FMO DATABASE

FMODB ID: 987L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5361912.660125
FMO2-HF: Nuclear repulsion	5225914.950401
FMO2-HF: Total energy	-135997.709724
FMO2-MP2: Total energy	-136391.049668

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.
-59.558	-55.993	1.13	-1.611	-3.084	-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 : 0.971 / q_NPA : 0.987

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	0.010	0.009	2.560	-3.583	-0.067	1.131	-1.609	-3.038	-0.005
4	A	37	ARG	1	0.818	0.907	5.185	33.875	33.924	-0.001	-0.002	-0.046	0.000
5	A	38	ALA	0	0.053	0.021	8.939	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	39	SER	0	0.018	0.035	12.431	-0.414	-0.414	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.818	-0.914	15.490	-13.365	-13.365	0.000	0.000	0.000	0.000
8	A	41	PRO	0	0.065	0.015	15.618	-0.747	-0.747	0.000	0.000	0.000	0.000
9	A	42	ILE	0	0.008	-0.003	16.174	-0.694	-0.694	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.040	0.016	15.506	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	44	SER	0	0.039	0.010	11.828	-1.037	-1.037	0.000	0.000	0.000	0.000
12	A	45	VAL	0	-0.001	-0.002	12.545	-1.111	-1.111	0.000	0.000	0.000	0.000
13	A	46	LEU	0	0.009	0.005	15.071	0.012	0.012	0.000	0.000	0.000	0.000
14	A	47	MET	0	-0.020	0.017	9.938	0.020	0.020	0.000	0.000	0.000	0.000
15	A	48	TRP	0	-0.027	-0.026	9.823	-0.449	-0.449	0.000	0.000	0.000	0.000
16	A	49	GLY	0	0.049	-0.004	11.411	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	50	VAL	0	0.015	0.007	13.530	0.467	0.467	0.000	0.000	0.000	0.000
18	A	51	ASN	0	0.014	0.013	7.375	-0.590	-0.590	0.000	0.000	0.000	0.000
19	A	52	HIS	0	-0.066	-0.023	10.819	-0.657	-0.657	0.000	0.000	0.000	0.000
20	A	53	THR	0	-0.031	-0.033	12.547	0.629	0.629	0.000	0.000	0.000	0.000
21	A	54	ILE	0	0.009	0.020	12.341	0.797	0.797	0.000	0.000	0.000	0.000
22	A	55	ASN	0	0.012	0.003	8.577	1.022	1.022	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.971	-0.980	12.784	-15.983	-15.983	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.013	-0.046	15.850	0.888	0.888	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.099	-0.037	14.636	0.622	0.622	0.000	0.000	0.000	0.000
26	A	59	ASN	0	0.022	0.010	15.057	0.312	0.312	0.000	0.000	0.000	0.000
27	A	60	VAL	0	-0.056	0.010	18.589	0.666	0.666	0.000	0.000	0.000	0.000
28	A	61	PRO	0	0.061	0.027	21.718	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	62	VAL	0	0.036	0.017	23.117	0.049	0.049	0.000	0.000	0.000	0.000
30	A	63	PRO	0	-0.058	-0.007	25.346	0.229	0.229	0.000	0.000	0.000	0.000
31	A	64	VAL	0	0.041	0.011	28.938	0.009	0.009	0.000	0.000	0.000	0.000
32	A	65	MET	0	-0.018	-0.018	32.046	0.187	0.187	0.000	0.000	0.000	0.000
33	A	66	LEU	0	-0.020	0.006	28.246	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	67	MET	0	0.030	0.021	32.082	0.400	0.400	0.000	0.000	0.000	0.000
35	A	68	PRO	0	0.025	-0.014	33.507	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.872	-0.941	32.810	-8.440	-8.440	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.852	-0.924	29.076	-9.878	-9.878	0.000	0.000	0.000	0.000
38	A	71	PHE	0	-0.045	-0.030	29.597	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	72	LYS	1	0.893	0.929	32.014	8.000	8.000	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.005	0.028	27.981	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	74	TYR	0	-0.028	-0.046	25.616	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	75	SER	0	0.057	0.057	20.636	0.062	0.062	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.896	0.934	22.511	10.848	10.848	0.000	0.000	0.000	0.000
44	A	77	ILE	0	0.044	0.042	16.973	0.075	0.075	0.000	0.000	0.000	0.000
45	A	78	LYS	1	0.801	0.897	20.040	13.177	13.177	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.045	0.037	14.629	0.024	0.024	0.000	0.000	0.000	0.000
47	A	80	ASP	-1	-0.787	-0.906	17.906	-13.431	-13.431	0.000	0.000	0.000	0.000
48	A	81	ASN	0	0.005	0.013	12.834	0.705	0.705	0.000	0.000	0.000	0.000
49	A	82	HIS	0	0.031	0.003	15.947	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	83	LEU	0	-0.062	-0.041	16.037	-0.610	-0.610	0.000	0.000	0.000	0.000
51	A	84	PHE	0	0.065	0.032	8.881	-1.081	-1.081	0.000	0.000	0.000	0.000
52	A	85	ASN	0	-0.066	-0.036	7.672	-0.403	-0.403	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.993	0.977	9.791	20.637	20.637	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.928	-0.946	8.376	-23.587	-23.587	0.000	0.000	0.000	0.000
55	A	88	ASN	0	0.024	0.004	7.096	1.268	1.268	0.000	0.000	0.000	0.000
56	A	89	LEU	0	-0.042	0.001	9.803	1.293	1.293	0.000	0.000	0.000	0.000
57	A	90	PRO	0	0.044	0.029	12.253	0.271	0.271	0.000	0.000	0.000	0.000
58	A	91	SER	0	0.006	-0.005	15.323	-0.296	-0.296	0.000	0.000	0.000	0.000
59	A	92	ARG	1	0.871	0.927	16.728	13.226	13.226	0.000	0.000	0.000	0.000
60	A	93	PHE	0	0.000	0.017	13.559	0.305	0.305	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.897	0.947	19.412	12.399	12.399	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.038	0.052	17.652	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	96	LYS	1	0.850	0.936	19.736	10.901	10.901	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.795	-0.909	19.972	-13.615	-13.615	0.000	0.000	0.000	0.000
65	A	98	TYR	0	-0.027	-0.041	22.209	0.522	0.522	0.000	0.000	0.000	0.000
66	A	99	CYS	0	0.002	0.018	25.246	0.015	0.015	0.000	0.000	0.000	0.000
67	A	100	PRO	0	0.020	0.012	21.590	0.145	0.145	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.029	0.012	23.166	-0.313	-0.313	0.000	0.000	0.000	0.000
69	A	102	VAL	0	0.041	0.018	25.168	0.068	0.068	0.000	0.000	0.000	0.000
70	A	103	PHE	0	-0.010	-0.014	23.575	0.199	0.199	0.000	0.000	0.000	0.000
71	A	104	ARG	1	0.879	0.930	20.415	12.356	12.356	0.000	0.000	0.000	0.000
72	A	105	ASN	0	-0.014	0.011	22.722	0.263	0.263	0.000	0.000	0.000	0.000
73	A	106	LEU	0	-0.006	-0.014	26.015	0.200	0.200	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.837	0.916	18.703	13.421	13.421	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.915	-0.943	23.735	-10.392	-10.392	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.888	0.965	24.731	9.272	9.272	0.000	0.000	0.000	0.000
77	A	110	PHE	0	-0.063	-0.021	25.730	0.414	0.414	0.000	0.000	0.000	0.000
78	A	111	GLY	0	0.021	0.015	25.368	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	112	ILE	0	-0.069	-0.038	19.552	-0.267	-0.267	0.000	0.000	0.000	0.000
80	A	113	ASP	-1	-0.821	-0.900	17.041	-14.282	-14.282	0.000	0.000	0.000	0.000
81	A	114	ASP	-1	-0.762	-0.891	16.112	-14.442	-14.442	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.036	-0.022	11.073	-1.882	-1.882	0.000	0.000	0.000	0.000
83	A	116	ASP	-1	-0.878	-0.938	12.779	-16.294	-16.294	0.000	0.000	0.000	0.000
84	A	117	TYR	0	-0.038	-0.026	14.935	-0.345	-0.345	0.000	0.000	0.000	0.000
85	A	118	GLN	0	0.035	0.006	9.963	-0.928	-0.928	0.000	0.000	0.000	0.000
86	A	119	ASN	0	-0.026	-0.009	9.140	-2.669	-2.669	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.015	-0.008	11.086	-0.777	-0.777	0.000	0.000	0.000	0.000
88	A	121	VAL	0	-0.027	-0.020	13.439	0.137	0.137	0.000	0.000	0.000	0.000
89	A	122	THR	0	-0.080	-0.054	8.123	-1.222	-1.222	0.000	0.000	0.000	0.000
90	A	123	ARG	1	0.876	0.954	8.209	19.807	19.807	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.016	-0.013	8.878	-1.867	-1.867	0.000	0.000	0.000	0.000
92	A	125	ALA	0	0.031	-0.007	11.473	0.994	0.994	0.000	0.000	0.000	0.000
93	A	126	PRO	0	-0.040	-0.010	13.427	0.610	0.610	0.000	0.000	0.000	0.000
94	A	127	ILE	0	0.075	0.044	17.056	0.145	0.145	0.000	0.000	0.000	0.000
95	A	128	ASN	0	-0.005	-0.037	19.673	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	129	SER	0	-0.057	-0.023	23.064	0.143	0.143	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.831	-0.912	26.196	-9.265	-9.265	0.000	0.000	0.000	0.000
98	A	131	SER	0	-0.106	-0.038	28.419	0.112	0.112	0.000	0.000	0.000	0.000
99	A	132	GLN	0	0.096	0.054	30.251	0.488	0.488	0.000	0.000	0.000	0.000
100	A	133	GLY	0	-0.003	0.002	32.655	0.217	0.217	0.000	0.000	0.000	0.000
101	A	134	ARG	1	0.859	0.927	33.594	8.225	8.225	0.000	0.000	0.000	0.000
102	A	135	CYS	0	-0.014	0.000	34.184	0.065	0.065	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.030	0.011	31.006	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	137	THR	0	-0.002	-0.010	29.156	-0.243	-0.243	0.000	0.000	0.000	0.000
105	A	138	ARG	1	0.893	0.939	22.531	12.360	12.360	0.000	0.000	0.000	0.000
106	A	139	PHE	0	0.061	0.000	26.416	0.046	0.046	0.000	0.000	0.000	0.000
107	A	140	LEU	0	-0.037	0.008	19.549	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	141	THR	0	-0.007	-0.016	21.461	0.582	0.582	0.000	0.000	0.000	0.000
109	A	142	THR	0	-0.018	-0.018	16.572	-0.252	-0.252	0.000	0.000	0.000	0.000
110	A	143	TYR	0	0.062	0.036	12.823	0.346	0.346	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.822	-0.898	16.372	-15.116	-15.116	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.907	0.964	18.492	12.098	12.098	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.954	0.999	19.271	14.117	14.117	0.000	0.000	0.000	0.000
114	A	147	PHE	0	0.013	0.002	17.658	0.568	0.568	0.000	0.000	0.000	0.000
115	A	148	VAL	0	0.035	0.027	21.280	-0.307	-0.307	0.000	0.000	0.000	0.000
116	A	149	ILE	0	-0.043	-0.029	18.098	0.042	0.042	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.996	1.017	22.705	9.801	9.801	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.052	-0.029	25.635	-0.359	-0.359	0.000	0.000	0.000	0.000
119	A	152	VAL	0	-0.035	0.000	27.007	0.292	0.292	0.000	0.000	0.000	0.000
120	A	153	SER	0	0.007	-0.015	29.778	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	154	SER	0	-0.008	-0.031	32.000	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	155	GLU	-1	-0.886	-0.932	32.978	-7.997	-7.997	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.677	-0.835	32.185	-8.841	-8.841	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.046	-0.052	28.492	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	158	ALA	0	-0.013	-0.003	31.289	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	159	GLU	-1	-0.835	-0.917	34.527	-7.989	-7.989	0.000	0.000	0.000	0.000
127	A	160	MET	0	-0.002	-0.017	29.437	0.089	0.089	0.000	0.000	0.000	0.000
128	A	161	HIS	1	0.784	0.889	29.482	9.484	9.484	0.000	0.000	0.000	0.000
129	A	162	ASN	0	-0.048	-0.007	33.677	0.252	0.252	0.000	0.000	0.000	0.000
130	A	163	ILE	0	0.026	0.013	34.028	0.130	0.130	0.000	0.000	0.000	0.000
131	A	164	LEU	0	-0.026	0.001	29.213	0.102	0.102	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.909	0.970	33.344	8.082	8.082	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.983	0.980	35.501	7.081	7.081	0.000	0.000	0.000	0.000
134	A	167	TYR	0	0.003	-0.035	30.205	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	168	HIS	0	-0.003	-0.023	30.247	0.184	0.184	0.000	0.000	0.000	0.000
136	A	169	GLN	0	0.016	-0.001	33.486	-0.187	-0.187	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.045	0.018	36.549	0.057	0.057	0.000	0.000	0.000	0.000
138	A	171	ILE	0	-0.006	-0.003	30.846	0.053	0.053	0.000	0.000	0.000	0.000
139	A	172	VAL	0	-0.063	-0.045	33.746	-0.116	-0.116	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.947	-0.958	35.246	-7.113	-7.113	0.000	0.000	0.000	0.000
141	A	174	CYS	0	-0.058	-0.030	35.913	0.203	0.203	0.000	0.000	0.000	0.000
142	A	175	HIS	0	-0.048	-0.020	34.154	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.033	0.022	31.279	-0.124	-0.124	0.000	0.000	0.000	0.000
144	A	177	ASN	0	-0.082	-0.036	31.966	-0.156	-0.156	0.000	0.000	0.000	0.000
145	A	178	THR	0	0.008	0.008	33.892	0.165	0.165	0.000	0.000	0.000	0.000
146	A	179	LEU	0	-0.043	-0.014	34.038	-0.273	-0.273	0.000	0.000	0.000	0.000
147	A	180	LEU	0	0.022	0.017	34.413	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	181	PRO	0	0.018	0.018	30.549	-0.222	-0.222	0.000	0.000	0.000	0.000
149	A	182	GLN	0	0.087	0.082	27.864	-0.185	-0.185	0.000	0.000	0.000	0.000
150	A	183	PHE	0	-0.030	-0.033	26.501	-0.406	-0.406	0.000	0.000	0.000	0.000
151	A	184	LEU	0	0.034	0.014	21.477	0.035	0.035	0.000	0.000	0.000	0.000
152	A	185	GLY	0	0.020	0.015	21.518	-0.374	-0.374	0.000	0.000	0.000	0.000
153	A	186	MET	0	-0.030	0.035	22.608	0.210	0.210	0.000	0.000	0.000	0.000
154	A	187	TYR	0	-0.002	-0.020	18.483	-0.166	-0.166	0.000	0.000	0.000	0.000
155	A	188	ARG	1	0.878	0.943	22.624	11.598	11.598	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.038	0.001	17.831	-0.243	-0.243	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.064	-0.035	21.238	0.609	0.609	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.051	0.009	19.281	-0.773	-0.773	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.859	-0.918	21.840	-12.702	-12.702	0.000	0.000	0.000	0.000
160	A	193	GLY	0	-0.095	-0.050	24.530	0.444	0.444	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.030	0.025	25.545	0.438	0.438	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.918	-0.982	25.011	-11.334	-11.334	0.000	0.000	0.000	0.000
163	A	196	THR	0	-0.007	0.003	23.461	0.233	0.233	0.000	0.000	0.000	0.000
164	A	197	TYR	0	-0.009	-0.007	24.534	-0.390	-0.390	0.000	0.000	0.000	0.000
165	A	198	MET	0	0.007	-0.007	20.975	-0.204	-0.204	0.000	0.000	0.000	0.000
166	A	199	VAL	0	-0.004	0.003	24.423	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	200	VAL	0	-0.018	0.004	19.449	0.087	0.087	0.000	0.000	0.000	0.000
168	A	201	THR	0	-0.009	-0.011	22.734	0.434	0.434	0.000	0.000	0.000	0.000
169	A	202	ARG	1	0.909	0.961	23.872	10.327	10.327	0.000	0.000	0.000	0.000
170	A	203	ASN	0	-0.065	-0.023	24.797	0.277	0.277	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.012	-0.009	26.738	0.066	0.066	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.010	0.007	29.133	0.144	0.144	0.000	0.000	0.000	0.000
173	A	206	SER	0	0.007	0.013	27.483	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	207	HIS	0	0.017	-0.023	21.779	0.198	0.198	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.782	0.874	24.003	9.733	9.733	0.000	0.000	0.000	0.000
176	A	209	LEU	0	0.018	0.020	25.946	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	210	THR	0	0.029	0.009	28.752	-0.249	-0.249	0.000	0.000	0.000	0.000
178	A	211	VAL	0	-0.039	-0.010	30.870	0.256	0.256	0.000	0.000	0.000	0.000
179	A	212	HIS	0	-0.007	-0.006	33.423	0.131	0.131	0.000	0.000	0.000	0.000
180	A	213	ARG	1	0.855	0.931	36.282	7.161	7.161	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.930	0.974	32.736	8.950	8.950	0.000	0.000	0.000	0.000
182	A	215	TYR	0	-0.027	-0.022	37.775	0.194	0.194	0.000	0.000	0.000	0.000
183	A	216	ASP	-1	-0.880	-0.947	37.895	-8.035	-8.035	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.003	0.011	39.943	0.136	0.136	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.938	0.961	41.870	7.076	7.076	0.000	0.000	0.000	0.000
186	A	219	GLY	0	0.009	0.008	43.968	0.030	0.030	0.000	0.000	0.000	0.000
187	A	220	SER	0	-0.121	-0.066	47.207	0.147	0.147	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.003	-0.020	49.129	0.030	0.030	0.000	0.000	0.000	0.000
189	A	222	VAL	0	-0.012	-0.015	52.274	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	223	ALA	0	0.079	0.036	50.405	0.080	0.080	0.000	0.000	0.000	0.000
191	A	224	ARG	1	0.826	0.965	42.081	7.055	7.055	0.000	0.000	0.000	0.000
192	A	225	GLU	-1	-0.822	-0.929	46.973	-6.567	-6.567	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.027	0.000	47.037	0.037	0.037	0.000	0.000	0.000	0.000
194	A	227	SER	0	0.022	0.005	41.684	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.887	-0.952	44.181	-6.654	-6.654	0.000	0.000	0.000	0.000
196	A	229	LYS	1	0.911	0.946	39.936	7.569	7.569	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.812	-0.895	37.781	-8.270	-8.270	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.901	0.946	39.960	6.382	6.382	0.000	0.000	0.000	0.000
199	A	232	ALA	0	-0.039	-0.016	39.081	0.049	0.049	0.000	0.000	0.000	0.000
200	A	233	LYS	1	0.946	0.962	37.457	8.081	8.081	0.000	0.000	0.000	0.000
201	A	234	ASP	-1	-0.900	-0.923	32.580	-9.168	-9.168	0.000	0.000	0.000	0.000
202	A	235	LEU	0	-0.012	0.002	32.944	0.175	0.175	0.000	0.000	0.000	0.000
203	A	236	PRO	0	-0.017	-0.008	35.571	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.056	-0.035	36.691	-0.085	-0.085	0.000	0.000	0.000	0.000
205	A	238	PHE	0	-0.040	-0.012	38.668	0.145	0.145	0.000	0.000	0.000	0.000
206	A	239	LYN	0	-0.009	-0.002	41.472	-0.109	-0.109	0.000	0.000	0.000	0.000
207	A	240	ASP	-1	-0.740	-0.880	44.178	-6.570	-6.570	0.000	0.000	0.000	0.000
208	A	241	ASN	0	0.021	-0.015	46.845	0.077	0.077	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.897	-0.939	45.506	-6.618	-6.618	0.000	0.000	0.000	0.000
210	A	243	PHE	0	0.025	-0.011	44.415	0.051	0.051	0.000	0.000	0.000	0.000
211	A	244	LEU	0	-0.037	-0.019	47.028	0.076	0.076	0.000	0.000	0.000	0.000
212	A	245	ASN	0	-0.023	-0.018	50.523	0.056	0.056	0.000	0.000	0.000	0.000
213	A	246	GLU	-1	-0.856	-0.914	46.225	-6.642	-6.642	0.000	0.000	0.000	0.000
214	A	247	GLY	0	-0.033	-0.015	50.364	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	248	GLN	0	-0.083	-0.047	44.333	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.936	0.992	47.143	6.458	6.458	0.000	0.000	0.000	0.000
217	A	250	LEU	0	0.050	0.012	42.092	-0.166	-0.166	0.000	0.000	0.000	0.000
218	A	251	HIS	0	-0.003	0.002	45.703	0.040	0.040	0.000	0.000	0.000	0.000
219	A	252	VAL	0	0.048	0.045	42.144	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	253	GLY	0	0.053	0.037	44.171	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	254	GLU	-1	-0.986	-1.006	46.901	-5.685	-5.685	0.000	0.000	0.000	0.000
222	A	255	GLU	-1	-0.879	-0.913	44.567	-6.465	-6.465	0.000	0.000	0.000	0.000
223	A	256	SER	0	0.036	0.008	41.114	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	257	LYS	1	0.991	0.993	43.350	5.922	5.922	0.000	0.000	0.000	0.000
225	A	258	LYS	1	0.920	0.979	45.658	6.112	6.112	0.000	0.000	0.000	0.000
226	A	259	ASN	0	0.009	-0.033	41.817	0.056	0.056	0.000	0.000	0.000	0.000
227	A	260	PHE	0	-0.037	-0.012	39.769	-0.127	-0.127	0.000	0.000	0.000	0.000
228	A	261	LEU	0	0.066	0.027	42.200	-0.066	-0.066	0.000	0.000	0.000	0.000
229	A	262	GLU	-1	-0.931	-0.962	44.538	-6.333	-6.333	0.000	0.000	0.000	0.000
230	A	263	LYS	1	0.886	0.948	36.259	7.812	7.812	0.000	0.000	0.000	0.000
231	A	264	LEU	0	-0.007	0.009	41.152	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	265	LYS	1	0.908	0.939	42.520	6.053	6.053	0.000	0.000	0.000	0.000
233	A	266	ARG	1	0.980	0.988	40.377	7.216	7.216	0.000	0.000	0.000	0.000
234	A	267	ASP	-1	-0.804	-0.907	38.904	-7.674	-7.674	0.000	0.000	0.000	0.000
235	A	268	VAL	0	-0.042	-0.010	40.942	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	269	GLU	-1	-0.928	-0.946	43.232	-6.217	-6.217	0.000	0.000	0.000	0.000
237	A	270	PHE	0	0.015	0.012	37.441	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.071	-0.060	37.997	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	272	ALA	0	0.010	0.010	41.738	0.015	0.015	0.000	0.000	0.000	0.000
240	A	273	GLN	0	-0.011	0.006	44.023	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.150	-0.059	38.919	0.021	0.021	0.000	0.000	0.000	0.000
242	A	275	LYS	1	0.967	0.971	43.182	6.800	6.800	0.000	0.000	0.000	0.000
243	A	276	ILE	0	-0.057	-0.021	38.004	0.053	0.053	0.000	0.000	0.000	0.000
244	A	277	MET	0	0.008	0.008	41.896	0.204	0.204	0.000	0.000	0.000	0.000
245	A	278	ASP	-1	-0.902	-0.953	41.527	-7.021	-7.021	0.000	0.000	0.000	0.000
246	A	279	TYR	0	-0.033	0.010	38.836	-0.103	-0.103	0.000	0.000	0.000	0.000
247	A	280	SER	0	0.035	-0.006	38.875	0.152	0.152	0.000	0.000	0.000	0.000
248	A	281	LEU	0	-0.041	-0.026	38.520	-0.186	-0.186	0.000	0.000	0.000	0.000
249	A	282	LEU	0	-0.037	-0.017	32.699	0.034	0.034	0.000	0.000	0.000	0.000
250	A	283	VAL	0	0.011	-0.002	36.817	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	284	GLY	0	-0.025	-0.018	35.037	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	285	ILE	0	0.005	-0.004	36.117	0.031	0.031	0.000	0.000	0.000	0.000
253	A	286	HIS	0	-0.037	-0.036	33.223	-0.118	-0.118	0.000	0.000	0.000	0.000
254	A	287	ASP	-1	-0.873	-0.938	36.491	-7.210	-7.210	0.000	0.000	0.000	0.000
255	A	288	VAL	0	0.032	0.000	36.618	-0.152	-0.152	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.851	-0.912	37.621	-7.264	-7.264	0.000	0.000	0.000	0.000
257	A	290	ARG	1	0.851	0.936	37.352	7.896	7.896	0.000	0.000	0.000	0.000
258	A	291	ALA	0	-0.037	-0.031	33.848	-0.135	-0.135	0.000	0.000	0.000	0.000
259	A	292	GLU	-1	-0.876	-0.927	34.542	-7.821	-7.821	0.000	0.000	0.000	0.000
260	A	293	GLN	0	-0.042	-0.021	35.879	-0.064	-0.064	0.000	0.000	0.000	0.000
261	A	294	GLU	-1	-0.893	-0.948	33.287	-8.808	-8.808	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.992	-0.993	30.508	-9.692	-9.692	0.000	0.000	0.000	0.000
263	A	296	MET	0	0.032	0.009	32.317	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	297	GLU	-1	-0.931	-0.963	34.455	-8.522	-8.522	0.000	0.000	0.000	0.000
265	A	298	VAL	0	-0.075	-0.040	28.239	-0.172	-0.172	0.000	0.000	0.000	0.000
266	A	299	GLU	-1	-0.965	-0.997	30.603	-9.448	-9.448	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.978	-0.975	31.989	-8.007	-8.007	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.900	0.958	31.595	8.985	8.985	0.000	0.000	0.000	0.000
269	A	302	ALA	0	-0.009	-0.003	29.483	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	303	GLU	-1	-1.060	-1.020	31.245	-8.335	-8.335	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.955	-0.982	34.801	-7.669	-7.669	0.000	0.000	0.000	0.000
272	A	305	GLU	-1	-1.031	-1.020	31.880	-9.233	-9.233	0.000	0.000	0.000	0.000
273	A	306	GLU	-1	-1.058	-1.016	28.588	-10.467	-10.467	0.000	0.000	0.000	0.000
274	A	342	PHE	0	-0.138	-0.067	30.400	-0.119	-0.119	0.000	0.000	0.000	0.000
275	A	343	ASP	-1	-0.729	-0.881	31.849	-8.387	-8.387	0.000	0.000	0.000	0.000
276	A	344	PRO	0	0.089	0.044	32.593	-0.191	-0.191	0.000	0.000	0.000	0.000
277	A	345	SER	0	-0.037	0.006	30.461	-0.322	-0.322	0.000	0.000	0.000	0.000
278	A	346	VAL	0	-0.007	-0.005	26.542	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	347	ASP	-1	-0.873	-0.933	29.651	-8.584	-8.584	0.000	0.000	0.000	0.000
280	A	348	VAL	0	0.002	-0.011	26.214	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	349	TYR	0	-0.010	-0.012	22.112	-0.194	-0.194	0.000	0.000	0.000	0.000
282	A	350	ALA	0	-0.005	0.002	26.131	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	351	MET	0	-0.046	-0.013	28.348	0.245	0.245	0.000	0.000	0.000	0.000
284	A	352	LYS	1	0.878	0.924	30.125	9.238	9.238	0.000	0.000	0.000	0.000
285	A	353	SER	0	-0.032	-0.002	32.705	0.197	0.197	0.000	0.000	0.000	0.000
286	A	354	HIS	0	0.010	0.002	34.465	0.126	0.126	0.000	0.000	0.000	0.000
287	A	355	GLU	-1	-0.891	-0.938	37.725	-7.762	-7.762	0.000	0.000	0.000	0.000
288	A	356	SER	0	-0.017	-0.040	39.655	0.097	0.097	0.000	0.000	0.000	0.000
289	A	357	SER	0	-0.035	-0.028	42.896	0.052	0.052	0.000	0.000	0.000	0.000
290	A	358	PRO	0	-0.048	-0.010	45.578	0.067	0.067	0.000	0.000	0.000	0.000
291	A	359	LYS	1	1.020	1.013	39.321	7.342	7.342	0.000	0.000	0.000	0.000
292	A	360	LYS	1	0.979	0.990	42.404	6.808	6.808	0.000	0.000	0.000	0.000
293	A	361	GLU	-1	-0.918	-0.959	39.488	-7.182	-7.182	0.000	0.000	0.000	0.000
294	A	362	VAL	0	-0.009	0.008	34.438	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	363	TYR	0	0.006	-0.004	37.247	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	364	PHE	0	-0.028	-0.021	32.043	-0.161	-0.161	0.000	0.000	0.000	0.000
297	A	365	MET	0	0.006	0.002	35.121	0.104	0.104	0.000	0.000	0.000	0.000
298	A	366	ALA	0	-0.036	-0.023	33.606	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	367	ILE	0	-0.006	0.000	35.616	0.025	0.025	0.000	0.000	0.000	0.000
300	A	368	ILE	0	-0.039	-0.035	31.610	-0.324	-0.324	0.000	0.000	0.000	0.000
301	A	369	ASP	-1	-0.931	-0.947	33.989	-8.547	-8.547	0.000	0.000	0.000	0.000
302	A	370	ILE	0	-0.084	-0.052	33.230	0.098	0.098	0.000	0.000	0.000	0.000
303	A	371	LEU	0	-0.110	-0.055	31.772	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	372	THR	0	0.037	0.037	35.524	0.203	0.203	0.000	0.000	0.000	0.000
305	A	391	ALA	0	0.063	0.025	56.243	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	392	GLY	0	-0.058	-0.026	57.715	0.004	0.004	0.000	0.000	0.000	0.000
307	A	393	ALA	0	-0.012	-0.029	59.195	0.080	0.080	0.000	0.000	0.000	0.000
308	A	394	GLU	-1	-0.931	-0.945	52.732	-5.902	-5.902	0.000	0.000	0.000	0.000
309	A	395	ILE	0	-0.025	-0.019	55.348	-0.071	-0.071	0.000	0.000	0.000	0.000
310	A	396	SER	0	-0.022	-0.026	56.317	0.132	0.132	0.000	0.000	0.000	0.000
311	A	397	THR	0	0.002	0.019	52.576	0.021	0.021	0.000	0.000	0.000	0.000
312	A	398	VAL	0	-0.026	-0.013	50.689	0.075	0.075	0.000	0.000	0.000	0.000
313	A	399	ASN	0	0.005	0.011	50.613	-0.154	-0.154	0.000	0.000	0.000	0.000
314	A	400	PRO	0	0.099	0.001	46.707	0.024	0.024	0.000	0.000	0.000	0.000
315	A	401	GLU	-1	-0.885	-0.951	48.146	-6.149	-6.149	0.000	0.000	0.000	0.000
316	A	402	GLN	0	-0.074	-0.024	50.389	0.032	0.032	0.000	0.000	0.000	0.000
317	A	403	TYR	0	-0.050	-0.024	43.436	0.123	0.123	0.000	0.000	0.000	0.000
318	A	404	SER	0	0.059	0.013	46.696	-0.093	-0.093	0.000	0.000	0.000	0.000
319	A	405	LYS	1	0.998	0.978	47.743	5.476	5.476	0.000	0.000	0.000	0.000
320	A	406	ARG	1	0.931	1.018	48.749	6.116	6.116	0.000	0.000	0.000	0.000
321	A	407	PHE	0	0.018	0.017	40.725	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	408	ASN	0	-0.026	-0.031	46.095	0.014	0.014	0.000	0.000	0.000	0.000
323	A	409	GLU	-1	-0.927	-0.957	47.337	-5.613	-5.613	0.000	0.000	0.000	0.000
324	A	410	PHE	0	-0.003	-0.001	46.665	0.043	0.043	0.000	0.000	0.000	0.000
325	A	411	MET	0	-0.001	-0.018	43.403	0.000	0.000	0.000	0.000	0.000	0.000
326	A	412	SER	0	-0.070	-0.034	46.287	-0.040	-0.040	0.000	0.000	0.000	0.000
327	A	413	ASN	0	-0.084	-0.048	48.693	0.121	0.121	0.000	0.000	0.000	0.000
328	A	414	ILE	0	-0.041	0.027	43.924	0.015	0.015	0.000	0.000	0.000	0.000
329	A	415	LEU	0	0.008	0.011	43.442	0.004	0.004	0.000	0.000	0.000	0.000
330	A	416	THR	0	-0.069	-0.037	46.725	0.089	0.089	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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