FMO DATABASE

FMODB ID: KGVG3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3534596.555959
FMO2-HF: Nuclear repulsion	3429316.256637
FMO2-HF: Total energy	-105280.299322
FMO2-MP2: Total energy	-105586.450895

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.
-9.8319999999999	-3.2119999999999	11.256	-8.433	-9.444	0.097

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 : -0.852 / q_NPA : -0.942

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	0.077	0.062	2.646	-14.841	-9.871	1.524	-2.831	-3.663	0.028
4	D	48	VAL	0	0.067	0.013	1.849	-35.357	-34.551	9.712	-5.210	-5.308	0.066
5	D	49	GLY	0	0.040	0.017	3.794	-15.033	-14.306	0.021	-0.377	-0.372	0.003
6	D	50	VAL	0	-0.099	-0.070	5.658	-7.309	-7.309	0.000	0.000	0.000	0.000
7	D	51	PHE	0	-0.024	-0.018	6.381	-5.979	-5.979	0.000	0.000	0.000	0.000
8	D	52	LEU	0	0.003	0.018	7.322	-4.295	-4.295	0.000	0.000	0.000	0.000
9	D	53	TRP	0	0.022	0.007	9.809	-2.919	-2.919	0.000	0.000	0.000	0.000
10	D	54	GLY	0	0.032	-0.006	11.136	-2.239	-2.239	0.000	0.000	0.000	0.000
11	D	55	VAL	0	-0.029	-0.004	11.923	-2.092	-2.092	0.000	0.000	0.000	0.000
12	D	56	ALA	0	0.014	-0.006	14.074	-1.498	-1.498	0.000	0.000	0.000	0.000
13	D	57	HIS	0	-0.026	-0.013	15.800	-0.464	-0.464	0.000	0.000	0.000	0.000
14	D	58	SER	0	-0.014	-0.027	16.347	-1.197	-1.197	0.000	0.000	0.000	0.000
15	D	59	ILE	0	0.033	0.018	17.211	-1.125	-1.125	0.000	0.000	0.000	0.000
16	D	60	ASN	0	-0.029	-0.020	19.764	-0.300	-0.300	0.000	0.000	0.000	0.000
17	D	61	GLU	-1	-0.844	-0.916	21.496	13.120	13.120	0.000	0.000	0.000	0.000
18	D	62	LEU	0	-0.089	-0.034	21.301	-0.686	-0.686	0.000	0.000	0.000	0.000
19	D	63	SER	0	-0.059	-0.024	24.046	-0.714	-0.714	0.000	0.000	0.000	0.000
20	D	64	GLN	0	-0.053	-0.021	26.087	-0.869	-0.869	0.000	0.000	0.000	0.000
21	D	65	VAL	0	-0.041	-0.019	27.242	-0.428	-0.428	0.000	0.000	0.000	0.000
22	D	66	PRO	0	0.009	0.019	29.111	0.126	0.126	0.000	0.000	0.000	0.000
23	D	67	PRO	0	0.012	0.003	30.177	0.086	0.086	0.000	0.000	0.000	0.000
24	D	68	PRO	0	0.005	0.011	30.687	-0.344	-0.344	0.000	0.000	0.000	0.000
25	D	69	VAL	0	0.017	-0.003	33.444	0.119	0.119	0.000	0.000	0.000	0.000
26	D	70	MET	0	-0.055	-0.031	35.822	-0.079	-0.079	0.000	0.000	0.000	0.000
27	D	71	LEU	0	-0.011	0.004	29.631	0.041	0.041	0.000	0.000	0.000	0.000
28	D	72	LEU	0	0.040	0.019	33.195	-0.252	-0.252	0.000	0.000	0.000	0.000
29	D	73	PRO	0	0.039	0.000	32.393	0.331	0.331	0.000	0.000	0.000	0.000
30	D	74	ASP	-1	-0.828	-0.909	31.286	9.853	9.853	0.000	0.000	0.000	0.000
31	D	75	ASP	-1	-0.818	-0.906	29.052	10.562	10.562	0.000	0.000	0.000	0.000
32	D	76	PHE	0	-0.044	-0.052	27.279	0.527	0.527	0.000	0.000	0.000	0.000
33	D	77	LYS	1	0.786	0.890	26.899	-9.370	-9.370	0.000	0.000	0.000	0.000
34	D	78	ALA	0	-0.021	0.016	26.393	0.286	0.286	0.000	0.000	0.000	0.000
35	D	79	SER	0	-0.072	-0.051	21.563	0.750	0.750	0.000	0.000	0.000	0.000
36	D	80	SER	0	0.042	0.023	20.164	-0.441	-0.441	0.000	0.000	0.000	0.000
37	D	81	LYS	1	0.976	0.980	18.075	-13.517	-13.517	0.000	0.000	0.000	0.000
38	D	82	ILE	0	0.000	0.020	16.466	-0.937	-0.937	0.000	0.000	0.000	0.000
39	D	83	LYS	1	0.869	0.924	16.172	-14.984	-14.984	0.000	0.000	0.000	0.000
40	D	84	VAL	0	0.020	0.020	14.682	-1.200	-1.200	0.000	0.000	0.000	0.000
41	D	85	ASN	0	0.019	0.018	15.877	0.950	0.950	0.000	0.000	0.000	0.000
42	D	86	ASN	0	0.042	0.030	14.725	-1.895	-1.895	0.000	0.000	0.000	0.000
43	D	87	HIS	0	0.020	-0.005	17.276	1.342	1.342	0.000	0.000	0.000	0.000
44	D	88	LEU	0	-0.028	-0.021	18.625	-0.451	-0.451	0.000	0.000	0.000	0.000
45	D	89	PHE	0	0.031	0.009	17.700	-0.492	-0.492	0.000	0.000	0.000	0.000
46	D	90	HIS	0	0.024	0.000	11.673	1.548	1.548	0.000	0.000	0.000	0.000
47	D	91	ARG	1	0.873	0.943	11.488	-19.416	-19.416	0.000	0.000	0.000	0.000
48	D	92	GLU	-1	-0.915	-0.938	10.602	21.765	21.765	0.000	0.000	0.000	0.000
49	D	93	ASN	0	-0.060	-0.036	5.528	4.144	4.144	0.000	0.000	0.000	0.000
50	D	94	LEU	0	0.001	0.028	6.610	3.556	3.556	0.000	0.000	0.000	0.000
51	D	95	PRO	0	0.046	0.017	6.949	-2.961	-2.961	0.000	0.000	0.000	0.000
52	D	96	SER	0	-0.046	-0.016	9.518	-2.248	-2.248	0.000	0.000	0.000	0.000
53	D	97	HIS	0	-0.004	-0.021	12.354	-2.831	-2.831	0.000	0.000	0.000	0.000
54	D	98	PHE	0	0.025	0.028	10.390	2.043	2.043	0.000	0.000	0.000	0.000
55	D	99	LYS	1	0.879	0.927	11.771	-22.167	-22.167	0.000	0.000	0.000	0.000
56	D	100	PHE	0	0.067	0.060	10.670	1.696	1.696	0.000	0.000	0.000	0.000
57	D	101	LYS	1	0.911	0.941	13.711	-17.974	-17.974	0.000	0.000	0.000	0.000
58	D	102	GLU	-1	-0.808	-0.880	15.450	17.411	17.411	0.000	0.000	0.000	0.000
59	D	103	TYR	0	-0.011	-0.020	16.729	-1.020	-1.020	0.000	0.000	0.000	0.000
60	D	104	CYS	0	-0.007	0.019	20.156	-0.258	-0.258	0.000	0.000	0.000	0.000
61	D	105	PRO	0	0.014	0.016	21.425	-0.225	-0.225	0.000	0.000	0.000	0.000
62	D	106	GLN	0	0.080	0.034	22.812	0.158	0.158	0.000	0.000	0.000	0.000
63	D	107	VAL	0	-0.025	-0.006	25.333	-0.264	-0.264	0.000	0.000	0.000	0.000
64	D	108	PHE	0	0.021	-0.009	21.250	-0.254	-0.254	0.000	0.000	0.000	0.000
65	D	109	ARG	1	0.881	0.946	23.366	-11.738	-11.738	0.000	0.000	0.000	0.000
66	D	110	ASN	0	0.017	0.014	24.406	-0.374	-0.374	0.000	0.000	0.000	0.000
67	D	111	LEU	0	-0.008	-0.010	24.783	-0.448	-0.448	0.000	0.000	0.000	0.000
68	D	112	ARG	1	0.801	0.888	19.920	-15.016	-15.016	0.000	0.000	0.000	0.000
69	D	113	ASP	-1	-0.910	-0.944	24.935	10.000	10.000	0.000	0.000	0.000	0.000
70	D	114	ARG	1	0.872	0.924	28.456	-10.136	-10.136	0.000	0.000	0.000	0.000
71	D	115	PHE	0	-0.074	-0.027	24.822	-0.314	-0.314	0.000	0.000	0.000	0.000
72	D	116	GLY	0	-0.009	-0.003	27.135	0.199	0.199	0.000	0.000	0.000	0.000
73	D	117	ILE	0	-0.100	-0.055	22.334	0.146	0.146	0.000	0.000	0.000	0.000
74	D	118	ASP	-1	-0.825	-0.909	25.460	11.789	11.789	0.000	0.000	0.000	0.000
75	D	119	ASP	-1	-0.757	-0.877	22.503	14.337	14.337	0.000	0.000	0.000	0.000
76	D	120	GLN	0	0.005	0.003	21.355	1.028	1.028	0.000	0.000	0.000	0.000
77	D	121	ASP	-1	-0.873	-0.932	21.135	13.007	13.007	0.000	0.000	0.000	0.000
78	D	122	TYR	0	-0.012	-0.007	16.983	0.980	0.980	0.000	0.000	0.000	0.000
79	D	123	LEU	0	0.024	0.031	16.133	1.183	1.183	0.000	0.000	0.000	0.000
80	D	124	VAL	0	0.093	0.049	16.366	1.218	1.218	0.000	0.000	0.000	0.000
81	D	125	SER	0	-0.089	-0.077	16.892	0.894	0.894	0.000	0.000	0.000	0.000
82	D	126	LEU	0	-0.071	-0.052	12.936	0.807	0.807	0.000	0.000	0.000	0.000
83	D	127	THR	0	-0.060	-0.037	12.086	1.506	1.506	0.000	0.000	0.000	0.000
84	D	128	ARG	1	0.855	0.953	12.762	-14.748	-14.748	0.000	0.000	0.000	0.000
85	D	129	ASN	0	-0.060	-0.054	12.106	-0.614	-0.614	0.000	0.000	0.000	0.000
86	D	130	PRO	0	0.026	0.038	7.200	0.885	0.885	0.000	0.000	0.000	0.000
87	D	131	PRO	0	0.008	0.013	7.018	-2.306	-2.306	0.000	0.000	0.000	0.000
88	D	132	SER	0	-0.042	-0.022	8.098	0.878	0.878	0.000	0.000	0.000	0.000
89	D	133	GLU	-1	-0.924	-0.963	6.827	38.002	38.002	0.000	0.000	0.000	0.000
90	D	134	SER	0	-0.060	-0.039	8.948	-3.304	-3.304	0.000	0.000	0.000	0.000
91	D	135	GLU	-1	-0.692	-0.856	11.745	22.990	22.990	0.000	0.000	0.000	0.000
92	D	136	GLY	0	-0.079	-0.042	14.333	-1.248	-1.248	0.000	0.000	0.000	0.000
93	D	137	SER	0	-0.113	-0.060	16.832	-1.455	-1.455	0.000	0.000	0.000	0.000
94	D	138	ASP	-1	-0.878	-0.923	16.673	18.425	18.425	0.000	0.000	0.000	0.000
95	D	139	GLY	0	0.028	0.020	13.862	-0.650	-0.650	0.000	0.000	0.000	0.000
96	D	140	ARG	1	0.858	0.886	4.506	-50.887	-50.770	-0.001	-0.015	-0.101	0.000
97	D	141	PHE	0	-0.051	-0.011	9.998	1.207	1.207	0.000	0.000	0.000	0.000
98	D	142	LEU	0	0.067	0.030	6.529	2.010	2.010	0.000	0.000	0.000	0.000
99	D	143	ILE	0	-0.068	-0.005	10.975	-1.589	-1.589	0.000	0.000	0.000	0.000
100	D	144	SER	0	0.066	0.032	12.083	1.104	1.104	0.000	0.000	0.000	0.000
101	D	145	TYR	0	-0.014	-0.040	12.792	-1.158	-1.158	0.000	0.000	0.000	0.000
102	D	146	ASP	-1	-0.834	-0.884	14.114	13.918	13.918	0.000	0.000	0.000	0.000
103	D	147	ARG	1	0.819	0.913	16.115	-16.654	-16.654	0.000	0.000	0.000	0.000
104	D	148	THR	0	-0.004	0.002	17.485	-0.378	-0.378	0.000	0.000	0.000	0.000
105	D	149	LEU	0	-0.036	-0.017	16.058	-0.630	-0.630	0.000	0.000	0.000	0.000
106	D	150	VAL	0	-0.040	-0.036	14.936	0.524	0.524	0.000	0.000	0.000	0.000
107	D	151	ILE	0	-0.005	-0.001	9.527	-0.746	-0.746	0.000	0.000	0.000	0.000
108	D	152	LYS	1	0.826	0.908	11.515	-19.441	-19.441	0.000	0.000	0.000	0.000
109	D	153	GLU	-1	-0.849	-0.890	7.631	39.276	39.276	0.000	0.000	0.000	0.000
110	D	154	VAL	0	-0.034	-0.029	11.051	-1.931	-1.931	0.000	0.000	0.000	0.000
111	D	155	SER	0	-0.003	-0.040	13.469	1.250	1.250	0.000	0.000	0.000	0.000
112	D	156	SER	0	0.005	-0.031	16.146	-0.173	-0.173	0.000	0.000	0.000	0.000
113	D	157	GLU	-1	-0.928	-0.957	17.728	13.461	13.461	0.000	0.000	0.000	0.000
114	D	158	ASP	-1	-0.750	-0.843	17.832	16.856	16.856	0.000	0.000	0.000	0.000
115	D	159	ILE	0	-0.009	-0.011	15.682	-0.495	-0.495	0.000	0.000	0.000	0.000
116	D	160	ALA	0	0.018	0.030	19.476	-0.710	-0.710	0.000	0.000	0.000	0.000
117	D	161	ASP	-1	-0.807	-0.900	22.850	12.141	12.141	0.000	0.000	0.000	0.000
118	D	162	MET	0	-0.005	0.016	20.744	-0.602	-0.602	0.000	0.000	0.000	0.000
119	D	163	HIS	0	-0.035	-0.050	21.690	-0.020	-0.020	0.000	0.000	0.000	0.000
120	D	164	SER	0	-0.128	-0.055	24.588	-0.671	-0.671	0.000	0.000	0.000	0.000
121	D	165	ASN	0	-0.025	-0.034	24.666	-0.583	-0.583	0.000	0.000	0.000	0.000
122	D	166	LEU	0	0.002	0.023	24.392	-0.430	-0.430	0.000	0.000	0.000	0.000
123	D	167	SER	0	-0.035	-0.030	27.015	-0.288	-0.288	0.000	0.000	0.000	0.000
124	D	168	ASN	0	-0.055	-0.038	30.468	-0.499	-0.499	0.000	0.000	0.000	0.000
125	D	169	TYR	0	0.036	0.006	24.915	-0.310	-0.310	0.000	0.000	0.000	0.000
126	D	170	HIS	0	0.063	0.016	28.943	-0.228	-0.228	0.000	0.000	0.000	0.000
127	D	171	GLN	0	-0.005	0.005	30.318	-0.302	-0.302	0.000	0.000	0.000	0.000
128	D	172	TYR	0	-0.001	-0.016	31.470	-0.499	-0.499	0.000	0.000	0.000	0.000
129	D	173	ILE	0	0.010	0.020	28.099	-0.231	-0.231	0.000	0.000	0.000	0.000
130	D	174	VAL	0	0.016	0.026	31.540	-0.201	-0.201	0.000	0.000	0.000	0.000
131	D	175	LYS	1	0.923	0.968	34.498	-8.095	-8.095	0.000	0.000	0.000	0.000
132	D	176	CYS	0	-0.089	-0.042	33.463	-0.180	-0.180	0.000	0.000	0.000	0.000
133	D	177	HIS	1	0.838	0.899	34.005	-8.606	-8.606	0.000	0.000	0.000	0.000
134	D	178	GLY	0	0.057	0.036	30.207	0.055	0.055	0.000	0.000	0.000	0.000
135	D	179	ASN	0	0.007	0.001	30.377	0.100	0.100	0.000	0.000	0.000	0.000
136	D	180	THR	0	-0.041	-0.031	29.421	0.046	0.046	0.000	0.000	0.000	0.000
137	D	181	LEU	0	-0.048	-0.020	29.441	0.273	0.273	0.000	0.000	0.000	0.000
138	D	182	LEU	0	-0.025	-0.011	27.147	0.343	0.343	0.000	0.000	0.000	0.000
139	D	183	PRO	0	0.043	0.018	21.964	-0.031	-0.031	0.000	0.000	0.000	0.000
140	D	184	GLN	0	0.020	0.034	23.309	0.138	0.138	0.000	0.000	0.000	0.000
141	D	185	PHE	0	0.040	0.016	19.816	0.736	0.736	0.000	0.000	0.000	0.000
142	D	186	LEU	0	-0.008	-0.005	18.982	-0.671	-0.671	0.000	0.000	0.000	0.000
143	D	187	GLY	0	0.018	0.000	16.246	-0.121	-0.121	0.000	0.000	0.000	0.000
144	D	188	MET	0	0.009	0.034	15.649	0.225	0.225	0.000	0.000	0.000	0.000
145	D	189	TYR	0	-0.030	-0.024	12.184	-0.559	-0.559	0.000	0.000	0.000	0.000
146	D	190	ARG	1	0.839	0.919	12.098	-20.097	-20.097	0.000	0.000	0.000	0.000
147	D	191	VAL	0	-0.044	-0.024	6.632	-2.160	-2.160	0.000	0.000	0.000	0.000
148	D	192	SER	0	-0.051	-0.092	8.967	1.242	1.242	0.000	0.000	0.000	0.000
149	D	193	VAL	0	-0.015	-0.033	6.101	-0.693	-0.693	0.000	0.000	0.000	0.000
150	D	194	ASP	-1	-0.937	-0.952	9.376	24.033	24.033	0.000	0.000	0.000	0.000
151	D	195	ASN	0	-0.098	-0.067	12.197	-1.410	-1.410	0.000	0.000	0.000	0.000
152	D	196	GLU	-1	-0.886	-0.912	7.316	40.559	40.559	0.000	0.000	0.000	0.000
153	D	197	ASP	-1	-0.835	-0.848	10.600	23.506	23.506	0.000	0.000	0.000	0.000
154	D	198	SER	0	0.068	0.021	8.189	1.557	1.557	0.000	0.000	0.000	0.000
155	D	199	TYR	0	-0.048	-0.011	10.050	0.616	0.616	0.000	0.000	0.000	0.000
156	D	200	MET	0	0.002	0.025	6.854	1.705	1.705	0.000	0.000	0.000	0.000
157	D	201	LEU	0	-0.013	-0.020	11.558	-1.736	-1.736	0.000	0.000	0.000	0.000
158	D	202	VAL	0	-0.001	-0.005	12.952	0.907	0.907	0.000	0.000	0.000	0.000
159	D	203	MET	0	0.029	0.021	15.433	-1.506	-1.506	0.000	0.000	0.000	0.000
160	D	204	ARG	1	0.901	0.945	18.042	-11.785	-11.785	0.000	0.000	0.000	0.000
161	D	205	ASN	0	-0.029	-0.006	18.803	-0.100	-0.100	0.000	0.000	0.000	0.000
162	D	206	MET	0	-0.001	0.008	20.445	-0.614	-0.614	0.000	0.000	0.000	0.000
163	D	207	PHE	0	-0.027	-0.017	21.235	-0.642	-0.642	0.000	0.000	0.000	0.000
164	D	208	SER	0	0.017	0.028	22.952	0.119	0.119	0.000	0.000	0.000	0.000
165	D	209	HIS	0	0.087	0.037	20.850	0.374	0.374	0.000	0.000	0.000	0.000
166	D	210	ARG	1	0.918	0.955	21.757	-10.663	-10.663	0.000	0.000	0.000	0.000
167	D	211	LEU	0	-0.064	-0.031	24.512	-0.014	-0.014	0.000	0.000	0.000	0.000
168	D	212	PRO	0	0.022	0.020	24.243	0.293	0.293	0.000	0.000	0.000	0.000
169	D	213	VAL	0	-0.002	-0.023	24.173	-0.470	-0.470	0.000	0.000	0.000	0.000
170	D	214	HIS	0	-0.028	0.003	25.615	0.334	0.334	0.000	0.000	0.000	0.000
171	D	215	ARG	1	0.802	0.887	28.264	-9.442	-9.442	0.000	0.000	0.000	0.000
172	D	216	LYS	1	0.938	0.954	21.309	-14.369	-14.369	0.000	0.000	0.000	0.000
173	D	217	TYR	0	-0.026	0.004	27.439	0.168	0.168	0.000	0.000	0.000	0.000
174	D	218	ASP	-1	-0.808	-0.913	25.864	12.483	12.483	0.000	0.000	0.000	0.000
175	D	219	LEU	0	-0.038	-0.017	27.900	-0.237	-0.237	0.000	0.000	0.000	0.000
176	D	220	LYS	1	0.852	0.903	28.618	-10.434	-10.434	0.000	0.000	0.000	0.000
177	D	221	GLY	0	-0.080	-0.055	32.521	-0.415	-0.415	0.000	0.000	0.000	0.000
178	D	239	THR	0	-0.016	-0.011	23.183	0.101	0.101	0.000	0.000	0.000	0.000
179	D	240	LEU	0	0.023	0.016	25.673	0.178	0.178	0.000	0.000	0.000	0.000
180	D	241	ARG	1	0.923	0.942	25.420	-12.421	-12.421	0.000	0.000	0.000	0.000
181	D	242	ASP	-1	-0.821	-0.878	29.702	9.545	9.545	0.000	0.000	0.000	0.000
182	D	243	MET	0	0.027	0.013	32.875	-0.406	-0.406	0.000	0.000	0.000	0.000
183	D	244	ASP	-1	-0.870	-0.942	33.341	8.964	8.964	0.000	0.000	0.000	0.000
184	D	245	PHE	0	0.006	-0.002	34.575	0.015	0.015	0.000	0.000	0.000	0.000
185	D	246	LEU	0	0.008	0.010	36.167	-0.182	-0.182	0.000	0.000	0.000	0.000
186	D	247	ASN	0	-0.025	-0.030	38.042	-0.103	-0.103	0.000	0.000	0.000	0.000
187	D	248	LYS	1	0.851	0.940	34.262	-9.278	-9.278	0.000	0.000	0.000	0.000
188	D	249	ASN	0	-0.074	-0.028	39.628	-0.082	-0.082	0.000	0.000	0.000	0.000
189	D	250	GLN	0	0.022	0.023	33.841	-0.080	-0.080	0.000	0.000	0.000	0.000
190	D	251	LYS	1	0.996	0.990	38.503	-7.757	-7.757	0.000	0.000	0.000	0.000
191	D	252	VAL	0	-0.007	0.003	39.175	0.208	0.208	0.000	0.000	0.000	0.000
192	D	253	TYR	0	-0.025	-0.027	40.861	-0.213	-0.213	0.000	0.000	0.000	0.000
193	D	254	ILE	0	-0.045	-0.021	37.595	0.123	0.123	0.000	0.000	0.000	0.000
194	D	255	GLY	0	0.064	0.033	41.062	-0.032	-0.032	0.000	0.000	0.000	0.000
195	D	256	GLU	-1	-0.996	-0.985	43.180	6.684	6.684	0.000	0.000	0.000	0.000
196	D	257	GLU	-1	-0.872	-0.939	44.559	6.938	6.938	0.000	0.000	0.000	0.000
197	D	258	GLU	-1	-0.861	-0.946	39.783	7.560	7.560	0.000	0.000	0.000	0.000
198	D	259	LYS	1	0.901	0.963	37.596	-8.007	-8.007	0.000	0.000	0.000	0.000
199	D	260	LYS	1	0.867	0.935	40.347	-7.041	-7.041	0.000	0.000	0.000	0.000
200	D	261	ILE	0	0.048	0.026	37.949	0.143	0.143	0.000	0.000	0.000	0.000
201	D	262	PHE	0	-0.025	-0.021	32.900	0.136	0.136	0.000	0.000	0.000	0.000
202	D	263	LEU	0	0.012	-0.012	37.156	0.156	0.156	0.000	0.000	0.000	0.000
203	D	264	GLU	-1	-0.884	-0.921	39.438	7.420	7.420	0.000	0.000	0.000	0.000
204	D	265	LYS	1	0.842	0.913	32.616	-9.521	-9.521	0.000	0.000	0.000	0.000
205	D	266	LEU	0	0.030	0.013	33.855	0.121	0.121	0.000	0.000	0.000	0.000
206	D	267	LYS	1	0.962	0.978	35.806	-7.305	-7.305	0.000	0.000	0.000	0.000
207	D	268	ARG	1	0.912	0.956	34.301	-8.897	-8.897	0.000	0.000	0.000	0.000
208	D	269	ASP	-1	-0.754	-0.849	32.143	9.837	9.837	0.000	0.000	0.000	0.000
209	D	270	VAL	0	0.009	0.005	33.204	0.233	0.233	0.000	0.000	0.000	0.000
210	D	271	GLU	-1	-0.940	-0.969	34.818	7.772	7.772	0.000	0.000	0.000	0.000
211	D	272	PHE	0	-0.040	-0.024	29.637	-0.018	-0.018	0.000	0.000	0.000	0.000
212	D	273	LEU	0	0.020	0.004	29.344	0.076	0.076	0.000	0.000	0.000	0.000
213	D	274	VAL	0	0.000	0.009	32.670	0.068	0.068	0.000	0.000	0.000	0.000
214	D	275	GLN	0	-0.054	-0.021	35.910	0.125	0.125	0.000	0.000	0.000	0.000
215	D	276	LEU	0	-0.012	0.005	30.055	-0.012	-0.012	0.000	0.000	0.000	0.000
216	D	277	LYS	1	0.835	0.917	32.525	-8.595	-8.595	0.000	0.000	0.000	0.000
217	D	278	ILE	0	-0.021	0.000	28.278	0.111	0.111	0.000	0.000	0.000	0.000
218	D	279	MET	0	-0.010	-0.003	27.754	-0.216	-0.216	0.000	0.000	0.000	0.000
219	D	280	ASP	-1	-0.838	-0.924	29.341	10.638	10.638	0.000	0.000	0.000	0.000
220	D	281	TYR	0	0.087	0.057	27.697	0.252	0.252	0.000	0.000	0.000	0.000
221	D	282	SER	0	-0.005	0.005	26.360	-0.573	-0.573	0.000	0.000	0.000	0.000
222	D	283	LEU	0	-0.060	-0.020	27.797	0.178	0.178	0.000	0.000	0.000	0.000
223	D	284	LEU	0	0.007	0.018	22.877	-0.080	-0.080	0.000	0.000	0.000	0.000
224	D	285	LEU	0	-0.002	-0.008	26.909	-0.127	-0.127	0.000	0.000	0.000	0.000
225	D	286	GLY	0	0.004	-0.013	27.272	0.199	0.199	0.000	0.000	0.000	0.000
226	D	287	ILE	0	0.007	-0.016	28.219	-0.348	-0.348	0.000	0.000	0.000	0.000
227	D	288	HIS	0	0.012	-0.012	28.361	0.449	0.449	0.000	0.000	0.000	0.000
228	D	289	ASP	-1	-0.824	-0.905	30.166	8.688	8.688	0.000	0.000	0.000	0.000
229	D	290	ILE	0	-0.036	-0.005	32.629	0.135	0.135	0.000	0.000	0.000	0.000
230	D	366	GLU	-1	-0.880	-0.935	34.557	8.940	8.940	0.000	0.000	0.000	0.000
231	D	367	VAL	0	-0.048	-0.026	30.552	-0.121	-0.121	0.000	0.000	0.000	0.000
232	D	368	TYR	0	0.028	0.028	31.425	0.159	0.159	0.000	0.000	0.000	0.000
233	D	369	PHE	0	-0.033	-0.031	26.936	0.072	0.072	0.000	0.000	0.000	0.000
234	D	370	MET	0	0.002	0.003	28.545	0.165	0.165	0.000	0.000	0.000	0.000
235	D	371	GLY	0	0.052	0.034	28.009	-0.285	-0.285	0.000	0.000	0.000	0.000
236	D	372	LEU	0	0.004	-0.005	27.080	0.256	0.256	0.000	0.000	0.000	0.000
237	D	373	ILE	0	0.020	-0.002	20.998	0.279	0.279	0.000	0.000	0.000	0.000
238	D	374	ASP	-1	-0.918	-0.959	23.187	13.943	13.943	0.000	0.000	0.000	0.000
239	D	375	ILE	0	-0.074	-0.022	24.128	-0.419	-0.419	0.000	0.000	0.000	0.000
240	D	376	LEU	0	0.041	0.015	20.801	-0.166	-0.166	0.000	0.000	0.000	0.000
241	D	404	HIS	0	-0.013	-0.018	38.317	0.162	0.162	0.000	0.000	0.000	0.000
242	D	405	PRO	0	0.079	0.022	34.981	-0.046	-0.046	0.000	0.000	0.000	0.000
243	D	406	GLU	-1	-0.844	-0.934	36.729	7.906	7.906	0.000	0.000	0.000	0.000
244	D	407	GLN	0	-0.081	-0.040	39.839	-0.087	-0.087	0.000	0.000	0.000	0.000
245	D	408	TYR	0	-0.065	-0.030	31.989	-0.273	-0.273	0.000	0.000	0.000	0.000
246	D	409	ALA	0	0.071	0.047	36.653	0.088	0.088	0.000	0.000	0.000	0.000
247	D	410	LYS	1	0.920	0.965	37.683	-7.122	-7.122	0.000	0.000	0.000	0.000
248	D	411	ARG	1	0.977	0.979	38.032	-8.324	-8.324	0.000	0.000	0.000	0.000
249	D	412	PHE	0	0.065	0.035	31.899	0.011	0.011	0.000	0.000	0.000	0.000
250	D	413	LEU	0	-0.011	-0.003	36.719	-0.082	-0.082	0.000	0.000	0.000	0.000
251	D	414	ASP	-1	-0.949	-0.948	38.321	7.358	7.358	0.000	0.000	0.000	0.000
252	D	415	PHE	0	0.067	0.043	34.583	-0.058	-0.058	0.000	0.000	0.000	0.000
253	D	416	ILE	0	-0.133	-0.061	34.040	0.033	0.033	0.000	0.000	0.000	0.000
254	D	417	THR	0	-0.119	-0.079	37.392	-0.245	-0.245	0.000	0.000	0.000	0.000

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