0.000	0.000	0.000
175	B	219	LEU	0	-0.039	-0.002	25.604	-0.457	-0.457	0.000	0.000	0.000	0.000
176	B	220	LYS	1	0.912	0.967	24.135	-12.527	-12.527	0.000	0.000	0.000	0.000
177	B	221	GLY	0	0.000	0.011	29.887	-0.360	-0.360	0.000	0.000	0.000	0.000
178	B	239	THR	0	-0.040	-0.051	19.980	-0.172	-0.172	0.000	0.000	0.000	0.000
179	B	240	LEU	0	-0.005	0.008	23.162	-0.134	-0.134	0.000	0.000	0.000	0.000
180	B	241	ARG	1	1.068	1.034	26.837	-11.260	-11.260	0.000	0.000	0.000	0.000
181	B	242	ASP	-1	-0.816	-0.918	28.386	9.866	9.866	0.000	0.000	0.000	0.000
182	B	243	MET	0	-0.038	-0.022	31.424	-0.261	-0.261	0.000	0.000	0.000	0.000
183	B	244	ASP	-1	-0.903	-0.949	30.177	9.940	9.940	0.000	0.000	0.000	0.000
184	B	245	PHE	0	-0.004	-0.007	30.871	-0.111	-0.111	0.000	0.000	0.000	0.000
185	B	246	LEU	0	0.007	0.010	32.629	-0.187	-0.187	0.000	0.000	0.000	0.000
186	B	247	ASN	0	-0.010	-0.004	35.310	-0.106	-0.106	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.823	0.910	32.541	-9.683	-9.683	0.000	0.000	0.000	0.000
188	B	249	ASN	0	-0.065	-0.016	36.472	-0.204	-0.204	0.000	0.000	0.000	0.000
189	B	250	GLN	0	0.073	0.059	32.911	0.101	0.101	0.000	0.000	0.000	0.000
190	B	251	LYS	1	0.976	0.980	35.963	-8.232	-8.232	0.000	0.000	0.000	0.000
191	B	252	VAL	0	0.038	0.022	36.762	0.193	0.193	0.000	0.000	0.000	0.000
192	B	253	TYR	0	-0.043	-0.032	38.808	-0.128	-0.128	0.000	0.000	0.000	0.000
193	B	254	ILE	0	0.000	0.003	34.055	0.107	0.107	0.000	0.000	0.000	0.000
194	B	255	GLY	0	0.067	0.026	37.772	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	256	GLU	-1	-0.867	-0.934	39.875	7.032	7.032	0.000	0.000	0.000	0.000
196	B	257	GLU	-1	-0.822	-0.910	42.381	7.213	7.213	0.000	0.000	0.000	0.000
197	B	258	GLU	-1	-0.978	-0.987	37.149	8.475	8.475	0.000	0.000	0.000	0.000
198	B	259	LYS	1	0.880	0.948	37.160	-7.981	-7.981	0.000	0.000	0.000	0.000
199	B	260	LYS	1	0.804	0.893	39.024	-7.106	-7.106	0.000	0.000	0.000	0.000
200	B	261	ILE	0	0.056	0.028	36.107	0.145	0.145	0.000	0.000	0.000	0.000
201	B	262	PHE	0	0.000	0.000	30.627	0.137	0.137	0.000	0.000	0.000	0.000
202	B	263	LEU	0	0.040	0.025	34.734	0.205	0.205	0.000	0.000	0.000	0.000
203	B	264	GLU	-1	-0.923	-0.970	36.859	8.178	8.178	0.000	0.000	0.000	0.000
204	B	265	LYS	1	0.832	0.916	31.845	-9.529	-9.529	0.000	0.000	0.000	0.000
205	B	266	LEU	0	0.109	0.046	31.570	0.066	0.066	0.000	0.000	0.000	0.000
206	B	267	LYS	1	0.868	0.940	33.875	-8.103	-8.103	0.000	0.000	0.000	0.000
207	B	268	ARG	1	0.812	0.902	32.733	-9.365	-9.365	0.000	0.000	0.000	0.000
208	B	269	ASP	-1	-0.687	-0.834	30.875	10.284	10.284	0.000	0.000	0.000	0.000
209	B	270	VAL	0	0.009	0.006	32.187	0.212	0.212	0.000	0.000	0.000	0.000
210	B	271	GLU	-1	-0.888	-0.965	33.383	8.392	8.392	0.000	0.000	0.000	0.000
211	B	272	PHE	0	-0.024	-0.009	28.633	-0.081	-0.081	0.000	0.000	0.000	0.000
212	B	273	LEU	0	0.010	0.009	28.138	0.028	0.028	0.000	0.000	0.000	0.000
213	B	274	VAL	0	0.011	0.038	30.981	0.047	0.047	0.000	0.000	0.000	0.000
214	B	275	GLN	0	-0.007	0.000	34.103	-0.062	-0.062	0.000	0.000	0.000	0.000
215	B	276	LEU	0	-0.105	-0.034	29.355	-0.066	-0.066	0.000	0.000	0.000	0.000
216	B	277	LYS	1	0.917	0.953	31.082	-9.961	-9.961	0.000	0.000	0.000	0.000
217	B	278	ILE	0	-0.047	-0.043	26.990	0.126	0.126	0.000	0.000	0.000	0.000
218	B	279	MET	0	-0.049	-0.034	27.707	-0.302	-0.302	0.000	0.000	0.000	0.000
219	B	280	ASP	-1	-0.903	-0.954	26.767	11.434	11.434	0.000	0.000	0.000	0.000
220	B	281	TYR	0	0.068	0.031	25.485	0.449	0.449	0.000	0.000	0.000	0.000
221	B	282	SER	0	0.023	-0.019	24.305	-0.447	-0.447	0.000	0.000	0.000	0.000
222	B	283	LEU	0	-0.088	-0.056	25.804	0.205	0.205	0.000	0.000	0.000	0.000
223	B	284	LEU	0	-0.015	0.015	20.308	-0.106	-0.106	0.000	0.000	0.000	0.000
224	B	285	LEU	0	-0.016	-0.008	24.565	-0.158	-0.158	0.000	0.000	0.000	0.000
225	B	286	GLY	0	0.058	0.027	24.846	0.525	0.525	0.000	0.000	0.000	0.000
226	B	287	ILE	0	-0.040	0.007	25.777	-0.414	-0.414	0.000	0.000	0.000	0.000
227	B	288	HIS	1	0.885	0.955	26.411	-10.867	-10.867	0.000	0.000	0.000	0.000
228	B	289	ASP	-1	-0.895	-0.945	28.165	9.803	9.803	0.000	0.000	0.000	0.000
229	B	290	ILE	0	-0.017	-0.001	30.041	0.205	0.205	0.000	0.000	0.000	0.000
230	B	366	GLU	-1	-0.822	-0.911	32.578	9.330	9.330	0.000	0.000	0.000	0.000
231	B	367	VAL	0	-0.026	-0.002	29.005	-0.096	-0.096	0.000	0.000	0.000	0.000
232	B	368	TYR	0	0.003	-0.034	29.267	0.198	0.198	0.000	0.000	0.000	0.000
233	B	369	PHE	0	-0.039	-0.024	24.518	0.008	0.008	0.000	0.000	0.000	0.000
234	B	370	MET	0	0.010	-0.005	25.294	0.258	0.258	0.000	0.000	0.000	0.000
235	B	371	GLY	0	0.008	-0.002	25.844	-0.247	-0.247	0.000	0.000	0.000	0.000
236	B	372	LEU	0	-0.022	-0.012	24.953	0.281	0.281	0.000	0.000	0.000	0.000
237	B	373	ILE	0	-0.006	-0.026	19.809	0.339	0.339	0.000	0.000	0.000	0.000
238	B	374	ASP	-1	-0.889	-0.918	20.842	15.076	15.076	0.000	0.000	0.000	0.000
239	B	375	ILE	0	-0.055	-0.007	22.678	-0.365	-0.365	0.000	0.000	0.000	0.000
240	B	376	LEU	0	-0.015	-0.006	19.586	0.468	0.468	0.000	0.000	0.000	0.000
241	B	404	HIS	0	-0.019	-0.020	36.717	0.242	0.242	0.000	0.000	0.000	0.000
242	B	405	PRO	0	0.031	0.018	33.527	-0.070	-0.070	0.000	0.000	0.000	0.000
243	B	406	GLU	-1	-0.878	-0.934	35.308	7.971	7.971	0.000	0.000	0.000	0.000
244	B	407	GLN	0	-0.012	-0.013	38.448	-0.009	-0.009	0.000	0.000	0.000	0.000
245	B	408	TYR	0	-0.046	-0.035	29.757	-0.245	-0.245	0.000	0.000	0.000	0.000
246	B	409	ALA	0	0.070	0.044	34.786	0.088	0.088	0.000	0.000	0.000	0.000
247	B	410	LYS	1	0.953	0.986	35.808	-7.329	-7.329	0.000	0.000	0.000	0.000
248	B	411	ARG	1	0.906	0.937	36.265	-8.496	-8.496	0.000	0.000	0.000	0.000
249	B	412	PHE	0	0.091	0.051	29.510	0.044	0.044	0.000	0.000	0.000	0.000
250	B	413	LEU	0	-0.014	0.029	34.714	-0.068	-0.068	0.000	0.000	0.000	0.000
251	B	414	ASP	-1	-0.938	-0.960	36.282	7.681	7.681	0.000	0.000	0.000	0.000
252	B	415	PHE	0	0.059	0.021	32.513	-0.030	-0.030	0.000	0.000	0.000	0.000
253	B	416	ILE	0	-0.145	-0.073	31.460	0.034	0.034	0.000	0.000	0.000	0.000
254	B	417	THR	0	-0.143	-0.076	34.651	-0.247	-0.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:45:ASP)