FMO DATABASE

FMODB ID: 3JM9L

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:

Apendix: None

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	-3531938.936645
FMO2-HF: Nuclear repulsion	3426656.876006
FMO2-HF: Total energy	-105282.060639
FMO2-MP2: Total energy	-105587.800176

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.
-15.945	-10.6	15.389	-9.532	-11.199	0.109

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 : -0.848 / q_NPA : -0.932

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	0.040	0.027	2.243	-20.756	-17.255	2.454	-2.749	-3.205	0.028
4	A	48	VAL	0	0.037	0.009	1.853	-32.514	-32.619	12.811	-5.821	-6.884	0.073
5	A	49	GLY	0	0.028	0.021	2.810	-17.622	-15.866	0.126	-0.919	-0.963	0.008
6	A	50	VAL	0	-0.004	-0.012	4.291	-7.770	-7.573	0.000	-0.030	-0.166	0.000
7	A	51	PHE	0	0.003	-0.007	6.363	-5.879	-5.879	0.000	0.000	0.000	0.000
8	A	52	LEU	0	-0.020	-0.002	5.978	-4.316	-4.316	0.000	0.000	0.000	0.000
9	A	53	TRP	0	0.015	0.006	8.437	-3.337	-3.337	0.000	0.000	0.000	0.000
10	A	54	GLY	0	0.019	-0.008	10.518	-2.370	-2.370	0.000	0.000	0.000	0.000
11	A	55	VAL	0	0.001	0.001	11.723	-2.011	-2.011	0.000	0.000	0.000	0.000
12	A	56	ALA	0	0.005	-0.002	12.584	-1.625	-1.625	0.000	0.000	0.000	0.000
13	A	57	HIS	0	-0.094	-0.043	14.329	-0.985	-0.985	0.000	0.000	0.000	0.000
14	A	58	SER	0	-0.043	-0.046	16.140	-0.821	-0.821	0.000	0.000	0.000	0.000
15	A	59	ILE	0	0.001	0.007	16.140	-1.159	-1.159	0.000	0.000	0.000	0.000
16	A	60	ASN	0	-0.031	-0.025	17.783	-0.444	-0.444	0.000	0.000	0.000	0.000
17	A	61	GLU	-1	-0.857	-0.898	20.175	13.661	13.661	0.000	0.000	0.000	0.000
18	A	62	LEU	0	0.001	-0.014	21.733	-0.829	-0.829	0.000	0.000	0.000	0.000
19	A	63	SER	0	-0.105	-0.054	23.148	-0.767	-0.767	0.000	0.000	0.000	0.000
20	A	64	GLN	0	-0.035	-0.018	24.035	-0.444	-0.444	0.000	0.000	0.000	0.000
21	A	65	VAL	0	-0.051	-0.010	26.382	-0.501	-0.501	0.000	0.000	0.000	0.000
22	A	66	PRO	0	0.012	0.013	28.535	0.126	0.126	0.000	0.000	0.000	0.000
23	A	67	PRO	0	0.032	0.008	30.056	0.141	0.141	0.000	0.000	0.000	0.000
24	A	68	PRO	0	-0.019	-0.005	31.060	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	69	VAL	0	0.003	-0.013	34.071	0.030	0.030	0.000	0.000	0.000	0.000
26	A	70	MET	0	-0.051	-0.027	35.803	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	71	LEU	0	-0.001	0.016	29.695	0.074	0.074	0.000	0.000	0.000	0.000
28	A	72	LEU	0	0.016	0.007	33.133	-0.307	-0.307	0.000	0.000	0.000	0.000
29	A	73	PRO	0	0.032	-0.012	32.655	0.326	0.326	0.000	0.000	0.000	0.000
30	A	74	ASP	-1	-0.825	-0.907	31.989	9.725	9.725	0.000	0.000	0.000	0.000
31	A	75	ASP	-1	-0.812	-0.900	28.843	10.841	10.841	0.000	0.000	0.000	0.000
32	A	76	PHE	0	-0.013	-0.027	27.293	0.576	0.576	0.000	0.000	0.000	0.000
33	A	77	LYS	1	0.777	0.881	27.014	-9.554	-9.554	0.000	0.000	0.000	0.000
34	A	78	ALA	0	-0.006	0.030	26.556	0.067	0.067	0.000	0.000	0.000	0.000
35	A	79	SER	0	-0.072	-0.050	21.194	0.662	0.662	0.000	0.000	0.000	0.000
36	A	80	SER	0	0.031	0.032	20.759	-0.573	-0.573	0.000	0.000	0.000	0.000
37	A	81	LYS	1	0.926	0.946	18.374	-13.813	-13.813	0.000	0.000	0.000	0.000
38	A	82	ILE	0	0.026	0.033	16.641	-0.979	-0.979	0.000	0.000	0.000	0.000
39	A	83	LYS	1	0.918	0.951	16.514	-14.783	-14.783	0.000	0.000	0.000	0.000
40	A	84	VAL	0	0.019	0.025	14.655	-1.212	-1.212	0.000	0.000	0.000	0.000
41	A	85	ASN	0	-0.048	-0.035	15.459	1.013	1.013	0.000	0.000	0.000	0.000
42	A	86	ASN	0	0.013	0.021	16.102	-0.994	-0.994	0.000	0.000	0.000	0.000
43	A	87	HIS	0	0.029	0.001	17.054	1.139	1.139	0.000	0.000	0.000	0.000
44	A	88	LEU	0	-0.036	-0.028	18.026	-0.391	-0.391	0.000	0.000	0.000	0.000
45	A	89	PHE	0	-0.002	0.019	15.338	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	90	HIS	0	0.030	-0.002	11.087	0.509	0.509	0.000	0.000	0.000	0.000
47	A	91	ARG	1	0.917	0.935	10.419	-21.162	-21.162	0.000	0.000	0.000	0.000
48	A	92	GLU	-1	-0.940	-0.939	8.668	23.403	23.403	0.000	0.000	0.000	0.000
49	A	93	ASN	0	-0.038	-0.018	4.672	0.125	0.202	-0.001	-0.004	-0.072	0.000
50	A	94	LEU	0	0.024	0.026	4.941	4.269	4.188	-0.001	-0.009	0.091	0.000
51	A	95	PRO	0	0.033	0.009	6.378	-3.034	-3.034	0.000	0.000	0.000	0.000
52	A	96	SER	0	0.049	0.026	9.448	-1.034	-1.034	0.000	0.000	0.000	0.000
53	A	97	HIS	0	-0.086	-0.054	12.489	-2.471	-2.471	0.000	0.000	0.000	0.000
54	A	98	PHE	0	0.023	0.028	10.557	1.699	1.699	0.000	0.000	0.000	0.000
55	A	99	LYS	1	0.751	0.851	12.041	-23.101	-23.101	0.000	0.000	0.000	0.000
56	A	100	PHE	0	0.072	0.059	10.918	2.171	2.171	0.000	0.000	0.000	0.000
57	A	101	LYS	1	0.881	0.954	13.695	-17.604	-17.604	0.000	0.000	0.000	0.000
58	A	102	GLU	-1	-0.774	-0.865	15.429	17.606	17.606	0.000	0.000	0.000	0.000
59	A	103	TYR	0	-0.006	-0.036	16.943	-1.389	-1.389	0.000	0.000	0.000	0.000
60	A	104	CYS	0	-0.011	0.010	20.576	0.176	0.176	0.000	0.000	0.000	0.000
61	A	105	PRO	0	0.011	0.010	21.715	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	106	GLN	0	0.049	0.020	23.188	0.302	0.302	0.000	0.000	0.000	0.000
63	A	107	VAL	0	0.000	0.006	25.693	-0.228	-0.228	0.000	0.000	0.000	0.000
64	A	108	PHE	0	-0.004	-0.012	21.373	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	109	ARG	1	0.861	0.932	23.488	-12.193	-12.193	0.000	0.000	0.000	0.000
66	A	110	ASN	0	-0.010	-0.001	24.727	-0.372	-0.372	0.000	0.000	0.000	0.000
67	A	111	LEU	0	-0.056	-0.026	24.520	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	112	ARG	1	0.822	0.904	19.949	-15.391	-15.391	0.000	0.000	0.000	0.000
69	A	113	ASP	-1	-0.825	-0.899	24.382	10.604	10.604	0.000	0.000	0.000	0.000
70	A	114	ARG	1	0.899	0.936	27.679	-10.171	-10.171	0.000	0.000	0.000	0.000
71	A	115	PHE	0	-0.024	-0.010	24.540	-0.291	-0.291	0.000	0.000	0.000	0.000
72	A	116	GLY	0	-0.020	0.008	26.575	0.165	0.165	0.000	0.000	0.000	0.000
73	A	117	ILE	0	-0.049	-0.041	20.889	0.318	0.318	0.000	0.000	0.000	0.000
74	A	118	ASP	-1	-0.797	-0.878	24.100	12.381	12.381	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.751	-0.876	21.293	14.501	14.501	0.000	0.000	0.000	0.000
76	A	120	GLN	0	-0.043	-0.043	19.747	1.239	1.239	0.000	0.000	0.000	0.000
77	A	121	ASP	-1	-0.878	-0.930	19.448	13.643	13.643	0.000	0.000	0.000	0.000
78	A	122	TYR	0	-0.011	-0.031	16.988	1.471	1.471	0.000	0.000	0.000	0.000
79	A	123	LEU	0	0.020	0.021	14.695	1.227	1.227	0.000	0.000	0.000	0.000
80	A	124	VAL	0	-0.047	-0.013	14.552	1.454	1.454	0.000	0.000	0.000	0.000
81	A	125	SER	0	-0.040	-0.053	14.845	1.354	1.354	0.000	0.000	0.000	0.000
82	A	126	LEU	0	-0.032	-0.014	10.495	1.305	1.305	0.000	0.000	0.000	0.000
83	A	127	THR	0	-0.037	-0.039	10.042	2.165	2.165	0.000	0.000	0.000	0.000
84	A	128	ARG	1	0.904	0.975	10.486	-15.835	-15.835	0.000	0.000	0.000	0.000
85	A	129	ASN	0	-0.041	-0.027	10.742	-1.181	-1.181	0.000	0.000	0.000	0.000
86	A	130	PRO	0	0.018	0.006	5.913	0.462	0.462	0.000	0.000	0.000	0.000
87	A	131	PRO	0	0.010	0.015	5.913	-2.750	-2.750	0.000	0.000	0.000	0.000
88	A	132	SER	0	-0.064	-0.035	7.454	2.215	2.215	0.000	0.000	0.000	0.000
89	A	133	GLU	-1	-0.861	-0.933	7.417	30.552	30.552	0.000	0.000	0.000	0.000
90	A	134	SER	0	0.002	-0.010	9.087	-3.257	-3.257	0.000	0.000	0.000	0.000
91	A	135	GLU	-1	-0.870	-0.937	12.399	17.116	17.116	0.000	0.000	0.000	0.000
92	A	136	GLY	0	-0.046	-0.033	13.267	-1.348	-1.348	0.000	0.000	0.000	0.000
93	A	137	SER	0	-0.033	-0.038	11.822	-0.425	-0.425	0.000	0.000	0.000	0.000
94	A	138	ASP	-1	-0.806	-0.870	9.450	25.714	25.714	0.000	0.000	0.000	0.000
95	A	139	GLY	0	0.030	0.033	5.993	4.302	4.302	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.672	0.814	6.647	-24.728	-24.728	0.000	0.000	0.000	0.000
97	A	141	PHE	0	-0.003	-0.014	9.615	0.053	0.053	0.000	0.000	0.000	0.000
98	A	142	LEU	0	-0.039	-0.020	5.401	-1.258	-1.258	0.000	0.000	0.000	0.000
99	A	143	ILE	0	0.038	0.037	8.971	-1.108	-1.108	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.018	0.011	11.303	1.430	1.430	0.000	0.000	0.000	0.000
101	A	145	TYR	0	0.042	0.016	11.585	-1.265	-1.265	0.000	0.000	0.000	0.000
102	A	146	ASP	-1	-0.826	-0.870	13.339	15.151	15.151	0.000	0.000	0.000	0.000
103	A	147	ARG	1	0.843	0.930	15.642	-16.726	-16.726	0.000	0.000	0.000	0.000
104	A	148	THR	0	-0.014	-0.024	16.967	-0.310	-0.310	0.000	0.000	0.000	0.000
105	A	149	LEU	0	-0.035	-0.006	14.995	-0.707	-0.707	0.000	0.000	0.000	0.000
106	A	150	VAL	0	0.009	0.008	13.487	0.913	0.913	0.000	0.000	0.000	0.000
107	A	151	ILE	0	0.006	-0.005	9.518	-1.329	-1.329	0.000	0.000	0.000	0.000
108	A	152	LYS	1	0.868	0.942	10.771	-17.482	-17.482	0.000	0.000	0.000	0.000
109	A	153	GLU	-1	-0.786	-0.879	10.337	28.558	28.558	0.000	0.000	0.000	0.000
110	A	154	VAL	0	-0.064	-0.034	12.170	-2.078	-2.078	0.000	0.000	0.000	0.000
111	A	155	SER	0	0.042	0.030	15.007	0.929	0.929	0.000	0.000	0.000	0.000
112	A	156	SER	0	0.042	0.011	17.395	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	157	GLU	-1	-0.927	-0.963	19.088	13.133	13.133	0.000	0.000	0.000	0.000
114	A	158	ASP	-1	-0.774	-0.905	18.588	16.675	16.675	0.000	0.000	0.000	0.000
115	A	159	ILE	0	-0.022	-0.018	17.115	-0.297	-0.297	0.000	0.000	0.000	0.000
116	A	160	ALA	0	0.002	0.017	20.645	-0.518	-0.518	0.000	0.000	0.000	0.000
117	A	161	ASP	-1	-0.848	-0.924	24.182	11.777	11.777	0.000	0.000	0.000	0.000
118	A	162	MET	0	-0.043	-0.030	20.757	-0.558	-0.558	0.000	0.000	0.000	0.000
119	A	163	HIS	0	-0.071	-0.047	21.152	-0.338	-0.338	0.000	0.000	0.000	0.000
120	A	164	SER	0	-0.041	-0.014	25.378	-0.579	-0.579	0.000	0.000	0.000	0.000
121	A	165	ASN	0	-0.047	-0.023	26.005	-0.356	-0.356	0.000	0.000	0.000	0.000
122	A	166	LEU	0	0.020	0.009	24.169	-0.395	-0.395	0.000	0.000	0.000	0.000
123	A	167	SER	0	0.020	0.012	27.099	-0.286	-0.286	0.000	0.000	0.000	0.000
124	A	168	ASN	0	0.019	0.002	30.613	-0.289	-0.289	0.000	0.000	0.000	0.000
125	A	169	TYR	0	0.004	-0.009	25.075	-0.244	-0.244	0.000	0.000	0.000	0.000
126	A	170	HIS	0	-0.008	-0.010	28.869	-0.280	-0.280	0.000	0.000	0.000	0.000
127	A	171	GLN	0	-0.009	-0.012	30.395	-0.488	-0.488	0.000	0.000	0.000	0.000
128	A	172	TYR	0	-0.045	-0.051	32.138	-0.436	-0.436	0.000	0.000	0.000	0.000
129	A	173	ILE	0	0.003	0.006	28.625	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	174	VAL	0	-0.033	-0.012	32.055	-0.118	-0.118	0.000	0.000	0.000	0.000
131	A	175	LYS	1	0.924	0.968	34.672	-8.072	-8.072	0.000	0.000	0.000	0.000
132	A	176	CYS	0	-0.096	-0.047	33.764	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	177	HIS	0	0.011	0.003	34.517	0.249	0.249	0.000	0.000	0.000	0.000
134	A	178	GLY	0	0.050	0.033	30.371	0.080	0.080	0.000	0.000	0.000	0.000
135	A	179	ASN	0	-0.048	-0.031	29.867	0.368	0.368	0.000	0.000	0.000	0.000
136	A	180	THR	0	-0.004	0.016	29.255	-0.281	-0.281	0.000	0.000	0.000	0.000
137	A	181	LEU	0	-0.028	-0.011	29.369	0.030	0.030	0.000	0.000	0.000	0.000
138	A	182	LEU	0	0.021	0.016	27.181	0.190	0.190	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.032	0.021	21.693	0.106	0.106	0.000	0.000	0.000	0.000
140	A	184	GLN	0	0.031	0.045	22.869	0.182	0.182	0.000	0.000	0.000	0.000
141	A	185	PHE	0	0.037	0.002	20.204	0.812	0.812	0.000	0.000	0.000	0.000
142	A	186	LEU	0	0.030	0.009	18.624	-0.646	-0.646	0.000	0.000	0.000	0.000
143	A	187	GLY	0	-0.005	0.003	17.801	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	188	MET	0	-0.001	0.036	16.754	0.715	0.715	0.000	0.000	0.000	0.000
145	A	189	TYR	0	-0.011	-0.019	12.977	-0.889	-0.889	0.000	0.000	0.000	0.000
146	A	190	ARG	1	0.785	0.883	12.787	-19.306	-19.306	0.000	0.000	0.000	0.000
147	A	191	VAL	0	0.006	0.028	7.438	-1.966	-1.966	0.000	0.000	0.000	0.000
148	A	192	SER	0	-0.011	-0.042	10.477	-0.590	-0.590	0.000	0.000	0.000	0.000
149	A	193	VAL	0	-0.025	-0.011	6.090	-1.021	-1.021	0.000	0.000	0.000	0.000
150	A	194	ASP	-1	-0.889	-0.940	9.495	24.635	24.635	0.000	0.000	0.000	0.000
151	A	195	ASN	0	-0.105	-0.067	11.662	-2.181	-2.181	0.000	0.000	0.000	0.000
152	A	196	GLU	-1	-0.880	-0.903	10.399	26.567	26.567	0.000	0.000	0.000	0.000
153	A	197	ASP	-1	-0.803	-0.890	11.552	21.875	21.875	0.000	0.000	0.000	0.000
154	A	198	SER	0	0.060	0.037	8.971	-0.186	-0.186	0.000	0.000	0.000	0.000
155	A	199	TYR	0	-0.031	-0.037	11.051	0.088	0.088	0.000	0.000	0.000	0.000
156	A	200	MET	0	0.008	0.016	8.318	0.853	0.853	0.000	0.000	0.000	0.000
157	A	201	LEU	0	-0.029	-0.017	12.327	-1.551	-1.551	0.000	0.000	0.000	0.000
158	A	202	VAL	0	0.002	0.005	13.295	0.704	0.704	0.000	0.000	0.000	0.000
159	A	203	MET	0	-0.031	-0.020	15.618	-1.673	-1.673	0.000	0.000	0.000	0.000
160	A	204	ARG	1	0.863	0.931	17.409	-12.605	-12.605	0.000	0.000	0.000	0.000
161	A	205	ASN	0	-0.030	-0.019	18.140	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	206	MET	0	0.000	0.004	19.623	-0.640	-0.640	0.000	0.000	0.000	0.000
163	A	207	PHE	0	-0.032	-0.023	21.243	-0.722	-0.722	0.000	0.000	0.000	0.000
164	A	208	SER	0	0.020	0.019	22.018	0.326	0.326	0.000	0.000	0.000	0.000
165	A	209	HIS	0	0.059	0.026	20.427	0.223	0.223	0.000	0.000	0.000	0.000
166	A	210	ARG	1	0.912	0.957	21.368	-11.388	-11.388	0.000	0.000	0.000	0.000
167	A	211	LEU	0	0.000	-0.005	24.136	0.120	0.120	0.000	0.000	0.000	0.000
168	A	212	PRO	0	-0.007	0.003	23.419	0.426	0.426	0.000	0.000	0.000	0.000
169	A	213	VAL	0	-0.015	0.002	22.324	-0.461	-0.461	0.000	0.000	0.000	0.000
170	A	214	HIS	0	0.008	0.010	24.645	0.523	0.523	0.000	0.000	0.000	0.000
171	A	215	ARG	1	0.898	0.940	27.370	-9.943	-9.943	0.000	0.000	0.000	0.000
172	A	216	LYS	1	0.909	0.942	20.523	-14.731	-14.731	0.000	0.000	0.000	0.000
173	A	217	TYR	0	-0.047	-0.024	26.638	-0.228	-0.228	0.000	0.000	0.000	0.000
174	A	218	ASP	-1	-0.750	-0.859	25.843	12.036	12.036	0.000	0.000	0.000	0.000
175	A	219	LEU	0	-0.033	-0.019	27.722	-0.368	-0.368	0.000	0.000	0.000	0.000
176	A	220	LYS	1	0.838	0.920	26.797	-11.458	-11.458	0.000	0.000	0.000	0.000
177	A	221	GLY	0	-0.050	-0.046	32.160	-0.435	-0.435	0.000	0.000	0.000	0.000
178	A	239	THR	0	0.013	-0.006	21.984	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	240	LEU	0	0.002	0.030	24.842	-0.183	-0.183	0.000	0.000	0.000	0.000
180	A	241	ARG	1	0.918	0.935	26.100	-11.528	-11.528	0.000	0.000	0.000	0.000
181	A	242	ASP	-1	-0.761	-0.864	30.162	9.348	9.348	0.000	0.000	0.000	0.000
182	A	243	MET	0	-0.034	-0.017	33.480	-0.227	-0.227	0.000	0.000	0.000	0.000
183	A	244	ASP	-1	-0.784	-0.876	32.660	9.246	9.246	0.000	0.000	0.000	0.000
184	A	245	PHE	0	-0.033	-0.009	33.419	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	246	LEU	0	-0.025	0.000	35.250	-0.217	-0.217	0.000	0.000	0.000	0.000
186	A	247	ASN	0	0.009	-0.004	36.595	0.086	0.086	0.000	0.000	0.000	0.000
187	A	248	LYS	1	0.766	0.861	33.454	-9.309	-9.309	0.000	0.000	0.000	0.000
188	A	249	ASN	0	-0.043	-0.029	37.817	0.050	0.050	0.000	0.000	0.000	0.000
189	A	250	GLN	0	0.021	0.025	36.302	0.034	0.034	0.000	0.000	0.000	0.000
190	A	251	LYS	1	0.826	0.897	37.267	-8.416	-8.416	0.000	0.000	0.000	0.000
191	A	252	VAL	0	0.016	0.010	37.819	0.186	0.186	0.000	0.000	0.000	0.000
192	A	253	TYR	0	-0.013	-0.025	40.187	-0.221	-0.221	0.000	0.000	0.000	0.000
193	A	254	ILE	0	-0.012	0.002	38.033	0.148	0.148	0.000	0.000	0.000	0.000
194	A	255	GLY	0	-0.006	-0.009	41.009	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	256	GLU	-1	-0.917	-0.963	40.822	7.388	7.388	0.000	0.000	0.000	0.000
196	A	257	GLU	-1	-0.948	-0.974	35.714	8.777	8.777	0.000	0.000	0.000	0.000
197	A	258	GLU	-1	-0.894	-0.928	39.004	7.413	7.413	0.000	0.000	0.000	0.000
198	A	259	LYS	1	0.958	0.975	39.539	-7.761	-7.761	0.000	0.000	0.000	0.000
199	A	260	LYS	1	0.816	0.901	40.037	-7.143	-7.143	0.000	0.000	0.000	0.000
200	A	261	ILE	0	0.024	0.008	37.656	0.052	0.052	0.000	0.000	0.000	0.000
201	A	262	PHE	0	0.010	0.000	32.641	0.190	0.190	0.000	0.000	0.000	0.000
202	A	263	LEU	0	0.025	0.004	36.389	0.179	0.179	0.000	0.000	0.000	0.000
203	A	264	GLU	-1	-0.854	-0.924	38.898	7.562	7.562	0.000	0.000	0.000	0.000
204	A	265	LYS	1	0.761	0.893	31.900	-9.862	-9.862	0.000	0.000	0.000	0.000
205	A	266	LEU	0	0.050	0.018	33.584	0.053	0.053	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.861	0.915	35.501	-7.560	-7.560	0.000	0.000	0.000	0.000
207	A	268	ARG	1	0.900	0.955	35.595	-8.788	-8.788	0.000	0.000	0.000	0.000
208	A	269	ASP	-1	-0.727	-0.856	32.214	9.872	9.872	0.000	0.000	0.000	0.000
209	A	270	VAL	0	0.036	0.016	33.578	0.217	0.217	0.000	0.000	0.000	0.000
210	A	271	GLU	-1	-0.889	-0.921	35.092	7.798	7.798	0.000	0.000	0.000	0.000
211	A	272	PHE	0	-0.013	-0.008	30.192	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	273	LEU	0	0.015	0.013	29.781	0.056	0.056	0.000	0.000	0.000	0.000
213	A	274	VAL	0	-0.018	-0.021	33.203	0.026	0.026	0.000	0.000	0.000	0.000
214	A	275	GLN	0	-0.057	-0.028	36.443	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	276	LEU	0	-0.033	-0.004	31.223	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	277	LYS	1	0.882	0.932	33.827	-8.779	-8.779	0.000	0.000	0.000	0.000
217	A	278	ILE	0	-0.024	-0.004	29.047	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	279	MET	0	-0.041	-0.022	28.057	-0.327	-0.327	0.000	0.000	0.000	0.000
219	A	280	ASP	-1	-0.896	-0.973	29.901	10.757	10.757	0.000	0.000	0.000	0.000
220	A	281	TYR	0	0.071	0.053	28.332	0.255	0.255	0.000	0.000	0.000	0.000
221	A	282	SER	0	-0.030	-0.014	26.893	-0.320	-0.320	0.000	0.000	0.000	0.000
222	A	283	LEU	0	-0.003	0.006	28.352	0.129	0.129	0.000	0.000	0.000	0.000
223	A	284	LEU	0	0.008	0.019	22.399	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	285	LEU	0	0.012	0.001	26.396	-0.329	-0.329	0.000	0.000	0.000	0.000
225	A	286	GLY	0	0.037	0.008	26.516	0.422	0.422	0.000	0.000	0.000	0.000
226	A	287	ILE	0	-0.023	-0.005	27.361	-0.388	-0.388	0.000	0.000	0.000	0.000
227	A	288	HIS	0	0.025	0.002	28.335	0.316	0.316	0.000	0.000	0.000	0.000
228	A	289	ASP	-1	-0.897	-0.953	29.907	9.233	9.233	0.000	0.000	0.000	0.000
229	A	290	ILE	0	-0.031	-0.007	31.254	0.216	0.216	0.000	0.000	0.000	0.000
230	A	366	GLU	-1	-0.799	-0.874	35.841	8.316	8.316	0.000	0.000	0.000	0.000
231	A	367	VAL	0	-0.002	0.000	30.811	0.013	0.013	0.000	0.000	0.000	0.000
232	A	368	TYR	0	-0.005	-0.028	30.772	0.185	0.185	0.000	0.000	0.000	0.000
233	A	369	PHE	0	-0.045	-0.022	26.036	0.016	0.016	0.000	0.000	0.000	0.000
234	A	370	MET	0	-0.013	-0.015	27.899	0.108	0.108	0.000	0.000	0.000	0.000
235	A	371	GLY	0	0.032	0.022	27.284	-0.152	-0.152	0.000	0.000	0.000	0.000
236	A	372	LEU	0	-0.044	-0.009	27.442	0.104	0.104	0.000	0.000	0.000	0.000
237	A	373	ILE	0	0.022	-0.001	20.978	0.265	0.265	0.000	0.000	0.000	0.000
238	A	374	ASP	-1	-0.845	-0.902	23.637	13.519	13.519	0.000	0.000	0.000	0.000
239	A	375	ILE	0	-0.073	-0.058	24.868	-0.444	-0.444	0.000	0.000	0.000	0.000
240	A	376	LEU	0	0.007	0.009	23.849	-0.085	-0.085	0.000	0.000	0.000	0.000
241	A	404	HIS	0	-0.005	-0.026	38.390	0.028	0.028	0.000	0.000	0.000	0.000
242	A	405	PRO	0	0.044	0.033	36.793	-0.073	-0.073	0.000	0.000	0.000	0.000
243	A	406	GLU	-1	-0.771	-0.886	37.924	7.565	7.565	0.000	0.000	0.000	0.000
244	A	407	GLN	0	-0.041	-0.012	40.760	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	408	TYR	0	-0.048	-0.034	32.154	-0.260	-0.260	0.000	0.000	0.000	0.000
246	A	409	ALA	0	0.050	0.027	37.008	0.023	0.023	0.000	0.000	0.000	0.000
247	A	410	LYS	1	0.806	0.883	38.012	-7.398	-7.398	0.000	0.000	0.000	0.000
248	A	411	ARG	1	0.947	0.985	38.330	-8.208	-8.208	0.000	0.000	0.000	0.000
249	A	412	PHE	0	0.013	0.019	31.459	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	413	LEU	0	0.022	-0.006	36.603	0.011	0.011	0.000	0.000	0.000	0.000
251	A	414	ASP	-1	-0.943	-0.944	38.460	7.381	7.381	0.000	0.000	0.000	0.000
252	A	415	PHE	0	0.011	-0.002	34.704	0.004	0.004	0.000	0.000	0.000	0.000
253	A	416	ILE	0	-0.058	-0.025	33.650	0.041	0.041	0.000	0.000	0.000	0.000
254	A	417	THR	0	-0.106	-0.049	36.832	-0.146	-0.146	0.000	0.000	0.000	0.000

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