FMO DATABASE

FMODB ID: VQY51

Calculation Name: 2GK9-C-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: C

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3494391.85194
FMO2-HF: Nuclear repulsion	3389738.269894
FMO2-HF: Total energy	-104653.582046
FMO2-MP2: Total energy	-104957.374728

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(C:45:ASP)

Summations of interaction energy for fragment #1(C: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.
-21.03	-21.762	33.88	-15.827	-17.321	0.112

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.785 / q_NPA : -0.884

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	C	47	LEU	0	0.036	0.000	1.882	-30.237	-28.763	9.198	-5.234	-5.438	0.058
4	C	48	VAL	0	0.054	0.021	1.724	-29.965	-35.872	18.032	-6.235	-5.890	0.064
5	C	49	GLY	0	0.017	0.015	2.188	-20.658	-18.055	2.604	-2.430	-2.778	0.017
6	C	50	VAL	0	-0.021	-0.010	3.030	-8.485	-8.696	0.062	0.568	-0.419	-0.001
7	C	51	PHE	0	0.002	-0.004	5.925	-6.262	-6.262	0.000	0.000	0.000	0.000
8	C	52	LEU	0	-0.015	-0.002	5.608	-4.690	-4.690	0.000	0.000	0.000	0.000
9	C	53	TRP	0	-0.002	-0.004	7.045	-3.644	-3.644	0.000	0.000	0.000	0.000
10	C	54	GLY	0	0.008	-0.009	8.877	-2.542	-2.542	0.000	0.000	0.000	0.000
11	C	55	VAL	0	-0.002	-0.003	11.054	-2.129	-2.129	0.000	0.000	0.000	0.000
12	C	56	ALA	0	0.018	0.005	11.618	-1.683	-1.683	0.000	0.000	0.000	0.000
13	C	57	HIS	0	-0.080	-0.043	12.986	-0.695	-0.695	0.000	0.000	0.000	0.000
14	C	58	SER	0	-0.045	-0.049	14.974	-0.910	-0.910	0.000	0.000	0.000	0.000
15	C	59	ILE	0	0.021	0.015	16.454	-1.154	-1.154	0.000	0.000	0.000	0.000
16	C	60	ASN	0	-0.015	-0.018	16.641	-0.297	-0.297	0.000	0.000	0.000	0.000
17	C	61	GLU	-1	-0.849	-0.914	18.933	12.979	12.979	0.000	0.000	0.000	0.000
18	C	62	LEU	0	-0.015	-0.016	20.689	-0.819	-0.819	0.000	0.000	0.000	0.000
19	C	63	SER	0	-0.073	-0.029	21.956	-0.665	-0.665	0.000	0.000	0.000	0.000
20	C	64	GLN	0	-0.090	-0.036	23.095	-0.840	-0.840	0.000	0.000	0.000	0.000
21	C	65	VAL	0	-0.028	-0.006	25.390	-0.431	-0.431	0.000	0.000	0.000	0.000
22	C	66	PRO	0	0.006	0.020	27.480	0.179	0.179	0.000	0.000	0.000	0.000
23	C	67	PRO	0	0.045	0.025	28.675	0.169	0.169	0.000	0.000	0.000	0.000
24	C	68	PRO	0	-0.030	-0.011	29.923	-0.349	-0.349	0.000	0.000	0.000	0.000
25	C	69	VAL	0	0.013	-0.010	32.966	0.073	0.073	0.000	0.000	0.000	0.000
26	C	70	MET	0	-0.044	-0.024	35.333	-0.185	-0.185	0.000	0.000	0.000	0.000
27	C	71	LEU	0	-0.006	0.019	29.319	0.071	0.071	0.000	0.000	0.000	0.000
28	C	72	LEU	0	0.017	0.000	32.790	-0.331	-0.331	0.000	0.000	0.000	0.000
29	C	73	PRO	0	0.025	-0.011	32.219	0.324	0.324	0.000	0.000	0.000	0.000
30	C	74	ASP	-1	-0.825	-0.913	31.072	9.849	9.849	0.000	0.000	0.000	0.000
31	C	75	ASP	-1	-0.810	-0.899	28.409	10.941	10.941	0.000	0.000	0.000	0.000
32	C	76	PHE	0	-0.001	-0.022	26.822	0.548	0.548	0.000	0.000	0.000	0.000
33	C	77	LYS	1	0.790	0.888	27.057	-9.548	-9.548	0.000	0.000	0.000	0.000
34	C	78	ALA	0	-0.009	0.022	25.624	0.258	0.258	0.000	0.000	0.000	0.000
35	C	79	SER	0	-0.032	-0.030	20.901	0.696	0.696	0.000	0.000	0.000	0.000
36	C	80	SER	0	0.028	0.030	19.123	-0.517	-0.517	0.000	0.000	0.000	0.000
37	C	81	LYS	1	0.909	0.936	17.789	-13.771	-13.771	0.000	0.000	0.000	0.000
38	C	82	ILE	0	0.048	0.049	14.789	-0.750	-0.750	0.000	0.000	0.000	0.000
39	C	83	LYS	1	0.879	0.918	15.835	-14.570	-14.570	0.000	0.000	0.000	0.000
40	C	84	VAL	0	0.027	0.033	12.853	-1.040	-1.040	0.000	0.000	0.000	0.000
41	C	85	ASN	0	-0.022	-0.027	14.905	0.268	0.268	0.000	0.000	0.000	0.000
42	C	86	ASN	0	0.055	0.036	11.696	-1.969	-1.969	0.000	0.000	0.000	0.000
43	C	87	HIS	0	0.046	0.012	14.905	1.194	1.194	0.000	0.000	0.000	0.000
44	C	88	LEU	0	-0.065	-0.039	16.882	-0.163	-0.163	0.000	0.000	0.000	0.000
45	C	89	PHE	0	0.044	0.037	15.162	-0.218	-0.218	0.000	0.000	0.000	0.000
46	C	90	HIS	0	0.010	-0.005	7.666	0.685	0.685	0.000	0.000	0.000	0.000
47	C	91	ARG	1	0.871	0.932	8.523	-19.731	-19.731	0.000	0.000	0.000	0.000
48	C	92	GLU	-1	-0.863	-0.895	6.800	28.704	28.704	0.000	0.000	0.000	0.000
49	C	93	ASN	0	-0.023	-0.045	2.327	4.249	5.028	0.609	-0.413	-0.974	0.001
50	C	94	LEU	0	-0.007	0.014	2.180	-0.052	0.356	3.376	-2.070	-1.714	-0.027
51	C	95	PRO	0	0.019	0.012	4.916	-3.500	-3.378	-0.001	-0.013	-0.108	0.000
52	C	96	SER	0	-0.014	-0.004	7.844	-1.132	-1.132	0.000	0.000	0.000	0.000
53	C	97	HIS	0	-0.062	-0.034	11.179	-3.025	-3.025	0.000	0.000	0.000	0.000
54	C	98	PHE	0	0.044	0.038	9.833	1.746	1.746	0.000	0.000	0.000	0.000
55	C	99	LYS	1	0.896	0.933	11.441	-21.527	-21.527	0.000	0.000	0.000	0.000
56	C	100	PHE	0	0.077	0.063	10.171	2.176	2.176	0.000	0.000	0.000	0.000
57	C	101	LYS	1	0.863	0.939	12.960	-17.663	-17.663	0.000	0.000	0.000	0.000
58	C	102	GLU	-1	-0.764	-0.835	14.884	18.174	18.174	0.000	0.000	0.000	0.000
59	C	103	TYR	0	-0.009	-0.033	16.110	-1.344	-1.344	0.000	0.000	0.000	0.000
60	C	104	CYS	0	-0.011	0.013	20.057	-0.118	-0.118	0.000	0.000	0.000	0.000
61	C	105	PRO	0	0.011	0.005	20.648	-0.255	-0.255	0.000	0.000	0.000	0.000
62	C	106	GLN	0	0.055	0.020	22.352	0.251	0.251	0.000	0.000	0.000	0.000
63	C	107	VAL	0	0.003	0.008	25.187	-0.307	-0.307	0.000	0.000	0.000	0.000
64	C	108	PHE	0	-0.004	-0.007	21.029	-0.150	-0.150	0.000	0.000	0.000	0.000
65	C	109	ARG	1	0.888	0.938	23.140	-12.009	-12.009	0.000	0.000	0.000	0.000
66	C	110	ASN	0	-0.007	-0.001	23.982	-0.432	-0.432	0.000	0.000	0.000	0.000
67	C	111	LEU	0	-0.031	-0.010	23.927	-0.410	-0.410	0.000	0.000	0.000	0.000
68	C	112	ARG	1	0.765	0.859	19.480	-15.339	-15.339	0.000	0.000	0.000	0.000
69	C	113	ASP	-1	-0.814	-0.898	24.243	10.080	10.080	0.000	0.000	0.000	0.000
70	C	114	ARG	1	0.839	0.912	27.707	-10.123	-10.123	0.000	0.000	0.000	0.000
71	C	115	PHE	0	-0.027	-0.003	24.809	-0.340	-0.340	0.000	0.000	0.000	0.000
72	C	116	GLY	0	0.003	0.011	27.144	0.091	0.091	0.000	0.000	0.000	0.000
73	C	117	ILE	0	-0.087	-0.054	21.166	0.243	0.243	0.000	0.000	0.000	0.000
74	C	118	ASP	-1	-0.795	-0.894	24.091	12.254	12.254	0.000	0.000	0.000	0.000
75	C	119	ASP	-1	-0.742	-0.860	21.126	14.542	14.542	0.000	0.000	0.000	0.000
76	C	120	GLN	0	-0.021	-0.012	18.668	0.675	0.675	0.000	0.000	0.000	0.000
77	C	121	ASP	-1	-0.884	-0.941	19.569	13.735	13.735	0.000	0.000	0.000	0.000
78	C	122	TYR	0	-0.055	-0.051	16.182	0.960	0.960	0.000	0.000	0.000	0.000
79	C	123	LEU	0	-0.012	0.012	14.245	1.242	1.242	0.000	0.000	0.000	0.000
80	C	124	VAL	0	-0.002	0.007	14.482	1.467	1.467	0.000	0.000	0.000	0.000
81	C	125	SER	0	-0.058	-0.061	15.108	0.739	0.739	0.000	0.000	0.000	0.000
82	C	126	LEU	0	-0.058	-0.041	9.766	0.650	0.650	0.000	0.000	0.000	0.000
83	C	127	THR	0	-0.029	-0.039	9.933	1.860	1.860	0.000	0.000	0.000	0.000
84	C	128	ARG	1	0.879	0.956	9.967	-15.804	-15.804	0.000	0.000	0.000	0.000
85	C	129	ASN	0	-0.038	-0.031	11.080	-1.007	-1.007	0.000	0.000	0.000	0.000
86	C	130	PRO	0	0.033	0.017	6.245	-0.442	-0.442	0.000	0.000	0.000	0.000
87	C	131	PRO	0	0.012	0.013	6.738	-2.443	-2.443	0.000	0.000	0.000	0.000
88	C	132	SER	0	-0.054	-0.010	8.287	2.343	2.343	0.000	0.000	0.000	0.000
89	C	133	GLU	-1	-0.845	-0.927	7.787	34.056	34.056	0.000	0.000	0.000	0.000
90	C	134	SER	0	-0.009	-0.024	9.976	-2.601	-2.601	0.000	0.000	0.000	0.000
91	C	135	GLU	-1	-0.815	-0.895	12.063	24.164	24.164	0.000	0.000	0.000	0.000
92	C	136	GLY	0	0.004	0.015	13.720	-1.339	-1.339	0.000	0.000	0.000	0.000
93	C	137	SER	0	-0.079	-0.055	17.357	-1.367	-1.367	0.000	0.000	0.000	0.000
94	C	138	ASP	-1	-0.876	-0.934	19.354	15.877	15.877	0.000	0.000	0.000	0.000
95	C	139	GLY	0	0.015	0.014	16.599	-0.247	-0.247	0.000	0.000	0.000	0.000
96	C	140	ARG	1	0.827	0.917	6.568	-38.141	-38.141	0.000	0.000	0.000	0.000
97	C	141	PHE	0	-0.029	-0.030	12.164	0.982	0.982	0.000	0.000	0.000	0.000
98	C	142	LEU	0	0.008	-0.004	7.396	1.959	1.959	0.000	0.000	0.000	0.000
99	C	143	ILE	0	-0.013	0.004	11.287	-1.523	-1.523	0.000	0.000	0.000	0.000
100	C	144	SER	0	0.026	0.008	12.115	1.441	1.441	0.000	0.000	0.000	0.000
101	C	145	TYR	0	0.016	-0.008	12.408	-1.057	-1.057	0.000	0.000	0.000	0.000
102	C	146	ASP	-1	-0.794	-0.845	13.981	15.717	15.717	0.000	0.000	0.000	0.000
103	C	147	ARG	1	0.795	0.884	16.296	-16.908	-16.908	0.000	0.000	0.000	0.000
104	C	148	THR	0	0.011	0.007	17.906	-0.414	-0.414	0.000	0.000	0.000	0.000
105	C	149	LEU	0	-0.025	-0.002	15.481	-0.717	-0.717	0.000	0.000	0.000	0.000
106	C	150	VAL	0	-0.010	-0.002	14.940	0.835	0.835	0.000	0.000	0.000	0.000
107	C	151	ILE	0	0.011	0.006	10.115	-0.710	-0.710	0.000	0.000	0.000	0.000
108	C	152	LYS	1	0.837	0.923	13.120	-17.435	-17.435	0.000	0.000	0.000	0.000
109	C	153	GLU	-1	-0.911	-0.958	8.819	34.766	34.766	0.000	0.000	0.000	0.000
110	C	154	VAL	0	-0.055	-0.025	12.077	-1.725	-1.725	0.000	0.000	0.000	0.000
111	C	155	SER	0	0.008	-0.031	14.389	0.888	0.888	0.000	0.000	0.000	0.000
112	C	156	SER	0	0.006	-0.024	16.967	0.227	0.227	0.000	0.000	0.000	0.000
113	C	157	GLU	-1	-0.914	-0.957	18.244	13.002	13.002	0.000	0.000	0.000	0.000
114	C	158	ASP	-1	-0.763	-0.842	18.577	15.901	15.901	0.000	0.000	0.000	0.000
115	C	159	ILE	0	-0.018	-0.022	16.091	-0.374	-0.374	0.000	0.000	0.000	0.000
116	C	160	ALA	0	0.005	0.011	20.099	-0.559	-0.559	0.000	0.000	0.000	0.000
117	C	161	ASP	-1	-0.781	-0.860	23.583	12.069	12.069	0.000	0.000	0.000	0.000
118	C	162	MET	0	-0.031	-0.004	20.542	-0.700	-0.700	0.000	0.000	0.000	0.000
119	C	163	HIS	0	-0.023	-0.028	22.157	-0.032	-0.032	0.000	0.000	0.000	0.000
120	C	164	SER	0	-0.106	-0.046	25.189	-0.622	-0.622	0.000	0.000	0.000	0.000
121	C	165	ASN	0	-0.025	-0.022	26.376	-0.649	-0.649	0.000	0.000	0.000	0.000
122	C	166	LEU	0	0.015	0.015	24.101	-0.346	-0.346	0.000	0.000	0.000	0.000
123	C	167	SER	0	-0.024	-0.008	27.447	-0.252	-0.252	0.000	0.000	0.000	0.000
124	C	168	ASN	0	0.019	-0.008	30.772	-0.387	-0.387	0.000	0.000	0.000	0.000
125	C	169	TYR	0	0.016	-0.005	25.277	-0.164	-0.164	0.000	0.000	0.000	0.000
126	C	170	HIS	0	-0.002	-0.001	29.296	-0.201	-0.201	0.000	0.000	0.000	0.000
127	C	171	GLN	0	-0.005	-0.011	30.628	-0.425	-0.425	0.000	0.000	0.000	0.000
128	C	172	TYR	0	-0.069	-0.068	32.280	-0.460	-0.460	0.000	0.000	0.000	0.000
129	C	173	ILE	0	0.018	0.015	27.531	-0.194	-0.194	0.000	0.000	0.000	0.000
130	C	174	VAL	0	-0.017	-0.004	32.050	-0.132	-0.132	0.000	0.000	0.000	0.000
131	C	175	LYS	1	0.943	0.975	34.763	-8.470	-8.470	0.000	0.000	0.000	0.000
132	C	176	CYS	0	-0.050	0.018	34.027	-0.284	-0.284	0.000	0.000	0.000	0.000
133	C	177	HIS	0	-0.031	-0.026	34.745	0.009	0.009	0.000	0.000	0.000	0.000
134	C	178	GLY	0	0.054	0.045	30.619	0.028	0.028	0.000	0.000	0.000	0.000
135	C	179	ASN	0	-0.086	-0.052	30.228	0.173	0.173	0.000	0.000	0.000	0.000
136	C	180	THR	0	0.014	-0.024	29.857	-0.105	-0.105	0.000	0.000	0.000	0.000
137	C	181	LEU	0	-0.025	-0.013	30.399	0.289	0.289	0.000	0.000	0.000	0.000
138	C	182	LEU	0	-0.016	0.001	28.065	0.265	0.265	0.000	0.000	0.000	0.000
139	C	183	PRO	0	0.039	0.027	22.844	0.084	0.084	0.000	0.000	0.000	0.000
140	C	184	GLN	0	0.001	0.026	24.023	0.024	0.024	0.000	0.000	0.000	0.000
141	C	185	PHE	0	0.035	-0.003	20.500	0.655	0.655	0.000	0.000	0.000	0.000
142	C	186	LEU	0	-0.016	-0.010	18.689	-0.606	-0.606	0.000	0.000	0.000	0.000
143	C	187	GLY	0	0.036	0.013	17.492	-0.268	-0.268	0.000	0.000	0.000	0.000
144	C	188	MET	0	-0.008	0.027	16.214	0.587	0.587	0.000	0.000	0.000	0.000
145	C	189	TYR	0	-0.040	-0.027	12.497	-0.569	-0.569	0.000	0.000	0.000	0.000
146	C	190	ARG	1	0.833	0.913	12.273	-20.619	-20.619	0.000	0.000	0.000	0.000
147	C	191	VAL	0	-0.015	0.009	6.762	-2.080	-2.080	0.000	0.000	0.000	0.000
148	C	192	SER	0	-0.057	-0.059	9.980	-0.070	-0.070	0.000	0.000	0.000	0.000
149	C	193	VAL	0	0.004	-0.018	6.264	-1.148	-1.148	0.000	0.000	0.000	0.000
150	C	194	ASP	-1	-0.904	-0.946	9.503	23.228	23.228	0.000	0.000	0.000	0.000
151	C	195	ASN	0	-0.118	-0.062	12.205	-1.836	-1.836	0.000	0.000	0.000	0.000
152	C	196	GLU	-1	-0.896	-0.931	10.401	25.574	25.574	0.000	0.000	0.000	0.000
153	C	197	ASP	-1	-0.890	-0.928	10.340	24.311	24.311	0.000	0.000	0.000	0.000
154	C	198	SER	0	0.046	0.039	8.502	-0.529	-0.529	0.000	0.000	0.000	0.000
155	C	199	TYR	0	-0.027	-0.029	10.639	-0.583	-0.583	0.000	0.000	0.000	0.000
156	C	200	MET	0	0.010	0.013	7.041	1.711	1.711	0.000	0.000	0.000	0.000
157	C	201	LEU	0	0.002	0.000	12.102	-1.191	-1.191	0.000	0.000	0.000	0.000
158	C	202	VAL	0	0.018	0.013	13.501	0.803	0.803	0.000	0.000	0.000	0.000
159	C	203	MET	0	-0.001	-0.007	16.037	-1.552	-1.552	0.000	0.000	0.000	0.000
160	C	204	ARG	1	0.852	0.921	18.399	-11.863	-11.863	0.000	0.000	0.000	0.000
161	C	205	ASN	0	-0.029	-0.017	19.657	-0.227	-0.227	0.000	0.000	0.000	0.000
162	C	206	MET	0	0.032	0.019	21.103	-0.434	-0.434	0.000	0.000	0.000	0.000
163	C	207	PHE	0	-0.011	-0.016	23.112	-0.640	-0.640	0.000	0.000	0.000	0.000
164	C	208	SER	0	-0.010	0.017	23.807	0.235	0.235	0.000	0.000	0.000	0.000
165	C	209	HIS	0	0.083	0.040	21.441	0.356	0.356	0.000	0.000	0.000	0.000
166	C	210	ARG	1	0.943	0.976	21.957	-10.749	-10.749	0.000	0.000	0.000	0.000
167	C	211	LEU	0	-0.020	-0.014	24.680	-0.062	-0.062	0.000	0.000	0.000	0.000
168	C	212	PRO	0	-0.008	0.008	24.109	0.246	0.246	0.000	0.000	0.000	0.000
169	C	213	VAL	0	-0.014	-0.007	25.226	-0.500	-0.500	0.000	0.000	0.000	0.000
170	C	214	HIS	0	-0.007	-0.001	26.039	0.204	0.204	0.000	0.000	0.000	0.000
171	C	215	ARG	1	0.904	0.959	28.658	-9.667	-9.667	0.000	0.000	0.000	0.000
172	C	216	LYS	1	0.912	0.956	22.163	-14.225	-14.225	0.000	0.000	0.000	0.000
173	C	217	TYR	0	-0.032	-0.016	28.274	-0.087	-0.087	0.000	0.000	0.000	0.000
174	C	218	ASP	-1	-0.803	-0.886	27.317	11.495	11.495	0.000	0.000	0.000	0.000
175	C	239	THR	0	-0.009	-0.031	22.981	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	240	LEU	0	-0.008	0.014	25.966	-0.079	-0.079	0.000	0.000	0.000	0.000
177	C	241	ARG	1	0.956	0.976	27.035	-11.451	-11.451	0.000	0.000	0.000	0.000
178	C	242	ASP	-1	-0.833	-0.936	31.404	9.217	9.217	0.000	0.000	0.000	0.000
179	C	243	MET	0	-0.041	-0.023	34.277	-0.159	-0.159	0.000	0.000	0.000	0.000
180	C	244	ASP	-1	-0.890	-0.920	31.977	9.891	9.891	0.000	0.000	0.000	0.000
181	C	245	PHE	0	0.006	0.009	33.719	-0.064	-0.064	0.000	0.000	0.000	0.000
182	C	246	LEU	0	0.022	0.004	35.624	-0.175	-0.175	0.000	0.000	0.000	0.000
183	C	247	ASN	0	0.012	0.011	36.628	-0.170	-0.170	0.000	0.000	0.000	0.000
184	C	248	LYS	1	0.795	0.891	34.716	-9.254	-9.254	0.000	0.000	0.000	0.000
185	C	249	ASN	0	-0.036	-0.015	40.087	-0.044	-0.044	0.000	0.000	0.000	0.000
186	C	250	GLN	0	0.004	0.009	35.601	0.179	0.179	0.000	0.000	0.000	0.000
187	C	251	LYS	1	0.834	0.895	38.140	-8.633	-8.633	0.000	0.000	0.000	0.000
188	C	252	VAL	0	0.036	0.013	38.952	0.241	0.241	0.000	0.000	0.000	0.000
189	C	253	TYR	0	-0.005	-0.005	40.687	-0.127	-0.127	0.000	0.000	0.000	0.000
190	C	254	ILE	0	-0.013	-0.004	36.796	0.158	0.158	0.000	0.000	0.000	0.000
191	C	255	GLY	0	0.022	0.008	41.065	-0.077	-0.077	0.000	0.000	0.000	0.000
192	C	256	GLU	-1	-0.906	-0.932	43.900	6.785	6.785	0.000	0.000	0.000	0.000
193	C	257	GLU	-1	-0.850	-0.920	44.918	6.906	6.906	0.000	0.000	0.000	0.000
194	C	258	GLU	-1	-0.836	-0.932	39.653	7.683	7.683	0.000	0.000	0.000	0.000
195	C	259	LYS	1	0.861	0.938	40.108	-7.704	-7.704	0.000	0.000	0.000	0.000
196	C	260	LYS	1	0.831	0.898	41.428	-6.707	-6.707	0.000	0.000	0.000	0.000
197	C	261	ILE	0	0.046	0.021	39.194	0.071	0.071	0.000	0.000	0.000	0.000
198	C	262	PHE	0	-0.018	-0.019	33.642	0.156	0.156	0.000	0.000	0.000	0.000
199	C	263	LEU	0	0.020	0.002	37.887	0.193	0.193	0.000	0.000	0.000	0.000
200	C	264	GLU	-1	-0.902	-0.922	40.343	7.738	7.738	0.000	0.000	0.000	0.000
201	C	265	LYS	1	0.818	0.904	34.137	-9.268	-9.268	0.000	0.000	0.000	0.000
202	C	266	LEU	0	0.046	0.029	35.596	0.092	0.092	0.000	0.000	0.000	0.000
203	C	267	LYS	1	0.802	0.881	36.818	-7.409	-7.409	0.000	0.000	0.000	0.000
204	C	268	ARG	1	0.846	0.891	37.265	-8.403	-8.403	0.000	0.000	0.000	0.000
205	C	269	ASP	-1	-0.724	-0.820	33.180	9.721	9.721	0.000	0.000	0.000	0.000
206	C	270	VAL	0	0.030	0.017	34.289	0.211	0.211	0.000	0.000	0.000	0.000
207	C	271	GLU	-1	-0.835	-0.904	36.126	7.647	7.647	0.000	0.000	0.000	0.000
208	C	272	PHE	0	-0.019	-0.010	30.794	-0.064	-0.064	0.000	0.000	0.000	0.000
209	C	273	LEU	0	0.034	0.019	31.461	0.016	0.016	0.000	0.000	0.000	0.000
210	C	274	VAL	0	0.002	0.005	33.926	-0.003	-0.003	0.000	0.000	0.000	0.000
211	C	275	GLN	0	-0.080	-0.040	37.206	-0.044	-0.044	0.000	0.000	0.000	0.000
212	C	276	LEU	0	-0.048	-0.019	31.463	-0.081	-0.081	0.000	0.000	0.000	0.000
213	C	277	LYS	1	0.842	0.921	34.224	-8.410	-8.410	0.000	0.000	0.000	0.000
214	C	278	ILE	0	0.010	0.011	29.612	0.005	0.005	0.000	0.000	0.000	0.000
215	C	279	MET	0	-0.010	-0.007	30.243	-0.486	-0.486	0.000	0.000	0.000	0.000
216	C	280	ASP	-1	-0.912	-0.973	31.939	9.906	9.906	0.000	0.000	0.000	0.000
217	C	281	TYR	0	0.031	0.035	29.451	0.251	0.251	0.000	0.000	0.000	0.000
218	C	282	SER	0	-0.005	-0.016	28.005	-0.450	-0.450	0.000	0.000	0.000	0.000
219	C	283	LEU	0	-0.053	-0.030	29.129	0.148	0.148	0.000	0.000	0.000	0.000
220	C	284	LEU	0	0.012	0.034	23.902	-0.108	-0.108	0.000	0.000	0.000	0.000
221	C	285	LEU	0	0.002	-0.009	28.019	-0.205	-0.205	0.000	0.000	0.000	0.000
222	C	286	GLY	0	0.017	-0.004	28.130	0.330	0.330	0.000	0.000	0.000	0.000
223	C	287	ILE	0	-0.030	-0.014	29.081	-0.269	-0.269	0.000	0.000	0.000	0.000
224	C	288	HIS	0	-0.003	-0.011	29.111	0.110	0.110	0.000	0.000	0.000	0.000
225	C	289	ASP	-1	-0.863	-0.907	30.946	8.724	8.724	0.000	0.000	0.000	0.000
226	C	290	ILE	0	-0.071	-0.050	32.685	0.180	0.180	0.000	0.000	0.000	0.000
227	C	366	GLU	-1	-0.803	-0.867	35.123	8.758	8.758	0.000	0.000	0.000	0.000
228	C	367	VAL	0	-0.024	-0.007	31.764	-0.181	-0.181	0.000	0.000	0.000	0.000
229	C	368	TYR	0	-0.012	-0.040	32.314	0.230	0.230	0.000	0.000	0.000	0.000
230	C	369	PHE	0	-0.023	-0.023	27.767	0.041	0.041	0.000	0.000	0.000	0.000
231	C	370	MET	0	-0.007	-0.009	29.325	0.089	0.089	0.000	0.000	0.000	0.000
232	C	371	GLY	0	0.025	0.021	28.575	-0.180	-0.180	0.000	0.000	0.000	0.000
233	C	372	LEU	0	-0.016	-0.006	28.371	0.153	0.153	0.000	0.000	0.000	0.000
234	C	373	ILE	0	-0.026	-0.035	23.536	0.328	0.328	0.000	0.000	0.000	0.000
235	C	374	ASP	-1	-0.927	-0.935	24.232	13.236	13.236	0.000	0.000	0.000	0.000
236	C	375	ILE	0	-0.005	-0.018	25.141	-0.477	-0.477	0.000	0.000	0.000	0.000
237	C	376	LEU	0	-0.024	0.003	20.616	-0.270	-0.270	0.000	0.000	0.000	0.000
238	C	377	THR	0	-0.087	-0.074	24.658	-0.396	-0.396	0.000	0.000	0.000	0.000
239	C	404	HIS	0	-0.009	-0.014	39.900	0.179	0.179	0.000	0.000	0.000	0.000
240	C	405	PRO	0	0.092	0.036	35.993	-0.153	-0.153	0.000	0.000	0.000	0.000
241	C	406	GLU	-1	-0.810	-0.878	38.006	7.431	7.431	0.000	0.000	0.000	0.000
242	C	407	GLN	0	-0.003	-0.008	41.021	0.023	0.023	0.000	0.000	0.000	0.000
243	C	408	TYR	0	-0.033	-0.018	33.470	-0.358	-0.358	0.000	0.000	0.000	0.000
244	C	409	ALA	0	0.043	0.019	38.019	0.012	0.012	0.000	0.000	0.000	0.000
245	C	410	LYS	1	0.803	0.871	38.948	-7.247	-7.247	0.000	0.000	0.000	0.000
246	C	411	ARG	1	0.908	0.957	40.057	-7.975	-7.975	0.000	0.000	0.000	0.000
247	C	412	PHE	0	0.037	0.021	33.242	-0.008	-0.008	0.000	0.000	0.000	0.000
248	C	413	LEU	0	0.003	-0.014	38.190	0.008	0.008	0.000	0.000	0.000	0.000
249	C	414	ASP	-1	-0.964	-0.970	40.116	7.201	7.201	0.000	0.000	0.000	0.000
250	C	415	PHE	0	-0.017	-0.012	36.864	-0.046	-0.046	0.000	0.000	0.000	0.000
251	C	416	ILE	0	-0.013	0.003	35.006	0.063	0.063	0.000	0.000	0.000	0.000
252	C	417	THR	0	-0.065	-0.025	39.320	-0.066	-0.066	0.000	0.000	0.000	0.000

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