FMO DATABASE

FMODB ID: MN8RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5361002.353096
FMO2-HF: Nuclear repulsion	5225000.883953
FMO2-HF: Total energy	-136001.469142
FMO2-MP2: Total energy	-136394.553686

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.
-57.702	-53.957	0.481	-1.629	-2.598	-0.005

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 : 0.970 / q_NPA : 0.986

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	0.001	0.004	3.069	-3.895	-0.150	0.481	-1.629	-2.598	-0.005
4	A	37	ARG	1	0.819	0.901	5.583	32.912	32.912	0.000	0.000	0.000	0.000
5	A	38	ALA	0	0.057	0.024	9.301	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	39	SER	0	0.026	0.031	12.728	-0.474	-0.474	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.793	-0.863	15.699	-13.192	-13.192	0.000	0.000	0.000	0.000
8	A	41	PRO	0	0.071	0.019	15.850	-0.685	-0.685	0.000	0.000	0.000	0.000
9	A	42	ILE	0	0.008	-0.002	16.394	-0.630	-0.630	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.032	0.013	16.047	-0.173	-0.173	0.000	0.000	0.000	0.000
11	A	44	SER	0	0.043	0.010	12.071	-0.886	-0.886	0.000	0.000	0.000	0.000
12	A	45	VAL	0	0.002	-0.006	12.582	-1.029	-1.029	0.000	0.000	0.000	0.000
13	A	46	LEU	0	0.007	0.004	15.054	0.044	0.044	0.000	0.000	0.000	0.000
14	A	47	MET	0	-0.019	0.023	9.542	0.112	0.112	0.000	0.000	0.000	0.000
15	A	48	TRP	0	-0.036	-0.031	9.654	-0.275	-0.275	0.000	0.000	0.000	0.000
16	A	49	GLY	0	0.053	-0.001	11.389	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	50	VAL	0	0.006	-0.002	13.906	0.416	0.416	0.000	0.000	0.000	0.000
18	A	51	ASN	0	0.005	0.014	7.582	-1.019	-1.019	0.000	0.000	0.000	0.000
19	A	52	HIS	0	-0.095	-0.047	10.828	-0.863	-0.863	0.000	0.000	0.000	0.000
20	A	53	THR	0	-0.014	-0.020	12.534	0.299	0.299	0.000	0.000	0.000	0.000
21	A	54	ILE	0	-0.007	0.016	13.060	0.820	0.820	0.000	0.000	0.000	0.000
22	A	55	ASN	0	-0.005	-0.009	8.693	0.539	0.539	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.915	-0.927	12.771	-15.292	-15.292	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.017	-0.036	15.828	0.843	0.843	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.116	-0.065	14.479	0.499	0.499	0.000	0.000	0.000	0.000
26	A	59	ASN	0	0.009	0.008	14.868	0.255	0.255	0.000	0.000	0.000	0.000
27	A	60	VAL	0	-0.044	0.001	18.564	0.623	0.623	0.000	0.000	0.000	0.000
28	A	61	PRO	0	0.028	0.007	21.697	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	62	VAL	0	0.035	0.015	22.991	0.052	0.052	0.000	0.000	0.000	0.000
30	A	63	PRO	0	-0.055	-0.011	25.342	0.234	0.234	0.000	0.000	0.000	0.000
31	A	64	VAL	0	0.033	0.012	28.932	0.015	0.015	0.000	0.000	0.000	0.000
32	A	65	MET	0	-0.014	-0.017	32.044	0.184	0.184	0.000	0.000	0.000	0.000
33	A	66	LEU	0	-0.021	0.003	28.140	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	67	MET	0	0.014	0.015	32.083	0.381	0.381	0.000	0.000	0.000	0.000
35	A	68	PRO	0	0.058	0.001	33.504	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.811	-0.906	33.302	-8.198	-8.198	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.822	-0.906	28.964	-9.715	-9.715	0.000	0.000	0.000	0.000
38	A	71	PHE	0	-0.036	-0.034	29.597	-0.263	-0.263	0.000	0.000	0.000	0.000
39	A	72	LYS	1	0.799	0.876	31.997	8.025	8.025	0.000	0.000	0.000	0.000
40	A	73	ALA	0	-0.019	0.015	28.003	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	74	TYR	0	-0.022	-0.031	25.604	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	75	SER	0	0.058	0.054	20.609	0.070	0.070	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.891	0.926	22.501	10.691	10.691	0.000	0.000	0.000	0.000
44	A	77	ILE	0	0.054	0.038	17.033	0.084	0.084	0.000	0.000	0.000	0.000
45	A	78	LYS	1	0.787	0.867	20.017	13.024	13.024	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.047	0.038	14.642	0.005	0.005	0.000	0.000	0.000	0.000
47	A	80	ASP	-1	-0.751	-0.852	18.001	-13.103	-13.103	0.000	0.000	0.000	0.000
48	A	81	ASN	0	0.001	0.011	13.319	0.305	0.305	0.000	0.000	0.000	0.000
49	A	82	HIS	0	0.031	0.002	16.131	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	83	LEU	0	-0.027	-0.017	16.098	-0.543	-0.543	0.000	0.000	0.000	0.000
51	A	84	PHE	0	0.035	0.016	9.080	-1.272	-1.272	0.000	0.000	0.000	0.000
52	A	85	ASN	0	-0.058	-0.034	8.193	-0.697	-0.697	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.917	0.934	9.958	22.373	22.373	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.853	-0.903	8.529	-23.422	-23.422	0.000	0.000	0.000	0.000
55	A	88	ASN	0	0.011	0.005	8.042	0.408	0.408	0.000	0.000	0.000	0.000
56	A	89	LEU	0	-0.019	0.012	9.713	1.293	1.293	0.000	0.000	0.000	0.000
57	A	90	PRO	0	0.038	0.029	12.335	0.204	0.204	0.000	0.000	0.000	0.000
58	A	91	SER	0	0.030	0.006	15.297	-0.411	-0.411	0.000	0.000	0.000	0.000
59	A	92	ARG	1	0.813	0.883	16.874	13.190	13.190	0.000	0.000	0.000	0.000
60	A	93	PHE	0	0.016	0.022	13.424	0.296	0.296	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.907	0.955	19.400	12.173	12.173	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.034	0.041	17.639	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	96	LYS	1	0.881	0.949	19.712	10.701	10.701	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.755	-0.894	19.591	-13.601	-13.601	0.000	0.000	0.000	0.000
65	A	98	TYR	0	-0.027	-0.037	22.211	0.491	0.491	0.000	0.000	0.000	0.000
66	A	99	CYS	0	0.013	0.029	25.253	0.015	0.015	0.000	0.000	0.000	0.000
67	A	100	PRO	0	0.022	0.009	21.454	0.112	0.112	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.021	0.014	23.172	-0.306	-0.306	0.000	0.000	0.000	0.000
69	A	102	VAL	0	0.030	0.016	25.169	0.062	0.062	0.000	0.000	0.000	0.000
70	A	103	PHE	0	-0.019	-0.009	23.611	0.167	0.167	0.000	0.000	0.000	0.000
71	A	104	ARG	1	0.914	0.965	20.046	12.324	12.324	0.000	0.000	0.000	0.000
72	A	105	ASN	0	0.016	0.006	22.736	0.329	0.329	0.000	0.000	0.000	0.000
73	A	106	LEU	0	-0.015	-0.018	26.031	0.198	0.198	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.815	0.902	18.777	13.235	13.235	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.855	-0.906	23.765	-10.266	-10.266	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.852	0.927	24.758	9.210	9.210	0.000	0.000	0.000	0.000
77	A	110	PHE	0	-0.051	-0.016	25.883	0.402	0.402	0.000	0.000	0.000	0.000
78	A	111	GLY	0	0.012	0.013	25.405	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	112	ILE	0	-0.052	-0.024	19.840	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	113	ASP	-1	-0.833	-0.908	16.701	-14.306	-14.306	0.000	0.000	0.000	0.000
81	A	114	ASP	-1	-0.766	-0.894	16.134	-14.050	-14.050	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.022	-0.018	10.962	-1.726	-1.726	0.000	0.000	0.000	0.000
83	A	116	ASP	-1	-0.807	-0.873	12.821	-15.835	-15.835	0.000	0.000	0.000	0.000
84	A	117	TYR	0	0.003	-0.009	14.986	-0.213	-0.213	0.000	0.000	0.000	0.000
85	A	118	GLN	0	0.019	-0.003	9.842	-0.217	-0.217	0.000	0.000	0.000	0.000
86	A	119	ASN	0	-0.056	-0.020	9.056	-2.715	-2.715	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.032	-0.033	11.140	-0.846	-0.846	0.000	0.000	0.000	0.000
88	A	121	VAL	0	-0.014	-0.016	13.480	0.098	0.098	0.000	0.000	0.000	0.000
89	A	122	THR	0	-0.090	-0.066	8.092	-1.098	-1.098	0.000	0.000	0.000	0.000
90	A	123	ARG	1	0.899	0.962	8.242	19.660	19.660	0.000	0.000	0.000	0.000
91	A	124	SER	0	0.012	-0.003	9.042	-1.936	-1.936	0.000	0.000	0.000	0.000
92	A	125	ALA	0	-0.008	-0.011	11.610	1.038	1.038	0.000	0.000	0.000	0.000
93	A	126	PRO	0	-0.035	-0.013	13.587	0.533	0.533	0.000	0.000	0.000	0.000
94	A	127	ILE	0	0.061	0.038	17.089	0.111	0.111	0.000	0.000	0.000	0.000
95	A	128	ASN	0	-0.015	-0.033	19.714	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	129	SER	0	-0.043	-0.021	23.172	0.126	0.126	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.808	-0.905	26.269	-9.099	-9.099	0.000	0.000	0.000	0.000
98	A	131	SER	0	-0.097	-0.034	28.795	0.097	0.097	0.000	0.000	0.000	0.000
99	A	132	GLN	0	0.081	0.041	30.490	0.443	0.443	0.000	0.000	0.000	0.000
100	A	133	GLY	0	-0.014	-0.013	32.729	0.211	0.211	0.000	0.000	0.000	0.000
101	A	134	ARG	1	0.841	0.918	33.767	8.070	8.070	0.000	0.000	0.000	0.000
102	A	135	CYS	0	-0.009	0.002	34.650	0.070	0.070	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.007	-0.004	30.993	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	137	THR	0	-0.019	-0.018	29.630	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	138	ARG	1	0.840	0.882	22.517	12.247	12.247	0.000	0.000	0.000	0.000
106	A	139	PHE	0	0.084	0.016	26.464	0.043	0.043	0.000	0.000	0.000	0.000
107	A	140	LEU	0	-0.037	-0.003	20.172	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	141	THR	0	0.003	-0.007	21.454	0.480	0.480	0.000	0.000	0.000	0.000
109	A	142	THR	0	-0.014	-0.029	16.631	-0.274	-0.274	0.000	0.000	0.000	0.000
110	A	143	TYR	0	0.041	0.026	13.126	0.181	0.181	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.771	-0.837	16.691	-14.556	-14.556	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.891	0.957	18.444	12.065	12.065	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.777	0.875	17.007	14.701	14.701	0.000	0.000	0.000	0.000
114	A	147	PHE	0	-0.007	-0.008	17.776	0.552	0.552	0.000	0.000	0.000	0.000
115	A	148	VAL	0	0.030	0.024	21.337	-0.321	-0.321	0.000	0.000	0.000	0.000
116	A	149	ILE	0	-0.038	-0.031	18.719	0.025	0.025	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.943	1.004	22.750	9.457	9.457	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.040	-0.023	25.072	-0.291	-0.291	0.000	0.000	0.000	0.000
119	A	152	VAL	0	-0.034	-0.008	27.041	0.296	0.296	0.000	0.000	0.000	0.000
120	A	153	SER	0	0.001	-0.035	29.807	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	154	SER	0	0.001	-0.025	32.021	-0.159	-0.159	0.000	0.000	0.000	0.000
122	A	155	GLU	-1	-0.875	-0.933	32.965	-7.994	-7.994	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.697	-0.819	32.104	-8.789	-8.789	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.045	-0.039	28.415	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	158	ALA	0	0.001	0.008	31.306	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	159	GLU	-1	-0.830	-0.901	34.541	-7.870	-7.870	0.000	0.000	0.000	0.000
127	A	160	MET	0	0.010	-0.010	29.076	0.122	0.122	0.000	0.000	0.000	0.000
128	A	161	HIS	1	0.748	0.864	29.184	9.381	9.381	0.000	0.000	0.000	0.000
129	A	162	ASN	0	-0.069	-0.020	33.690	0.247	0.247	0.000	0.000	0.000	0.000
130	A	163	ILE	0	0.031	0.013	34.291	0.130	0.130	0.000	0.000	0.000	0.000
131	A	164	LEU	0	-0.021	0.007	29.454	0.092	0.092	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.900	0.956	33.362	7.913	7.913	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.978	0.984	35.515	6.981	6.981	0.000	0.000	0.000	0.000
134	A	167	TYR	0	-0.001	-0.035	30.356	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	168	HIS	0	0.016	-0.001	30.570	0.159	0.159	0.000	0.000	0.000	0.000
136	A	169	GLN	0	-0.035	-0.023	33.508	-0.162	-0.162	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.048	0.021	36.619	0.061	0.061	0.000	0.000	0.000	0.000
138	A	171	ILE	0	0.000	0.000	30.856	0.053	0.053	0.000	0.000	0.000	0.000
139	A	172	VAL	0	-0.036	-0.020	33.738	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.922	-0.938	35.271	-7.095	-7.095	0.000	0.000	0.000	0.000
141	A	174	CYS	0	-0.043	-0.012	36.011	0.231	0.231	0.000	0.000	0.000	0.000
142	A	175	HIS	0	-0.044	-0.020	34.168	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.033	0.021	31.315	-0.126	-0.126	0.000	0.000	0.000	0.000
144	A	177	ASN	0	-0.033	-0.015	32.009	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	178	THR	0	0.003	0.001	33.937	0.160	0.160	0.000	0.000	0.000	0.000
146	A	179	LEU	0	-0.023	-0.006	34.085	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	180	LEU	0	0.018	0.013	34.601	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	181	PRO	0	0.014	0.009	30.512	-0.208	-0.208	0.000	0.000	0.000	0.000
149	A	182	GLN	0	0.042	0.038	27.955	-0.191	-0.191	0.000	0.000	0.000	0.000
150	A	183	PHE	0	-0.008	-0.020	26.600	-0.377	-0.377	0.000	0.000	0.000	0.000
151	A	184	LEU	0	0.037	0.022	21.573	0.041	0.041	0.000	0.000	0.000	0.000
152	A	185	GLY	0	0.009	0.008	21.544	-0.373	-0.373	0.000	0.000	0.000	0.000
153	A	186	MET	0	-0.023	0.028	22.633	0.212	0.212	0.000	0.000	0.000	0.000
154	A	187	TYR	0	-0.042	-0.021	18.741	-0.133	-0.133	0.000	0.000	0.000	0.000
155	A	188	ARG	1	0.814	0.917	22.638	11.375	11.375	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.019	0.014	17.975	-0.244	-0.244	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.066	-0.044	21.210	0.671	0.671	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.050	0.010	19.162	-0.733	-0.733	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.847	-0.914	21.951	-12.753	-12.753	0.000	0.000	0.000	0.000
160	A	193	GLY	0	-0.092	-0.047	24.623	0.443	0.443	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.029	0.025	25.775	0.432	0.432	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.873	-0.955	25.148	-11.035	-11.035	0.000	0.000	0.000	0.000
163	A	196	THR	0	0.000	0.006	23.485	0.225	0.225	0.000	0.000	0.000	0.000
164	A	197	TYR	0	-0.003	-0.017	24.517	-0.323	-0.323	0.000	0.000	0.000	0.000
165	A	198	MET	0	0.000	-0.008	21.107	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	199	VAL	0	-0.012	-0.004	24.448	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	200	VAL	0	0.005	0.013	19.476	0.131	0.131	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.012	-0.013	22.773	0.401	0.401	0.000	0.000	0.000	0.000
169	A	202	ARG	1	0.889	0.955	23.907	10.176	10.176	0.000	0.000	0.000	0.000
170	A	203	ASN	0	-0.062	-0.023	24.848	0.318	0.318	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.023	0.007	26.794	0.070	0.070	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.012	0.005	29.147	0.148	0.148	0.000	0.000	0.000	0.000
173	A	206	SER	0	0.002	0.014	27.508	-0.214	-0.214	0.000	0.000	0.000	0.000
174	A	207	HIS	0	0.039	-0.002	21.525	0.276	0.276	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.841	0.905	23.958	9.683	9.683	0.000	0.000	0.000	0.000
176	A	209	LEU	0	0.023	0.022	25.903	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	210	THR	0	0.022	0.011	29.135	-0.187	-0.187	0.000	0.000	0.000	0.000
178	A	211	VAL	0	-0.036	-0.012	30.857	0.261	0.261	0.000	0.000	0.000	0.000
179	A	212	HIS	0	-0.008	-0.005	33.377	0.098	0.098	0.000	0.000	0.000	0.000
180	A	213	ARG	1	0.814	0.884	36.393	7.063	7.063	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.809	0.896	33.891	8.636	8.636	0.000	0.000	0.000	0.000
182	A	215	TYR	0	-0.044	-0.048	37.840	0.184	0.184	0.000	0.000	0.000	0.000
183	A	216	ASP	-1	-0.846	-0.905	38.386	-7.846	-7.846	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.011	0.010	40.000	0.132	0.132	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.878	0.911	42.201	6.968	6.968	0.000	0.000	0.000	0.000
186	A	219	GLY	0	-0.029	-0.015	44.019	0.035	0.035	0.000	0.000	0.000	0.000
187	A	220	SER	0	-0.137	-0.082	47.259	0.172	0.172	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.015	-0.016	49.178	0.024	0.024	0.000	0.000	0.000	0.000
189	A	222	VAL	0	-0.003	-0.011	52.268	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	223	ALA	0	0.085	0.038	50.512	0.080	0.080	0.000	0.000	0.000	0.000
191	A	224	ARG	1	0.808	0.932	42.663	6.968	6.968	0.000	0.000	0.000	0.000
192	A	225	GLU	-1	-0.811	-0.908	47.026	-6.604	-6.604	0.000	0.000	0.000	0.000
193	A	226	ALA	0	-0.005	-0.016	47.102	0.038	0.038	0.000	0.000	0.000	0.000
194	A	227	SER	0	-0.015	-0.005	41.931	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.825	-0.907	44.432	-6.651	-6.651	0.000	0.000	0.000	0.000
196	A	229	LYS	1	0.929	0.958	40.633	7.462	7.462	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.753	-0.857	37.717	-8.252	-8.252	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.786	0.880	40.021	6.494	6.494	0.000	0.000	0.000	0.000
199	A	232	ALA	0	-0.039	-0.016	39.207	0.045	0.045	0.000	0.000	0.000	0.000
200	A	233	LYS	1	0.959	0.976	37.324	8.126	8.126	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.908	-0.934	33.101	-8.921	-8.921	0.000	0.000	0.000	0.000
202	A	235	LEU	0	0.022	0.027	33.065	0.182	0.182	0.000	0.000	0.000	0.000
203	A	236	PRO	0	-0.003	0.004	35.661	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.037	-0.024	36.738	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	238	PHE	0	-0.020	-0.007	38.704	0.176	0.176	0.000	0.000	0.000	0.000
206	A	239	LYN	0	-0.010	0.004	41.599	-0.087	-0.087	0.000	0.000	0.000	0.000
207	A	240	ASP	-1	-0.725	-0.850	44.236	-6.621	-6.621	0.000	0.000	0.000	0.000
208	A	241	ASN	0	0.069	0.009	46.902	0.079	0.079	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.807	-0.885	45.602	-6.569	-6.569	0.000	0.000	0.000	0.000
210	A	243	PHE	0	0.053	0.007	44.234	0.054	0.054	0.000	0.000	0.000	0.000
211	A	244	LEU	0	-0.046	-0.022	47.091	0.073	0.073	0.000	0.000	0.000	0.000
212	A	245	ASN	0	-0.083	-0.048	50.300	0.138	0.138	0.000	0.000	0.000	0.000
213	A	246	GLU	-1	-0.782	-0.838	46.260	-6.635	-6.635	0.000	0.000	0.000	0.000
214	A	247	GLY	0	0.000	-0.004	50.326	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	248	GLN	0	-0.073	-0.037	44.002	0.077	0.077	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.914	0.976	47.154	6.323	6.323	0.000	0.000	0.000	0.000
217	A	250	LEU	0	0.035	0.004	42.051	-0.165	-0.165	0.000	0.000	0.000	0.000
218	A	251	HIS	0	-0.016	0.001	45.719	0.065	0.065	0.000	0.000	0.000	0.000
219	A	252	VAL	0	0.051	0.041	42.155	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	253	GLY	0	0.049	0.035	44.168	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	254	GLU	-1	-0.969	-0.995	46.901	-5.650	-5.650	0.000	0.000	0.000	0.000
222	A	255	GLU	-1	-0.813	-0.893	44.845	-6.379	-6.379	0.000	0.000	0.000	0.000
223	A	256	SER	0	0.005	-0.003	41.235	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	257	LYS	1	0.888	0.935	43.406	5.968	5.968	0.000	0.000	0.000	0.000
225	A	258	LYS	1	0.829	0.925	45.716	6.314	6.314	0.000	0.000	0.000	0.000
226	A	259	ASN	0	0.031	-0.008	41.859	0.080	0.080	0.000	0.000	0.000	0.000
227	A	260	PHE	0	-0.017	-0.001	39.361	-0.108	-0.108	0.000	0.000	0.000	0.000
228	A	261	LEU	0	0.050	0.020	42.253	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	262	GLU	-1	-0.917	-0.955	44.712	-6.266	-6.266	0.000	0.000	0.000	0.000
230	A	263	LYS	1	0.837	0.928	35.938	7.796	7.796	0.000	0.000	0.000	0.000
231	A	264	LEU	0	-0.009	-0.005	41.197	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	265	LYS	1	0.791	0.877	42.568	6.133	6.133	0.000	0.000	0.000	0.000
233	A	266	ARG	1	0.928	0.946	40.129	7.111	7.111	0.000	0.000	0.000	0.000
234	A	267	ASP	-1	-0.773	-0.897	38.277	-7.672	-7.672	0.000	0.000	0.000	0.000
235	A	268	VAL	0	-0.033	0.002	40.982	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	269	GLU	-1	-0.802	-0.871	43.273	-6.139	-6.139	0.000	0.000	0.000	0.000
237	A	270	PHE	0	0.006	0.003	37.538	0.001	0.001	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.053	-0.048	37.928	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	272	ALA	0	0.010	0.007	41.773	0.011	0.011	0.000	0.000	0.000	0.000
240	A	273	GLN	0	-0.037	-0.013	44.143	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.126	-0.045	39.090	0.024	0.024	0.000	0.000	0.000	0.000
242	A	275	LYS	1	0.976	0.979	43.140	6.842	6.842	0.000	0.000	0.000	0.000
243	A	276	ILE	0	-0.049	-0.021	37.929	0.051	0.051	0.000	0.000	0.000	0.000
244	A	277	MET	0	-0.012	-0.011	41.921	0.199	0.199	0.000	0.000	0.000	0.000
245	A	278	ASP	-1	-0.896	-0.945	41.565	-6.928	-6.928	0.000	0.000	0.000	0.000
246	A	279	TYR	0	-0.023	0.026	38.837	-0.101	-0.101	0.000	0.000	0.000	0.000
247	A	280	SER	0	0.006	-0.031	38.852	0.162	0.162	0.000	0.000	0.000	0.000
248	A	281	LEU	0	-0.011	-0.018	38.570	-0.177	-0.177	0.000	0.000	0.000	0.000
249	A	282	LEU	0	-0.027	-0.009	32.834	0.044	0.044	0.000	0.000	0.000	0.000
250	A	283	VAL	0	0.001	-0.016	36.874	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	GLY	0	-0.022	-0.010	35.102	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.014	-0.013	36.182	0.043	0.043	0.000	0.000	0.000	0.000
253	A	286	HIS	0	-0.028	-0.029	33.265	-0.128	-0.128	0.000	0.000	0.000	0.000
254	A	287	ASP	-1	-0.829	-0.901	36.445	-7.155	-7.155	0.000	0.000	0.000	0.000
255	A	288	VAL	0	0.053	0.009	36.467	-0.154	-0.154	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.835	-0.917	37.633	-7.218	-7.218	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.795	0.893	36.502	7.993	7.993	0.000	0.000	0.000	0.000
258	A	291	ALA	0	-0.036	-0.029	33.842	-0.141	-0.141	0.000	0.000	0.000	0.000
259	A	292	GLU	-1	-0.907	-0.940	34.693	-7.812	-7.812	0.000	0.000	0.000	0.000
260	A	293	GLN	0	-0.026	-0.013	36.024	-0.098	-0.098	0.000	0.000	0.000	0.000
261	A	294	GLU	-1	-0.827	-0.892	33.437	-8.634	-8.634	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.979	-0.989	30.110	-9.758	-9.758	0.000	0.000	0.000	0.000
263	A	296	MET	0	0.020	0.003	32.454	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	297	GLU	-1	-0.825	-0.896	34.623	-8.570	-8.570	0.000	0.000	0.000	0.000
265	A	298	VAL	0	-0.064	-0.036	28.268	-0.169	-0.169	0.000	0.000	0.000	0.000
266	A	299	GLU	-1	-0.971	-0.989	30.684	-9.431	-9.431	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-1.003	-0.988	32.112	-7.930	-7.930	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.770	0.855	31.789	8.962	8.962	0.000	0.000	0.000	0.000
269	A	302	ALA	0	-0.037	-0.015	29.604	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	303	GLU	-1	-1.029	-1.007	31.347	-8.327	-8.327	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.994	-0.994	34.900	-7.638	-7.638	0.000	0.000	0.000	0.000
272	A	305	GLU	-1	-0.948	-0.971	32.800	-9.093	-9.093	0.000	0.000	0.000	0.000
273	A	306	GLU	-1	-1.060	-1.014	28.558	-10.683	-10.683	0.000	0.000	0.000	0.000
274	A	342	PHE	0	-0.091	-0.051	30.395	-0.134	-0.134	0.000	0.000	0.000	0.000
275	A	343	ASP	-1	-0.703	-0.855	31.816	-7.985	-7.985	0.000	0.000	0.000	0.000
276	A	344	PRO	0	0.080	0.057	32.553	-0.203	-0.203	0.000	0.000	0.000	0.000
277	A	345	SER	0	0.009	0.024	30.394	-0.265	-0.265	0.000	0.000	0.000	0.000
278	A	346	VAL	0	-0.028	-0.017	26.567	0.000	0.000	0.000	0.000	0.000	0.000
279	A	347	ASP	-1	-0.876	-0.928	29.654	-8.525	-8.525	0.000	0.000	0.000	0.000
280	A	348	VAL	0	-0.004	-0.015	26.490	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	349	TYR	0	-0.010	-0.009	21.418	-0.089	-0.089	0.000	0.000	0.000	0.000
282	A	350	ALA	0	-0.015	-0.009	26.189	-0.104	-0.104	0.000	0.000	0.000	0.000
283	A	351	MET	0	-0.022	0.020	28.472	0.286	0.286	0.000	0.000	0.000	0.000
284	A	352	LYS	1	0.855	0.917	30.336	9.020	9.020	0.000	0.000	0.000	0.000
285	A	353	SER	0	-0.028	-0.010	32.752	0.112	0.112	0.000	0.000	0.000	0.000
286	A	354	HIS	0	-0.011	-0.010	34.527	0.150	0.150	0.000	0.000	0.000	0.000
287	A	355	GLU	-1	-0.884	-0.936	37.598	-7.734	-7.734	0.000	0.000	0.000	0.000
288	A	356	SER	0	-0.012	-0.027	39.608	0.098	0.098	0.000	0.000	0.000	0.000
289	A	357	SER	0	-0.040	-0.025	42.849	0.047	0.047	0.000	0.000	0.000	0.000
290	A	358	PRO	0	-0.057	-0.015	45.596	0.063	0.063	0.000	0.000	0.000	0.000
291	A	359	LYS	1	0.903	0.923	38.021	7.522	7.522	0.000	0.000	0.000	0.000
292	A	360	LYS	1	0.818	0.888	42.370	7.012	7.012	0.000	0.000	0.000	0.000
293	A	361	GLU	-1	-0.827	-0.878	39.465	-7.062	-7.062	0.000	0.000	0.000	0.000
294	A	362	VAL	0	0.004	0.008	34.354	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	363	TYR	0	-0.051	-0.057	37.199	-0.041	-0.041	0.000	0.000	0.000	0.000
296	A	364	PHE	0	-0.016	-0.016	31.504	-0.170	-0.170	0.000	0.000	0.000	0.000
297	A	365	MET	0	0.004	0.007	35.184	0.106	0.106	0.000	0.000	0.000	0.000
298	A	366	ALA	0	-0.018	-0.018	33.711	-0.056	-0.056	0.000	0.000	0.000	0.000
299	A	367	ILE	0	-0.017	-0.004	35.670	0.030	0.030	0.000	0.000	0.000	0.000
300	A	368	ILE	0	-0.038	-0.029	31.391	-0.289	-0.289	0.000	0.000	0.000	0.000
301	A	369	ASP	-1	-0.827	-0.908	34.034	-8.761	-8.761	0.000	0.000	0.000	0.000
302	A	370	ILE	0	-0.092	-0.058	33.274	0.120	0.120	0.000	0.000	0.000	0.000
303	A	371	LEU	0	-0.079	-0.031	31.562	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	372	THR	0	0.013	0.012	35.534	0.145	0.145	0.000	0.000	0.000	0.000
305	A	391	ALA	0	0.058	0.021	56.263	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	392	GLY	0	-0.051	-0.021	57.759	0.005	0.005	0.000	0.000	0.000	0.000
307	A	393	ALA	0	-0.015	-0.029	59.236	0.079	0.079	0.000	0.000	0.000	0.000
308	A	394	GLU	-1	-0.928	-0.944	52.905	-5.853	-5.853	0.000	0.000	0.000	0.000
309	A	395	ILE	0	-0.025	-0.020	55.385	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	396	SER	0	-0.015	-0.024	56.349	0.130	0.130	0.000	0.000	0.000	0.000
311	A	397	THR	0	0.002	0.019	52.756	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	398	VAL	0	-0.035	-0.016	50.478	0.068	0.068	0.000	0.000	0.000	0.000
313	A	399	ASN	0	0.010	0.011	50.618	-0.145	-0.145	0.000	0.000	0.000	0.000
314	A	400	PRO	0	0.086	0.013	46.504	0.025	0.025	0.000	0.000	0.000	0.000
315	A	401	GLU	-1	-0.867	-0.952	48.182	-6.095	-6.095	0.000	0.000	0.000	0.000
316	A	402	GLN	0	-0.078	-0.022	50.425	0.044	0.044	0.000	0.000	0.000	0.000
317	A	403	TYR	0	-0.016	-0.029	43.487	0.115	0.115	0.000	0.000	0.000	0.000
318	A	404	SER	0	0.022	0.012	46.739	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	405	LYS	1	1.006	0.983	47.785	5.434	5.434	0.000	0.000	0.000	0.000
320	A	406	ARG	1	0.944	1.012	48.670	6.076	6.076	0.000	0.000	0.000	0.000
321	A	407	PHE	0	0.014	0.017	40.681	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	408	ASN	0	-0.041	-0.040	45.913	0.035	0.035	0.000	0.000	0.000	0.000
323	A	409	GLU	-1	-0.916	-0.949	47.387	-5.594	-5.594	0.000	0.000	0.000	0.000
324	A	410	PHE	0	-0.006	-0.002	46.767	0.048	0.048	0.000	0.000	0.000	0.000
325	A	411	MET	0	0.005	-0.014	43.226	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	412	SER	0	-0.042	-0.015	46.342	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	413	ASN	0	-0.071	-0.057	48.748	0.120	0.120	0.000	0.000	0.000	0.000
328	A	414	ILE	0	-0.032	0.024	43.915	0.014	0.014	0.000	0.000	0.000	0.000
329	A	415	LEU	0	0.013	0.019	43.511	0.014	0.014	0.000	0.000	0.000	0.000
330	A	416	THR	0	0.001	0.007	46.786	0.081	0.081	0.000	0.000	0.000	0.000

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