FMO DATABASE

FMODB ID: 89Q5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3527581.346133
FMO2-HF: Nuclear repulsion	3422298.18049
FMO2-HF: Total energy	-105283.165644
FMO2-MP2: Total energy	-105588.882329

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.
-74.28	-67.011	20.979	-12.808	-15.439	0.17

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 : -0.785 / q_NPA : -0.902

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	0.002	0.016	2.282	-19.979	-16.021	2.719	-2.934	-3.743	0.033
4	B	48	VAL	0	0.026	-0.002	1.887	-30.224	-30.155	11.229	-4.896	-6.401	0.060
5	B	49	GLY	0	0.020	0.018	3.866	-13.273	-12.598	0.023	-0.374	-0.325	0.003
6	B	50	VAL	0	-0.006	-0.010	6.168	-6.112	-6.112	0.000	0.000	0.000	0.000
7	B	51	PHE	0	-0.013	-0.006	6.629	-4.819	-4.819	0.000	0.000	0.000	0.000
8	B	52	LEU	0	-0.014	-0.003	6.802	-3.955	-3.955	0.000	0.000	0.000	0.000
9	B	53	TRP	0	0.027	0.012	9.548	-3.115	-3.115	0.000	0.000	0.000	0.000
10	B	54	GLY	0	0.018	-0.003	11.261	-2.156	-2.156	0.000	0.000	0.000	0.000
11	B	55	VAL	0	-0.008	-0.002	12.019	-1.908	-1.908	0.000	0.000	0.000	0.000
12	B	56	ALA	0	0.018	0.005	13.640	-1.604	-1.604	0.000	0.000	0.000	0.000
13	B	57	HIS	0	-0.085	-0.043	15.510	-0.673	-0.673	0.000	0.000	0.000	0.000
14	B	58	SER	0	-0.028	-0.034	16.815	-0.798	-0.798	0.000	0.000	0.000	0.000
15	B	59	ILE	0	-0.002	0.000	17.888	-1.082	-1.082	0.000	0.000	0.000	0.000
16	B	60	ASN	0	-0.033	-0.025	19.074	-1.504	-1.504	0.000	0.000	0.000	0.000
17	B	61	GLU	-1	-0.872	-0.905	21.429	12.746	12.746	0.000	0.000	0.000	0.000
18	B	62	LEU	0	-0.027	-0.025	22.054	-0.757	-0.757	0.000	0.000	0.000	0.000
19	B	63	SER	0	-0.085	-0.057	24.272	-0.723	-0.723	0.000	0.000	0.000	0.000
20	B	64	GLN	0	-0.024	-0.013	26.174	-0.813	-0.813	0.000	0.000	0.000	0.000
21	B	65	VAL	0	-0.034	0.003	26.869	-0.451	-0.451	0.000	0.000	0.000	0.000
22	B	66	PRO	0	0.015	0.021	29.176	0.164	0.164	0.000	0.000	0.000	0.000
23	B	67	PRO	0	0.005	-0.001	29.598	0.095	0.095	0.000	0.000	0.000	0.000
24	B	68	PRO	0	-0.016	-0.001	29.707	-0.370	-0.370	0.000	0.000	0.000	0.000
25	B	69	VAL	0	0.001	-0.014	32.767	0.072	0.072	0.000	0.000	0.000	0.000
26	B	70	MET	0	-0.061	-0.026	35.095	-0.153	-0.153	0.000	0.000	0.000	0.000
27	B	71	LEU	0	0.002	0.017	29.220	0.129	0.129	0.000	0.000	0.000	0.000
28	B	72	LEU	0	0.031	0.005	32.698	-0.305	-0.305	0.000	0.000	0.000	0.000
29	B	73	PRO	0	0.025	-0.012	32.041	0.352	0.352	0.000	0.000	0.000	0.000
30	B	74	ASP	-1	-0.824	-0.914	31.192	10.081	10.081	0.000	0.000	0.000	0.000
31	B	75	ASP	-1	-0.764	-0.865	28.171	11.199	11.199	0.000	0.000	0.000	0.000
32	B	76	PHE	0	-0.015	-0.029	26.553	0.602	0.602	0.000	0.000	0.000	0.000
33	B	77	LYS	1	0.792	0.895	26.509	-9.797	-9.797	0.000	0.000	0.000	0.000
34	B	78	ALA	0	-0.004	0.028	25.928	0.084	0.084	0.000	0.000	0.000	0.000
35	B	79	SER	0	-0.077	-0.049	20.668	0.761	0.761	0.000	0.000	0.000	0.000
36	B	80	SER	0	0.028	0.028	20.247	-0.669	-0.669	0.000	0.000	0.000	0.000
37	B	81	LYS	1	0.942	0.955	18.363	-13.615	-13.615	0.000	0.000	0.000	0.000
38	B	82	ILE	0	0.037	0.038	16.618	-0.825	-0.825	0.000	0.000	0.000	0.000
39	B	83	LYS	1	0.883	0.932	16.562	-14.661	-14.661	0.000	0.000	0.000	0.000
40	B	84	VAL	0	-0.002	0.015	15.619	-1.165	-1.165	0.000	0.000	0.000	0.000
41	B	85	ASN	0	0.009	-0.016	16.848	0.884	0.884	0.000	0.000	0.000	0.000
42	B	86	ASN	0	0.019	0.011	17.199	-1.284	-1.284	0.000	0.000	0.000	0.000
43	B	87	HIS	0	0.018	0.001	19.310	0.631	0.631	0.000	0.000	0.000	0.000
44	B	88	LEU	0	-0.039	-0.025	21.470	-0.354	-0.354	0.000	0.000	0.000	0.000
45	B	89	PHE	0	-0.016	0.020	20.612	-0.309	-0.309	0.000	0.000	0.000	0.000
46	B	90	HIS	0	0.076	0.029	14.804	-0.311	-0.311	0.000	0.000	0.000	0.000
47	B	91	ARG	1	0.881	0.923	13.956	-17.486	-17.486	0.000	0.000	0.000	0.000
48	B	92	GLU	-1	-0.931	-0.951	11.320	20.502	20.502	0.000	0.000	0.000	0.000
49	B	93	ASN	0	-0.013	-0.013	7.926	2.208	2.208	0.000	0.000	0.000	0.000
50	B	94	LEU	0	0.024	0.025	8.409	2.607	2.607	0.000	0.000	0.000	0.000
51	B	95	PRO	0	0.008	0.006	9.088	-1.752	-1.752	0.000	0.000	0.000	0.000
52	B	96	SER	0	0.016	-0.004	11.860	-0.856	-0.856	0.000	0.000	0.000	0.000
53	B	97	HIS	0	-0.014	0.003	14.166	-0.590	-0.590	0.000	0.000	0.000	0.000
54	B	98	PHE	0	0.021	0.019	11.079	1.666	1.666	0.000	0.000	0.000	0.000
55	B	99	LYS	1	0.774	0.866	12.183	-23.746	-23.746	0.000	0.000	0.000	0.000
56	B	100	PHE	0	0.041	0.047	10.937	2.198	2.198	0.000	0.000	0.000	0.000
57	B	101	LYS	1	0.876	0.943	13.660	-18.753	-18.753	0.000	0.000	0.000	0.000
58	B	102	GLU	-1	-0.785	-0.872	15.008	18.065	18.065	0.000	0.000	0.000	0.000
59	B	103	TYR	0	0.012	-0.021	16.114	-1.742	-1.742	0.000	0.000	0.000	0.000
60	B	104	CYS	0	-0.006	0.010	19.837	0.184	0.184	0.000	0.000	0.000	0.000
61	B	105	PRO	0	0.016	0.007	21.270	-0.218	-0.218	0.000	0.000	0.000	0.000
62	B	106	GLN	0	-0.014	-0.022	22.581	0.048	0.048	0.000	0.000	0.000	0.000
63	B	107	VAL	0	0.012	0.009	24.833	-0.249	-0.249	0.000	0.000	0.000	0.000
64	B	108	PHE	0	0.001	-0.006	20.428	-0.080	-0.080	0.000	0.000	0.000	0.000
65	B	109	ARG	1	0.859	0.927	22.912	-12.103	-12.103	0.000	0.000	0.000	0.000
66	B	110	ASN	0	0.033	0.026	24.520	-0.366	-0.366	0.000	0.000	0.000	0.000
67	B	111	LEU	0	-0.028	-0.012	23.225	-0.369	-0.369	0.000	0.000	0.000	0.000
68	B	112	ARG	1	0.815	0.899	19.635	-15.678	-15.678	0.000	0.000	0.000	0.000
69	B	113	ASP	-1	-0.824	-0.893	23.948	10.365	10.365	0.000	0.000	0.000	0.000
70	B	114	ARG	1	0.845	0.906	27.514	-10.486	-10.486	0.000	0.000	0.000	0.000
71	B	115	PHE	0	-0.046	-0.011	23.460	-0.276	-0.276	0.000	0.000	0.000	0.000
72	B	116	GLY	0	-0.004	0.007	26.267	0.098	0.098	0.000	0.000	0.000	0.000
73	B	117	ILE	0	-0.075	-0.050	20.806	0.293	0.293	0.000	0.000	0.000	0.000
74	B	118	ASP	-1	-0.772	-0.884	24.246	12.287	12.287	0.000	0.000	0.000	0.000
75	B	119	ASP	-1	-0.772	-0.879	21.638	14.329	14.329	0.000	0.000	0.000	0.000
76	B	120	GLN	0	0.010	-0.007	20.375	1.030	1.030	0.000	0.000	0.000	0.000
77	B	121	ASP	-1	-0.881	-0.936	20.280	13.400	13.400	0.000	0.000	0.000	0.000
78	B	122	TYR	0	-0.032	-0.029	14.881	0.847	0.847	0.000	0.000	0.000	0.000
79	B	123	LEU	0	0.013	0.015	15.755	1.168	1.168	0.000	0.000	0.000	0.000
80	B	124	VAL	0	-0.004	0.009	15.339	1.353	1.353	0.000	0.000	0.000	0.000
81	B	125	SER	0	0.001	-0.029	15.411	0.982	0.982	0.000	0.000	0.000	0.000
82	B	126	LEU	0	-0.081	-0.046	11.400	0.962	0.962	0.000	0.000	0.000	0.000
83	B	127	THR	0	-0.044	-0.035	10.612	1.909	1.909	0.000	0.000	0.000	0.000
84	B	128	ARG	1	0.889	0.946	12.199	-16.650	-16.650	0.000	0.000	0.000	0.000
85	B	129	ASN	0	-0.010	-0.003	11.485	-1.884	-1.884	0.000	0.000	0.000	0.000
86	B	130	PRO	0	0.011	0.014	6.115	0.182	0.182	0.000	0.000	0.000	0.000
87	B	131	PRO	0	-0.008	0.003	5.775	-2.498	-2.498	0.000	0.000	0.000	0.000
88	B	132	SER	0	-0.075	-0.036	6.876	1.322	1.322	0.000	0.000	0.000	0.000
89	B	133	GLU	-1	-0.891	-0.957	6.553	36.703	36.703	0.000	0.000	0.000	0.000
90	B	134	SER	0	-0.075	-0.055	7.879	-4.952	-4.952	0.000	0.000	0.000	0.000
91	B	135	GLU	-1	-0.757	-0.859	9.751	23.591	23.591	0.000	0.000	0.000	0.000
92	B	136	GLY	0	-0.101	-0.060	12.273	-1.030	-1.030	0.000	0.000	0.000	0.000
93	B	137	SER	0	-0.080	-0.066	15.450	-1.767	-1.767	0.000	0.000	0.000	0.000
94	B	138	ASP	-1	-0.900	-0.914	14.548	18.039	18.039	0.000	0.000	0.000	0.000
95	B	139	GLY	0	0.010	0.014	12.049	0.236	0.236	0.000	0.000	0.000	0.000
96	B	140	ARG	1	0.760	0.846	2.050	-97.953	-95.854	7.009	-4.522	-4.586	0.074
97	B	141	PHE	0	-0.045	-0.023	8.788	-1.567	-1.567	0.000	0.000	0.000	0.000
98	B	142	LEU	0	0.025	0.013	4.094	2.535	2.845	0.001	-0.082	-0.229	0.000
99	B	143	ILE	0	0.003	0.027	8.307	-2.328	-2.328	0.000	0.000	0.000	0.000
100	B	144	SER	0	0.041	0.024	10.594	1.256	1.256	0.000	0.000	0.000	0.000
101	B	145	TYR	0	-0.011	-0.019	11.640	-0.714	-0.714	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.797	-0.855	12.860	15.544	15.544	0.000	0.000	0.000	0.000
103	B	147	ARG	1	0.783	0.872	14.818	-18.322	-18.322	0.000	0.000	0.000	0.000
104	B	148	THR	0	0.007	0.004	16.051	-0.114	-0.114	0.000	0.000	0.000	0.000
105	B	149	LEU	0	-0.029	-0.006	14.451	-0.792	-0.792	0.000	0.000	0.000	0.000
106	B	150	VAL	0	-0.009	-0.006	11.835	0.783	0.783	0.000	0.000	0.000	0.000
107	B	151	ILE	0	-0.002	0.010	8.269	-1.399	-1.399	0.000	0.000	0.000	0.000
108	B	152	LYS	1	0.933	0.959	9.432	-19.316	-19.316	0.000	0.000	0.000	0.000
109	B	153	GLU	-1	-0.762	-0.871	5.497	54.269	54.358	-0.001	0.000	-0.088	0.000
110	B	154	VAL	0	-0.073	-0.035	9.042	-2.469	-2.469	0.000	0.000	0.000	0.000
111	B	155	SER	0	0.003	-0.032	12.344	0.860	0.860	0.000	0.000	0.000	0.000
112	B	156	SER	0	-0.032	-0.065	14.851	0.220	0.220	0.000	0.000	0.000	0.000
113	B	157	GLU	-1	-0.858	-0.912	17.382	15.974	15.974	0.000	0.000	0.000	0.000
114	B	158	ASP	-1	-0.780	-0.856	16.145	18.742	18.742	0.000	0.000	0.000	0.000
115	B	159	ILE	0	-0.053	-0.030	15.134	-0.524	-0.524	0.000	0.000	0.000	0.000
116	B	160	ALA	0	-0.010	0.007	18.878	-0.757	-0.757	0.000	0.000	0.000	0.000
117	B	161	ASP	-1	-0.854	-0.926	21.928	12.703	12.703	0.000	0.000	0.000	0.000
118	B	162	MET	0	-0.052	0.003	19.322	-0.833	-0.833	0.000	0.000	0.000	0.000
119	B	163	HIS	0	-0.006	-0.029	21.106	-0.666	-0.666	0.000	0.000	0.000	0.000
120	B	164	SER	0	-0.095	-0.047	24.241	-0.689	-0.689	0.000	0.000	0.000	0.000
121	B	165	ASN	0	-0.002	-0.008	23.514	-0.745	-0.745	0.000	0.000	0.000	0.000
122	B	166	LEU	0	0.000	0.013	22.707	-0.376	-0.376	0.000	0.000	0.000	0.000
123	B	167	SER	0	0.004	-0.009	25.614	-0.304	-0.304	0.000	0.000	0.000	0.000
124	B	168	ASN	0	0.013	0.001	29.137	-0.280	-0.280	0.000	0.000	0.000	0.000
125	B	169	TYR	0	0.005	-0.018	23.296	-0.245	-0.245	0.000	0.000	0.000	0.000
126	B	170	HIS	0	0.007	-0.006	27.458	-0.221	-0.221	0.000	0.000	0.000	0.000
127	B	171	GLN	0	0.003	-0.008	28.806	-0.508	-0.508	0.000	0.000	0.000	0.000
128	B	172	TYR	0	-0.092	-0.072	29.987	-0.543	-0.543	0.000	0.000	0.000	0.000
129	B	173	ILE	0	0.041	0.019	26.300	-0.307	-0.307	0.000	0.000	0.000	0.000
130	B	174	VAL	0	0.016	0.016	30.578	-0.207	-0.207	0.000	0.000	0.000	0.000
131	B	175	LYS	1	0.901	0.952	33.388	-9.024	-9.024	0.000	0.000	0.000	0.000
132	B	176	CYS	0	-0.087	-0.014	31.333	-0.240	-0.240	0.000	0.000	0.000	0.000
133	B	177	HIS	1	0.841	0.915	33.540	-8.978	-8.978	0.000	0.000	0.000	0.000
134	B	178	GLY	0	0.084	0.054	29.130	-0.015	-0.015	0.000	0.000	0.000	0.000
135	B	179	ASN	0	-0.009	-0.012	28.707	0.112	0.112	0.000	0.000	0.000	0.000
136	B	180	THR	0	0.015	-0.004	26.864	-0.373	-0.373	0.000	0.000	0.000	0.000
137	B	181	LEU	0	-0.002	0.000	27.321	0.208	0.208	0.000	0.000	0.000	0.000
138	B	182	LEU	0	-0.014	0.006	25.080	0.268	0.268	0.000	0.000	0.000	0.000
139	B	183	PRO	0	0.056	0.032	19.657	-0.010	-0.010	0.000	0.000	0.000	0.000
140	B	184	GLN	0	0.031	0.050	21.055	-0.220	-0.220	0.000	0.000	0.000	0.000
141	B	185	PHE	0	0.043	-0.005	17.985	0.693	0.693	0.000	0.000	0.000	0.000
142	B	186	LEU	0	0.002	-0.006	17.759	-0.831	-0.831	0.000	0.000	0.000	0.000
143	B	187	GLY	0	0.007	-0.005	17.195	-0.356	-0.356	0.000	0.000	0.000	0.000
144	B	188	MET	0	-0.007	0.025	15.488	0.843	0.843	0.000	0.000	0.000	0.000
145	B	189	TYR	0	-0.024	-0.017	12.314	-1.357	-1.357	0.000	0.000	0.000	0.000
146	B	190	ARG	1	0.872	0.945	11.908	-20.836	-20.836	0.000	0.000	0.000	0.000
147	B	191	VAL	0	-0.019	0.001	6.877	-2.199	-2.199	0.000	0.000	0.000	0.000
148	B	192	SER	0	-0.028	-0.051	9.468	1.118	1.118	0.000	0.000	0.000	0.000
149	B	193	VAL	0	0.019	-0.007	7.632	-1.302	-1.302	0.000	0.000	0.000	0.000
150	B	194	ASP	-1	-0.908	-0.942	10.498	23.299	23.299	0.000	0.000	0.000	0.000
151	B	195	ASN	0	-0.083	-0.047	12.748	-1.034	-1.034	0.000	0.000	0.000	0.000
152	B	196	GLU	-1	-0.835	-0.877	9.136	33.919	33.919	0.000	0.000	0.000	0.000
153	B	197	ASP	-1	-0.854	-0.918	11.766	21.417	21.417	0.000	0.000	0.000	0.000
154	B	198	SER	0	0.055	0.028	7.975	-1.132	-1.132	0.000	0.000	0.000	0.000
155	B	199	TYR	0	-0.041	-0.037	10.001	-1.572	-1.572	0.000	0.000	0.000	0.000
156	B	200	MET	0	-0.004	0.019	5.182	-0.239	-0.170	-0.001	0.000	-0.067	0.000
157	B	201	LEU	0	-0.006	0.002	10.734	-2.473	-2.473	0.000	0.000	0.000	0.000
158	B	202	VAL	0	0.014	0.007	12.225	1.441	1.441	0.000	0.000	0.000	0.000
159	B	203	MET	0	-0.005	0.002	14.281	-2.062	-2.062	0.000	0.000	0.000	0.000
160	B	204	ARG	1	0.846	0.916	16.301	-12.591	-12.591	0.000	0.000	0.000	0.000
161	B	205	ASN	0	-0.033	-0.019	17.195	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	206	MET	0	-0.003	0.011	18.510	-0.814	-0.814	0.000	0.000	0.000	0.000
163	B	207	PHE	0	-0.017	-0.016	19.790	-0.791	-0.791	0.000	0.000	0.000	0.000
164	B	208	SER	0	-0.009	0.009	20.899	0.214	0.214	0.000	0.000	0.000	0.000
165	B	209	HIS	0	0.105	0.055	19.406	0.340	0.340	0.000	0.000	0.000	0.000
166	B	210	ARG	1	0.937	0.975	20.367	-11.347	-11.347	0.000	0.000	0.000	0.000
167	B	211	LEU	0	-0.041	-0.028	23.243	-0.315	-0.315	0.000	0.000	0.000	0.000
168	B	212	PRO	0	0.033	0.032	20.897	0.272	0.272	0.000	0.000	0.000	0.000
169	B	213	VAL	0	-0.033	-0.013	21.747	-0.658	-0.658	0.000	0.000	0.000	0.000
170	B	214	HIS	0	-0.063	-0.047	22.558	0.693	0.693	0.000	0.000	0.000	0.000
171	B	215	ARG	1	0.830	0.905	25.199	-10.166	-10.166	0.000	0.000	0.000	0.000
172	B	216	LYS	1	0.938	0.954	18.488	-15.978	-15.978	0.000	0.000	0.000	0.000
173	B	217	TYR	0	-0.058	-0.047	24.712	-0.093	-0.093	0.000	0.000	0.000	0.000
174	B	218	ASP	-1	-0.810	-0.870	23.154	13.791	13.791	0.000	0.000	0.000	0.000
175	B	219	LEU	0	-0.044	-0.022	25.092	-0.463	-0.463	0.000	0.000	0.000	0.000
176	B	220	LYS	1	0.876	0.947	23.026	-13.222	-13.222	0.000	0.000	0.000	0.000
177	B	221	GLY	0	-0.055	-0.055	29.006	-0.554	-0.554	0.000	0.000	0.000	0.000
178	B	239	THR	0	-0.037	-0.042	19.475	-0.184	-0.184	0.000	0.000	0.000	0.000
179	B	240	LEU	0	0.019	0.024	22.683	-0.141	-0.141	0.000	0.000	0.000	0.000
180	B	241	ARG	1	1.023	1.002	26.386	-11.335	-11.335	0.000	0.000	0.000	0.000
181	B	242	ASP	-1	-0.749	-0.857	28.017	10.073	10.073	0.000	0.000	0.000	0.000
182	B	243	MET	0	-0.023	-0.014	30.930	-0.259	-0.259	0.000	0.000	0.000	0.000
183	B	244	ASP	-1	-0.879	-0.932	29.884	10.013	10.013	0.000	0.000	0.000	0.000
184	B	245	PHE	0	0.009	-0.006	30.401	-0.195	-0.195	0.000	0.000	0.000	0.000
185	B	246	LEU	0	0.017	0.023	32.222	-0.223	-0.223	0.000	0.000	0.000	0.000
186	B	247	ASN	0	0.002	0.010	34.475	-0.211	-0.211	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.784	0.877	32.106	-9.748	-9.748	0.000	0.000	0.000	0.000
188	B	249	ASN	0	-0.053	-0.023	35.897	-0.195	-0.195	0.000	0.000	0.000	0.000
189	B	250	GLN	0	0.027	0.033	32.677	0.072	0.072	0.000	0.000	0.000	0.000
190	B	251	LYS	1	0.936	0.964	35.681	-8.258	-8.258	0.000	0.000	0.000	0.000
191	B	252	VAL	0	0.088	0.042	36.244	0.209	0.209	0.000	0.000	0.000	0.000
192	B	253	TYR	0	-0.062	-0.028	38.452	-0.035	-0.035	0.000	0.000	0.000	0.000
193	B	254	ILE	0	-0.018	-0.013	33.510	0.145	0.145	0.000	0.000	0.000	0.000
194	B	255	GLY	0	0.050	0.025	37.418	0.042	0.042	0.000	0.000	0.000	0.000
195	B	256	GLU	-1	-0.915	-0.953	39.572	7.078	7.078	0.000	0.000	0.000	0.000
196	B	257	GLU	-1	-0.822	-0.917	41.704	7.334	7.334	0.000	0.000	0.000	0.000
197	B	258	GLU	-1	-0.860	-0.945	36.512	8.261	8.261	0.000	0.000	0.000	0.000
198	B	259	LYS	1	0.854	0.936	37.059	-8.122	-8.122	0.000	0.000	0.000	0.000
199	B	260	LYS	1	0.826	0.910	38.450	-7.140	-7.140	0.000	0.000	0.000	0.000
200	B	261	ILE	0	0.052	0.025	35.806	0.157	0.157	0.000	0.000	0.000	0.000
201	B	262	PHE	0	-0.016	-0.010	30.299	0.226	0.226	0.000	0.000	0.000	0.000
202	B	263	LEU	0	0.036	0.008	34.572	0.201	0.201	0.000	0.000	0.000	0.000
203	B	264	GLU	-1	-0.990	-0.997	37.024	8.165	8.165	0.000	0.000	0.000	0.000
204	B	265	LYS	1	0.860	0.934	31.885	-9.471	-9.471	0.000	0.000	0.000	0.000
205	B	266	LEU	0	0.066	0.035	30.955	0.115	0.115	0.000	0.000	0.000	0.000
206	B	267	LYS	1	0.895	0.954	33.468	-8.146	-8.146	0.000	0.000	0.000	0.000
207	B	268	ARG	1	0.799	0.897	32.126	-9.622	-9.622	0.000	0.000	0.000	0.000
208	B	269	ASP	-1	-0.726	-0.845	29.940	10.481	10.481	0.000	0.000	0.000	0.000
209	B	270	VAL	0	0.018	0.007	31.081	0.276	0.276	0.000	0.000	0.000	0.000
210	B	271	GLU	-1	-0.902	-0.956	32.659	8.599	8.599	0.000	0.000	0.000	0.000
211	B	272	PHE	0	-0.052	-0.020	27.797	0.014	0.014	0.000	0.000	0.000	0.000
212	B	273	LEU	0	-0.011	-0.006	27.023	0.100	0.100	0.000	0.000	0.000	0.000
213	B	274	VAL	0	0.011	0.016	30.416	0.117	0.117	0.000	0.000	0.000	0.000
214	B	275	GLN	0	-0.024	-0.014	33.420	-0.028	-0.028	0.000	0.000	0.000	0.000
215	B	276	LEU	0	-0.062	-0.016	28.181	-0.058	-0.058	0.000	0.000	0.000	0.000
216	B	277	LYS	1	0.886	0.946	29.949	-10.279	-10.279	0.000	0.000	0.000	0.000
217	B	278	ILE	0	0.019	0.000	25.450	0.125	0.125	0.000	0.000	0.000	0.000
218	B	279	MET	0	-0.026	-0.036	27.318	-0.408	-0.408	0.000	0.000	0.000	0.000
219	B	280	ASP	-1	-0.884	-0.946	26.219	11.669	11.669	0.000	0.000	0.000	0.000
220	B	281	TYR	0	0.032	0.004	24.626	0.392	0.392	0.000	0.000	0.000	0.000
221	B	282	SER	0	-0.038	-0.043	23.385	-0.529	-0.529	0.000	0.000	0.000	0.000
222	B	283	LEU	0	-0.049	-0.016	24.832	0.270	0.270	0.000	0.000	0.000	0.000
223	B	284	LEU	0	0.001	0.009	20.107	0.007	0.007	0.000	0.000	0.000	0.000
224	B	285	LEU	0	0.006	-0.005	24.036	-0.410	-0.410	0.000	0.000	0.000	0.000
225	B	286	GLY	0	0.039	0.005	24.505	0.475	0.475	0.000	0.000	0.000	0.000
226	B	287	ILE	0	-0.033	-0.006	25.349	-0.381	-0.381	0.000	0.000	0.000	0.000
227	B	288	HIS	1	0.900	0.952	26.077	-10.948	-10.948	0.000	0.000	0.000	0.000
228	B	289	ASP	-1	-0.879	-0.922	28.212	9.900	9.900	0.000	0.000	0.000	0.000
229	B	290	ILE	0	0.002	-0.003	30.388	0.129	0.129	0.000	0.000	0.000	0.000
230	B	366	GLU	-1	-0.775	-0.865	32.473	9.411	9.411	0.000	0.000	0.000	0.000
231	B	367	VAL	0	-0.010	0.012	29.024	-0.102	-0.102	0.000	0.000	0.000	0.000
232	B	368	TYR	0	-0.021	-0.048	29.083	0.182	0.182	0.000	0.000	0.000	0.000
233	B	369	PHE	0	-0.016	-0.017	24.601	0.036	0.036	0.000	0.000	0.000	0.000
234	B	370	MET	0	-0.026	-0.014	25.753	0.164	0.164	0.000	0.000	0.000	0.000
235	B	371	GLY	0	0.044	0.020	25.325	-0.273	-0.273	0.000	0.000	0.000	0.000
236	B	372	LEU	0	-0.029	-0.011	24.844	0.184	0.184	0.000	0.000	0.000	0.000
237	B	373	ILE	0	0.015	-0.017	19.221	0.295	0.295	0.000	0.000	0.000	0.000
238	B	374	ASP	-1	-0.896	-0.927	19.961	15.854	15.854	0.000	0.000	0.000	0.000
239	B	375	ILE	0	-0.020	0.010	21.410	-0.294	-0.294	0.000	0.000	0.000	0.000
240	B	376	LEU	0	-0.025	-0.007	17.628	1.230	1.230	0.000	0.000	0.000	0.000
241	B	404	HIS	0	0.002	-0.011	36.120	0.234	0.234	0.000	0.000	0.000	0.000
242	B	405	PRO	0	0.027	0.016	32.303	-0.091	-0.091	0.000	0.000	0.000	0.000
243	B	406	GLU	-1	-0.913	-0.939	34.333	8.164	8.164	0.000	0.000	0.000	0.000
244	B	407	GLN	0	0.002	-0.015	37.539	0.064	0.064	0.000	0.000	0.000	0.000
245	B	408	TYR	0	-0.031	-0.007	29.063	-0.195	-0.195	0.000	0.000	0.000	0.000
246	B	409	ALA	0	0.067	0.032	33.872	0.044	0.044	0.000	0.000	0.000	0.000
247	B	410	LYS	1	0.955	0.976	34.840	-7.541	-7.541	0.000	0.000	0.000	0.000
248	B	411	ARG	1	0.955	0.977	35.764	-8.723	-8.723	0.000	0.000	0.000	0.000
249	B	412	PHE	0	0.024	0.021	28.826	-0.026	-0.026	0.000	0.000	0.000	0.000
250	B	413	LEU	0	0.009	-0.005	33.903	0.022	0.022	0.000	0.000	0.000	0.000
251	B	414	ASP	-1	-0.963	-0.958	35.904	7.778	7.778	0.000	0.000	0.000	0.000
252	B	415	PHE	0	0.003	-0.008	31.924	-0.018	-0.018	0.000	0.000	0.000	0.000
253	B	416	ILE	0	-0.060	-0.028	31.110	0.019	0.019	0.000	0.000	0.000	0.000
254	B	417	THR	0	-0.102	-0.045	34.326	-0.177	-0.177	0.000	0.000	0.000	0.000

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