FMO DATABASE

FMODB ID: 1N97Z

Calculation Name: 2GK9-B-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: B

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3530091.548109
FMO2-HF: Nuclear repulsion	3424815.552953
FMO2-HF: Total energy	-105275.995157
FMO2-MP2: Total energy	-105582.730672

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(B:45:ASP)

Summations of interaction energy for fragment #1(B: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.
-25.637	-28.824	21.949	-8.465	-10.295	0.094

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.954

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	B	47	LEU	0	0.033	0.016	3.193	-8.820	-6.001	0.218	-1.366	-1.670	0.006
4	B	48	VAL	0	0.024	0.011	1.814	-27.441	-33.942	21.643	-7.439	-7.703	0.079
5	B	49	GLY	0	0.032	0.025	3.380	-16.640	-16.499	0.089	0.421	-0.650	0.009
6	B	50	VAL	0	-0.017	-0.020	5.963	-6.543	-6.543	0.000	0.000	0.000	0.000
7	B	51	PHE	0	-0.037	-0.021	6.364	-5.505	-5.505	0.000	0.000	0.000	0.000
8	B	52	LEU	0	0.007	0.000	6.979	-4.065	-4.065	0.000	0.000	0.000	0.000
9	B	53	TRP	0	0.028	0.026	9.748	-3.196	-3.196	0.000	0.000	0.000	0.000
10	B	54	GLY	0	0.065	-0.033	11.467	-2.191	-2.191	0.000	0.000	0.000	0.000
11	B	55	VAL	0	0.025	0.031	12.261	-1.926	-1.926	0.000	0.000	0.000	0.000
12	B	56	ALA	0	0.057	0.005	13.560	-1.676	-1.676	0.000	0.000	0.000	0.000
13	B	57	HIS	0	-0.035	-0.019	15.233	-0.888	-0.888	0.000	0.000	0.000	0.000
14	B	58	SER	0	-0.052	-0.037	16.802	-1.083	-1.083	0.000	0.000	0.000	0.000
15	B	59	ILE	0	-0.033	-0.005	17.156	-1.032	-1.032	0.000	0.000	0.000	0.000
16	B	60	ASN	0	0.009	0.017	18.858	-1.183	-1.183	0.000	0.000	0.000	0.000
17	B	61	GLU	-1	-0.890	-0.929	21.216	13.129	13.129	0.000	0.000	0.000	0.000
18	B	62	LEU	0	-0.018	-0.035	21.705	-0.821	-0.821	0.000	0.000	0.000	0.000
19	B	63	SER	0	-0.104	-0.049	24.008	-0.848	-0.848	0.000	0.000	0.000	0.000
20	B	64	GLN	0	-0.077	-0.047	25.921	-0.823	-0.823	0.000	0.000	0.000	0.000
21	B	65	VAL	0	-0.045	-0.010	26.341	-0.505	-0.505	0.000	0.000	0.000	0.000
22	B	66	PRO	0	0.021	0.017	28.976	0.228	0.228	0.000	0.000	0.000	0.000
23	B	67	PRO	0	0.008	0.006	29.584	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	68	PRO	0	-0.005	0.011	29.751	-0.378	-0.378	0.000	0.000	0.000	0.000
25	B	69	VAL	0	0.006	-0.006	32.881	0.069	0.069	0.000	0.000	0.000	0.000
26	B	70	MET	0	-0.029	-0.014	35.469	-0.194	-0.194	0.000	0.000	0.000	0.000
27	B	71	LEU	0	-0.001	0.006	28.970	0.164	0.164	0.000	0.000	0.000	0.000
28	B	72	LEU	0	0.005	0.006	33.351	-0.241	-0.241	0.000	0.000	0.000	0.000
29	B	73	PRO	0	0.032	-0.005	32.311	0.327	0.327	0.000	0.000	0.000	0.000
30	B	74	ASP	-1	-0.896	-0.973	31.162	9.810	9.810	0.000	0.000	0.000	0.000
31	B	75	ASP	-1	-0.774	-0.901	28.074	11.102	11.102	0.000	0.000	0.000	0.000
32	B	76	PHE	0	-0.065	-0.029	26.844	0.536	0.536	0.000	0.000	0.000	0.000
33	B	77	LYS	1	0.860	0.964	27.219	-9.700	-9.700	0.000	0.000	0.000	0.000
34	B	78	ALA	0	-0.013	0.015	25.610	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	79	SER	0	-0.092	-0.058	21.708	0.746	0.746	0.000	0.000	0.000	0.000
36	B	80	SER	0	0.046	0.021	20.474	-0.453	-0.453	0.000	0.000	0.000	0.000
37	B	81	LYS	1	0.933	0.961	18.288	-14.060	-14.060	0.000	0.000	0.000	0.000
38	B	82	ILE	0	0.010	0.022	16.628	-0.836	-0.836	0.000	0.000	0.000	0.000
39	B	83	LYS	1	0.917	0.954	16.423	-13.827	-13.827	0.000	0.000	0.000	0.000
40	B	84	VAL	0	0.021	0.020	15.903	-1.043	-1.043	0.000	0.000	0.000	0.000
41	B	85	ASN	0	-0.003	-0.010	16.686	1.418	1.418	0.000	0.000	0.000	0.000
42	B	86	ASN	0	-0.018	-0.010	17.239	-0.845	-0.845	0.000	0.000	0.000	0.000
43	B	87	HIS	0	0.019	0.002	19.355	0.613	0.613	0.000	0.000	0.000	0.000
44	B	88	LEU	0	-0.035	-0.019	20.449	-0.416	-0.416	0.000	0.000	0.000	0.000
45	B	89	PHE	0	-0.023	0.008	18.655	-0.336	-0.336	0.000	0.000	0.000	0.000
46	B	90	HIS	0	0.097	0.075	11.952	-0.161	-0.161	0.000	0.000	0.000	0.000
47	B	91	ARG	1	0.908	0.919	13.012	-17.825	-17.825	0.000	0.000	0.000	0.000
48	B	92	GLU	-1	-0.973	-1.007	9.647	22.777	22.777	0.000	0.000	0.000	0.000
49	B	93	ASN	0	0.016	0.005	7.082	3.417	3.417	0.000	0.000	0.000	0.000
50	B	94	LEU	0	-0.016	0.004	7.399	2.676	2.676	0.000	0.000	0.000	0.000
51	B	95	PRO	0	0.006	0.018	8.623	-2.349	-2.349	0.000	0.000	0.000	0.000
52	B	96	SER	0	-0.006	-0.009	11.486	-0.879	-0.879	0.000	0.000	0.000	0.000
53	B	97	HIS	0	0.031	0.015	13.868	-0.803	-0.803	0.000	0.000	0.000	0.000
54	B	98	PHE	0	0.006	0.018	10.807	1.729	1.729	0.000	0.000	0.000	0.000
55	B	99	LYS	1	0.866	0.932	11.854	-22.731	-22.731	0.000	0.000	0.000	0.000
56	B	100	PHE	0	0.045	0.074	10.866	1.540	1.540	0.000	0.000	0.000	0.000
57	B	101	LYS	1	0.939	0.954	14.002	-18.251	-18.251	0.000	0.000	0.000	0.000
58	B	102	GLU	-1	-0.787	-0.878	15.698	16.927	16.927	0.000	0.000	0.000	0.000
59	B	103	TYR	0	-0.030	-0.038	15.625	-1.611	-1.611	0.000	0.000	0.000	0.000
60	B	104	CYS	0	-0.025	-0.006	19.574	0.056	0.056	0.000	0.000	0.000	0.000
61	B	105	PRO	0	0.036	0.014	21.302	-0.181	-0.181	0.000	0.000	0.000	0.000
62	B	106	GLN	0	0.007	0.006	22.510	0.155	0.155	0.000	0.000	0.000	0.000
63	B	107	VAL	0	0.011	-0.001	24.827	-0.128	-0.128	0.000	0.000	0.000	0.000
64	B	108	PHE	0	-0.002	-0.018	20.911	-0.255	-0.255	0.000	0.000	0.000	0.000
65	B	109	ARG	1	0.917	0.978	23.299	-11.823	-11.823	0.000	0.000	0.000	0.000
66	B	110	ASN	0	0.028	0.004	24.646	-0.133	-0.133	0.000	0.000	0.000	0.000
67	B	111	LEU	0	-0.003	-0.003	23.766	-0.174	-0.174	0.000	0.000	0.000	0.000
68	B	112	ARG	1	0.848	0.924	19.930	-15.384	-15.384	0.000	0.000	0.000	0.000
69	B	113	ASP	-1	-0.915	-0.956	24.310	10.593	10.593	0.000	0.000	0.000	0.000
70	B	114	ARG	1	0.881	0.958	27.667	-10.489	-10.489	0.000	0.000	0.000	0.000
71	B	115	PHE	0	-0.049	-0.019	23.563	-0.339	-0.339	0.000	0.000	0.000	0.000
72	B	116	GLY	0	-0.022	0.014	26.982	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	117	ILE	0	-0.060	-0.045	20.990	0.347	0.347	0.000	0.000	0.000	0.000
74	B	118	ASP	-1	-0.806	-0.899	24.228	12.148	12.148	0.000	0.000	0.000	0.000
75	B	119	ASP	-1	-0.854	-0.924	21.423	14.424	14.424	0.000	0.000	0.000	0.000
76	B	120	GLN	0	0.059	0.022	20.219	1.016	1.016	0.000	0.000	0.000	0.000
77	B	121	ASP	-1	-0.831	-0.929	20.273	13.768	13.768	0.000	0.000	0.000	0.000
78	B	122	TYR	0	-0.084	-0.076	15.475	1.103	1.103	0.000	0.000	0.000	0.000
79	B	123	LEU	0	-0.021	0.019	16.151	1.292	1.292	0.000	0.000	0.000	0.000
80	B	124	VAL	0	0.014	0.057	15.050	1.658	1.658	0.000	0.000	0.000	0.000
81	B	125	SER	0	0.013	-0.003	15.186	0.976	0.976	0.000	0.000	0.000	0.000
82	B	126	LEU	0	-0.068	-0.045	11.089	1.175	1.175	0.000	0.000	0.000	0.000
83	B	127	THR	0	-0.054	-0.077	10.613	1.783	1.783	0.000	0.000	0.000	0.000
84	B	128	ARG	1	0.866	0.947	11.984	-17.520	-17.520	0.000	0.000	0.000	0.000
85	B	129	ASN	0	-0.031	-0.021	11.130	-1.901	-1.901	0.000	0.000	0.000	0.000
86	B	130	PRO	0	0.020	0.025	5.691	0.026	0.026	0.000	0.000	0.000	0.000
87	B	131	PRO	0	0.019	0.016	5.572	-2.975	-2.975	0.000	0.000	0.000	0.000
88	B	132	SER	0	-0.019	-0.017	6.959	1.739	1.739	0.000	0.000	0.000	0.000
89	B	133	GLU	-1	-0.947	-0.977	6.502	31.879	31.879	0.000	0.000	0.000	0.000
90	B	134	SER	0	-0.051	-0.035	8.208	-4.036	-4.036	0.000	0.000	0.000	0.000
91	B	135	GLU	-1	-0.836	-0.914	10.280	23.866	23.866	0.000	0.000	0.000	0.000
92	B	136	GLY	0	-0.125	-0.067	12.718	-0.719	-0.719	0.000	0.000	0.000	0.000
93	B	137	SER	0	-0.009	-0.022	15.537	-1.570	-1.570	0.000	0.000	0.000	0.000
94	B	138	ASP	-1	-0.878	-0.917	14.837	18.826	18.826	0.000	0.000	0.000	0.000
95	B	139	GLY	0	0.003	-0.001	12.685	-0.630	-0.630	0.000	0.000	0.000	0.000
96	B	140	ARG	1	0.868	0.932	4.236	-46.287	-46.176	-0.001	-0.026	-0.084	0.000
97	B	141	PHE	0	-0.009	-0.020	8.998	-2.374	-2.374	0.000	0.000	0.000	0.000
98	B	142	LEU	0	0.046	0.022	4.141	3.590	3.833	0.000	-0.055	-0.188	0.000
99	B	143	ILE	0	-0.045	0.016	8.598	-2.272	-2.272	0.000	0.000	0.000	0.000
100	B	144	SER	0	0.042	0.034	11.095	1.217	1.217	0.000	0.000	0.000	0.000
101	B	145	TYR	0	0.024	0.024	11.176	-0.792	-0.792	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.897	-0.943	12.443	15.673	15.673	0.000	0.000	0.000	0.000
103	B	147	ARG	1	0.838	0.904	14.674	-18.830	-18.830	0.000	0.000	0.000	0.000
104	B	148	THR	0	0.027	0.012	16.193	-0.488	-0.488	0.000	0.000	0.000	0.000
105	B	149	LEU	0	-0.036	-0.017	14.674	-0.752	-0.752	0.000	0.000	0.000	0.000
106	B	150	VAL	0	0.023	0.012	12.310	1.362	1.362	0.000	0.000	0.000	0.000
107	B	151	ILE	0	-0.005	0.006	8.861	-1.517	-1.517	0.000	0.000	0.000	0.000
108	B	152	LYS	1	0.936	0.986	9.048	-18.058	-18.058	0.000	0.000	0.000	0.000
109	B	153	GLU	-1	-0.878	-0.941	8.034	37.655	37.655	0.000	0.000	0.000	0.000
110	B	154	VAL	0	-0.051	-0.023	10.124	-1.987	-1.987	0.000	0.000	0.000	0.000
111	B	155	SER	0	0.003	0.002	13.228	0.875	0.875	0.000	0.000	0.000	0.000
112	B	156	SER	0	0.014	-0.013	15.807	-0.209	-0.209	0.000	0.000	0.000	0.000
113	B	157	GLU	-1	-0.931	-0.985	17.850	14.090	14.090	0.000	0.000	0.000	0.000
114	B	158	ASP	-1	-0.749	-0.863	16.783	17.891	17.891	0.000	0.000	0.000	0.000
115	B	159	ILE	0	-0.060	-0.050	16.459	-0.528	-0.528	0.000	0.000	0.000	0.000
116	B	160	ALA	0	-0.027	-0.010	19.717	-0.690	-0.690	0.000	0.000	0.000	0.000
117	B	161	ASP	-1	-0.843	-0.919	22.732	12.870	12.870	0.000	0.000	0.000	0.000
118	B	162	MET	0	-0.047	-0.031	20.140	-0.433	-0.433	0.000	0.000	0.000	0.000
119	B	163	HIS	0	-0.055	-0.043	20.819	-0.912	-0.912	0.000	0.000	0.000	0.000
120	B	164	SER	0	-0.053	-0.004	25.189	-0.708	-0.708	0.000	0.000	0.000	0.000
121	B	165	ASN	0	0.076	0.021	24.407	-0.817	-0.817	0.000	0.000	0.000	0.000
122	B	166	LEU	0	-0.030	0.016	23.226	-0.340	-0.340	0.000	0.000	0.000	0.000
123	B	167	SER	0	0.056	0.013	26.246	-0.291	-0.291	0.000	0.000	0.000	0.000
124	B	168	ASN	0	0.045	0.030	29.497	-0.062	-0.062	0.000	0.000	0.000	0.000
125	B	169	TYR	0	-0.003	0.004	23.815	-0.085	-0.085	0.000	0.000	0.000	0.000
126	B	170	HIS	0	-0.019	-0.018	27.846	-0.063	-0.063	0.000	0.000	0.000	0.000
127	B	171	GLN	0	-0.031	-0.041	29.173	-0.283	-0.283	0.000	0.000	0.000	0.000
128	B	172	TYR	0	-0.180	-0.180	30.228	-0.553	-0.553	0.000	0.000	0.000	0.000
129	B	173	ILE	0	0.020	0.030	26.574	-0.378	-0.378	0.000	0.000	0.000	0.000
130	B	174	VAL	0	0.031	0.028	31.124	-0.194	-0.194	0.000	0.000	0.000	0.000
131	B	175	LYS	1	0.929	0.953	33.726	-9.033	-9.033	0.000	0.000	0.000	0.000
132	B	176	CYS	0	-0.213	-0.026	32.583	-0.079	-0.079	0.000	0.000	0.000	0.000
133	B	177	HIS	1	0.880	0.957	34.156	-8.845	-8.845	0.000	0.000	0.000	0.000
134	B	178	GLY	0	0.063	0.040	29.885	0.101	0.101	0.000	0.000	0.000	0.000
135	B	179	ASN	0	-0.002	-0.067	29.595	-0.072	-0.072	0.000	0.000	0.000	0.000
136	B	180	THR	0	0.067	0.015	28.101	-0.314	-0.314	0.000	0.000	0.000	0.000
137	B	181	LEU	0	-0.049	-0.008	28.014	0.244	0.244	0.000	0.000	0.000	0.000
138	B	182	LEU	0	-0.021	-0.009	25.751	0.276	0.276	0.000	0.000	0.000	0.000
139	B	183	PRO	0	0.058	0.035	20.470	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	184	GLN	0	0.068	0.049	21.781	-0.101	-0.101	0.000	0.000	0.000	0.000
141	B	185	PHE	0	0.028	-0.018	18.690	0.779	0.779	0.000	0.000	0.000	0.000
142	B	186	LEU	0	-0.013	-0.008	17.657	-0.741	-0.741	0.000	0.000	0.000	0.000
143	B	187	GLY	0	0.016	0.001	16.974	-0.245	-0.245	0.000	0.000	0.000	0.000
144	B	188	MET	0	0.012	0.037	15.571	0.357	0.357	0.000	0.000	0.000	0.000
145	B	189	TYR	0	0.012	0.014	12.554	-1.083	-1.083	0.000	0.000	0.000	0.000
146	B	190	ARG	1	0.928	0.952	12.572	-19.598	-19.598	0.000	0.000	0.000	0.000
147	B	191	VAL	0	0.015	0.033	6.928	-2.703	-2.703	0.000	0.000	0.000	0.000
148	B	192	SER	0	-0.073	-0.048	10.119	-0.723	-0.723	0.000	0.000	0.000	0.000
149	B	193	VAL	0	0.013	-0.013	8.529	-0.973	-0.973	0.000	0.000	0.000	0.000
150	B	194	ASP	-1	-0.907	-0.920	11.043	23.680	23.680	0.000	0.000	0.000	0.000
151	B	195	ASN	0	-0.086	-0.056	13.090	-0.493	-0.493	0.000	0.000	0.000	0.000
152	B	196	GLU	-1	-0.901	-0.940	9.309	31.613	31.613	0.000	0.000	0.000	0.000
153	B	197	ASP	-1	-0.949	-0.982	11.305	22.298	22.298	0.000	0.000	0.000	0.000
154	B	198	SER	0	0.069	0.038	8.439	1.357	1.357	0.000	0.000	0.000	0.000
155	B	199	TYR	0	-0.052	-0.038	10.385	-1.063	-1.063	0.000	0.000	0.000	0.000
156	B	200	MET	0	0.003	0.011	6.522	1.905	1.905	0.000	0.000	0.000	0.000
157	B	201	LEU	0	0.005	-0.005	11.047	-2.252	-2.252	0.000	0.000	0.000	0.000
158	B	202	VAL	0	-0.016	0.001	12.690	1.187	1.187	0.000	0.000	0.000	0.000
159	B	203	MET	0	-0.018	-0.006	14.491	-2.113	-2.113	0.000	0.000	0.000	0.000
160	B	204	ARG	1	0.853	0.924	16.388	-12.805	-12.805	0.000	0.000	0.000	0.000
161	B	205	ASN	0	-0.022	-0.026	16.803	0.638	0.638	0.000	0.000	0.000	0.000
162	B	206	MET	0	-0.033	0.002	18.466	-0.794	-0.794	0.000	0.000	0.000	0.000
163	B	207	PHE	0	-0.027	-0.023	19.977	-0.601	-0.601	0.000	0.000	0.000	0.000
164	B	208	SER	0	0.031	0.028	21.576	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	209	HIS	0	0.044	0.017	19.566	0.328	0.328	0.000	0.000	0.000	0.000
166	B	210	ARG	1	0.946	0.978	20.334	-11.403	-11.403	0.000	0.000	0.000	0.000
167	B	211	LEU	0	-0.072	-0.059	23.060	0.029	0.029	0.000	0.000	0.000	0.000
168	B	212	PRO	0	0.030	0.035	21.502	0.235	0.235	0.000	0.000	0.000	0.000
169	B	213	VAL	0	0.015	-0.006	21.911	-0.620	-0.620	0.000	0.000	0.000	0.000
170	B	214	HIS	0	-0.041	-0.010	22.973	0.315	0.315	0.000	0.000	0.000	0.000
171	B	215	ARG	1	0.928	0.960	25.170	-10.136	-10.136	0.000	0.000	0.000	0.000
172	B	216	LYS	1	0.991	0.992	18.078	-16.315	-16.315	0.000	0.000	0.000	0.000
173	B	217	TYR	0	-0.116	-0.112	24.934	0.002	0.002	0.000	0.000	0.000	0.000
174	B	218	ASP	-1	-0.835	-0.928	23.908	13.099	13.099	0.000	0.000	0.000	0.000
175	B	219	LEU	0	-0.013	0.010	25.669	-0.411	-0.411	0.000	0.000	0.000	0.000
176	B	220	LYS	1	0.937	0.993	24.470	-12.347	-12.347	0.000	0.000	0.000	0.000
177	B	221	GLY	0	-0.018	0.001	29.936	-0.348	-0.348	0.000	0.000	0.000	0.000
178	B	239	THR	0	-0.062	-0.045	20.092	-0.117	-0.117	0.000	0.000	0.000	0.000
179	B	240	LEU	0	-0.005	-0.011	23.242	-0.152	-0.152	0.000	0.000	0.000	0.000
180	B	241	ARG	1	1.058	1.037	26.917	-11.156	-11.156	0.000	0.000	0.000	0.000
181	B	242	ASP	-1	-0.835	-0.944	28.458	9.650	9.650	0.000	0.000	0.000	0.000
182	B	243	MET	0	-0.008	-0.008	31.492	-0.218	-0.218	0.000	0.000	0.000	0.000
183	B	244	ASP	-1	-0.941	-0.959	30.084	10.113	10.113	0.000	0.000	0.000	0.000
184	B	245	PHE	0	-0.023	-0.007	30.943	-0.094	-0.094	0.000	0.000	0.000	0.000
185	B	246	LEU	0	0.013	0.008	32.707	-0.195	-0.195	0.000	0.000	0.000	0.000
186	B	247	ASN	0	-0.045	-0.038	35.347	-0.058	-0.058	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.916	0.966	32.543	-9.666	-9.666	0.000	0.000	0.000	0.000
188	B	249	ASN	0	-0.034	0.000	36.558	-0.118	-0.118	0.000	0.000	0.000	0.000
189	B	250	GLN	0	0.136	0.116	32.450	0.219	0.219	0.000	0.000	0.000	0.000
190	B	251	LYS	1	0.967	0.972	36.040	-8.156	-8.156	0.000	0.000	0.000	0.000
191	B	252	VAL	0	0.032	0.021	36.832	0.191	0.191	0.000	0.000	0.000	0.000
192	B	253	TYR	0	-0.051	-0.036	38.875	-0.142	-0.142	0.000	0.000	0.000	0.000
193	B	254	ILE	0	0.014	0.009	34.706	0.099	0.099	0.000	0.000	0.000	0.000
194	B	255	GLY	0	0.052	0.019	37.836	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	256	GLU	-1	-0.980	-0.984	39.933	6.996	6.996	0.000	0.000	0.000	0.000
196	B	257	GLU	-1	-0.881	-0.944	42.130	7.315	7.315	0.000	0.000	0.000	0.000
197	B	258	GLU	-1	-0.992	-1.001	37.212	8.503	8.503	0.000	0.000	0.000	0.000
198	B	259	LYS	1	0.877	0.955	37.207	-8.042	-8.042	0.000	0.000	0.000	0.000
199	B	260	LYS	1	0.983	0.985	39.071	-7.139	-7.139	0.000	0.000	0.000	0.000
200	B	261	ILE	0	0.082	0.034	35.971	0.144	0.144	0.000	0.000	0.000	0.000
201	B	262	PHE	0	0.004	-0.005	30.585	0.126	0.126	0.000	0.000	0.000	0.000
202	B	263	LEU	0	0.036	0.025	34.769	0.208	0.208	0.000	0.000	0.000	0.000
203	B	264	GLU	-1	-0.911	-0.964	36.890	8.199	8.199	0.000	0.000	0.000	0.000
204	B	265	LYS	1	0.821	0.916	32.021	-9.617	-9.617	0.000	0.000	0.000	0.000
205	B	266	LEU	0	0.088	0.045	32.649	0.059	0.059	0.000	0.000	0.000	0.000
206	B	267	LYS	1	0.970	0.971	33.905	-7.982	-7.982	0.000	0.000	0.000	0.000
207	B	268	ARG	1	0.799	0.888	32.777	-9.487	-9.487	0.000	0.000	0.000	0.000
208	B	269	ASP	-1	-0.654	-0.772	30.945	10.383	10.383	0.000	0.000	0.000	0.000
209	B	270	VAL	0	0.009	0.008	32.288	0.199	0.199	0.000	0.000	0.000	0.000
210	B	271	GLU	-1	-0.883	-0.974	33.402	8.381	8.381	0.000	0.000	0.000	0.000
211	B	272	PHE	0	-0.019	0.004	28.442	-0.107	-0.107	0.000	0.000	0.000	0.000
212	B	273	LEU	0	-0.004	0.005	28.124	0.019	0.019	0.000	0.000	0.000	0.000
213	B	274	VAL	0	0.013	0.034	30.984	0.060	0.060	0.000	0.000	0.000	0.000
214	B	275	GLN	0	-0.029	-0.007	34.110	-0.023	-0.023	0.000	0.000	0.000	0.000
215	B	276	LEU	0	-0.098	-0.027	29.265	-0.074	-0.074	0.000	0.000	0.000	0.000
216	B	277	LYS	1	0.905	0.955	31.166	-9.935	-9.935	0.000	0.000	0.000	0.000
217	B	278	ILE	0	-0.032	-0.035	26.775	0.129	0.129	0.000	0.000	0.000	0.000
218	B	279	MET	0	-0.049	-0.034	27.166	-0.332	-0.332	0.000	0.000	0.000	0.000
219	B	280	ASP	-1	-0.921	-0.964	26.389	11.444	11.444	0.000	0.000	0.000	0.000
220	B	281	TYR	0	0.059	0.018	25.557	0.352	0.352	0.000	0.000	0.000	0.000
221	B	282	SER	0	0.069	0.008	24.490	-0.457	-0.457	0.000	0.000	0.000	0.000
222	B	283	LEU	0	-0.085	-0.046	25.844	0.206	0.206	0.000	0.000	0.000	0.000
223	B	284	LEU	0	-0.004	0.017	20.679	-0.096	-0.096	0.000	0.000	0.000	0.000
224	B	285	LEU	0	-0.018	-0.008	24.622	-0.143	-0.143	0.000	0.000	0.000	0.000
225	B	286	GLY	0	0.038	0.021	24.917	0.535	0.535	0.000	0.000	0.000	0.000
226	B	287	ILE	0	0.008	0.025	25.849	-0.367	-0.367	0.000	0.000	0.000	0.000
227	B	288	HIS	1	0.861	0.930	26.445	-10.859	-10.859	0.000	0.000	0.000	0.000
228	B	289	ASP	-1	-0.870	-0.929	28.247	9.808	9.808	0.000	0.000	0.000	0.000
229	B	290	ILE	0	-0.055	-0.024	30.076	0.180	0.180	0.000	0.000	0.000	0.000
230	B	366	GLU	-1	-0.896	-0.956	32.604	9.267	9.267	0.000	0.000	0.000	0.000
231	B	367	VAL	0	-0.064	-0.036	29.036	-0.072	-0.072	0.000	0.000	0.000	0.000
232	B	368	TYR	0	0.032	-0.014	29.267	0.267	0.267	0.000	0.000	0.000	0.000
233	B	369	PHE	0	-0.055	-0.022	24.242	0.061	0.061	0.000	0.000	0.000	0.000
234	B	370	MET	0	0.033	0.001	25.354	0.205	0.205	0.000	0.000	0.000	0.000
235	B	371	GLY	0	-0.019	-0.004	25.883	-0.241	-0.241	0.000	0.000	0.000	0.000
236	B	372	LEU	0	-0.023	-0.014	24.996	0.292	0.292	0.000	0.000	0.000	0.000
237	B	373	ILE	0	-0.008	-0.040	19.543	0.380	0.380	0.000	0.000	0.000	0.000
238	B	374	ASP	-1	-0.936	-0.925	20.871	14.798	14.798	0.000	0.000	0.000	0.000
239	B	375	ILE	0	-0.050	0.001	22.707	-0.364	-0.364	0.000	0.000	0.000	0.000
240	B	376	LEU	0	-0.022	-0.006	19.562	0.233	0.233	0.000	0.000	0.000	0.000
241	B	404	HIS	0	-0.004	-0.020	36.774	0.246	0.246	0.000	0.000	0.000	0.000
242	B	405	PRO	0	0.022	0.011	33.412	-0.088	-0.088	0.000	0.000	0.000	0.000
243	B	406	GLU	-1	-0.860	-0.921	35.322	7.929	7.929	0.000	0.000	0.000	0.000
244	B	407	GLN	0	-0.028	-0.022	38.464	-0.135	-0.135	0.000	0.000	0.000	0.000
245	B	408	TYR	0	-0.048	-0.032	29.910	-0.214	-0.214	0.000	0.000	0.000	0.000
246	B	409	ALA	0	0.064	0.041	34.806	0.085	0.085	0.000	0.000	0.000	0.000
247	B	410	LYS	1	0.964	0.986	35.835	-7.300	-7.300	0.000	0.000	0.000	0.000
248	B	411	ARG	1	0.913	0.939	36.235	-8.455	-8.455	0.000	0.000	0.000	0.000
249	B	412	PHE	0	0.107	0.053	30.121	0.027	0.027	0.000	0.000	0.000	0.000
250	B	413	LEU	0	-0.030	0.019	34.755	-0.064	-0.064	0.000	0.000	0.000	0.000
251	B	414	ASP	-1	-0.960	-0.968	36.322	7.695	7.695	0.000	0.000	0.000	0.000
252	B	415	PHE	0	0.057	0.033	33.124	-0.030	-0.030	0.000	0.000	0.000	0.000
253	B	416	ILE	0	-0.143	-0.079	31.498	0.053	0.053	0.000	0.000	0.000	0.000
254	B	417	THR	0	-0.113	-0.065	34.704	-0.124	-0.124	0.000	0.000	0.000	0.000

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