FMO DATABASE

FMODB ID: YVRZ2

Calculation Name: 2GK9-C-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: C

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3493792.419827
FMO2-HF: Nuclear repulsion	3389141.411009
FMO2-HF: Total energy	-104651.008818
FMO2-MP2: Total energy	-104955.222905

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(C:45:ASP)

Summations of interaction energy for fragment #1(C: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.
-7.447	-0.32799999999994	21.506	-12.947	-15.678	0.129

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.776 / 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	C	47	LEU	0	0.030	0.016	2.373	-26.247	-18.927	2.219	-4.451	-5.088	0.046
4	C	48	VAL	0	0.039	0.013	1.757	-27.629	-33.144	18.198	-6.312	-6.371	0.077
5	C	49	GLY	0	0.014	-0.010	2.707	-21.178	-18.497	0.511	-0.831	-2.361	0.018
6	C	50	VAL	0	-0.029	-0.017	3.341	-8.602	-8.256	0.023	-0.001	-0.368	-0.001
7	C	51	PHE	0	0.038	0.020	6.240	-5.978	-5.978	0.000	0.000	0.000	0.000
8	C	52	LEU	0	-0.010	0.003	5.714	-4.444	-4.444	0.000	0.000	0.000	0.000
9	C	53	TRP	0	-0.026	-0.019	7.271	-3.505	-3.505	0.000	0.000	0.000	0.000
10	C	54	GLY	0	-0.011	-0.023	8.964	-2.428	-2.428	0.000	0.000	0.000	0.000
11	C	55	VAL	0	-0.008	-0.009	11.238	-2.087	-2.087	0.000	0.000	0.000	0.000
12	C	56	ALA	0	0.060	0.039	12.238	-1.711	-1.711	0.000	0.000	0.000	0.000
13	C	57	HIS	0	-0.053	-0.020	13.352	-0.518	-0.518	0.000	0.000	0.000	0.000
14	C	58	SER	0	-0.042	-0.031	15.207	-1.101	-1.101	0.000	0.000	0.000	0.000
15	C	59	ILE	0	0.003	-0.005	16.634	-1.011	-1.011	0.000	0.000	0.000	0.000
16	C	60	ASN	0	-0.029	-0.032	16.949	-0.227	-0.227	0.000	0.000	0.000	0.000
17	C	61	GLU	-1	-0.877	-0.930	19.280	12.933	12.933	0.000	0.000	0.000	0.000
18	C	62	LEU	0	0.024	0.009	20.918	-0.809	-0.809	0.000	0.000	0.000	0.000
19	C	63	SER	0	-0.089	-0.040	22.393	-0.595	-0.595	0.000	0.000	0.000	0.000
20	C	64	GLN	0	-0.086	-0.036	24.214	-0.673	-0.673	0.000	0.000	0.000	0.000
21	C	65	VAL	0	0.001	0.006	25.687	-0.322	-0.322	0.000	0.000	0.000	0.000
22	C	66	PRO	0	-0.009	0.014	28.011	0.172	0.172	0.000	0.000	0.000	0.000
23	C	67	PRO	0	0.028	0.010	29.355	0.082	0.082	0.000	0.000	0.000	0.000
24	C	68	PRO	0	-0.013	0.006	30.321	-0.335	-0.335	0.000	0.000	0.000	0.000
25	C	69	VAL	0	0.011	-0.004	33.509	0.046	0.046	0.000	0.000	0.000	0.000
26	C	70	MET	0	-0.040	-0.020	36.048	-0.088	-0.088	0.000	0.000	0.000	0.000
27	C	71	LEU	0	0.003	0.011	29.859	0.107	0.107	0.000	0.000	0.000	0.000
28	C	72	LEU	0	-0.006	-0.014	33.185	-0.320	-0.320	0.000	0.000	0.000	0.000
29	C	73	PRO	0	0.060	0.016	32.331	0.328	0.328	0.000	0.000	0.000	0.000
30	C	74	ASP	-1	-0.848	-0.913	31.207	9.795	9.795	0.000	0.000	0.000	0.000
31	C	75	ASP	-1	-0.813	-0.896	28.964	10.588	10.588	0.000	0.000	0.000	0.000
32	C	76	PHE	0	-0.015	-0.041	27.329	0.502	0.502	0.000	0.000	0.000	0.000
33	C	77	LYS	1	0.767	0.879	27.010	-9.314	-9.314	0.000	0.000	0.000	0.000
34	C	78	ALA	0	0.027	0.029	25.872	0.086	0.086	0.000	0.000	0.000	0.000
35	C	79	SER	0	-0.029	-0.037	21.938	0.737	0.737	0.000	0.000	0.000	0.000
36	C	80	SER	0	0.029	0.019	19.913	-0.454	-0.454	0.000	0.000	0.000	0.000
37	C	81	LYS	1	0.908	0.972	18.029	-13.502	-13.502	0.000	0.000	0.000	0.000
38	C	82	ILE	0	0.046	0.037	15.026	-0.743	-0.743	0.000	0.000	0.000	0.000
39	C	83	LYS	1	0.863	0.910	15.749	-14.247	-14.247	0.000	0.000	0.000	0.000
40	C	84	VAL	0	0.035	0.035	13.663	-1.036	-1.036	0.000	0.000	0.000	0.000
41	C	85	ASN	0	-0.013	-0.005	14.735	0.648	0.648	0.000	0.000	0.000	0.000
42	C	86	ASN	0	0.007	0.015	12.386	-1.834	-1.834	0.000	0.000	0.000	0.000
43	C	87	HIS	0	0.019	-0.005	15.270	1.170	1.170	0.000	0.000	0.000	0.000
44	C	88	LEU	0	-0.071	-0.039	16.474	-0.218	-0.218	0.000	0.000	0.000	0.000
45	C	89	PHE	0	0.053	0.017	15.049	-0.472	-0.472	0.000	0.000	0.000	0.000
46	C	90	HIS	0	0.013	0.012	8.113	0.862	0.862	0.000	0.000	0.000	0.000
47	C	91	ARG	1	0.941	0.963	9.265	-19.269	-19.269	0.000	0.000	0.000	0.000
48	C	92	GLU	-1	-0.864	-0.898	7.262	28.243	28.243	0.000	0.000	0.000	0.000
49	C	93	ASN	0	-0.029	-0.031	2.595	3.985	4.870	0.229	-0.326	-0.788	0.000
50	C	94	LEU	0	-0.008	-0.002	2.778	1.580	2.982	0.326	-1.026	-0.702	-0.011
51	C	95	PRO	0	0.008	0.011	5.302	-3.297	-3.297	0.000	0.000	0.000	0.000
52	C	96	SER	0	-0.009	-0.010	8.157	-1.087	-1.087	0.000	0.000	0.000	0.000
53	C	97	HIS	0	-0.037	-0.026	11.483	-2.718	-2.718	0.000	0.000	0.000	0.000
54	C	98	PHE	0	0.021	0.039	9.740	1.781	1.781	0.000	0.000	0.000	0.000
55	C	99	LYS	1	0.889	0.918	11.419	-20.520	-20.520	0.000	0.000	0.000	0.000
56	C	100	PHE	0	0.072	0.055	10.404	1.865	1.865	0.000	0.000	0.000	0.000
57	C	101	LYS	1	0.902	0.936	13.558	-17.495	-17.495	0.000	0.000	0.000	0.000
58	C	102	GLU	-1	-0.833	-0.906	15.682	17.434	17.434	0.000	0.000	0.000	0.000
59	C	103	TYR	0	-0.019	-0.019	16.464	-1.270	-1.270	0.000	0.000	0.000	0.000
60	C	104	CYS	0	-0.052	0.003	20.407	-0.237	-0.237	0.000	0.000	0.000	0.000
61	C	105	PRO	0	0.048	0.025	21.039	-0.191	-0.191	0.000	0.000	0.000	0.000
62	C	106	GLN	0	0.060	0.019	22.514	0.124	0.124	0.000	0.000	0.000	0.000
63	C	107	VAL	0	0.001	0.015	25.305	-0.260	-0.260	0.000	0.000	0.000	0.000
64	C	108	PHE	0	-0.002	-0.007	21.236	-0.253	-0.253	0.000	0.000	0.000	0.000
65	C	109	ARG	1	0.875	0.922	23.288	-11.647	-11.647	0.000	0.000	0.000	0.000
66	C	110	ASN	0	0.001	0.003	24.162	-0.380	-0.380	0.000	0.000	0.000	0.000
67	C	111	LEU	0	-0.024	-0.009	24.161	-0.364	-0.364	0.000	0.000	0.000	0.000
68	C	112	ARG	1	0.811	0.895	20.127	-14.965	-14.965	0.000	0.000	0.000	0.000
69	C	113	ASP	-1	-0.815	-0.884	24.877	9.907	9.907	0.000	0.000	0.000	0.000
70	C	114	ARG	1	0.904	0.951	28.259	-10.063	-10.063	0.000	0.000	0.000	0.000
71	C	115	PHE	0	-0.126	-0.049	25.119	-0.338	-0.338	0.000	0.000	0.000	0.000
72	C	116	GLY	0	0.035	0.020	27.081	0.219	0.219	0.000	0.000	0.000	0.000
73	C	117	ILE	0	-0.101	-0.065	21.741	0.239	0.239	0.000	0.000	0.000	0.000
74	C	118	ASP	-1	-0.818	-0.907	24.453	11.973	11.973	0.000	0.000	0.000	0.000
75	C	119	ASP	-1	-0.748	-0.864	21.640	14.349	14.349	0.000	0.000	0.000	0.000
76	C	120	GLN	0	-0.059	-0.024	19.213	0.704	0.704	0.000	0.000	0.000	0.000
77	C	121	ASP	-1	-0.893	-0.942	20.204	13.362	13.362	0.000	0.000	0.000	0.000
78	C	122	TYR	0	0.015	-0.016	16.669	1.043	1.043	0.000	0.000	0.000	0.000
79	C	123	LEU	0	-0.002	0.011	14.327	1.164	1.164	0.000	0.000	0.000	0.000
80	C	124	VAL	0	0.000	0.011	14.467	1.477	1.477	0.000	0.000	0.000	0.000
81	C	125	SER	0	-0.078	-0.054	15.672	0.312	0.312	0.000	0.000	0.000	0.000
82	C	126	LEU	0	-0.073	-0.048	10.169	0.505	0.505	0.000	0.000	0.000	0.000
83	C	127	THR	0	-0.038	-0.049	10.058	1.853	1.853	0.000	0.000	0.000	0.000
84	C	128	ARG	1	0.883	0.969	10.148	-15.277	-15.277	0.000	0.000	0.000	0.000
85	C	129	ASN	0	-0.039	-0.036	11.117	-1.350	-1.350	0.000	0.000	0.000	0.000
86	C	130	PRO	0	0.031	0.021	6.329	-0.214	-0.214	0.000	0.000	0.000	0.000
87	C	131	PRO	0	0.011	0.011	6.731	-2.466	-2.466	0.000	0.000	0.000	0.000
88	C	132	SER	0	-0.069	-0.047	8.587	1.782	1.782	0.000	0.000	0.000	0.000
89	C	133	GLU	-1	-0.861	-0.923	7.499	36.939	36.939	0.000	0.000	0.000	0.000
90	C	134	SER	0	-0.023	-0.036	10.031	-3.271	-3.271	0.000	0.000	0.000	0.000
91	C	135	GLU	-1	-0.815	-0.898	11.803	25.074	25.074	0.000	0.000	0.000	0.000
92	C	136	GLY	0	0.009	0.015	13.541	-1.404	-1.404	0.000	0.000	0.000	0.000
93	C	137	SER	0	-0.085	-0.054	17.188	-1.398	-1.398	0.000	0.000	0.000	0.000
94	C	138	ASP	-1	-0.887	-0.933	19.105	16.168	16.168	0.000	0.000	0.000	0.000
95	C	139	GLY	0	0.003	0.006	16.165	-0.134	-0.134	0.000	0.000	0.000	0.000
96	C	140	ARG	1	0.844	0.921	6.374	-40.022	-40.022	0.000	0.000	0.000	0.000
97	C	141	PHE	0	-0.077	-0.044	11.348	1.823	1.823	0.000	0.000	0.000	0.000
98	C	142	LEU	0	0.008	0.009	7.499	1.687	1.687	0.000	0.000	0.000	0.000
99	C	143	ILE	0	-0.009	0.003	11.619	-0.765	-0.765	0.000	0.000	0.000	0.000
100	C	144	SER	0	0.064	0.041	11.879	1.167	1.167	0.000	0.000	0.000	0.000
101	C	145	TYR	0	0.008	-0.001	12.222	-0.837	-0.837	0.000	0.000	0.000	0.000
102	C	146	ASP	-1	-0.811	-0.871	13.659	15.578	15.578	0.000	0.000	0.000	0.000
103	C	147	ARG	1	0.858	0.923	16.010	-16.765	-16.765	0.000	0.000	0.000	0.000
104	C	148	THR	0	0.001	0.008	17.779	-0.533	-0.533	0.000	0.000	0.000	0.000
105	C	149	LEU	0	0.003	0.005	15.516	-0.615	-0.615	0.000	0.000	0.000	0.000
106	C	150	VAL	0	0.003	-0.003	15.144	0.904	0.904	0.000	0.000	0.000	0.000
107	C	151	ILE	0	0.014	0.002	10.565	-0.822	-0.822	0.000	0.000	0.000	0.000
108	C	152	LYS	1	0.861	0.934	12.113	-16.133	-16.133	0.000	0.000	0.000	0.000
109	C	153	GLU	-1	-0.908	-0.971	9.355	32.537	32.537	0.000	0.000	0.000	0.000
110	C	154	VAL	0	-0.061	-0.029	12.297	-1.626	-1.626	0.000	0.000	0.000	0.000
111	C	155	SER	0	0.015	-0.030	14.449	0.957	0.957	0.000	0.000	0.000	0.000
112	C	156	SER	0	0.013	-0.018	16.978	0.327	0.327	0.000	0.000	0.000	0.000
113	C	157	GLU	-1	-0.922	-0.964	18.269	12.682	12.682	0.000	0.000	0.000	0.000
114	C	158	ASP	-1	-0.748	-0.837	18.591	15.849	15.849	0.000	0.000	0.000	0.000
115	C	159	ILE	0	-0.020	-0.021	16.120	-0.295	-0.295	0.000	0.000	0.000	0.000
116	C	160	ALA	0	-0.006	0.002	19.983	-0.545	-0.545	0.000	0.000	0.000	0.000
117	C	161	ASP	-1	-0.843	-0.923	23.539	12.086	12.086	0.000	0.000	0.000	0.000
118	C	162	MET	0	-0.041	-0.027	20.321	-0.614	-0.614	0.000	0.000	0.000	0.000
119	C	163	HIS	0	-0.026	-0.025	21.911	0.053	0.053	0.000	0.000	0.000	0.000
120	C	164	SER	0	-0.107	-0.044	24.955	-0.647	-0.647	0.000	0.000	0.000	0.000
121	C	165	ASN	0	-0.054	-0.038	26.662	-0.624	-0.624	0.000	0.000	0.000	0.000
122	C	166	LEU	0	0.020	0.034	24.382	-0.308	-0.308	0.000	0.000	0.000	0.000
123	C	167	SER	0	-0.035	-0.026	27.557	-0.196	-0.196	0.000	0.000	0.000	0.000
124	C	168	ASN	0	0.026	0.003	30.754	-0.304	-0.304	0.000	0.000	0.000	0.000
125	C	169	TYR	0	0.024	-0.012	25.860	-0.172	-0.172	0.000	0.000	0.000	0.000
126	C	170	HIS	0	0.023	0.014	29.309	-0.114	-0.114	0.000	0.000	0.000	0.000
127	C	171	GLN	0	0.003	-0.016	30.745	-0.355	-0.355	0.000	0.000	0.000	0.000
128	C	172	TYR	0	-0.063	-0.062	32.431	-0.490	-0.490	0.000	0.000	0.000	0.000
129	C	173	ILE	0	0.030	0.022	27.939	-0.207	-0.207	0.000	0.000	0.000	0.000
130	C	174	VAL	0	-0.024	0.001	32.450	-0.127	-0.127	0.000	0.000	0.000	0.000
131	C	175	LYS	1	0.944	0.975	35.261	-8.349	-8.349	0.000	0.000	0.000	0.000
132	C	176	CYS	0	-0.096	-0.010	34.020	-0.236	-0.236	0.000	0.000	0.000	0.000
133	C	177	HIS	0	-0.046	-0.043	35.130	-0.085	-0.085	0.000	0.000	0.000	0.000
134	C	178	GLY	0	0.052	0.057	30.914	0.091	0.091	0.000	0.000	0.000	0.000
135	C	179	ASN	0	-0.052	-0.043	30.974	0.061	0.061	0.000	0.000	0.000	0.000
136	C	180	THR	0	0.003	-0.017	30.584	-0.229	-0.229	0.000	0.000	0.000	0.000
137	C	181	LEU	0	-0.032	-0.012	30.414	0.286	0.286	0.000	0.000	0.000	0.000
138	C	182	LEU	0	0.000	0.013	28.383	0.283	0.283	0.000	0.000	0.000	0.000
139	C	183	PRO	0	0.042	0.025	22.955	0.006	0.006	0.000	0.000	0.000	0.000
140	C	184	GLN	0	0.019	0.035	24.470	0.055	0.055	0.000	0.000	0.000	0.000
141	C	185	PHE	0	-0.004	-0.013	20.842	0.561	0.561	0.000	0.000	0.000	0.000
142	C	186	LEU	0	-0.003	0.000	18.982	-0.535	-0.535	0.000	0.000	0.000	0.000
143	C	187	GLY	0	0.053	0.018	17.448	-0.418	-0.418	0.000	0.000	0.000	0.000
144	C	188	MET	0	-0.005	0.018	16.017	0.538	0.538	0.000	0.000	0.000	0.000
145	C	189	TYR	0	-0.016	-0.010	12.648	-0.474	-0.474	0.000	0.000	0.000	0.000
146	C	190	ARG	1	0.856	0.917	12.737	-19.965	-19.965	0.000	0.000	0.000	0.000
147	C	191	VAL	0	-0.019	0.007	6.854	-1.973	-1.973	0.000	0.000	0.000	0.000
148	C	192	SER	0	-0.051	-0.053	9.821	0.425	0.425	0.000	0.000	0.000	0.000
149	C	193	VAL	0	-0.012	-0.021	6.479	-0.629	-0.629	0.000	0.000	0.000	0.000
150	C	194	ASP	-1	-0.903	-0.932	9.743	24.048	24.048	0.000	0.000	0.000	0.000
151	C	195	ASN	0	-0.116	-0.072	12.190	-1.730	-1.730	0.000	0.000	0.000	0.000
152	C	196	GLU	-1	-0.899	-0.939	10.461	25.560	25.560	0.000	0.000	0.000	0.000
153	C	197	ASP	-1	-0.897	-0.925	10.248	23.939	23.939	0.000	0.000	0.000	0.000
154	C	198	SER	0	0.042	0.037	8.398	0.052	0.052	0.000	0.000	0.000	0.000
155	C	199	TYR	0	-0.039	-0.029	10.510	-0.524	-0.524	0.000	0.000	0.000	0.000
156	C	200	MET	0	0.012	0.027	7.211	1.657	1.657	0.000	0.000	0.000	0.000
157	C	201	LEU	0	0.010	-0.004	12.075	-1.508	-1.508	0.000	0.000	0.000	0.000
158	C	202	VAL	0	-0.001	0.009	13.922	0.933	0.933	0.000	0.000	0.000	0.000
159	C	203	MET	0	0.004	-0.004	16.194	-1.523	-1.523	0.000	0.000	0.000	0.000
160	C	204	ARG	1	0.882	0.928	18.703	-11.975	-11.975	0.000	0.000	0.000	0.000
161	C	205	ASN	0	-0.007	-0.010	19.497	-0.085	-0.085	0.000	0.000	0.000	0.000
162	C	206	MET	0	-0.001	0.002	21.159	-0.402	-0.402	0.000	0.000	0.000	0.000
163	C	207	PHE	0	-0.021	-0.019	22.822	-0.575	-0.575	0.000	0.000	0.000	0.000
164	C	208	SER	0	0.043	0.032	24.401	-0.008	-0.008	0.000	0.000	0.000	0.000
165	C	209	HIS	0	0.030	0.014	21.380	0.361	0.361	0.000	0.000	0.000	0.000
166	C	210	ARG	1	0.921	0.958	22.068	-10.806	-10.806	0.000	0.000	0.000	0.000
167	C	211	LEU	0	-0.033	-0.013	24.641	0.068	0.068	0.000	0.000	0.000	0.000
168	C	212	PRO	0	-0.005	0.019	24.007	0.254	0.254	0.000	0.000	0.000	0.000
169	C	213	VAL	0	-0.014	-0.007	24.962	-0.500	-0.500	0.000	0.000	0.000	0.000
170	C	214	HIS	0	-0.044	-0.027	26.421	0.045	0.045	0.000	0.000	0.000	0.000
171	C	215	ARG	1	0.888	0.940	28.764	-9.553	-9.553	0.000	0.000	0.000	0.000
172	C	216	LYS	1	0.971	0.979	22.449	-14.010	-14.010	0.000	0.000	0.000	0.000
173	C	217	TYR	0	-0.050	-0.018	28.757	0.004	0.004	0.000	0.000	0.000	0.000
174	C	218	ASP	-1	-0.832	-0.909	27.099	11.399	11.399	0.000	0.000	0.000	0.000
175	C	239	THR	0	0.003	-0.031	23.380	0.027	0.027	0.000	0.000	0.000	0.000
176	C	240	LEU	0	-0.019	0.002	26.245	-0.057	-0.057	0.000	0.000	0.000	0.000
177	C	241	ARG	1	1.035	1.030	27.223	-11.447	-11.447	0.000	0.000	0.000	0.000
178	C	242	ASP	-1	-0.823	-0.926	31.275	9.175	9.175	0.000	0.000	0.000	0.000
179	C	243	MET	0	-0.050	-0.007	34.638	-0.183	-0.183	0.000	0.000	0.000	0.000
180	C	244	ASP	-1	-0.943	-0.962	32.286	9.872	9.872	0.000	0.000	0.000	0.000
181	C	245	PHE	0	0.008	-0.002	33.768	-0.028	-0.028	0.000	0.000	0.000	0.000
182	C	246	LEU	0	0.017	-0.003	35.866	-0.144	-0.144	0.000	0.000	0.000	0.000
183	C	247	ASN	0	0.059	0.050	37.180	-0.113	-0.113	0.000	0.000	0.000	0.000
184	C	248	LYS	1	0.766	0.889	34.718	-9.343	-9.343	0.000	0.000	0.000	0.000
185	C	249	ASN	0	-0.033	-0.023	40.186	-0.048	-0.048	0.000	0.000	0.000	0.000
186	C	250	GLN	0	0.007	0.006	35.781	0.212	0.212	0.000	0.000	0.000	0.000
187	C	251	LYS	1	0.873	0.926	38.409	-8.645	-8.645	0.000	0.000	0.000	0.000
188	C	252	VAL	0	0.009	0.002	38.839	0.223	0.223	0.000	0.000	0.000	0.000
189	C	253	TYR	0	-0.007	-0.022	40.701	-0.158	-0.158	0.000	0.000	0.000	0.000
190	C	254	ILE	0	-0.014	-0.002	37.086	0.129	0.129	0.000	0.000	0.000	0.000
191	C	255	GLY	0	0.023	0.009	41.338	-0.084	-0.084	0.000	0.000	0.000	0.000
192	C	256	GLU	-1	-0.909	-0.936	43.915	6.733	6.733	0.000	0.000	0.000	0.000
193	C	257	GLU	-1	-0.863	-0.927	45.382	6.810	6.810	0.000	0.000	0.000	0.000
194	C	258	GLU	-1	-0.843	-0.926	40.152	7.652	7.652	0.000	0.000	0.000	0.000
195	C	259	LYS	1	0.938	0.973	39.569	-7.839	-7.839	0.000	0.000	0.000	0.000
196	C	260	LYS	1	0.833	0.903	41.374	-6.689	-6.689	0.000	0.000	0.000	0.000
197	C	261	ILE	0	0.048	0.025	39.636	0.010	0.010	0.000	0.000	0.000	0.000
198	C	262	PHE	0	-0.054	-0.035	33.518	0.133	0.133	0.000	0.000	0.000	0.000
199	C	263	LEU	0	0.011	-0.010	37.790	0.210	0.210	0.000	0.000	0.000	0.000
200	C	264	GLU	-1	-0.937	-0.958	40.334	7.507	7.507	0.000	0.000	0.000	0.000
201	C	265	LYS	1	0.784	0.888	34.026	-9.247	-9.247	0.000	0.000	0.000	0.000
202	C	266	LEU	0	0.066	0.051	35.369	0.087	0.087	0.000	0.000	0.000	0.000
203	C	267	LYS	1	0.887	0.924	36.583	-7.412	-7.412	0.000	0.000	0.000	0.000
204	C	268	ARG	1	0.951	0.950	36.242	-8.606	-8.606	0.000	0.000	0.000	0.000
205	C	269	ASP	-1	-0.760	-0.847	33.409	9.708	9.708	0.000	0.000	0.000	0.000
206	C	270	VAL	0	-0.023	-0.005	34.716	0.187	0.187	0.000	0.000	0.000	0.000
207	C	271	GLU	-1	-0.830	-0.916	36.412	7.700	7.700	0.000	0.000	0.000	0.000
208	C	272	PHE	0	0.007	0.006	30.970	-0.029	-0.029	0.000	0.000	0.000	0.000
209	C	273	LEU	0	0.051	0.026	31.814	0.029	0.029	0.000	0.000	0.000	0.000
210	C	274	VAL	0	0.051	0.038	33.738	0.001	0.001	0.000	0.000	0.000	0.000
211	C	275	GLN	0	-0.103	-0.034	36.960	-0.045	-0.045	0.000	0.000	0.000	0.000
212	C	276	LEU	0	-0.071	-0.023	31.700	-0.090	-0.090	0.000	0.000	0.000	0.000
213	C	277	LYS	1	0.813	0.885	34.424	-8.471	-8.471	0.000	0.000	0.000	0.000
214	C	278	ILE	0	-0.031	-0.019	29.619	0.010	0.010	0.000	0.000	0.000	0.000
215	C	279	MET	0	0.007	-0.006	30.299	-0.467	-0.467	0.000	0.000	0.000	0.000
216	C	280	ASP	-1	-0.952	-0.975	31.717	10.017	10.017	0.000	0.000	0.000	0.000
217	C	281	TYR	0	0.063	0.043	29.382	0.262	0.262	0.000	0.000	0.000	0.000
218	C	282	SER	0	0.003	-0.004	28.016	-0.416	-0.416	0.000	0.000	0.000	0.000
219	C	283	LEU	0	-0.046	-0.034	29.129	0.154	0.154	0.000	0.000	0.000	0.000
220	C	284	LEU	0	0.012	0.033	23.775	-0.146	-0.146	0.000	0.000	0.000	0.000
221	C	285	LEU	0	0.012	0.010	27.978	-0.131	-0.131	0.000	0.000	0.000	0.000
222	C	286	GLY	0	0.003	-0.007	28.168	0.196	0.196	0.000	0.000	0.000	0.000
223	C	287	ILE	0	-0.005	-0.017	29.102	-0.231	-0.231	0.000	0.000	0.000	0.000
224	C	288	HIS	0	0.023	0.007	29.395	0.223	0.223	0.000	0.000	0.000	0.000
225	C	289	ASP	-1	-0.870	-0.910	31.259	8.757	8.757	0.000	0.000	0.000	0.000
226	C	290	ILE	0	-0.055	-0.025	32.902	0.257	0.257	0.000	0.000	0.000	0.000
227	C	366	GLU	-1	-0.819	-0.912	34.937	8.799	8.799	0.000	0.000	0.000	0.000
228	C	367	VAL	0	-0.041	-0.018	31.324	-0.148	-0.148	0.000	0.000	0.000	0.000
229	C	368	TYR	0	-0.006	-0.019	32.140	0.163	0.163	0.000	0.000	0.000	0.000
230	C	369	PHE	0	-0.043	-0.025	27.546	0.031	0.031	0.000	0.000	0.000	0.000
231	C	370	MET	0	-0.001	-0.012	28.645	0.213	0.213	0.000	0.000	0.000	0.000
232	C	371	GLY	0	-0.004	0.003	28.465	-0.119	-0.119	0.000	0.000	0.000	0.000
233	C	372	LEU	0	-0.036	-0.031	28.439	0.132	0.132	0.000	0.000	0.000	0.000
234	C	373	ILE	0	-0.018	-0.031	23.824	0.340	0.340	0.000	0.000	0.000	0.000
235	C	374	ASP	-1	-0.939	-0.936	24.316	13.355	13.355	0.000	0.000	0.000	0.000
236	C	375	ILE	0	-0.014	-0.023	25.512	-0.469	-0.469	0.000	0.000	0.000	0.000
237	C	376	LEU	0	-0.025	-0.002	20.806	-0.287	-0.287	0.000	0.000	0.000	0.000
238	C	377	THR	0	-0.013	0.002	23.544	-0.434	-0.434	0.000	0.000	0.000	0.000
239	C	404	HIS	0	-0.014	-0.018	39.912	0.185	0.185	0.000	0.000	0.000	0.000
240	C	405	PRO	0	0.113	0.049	36.252	-0.116	-0.116	0.000	0.000	0.000	0.000
241	C	406	GLU	-1	-0.833	-0.911	38.176	7.351	7.351	0.000	0.000	0.000	0.000
242	C	407	GLN	0	-0.036	-0.016	41.317	-0.014	-0.014	0.000	0.000	0.000	0.000
243	C	408	TYR	0	-0.003	-0.021	33.235	-0.306	-0.306	0.000	0.000	0.000	0.000
244	C	409	ALA	0	0.067	0.043	38.081	0.071	0.071	0.000	0.000	0.000	0.000
245	C	410	LYS	1	0.787	0.883	39.034	-7.203	-7.203	0.000	0.000	0.000	0.000
246	C	411	ARG	1	0.898	0.951	39.840	-7.964	-7.964	0.000	0.000	0.000	0.000
247	C	412	PHE	0	0.050	0.025	33.533	0.094	0.094	0.000	0.000	0.000	0.000
248	C	413	LEU	0	0.025	0.013	38.186	-0.043	-0.043	0.000	0.000	0.000	0.000
249	C	414	ASP	-1	-0.966	-0.983	39.763	7.220	7.220	0.000	0.000	0.000	0.000
250	C	415	PHE	0	0.021	0.022	36.813	-0.065	-0.065	0.000	0.000	0.000	0.000
251	C	416	ILE	0	-0.048	-0.019	35.014	0.007	0.007	0.000	0.000	0.000	0.000
252	C	417	THR	0	-0.133	-0.049	39.283	-0.162	-0.162	0.000	0.000	0.000	0.000

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