FMO DATABASE

FMODB ID: 5J5JZ

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	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3496436.092802
FMO2-HF: Nuclear repulsion	3391789.983269
FMO2-HF: Total energy	-104646.109533
FMO2-MP2: Total energy	-104950.902553

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.
-18.509	-7.332	20.116	-14.188	-17.105	0.123

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 : -0.789 / q_NPA : -0.914

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	0.049	0.012	2.036	-33.882	-27.818	5.358	-4.894	-6.528	0.062
4	C	48	VAL	0	0.051	0.023	1.898	-26.875	-28.421	13.789	-5.567	-6.675	0.062
5	C	49	GLY	0	0.003	-0.017	2.727	-19.592	-15.484	0.413	-2.384	-2.137	0.013
6	C	50	VAL	0	-0.041	-0.013	3.350	-8.252	-7.867	0.023	-0.014	-0.395	-0.001
7	C	51	PHE	0	0.021	0.012	6.446	-5.754	-5.754	0.000	0.000	0.000	0.000
8	C	52	LEU	0	-0.022	0.010	5.399	-4.170	-4.170	0.000	0.000	0.000	0.000
9	C	53	TRP	0	-0.020	-0.013	7.286	-3.221	-3.221	0.000	0.000	0.000	0.000
10	C	54	GLY	0	-0.023	-0.029	8.981	-2.316	-2.316	0.000	0.000	0.000	0.000
11	C	55	VAL	0	0.016	0.005	11.245	-1.891	-1.891	0.000	0.000	0.000	0.000
12	C	56	ALA	0	0.047	0.052	12.243	-1.644	-1.644	0.000	0.000	0.000	0.000
13	C	57	HIS	0	0.002	0.007	13.368	-0.807	-0.807	0.000	0.000	0.000	0.000
14	C	58	SER	0	-0.074	-0.059	15.218	-0.831	-0.831	0.000	0.000	0.000	0.000
15	C	59	ILE	0	0.027	0.000	16.647	-1.016	-1.016	0.000	0.000	0.000	0.000
16	C	60	ASN	0	-0.040	-0.045	16.689	-0.052	-0.052	0.000	0.000	0.000	0.000
17	C	61	GLU	-1	-0.895	-0.938	19.296	12.728	12.728	0.000	0.000	0.000	0.000
18	C	62	LEU	0	0.003	0.001	20.929	-0.829	-0.829	0.000	0.000	0.000	0.000
19	C	63	SER	0	-0.093	-0.056	22.419	-0.591	-0.591	0.000	0.000	0.000	0.000
20	C	64	GLN	0	-0.075	-0.017	24.224	-0.395	-0.395	0.000	0.000	0.000	0.000
21	C	65	VAL	0	0.002	0.009	26.243	-0.312	-0.312	0.000	0.000	0.000	0.000
22	C	66	PRO	0	0.003	0.021	28.024	0.161	0.161	0.000	0.000	0.000	0.000
23	C	67	PRO	0	0.029	0.003	29.474	0.088	0.088	0.000	0.000	0.000	0.000
24	C	68	PRO	0	-0.018	0.004	30.290	-0.341	-0.341	0.000	0.000	0.000	0.000
25	C	69	VAL	0	0.016	0.003	33.548	0.047	0.047	0.000	0.000	0.000	0.000
26	C	70	MET	0	-0.042	-0.022	36.129	-0.088	-0.088	0.000	0.000	0.000	0.000
27	C	71	LEU	0	0.013	0.014	30.099	0.110	0.110	0.000	0.000	0.000	0.000
28	C	72	LEU	0	-0.026	-0.016	33.437	-0.322	-0.322	0.000	0.000	0.000	0.000
29	C	73	PRO	0	0.045	0.011	32.580	0.323	0.323	0.000	0.000	0.000	0.000
30	C	74	ASP	-1	-0.855	-0.957	31.430	9.849	9.849	0.000	0.000	0.000	0.000
31	C	75	ASP	-1	-0.819	-0.913	29.197	10.553	10.553	0.000	0.000	0.000	0.000
32	C	76	PHE	0	-0.014	-0.046	27.574	0.483	0.483	0.000	0.000	0.000	0.000
33	C	77	LYS	1	0.826	0.947	27.235	-9.322	-9.322	0.000	0.000	0.000	0.000
34	C	78	ALA	0	0.021	0.029	25.941	0.107	0.107	0.000	0.000	0.000	0.000
35	C	79	SER	0	-0.073	-0.060	21.839	0.761	0.761	0.000	0.000	0.000	0.000
36	C	80	SER	0	0.050	0.024	20.095	-0.326	-0.326	0.000	0.000	0.000	0.000
37	C	81	LYS	1	0.912	0.971	18.015	-14.425	-14.425	0.000	0.000	0.000	0.000
38	C	82	ILE	0	0.055	0.046	15.167	-0.750	-0.750	0.000	0.000	0.000	0.000
39	C	83	LYS	1	0.887	0.922	15.605	-14.285	-14.285	0.000	0.000	0.000	0.000
40	C	84	VAL	0	0.037	0.044	13.570	-1.035	-1.035	0.000	0.000	0.000	0.000
41	C	85	ASN	0	-0.017	-0.011	14.675	0.947	0.947	0.000	0.000	0.000	0.000
42	C	86	ASN	0	0.008	0.017	12.345	-1.816	-1.816	0.000	0.000	0.000	0.000
43	C	87	HIS	0	0.016	-0.003	15.238	1.156	1.156	0.000	0.000	0.000	0.000
44	C	88	LEU	0	-0.077	-0.046	16.498	-0.193	-0.193	0.000	0.000	0.000	0.000
45	C	89	PHE	0	0.061	0.024	15.047	-0.446	-0.446	0.000	0.000	0.000	0.000
46	C	90	HIS	0	0.014	0.016	8.930	1.375	1.375	0.000	0.000	0.000	0.000
47	C	91	ARG	1	0.935	0.950	9.353	-19.623	-19.623	0.000	0.000	0.000	0.000
48	C	92	GLU	-1	-0.907	-0.934	6.656	25.863	25.863	0.000	0.000	0.000	0.000
49	C	93	ASN	0	-0.001	0.009	2.675	1.001	1.548	0.167	-0.158	-0.556	0.001
50	C	94	LEU	0	-0.012	-0.011	2.737	1.692	3.311	0.366	-1.171	-0.814	-0.014
51	C	95	PRO	0	0.003	0.013	5.225	-3.423	-3.423	0.000	0.000	0.000	0.000
52	C	96	SER	0	0.006	-0.005	8.112	-1.148	-1.148	0.000	0.000	0.000	0.000
53	C	97	HIS	0	-0.039	-0.034	11.442	-2.913	-2.913	0.000	0.000	0.000	0.000
54	C	98	PHE	0	0.008	0.033	9.441	2.061	2.061	0.000	0.000	0.000	0.000
55	C	99	LYS	1	0.895	0.924	11.194	-20.252	-20.252	0.000	0.000	0.000	0.000
56	C	100	PHE	0	0.074	0.049	10.314	1.841	1.841	0.000	0.000	0.000	0.000
57	C	101	LYS	1	0.900	0.932	13.548	-17.383	-17.383	0.000	0.000	0.000	0.000
58	C	102	GLU	-1	-0.846	-0.925	15.836	17.088	17.088	0.000	0.000	0.000	0.000
59	C	103	TYR	0	-0.076	-0.032	16.109	-1.157	-1.157	0.000	0.000	0.000	0.000
60	C	104	CYS	0	-0.064	0.001	20.628	-0.103	-0.103	0.000	0.000	0.000	0.000
61	C	105	PRO	0	0.056	0.036	21.364	-0.216	-0.216	0.000	0.000	0.000	0.000
62	C	106	GLN	0	0.080	0.032	22.779	0.065	0.065	0.000	0.000	0.000	0.000
63	C	107	VAL	0	-0.011	0.017	25.426	-0.265	-0.265	0.000	0.000	0.000	0.000
64	C	108	PHE	0	0.015	0.000	21.410	-0.256	-0.256	0.000	0.000	0.000	0.000
65	C	109	ARG	1	0.846	0.896	23.366	-11.580	-11.580	0.000	0.000	0.000	0.000
66	C	110	ASN	0	0.000	0.009	24.245	-0.354	-0.354	0.000	0.000	0.000	0.000
67	C	111	LEU	0	-0.014	-0.010	24.664	-0.377	-0.377	0.000	0.000	0.000	0.000
68	C	112	ARG	1	0.863	0.954	20.152	-14.742	-14.742	0.000	0.000	0.000	0.000
69	C	113	ASP	-1	-0.870	-0.919	24.962	9.917	9.917	0.000	0.000	0.000	0.000
70	C	114	ARG	1	0.952	0.985	28.347	-9.982	-9.982	0.000	0.000	0.000	0.000
71	C	115	PHE	0	-0.118	-0.038	25.000	-0.315	-0.315	0.000	0.000	0.000	0.000
72	C	116	GLY	0	0.033	0.012	27.165	0.210	0.210	0.000	0.000	0.000	0.000
73	C	117	ILE	0	-0.101	-0.068	21.718	0.250	0.250	0.000	0.000	0.000	0.000
74	C	118	ASP	-1	-0.826	-0.907	24.461	11.958	11.958	0.000	0.000	0.000	0.000
75	C	119	ASP	-1	-0.813	-0.923	21.734	13.926	13.926	0.000	0.000	0.000	0.000
76	C	120	GLN	0	-0.026	-0.008	19.306	0.778	0.778	0.000	0.000	0.000	0.000
77	C	121	ASP	-1	-0.868	-0.948	20.199	13.162	13.162	0.000	0.000	0.000	0.000
78	C	122	TYR	0	0.001	-0.022	16.599	1.165	1.165	0.000	0.000	0.000	0.000
79	C	123	LEU	0	0.030	0.034	13.937	1.076	1.076	0.000	0.000	0.000	0.000
80	C	124	VAL	0	0.009	0.049	14.458	1.466	1.466	0.000	0.000	0.000	0.000
81	C	125	SER	0	-0.062	-0.044	15.658	0.308	0.308	0.000	0.000	0.000	0.000
82	C	126	LEU	0	-0.079	-0.053	10.311	0.595	0.595	0.000	0.000	0.000	0.000
83	C	127	THR	0	-0.046	-0.085	10.105	1.655	1.655	0.000	0.000	0.000	0.000
84	C	128	ARG	1	0.891	0.971	10.139	-14.616	-14.616	0.000	0.000	0.000	0.000
85	C	129	ASN	0	-0.021	-0.028	11.091	-1.313	-1.313	0.000	0.000	0.000	0.000
86	C	130	PRO	0	0.018	0.016	6.504	-0.130	-0.130	0.000	0.000	0.000	0.000
87	C	131	PRO	0	0.013	0.009	6.942	-2.129	-2.129	0.000	0.000	0.000	0.000
88	C	132	SER	0	-0.058	-0.035	8.639	1.882	1.882	0.000	0.000	0.000	0.000
89	C	133	GLU	-1	-0.959	-0.973	7.427	35.095	35.095	0.000	0.000	0.000	0.000
90	C	134	SER	0	-0.043	-0.062	9.759	-3.260	-3.260	0.000	0.000	0.000	0.000
91	C	135	GLU	-1	-0.858	-0.916	11.635	23.872	23.872	0.000	0.000	0.000	0.000
92	C	136	GLY	0	0.018	0.007	13.221	-1.329	-1.329	0.000	0.000	0.000	0.000
93	C	137	SER	0	-0.088	-0.042	16.751	-1.259	-1.259	0.000	0.000	0.000	0.000
94	C	138	ASP	-1	-0.857	-0.942	18.722	16.304	16.304	0.000	0.000	0.000	0.000
95	C	139	GLY	0	0.017	0.018	15.896	-0.007	-0.007	0.000	0.000	0.000	0.000
96	C	140	ARG	1	0.942	1.002	5.782	-40.756	-40.756	0.000	0.000	0.000	0.000
97	C	141	PHE	0	-0.079	-0.053	11.140	1.979	1.979	0.000	0.000	0.000	0.000
98	C	142	LEU	0	-0.008	0.002	7.500	1.974	1.974	0.000	0.000	0.000	0.000
99	C	143	ILE	0	-0.009	0.008	11.527	-0.777	-0.777	0.000	0.000	0.000	0.000
100	C	144	SER	0	0.048	0.024	11.972	1.178	1.178	0.000	0.000	0.000	0.000
101	C	145	TYR	0	0.013	0.005	12.313	-0.950	-0.950	0.000	0.000	0.000	0.000
102	C	146	ASP	-1	-0.835	-0.896	13.734	15.006	15.006	0.000	0.000	0.000	0.000
103	C	147	ARG	1	0.868	0.930	16.081	-16.568	-16.568	0.000	0.000	0.000	0.000
104	C	148	THR	0	0.011	0.030	17.844	-0.475	-0.475	0.000	0.000	0.000	0.000
105	C	149	LEU	0	-0.001	0.002	15.751	-0.550	-0.550	0.000	0.000	0.000	0.000
106	C	150	VAL	0	0.007	0.004	15.213	0.900	0.900	0.000	0.000	0.000	0.000
107	C	151	ILE	0	0.003	-0.005	10.450	-0.843	-0.843	0.000	0.000	0.000	0.000
108	C	152	LYS	1	0.904	0.964	12.465	-15.996	-15.996	0.000	0.000	0.000	0.000
109	C	153	GLU	-1	-0.925	-0.976	10.223	30.728	30.728	0.000	0.000	0.000	0.000
110	C	154	VAL	0	-0.043	-0.019	12.686	-1.545	-1.545	0.000	0.000	0.000	0.000
111	C	155	SER	0	0.017	-0.008	14.679	0.972	0.972	0.000	0.000	0.000	0.000
112	C	156	SER	0	0.012	-0.031	17.171	0.115	0.115	0.000	0.000	0.000	0.000
113	C	157	GLU	-1	-0.938	-0.968	18.388	12.615	12.615	0.000	0.000	0.000	0.000
114	C	158	ASP	-1	-0.718	-0.841	18.954	15.508	15.508	0.000	0.000	0.000	0.000
115	C	159	ILE	0	-0.037	-0.037	16.572	-0.270	-0.270	0.000	0.000	0.000	0.000
116	C	160	ALA	0	-0.010	-0.001	20.230	-0.532	-0.532	0.000	0.000	0.000	0.000
117	C	161	ASP	-1	-0.827	-0.899	23.751	12.399	12.399	0.000	0.000	0.000	0.000
118	C	162	MET	0	-0.063	-0.034	20.579	-0.570	-0.570	0.000	0.000	0.000	0.000
119	C	163	HIS	0	-0.030	-0.043	22.025	0.040	0.040	0.000	0.000	0.000	0.000
120	C	164	SER	0	-0.078	-0.064	25.226	-0.523	-0.523	0.000	0.000	0.000	0.000
121	C	165	ASN	0	-0.013	-0.024	27.580	-0.739	-0.739	0.000	0.000	0.000	0.000
122	C	166	LEU	0	-0.016	0.022	24.637	-0.317	-0.317	0.000	0.000	0.000	0.000
123	C	167	SER	0	0.001	-0.008	27.904	-0.230	-0.230	0.000	0.000	0.000	0.000
124	C	168	ASN	0	-0.004	-0.003	31.088	-0.348	-0.348	0.000	0.000	0.000	0.000
125	C	169	TYR	0	0.009	-0.013	26.417	-0.172	-0.172	0.000	0.000	0.000	0.000
126	C	170	HIS	0	-0.023	-0.006	29.668	-0.110	-0.110	0.000	0.000	0.000	0.000
127	C	171	GLN	0	0.016	-0.013	31.155	-0.344	-0.344	0.000	0.000	0.000	0.000
128	C	172	TYR	0	-0.050	-0.023	32.904	-0.479	-0.479	0.000	0.000	0.000	0.000
129	C	173	ILE	0	0.042	0.024	28.085	-0.210	-0.210	0.000	0.000	0.000	0.000
130	C	174	VAL	0	-0.041	-0.001	32.696	-0.124	-0.124	0.000	0.000	0.000	0.000
131	C	175	LYS	1	0.953	0.973	35.412	-8.263	-8.263	0.000	0.000	0.000	0.000
132	C	176	CYS	0	-0.126	-0.014	34.176	-0.165	-0.165	0.000	0.000	0.000	0.000
133	C	177	HIS	0	-0.069	-0.041	35.212	-0.131	-0.131	0.000	0.000	0.000	0.000
134	C	178	GLY	0	0.068	0.068	30.985	0.097	0.097	0.000	0.000	0.000	0.000
135	C	179	ASN	0	-0.022	-0.024	31.047	0.266	0.266	0.000	0.000	0.000	0.000
136	C	180	THR	0	0.004	-0.039	31.177	-0.273	-0.273	0.000	0.000	0.000	0.000
137	C	181	LEU	0	-0.048	-0.015	30.513	0.263	0.263	0.000	0.000	0.000	0.000
138	C	182	LEU	0	-0.035	-0.001	28.827	0.217	0.217	0.000	0.000	0.000	0.000
139	C	183	PRO	0	0.041	0.029	23.453	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	184	GLN	0	0.041	0.040	24.499	0.098	0.098	0.000	0.000	0.000	0.000
141	C	185	PHE	0	-0.007	0.001	21.315	0.556	0.556	0.000	0.000	0.000	0.000
142	C	186	LEU	0	-0.001	-0.004	19.000	-0.464	-0.464	0.000	0.000	0.000	0.000
143	C	187	GLY	0	0.056	0.013	17.619	-0.375	-0.375	0.000	0.000	0.000	0.000
144	C	188	MET	0	0.040	0.040	16.369	0.614	0.614	0.000	0.000	0.000	0.000
145	C	189	TYR	0	0.032	0.019	12.872	-0.767	-0.767	0.000	0.000	0.000	0.000
146	C	190	ARG	1	0.917	0.965	12.877	-20.056	-20.056	0.000	0.000	0.000	0.000
147	C	191	VAL	0	-0.036	-0.004	6.950	-2.090	-2.090	0.000	0.000	0.000	0.000
148	C	192	SER	0	-0.028	-0.014	9.781	0.434	0.434	0.000	0.000	0.000	0.000
149	C	193	VAL	0	-0.003	-0.016	6.458	-0.429	-0.429	0.000	0.000	0.000	0.000
150	C	194	ASP	-1	-0.910	-0.940	9.404	24.856	24.856	0.000	0.000	0.000	0.000
151	C	195	ASN	0	-0.091	-0.051	11.747	-1.870	-1.870	0.000	0.000	0.000	0.000
152	C	196	GLU	-1	-0.908	-0.941	9.883	24.550	24.550	0.000	0.000	0.000	0.000
153	C	197	ASP	-1	-0.990	-1.009	10.058	24.421	24.421	0.000	0.000	0.000	0.000
154	C	198	SER	0	0.020	0.024	8.468	0.316	0.316	0.000	0.000	0.000	0.000
155	C	199	TYR	0	-0.040	-0.019	10.581	-0.171	-0.171	0.000	0.000	0.000	0.000
156	C	200	MET	0	0.013	0.024	8.636	2.002	2.002	0.000	0.000	0.000	0.000
157	C	201	LEU	0	0.028	0.003	12.446	-1.440	-1.440	0.000	0.000	0.000	0.000
158	C	202	VAL	0	-0.054	-0.003	14.323	0.849	0.849	0.000	0.000	0.000	0.000
159	C	203	MET	0	0.023	-0.006	16.389	-1.330	-1.330	0.000	0.000	0.000	0.000
160	C	204	ARG	1	0.854	0.915	18.764	-11.909	-11.909	0.000	0.000	0.000	0.000
161	C	205	ASN	0	-0.018	-0.034	19.576	-0.124	-0.124	0.000	0.000	0.000	0.000
162	C	206	MET	0	0.003	0.002	21.217	-0.395	-0.395	0.000	0.000	0.000	0.000
163	C	207	PHE	0	-0.011	-0.008	22.407	-0.605	-0.605	0.000	0.000	0.000	0.000
164	C	208	SER	0	0.013	0.008	24.460	-0.032	-0.032	0.000	0.000	0.000	0.000
165	C	209	HIS	0	0.022	0.007	21.441	0.399	0.399	0.000	0.000	0.000	0.000
166	C	210	ARG	1	0.956	0.973	22.134	-10.768	-10.768	0.000	0.000	0.000	0.000
167	C	211	LEU	0	-0.049	-0.025	24.703	0.081	0.081	0.000	0.000	0.000	0.000
168	C	212	PRO	0	-0.001	0.015	24.020	0.230	0.230	0.000	0.000	0.000	0.000
169	C	213	VAL	0	-0.018	0.008	25.000	-0.471	-0.471	0.000	0.000	0.000	0.000
170	C	214	HIS	0	-0.030	-0.023	26.167	0.095	0.095	0.000	0.000	0.000	0.000
171	C	215	ARG	1	0.905	0.952	28.493	-9.611	-9.611	0.000	0.000	0.000	0.000
172	C	216	LYS	1	0.995	0.995	21.815	-14.151	-14.151	0.000	0.000	0.000	0.000
173	C	217	TYR	0	-0.034	-0.010	28.419	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	218	ASP	-1	-0.872	-0.940	27.050	11.467	11.467	0.000	0.000	0.000	0.000
175	C	239	THR	0	-0.018	-0.040	23.128	0.018	0.018	0.000	0.000	0.000	0.000
176	C	240	LEU	0	-0.045	0.033	25.899	-0.023	-0.023	0.000	0.000	0.000	0.000
177	C	241	ARG	1	1.047	1.024	27.255	-11.326	-11.326	0.000	0.000	0.000	0.000
178	C	242	ASP	-1	-0.784	-0.931	30.904	8.814	8.814	0.000	0.000	0.000	0.000
179	C	243	MET	0	-0.080	-0.007	34.105	-0.139	-0.139	0.000	0.000	0.000	0.000
180	C	244	ASP	-1	-0.973	-1.015	31.846	9.673	9.673	0.000	0.000	0.000	0.000
181	C	245	PHE	0	0.021	-0.001	33.067	0.128	0.128	0.000	0.000	0.000	0.000
182	C	246	LEU	0	0.011	0.003	35.561	-0.150	-0.150	0.000	0.000	0.000	0.000
183	C	247	ASN	0	0.044	0.031	37.501	-0.137	-0.137	0.000	0.000	0.000	0.000
184	C	248	LYS	1	0.838	0.936	34.194	-9.333	-9.333	0.000	0.000	0.000	0.000
185	C	249	ASN	0	-0.030	-0.021	39.875	-0.016	-0.016	0.000	0.000	0.000	0.000
186	C	250	GLN	0	0.028	0.005	36.167	0.137	0.137	0.000	0.000	0.000	0.000
187	C	251	LYS	1	0.973	0.975	38.741	-8.342	-8.342	0.000	0.000	0.000	0.000
188	C	252	VAL	0	-0.011	0.005	38.730	0.239	0.239	0.000	0.000	0.000	0.000
189	C	253	TYR	0	0.000	-0.018	40.385	-0.159	-0.159	0.000	0.000	0.000	0.000
190	C	254	ILE	0	-0.056	-0.023	37.228	0.145	0.145	0.000	0.000	0.000	0.000
191	C	255	GLY	0	0.064	0.023	41.382	-0.079	-0.079	0.000	0.000	0.000	0.000
192	C	256	GLU	-1	-1.013	-1.006	43.965	6.725	6.725	0.000	0.000	0.000	0.000
193	C	257	GLU	-1	-0.926	-0.981	45.398	6.838	6.838	0.000	0.000	0.000	0.000
194	C	258	GLU	-1	-0.856	-0.900	40.386	7.759	7.759	0.000	0.000	0.000	0.000
195	C	259	LYS	1	0.962	0.980	39.253	-7.894	-7.894	0.000	0.000	0.000	0.000
196	C	260	LYS	1	1.021	1.002	41.423	-6.631	-6.631	0.000	0.000	0.000	0.000
197	C	261	ILE	0	0.013	0.011	39.465	-0.009	-0.009	0.000	0.000	0.000	0.000
198	C	262	PHE	0	-0.058	-0.034	33.751	0.119	0.119	0.000	0.000	0.000	0.000
199	C	263	LEU	0	0.012	-0.003	37.959	0.194	0.194	0.000	0.000	0.000	0.000
200	C	264	GLU	-1	-0.953	-0.963	40.557	7.422	7.422	0.000	0.000	0.000	0.000
201	C	265	LYS	1	0.841	0.899	33.292	-9.393	-9.393	0.000	0.000	0.000	0.000
202	C	266	LEU	0	0.064	0.050	35.268	0.083	0.083	0.000	0.000	0.000	0.000
203	C	267	LYS	1	0.934	0.906	36.968	-7.418	-7.418	0.000	0.000	0.000	0.000
204	C	268	ARG	1	0.947	0.966	35.904	-8.707	-8.707	0.000	0.000	0.000	0.000
205	C	269	ASP	-1	-0.798	-0.895	33.586	9.661	9.661	0.000	0.000	0.000	0.000
206	C	270	VAL	0	-0.007	-0.020	35.191	0.198	0.198	0.000	0.000	0.000	0.000
207	C	271	GLU	-1	-0.825	-0.941	36.892	7.857	7.857	0.000	0.000	0.000	0.000
208	C	272	PHE	0	0.012	0.008	31.366	-0.008	-0.008	0.000	0.000	0.000	0.000
209	C	273	LEU	0	0.050	0.026	32.358	0.030	0.030	0.000	0.000	0.000	0.000
210	C	274	VAL	0	0.057	0.046	34.168	0.029	0.029	0.000	0.000	0.000	0.000
211	C	275	GLN	0	-0.118	-0.039	37.374	-0.040	-0.040	0.000	0.000	0.000	0.000
212	C	276	LEU	0	-0.073	-0.021	32.323	-0.088	-0.088	0.000	0.000	0.000	0.000
213	C	277	LYS	1	0.802	0.881	34.775	-8.550	-8.550	0.000	0.000	0.000	0.000
214	C	278	ILE	0	-0.048	-0.004	30.416	0.021	0.021	0.000	0.000	0.000	0.000
215	C	279	MET	0	0.010	-0.004	30.666	-0.451	-0.451	0.000	0.000	0.000	0.000
216	C	280	ASP	-1	-0.946	-0.992	32.053	10.155	10.155	0.000	0.000	0.000	0.000
217	C	281	TYR	0	0.061	0.038	29.595	0.202	0.202	0.000	0.000	0.000	0.000
218	C	282	SER	0	0.068	0.045	28.039	-0.389	-0.389	0.000	0.000	0.000	0.000
219	C	283	LEU	0	-0.061	-0.032	29.242	0.152	0.152	0.000	0.000	0.000	0.000
220	C	284	LEU	0	0.008	0.029	23.564	-0.125	-0.125	0.000	0.000	0.000	0.000
221	C	285	LEU	0	0.022	0.011	27.845	-0.142	-0.142	0.000	0.000	0.000	0.000
222	C	286	GLY	0	-0.030	-0.026	27.987	0.203	0.203	0.000	0.000	0.000	0.000
223	C	287	ILE	0	-0.003	-0.014	28.830	-0.201	-0.201	0.000	0.000	0.000	0.000
224	C	288	HIS	0	0.005	0.007	29.369	0.148	0.148	0.000	0.000	0.000	0.000
225	C	289	ASP	-1	-0.865	-0.909	31.265	8.903	8.903	0.000	0.000	0.000	0.000
226	C	290	ILE	0	-0.058	-0.017	32.938	0.187	0.187	0.000	0.000	0.000	0.000
227	C	366	GLU	-1	-0.946	-1.017	34.970	8.994	8.994	0.000	0.000	0.000	0.000
228	C	367	VAL	0	-0.052	-0.009	31.230	-0.138	-0.138	0.000	0.000	0.000	0.000
229	C	368	TYR	0	0.032	0.014	32.179	0.178	0.178	0.000	0.000	0.000	0.000
230	C	369	PHE	0	-0.044	-0.031	27.631	0.051	0.051	0.000	0.000	0.000	0.000
231	C	370	MET	0	0.005	-0.023	28.603	0.191	0.191	0.000	0.000	0.000	0.000
232	C	371	GLY	0	-0.019	0.000	28.683	-0.127	-0.127	0.000	0.000	0.000	0.000
233	C	372	LEU	0	-0.022	-0.036	28.559	0.124	0.124	0.000	0.000	0.000	0.000
234	C	373	ILE	0	0.004	-0.023	23.494	0.308	0.308	0.000	0.000	0.000	0.000
235	C	374	ASP	-1	-0.945	-0.925	24.633	13.210	13.210	0.000	0.000	0.000	0.000
236	C	375	ILE	0	-0.030	-0.032	25.930	-0.460	-0.460	0.000	0.000	0.000	0.000
237	C	376	LEU	0	-0.020	0.003	21.205	-0.283	-0.283	0.000	0.000	0.000	0.000
238	C	377	THR	0	-0.014	0.001	23.825	-0.430	-0.430	0.000	0.000	0.000	0.000
239	C	404	HIS	0	-0.029	-0.030	40.287	0.168	0.168	0.000	0.000	0.000	0.000
240	C	405	PRO	0	0.109	0.045	36.767	-0.106	-0.106	0.000	0.000	0.000	0.000
241	C	406	GLU	-1	-0.900	-0.964	38.556	7.571	7.571	0.000	0.000	0.000	0.000
242	C	407	GLN	0	-0.066	-0.018	41.697	-0.028	-0.028	0.000	0.000	0.000	0.000
243	C	408	TYR	0	-0.046	-0.028	33.123	-0.273	-0.273	0.000	0.000	0.000	0.000
244	C	409	ALA	0	0.086	0.056	38.362	0.077	0.077	0.000	0.000	0.000	0.000
245	C	410	LYS	1	0.924	0.955	39.331	-6.920	-6.920	0.000	0.000	0.000	0.000
246	C	411	ARG	1	0.900	0.943	40.085	-7.928	-7.928	0.000	0.000	0.000	0.000
247	C	412	PHE	0	0.050	0.037	33.608	0.089	0.089	0.000	0.000	0.000	0.000
248	C	413	LEU	0	-0.019	0.037	38.276	-0.029	-0.029	0.000	0.000	0.000	0.000
249	C	414	ASP	-1	-0.985	-0.996	39.925	7.181	7.181	0.000	0.000	0.000	0.000
250	C	415	PHE	0	0.003	0.018	36.929	-0.066	-0.066	0.000	0.000	0.000	0.000
251	C	416	ILE	0	-0.056	-0.028	34.848	0.012	0.012	0.000	0.000	0.000	0.000
252	C	417	THR	0	-0.122	-0.035	39.198	-0.070	-0.070	0.000	0.000	0.000	0.000

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