FMO DATABASE

FMODB ID: 4JYJN

Calculation Name: 2GK9-D-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: D

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3538897.807206
FMO2-HF: Nuclear repulsion	3433615.209208
FMO2-HF: Total energy	-105282.597998
FMO2-MP2: Total energy	-105588.351749

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(D:45:ASP)

Summations of interaction energy for fragment #1(D: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.
-32.487	-26.59	19.885	-12.563	-13.218	0.143

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.786 / q_NPA : -0.905

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	D	47	LEU	0	-0.007	0.014	2.012	-30.080	-25.396	8.015	-6.077	-6.623	0.070
4	D	48	VAL	0	0.049	0.002	1.848	-34.402	-34.743	11.830	-5.594	-5.894	0.066
5	D	49	GLY	0	0.017	0.016	3.750	-14.394	-13.626	0.035	-0.444	-0.358	0.004
6	D	50	VAL	0	-0.038	-0.039	5.903	-7.351	-7.351	0.000	0.000	0.000	0.000
7	D	51	PHE	0	0.000	-0.003	6.487	-5.688	-5.688	0.000	0.000	0.000	0.000
8	D	52	LEU	0	-0.007	0.003	6.994	-4.521	-4.521	0.000	0.000	0.000	0.000
9	D	53	TRP	0	0.009	0.000	9.875	-2.963	-2.963	0.000	0.000	0.000	0.000
10	D	54	GLY	0	0.036	0.003	11.250	-2.302	-2.302	0.000	0.000	0.000	0.000
11	D	55	VAL	0	-0.011	0.013	11.944	-2.217	-2.217	0.000	0.000	0.000	0.000
12	D	56	ALA	0	0.019	0.003	13.864	-1.608	-1.608	0.000	0.000	0.000	0.000
13	D	57	HIS	0	-0.076	-0.039	15.714	-0.511	-0.511	0.000	0.000	0.000	0.000
14	D	58	SER	0	-0.037	-0.045	16.107	-1.277	-1.277	0.000	0.000	0.000	0.000
15	D	59	ILE	0	0.019	0.017	17.053	-1.085	-1.085	0.000	0.000	0.000	0.000
16	D	60	ASN	0	-0.024	-0.009	19.680	-0.366	-0.366	0.000	0.000	0.000	0.000
17	D	61	GLU	-1	-0.827	-0.904	21.439	13.244	13.244	0.000	0.000	0.000	0.000
18	D	62	LEU	0	-0.075	-0.034	21.122	-0.777	-0.777	0.000	0.000	0.000	0.000
19	D	63	SER	0	-0.100	-0.067	24.026	-0.672	-0.672	0.000	0.000	0.000	0.000
20	D	64	GLN	0	-0.025	-0.008	25.771	-0.897	-0.897	0.000	0.000	0.000	0.000
21	D	65	VAL	0	-0.027	0.000	26.965	-0.434	-0.434	0.000	0.000	0.000	0.000
22	D	66	PRO	0	0.024	0.022	29.156	0.159	0.159	0.000	0.000	0.000	0.000
23	D	67	PRO	0	0.033	0.022	29.549	0.185	0.185	0.000	0.000	0.000	0.000
24	D	68	PRO	0	-0.017	-0.004	30.368	-0.360	-0.360	0.000	0.000	0.000	0.000
25	D	69	VAL	0	0.009	-0.011	33.120	0.117	0.117	0.000	0.000	0.000	0.000
26	D	70	MET	0	-0.056	-0.030	35.370	-0.139	-0.139	0.000	0.000	0.000	0.000
27	D	71	LEU	0	-0.001	0.018	29.350	0.046	0.046	0.000	0.000	0.000	0.000
28	D	72	LEU	0	0.029	0.007	32.748	-0.300	-0.300	0.000	0.000	0.000	0.000
29	D	73	PRO	0	0.015	-0.015	32.232	0.333	0.333	0.000	0.000	0.000	0.000
30	D	74	ASP	-1	-0.821	-0.909	31.333	9.916	9.916	0.000	0.000	0.000	0.000
31	D	75	ASP	-1	-0.807	-0.900	28.675	10.904	10.904	0.000	0.000	0.000	0.000
32	D	76	PHE	0	-0.019	-0.032	26.980	0.526	0.526	0.000	0.000	0.000	0.000
33	D	77	LYS	1	0.787	0.888	27.173	-9.592	-9.592	0.000	0.000	0.000	0.000
34	D	78	ALA	0	-0.022	0.011	26.045	0.342	0.342	0.000	0.000	0.000	0.000
35	D	79	SER	0	-0.057	-0.040	20.860	0.689	0.689	0.000	0.000	0.000	0.000
36	D	80	SER	0	0.016	0.025	20.015	-0.551	-0.551	0.000	0.000	0.000	0.000
37	D	81	LYS	1	0.958	0.961	18.252	-13.641	-13.641	0.000	0.000	0.000	0.000
38	D	82	ILE	0	0.022	0.024	16.377	-0.833	-0.833	0.000	0.000	0.000	0.000
39	D	83	LYS	1	0.883	0.933	16.378	-15.044	-15.044	0.000	0.000	0.000	0.000
40	D	84	VAL	0	0.015	0.019	14.567	-1.249	-1.249	0.000	0.000	0.000	0.000
41	D	85	ASN	0	-0.001	-0.003	15.477	0.884	0.884	0.000	0.000	0.000	0.000
42	D	86	ASN	0	0.029	0.032	14.575	-2.180	-2.180	0.000	0.000	0.000	0.000
43	D	87	HIS	0	0.058	0.010	17.397	1.288	1.288	0.000	0.000	0.000	0.000
44	D	88	LEU	0	-0.048	-0.028	19.586	-0.320	-0.320	0.000	0.000	0.000	0.000
45	D	89	PHE	0	0.037	0.029	18.426	-0.325	-0.325	0.000	0.000	0.000	0.000
46	D	90	HIS	0	0.015	-0.012	11.661	1.394	1.394	0.000	0.000	0.000	0.000
47	D	91	ARG	1	0.859	0.926	11.536	-19.805	-19.805	0.000	0.000	0.000	0.000
48	D	92	GLU	-1	-0.916	-0.936	10.846	22.064	22.064	0.000	0.000	0.000	0.000
49	D	93	ASN	0	-0.053	-0.028	6.259	3.791	3.791	0.000	0.000	0.000	0.000
50	D	94	LEU	0	0.003	0.021	6.969	3.746	3.746	0.000	0.000	0.000	0.000
51	D	95	PRO	0	0.042	0.016	7.442	-2.755	-2.755	0.000	0.000	0.000	0.000
52	D	96	SER	0	-0.009	-0.001	9.955	-2.466	-2.466	0.000	0.000	0.000	0.000
53	D	97	HIS	0	-0.010	-0.019	12.438	-2.882	-2.882	0.000	0.000	0.000	0.000
54	D	98	PHE	0	0.026	0.020	10.207	2.133	2.133	0.000	0.000	0.000	0.000
55	D	99	LYS	1	0.892	0.935	11.704	-23.128	-23.128	0.000	0.000	0.000	0.000
56	D	100	PHE	0	0.056	0.057	10.840	2.253	2.253	0.000	0.000	0.000	0.000
57	D	101	LYS	1	0.869	0.938	13.551	-18.598	-18.598	0.000	0.000	0.000	0.000
58	D	102	GLU	-1	-0.766	-0.857	14.895	17.940	17.940	0.000	0.000	0.000	0.000
59	D	103	TYR	0	-0.013	-0.027	16.419	-1.347	-1.347	0.000	0.000	0.000	0.000
60	D	104	CYS	0	0.005	0.025	19.964	-0.181	-0.181	0.000	0.000	0.000	0.000
61	D	105	PRO	0	-0.011	0.002	20.994	-0.296	-0.296	0.000	0.000	0.000	0.000
62	D	106	GLN	0	0.055	0.023	22.586	0.240	0.240	0.000	0.000	0.000	0.000
63	D	107	VAL	0	-0.005	0.005	25.119	-0.287	-0.287	0.000	0.000	0.000	0.000
64	D	108	PHE	0	0.008	-0.007	20.624	-0.141	-0.141	0.000	0.000	0.000	0.000
65	D	109	ARG	1	0.898	0.949	22.895	-11.954	-11.954	0.000	0.000	0.000	0.000
66	D	110	ASN	0	-0.027	-0.017	24.096	-0.465	-0.465	0.000	0.000	0.000	0.000
67	D	111	LEU	0	-0.014	-0.010	23.944	-0.446	-0.446	0.000	0.000	0.000	0.000
68	D	112	ARG	1	0.744	0.839	19.515	-15.479	-15.479	0.000	0.000	0.000	0.000
69	D	113	ASP	-1	-0.860	-0.927	24.395	10.016	10.016	0.000	0.000	0.000	0.000
70	D	114	ARG	1	0.824	0.917	28.121	-10.313	-10.313	0.000	0.000	0.000	0.000
71	D	115	PHE	0	-0.032	-0.009	24.315	-0.357	-0.357	0.000	0.000	0.000	0.000
72	D	116	GLY	0	0.000	0.010	27.015	0.103	0.103	0.000	0.000	0.000	0.000
73	D	117	ILE	0	-0.072	-0.045	21.746	0.177	0.177	0.000	0.000	0.000	0.000
74	D	118	ASP	-1	-0.809	-0.892	25.148	11.971	11.971	0.000	0.000	0.000	0.000
75	D	119	ASP	-1	-0.762	-0.876	22.118	14.714	14.714	0.000	0.000	0.000	0.000
76	D	120	GLN	0	-0.002	-0.006	21.162	1.047	1.047	0.000	0.000	0.000	0.000
77	D	121	ASP	-1	-0.881	-0.933	21.194	13.109	13.109	0.000	0.000	0.000	0.000
78	D	122	TYR	0	-0.020	-0.034	16.481	0.903	0.903	0.000	0.000	0.000	0.000
79	D	123	LEU	0	0.031	0.025	16.330	1.194	1.194	0.000	0.000	0.000	0.000
80	D	124	VAL	0	-0.012	0.002	16.292	1.270	1.270	0.000	0.000	0.000	0.000
81	D	125	SER	0	-0.035	-0.031	16.680	1.080	1.080	0.000	0.000	0.000	0.000
82	D	126	LEU	0	-0.033	-0.020	12.583	1.106	1.106	0.000	0.000	0.000	0.000
83	D	127	THR	0	-0.040	-0.032	11.816	1.636	1.636	0.000	0.000	0.000	0.000
84	D	128	ARG	1	0.869	0.950	12.471	-15.357	-15.357	0.000	0.000	0.000	0.000
85	D	129	ASN	0	-0.040	-0.034	11.984	-0.929	-0.929	0.000	0.000	0.000	0.000
86	D	130	PRO	0	0.016	0.021	6.925	0.706	0.706	0.000	0.000	0.000	0.000
87	D	131	PRO	0	0.014	0.019	6.732	-2.203	-2.203	0.000	0.000	0.000	0.000
88	D	132	SER	0	-0.052	-0.030	7.866	1.049	1.049	0.000	0.000	0.000	0.000
89	D	133	GLU	-1	-0.894	-0.944	6.369	41.630	41.630	0.000	0.000	0.000	0.000
90	D	134	SER	0	-0.048	-0.031	8.604	-3.304	-3.304	0.000	0.000	0.000	0.000
91	D	135	GLU	-1	-0.704	-0.842	11.376	23.109	23.109	0.000	0.000	0.000	0.000
92	D	136	GLY	0	-0.063	-0.021	13.995	-1.191	-1.191	0.000	0.000	0.000	0.000
93	D	137	SER	0	-0.127	-0.089	16.399	-1.390	-1.390	0.000	0.000	0.000	0.000
94	D	138	ASP	-1	-0.849	-0.913	15.973	18.594	18.594	0.000	0.000	0.000	0.000
95	D	139	GLY	0	0.003	0.014	13.277	-0.441	-0.441	0.000	0.000	0.000	0.000
96	D	140	ARG	1	0.801	0.847	3.632	-58.126	-57.340	0.005	-0.448	-0.343	0.003
97	D	141	PHE	0	-0.023	-0.005	9.579	1.038	1.038	0.000	0.000	0.000	0.000
98	D	142	LEU	0	0.029	0.010	5.328	2.169	2.169	0.000	0.000	0.000	0.000
99	D	143	ILE	0	-0.030	0.007	9.896	-1.819	-1.819	0.000	0.000	0.000	0.000
100	D	144	SER	0	0.045	0.027	11.477	1.487	1.487	0.000	0.000	0.000	0.000
101	D	145	TYR	0	0.004	-0.037	12.869	-1.407	-1.407	0.000	0.000	0.000	0.000
102	D	146	ASP	-1	-0.825	-0.860	14.156	14.130	14.130	0.000	0.000	0.000	0.000
103	D	147	ARG	1	0.807	0.894	16.166	-16.760	-16.760	0.000	0.000	0.000	0.000
104	D	148	THR	0	-0.032	-0.035	17.443	-0.074	-0.074	0.000	0.000	0.000	0.000
105	D	149	LEU	0	-0.031	-0.004	15.831	-0.584	-0.584	0.000	0.000	0.000	0.000
106	D	150	VAL	0	-0.025	-0.015	14.183	0.685	0.685	0.000	0.000	0.000	0.000
107	D	151	ILE	0	0.018	0.014	8.963	-0.952	-0.952	0.000	0.000	0.000	0.000
108	D	152	LYS	1	0.802	0.886	11.095	-20.728	-20.728	0.000	0.000	0.000	0.000
109	D	153	GLU	-1	-0.826	-0.877	6.694	43.029	43.029	0.000	0.000	0.000	0.000
110	D	154	VAL	0	-0.031	-0.018	10.294	-2.070	-2.070	0.000	0.000	0.000	0.000
111	D	155	SER	0	-0.011	-0.057	13.082	1.165	1.165	0.000	0.000	0.000	0.000
112	D	156	SER	0	-0.043	-0.050	15.637	-0.066	-0.066	0.000	0.000	0.000	0.000
113	D	157	GLU	-1	-0.862	-0.927	17.517	14.345	14.345	0.000	0.000	0.000	0.000
114	D	158	ASP	-1	-0.775	-0.838	17.121	17.218	17.218	0.000	0.000	0.000	0.000
115	D	159	ILE	0	-0.019	-0.013	15.185	-0.529	-0.529	0.000	0.000	0.000	0.000
116	D	160	ALA	0	-0.011	0.003	19.007	-0.673	-0.673	0.000	0.000	0.000	0.000
117	D	161	ASP	-1	-0.816	-0.907	22.392	11.629	11.629	0.000	0.000	0.000	0.000
118	D	162	MET	0	-0.066	-0.005	19.952	-0.425	-0.425	0.000	0.000	0.000	0.000
119	D	163	HIS	0	-0.021	-0.035	21.537	-0.014	-0.014	0.000	0.000	0.000	0.000
120	D	164	SER	0	-0.097	-0.056	24.214	-0.558	-0.558	0.000	0.000	0.000	0.000
121	D	165	ASN	0	0.003	-0.010	24.490	-0.639	-0.639	0.000	0.000	0.000	0.000
122	D	166	LEU	0	0.019	0.026	23.840	-0.413	-0.413	0.000	0.000	0.000	0.000
123	D	167	SER	0	-0.003	-0.008	26.607	-0.279	-0.279	0.000	0.000	0.000	0.000
124	D	168	ASN	0	-0.051	-0.031	30.215	-0.546	-0.546	0.000	0.000	0.000	0.000
125	D	169	TYR	0	0.030	0.003	24.303	-0.256	-0.256	0.000	0.000	0.000	0.000
126	D	170	HIS	0	0.068	0.026	28.613	-0.171	-0.171	0.000	0.000	0.000	0.000
127	D	171	GLN	0	-0.003	0.004	29.832	-0.277	-0.277	0.000	0.000	0.000	0.000
128	D	172	TYR	0	-0.006	-0.029	30.902	-0.470	-0.470	0.000	0.000	0.000	0.000
129	D	173	ILE	0	0.010	0.019	27.525	-0.254	-0.254	0.000	0.000	0.000	0.000
130	D	174	VAL	0	0.039	0.021	31.015	-0.188	-0.188	0.000	0.000	0.000	0.000
131	D	175	LYS	1	0.907	0.963	33.801	-8.217	-8.217	0.000	0.000	0.000	0.000
132	D	176	CYS	0	-0.096	-0.048	32.706	-0.173	-0.173	0.000	0.000	0.000	0.000
133	D	177	HIS	1	0.845	0.917	33.830	-8.732	-8.732	0.000	0.000	0.000	0.000
134	D	178	GLY	0	0.084	0.048	29.673	-0.014	-0.014	0.000	0.000	0.000	0.000
135	D	179	ASN	0	-0.045	-0.024	29.360	0.193	0.193	0.000	0.000	0.000	0.000
136	D	180	THR	0	-0.042	-0.051	28.318	-0.030	-0.030	0.000	0.000	0.000	0.000
137	D	181	LEU	0	-0.021	-0.009	28.881	0.262	0.262	0.000	0.000	0.000	0.000
138	D	182	LEU	0	-0.008	0.005	26.356	0.288	0.288	0.000	0.000	0.000	0.000
139	D	183	PRO	0	0.036	0.018	21.065	0.021	0.021	0.000	0.000	0.000	0.000
140	D	184	GLN	0	0.012	0.033	22.576	0.016	0.016	0.000	0.000	0.000	0.000
141	D	185	PHE	0	0.038	0.001	19.151	0.669	0.669	0.000	0.000	0.000	0.000
142	D	186	LEU	0	-0.007	-0.005	18.391	-0.700	-0.700	0.000	0.000	0.000	0.000
143	D	187	GLY	0	0.023	0.007	16.874	-0.316	-0.316	0.000	0.000	0.000	0.000
144	D	188	MET	0	-0.003	0.024	15.680	0.574	0.574	0.000	0.000	0.000	0.000
145	D	189	TYR	0	-0.018	-0.024	12.085	-0.666	-0.666	0.000	0.000	0.000	0.000
146	D	190	ARG	1	0.809	0.897	11.790	-21.318	-21.318	0.000	0.000	0.000	0.000
147	D	191	VAL	0	-0.010	0.008	6.640	-1.973	-1.973	0.000	0.000	0.000	0.000
148	D	192	SER	0	-0.045	-0.053	9.832	-0.288	-0.288	0.000	0.000	0.000	0.000
149	D	193	VAL	0	0.004	-0.010	5.873	-1.212	-1.212	0.000	0.000	0.000	0.000
150	D	194	ASP	-1	-0.913	-0.949	8.962	23.829	23.829	0.000	0.000	0.000	0.000
151	D	195	ASN	0	-0.119	-0.069	11.597	-1.743	-1.743	0.000	0.000	0.000	0.000
152	D	196	GLU	-1	-0.882	-0.914	6.960	39.393	39.393	0.000	0.000	0.000	0.000
153	D	197	ASP	-1	-0.849	-0.911	10.975	23.146	23.146	0.000	0.000	0.000	0.000
154	D	198	SER	0	0.027	0.017	8.160	0.415	0.415	0.000	0.000	0.000	0.000
155	D	199	TYR	0	0.009	0.000	10.240	-0.089	-0.089	0.000	0.000	0.000	0.000
156	D	200	MET	0	0.005	0.013	6.700	2.245	2.245	0.000	0.000	0.000	0.000
157	D	201	LEU	0	-0.021	0.003	11.277	-1.728	-1.728	0.000	0.000	0.000	0.000
158	D	202	VAL	0	0.019	0.006	12.522	1.115	1.115	0.000	0.000	0.000	0.000
159	D	203	MET	0	0.000	0.001	15.029	-1.611	-1.611	0.000	0.000	0.000	0.000
160	D	204	ARG	1	0.861	0.923	17.607	-11.915	-11.915	0.000	0.000	0.000	0.000
161	D	205	ASN	0	-0.041	-0.024	18.742	-0.176	-0.176	0.000	0.000	0.000	0.000
162	D	206	MET	0	-0.001	0.017	20.073	-0.656	-0.656	0.000	0.000	0.000	0.000
163	D	207	PHE	0	-0.025	-0.018	21.276	-0.685	-0.685	0.000	0.000	0.000	0.000
164	D	208	SER	0	0.007	0.025	22.420	0.297	0.297	0.000	0.000	0.000	0.000
165	D	209	HIS	0	0.101	0.048	20.715	0.329	0.329	0.000	0.000	0.000	0.000
166	D	210	ARG	1	0.925	0.969	21.476	-10.761	-10.761	0.000	0.000	0.000	0.000
167	D	211	LEU	0	-0.042	-0.026	24.337	-0.185	-0.185	0.000	0.000	0.000	0.000
168	D	212	PRO	0	0.010	0.012	23.585	0.315	0.315	0.000	0.000	0.000	0.000
169	D	213	VAL	0	-0.015	-0.019	23.727	-0.490	-0.490	0.000	0.000	0.000	0.000
170	D	214	HIS	0	-0.001	0.007	25.121	0.295	0.295	0.000	0.000	0.000	0.000
171	D	215	ARG	1	0.755	0.849	27.964	-9.439	-9.439	0.000	0.000	0.000	0.000
172	D	216	LYS	1	0.918	0.948	20.400	-14.620	-14.620	0.000	0.000	0.000	0.000
173	D	217	TYR	0	-0.003	0.005	26.890	0.000	0.000	0.000	0.000	0.000	0.000
174	D	218	ASP	-1	-0.803	-0.896	25.235	12.600	12.600	0.000	0.000	0.000	0.000
175	D	219	LEU	0	-0.037	-0.024	27.353	-0.309	-0.309	0.000	0.000	0.000	0.000
176	D	220	LYS	1	0.832	0.881	28.229	-10.447	-10.447	0.000	0.000	0.000	0.000
177	D	221	GLY	0	-0.062	-0.050	32.122	-0.431	-0.431	0.000	0.000	0.000	0.000
178	D	239	THR	0	-0.003	-0.007	22.431	0.098	0.098	0.000	0.000	0.000	0.000
179	D	240	LEU	0	0.033	0.029	24.889	0.121	0.121	0.000	0.000	0.000	0.000
180	D	241	ARG	1	0.851	0.895	24.716	-12.379	-12.379	0.000	0.000	0.000	0.000
181	D	242	ASP	-1	-0.783	-0.880	29.088	9.487	9.487	0.000	0.000	0.000	0.000
182	D	243	MET	0	-0.022	0.003	32.392	-0.394	-0.394	0.000	0.000	0.000	0.000
183	D	244	ASP	-1	-0.844	-0.914	32.743	8.935	8.935	0.000	0.000	0.000	0.000
184	D	245	PHE	0	0.006	-0.007	33.734	-0.018	-0.018	0.000	0.000	0.000	0.000
185	D	246	LEU	0	-0.005	0.013	35.127	-0.188	-0.188	0.000	0.000	0.000	0.000
186	D	247	ASN	0	-0.036	-0.037	37.399	-0.111	-0.111	0.000	0.000	0.000	0.000
187	D	248	LYS	1	0.825	0.915	34.662	-9.162	-9.162	0.000	0.000	0.000	0.000
188	D	249	ASN	0	-0.073	-0.026	38.990	-0.045	-0.045	0.000	0.000	0.000	0.000
189	D	250	GLN	0	0.048	0.028	32.995	-0.115	-0.115	0.000	0.000	0.000	0.000
190	D	251	LYS	1	0.966	0.976	37.790	-7.835	-7.835	0.000	0.000	0.000	0.000
191	D	252	VAL	0	0.064	0.043	38.157	0.182	0.182	0.000	0.000	0.000	0.000
192	D	253	TYR	0	-0.041	-0.016	40.298	0.019	0.019	0.000	0.000	0.000	0.000
193	D	254	ILE	0	-0.017	-0.013	36.906	0.135	0.135	0.000	0.000	0.000	0.000
194	D	255	GLY	0	0.043	0.022	40.370	-0.100	-0.100	0.000	0.000	0.000	0.000
195	D	256	GLU	-1	-0.964	-0.979	42.458	6.720	6.720	0.000	0.000	0.000	0.000
196	D	257	GLU	-1	-0.895	-0.940	43.742	7.013	7.013	0.000	0.000	0.000	0.000
197	D	258	GLU	-1	-0.864	-0.952	38.861	7.669	7.669	0.000	0.000	0.000	0.000
198	D	259	LYS	1	0.863	0.936	37.107	-7.983	-7.983	0.000	0.000	0.000	0.000
199	D	260	LYS	1	0.844	0.915	39.761	-7.132	-7.132	0.000	0.000	0.000	0.000
200	D	261	ILE	0	0.035	0.018	37.201	0.111	0.111	0.000	0.000	0.000	0.000
201	D	262	PHE	0	-0.024	-0.022	32.105	0.173	0.173	0.000	0.000	0.000	0.000
202	D	263	LEU	0	0.014	-0.007	36.263	0.175	0.175	0.000	0.000	0.000	0.000
203	D	264	GLU	-1	-0.857	-0.920	38.815	7.447	7.447	0.000	0.000	0.000	0.000
204	D	265	LYS	1	0.825	0.917	31.992	-9.649	-9.649	0.000	0.000	0.000	0.000
205	D	266	LEU	0	0.046	0.014	32.988	0.105	0.105	0.000	0.000	0.000	0.000
206	D	267	LYS	1	0.921	0.982	35.327	-7.378	-7.378	0.000	0.000	0.000	0.000
207	D	268	ARG	1	0.957	0.976	33.798	-8.878	-8.878	0.000	0.000	0.000	0.000
208	D	269	ASP	-1	-0.744	-0.830	31.522	9.987	9.987	0.000	0.000	0.000	0.000
209	D	270	VAL	0	0.017	0.015	32.310	0.273	0.273	0.000	0.000	0.000	0.000
210	D	271	GLU	-1	-0.939	-0.980	34.234	7.969	7.969	0.000	0.000	0.000	0.000
211	D	272	PHE	0	-0.023	-0.014	28.760	-0.011	-0.011	0.000	0.000	0.000	0.000
212	D	273	LEU	0	0.025	0.006	28.717	0.127	0.127	0.000	0.000	0.000	0.000
213	D	274	VAL	0	-0.035	-0.005	32.167	0.068	0.068	0.000	0.000	0.000	0.000
214	D	275	GLN	0	-0.059	-0.029	35.548	0.058	0.058	0.000	0.000	0.000	0.000
215	D	276	LEU	0	-0.017	-0.005	29.354	-0.055	-0.055	0.000	0.000	0.000	0.000
216	D	277	LYS	1	0.863	0.934	32.000	-8.595	-8.595	0.000	0.000	0.000	0.000
217	D	278	ILE	0	-0.007	0.014	27.758	0.064	0.064	0.000	0.000	0.000	0.000
218	D	279	MET	0	-0.007	-0.004	27.537	-0.310	-0.310	0.000	0.000	0.000	0.000
219	D	280	ASP	-1	-0.861	-0.924	29.208	10.603	10.603	0.000	0.000	0.000	0.000
220	D	281	TYR	0	0.059	0.043	27.060	0.330	0.330	0.000	0.000	0.000	0.000
221	D	282	SER	0	-0.019	-0.032	25.817	-0.626	-0.626	0.000	0.000	0.000	0.000
222	D	283	LEU	0	-0.047	-0.011	27.182	0.152	0.152	0.000	0.000	0.000	0.000
223	D	284	LEU	0	0.037	0.043	21.998	-0.177	-0.177	0.000	0.000	0.000	0.000
224	D	285	LEU	0	-0.002	-0.011	25.953	-0.286	-0.286	0.000	0.000	0.000	0.000
225	D	286	GLY	0	0.004	0.001	26.531	0.140	0.140	0.000	0.000	0.000	0.000
226	D	287	ILE	0	-0.008	-0.008	27.473	-0.271	-0.271	0.000	0.000	0.000	0.000
227	D	288	HIS	0	0.007	-0.007	27.803	0.472	0.472	0.000	0.000	0.000	0.000
228	D	289	ASP	-1	-0.776	-0.877	29.906	8.702	8.702	0.000	0.000	0.000	0.000
229	D	290	ILE	0	-0.070	-0.030	32.254	0.133	0.133	0.000	0.000	0.000	0.000
230	D	366	GLU	-1	-0.863	-0.920	34.340	8.998	8.998	0.000	0.000	0.000	0.000
231	D	367	VAL	0	-0.015	-0.003	30.556	-0.142	-0.142	0.000	0.000	0.000	0.000
232	D	368	TYR	0	0.017	0.000	31.173	0.193	0.193	0.000	0.000	0.000	0.000
233	D	369	PHE	0	-0.009	-0.013	26.585	0.072	0.072	0.000	0.000	0.000	0.000
234	D	370	MET	0	-0.005	-0.012	28.111	0.109	0.109	0.000	0.000	0.000	0.000
235	D	371	GLY	0	0.033	0.020	26.786	-0.158	-0.158	0.000	0.000	0.000	0.000
236	D	372	LEU	0	-0.027	-0.012	26.519	0.151	0.151	0.000	0.000	0.000	0.000
237	D	373	ILE	0	0.009	-0.013	20.065	0.320	0.320	0.000	0.000	0.000	0.000
238	D	374	ASP	-1	-0.822	-0.869	22.396	13.968	13.968	0.000	0.000	0.000	0.000
239	D	375	ILE	0	-0.074	-0.044	23.652	-0.402	-0.402	0.000	0.000	0.000	0.000
240	D	376	LEU	0	0.028	0.014	20.193	-0.237	-0.237	0.000	0.000	0.000	0.000
241	D	404	HIS	0	0.000	-0.015	38.131	0.141	0.141	0.000	0.000	0.000	0.000
242	D	405	PRO	0	0.075	0.031	34.070	-0.114	-0.114	0.000	0.000	0.000	0.000
243	D	406	GLU	-1	-0.839	-0.920	36.012	8.009	8.009	0.000	0.000	0.000	0.000
244	D	407	GLN	0	-0.056	-0.035	39.198	-0.018	-0.018	0.000	0.000	0.000	0.000
245	D	408	TYR	0	-0.046	-0.016	31.187	-0.248	-0.248	0.000	0.000	0.000	0.000
246	D	409	ALA	0	0.049	0.023	35.784	0.021	0.021	0.000	0.000	0.000	0.000
247	D	410	LYS	1	0.955	0.969	36.762	-7.230	-7.230	0.000	0.000	0.000	0.000
248	D	411	ARG	1	0.907	0.957	37.819	-8.347	-8.347	0.000	0.000	0.000	0.000
249	D	412	PHE	0	0.048	0.035	30.864	-0.030	-0.030	0.000	0.000	0.000	0.000
250	D	413	LEU	0	0.001	-0.011	35.889	-0.020	-0.020	0.000	0.000	0.000	0.000
251	D	414	ASP	-1	-0.946	-0.947	37.842	7.380	7.380	0.000	0.000	0.000	0.000
252	D	415	PHE	0	0.007	0.004	34.009	-0.049	-0.049	0.000	0.000	0.000	0.000
253	D	416	ILE	0	-0.052	-0.019	33.434	0.050	0.050	0.000	0.000	0.000	0.000
254	D	417	THR	0	-0.139	-0.084	36.776	-0.183	-0.183	0.000	0.000	0.000	0.000

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