FMO DATABASE

FMODB ID: 76NYK

Calculation Name: 1BO1-A-Xray372

Preferred Name: Phosphatidylinositol-5-phosphate 4-kinase type-2 beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BO1

Chain ID: A

ChEMBL ID: CHEMBL5667

UniProt ID: P78356

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5361892.740578
FMO2-HF: Nuclear repulsion	5225889.42973
FMO2-HF: Total energy	-136003.310847
FMO2-MP2: Total energy	-136396.166996

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:34:LYS)

Summations of interaction energy for fragment #1(A:34:LYS)

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.
-62.578	-59.538	0.07	-1.343	-1.767	-0.002

Interaction energy analysis for fragmet #1(A:34:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.981 / q_NPA : 0.988

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	36	PHE	0	0.007	0.010	3.354	-3.023	0.017	0.070	-1.343	-1.767	-0.002
4	A	37	ARG	1	0.783	0.864	5.358	32.843	32.843	0.000	0.000	0.000	0.000
5	A	38	ALA	0	0.053	0.022	9.297	0.043	0.043	0.000	0.000	0.000	0.000
6	A	39	SER	0	0.003	0.012	12.784	-0.543	-0.543	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.768	-0.852	15.531	-13.043	-13.043	0.000	0.000	0.000	0.000
8	A	41	PRO	0	0.051	0.010	15.939	-0.569	-0.569	0.000	0.000	0.000	0.000
9	A	42	ILE	0	0.024	0.008	16.575	-0.569	-0.569	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.038	0.025	16.244	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	44	SER	0	0.035	0.014	12.391	-0.562	-0.562	0.000	0.000	0.000	0.000
12	A	45	VAL	0	0.000	-0.004	12.676	-1.038	-1.038	0.000	0.000	0.000	0.000
13	A	46	LEU	0	-0.010	-0.003	15.001	0.091	0.091	0.000	0.000	0.000	0.000
14	A	47	MET	0	-0.011	0.039	9.730	0.152	0.152	0.000	0.000	0.000	0.000
15	A	48	TRP	0	-0.045	-0.026	10.041	-0.386	-0.386	0.000	0.000	0.000	0.000
16	A	49	GLY	0	0.028	-0.011	11.499	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	50	VAL	0	0.004	-0.003	13.950	0.364	0.364	0.000	0.000	0.000	0.000
18	A	51	ASN	0	0.007	0.024	7.280	-2.357	-2.357	0.000	0.000	0.000	0.000
19	A	52	HIS	0	-0.063	-0.034	10.760	-0.968	-0.968	0.000	0.000	0.000	0.000
20	A	53	THR	0	-0.036	-0.056	12.802	0.217	0.217	0.000	0.000	0.000	0.000
21	A	54	ILE	0	0.017	0.023	13.013	0.782	0.782	0.000	0.000	0.000	0.000
22	A	55	ASN	0	-0.014	-0.007	9.241	0.622	0.622	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.887	-0.914	13.145	-14.846	-14.846	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.019	-0.028	16.403	0.694	0.694	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.108	-0.054	14.593	0.427	0.427	0.000	0.000	0.000	0.000
26	A	59	ASN	0	-0.025	-0.013	14.817	0.434	0.434	0.000	0.000	0.000	0.000
27	A	60	VAL	0	-0.027	-0.001	18.544	0.560	0.560	0.000	0.000	0.000	0.000
28	A	61	PRO	0	0.013	0.007	21.852	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	62	VAL	0	0.038	0.011	22.999	0.103	0.103	0.000	0.000	0.000	0.000
30	A	63	PRO	0	-0.042	-0.005	25.292	0.211	0.211	0.000	0.000	0.000	0.000
31	A	64	VAL	0	0.017	-0.007	28.939	0.036	0.036	0.000	0.000	0.000	0.000
32	A	65	MET	0	-0.024	-0.014	32.065	0.221	0.221	0.000	0.000	0.000	0.000
33	A	66	LEU	0	-0.022	0.006	28.023	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	67	MET	0	0.021	0.012	31.843	0.383	0.383	0.000	0.000	0.000	0.000
35	A	68	PRO	0	0.027	-0.007	33.499	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.805	-0.904	33.408	-8.055	-8.055	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.801	-0.892	28.751	-9.653	-9.653	0.000	0.000	0.000	0.000
38	A	71	PHE	0	-0.008	-0.031	29.561	-0.260	-0.260	0.000	0.000	0.000	0.000
39	A	72	LYS	1	0.779	0.877	32.088	7.967	7.967	0.000	0.000	0.000	0.000
40	A	73	ALA	0	-0.010	0.012	28.132	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	74	TYR	0	-0.008	-0.019	25.506	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	75	SER	0	0.050	0.047	20.630	0.092	0.092	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.898	0.919	22.119	10.797	10.797	0.000	0.000	0.000	0.000
44	A	77	ILE	0	0.034	0.033	16.888	0.103	0.103	0.000	0.000	0.000	0.000
45	A	78	LYS	1	0.823	0.885	20.003	13.213	13.213	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.027	0.030	14.658	-0.179	-0.179	0.000	0.000	0.000	0.000
47	A	80	ASP	-1	-0.761	-0.868	18.023	-13.105	-13.105	0.000	0.000	0.000	0.000
48	A	81	ASN	0	0.050	0.034	12.952	0.467	0.467	0.000	0.000	0.000	0.000
49	A	82	HIS	0	0.022	0.002	16.103	-0.443	-0.443	0.000	0.000	0.000	0.000
50	A	83	LEU	0	-0.029	-0.015	16.545	-0.548	-0.548	0.000	0.000	0.000	0.000
51	A	84	PHE	0	0.025	0.016	9.128	-1.297	-1.297	0.000	0.000	0.000	0.000
52	A	85	ASN	0	-0.048	-0.034	7.711	-1.258	-1.258	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.931	0.945	10.231	22.618	22.618	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.855	-0.898	8.658	-23.851	-23.851	0.000	0.000	0.000	0.000
55	A	88	ASN	0	-0.004	-0.012	7.631	-1.672	-1.672	0.000	0.000	0.000	0.000
56	A	89	LEU	0	-0.006	0.010	9.739	0.947	0.947	0.000	0.000	0.000	0.000
57	A	90	PRO	0	0.035	0.025	12.699	0.121	0.121	0.000	0.000	0.000	0.000
58	A	91	SER	0	0.033	0.007	15.218	-0.598	-0.598	0.000	0.000	0.000	0.000
59	A	92	ARG	1	0.782	0.873	16.739	13.373	13.373	0.000	0.000	0.000	0.000
60	A	93	PHE	0	0.016	0.025	13.590	0.395	0.395	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.874	0.924	19.446	12.116	12.116	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.041	0.045	17.708	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	96	LYS	1	0.888	0.953	19.752	10.754	10.754	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.745	-0.828	19.649	-13.571	-13.571	0.000	0.000	0.000	0.000
65	A	98	TYR	0	-0.005	-0.029	22.293	0.396	0.396	0.000	0.000	0.000	0.000
66	A	99	CYS	0	0.020	0.031	25.099	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	100	PRO	0	0.010	0.009	21.403	0.110	0.110	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.036	0.025	23.139	-0.299	-0.299	0.000	0.000	0.000	0.000
69	A	102	VAL	0	0.003	0.009	24.969	0.101	0.101	0.000	0.000	0.000	0.000
70	A	103	PHE	0	-0.010	-0.016	23.579	0.137	0.137	0.000	0.000	0.000	0.000
71	A	104	ARG	1	0.879	0.947	19.436	12.269	12.269	0.000	0.000	0.000	0.000
72	A	105	ASN	0	0.016	0.000	22.629	0.353	0.353	0.000	0.000	0.000	0.000
73	A	106	LEU	0	-0.051	-0.026	25.884	0.314	0.314	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.789	0.883	18.751	13.087	13.087	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.813	-0.891	23.231	-10.184	-10.184	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.853	0.928	24.364	9.161	9.161	0.000	0.000	0.000	0.000
77	A	110	PHE	0	-0.021	-0.005	25.567	0.363	0.363	0.000	0.000	0.000	0.000
78	A	111	GLY	0	0.014	0.018	25.343	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	ILE	0	-0.065	-0.035	19.720	-0.282	-0.282	0.000	0.000	0.000	0.000
80	A	113	ASP	-1	-0.801	-0.901	16.134	-14.189	-14.189	0.000	0.000	0.000	0.000
81	A	114	ASP	-1	-0.783	-0.906	16.027	-13.677	-13.677	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.012	-0.012	10.458	-1.694	-1.694	0.000	0.000	0.000	0.000
83	A	116	ASP	-1	-0.817	-0.863	12.386	-15.728	-15.728	0.000	0.000	0.000	0.000
84	A	117	TYR	0	0.018	-0.002	14.398	-0.327	-0.327	0.000	0.000	0.000	0.000
85	A	118	GLN	0	0.055	0.018	9.884	-0.908	-0.908	0.000	0.000	0.000	0.000
86	A	119	ASN	0	-0.061	-0.022	9.048	-2.540	-2.540	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.035	-0.044	11.038	-0.950	-0.950	0.000	0.000	0.000	0.000
88	A	121	VAL	0	-0.023	-0.017	13.537	0.082	0.082	0.000	0.000	0.000	0.000
89	A	122	THR	0	-0.089	-0.071	8.603	-1.042	-1.042	0.000	0.000	0.000	0.000
90	A	123	ARG	1	0.914	0.961	7.736	19.453	19.453	0.000	0.000	0.000	0.000
91	A	124	SER	0	0.003	-0.007	8.821	-1.841	-1.841	0.000	0.000	0.000	0.000
92	A	125	ALA	0	-0.002	-0.012	11.313	0.865	0.865	0.000	0.000	0.000	0.000
93	A	126	PRO	0	-0.034	-0.008	13.370	0.588	0.588	0.000	0.000	0.000	0.000
94	A	127	ILE	0	0.030	0.020	16.946	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	128	ASN	0	-0.007	-0.026	19.528	0.040	0.040	0.000	0.000	0.000	0.000
96	A	129	SER	0	0.013	0.009	22.879	0.102	0.102	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.789	-0.872	26.008	-9.031	-9.031	0.000	0.000	0.000	0.000
98	A	131	SER	0	-0.047	-0.023	28.266	0.012	0.012	0.000	0.000	0.000	0.000
99	A	132	GLN	0	0.035	0.014	30.054	0.450	0.450	0.000	0.000	0.000	0.000
100	A	133	GLY	0	-0.026	-0.021	32.894	0.145	0.145	0.000	0.000	0.000	0.000
101	A	134	ARG	1	0.817	0.896	33.508	8.083	8.083	0.000	0.000	0.000	0.000
102	A	135	CYS	0	0.018	0.025	35.085	0.100	0.100	0.000	0.000	0.000	0.000
103	A	136	GLY	0	-0.015	-0.020	31.059	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	137	THR	0	-0.047	-0.029	29.828	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	138	ARG	1	0.810	0.870	22.277	12.211	12.211	0.000	0.000	0.000	0.000
106	A	139	PHE	0	0.076	0.032	26.582	0.004	0.004	0.000	0.000	0.000	0.000
107	A	140	LEU	0	-0.034	-0.010	20.543	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	141	THR	0	-0.010	-0.022	21.481	0.400	0.400	0.000	0.000	0.000	0.000
109	A	142	THR	0	0.003	-0.021	16.599	-0.371	-0.371	0.000	0.000	0.000	0.000
110	A	143	TYR	0	0.025	0.021	12.635	0.255	0.255	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.758	-0.821	16.360	-14.515	-14.515	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.890	0.942	18.187	12.135	12.135	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.761	0.851	16.400	14.692	14.692	0.000	0.000	0.000	0.000
114	A	147	PHE	0	0.007	-0.002	17.599	0.430	0.430	0.000	0.000	0.000	0.000
115	A	148	VAL	0	0.012	0.019	21.433	-0.280	-0.280	0.000	0.000	0.000	0.000
116	A	149	ILE	0	-0.039	-0.024	19.063	0.045	0.045	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.882	0.956	23.105	9.359	9.359	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.049	-0.031	24.755	-0.369	-0.369	0.000	0.000	0.000	0.000
119	A	152	VAL	0	-0.031	-0.013	26.854	0.301	0.301	0.000	0.000	0.000	0.000
120	A	153	SER	0	-0.014	-0.043	29.650	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	154	SER	0	-0.051	-0.054	31.562	-0.199	-0.199	0.000	0.000	0.000	0.000
122	A	155	GLU	-1	-0.812	-0.898	32.941	-8.073	-8.073	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.730	-0.832	32.041	-8.745	-8.745	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.020	-0.030	28.882	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	158	ALA	0	0.010	0.018	31.723	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	159	GLU	-1	-0.831	-0.893	35.119	-7.783	-7.783	0.000	0.000	0.000	0.000
127	A	160	MET	0	0.034	0.005	29.366	0.136	0.136	0.000	0.000	0.000	0.000
128	A	161	HIS	1	0.736	0.848	29.305	9.278	9.278	0.000	0.000	0.000	0.000
129	A	162	ASN	0	-0.064	-0.023	34.043	0.241	0.241	0.000	0.000	0.000	0.000
130	A	163	ILE	0	0.033	0.025	34.636	0.143	0.143	0.000	0.000	0.000	0.000
131	A	164	LEU	0	-0.018	0.007	29.377	0.071	0.071	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.876	0.937	33.469	7.825	7.825	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.923	0.953	35.484	6.836	6.836	0.000	0.000	0.000	0.000
134	A	167	TYR	0	0.001	-0.023	30.119	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	168	HIS	0	0.004	-0.007	30.397	0.208	0.208	0.000	0.000	0.000	0.000
136	A	169	GLN	0	-0.049	-0.028	33.343	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.088	0.043	36.677	0.044	0.044	0.000	0.000	0.000	0.000
138	A	171	ILE	0	0.008	0.004	30.644	0.041	0.041	0.000	0.000	0.000	0.000
139	A	172	VAL	0	-0.021	-0.006	33.611	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.864	-0.912	35.061	-7.118	-7.118	0.000	0.000	0.000	0.000
141	A	174	CYS	0	-0.048	0.009	35.793	0.236	0.236	0.000	0.000	0.000	0.000
142	A	175	HIS	0	-0.080	-0.042	33.887	0.001	0.001	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.044	0.028	30.880	-0.127	-0.127	0.000	0.000	0.000	0.000
144	A	177	ASN	0	-0.034	-0.026	31.548	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	178	THR	0	0.007	0.008	33.544	0.106	0.106	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.011	-0.002	33.770	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	180	LEU	0	-0.033	-0.013	34.196	-0.144	-0.144	0.000	0.000	0.000	0.000
148	A	181	PRO	0	0.045	0.033	30.521	-0.212	-0.212	0.000	0.000	0.000	0.000
149	A	182	GLN	0	0.038	0.045	27.794	-0.167	-0.167	0.000	0.000	0.000	0.000
150	A	183	PHE	0	-0.003	-0.012	26.204	-0.388	-0.388	0.000	0.000	0.000	0.000
151	A	184	LEU	0	0.029	0.021	21.162	0.056	0.056	0.000	0.000	0.000	0.000
152	A	185	GLY	0	0.040	0.016	21.597	-0.419	-0.419	0.000	0.000	0.000	0.000
153	A	186	MET	0	-0.019	0.032	22.649	0.221	0.221	0.000	0.000	0.000	0.000
154	A	187	TYR	0	-0.037	-0.027	18.882	-0.135	-0.135	0.000	0.000	0.000	0.000
155	A	188	ARG	1	0.782	0.892	22.422	11.362	11.362	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.002	0.013	18.254	-0.303	-0.303	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.066	-0.049	21.222	0.769	0.769	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.036	0.018	19.140	-0.680	-0.680	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.848	-0.923	21.879	-12.959	-12.959	0.000	0.000	0.000	0.000
160	A	193	GLY	0	-0.068	-0.026	24.357	0.494	0.494	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.015	0.016	25.927	0.333	0.333	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.814	-0.910	25.218	-11.011	-11.011	0.000	0.000	0.000	0.000
163	A	196	THR	0	-0.026	-0.017	23.678	0.145	0.145	0.000	0.000	0.000	0.000
164	A	197	TYR	0	0.000	-0.010	24.474	-0.329	-0.329	0.000	0.000	0.000	0.000
165	A	198	MET	0	0.014	0.002	21.251	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	199	VAL	0	-0.019	-0.004	24.605	0.009	0.009	0.000	0.000	0.000	0.000
167	A	200	VAL	0	0.010	0.020	19.528	0.030	0.030	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.029	-0.019	22.779	0.423	0.423	0.000	0.000	0.000	0.000
169	A	202	ARG	1	0.874	0.936	23.733	9.871	9.871	0.000	0.000	0.000	0.000
170	A	203	ASN	0	-0.042	-0.021	24.572	0.367	0.367	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.024	0.004	26.917	0.068	0.068	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.012	0.004	28.912	0.202	0.202	0.000	0.000	0.000	0.000
173	A	206	SER	0	-0.008	0.006	27.321	-0.230	-0.230	0.000	0.000	0.000	0.000
174	A	207	HIS	0	0.050	0.017	21.325	0.296	0.296	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.835	0.915	24.482	9.688	9.688	0.000	0.000	0.000	0.000
176	A	209	LEU	0	0.012	0.014	26.143	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	210	THR	0	0.022	0.015	29.477	-0.145	-0.145	0.000	0.000	0.000	0.000
178	A	211	VAL	0	-0.034	-0.011	31.097	0.278	0.278	0.000	0.000	0.000	0.000
179	A	212	HIS	0	0.001	-0.004	33.426	0.091	0.091	0.000	0.000	0.000	0.000
180	A	213	ARG	1	0.807	0.871	36.529	7.126	7.126	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.812	0.888	34.219	8.492	8.492	0.000	0.000	0.000	0.000
182	A	215	TYR	0	-0.063	-0.048	37.593	0.140	0.140	0.000	0.000	0.000	0.000
183	A	216	ASP	-1	-0.800	-0.881	38.211	-7.708	-7.708	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.018	-0.008	39.848	0.174	0.174	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.856	0.898	42.306	6.867	6.867	0.000	0.000	0.000	0.000
186	A	219	GLY	0	0.000	0.001	44.043	0.061	0.061	0.000	0.000	0.000	0.000
187	A	220	SER	0	-0.118	-0.085	47.264	0.158	0.158	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.002	-0.021	49.188	0.034	0.034	0.000	0.000	0.000	0.000
189	A	222	VAL	0	-0.041	-0.017	52.295	0.036	0.036	0.000	0.000	0.000	0.000
190	A	223	ALA	0	0.095	0.054	50.043	0.086	0.086	0.000	0.000	0.000	0.000
191	A	224	ARG	1	0.788	0.867	42.797	6.939	6.939	0.000	0.000	0.000	0.000
192	A	225	GLU	-1	-0.802	-0.886	46.837	-6.631	-6.631	0.000	0.000	0.000	0.000
193	A	226	ALA	0	-0.024	-0.010	47.184	0.003	0.003	0.000	0.000	0.000	0.000
194	A	227	SER	0	-0.014	-0.025	41.695	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.828	-0.902	44.000	-6.719	-6.719	0.000	0.000	0.000	0.000
196	A	229	LYS	1	0.939	0.948	41.010	7.375	7.375	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.774	-0.852	37.610	-8.237	-8.237	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.784	0.869	39.815	6.531	6.531	0.000	0.000	0.000	0.000
199	A	232	ALA	0	-0.049	-0.003	39.410	0.072	0.072	0.000	0.000	0.000	0.000
200	A	233	LYS	1	0.954	0.966	37.033	8.240	8.240	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.900	-0.938	33.439	-8.859	-8.859	0.000	0.000	0.000	0.000
202	A	235	LEU	0	-0.004	0.002	33.186	0.213	0.213	0.000	0.000	0.000	0.000
203	A	236	PRO	0	0.030	0.028	35.887	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.042	-0.027	36.988	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	238	PHE	0	-0.002	0.023	38.843	0.194	0.194	0.000	0.000	0.000	0.000
206	A	239	LYN	0	-0.032	0.003	41.234	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	240	ASP	-1	-0.735	-0.861	44.175	-6.639	-6.639	0.000	0.000	0.000	0.000
208	A	241	ASN	0	0.023	-0.007	46.836	0.115	0.115	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.776	-0.860	45.601	-6.554	-6.554	0.000	0.000	0.000	0.000
210	A	243	PHE	0	0.053	0.009	43.786	0.069	0.069	0.000	0.000	0.000	0.000
211	A	244	LEU	0	-0.018	-0.002	46.974	0.074	0.074	0.000	0.000	0.000	0.000
212	A	245	ASN	0	-0.077	-0.048	50.193	0.141	0.141	0.000	0.000	0.000	0.000
213	A	246	GLU	-1	-0.777	-0.837	46.022	-6.652	-6.652	0.000	0.000	0.000	0.000
214	A	247	GLY	0	0.001	0.004	50.182	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	248	GLN	0	-0.022	-0.016	43.846	0.106	0.106	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.855	0.945	46.714	6.277	6.277	0.000	0.000	0.000	0.000
217	A	250	LEU	0	0.044	0.004	41.630	-0.170	-0.170	0.000	0.000	0.000	0.000
218	A	251	HIS	0	-0.011	-0.001	45.100	0.071	0.071	0.000	0.000	0.000	0.000
219	A	252	VAL	0	0.016	0.007	41.679	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	253	GLY	0	0.085	0.052	43.800	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	254	GLU	-1	-0.971	-0.967	46.584	-5.674	-5.674	0.000	0.000	0.000	0.000
222	A	255	GLU	-1	-0.770	-0.872	44.619	-6.383	-6.383	0.000	0.000	0.000	0.000
223	A	256	SER	0	-0.006	-0.003	41.298	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	257	LYS	1	0.876	0.939	43.047	5.927	5.927	0.000	0.000	0.000	0.000
225	A	258	LYS	1	0.832	0.906	45.442	6.286	6.286	0.000	0.000	0.000	0.000
226	A	259	ASN	0	-0.017	-0.024	41.297	0.049	0.049	0.000	0.000	0.000	0.000
227	A	260	PHE	0	-0.012	-0.004	38.990	-0.146	-0.146	0.000	0.000	0.000	0.000
228	A	261	LEU	0	0.033	0.014	41.926	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	262	GLU	-1	-0.898	-0.955	44.536	-6.212	-6.212	0.000	0.000	0.000	0.000
230	A	263	LYS	1	0.834	0.927	35.860	7.750	7.750	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.022	0.003	41.190	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	265	LYS	1	0.795	0.883	42.361	6.117	6.117	0.000	0.000	0.000	0.000
233	A	266	ARG	1	0.872	0.906	39.961	7.033	7.033	0.000	0.000	0.000	0.000
234	A	267	ASP	-1	-0.756	-0.895	37.647	-7.638	-7.638	0.000	0.000	0.000	0.000
235	A	268	VAL	0	-0.012	-0.004	40.637	-0.052	-0.052	0.000	0.000	0.000	0.000
236	A	269	GLU	-1	-0.817	-0.878	43.166	-6.118	-6.118	0.000	0.000	0.000	0.000
237	A	270	PHE	0	-0.021	-0.019	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.027	-0.015	38.038	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	272	ALA	0	0.064	0.034	41.839	0.007	0.007	0.000	0.000	0.000	0.000
240	A	273	GLN	0	-0.018	0.006	44.266	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.085	-0.046	39.006	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	275	LYS	1	0.959	0.988	43.237	6.807	6.807	0.000	0.000	0.000	0.000
243	A	276	ILE	0	-0.057	-0.023	38.088	0.023	0.023	0.000	0.000	0.000	0.000
244	A	277	MET	0	-0.037	-0.019	42.210	0.191	0.191	0.000	0.000	0.000	0.000
245	A	278	ASP	-1	-0.869	-0.948	41.912	-6.826	-6.826	0.000	0.000	0.000	0.000
246	A	279	TYR	0	-0.027	0.014	38.823	-0.079	-0.079	0.000	0.000	0.000	0.000
247	A	280	SER	0	-0.011	-0.022	38.636	0.153	0.153	0.000	0.000	0.000	0.000
248	A	281	LEU	0	-0.026	-0.023	38.273	-0.180	-0.180	0.000	0.000	0.000	0.000
249	A	282	LEU	0	-0.008	0.004	32.639	0.045	0.045	0.000	0.000	0.000	0.000
250	A	283	VAL	0	0.017	-0.007	36.623	0.012	0.012	0.000	0.000	0.000	0.000
251	A	284	GLY	0	-0.018	-0.009	34.936	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.022	-0.026	36.022	0.080	0.080	0.000	0.000	0.000	0.000
253	A	286	HIS	0	-0.023	-0.014	33.222	-0.086	-0.086	0.000	0.000	0.000	0.000
254	A	287	ASP	-1	-0.825	-0.906	36.237	-7.125	-7.125	0.000	0.000	0.000	0.000
255	A	288	VAL	0	0.048	0.006	36.581	-0.160	-0.160	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.810	-0.913	37.856	-7.134	-7.134	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.794	0.882	36.520	8.049	8.049	0.000	0.000	0.000	0.000
258	A	291	ALA	0	-0.046	-0.031	33.896	-0.142	-0.142	0.000	0.000	0.000	0.000
259	A	292	GLU	-1	-0.911	-0.943	34.797	-7.788	-7.788	0.000	0.000	0.000	0.000
260	A	293	GLN	0	-0.041	-0.019	36.518	-0.085	-0.085	0.000	0.000	0.000	0.000
261	A	294	GLU	-1	-0.803	-0.879	33.616	-8.716	-8.716	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.986	-0.992	29.553	-9.891	-9.891	0.000	0.000	0.000	0.000
263	A	296	MET	0	0.030	0.015	32.652	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	297	GLU	-1	-0.851	-0.907	35.049	-8.629	-8.629	0.000	0.000	0.000	0.000
265	A	298	VAL	0	-0.070	-0.041	28.490	-0.174	-0.174	0.000	0.000	0.000	0.000
266	A	299	GLU	-1	-0.972	-0.982	31.195	-9.368	-9.368	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.931	-0.963	32.628	-7.964	-7.964	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.738	0.837	32.267	8.999	8.999	0.000	0.000	0.000	0.000
269	A	302	ALA	0	-0.027	-0.014	30.155	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	303	GLU	-1	-1.034	-1.013	31.908	-8.359	-8.359	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-1.023	-0.998	35.481	-7.675	-7.675	0.000	0.000	0.000	0.000
272	A	305	GLU	-1	-0.916	-0.955	33.574	-9.064	-9.064	0.000	0.000	0.000	0.000
273	A	306	GLU	-1	-1.068	-1.020	28.632	-10.884	-10.884	0.000	0.000	0.000	0.000
274	A	342	PHE	0	-0.069	-0.048	30.390	-0.123	-0.123	0.000	0.000	0.000	0.000
275	A	343	ASP	-1	-0.717	-0.842	31.617	-8.081	-8.081	0.000	0.000	0.000	0.000
276	A	344	PRO	0	0.078	0.056	32.529	-0.164	-0.164	0.000	0.000	0.000	0.000
277	A	345	SER	0	-0.021	-0.011	30.487	-0.341	-0.341	0.000	0.000	0.000	0.000
278	A	346	VAL	0	0.015	-0.019	26.833	-0.074	-0.074	0.000	0.000	0.000	0.000
279	A	347	ASP	-1	-0.875	-0.923	28.968	-8.643	-8.643	0.000	0.000	0.000	0.000
280	A	348	VAL	0	-0.013	-0.009	25.991	0.042	0.042	0.000	0.000	0.000	0.000
281	A	349	TYR	0	-0.031	-0.024	20.630	-0.149	-0.149	0.000	0.000	0.000	0.000
282	A	350	ALA	0	-0.012	-0.017	25.731	-0.172	-0.172	0.000	0.000	0.000	0.000
283	A	351	MET	0	-0.029	0.019	28.342	0.296	0.296	0.000	0.000	0.000	0.000
284	A	352	LYS	1	0.776	0.882	30.209	9.032	9.032	0.000	0.000	0.000	0.000
285	A	353	SER	0	0.005	0.026	32.549	0.052	0.052	0.000	0.000	0.000	0.000
286	A	354	HIS	0	-0.033	-0.024	34.356	0.108	0.108	0.000	0.000	0.000	0.000
287	A	355	GLU	-1	-0.862	-0.930	37.379	-7.726	-7.726	0.000	0.000	0.000	0.000
288	A	356	SER	0	-0.043	-0.041	39.211	0.077	0.077	0.000	0.000	0.000	0.000
289	A	357	SER	0	-0.029	-0.028	42.642	0.035	0.035	0.000	0.000	0.000	0.000
290	A	358	PRO	0	-0.065	-0.009	45.569	0.072	0.072	0.000	0.000	0.000	0.000
291	A	359	LYS	1	0.904	0.928	37.598	7.591	7.591	0.000	0.000	0.000	0.000
292	A	360	LYS	1	0.814	0.888	41.924	7.055	7.055	0.000	0.000	0.000	0.000
293	A	361	GLU	-1	-0.840	-0.885	39.490	-7.030	-7.030	0.000	0.000	0.000	0.000
294	A	362	VAL	0	-0.011	-0.001	33.976	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	363	TYR	0	-0.027	-0.035	36.619	-0.066	-0.066	0.000	0.000	0.000	0.000
296	A	364	PHE	0	0.011	-0.005	31.096	-0.207	-0.207	0.000	0.000	0.000	0.000
297	A	365	MET	0	-0.025	0.002	35.099	0.116	0.116	0.000	0.000	0.000	0.000
298	A	366	ALA	0	0.021	0.002	33.602	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	367	ILE	0	-0.006	0.007	35.581	0.027	0.027	0.000	0.000	0.000	0.000
300	A	368	ILE	0	-0.008	-0.004	30.928	-0.277	-0.277	0.000	0.000	0.000	0.000
301	A	369	ASP	-1	-0.814	-0.901	33.332	-8.849	-8.849	0.000	0.000	0.000	0.000
302	A	370	ILE	0	-0.048	-0.025	33.283	0.175	0.175	0.000	0.000	0.000	0.000
303	A	371	LEU	0	-0.042	-0.013	31.842	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	372	THR	0	-0.044	-0.038	36.178	0.071	0.071	0.000	0.000	0.000	0.000
305	A	391	ALA	0	0.069	0.030	56.081	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	392	GLY	0	-0.056	-0.031	57.486	0.028	0.028	0.000	0.000	0.000	0.000
307	A	393	ALA	0	-0.024	-0.027	59.375	0.066	0.066	0.000	0.000	0.000	0.000
308	A	394	GLU	-1	-0.894	-0.933	53.199	-5.821	-5.821	0.000	0.000	0.000	0.000
309	A	395	ILE	0	-0.030	-0.008	55.408	-0.066	-0.066	0.000	0.000	0.000	0.000
310	A	396	SER	0	-0.034	-0.035	56.864	0.110	0.110	0.000	0.000	0.000	0.000
311	A	397	THR	0	-0.006	0.006	52.967	0.006	0.006	0.000	0.000	0.000	0.000
312	A	398	VAL	0	-0.038	-0.016	50.286	0.040	0.040	0.000	0.000	0.000	0.000
313	A	399	ASN	0	0.034	0.021	50.590	-0.120	-0.120	0.000	0.000	0.000	0.000
314	A	400	PRO	0	0.073	0.006	46.493	0.029	0.029	0.000	0.000	0.000	0.000
315	A	401	GLU	-1	-0.841	-0.915	48.133	-6.093	-6.093	0.000	0.000	0.000	0.000
316	A	402	GLN	0	-0.084	-0.028	50.542	0.069	0.069	0.000	0.000	0.000	0.000
317	A	403	TYR	0	-0.046	-0.042	43.453	0.097	0.097	0.000	0.000	0.000	0.000
318	A	404	SER	0	-0.008	-0.020	46.709	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	405	LYS	1	0.973	0.978	47.760	5.415	5.415	0.000	0.000	0.000	0.000
320	A	406	ARG	1	0.991	1.021	48.153	6.056	6.056	0.000	0.000	0.000	0.000
321	A	407	PHE	0	0.019	0.017	40.807	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	408	ASN	0	-0.032	-0.022	45.596	0.047	0.047	0.000	0.000	0.000	0.000
323	A	409	GLU	-1	-0.922	-0.960	47.235	-5.590	-5.590	0.000	0.000	0.000	0.000
324	A	410	PHE	0	0.012	0.011	46.417	0.041	0.041	0.000	0.000	0.000	0.000
325	A	411	MET	0	0.002	-0.007	43.170	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	412	SER	0	-0.032	-0.019	46.115	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	413	ASN	0	-0.075	-0.052	48.563	0.130	0.130	0.000	0.000	0.000	0.000
328	A	414	ILE	0	-0.036	0.014	43.665	0.012	0.012	0.000	0.000	0.000	0.000
329	A	415	LEU	0	0.005	0.020	43.399	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	416	THR	0	-0.022	-0.023	46.589	0.115	0.115	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:34:LYS)