FMO DATABASE

FMODB ID: JQVL9

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	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	-3532926.226667
FMO2-HF: Nuclear repulsion	3427646.929863
FMO2-HF: Total energy	-105279.296804
FMO2-MP2: Total energy	-105585.486824

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.
16.038	24.051	3.419	-5.005	-6.427	0.046

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 : -0.908 / 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	0.053	0.027	3.609	-10.309	-8.088	-0.006	-1.013	-1.202	0.002
4	A	48	VAL	0	0.091	0.046	2.562	-21.332	-17.067	3.398	-3.281	-4.382	0.040
5	A	49	GLY	0	0.027	0.012	3.166	-14.201	-13.026	0.029	-0.683	-0.522	0.004
6	A	50	VAL	0	-0.024	-0.023	4.376	-7.686	-7.519	0.000	-0.023	-0.143	0.000
7	A	51	PHE	0	-0.060	-0.032	6.754	-5.896	-5.896	0.000	0.000	0.000	0.000
8	A	52	LEU	0	0.013	0.003	6.083	-4.018	-4.018	0.000	0.000	0.000	0.000
9	A	53	TRP	0	0.023	0.014	9.032	-2.955	-2.955	0.000	0.000	0.000	0.000
10	A	54	GLY	0	0.040	0.002	11.049	-2.089	-2.089	0.000	0.000	0.000	0.000
11	A	55	VAL	0	0.014	0.015	12.067	-1.726	-1.726	0.000	0.000	0.000	0.000
12	A	56	ALA	0	0.016	0.004	13.103	-1.485	-1.485	0.000	0.000	0.000	0.000
13	A	57	HIS	0	-0.049	-0.020	14.787	-0.906	-0.906	0.000	0.000	0.000	0.000
14	A	58	SER	0	-0.002	-0.030	16.533	-0.792	-0.792	0.000	0.000	0.000	0.000
15	A	59	ILE	0	-0.033	0.014	16.337	-1.142	-1.142	0.000	0.000	0.000	0.000
16	A	60	ASN	0	-0.054	-0.052	17.866	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	61	GLU	-1	-0.873	-0.921	20.431	13.302	13.302	0.000	0.000	0.000	0.000
18	A	62	LEU	0	-0.051	-0.048	21.994	-0.790	-0.790	0.000	0.000	0.000	0.000
19	A	63	SER	0	-0.132	-0.053	23.523	-0.782	-0.782	0.000	0.000	0.000	0.000
20	A	64	GLN	0	-0.016	-0.010	24.055	-0.461	-0.461	0.000	0.000	0.000	0.000
21	A	65	VAL	0	-0.038	-0.005	27.337	-0.497	-0.497	0.000	0.000	0.000	0.000
22	A	66	PRO	0	-0.019	-0.011	29.204	0.137	0.137	0.000	0.000	0.000	0.000
23	A	67	PRO	0	0.010	0.001	30.134	0.040	0.040	0.000	0.000	0.000	0.000
24	A	68	PRO	0	0.006	0.004	31.289	-0.328	-0.328	0.000	0.000	0.000	0.000
25	A	69	VAL	0	0.010	0.002	34.341	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	70	MET	0	-0.053	-0.041	36.362	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	71	LEU	0	-0.002	0.019	30.055	0.033	0.033	0.000	0.000	0.000	0.000
28	A	72	LEU	0	0.006	0.009	33.673	-0.251	-0.251	0.000	0.000	0.000	0.000
29	A	73	PRO	0	0.070	0.015	32.971	0.322	0.322	0.000	0.000	0.000	0.000
30	A	74	ASP	-1	-0.834	-0.919	32.276	9.539	9.539	0.000	0.000	0.000	0.000
31	A	75	ASP	-1	-0.808	-0.890	29.454	10.524	10.524	0.000	0.000	0.000	0.000
32	A	76	PHE	0	-0.025	-0.032	28.039	0.548	0.548	0.000	0.000	0.000	0.000
33	A	77	LYS	1	0.754	0.875	27.764	-9.245	-9.245	0.000	0.000	0.000	0.000
34	A	78	ALA	0	-0.018	0.011	26.954	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	79	SER	0	-0.067	-0.055	22.003	0.674	0.674	0.000	0.000	0.000	0.000
36	A	80	SER	0	0.026	0.024	21.583	-0.652	-0.652	0.000	0.000	0.000	0.000
37	A	81	LYS	1	0.949	0.965	19.133	-13.443	-13.443	0.000	0.000	0.000	0.000
38	A	82	ILE	0	0.029	0.024	17.321	-0.705	-0.705	0.000	0.000	0.000	0.000
39	A	83	LYS	1	0.901	0.950	17.028	-14.324	-14.324	0.000	0.000	0.000	0.000
40	A	84	VAL	0	0.024	0.024	15.397	-1.064	-1.064	0.000	0.000	0.000	0.000
41	A	85	ASN	0	-0.032	-0.027	16.319	1.085	1.085	0.000	0.000	0.000	0.000
42	A	86	ASN	0	0.009	0.017	16.646	-0.978	-0.978	0.000	0.000	0.000	0.000
43	A	87	HIS	0	0.003	-0.006	17.549	1.024	1.024	0.000	0.000	0.000	0.000
44	A	88	LEU	0	-0.009	-0.003	18.107	-0.470	-0.470	0.000	0.000	0.000	0.000
45	A	89	PHE	0	-0.007	-0.003	15.498	-0.232	-0.232	0.000	0.000	0.000	0.000
46	A	90	HIS	0	0.064	0.023	11.545	0.627	0.627	0.000	0.000	0.000	0.000
47	A	91	ARG	1	0.927	0.940	10.708	-20.942	-20.942	0.000	0.000	0.000	0.000
48	A	92	GLU	-1	-0.968	-0.951	8.616	23.638	23.638	0.000	0.000	0.000	0.000
49	A	93	ASN	0	-0.017	-0.008	4.639	-0.044	0.023	-0.001	-0.003	-0.063	0.000
50	A	94	LEU	0	0.018	0.017	5.257	3.934	3.934	0.000	0.000	0.000	0.000
51	A	95	PRO	0	0.009	0.006	6.355	-3.068	-3.068	0.000	0.000	0.000	0.000
52	A	96	SER	0	0.046	0.020	9.361	-1.086	-1.086	0.000	0.000	0.000	0.000
53	A	97	HIS	0	-0.094	-0.058	12.577	-2.323	-2.323	0.000	0.000	0.000	0.000
54	A	98	PHE	0	0.032	0.043	10.780	0.626	0.626	0.000	0.000	0.000	0.000
55	A	99	LYS	1	0.814	0.903	12.466	-21.862	-21.862	0.000	0.000	0.000	0.000
56	A	100	PHE	0	0.061	0.043	11.576	1.579	1.579	0.000	0.000	0.000	0.000
57	A	101	LYS	1	0.877	0.952	14.472	-17.097	-17.097	0.000	0.000	0.000	0.000
58	A	102	GLU	-1	-0.757	-0.854	16.180	17.011	17.011	0.000	0.000	0.000	0.000
59	A	103	TYR	0	-0.014	-0.033	17.186	-1.328	-1.328	0.000	0.000	0.000	0.000
60	A	104	CYS	0	-0.055	-0.010	20.718	0.057	0.057	0.000	0.000	0.000	0.000
61	A	105	PRO	0	0.043	0.022	22.269	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	106	GLN	0	0.068	0.031	23.536	0.222	0.222	0.000	0.000	0.000	0.000
63	A	107	VAL	0	0.064	0.030	26.122	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	108	PHE	0	0.014	0.009	21.814	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	109	ARG	1	0.890	0.942	23.931	-11.971	-11.971	0.000	0.000	0.000	0.000
66	A	110	ASN	0	-0.035	-0.009	25.079	-0.370	-0.370	0.000	0.000	0.000	0.000
67	A	111	LEU	0	-0.068	-0.047	25.105	-0.295	-0.295	0.000	0.000	0.000	0.000
68	A	112	ARG	1	0.824	0.915	20.275	-14.830	-14.830	0.000	0.000	0.000	0.000
69	A	113	ASP	-1	-0.860	-0.924	24.772	10.506	10.506	0.000	0.000	0.000	0.000
70	A	114	ARG	1	0.898	0.949	27.657	-10.148	-10.148	0.000	0.000	0.000	0.000
71	A	115	PHE	0	-0.045	-0.019	24.661	-0.282	-0.282	0.000	0.000	0.000	0.000
72	A	116	GLY	0	-0.025	0.003	26.505	0.184	0.184	0.000	0.000	0.000	0.000
73	A	117	ILE	0	-0.039	-0.042	21.025	0.340	0.340	0.000	0.000	0.000	0.000
74	A	118	ASP	-1	-0.803	-0.891	24.020	12.430	12.430	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.754	-0.864	21.280	14.348	14.348	0.000	0.000	0.000	0.000
76	A	120	GLN	0	0.019	0.007	19.778	1.217	1.217	0.000	0.000	0.000	0.000
77	A	121	ASP	-1	-0.880	-0.929	19.301	13.913	13.913	0.000	0.000	0.000	0.000
78	A	122	TYR	0	-0.047	-0.050	16.227	0.942	0.942	0.000	0.000	0.000	0.000
79	A	123	LEU	0	0.018	0.026	14.724	1.294	1.294	0.000	0.000	0.000	0.000
80	A	124	VAL	0	-0.056	-0.040	14.789	1.530	1.530	0.000	0.000	0.000	0.000
81	A	125	SER	0	-0.038	-0.052	14.667	1.472	1.472	0.000	0.000	0.000	0.000
82	A	126	LEU	0	-0.040	-0.012	10.769	1.307	1.307	0.000	0.000	0.000	0.000
83	A	127	THR	0	-0.045	-0.033	9.993	2.232	2.232	0.000	0.000	0.000	0.000
84	A	128	ARG	1	0.907	0.977	10.264	-15.777	-15.777	0.000	0.000	0.000	0.000
85	A	129	ASN	0	-0.052	-0.031	10.696	-1.150	-1.150	0.000	0.000	0.000	0.000
86	A	130	PRO	0	0.013	0.003	5.760	0.461	0.461	0.000	0.000	0.000	0.000
87	A	131	PRO	0	0.011	0.017	5.663	-2.978	-2.978	0.000	0.000	0.000	0.000
88	A	132	SER	0	-0.045	-0.011	6.417	3.878	3.878	0.000	0.000	0.000	0.000
89	A	133	GLU	-1	-0.851	-0.928	6.733	31.963	31.963	0.000	0.000	0.000	0.000
90	A	134	SER	0	-0.029	-0.029	8.539	-3.154	-3.154	0.000	0.000	0.000	0.000
91	A	135	GLU	-1	-0.895	-0.951	11.873	18.605	18.605	0.000	0.000	0.000	0.000
92	A	136	GLY	0	-0.059	-0.034	13.039	-1.623	-1.623	0.000	0.000	0.000	0.000
93	A	137	SER	0	-0.057	-0.056	11.878	-0.656	-0.656	0.000	0.000	0.000	0.000
94	A	138	ASP	-1	-0.806	-0.869	9.625	25.593	25.593	0.000	0.000	0.000	0.000
95	A	139	GLY	0	0.035	0.036	6.284	3.596	3.596	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.712	0.840	6.881	-24.903	-24.903	0.000	0.000	0.000	0.000
97	A	141	PHE	0	-0.069	-0.037	9.541	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	142	LEU	0	0.003	-0.019	5.030	-0.148	-0.030	-0.001	-0.002	-0.115	0.000
99	A	143	ILE	0	-0.010	0.021	8.805	-1.292	-1.292	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.063	0.022	10.828	1.190	1.190	0.000	0.000	0.000	0.000
101	A	145	TYR	0	0.043	0.011	11.337	-1.018	-1.018	0.000	0.000	0.000	0.000
102	A	146	ASP	-1	-0.813	-0.869	12.903	15.164	15.164	0.000	0.000	0.000	0.000
103	A	147	ARG	1	0.881	0.947	15.053	-17.395	-17.395	0.000	0.000	0.000	0.000
104	A	148	THR	0	-0.036	-0.026	16.573	-0.556	-0.556	0.000	0.000	0.000	0.000
105	A	149	LEU	0	-0.027	-0.008	14.893	-0.748	-0.748	0.000	0.000	0.000	0.000
106	A	150	VAL	0	-0.010	-0.013	13.554	1.038	1.038	0.000	0.000	0.000	0.000
107	A	151	ILE	0	0.004	0.012	9.410	-1.619	-1.619	0.000	0.000	0.000	0.000
108	A	152	LYS	1	0.913	0.979	10.816	-17.164	-17.164	0.000	0.000	0.000	0.000
109	A	153	GLU	-1	-0.796	-0.896	10.442	28.792	28.792	0.000	0.000	0.000	0.000
110	A	154	VAL	0	-0.064	-0.040	12.484	-1.826	-1.826	0.000	0.000	0.000	0.000
111	A	155	SER	0	0.026	0.015	15.364	0.736	0.736	0.000	0.000	0.000	0.000
112	A	156	SER	0	0.045	0.007	17.294	-0.350	-0.350	0.000	0.000	0.000	0.000
113	A	157	GLU	-1	-0.952	-0.974	18.981	12.528	12.528	0.000	0.000	0.000	0.000
114	A	158	ASP	-1	-0.774	-0.905	18.615	16.541	16.541	0.000	0.000	0.000	0.000
115	A	159	ILE	0	-0.043	-0.030	17.221	-0.323	-0.323	0.000	0.000	0.000	0.000
116	A	160	ALA	0	0.013	0.019	20.832	-0.549	-0.549	0.000	0.000	0.000	0.000
117	A	161	ASP	-1	-0.837	-0.916	24.270	11.833	11.833	0.000	0.000	0.000	0.000
118	A	162	MET	0	-0.030	-0.012	21.050	-0.594	-0.594	0.000	0.000	0.000	0.000
119	A	163	HIS	0	-0.064	-0.042	21.440	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	164	SER	0	-0.044	-0.004	25.963	-0.617	-0.617	0.000	0.000	0.000	0.000
121	A	165	ASN	0	-0.060	-0.059	26.023	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	166	LEU	0	0.030	0.029	24.727	-0.249	-0.249	0.000	0.000	0.000	0.000
123	A	167	SER	0	0.003	0.002	27.682	-0.331	-0.331	0.000	0.000	0.000	0.000
124	A	168	ASN	0	0.023	-0.009	31.321	-0.281	-0.281	0.000	0.000	0.000	0.000
125	A	169	TYR	0	0.013	-0.005	25.487	-0.217	-0.217	0.000	0.000	0.000	0.000
126	A	170	HIS	0	-0.013	-0.015	29.303	-0.172	-0.172	0.000	0.000	0.000	0.000
127	A	171	GLN	0	-0.001	-0.004	30.760	-0.413	-0.413	0.000	0.000	0.000	0.000
128	A	172	TYR	0	-0.056	-0.057	32.199	-0.391	-0.391	0.000	0.000	0.000	0.000
129	A	173	ILE	0	0.022	0.006	28.995	-0.263	-0.263	0.000	0.000	0.000	0.000
130	A	174	VAL	0	-0.004	0.002	32.358	-0.105	-0.105	0.000	0.000	0.000	0.000
131	A	175	LYS	1	0.931	0.979	34.870	-7.987	-7.987	0.000	0.000	0.000	0.000
132	A	176	CYS	0	-0.115	-0.032	33.534	-0.128	-0.128	0.000	0.000	0.000	0.000
133	A	177	HIS	0	0.011	-0.003	34.845	0.194	0.194	0.000	0.000	0.000	0.000
134	A	178	GLY	0	0.016	0.012	30.702	0.139	0.139	0.000	0.000	0.000	0.000
135	A	179	ASN	0	-0.043	-0.036	30.195	0.400	0.400	0.000	0.000	0.000	0.000
136	A	180	THR	0	-0.025	0.013	29.538	-0.289	-0.289	0.000	0.000	0.000	0.000
137	A	181	LEU	0	-0.086	-0.038	29.294	0.226	0.226	0.000	0.000	0.000	0.000
138	A	182	LEU	0	0.037	0.022	27.323	0.128	0.128	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.046	0.027	21.786	0.093	0.093	0.000	0.000	0.000	0.000
140	A	184	GLN	0	0.023	0.040	22.503	0.042	0.042	0.000	0.000	0.000	0.000
141	A	185	PHE	0	0.033	0.000	20.515	0.807	0.807	0.000	0.000	0.000	0.000
142	A	186	LEU	0	0.020	0.023	18.553	-0.564	-0.564	0.000	0.000	0.000	0.000
143	A	187	GLY	0	0.013	0.003	17.984	-0.219	-0.219	0.000	0.000	0.000	0.000
144	A	188	MET	0	-0.001	0.021	16.796	0.418	0.418	0.000	0.000	0.000	0.000
145	A	189	TYR	0	-0.019	-0.028	13.260	-0.774	-0.774	0.000	0.000	0.000	0.000
146	A	190	ARG	1	0.874	0.951	13.139	-18.484	-18.484	0.000	0.000	0.000	0.000
147	A	191	VAL	0	-0.021	0.007	8.095	-2.082	-2.082	0.000	0.000	0.000	0.000
148	A	192	SER	0	-0.060	-0.068	10.072	1.254	1.254	0.000	0.000	0.000	0.000
149	A	193	VAL	0	-0.014	-0.010	6.584	-1.621	-1.621	0.000	0.000	0.000	0.000
150	A	194	ASP	-1	-0.897	-0.939	10.025	24.809	24.809	0.000	0.000	0.000	0.000
151	A	195	ASN	0	-0.120	-0.075	12.087	-2.179	-2.179	0.000	0.000	0.000	0.000
152	A	196	GLU	-1	-0.873	-0.919	10.935	25.318	25.318	0.000	0.000	0.000	0.000
153	A	197	ASP	-1	-0.900	-0.944	11.295	21.668	21.668	0.000	0.000	0.000	0.000
154	A	198	SER	0	0.064	0.033	9.321	1.080	1.080	0.000	0.000	0.000	0.000
155	A	199	TYR	0	-0.033	-0.033	11.392	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	200	MET	0	0.033	0.035	8.017	0.223	0.223	0.000	0.000	0.000	0.000
157	A	201	LEU	0	-0.024	-0.021	12.291	-1.744	-1.744	0.000	0.000	0.000	0.000
158	A	202	VAL	0	-0.024	-0.003	13.299	0.566	0.566	0.000	0.000	0.000	0.000
159	A	203	MET	0	-0.050	-0.033	15.443	-1.584	-1.584	0.000	0.000	0.000	0.000
160	A	204	ARG	1	0.909	0.947	17.125	-12.530	-12.530	0.000	0.000	0.000	0.000
161	A	205	ASN	0	-0.019	-0.024	17.498	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	206	MET	0	-0.006	0.002	19.091	-0.587	-0.587	0.000	0.000	0.000	0.000
163	A	207	PHE	0	-0.061	-0.029	20.520	-0.714	-0.714	0.000	0.000	0.000	0.000
164	A	208	SER	0	0.064	0.037	21.905	0.082	0.082	0.000	0.000	0.000	0.000
165	A	209	HIS	0	0.029	0.017	19.906	0.046	0.046	0.000	0.000	0.000	0.000
166	A	210	ARG	1	0.890	0.942	20.910	-11.781	-11.781	0.000	0.000	0.000	0.000
167	A	211	LEU	0	-0.001	-0.011	23.957	0.042	0.042	0.000	0.000	0.000	0.000
168	A	212	PRO	0	-0.014	0.009	23.003	0.403	0.403	0.000	0.000	0.000	0.000
169	A	213	VAL	0	-0.006	-0.013	22.386	-0.528	-0.528	0.000	0.000	0.000	0.000
170	A	214	HIS	0	0.004	0.013	24.512	0.417	0.417	0.000	0.000	0.000	0.000
171	A	215	ARG	1	0.898	0.922	26.967	-10.031	-10.031	0.000	0.000	0.000	0.000
172	A	216	LYS	1	0.987	0.986	20.742	-14.505	-14.505	0.000	0.000	0.000	0.000
173	A	217	TYR	0	-0.025	-0.014	26.448	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	218	ASP	-1	-0.784	-0.897	25.790	12.272	12.272	0.000	0.000	0.000	0.000
175	A	219	LEU	0	0.002	-0.012	27.787	-0.266	-0.266	0.000	0.000	0.000	0.000
176	A	220	LYS	1	0.874	0.943	27.632	-11.239	-11.239	0.000	0.000	0.000	0.000
177	A	221	GLY	0	-0.037	-0.042	32.274	-0.345	-0.345	0.000	0.000	0.000	0.000
178	A	239	THR	0	0.017	-0.011	22.025	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	240	LEU	0	0.003	0.020	24.947	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	241	ARG	1	0.965	0.967	26.049	-11.788	-11.788	0.000	0.000	0.000	0.000
181	A	242	ASP	-1	-0.842	-0.898	29.757	9.320	9.320	0.000	0.000	0.000	0.000
182	A	243	MET	0	-0.004	0.006	33.080	-0.224	-0.224	0.000	0.000	0.000	0.000
183	A	244	ASP	-1	-0.846	-0.920	32.277	9.436	9.436	0.000	0.000	0.000	0.000
184	A	245	PHE	0	-0.026	-0.014	32.967	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	246	LEU	0	-0.010	0.028	35.048	-0.182	-0.182	0.000	0.000	0.000	0.000
186	A	247	ASN	0	0.007	0.012	36.759	0.084	0.084	0.000	0.000	0.000	0.000
187	A	248	LYS	1	0.797	0.877	33.226	-9.416	-9.416	0.000	0.000	0.000	0.000
188	A	249	ASN	0	-0.041	-0.019	37.976	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	250	GLN	0	0.012	0.001	35.947	0.071	0.071	0.000	0.000	0.000	0.000
190	A	251	LYS	1	0.885	0.923	36.744	-8.428	-8.428	0.000	0.000	0.000	0.000
191	A	252	VAL	0	-0.012	0.002	37.593	0.174	0.174	0.000	0.000	0.000	0.000
192	A	253	TYR	0	-0.028	-0.041	39.622	-0.277	-0.277	0.000	0.000	0.000	0.000
193	A	254	ILE	0	-0.019	0.004	37.768	0.144	0.144	0.000	0.000	0.000	0.000
194	A	255	GLY	0	-0.011	0.008	40.882	0.004	0.004	0.000	0.000	0.000	0.000
195	A	256	GLU	-1	-0.924	-0.975	40.883	7.371	7.371	0.000	0.000	0.000	0.000
196	A	257	GLU	-1	-0.950	-0.976	35.530	8.799	8.799	0.000	0.000	0.000	0.000
197	A	258	GLU	-1	-0.850	-0.903	38.751	7.452	7.452	0.000	0.000	0.000	0.000
198	A	259	LYS	1	1.011	0.994	39.557	-7.785	-7.785	0.000	0.000	0.000	0.000
199	A	260	LYS	1	0.833	0.889	40.041	-7.039	-7.039	0.000	0.000	0.000	0.000
200	A	261	ILE	0	0.058	0.031	37.404	0.065	0.065	0.000	0.000	0.000	0.000
201	A	262	PHE	0	0.024	0.014	32.299	0.124	0.124	0.000	0.000	0.000	0.000
202	A	263	LEU	0	0.009	-0.010	36.252	0.173	0.173	0.000	0.000	0.000	0.000
203	A	264	GLU	-1	-0.887	-0.932	38.887	7.629	7.629	0.000	0.000	0.000	0.000
204	A	265	LYS	1	0.798	0.893	31.827	-9.835	-9.835	0.000	0.000	0.000	0.000
205	A	266	LEU	0	0.046	0.031	33.471	0.090	0.090	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.901	0.958	35.360	-7.611	-7.611	0.000	0.000	0.000	0.000
207	A	268	ARG	1	0.929	0.975	36.203	-8.771	-8.771	0.000	0.000	0.000	0.000
208	A	269	ASP	-1	-0.712	-0.848	32.332	9.850	9.850	0.000	0.000	0.000	0.000
209	A	270	VAL	0	0.045	0.036	33.757	0.125	0.125	0.000	0.000	0.000	0.000
210	A	271	GLU	-1	-0.893	-0.948	34.985	7.747	7.747	0.000	0.000	0.000	0.000
211	A	272	PHE	0	-0.014	-0.026	30.684	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	273	LEU	0	-0.039	-0.024	29.734	0.065	0.065	0.000	0.000	0.000	0.000
213	A	274	VAL	0	-0.011	-0.005	33.273	0.086	0.086	0.000	0.000	0.000	0.000
214	A	275	GLN	0	-0.015	0.005	36.250	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	276	LEU	0	-0.061	-0.021	31.375	-0.101	-0.101	0.000	0.000	0.000	0.000
216	A	277	LYS	1	0.853	0.905	34.208	-8.703	-8.703	0.000	0.000	0.000	0.000
217	A	278	ILE	0	-0.033	-0.013	29.486	-0.098	-0.098	0.000	0.000	0.000	0.000
218	A	279	MET	0	-0.008	-0.002	29.175	-0.219	-0.219	0.000	0.000	0.000	0.000
219	A	280	ASP	-1	-0.882	-0.957	29.969	10.785	10.785	0.000	0.000	0.000	0.000
220	A	281	TYR	0	0.074	0.025	28.283	0.226	0.226	0.000	0.000	0.000	0.000
221	A	282	SER	0	-0.062	-0.038	26.618	-0.311	-0.311	0.000	0.000	0.000	0.000
222	A	283	LEU	0	0.000	0.003	28.531	0.058	0.058	0.000	0.000	0.000	0.000
223	A	284	LEU	0	-0.007	0.005	22.485	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	285	LEU	0	-0.026	0.004	26.502	-0.345	-0.345	0.000	0.000	0.000	0.000
225	A	286	GLY	0	0.060	0.031	26.392	0.490	0.490	0.000	0.000	0.000	0.000
226	A	287	ILE	0	-0.048	-0.007	27.128	-0.478	-0.478	0.000	0.000	0.000	0.000
227	A	288	HIS	0	0.028	0.032	27.591	0.388	0.388	0.000	0.000	0.000	0.000
228	A	289	ASP	-1	-0.965	-0.981	29.376	9.495	9.495	0.000	0.000	0.000	0.000
229	A	290	ILE	0	0.012	0.010	30.732	0.188	0.188	0.000	0.000	0.000	0.000
230	A	366	GLU	-1	-0.826	-0.898	35.111	8.368	8.368	0.000	0.000	0.000	0.000
231	A	367	VAL	0	0.012	0.008	30.159	0.044	0.044	0.000	0.000	0.000	0.000
232	A	368	TYR	0	-0.001	-0.038	30.224	0.234	0.234	0.000	0.000	0.000	0.000
233	A	369	PHE	0	-0.040	-0.013	25.546	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	370	MET	0	0.012	-0.009	27.235	0.203	0.203	0.000	0.000	0.000	0.000
235	A	371	GLY	0	0.005	-0.004	27.883	-0.176	-0.176	0.000	0.000	0.000	0.000
236	A	372	LEU	0	-0.056	-0.018	27.263	0.204	0.204	0.000	0.000	0.000	0.000
237	A	373	ILE	0	0.035	0.014	21.481	0.295	0.295	0.000	0.000	0.000	0.000
238	A	374	ASP	-1	-0.901	-0.929	23.244	13.914	13.914	0.000	0.000	0.000	0.000
239	A	375	ILE	0	-0.069	-0.032	25.136	-0.550	-0.550	0.000	0.000	0.000	0.000
240	A	376	LEU	0	0.007	0.007	24.204	-0.227	-0.227	0.000	0.000	0.000	0.000
241	A	404	HIS	0	-0.025	-0.047	38.984	0.027	0.027	0.000	0.000	0.000	0.000
242	A	405	PRO	0	0.036	0.032	37.362	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	406	GLU	-1	-0.814	-0.908	38.416	7.609	7.609	0.000	0.000	0.000	0.000
244	A	407	GLN	0	-0.078	-0.027	40.794	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	408	TYR	0	-0.024	-0.024	32.295	-0.261	-0.261	0.000	0.000	0.000	0.000
246	A	409	ALA	0	0.090	0.056	37.080	0.126	0.126	0.000	0.000	0.000	0.000
247	A	410	LYS	1	0.838	0.912	38.120	-7.324	-7.324	0.000	0.000	0.000	0.000
248	A	411	ARG	1	0.963	0.981	38.386	-8.178	-8.178	0.000	0.000	0.000	0.000
249	A	412	PHE	0	0.056	0.040	31.455	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	413	LEU	0	0.025	0.007	36.763	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	414	ASP	-1	-0.933	-0.948	38.255	7.396	7.396	0.000	0.000	0.000	0.000
252	A	415	PHE	0	0.040	0.020	34.822	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	416	ILE	0	-0.150	-0.059	33.675	0.085	0.085	0.000	0.000	0.000	0.000
254	A	417	THR	0	-0.142	-0.077	36.845	-0.211	-0.211	0.000	0.000	0.000	0.000

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