FMO DATABASE

FMODB ID: NNL9Q

Calculation Name: 2GK9-A-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: A

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	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3534182.390917
FMO2-HF: Nuclear repulsion	3428909.040535
FMO2-HF: Total energy	-105273.350382
FMO2-MP2: Total energy	-105580.257085

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(A:45:ASP)

Summations of interaction energy for fragment #1(A: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.
45.899	51.128	0.889	-2.511	-3.607	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.906 / q_NPA : -0.970

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	A	47	LEU	0	0.055	0.028	3.879	-7.442	-5.609	-0.018	-0.820	-0.994	0.002
4	A	48	VAL	0	0.107	0.045	2.534	-11.394	-8.742	0.813	-1.370	-2.094	0.011
5	A	49	GLY	0	0.038	-0.011	2.752	-7.478	-6.923	0.094	-0.288	-0.362	-0.001
6	A	50	VAL	0	-0.019	-0.017	4.250	-5.602	-5.413	0.000	-0.033	-0.157	0.000
7	A	51	PHE	0	-0.080	-0.031	6.512	-4.359	-4.359	0.000	0.000	0.000	0.000
8	A	52	LEU	0	0.018	0.035	5.274	-3.100	-3.100	0.000	0.000	0.000	0.000
9	A	53	TRP	0	0.037	0.024	8.901	-2.533	-2.533	0.000	0.000	0.000	0.000
10	A	54	GLY	0	0.030	-0.016	10.956	-1.743	-1.743	0.000	0.000	0.000	0.000
11	A	55	VAL	0	0.028	0.032	11.256	-1.531	-1.531	0.000	0.000	0.000	0.000
12	A	56	ALA	0	0.058	0.038	13.000	-1.321	-1.321	0.000	0.000	0.000	0.000
13	A	57	HIS	0	0.029	0.025	14.687	-1.006	-1.006	0.000	0.000	0.000	0.000
14	A	58	SER	0	-0.015	-0.032	16.331	-0.910	-0.910	0.000	0.000	0.000	0.000
15	A	59	ILE	0	-0.068	0.008	16.023	-0.919	-0.919	0.000	0.000	0.000	0.000
16	A	60	ASN	0	-0.060	-0.057	17.680	0.024	0.024	0.000	0.000	0.000	0.000
17	A	61	GLU	-1	-0.904	-0.945	20.276	12.346	12.346	0.000	0.000	0.000	0.000
18	A	62	LEU	0	-0.049	-0.046	21.826	-0.742	-0.742	0.000	0.000	0.000	0.000
19	A	63	SER	0	-0.153	-0.060	23.399	-0.735	-0.735	0.000	0.000	0.000	0.000
20	A	64	GLN	0	-0.001	-0.009	23.728	-0.448	-0.448	0.000	0.000	0.000	0.000
21	A	65	VAL	0	-0.015	0.010	27.166	-0.467	-0.467	0.000	0.000	0.000	0.000
22	A	66	PRO	0	-0.009	0.000	29.009	0.154	0.154	0.000	0.000	0.000	0.000
23	A	67	PRO	0	0.005	-0.002	30.022	0.033	0.033	0.000	0.000	0.000	0.000
24	A	68	PRO	0	0.010	0.012	30.923	-0.313	-0.313	0.000	0.000	0.000	0.000
25	A	69	VAL	0	0.013	0.007	34.054	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	70	MET	0	-0.051	-0.041	36.188	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	71	LEU	0	0.000	0.038	29.592	0.010	0.010	0.000	0.000	0.000	0.000
28	A	72	LEU	0	0.028	0.016	33.714	-0.211	-0.211	0.000	0.000	0.000	0.000
29	A	73	PRO	0	0.064	0.021	33.203	0.301	0.301	0.000	0.000	0.000	0.000
30	A	74	ASP	-1	-0.914	-1.007	32.727	9.127	9.127	0.000	0.000	0.000	0.000
31	A	75	ASP	-1	-0.812	-0.904	29.718	10.322	10.322	0.000	0.000	0.000	0.000
32	A	76	PHE	0	-0.065	-0.044	28.353	0.458	0.458	0.000	0.000	0.000	0.000
33	A	77	LYS	1	0.836	0.963	28.381	-8.972	-8.972	0.000	0.000	0.000	0.000
34	A	78	ALA	0	-0.010	0.017	27.157	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	79	SER	0	-0.060	-0.048	22.631	0.573	0.573	0.000	0.000	0.000	0.000
36	A	80	SER	0	0.032	-0.024	20.481	-0.397	-0.397	0.000	0.000	0.000	0.000
37	A	81	LYS	1	0.907	0.986	19.370	-13.342	-13.342	0.000	0.000	0.000	0.000
38	A	82	ILE	0	0.026	0.029	17.145	-0.676	-0.676	0.000	0.000	0.000	0.000
39	A	83	LYS	1	0.853	0.932	17.191	-13.912	-13.912	0.000	0.000	0.000	0.000
40	A	84	VAL	0	0.034	0.029	15.179	-0.923	-0.923	0.000	0.000	0.000	0.000
41	A	85	ASN	0	-0.014	0.001	16.292	1.348	1.348	0.000	0.000	0.000	0.000
42	A	86	ASN	0	0.015	0.026	16.411	-1.162	-1.162	0.000	0.000	0.000	0.000
43	A	87	HIS	0	0.005	-0.004	17.516	0.873	0.873	0.000	0.000	0.000	0.000
44	A	88	LEU	0	-0.012	-0.006	18.151	-0.413	-0.413	0.000	0.000	0.000	0.000
45	A	89	PHE	0	-0.012	0.000	15.568	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	90	HIS	0	0.094	0.011	10.981	0.586	0.586	0.000	0.000	0.000	0.000
47	A	91	ARG	1	0.879	0.909	10.667	-20.421	-20.421	0.000	0.000	0.000	0.000
48	A	92	GLU	-1	-0.960	-0.929	8.583	24.322	24.322	0.000	0.000	0.000	0.000
49	A	93	ASN	0	0.020	0.013	5.115	0.236	0.236	0.000	0.000	0.000	0.000
50	A	94	LEU	0	-0.008	0.013	5.228	3.400	3.400	0.000	0.000	0.000	0.000
51	A	95	PRO	0	0.000	0.008	6.540	-2.351	-2.351	0.000	0.000	0.000	0.000
52	A	96	SER	0	0.020	0.000	9.329	-1.531	-1.531	0.000	0.000	0.000	0.000
53	A	97	HIS	0	-0.064	-0.066	12.585	-2.145	-2.145	0.000	0.000	0.000	0.000
54	A	98	PHE	0	0.015	0.040	10.753	0.516	0.516	0.000	0.000	0.000	0.000
55	A	99	LYS	1	0.921	0.936	12.776	-18.690	-18.690	0.000	0.000	0.000	0.000
56	A	100	PHE	0	0.068	0.060	11.824	1.246	1.246	0.000	0.000	0.000	0.000
57	A	101	LYS	1	0.899	0.952	14.747	-15.914	-15.914	0.000	0.000	0.000	0.000
58	A	102	GLU	-1	-0.783	-0.887	16.605	16.165	16.165	0.000	0.000	0.000	0.000
59	A	103	TYR	0	-0.022	-0.035	17.673	-1.169	-1.169	0.000	0.000	0.000	0.000
60	A	104	CYS	0	-0.031	0.004	21.123	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	105	PRO	0	0.068	0.031	22.406	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	106	GLN	0	0.079	0.033	23.426	0.225	0.225	0.000	0.000	0.000	0.000
63	A	107	VAL	0	0.065	0.012	26.194	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	108	PHE	0	0.019	0.013	21.682	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	109	ARG	1	0.887	0.924	23.711	-11.253	-11.253	0.000	0.000	0.000	0.000
66	A	110	ASN	0	-0.023	-0.011	24.777	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	111	LEU	0	-0.045	-0.046	25.001	-0.267	-0.267	0.000	0.000	0.000	0.000
68	A	112	ARG	1	0.850	0.937	20.037	-13.924	-13.924	0.000	0.000	0.000	0.000
69	A	113	ASP	-1	-0.919	-0.949	24.510	10.203	10.203	0.000	0.000	0.000	0.000
70	A	114	ARG	1	0.901	0.960	27.454	-9.803	-9.803	0.000	0.000	0.000	0.000
71	A	115	PHE	0	-0.046	-0.019	24.862	-0.232	-0.232	0.000	0.000	0.000	0.000
72	A	116	GLY	0	-0.033	-0.008	26.557	0.183	0.183	0.000	0.000	0.000	0.000
73	A	117	ILE	0	-0.035	-0.041	20.906	0.389	0.389	0.000	0.000	0.000	0.000
74	A	118	ASP	-1	-0.837	-0.913	23.883	11.896	11.896	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.790	-0.893	21.153	13.752	13.752	0.000	0.000	0.000	0.000
76	A	120	GLN	0	0.026	0.009	19.728	1.222	1.222	0.000	0.000	0.000	0.000
77	A	121	ASP	-1	-0.857	-0.923	19.360	13.763	13.763	0.000	0.000	0.000	0.000
78	A	122	TYR	0	-0.074	-0.086	16.077	1.110	1.110	0.000	0.000	0.000	0.000
79	A	123	LEU	0	-0.012	0.014	14.920	1.218	1.218	0.000	0.000	0.000	0.000
80	A	124	VAL	0	-0.057	-0.030	14.832	1.490	1.490	0.000	0.000	0.000	0.000
81	A	125	SER	0	0.004	-0.021	14.852	1.358	1.358	0.000	0.000	0.000	0.000
82	A	126	LEU	0	-0.022	0.001	10.563	1.361	1.361	0.000	0.000	0.000	0.000
83	A	127	THR	0	-0.044	-0.061	10.126	1.978	1.978	0.000	0.000	0.000	0.000
84	A	128	ARG	1	0.880	0.970	10.524	-15.700	-15.700	0.000	0.000	0.000	0.000
85	A	129	ASN	0	-0.060	-0.037	10.767	-1.223	-1.223	0.000	0.000	0.000	0.000
86	A	130	PRO	0	-0.004	-0.001	5.658	0.250	0.250	0.000	0.000	0.000	0.000
87	A	131	PRO	0	0.020	0.022	5.732	-2.738	-2.738	0.000	0.000	0.000	0.000
88	A	132	SER	0	-0.015	0.000	6.190	4.993	4.993	0.000	0.000	0.000	0.000
89	A	133	GLU	-1	-0.891	-0.940	6.755	31.659	31.659	0.000	0.000	0.000	0.000
90	A	134	SER	0	-0.050	-0.035	8.594	-3.008	-3.008	0.000	0.000	0.000	0.000
91	A	135	GLU	-1	-0.903	-0.957	12.172	19.242	19.242	0.000	0.000	0.000	0.000
92	A	136	GLY	0	-0.030	-0.031	13.620	-1.712	-1.712	0.000	0.000	0.000	0.000
93	A	137	SER	0	-0.064	-0.055	12.612	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	138	ASP	-1	-0.793	-0.863	9.718	24.683	24.683	0.000	0.000	0.000	0.000
95	A	139	GLY	0	0.044	0.048	6.555	2.897	2.897	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.811	0.882	7.356	-24.024	-24.024	0.000	0.000	0.000	0.000
97	A	141	PHE	0	-0.091	-0.037	9.976	0.403	0.403	0.000	0.000	0.000	0.000
98	A	142	LEU	0	0.021	-0.024	5.812	-0.135	-0.135	0.000	0.000	0.000	0.000
99	A	143	ILE	0	-0.010	0.027	9.278	-1.581	-1.581	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.025	0.005	10.890	1.209	1.209	0.000	0.000	0.000	0.000
101	A	145	TYR	0	0.042	0.007	10.896	-0.779	-0.779	0.000	0.000	0.000	0.000
102	A	146	ASP	-1	-0.906	-0.957	12.712	15.060	15.060	0.000	0.000	0.000	0.000
103	A	147	ARG	1	0.907	0.962	15.042	-17.867	-17.867	0.000	0.000	0.000	0.000
104	A	148	THR	0	0.032	0.030	16.587	-0.432	-0.432	0.000	0.000	0.000	0.000
105	A	149	LEU	0	-0.008	-0.008	15.309	-0.754	-0.754	0.000	0.000	0.000	0.000
106	A	150	VAL	0	-0.025	-0.009	14.136	1.166	1.166	0.000	0.000	0.000	0.000
107	A	151	ILE	0	0.024	0.021	9.456	-1.664	-1.664	0.000	0.000	0.000	0.000
108	A	152	LYS	1	0.922	0.993	11.614	-16.415	-16.415	0.000	0.000	0.000	0.000
109	A	153	GLU	-1	-0.862	-0.933	10.521	28.205	28.205	0.000	0.000	0.000	0.000
110	A	154	VAL	0	-0.099	-0.059	12.867	-1.446	-1.446	0.000	0.000	0.000	0.000
111	A	155	SER	0	0.026	0.011	15.988	0.666	0.666	0.000	0.000	0.000	0.000
112	A	156	SER	0	-0.009	-0.014	17.821	-0.546	-0.546	0.000	0.000	0.000	0.000
113	A	157	GLU	-1	-0.889	-0.958	19.738	11.968	11.968	0.000	0.000	0.000	0.000
114	A	158	ASP	-1	-0.781	-0.906	19.160	15.815	15.815	0.000	0.000	0.000	0.000
115	A	159	ILE	0	-0.056	-0.036	17.689	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	160	ALA	0	0.009	0.013	21.605	-0.501	-0.501	0.000	0.000	0.000	0.000
117	A	161	ASP	-1	-0.823	-0.911	25.073	11.726	11.726	0.000	0.000	0.000	0.000
118	A	162	MET	0	-0.031	0.018	21.823	-0.672	-0.672	0.000	0.000	0.000	0.000
119	A	163	HIS	0	-0.066	-0.033	22.538	-0.265	-0.265	0.000	0.000	0.000	0.000
120	A	164	SER	0	-0.060	-0.042	26.854	-0.495	-0.495	0.000	0.000	0.000	0.000
121	A	165	ASN	0	-0.067	-0.062	26.704	-0.181	-0.181	0.000	0.000	0.000	0.000
122	A	166	LEU	0	0.060	0.037	24.862	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	167	SER	0	-0.006	-0.008	28.256	-0.307	-0.307	0.000	0.000	0.000	0.000
124	A	168	ASN	0	0.031	-0.002	31.883	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	169	TYR	0	-0.002	0.006	26.502	-0.204	-0.204	0.000	0.000	0.000	0.000
126	A	170	HIS	0	-0.017	-0.012	29.534	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	171	GLN	0	0.013	-0.024	31.007	-0.259	-0.259	0.000	0.000	0.000	0.000
128	A	172	TYR	0	-0.029	-0.006	32.552	-0.380	-0.380	0.000	0.000	0.000	0.000
129	A	173	ILE	0	0.034	0.020	29.233	-0.270	-0.270	0.000	0.000	0.000	0.000
130	A	174	VAL	0	-0.033	0.005	32.621	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	175	LYS	1	0.924	0.981	34.915	-7.817	-7.817	0.000	0.000	0.000	0.000
132	A	176	CYS	0	-0.124	-0.019	33.833	-0.121	-0.121	0.000	0.000	0.000	0.000
133	A	177	HIS	0	0.006	-0.006	34.986	0.175	0.175	0.000	0.000	0.000	0.000
134	A	178	GLY	0	0.012	-0.011	30.852	0.135	0.135	0.000	0.000	0.000	0.000
135	A	179	ASN	0	-0.024	-0.033	30.504	0.464	0.464	0.000	0.000	0.000	0.000
136	A	180	THR	0	-0.030	0.001	30.599	-0.235	-0.235	0.000	0.000	0.000	0.000
137	A	181	LEU	0	-0.102	-0.026	29.953	0.235	0.235	0.000	0.000	0.000	0.000
138	A	182	LEU	0	0.033	0.016	28.091	0.128	0.128	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.025	0.019	22.683	0.118	0.118	0.000	0.000	0.000	0.000
140	A	184	GLN	0	0.011	0.008	23.083	-0.460	-0.460	0.000	0.000	0.000	0.000
141	A	185	PHE	0	0.028	-0.003	21.065	0.833	0.833	0.000	0.000	0.000	0.000
142	A	186	LEU	0	0.007	0.020	19.037	-0.505	-0.505	0.000	0.000	0.000	0.000
143	A	187	GLY	0	0.017	0.015	17.882	-0.266	-0.266	0.000	0.000	0.000	0.000
144	A	188	MET	0	0.006	0.022	17.242	0.298	0.298	0.000	0.000	0.000	0.000
145	A	189	TYR	0	0.002	0.007	13.613	-0.432	-0.432	0.000	0.000	0.000	0.000
146	A	190	ARG	1	0.865	0.946	14.120	-17.589	-17.589	0.000	0.000	0.000	0.000
147	A	191	VAL	0	0.005	0.002	8.727	-1.642	-1.642	0.000	0.000	0.000	0.000
148	A	192	SER	0	-0.025	-0.015	11.260	1.092	1.092	0.000	0.000	0.000	0.000
149	A	193	VAL	0	-0.014	-0.009	7.488	-1.311	-1.311	0.000	0.000	0.000	0.000
150	A	194	ASP	-1	-0.913	-0.950	10.562	23.846	23.846	0.000	0.000	0.000	0.000
151	A	195	ASN	0	-0.134	-0.074	12.303	-1.605	-1.605	0.000	0.000	0.000	0.000
152	A	196	GLU	-1	-0.862	-0.922	11.270	24.720	24.720	0.000	0.000	0.000	0.000
153	A	197	ASP	-1	-1.004	-1.015	12.325	19.591	19.591	0.000	0.000	0.000	0.000
154	A	198	SER	0	0.056	0.041	10.425	0.954	0.954	0.000	0.000	0.000	0.000
155	A	199	TYR	0	-0.044	-0.022	12.328	-0.695	-0.695	0.000	0.000	0.000	0.000
156	A	200	MET	0	0.038	0.025	8.077	0.082	0.082	0.000	0.000	0.000	0.000
157	A	201	LEU	0	-0.012	-0.021	13.113	-1.591	-1.591	0.000	0.000	0.000	0.000
158	A	202	VAL	0	0.004	0.006	13.699	0.650	0.650	0.000	0.000	0.000	0.000
159	A	203	MET	0	-0.060	-0.031	15.760	-1.351	-1.351	0.000	0.000	0.000	0.000
160	A	204	ARG	1	0.951	0.980	17.760	-12.203	-12.203	0.000	0.000	0.000	0.000
161	A	205	ASN	0	-0.032	-0.029	17.869	-0.174	-0.174	0.000	0.000	0.000	0.000
162	A	206	MET	0	-0.009	0.000	19.538	-0.509	-0.509	0.000	0.000	0.000	0.000
163	A	207	PHE	0	-0.068	-0.025	20.299	-0.662	-0.662	0.000	0.000	0.000	0.000
164	A	208	SER	0	0.051	0.022	22.148	0.066	0.066	0.000	0.000	0.000	0.000
165	A	209	HIS	0	0.023	0.017	19.780	0.240	0.240	0.000	0.000	0.000	0.000
166	A	210	ARG	1	0.894	0.947	20.856	-12.077	-12.077	0.000	0.000	0.000	0.000
167	A	211	LEU	0	-0.012	-0.019	23.766	0.083	0.083	0.000	0.000	0.000	0.000
168	A	212	PRO	0	-0.018	0.012	22.743	0.368	0.368	0.000	0.000	0.000	0.000
169	A	213	VAL	0	0.007	-0.008	22.332	-0.537	-0.537	0.000	0.000	0.000	0.000
170	A	214	HIS	0	0.036	0.016	24.321	0.291	0.291	0.000	0.000	0.000	0.000
171	A	215	ARG	1	0.865	0.913	26.792	-10.191	-10.191	0.000	0.000	0.000	0.000
172	A	216	LYS	1	1.030	0.998	20.735	-14.855	-14.855	0.000	0.000	0.000	0.000
173	A	217	TYR	0	-0.042	-0.004	26.602	-0.119	-0.119	0.000	0.000	0.000	0.000
174	A	218	ASP	-1	-0.901	-0.957	26.175	12.535	12.535	0.000	0.000	0.000	0.000
175	A	219	LEU	0	0.608	0.404	28.220	-0.412	-0.412	0.000	0.000	0.000	0.000
176	A	220	LYS	1	0.955	0.978	29.460	-10.725	-10.725	0.000	0.000	0.000	0.000
177	A	221	GLY	0	0.012	0.010	32.894	-0.271	-0.271	0.000	0.000	0.000	0.000
178	A	239	THR	0	0.002	-0.011	22.694	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	240	LEU	0	-0.006	0.001	25.129	-0.246	-0.246	0.000	0.000	0.000	0.000
180	A	241	ARG	1	1.051	1.026	26.077	-11.627	-11.627	0.000	0.000	0.000	0.000
181	A	242	ASP	-1	-0.905	-0.981	30.115	9.153	9.153	0.000	0.000	0.000	0.000
182	A	243	MET	0	0.009	0.018	33.311	-0.135	-0.135	0.000	0.000	0.000	0.000
183	A	244	ASP	-1	-0.973	-0.976	32.464	9.732	9.732	0.000	0.000	0.000	0.000
184	A	245	PHE	0	-0.066	-0.048	31.989	0.005	0.005	0.000	0.000	0.000	0.000
185	A	246	LEU	0	0.000	0.009	35.358	-0.181	-0.181	0.000	0.000	0.000	0.000
186	A	247	ASN	0	0.033	0.029	37.435	0.116	0.116	0.000	0.000	0.000	0.000
187	A	248	LYS	1	0.899	0.941	32.405	-9.866	-9.866	0.000	0.000	0.000	0.000
188	A	249	ASN	0	-0.050	-0.021	38.026	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	250	GLN	0	-0.580	-0.410	34.314	0.178	0.178	0.000	0.000	0.000	0.000
190	A	251	LYS	1	0.981	0.989	36.906	-8.362	-8.362	0.000	0.000	0.000	0.000
191	A	252	VAL	0	0.001	0.009	37.795	0.181	0.181	0.000	0.000	0.000	0.000
192	A	253	TYR	0	-0.042	-0.049	39.837	-0.275	-0.275	0.000	0.000	0.000	0.000
193	A	254	ILE	0	0.015	0.025	38.175	0.127	0.127	0.000	0.000	0.000	0.000
194	A	255	GLY	0	-0.005	0.010	41.088	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	256	GLU	-1	-0.921	-0.971	41.200	7.325	7.325	0.000	0.000	0.000	0.000
196	A	257	GLU	-1	-0.948	-0.973	35.809	8.738	8.738	0.000	0.000	0.000	0.000
197	A	258	GLU	-1	-0.844	-0.900	39.050	7.426	7.426	0.000	0.000	0.000	0.000
198	A	259	LYS	1	0.989	0.983	39.774	-7.739	-7.739	0.000	0.000	0.000	0.000
199	A	260	LYS	1	0.919	0.930	40.519	-6.804	-6.804	0.000	0.000	0.000	0.000
200	A	261	ILE	0	0.064	0.044	37.669	0.057	0.057	0.000	0.000	0.000	0.000
201	A	262	PHE	0	0.012	0.009	33.134	0.118	0.118	0.000	0.000	0.000	0.000
202	A	263	LEU	0	-0.010	-0.016	36.841	0.151	0.151	0.000	0.000	0.000	0.000
203	A	264	GLU	-1	-0.953	-0.983	39.475	7.638	7.638	0.000	0.000	0.000	0.000
204	A	265	LYS	1	0.817	0.908	32.600	-9.664	-9.664	0.000	0.000	0.000	0.000
205	A	266	LEU	0	0.058	0.041	34.297	0.056	0.056	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.951	0.968	36.064	-7.423	-7.423	0.000	0.000	0.000	0.000
207	A	268	ARG	1	0.935	0.979	36.535	-8.648	-8.648	0.000	0.000	0.000	0.000
208	A	269	ASP	-1	-0.723	-0.888	33.176	9.689	9.689	0.000	0.000	0.000	0.000
209	A	270	VAL	0	0.021	0.028	34.258	0.104	0.104	0.000	0.000	0.000	0.000
210	A	271	GLU	-1	-0.947	-0.962	35.706	7.695	7.695	0.000	0.000	0.000	0.000
211	A	272	PHE	0	0.018	-0.039	31.316	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	273	LEU	0	-0.079	-0.033	30.127	0.067	0.067	0.000	0.000	0.000	0.000
213	A	274	VAL	0	0.006	-0.001	33.870	0.087	0.087	0.000	0.000	0.000	0.000
214	A	275	GLN	0	0.013	0.036	36.772	0.037	0.037	0.000	0.000	0.000	0.000
215	A	276	LEU	0	-0.059	-0.021	31.824	-0.107	-0.107	0.000	0.000	0.000	0.000
216	A	277	LYS	1	0.838	0.904	34.693	-8.412	-8.412	0.000	0.000	0.000	0.000
217	A	278	ILE	0	-0.048	-0.021	30.081	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	279	MET	0	-0.010	0.005	30.705	-0.146	-0.146	0.000	0.000	0.000	0.000
219	A	280	ASP	-1	-0.861	-0.964	29.779	10.844	10.844	0.000	0.000	0.000	0.000
220	A	281	TYR	0	0.044	0.005	28.903	0.156	0.156	0.000	0.000	0.000	0.000
221	A	282	SER	0	-0.026	-0.006	27.128	-0.340	-0.340	0.000	0.000	0.000	0.000
222	A	283	LEU	0	0.012	0.007	29.219	0.008	0.008	0.000	0.000	0.000	0.000
223	A	284	LEU	0	-0.032	-0.008	22.972	0.020	0.020	0.000	0.000	0.000	0.000
224	A	285	LEU	0	-0.028	0.009	26.985	-0.343	-0.343	0.000	0.000	0.000	0.000
225	A	286	GLY	0	0.045	0.022	26.618	0.513	0.513	0.000	0.000	0.000	0.000
226	A	287	ILE	0	-0.070	-0.023	27.253	-0.504	-0.504	0.000	0.000	0.000	0.000
227	A	288	HIS	0	0.024	0.036	27.530	0.312	0.312	0.000	0.000	0.000	0.000
228	A	289	ASP	-1	-0.947	-0.978	29.251	9.773	9.773	0.000	0.000	0.000	0.000
229	A	290	ILE	0	-0.002	0.008	30.405	0.167	0.167	0.000	0.000	0.000	0.000
230	A	366	GLU	-1	-0.964	-0.995	35.075	8.258	8.258	0.000	0.000	0.000	0.000
231	A	367	VAL	0	-0.005	0.006	29.546	0.066	0.066	0.000	0.000	0.000	0.000
232	A	368	TYR	0	0.007	-0.020	30.328	0.153	0.153	0.000	0.000	0.000	0.000
233	A	369	PHE	0	-0.032	-0.009	25.519	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	370	MET	0	0.015	-0.009	27.541	0.259	0.259	0.000	0.000	0.000	0.000
235	A	371	GLY	0	0.011	-0.006	28.477	-0.181	-0.181	0.000	0.000	0.000	0.000
236	A	372	LEU	0	-0.005	-0.001	27.868	0.204	0.204	0.000	0.000	0.000	0.000
237	A	373	ILE	0	0.020	-0.001	23.114	0.276	0.276	0.000	0.000	0.000	0.000
238	A	374	ASP	-1	-0.921	-0.933	24.159	13.402	13.402	0.000	0.000	0.000	0.000
239	A	375	ILE	0	-0.057	-0.026	25.758	-0.567	-0.567	0.000	0.000	0.000	0.000
240	A	376	LEU	0	0.000	0.003	24.356	-0.191	-0.191	0.000	0.000	0.000	0.000
241	A	404	HIS	0	-0.014	-0.044	38.910	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	405	PRO	0	0.018	0.024	37.742	0.010	0.010	0.000	0.000	0.000	0.000
243	A	406	GLU	-1	-0.864	-0.939	38.820	7.559	7.559	0.000	0.000	0.000	0.000
244	A	407	GLN	0	-0.052	-0.013	41.038	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	408	TYR	0	-0.095	-0.047	32.584	-0.221	-0.221	0.000	0.000	0.000	0.000
246	A	409	ALA	0	0.101	0.067	37.666	0.128	0.128	0.000	0.000	0.000	0.000
247	A	410	LYS	1	0.935	0.959	38.704	-7.004	-7.004	0.000	0.000	0.000	0.000
248	A	411	ARG	1	0.960	0.969	38.935	-8.101	-8.101	0.000	0.000	0.000	0.000
249	A	412	PHE	0	0.097	0.054	32.936	0.024	0.024	0.000	0.000	0.000	0.000
250	A	413	LEU	0	0.006	-0.027	37.454	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	414	ASP	-1	-0.971	-0.979	38.927	7.370	7.370	0.000	0.000	0.000	0.000
252	A	415	PHE	0	0.030	0.012	35.458	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	416	ILE	0	-0.163	-0.038	34.449	0.103	0.103	0.000	0.000	0.000	0.000
254	A	417	THR	0	-0.108	-0.039	37.370	-0.119	-0.119	0.000	0.000	0.000	0.000

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