FMO DATABASE

FMODB ID: LJ289

Calculation Name: 5HY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HY3

Chain ID: A

ChEMBL ID:

UniProt ID: P39232

Base Structure: X-ray

Registration Date: 2023-06-20

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3366541.101146
FMO2-HF: Nuclear repulsion	3260800.156713
FMO2-HF: Total energy	-105740.944432
FMO2-MP2: Total energy	-106043.402778

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:90:LYS)

Summations of interaction energy for fragment #1(A:90: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.
-90.622	-83.74	0.266	-3.36	-3.79	-0.004

Interaction energy analysis for fragmet #1(A:90:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.930 / q_NPA : 0.958

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	92	PHE	0	-0.042	-0.016	3.759	-3.879	-0.790	-0.039	-1.573	-1.477	0.006
4	A	93	GLU	-1	-0.809	-0.911	6.512	-19.338	-19.338	0.000	0.000	0.000	0.000
5	A	94	TYR	0	-0.043	-0.006	10.274	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	95	THR	0	0.004	-0.006	12.796	0.511	0.511	0.000	0.000	0.000	0.000
7	A	96	ILE	0	-0.012	-0.009	16.441	0.245	0.245	0.000	0.000	0.000	0.000
8	A	97	PRO	0	0.108	0.032	19.034	0.534	0.534	0.000	0.000	0.000	0.000
9	A	98	LYS	1	0.965	0.976	22.613	10.241	10.241	0.000	0.000	0.000	0.000
10	A	99	PHE	0	0.119	0.076	21.202	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	100	SER	0	-0.029	0.023	24.269	0.229	0.229	0.000	0.000	0.000	0.000
12	A	101	ASP	-1	-0.859	-0.956	26.006	-9.733	-9.733	0.000	0.000	0.000	0.000
13	A	102	ASP	-1	-0.807	-0.931	27.303	-9.830	-9.830	0.000	0.000	0.000	0.000
14	A	103	ASP	-1	-0.848	-0.892	27.519	-9.832	-9.832	0.000	0.000	0.000	0.000
15	A	104	ARG	1	0.898	0.928	24.686	10.946	10.946	0.000	0.000	0.000	0.000
16	A	105	ALA	0	0.041	0.010	22.900	-0.382	-0.382	0.000	0.000	0.000	0.000
17	A	106	ASN	0	0.053	0.017	23.154	-0.610	-0.610	0.000	0.000	0.000	0.000
18	A	107	LEU	0	-0.027	0.009	25.301	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	108	PHE	0	-0.053	-0.045	16.572	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	109	GLU	-1	-0.876	-0.947	20.596	-13.322	-13.322	0.000	0.000	0.000	0.000
21	A	110	PHE	0	0.050	0.022	21.383	-0.202	-0.202	0.000	0.000	0.000	0.000
22	A	111	LEU	0	-0.023	0.062	19.620	-0.163	-0.163	0.000	0.000	0.000	0.000
23	A	112	SER	0	-0.034	-0.029	17.208	-0.740	-0.740	0.000	0.000	0.000	0.000
24	A	113	GLU	-1	-0.932	-1.006	18.675	-12.104	-12.104	0.000	0.000	0.000	0.000
25	A	114	GLU	-1	-1.055	-0.969	20.975	-13.061	-13.061	0.000	0.000	0.000	0.000
26	A	115	GLY	0	0.079	-0.015	17.897	-0.375	-0.375	0.000	0.000	0.000	0.000
27	A	116	ILE	0	-0.161	-0.068	14.059	-1.047	-1.047	0.000	0.000	0.000	0.000
28	A	117	THR	0	-0.027	-0.004	17.014	0.928	0.928	0.000	0.000	0.000	0.000
29	A	118	ILE	0	0.026	0.001	17.251	-0.928	-0.928	0.000	0.000	0.000	0.000
30	A	119	THR	0	0.018	0.008	19.198	0.462	0.462	0.000	0.000	0.000	0.000
31	A	120	GLU	-1	-0.864	-0.918	20.190	-11.983	-11.983	0.000	0.000	0.000	0.000
32	A	121	ASP	-1	-0.872	-0.927	18.785	-13.571	-13.571	0.000	0.000	0.000	0.000
33	A	122	ASN	0	-0.069	-0.043	21.651	0.708	0.708	0.000	0.000	0.000	0.000
34	A	123	ASN	0	0.015	0.012	22.215	-0.751	-0.751	0.000	0.000	0.000	0.000
35	A	124	ASN	0	-0.024	-0.023	23.049	0.333	0.333	0.000	0.000	0.000	0.000
36	A	125	ASP	-1	-0.887	-0.948	24.325	-10.358	-10.358	0.000	0.000	0.000	0.000
37	A	126	PRO	0	-0.026	-0.009	24.877	-0.390	-0.390	0.000	0.000	0.000	0.000
38	A	127	ASN	0	-0.005	0.005	25.576	0.526	0.526	0.000	0.000	0.000	0.000
39	A	128	CYS	0	-0.026	-0.011	22.585	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	129	LYS	1	0.858	0.955	25.102	10.390	10.390	0.000	0.000	0.000	0.000
41	A	130	HIS	0	0.052	0.012	23.870	0.085	0.085	0.000	0.000	0.000	0.000
42	A	131	GLN	0	-0.032	-0.023	18.687	-0.361	-0.361	0.000	0.000	0.000	0.000
43	A	132	TYR	0	0.014	-0.014	18.688	0.281	0.281	0.000	0.000	0.000	0.000
44	A	133	ILE	0	-0.075	-0.032	14.311	-0.946	-0.946	0.000	0.000	0.000	0.000
45	A	134	MET	0	-0.006	0.005	13.922	0.583	0.583	0.000	0.000	0.000	0.000
46	A	135	THR	0	-0.018	-0.014	12.916	-1.327	-1.327	0.000	0.000	0.000	0.000
47	A	136	THR	0	0.019	-0.009	11.989	-0.250	-0.250	0.000	0.000	0.000	0.000
48	A	137	SER	0	0.057	0.036	13.900	0.051	0.051	0.000	0.000	0.000	0.000
49	A	138	ASN	0	-0.037	-0.021	10.331	1.318	1.318	0.000	0.000	0.000	0.000
50	A	139	GLY	0	0.042	0.030	10.301	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	140	ASP	-1	-0.880	-0.946	8.262	-29.759	-29.759	0.000	0.000	0.000	0.000
52	A	141	ARG	1	0.967	0.972	8.813	20.296	20.296	0.000	0.000	0.000	0.000
53	A	142	VAL	0	-0.020	-0.018	9.517	-1.736	-1.736	0.000	0.000	0.000	0.000
54	A	143	ARG	1	0.875	0.941	11.885	18.836	18.836	0.000	0.000	0.000	0.000
55	A	144	ALA	0	0.035	0.032	14.908	0.117	0.117	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.879	0.902	18.086	12.701	12.701	0.000	0.000	0.000	0.000
57	A	146	ILE	0	-0.047	-0.021	20.489	0.032	0.032	0.000	0.000	0.000	0.000
58	A	147	TYR	0	0.006	0.015	23.639	0.278	0.278	0.000	0.000	0.000	0.000
59	A	148	LYS	1	0.809	0.903	25.533	10.022	10.022	0.000	0.000	0.000	0.000
60	A	149	ARG	1	0.866	0.914	26.344	10.829	10.829	0.000	0.000	0.000	0.000
61	A	150	GLY	0	-0.030	-0.057	24.020	0.114	0.114	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.084	0.027	21.846	-0.378	-0.378	0.000	0.000	0.000	0.000
63	A	152	ILE	0	-0.012	-0.006	18.210	0.323	0.323	0.000	0.000	0.000	0.000
64	A	153	GLN	0	-0.045	-0.009	14.686	-0.583	-0.583	0.000	0.000	0.000	0.000
65	A	154	PHE	0	0.021	0.020	12.393	0.232	0.232	0.000	0.000	0.000	0.000
66	A	155	GLN	0	0.043	0.002	10.050	-0.518	-0.518	0.000	0.000	0.000	0.000
67	A	156	GLY	0	0.016	0.015	8.070	1.697	1.697	0.000	0.000	0.000	0.000
68	A	157	LYS	1	0.792	0.914	4.356	26.938	27.056	-0.001	-0.020	-0.098	0.000
69	A	158	TYR	0	0.016	-0.003	3.005	-10.348	-7.851	0.084	-1.531	-1.051	-0.009
70	A	159	LEU	0	0.038	-0.007	2.891	0.072	1.250	0.222	-0.236	-1.164	-0.001
71	A	160	GLN	0	-0.012	0.041	5.419	1.194	1.194	0.000	0.000	0.000	0.000
72	A	161	ILE	0	0.088	0.039	8.692	1.688	1.688	0.000	0.000	0.000	0.000
73	A	162	ALA	0	-0.015	-0.013	7.937	1.549	1.549	0.000	0.000	0.000	0.000
74	A	163	SER	0	-0.055	-0.037	9.876	1.654	1.654	0.000	0.000	0.000	0.000
75	A	164	LEU	0	0.090	0.048	11.971	1.335	1.335	0.000	0.000	0.000	0.000
76	A	165	ILE	0	-0.010	-0.001	12.795	1.265	1.265	0.000	0.000	0.000	0.000
77	A	166	ASN	0	-0.028	-0.028	13.756	1.398	1.398	0.000	0.000	0.000	0.000
78	A	167	ASP	-1	-0.812	-0.904	15.438	-18.437	-18.437	0.000	0.000	0.000	0.000
79	A	168	PHE	0	0.058	0.039	18.011	1.108	1.108	0.000	0.000	0.000	0.000
80	A	169	MET	0	-0.061	-0.014	17.746	1.085	1.085	0.000	0.000	0.000	0.000
81	A	170	CYS	0	-0.057	-0.017	18.918	0.449	0.449	0.000	0.000	0.000	0.000
82	A	171	SER	0	0.016	-0.008	21.753	0.677	0.677	0.000	0.000	0.000	0.000
83	A	172	ILE	0	-0.145	-0.056	22.077	0.635	0.635	0.000	0.000	0.000	0.000
84	A	173	LEU	0	-0.006	0.012	24.075	0.507	0.507	0.000	0.000	0.000	0.000
85	A	174	ASN	0	0.010	-0.012	25.966	0.452	0.452	0.000	0.000	0.000	0.000
86	A	175	MET	0	0.035	0.024	29.456	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	176	LYS	1	0.945	0.971	31.517	8.556	8.556	0.000	0.000	0.000	0.000
88	A	177	GLU	-1	-0.908	-0.956	29.081	-10.443	-10.443	0.000	0.000	0.000	0.000
89	A	178	ILE	0	-0.008	-0.006	28.076	0.102	0.102	0.000	0.000	0.000	0.000
90	A	179	VAL	0	0.022	0.010	31.603	0.073	0.073	0.000	0.000	0.000	0.000
91	A	180	GLU	-1	-0.964	-0.972	35.053	-8.239	-8.239	0.000	0.000	0.000	0.000
92	A	181	GLN	0	-0.044	-0.024	30.528	0.026	0.026	0.000	0.000	0.000	0.000
93	A	182	LYS	1	0.815	0.878	29.516	10.402	10.402	0.000	0.000	0.000	0.000
94	A	183	ASN	0	0.089	0.073	34.504	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	184	LYS	1	1.030	1.018	36.139	8.422	8.422	0.000	0.000	0.000	0.000
96	A	185	GLU	-1	-0.864	-0.951	31.166	-10.259	-10.259	0.000	0.000	0.000	0.000
97	A	186	PHE	0	-0.288	-0.111	32.901	0.056	0.056	0.000	0.000	0.000	0.000
98	A	187	ASN	0	0.052	0.025	38.160	0.020	0.020	0.000	0.000	0.000	0.000
99	A	188	VAL	0	-0.039	-0.015	39.151	0.133	0.133	0.000	0.000	0.000	0.000
100	A	189	ASP	-1	-0.857	-0.936	40.197	-7.664	-7.664	0.000	0.000	0.000	0.000
101	A	190	ILE	0	-0.017	-0.015	36.431	0.022	0.022	0.000	0.000	0.000	0.000
102	A	191	LYS	1	0.894	0.959	40.137	7.296	7.296	0.000	0.000	0.000	0.000
103	A	192	LYN	0	0.085	0.050	31.957	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	193	GLU	-1	-0.789	-0.906	37.569	-7.824	-7.824	0.000	0.000	0.000	0.000
105	A	194	THR	0	-0.046	-0.043	39.527	0.021	0.021	0.000	0.000	0.000	0.000
106	A	195	ILE	0	0.000	0.025	33.224	0.050	0.050	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.845	-0.892	35.322	-8.770	-8.770	0.000	0.000	0.000	0.000
108	A	197	SER	0	-0.030	-0.043	36.579	0.028	0.028	0.000	0.000	0.000	0.000
109	A	198	GLU	-1	-0.763	-0.935	34.788	-8.995	-8.995	0.000	0.000	0.000	0.000
110	A	199	LEU	0	-0.040	0.001	30.309	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	200	HIS	1	0.823	0.927	33.987	8.269	8.269	0.000	0.000	0.000	0.000
112	A	201	SER	0	-0.143	-0.094	36.367	0.046	0.046	0.000	0.000	0.000	0.000
113	A	202	LYS	1	0.815	0.880	31.366	9.862	9.862	0.000	0.000	0.000	0.000
114	A	203	LEU	0	-0.040	0.007	29.260	-0.176	-0.176	0.000	0.000	0.000	0.000
115	A	204	PRO	0	-0.037	-0.010	33.493	0.133	0.133	0.000	0.000	0.000	0.000
116	A	205	LYS	1	0.927	0.934	35.479	8.545	8.545	0.000	0.000	0.000	0.000
117	A	206	SER	0	0.007	-0.023	30.815	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	207	ILE	0	-0.035	0.007	31.850	-0.232	-0.232	0.000	0.000	0.000	0.000
119	A	208	ASP	-1	-0.913	-0.969	32.818	-9.012	-9.012	0.000	0.000	0.000	0.000
120	A	209	LYS	1	0.862	0.933	31.590	9.282	9.282	0.000	0.000	0.000	0.000
121	A	210	ILE	0	-0.008	0.007	27.070	-0.319	-0.319	0.000	0.000	0.000	0.000
122	A	211	HIS	0	0.020	0.006	23.356	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	212	GLU	-1	-0.801	-0.906	27.005	-10.418	-10.418	0.000	0.000	0.000	0.000
124	A	213	ASP	-1	-0.787	-0.913	22.804	-13.322	-13.322	0.000	0.000	0.000	0.000
125	A	214	ILE	0	-0.022	-0.009	22.558	-0.229	-0.229	0.000	0.000	0.000	0.000
126	A	215	LYS	1	0.870	0.948	24.465	10.148	10.148	0.000	0.000	0.000	0.000
127	A	216	LYS	1	0.869	0.939	25.720	12.293	12.293	0.000	0.000	0.000	0.000
128	A	217	GLN	0	0.035	0.024	20.979	-0.392	-0.392	0.000	0.000	0.000	0.000
129	A	218	LEU	0	0.059	0.022	24.379	0.113	0.113	0.000	0.000	0.000	0.000
130	A	219	SER	0	-0.019	-0.005	26.615	0.336	0.336	0.000	0.000	0.000	0.000
131	A	220	CYS	0	-0.053	-0.032	25.693	0.310	0.310	0.000	0.000	0.000	0.000
132	A	221	SER	0	-0.043	-0.038	25.438	0.127	0.127	0.000	0.000	0.000	0.000
133	A	222	LEU	0	-0.017	-0.010	27.197	0.179	0.179	0.000	0.000	0.000	0.000
134	A	223	ILE	0	-0.021	-0.003	30.216	0.398	0.398	0.000	0.000	0.000	0.000
135	A	224	MET	0	-0.016	0.002	30.204	0.289	0.289	0.000	0.000	0.000	0.000
136	A	225	LYS	1	0.891	0.953	32.171	8.826	8.826	0.000	0.000	0.000	0.000
137	A	226	LYS	1	0.843	0.924	35.087	8.795	8.795	0.000	0.000	0.000	0.000
138	A	227	ILE	0	-0.026	0.005	33.561	0.237	0.237	0.000	0.000	0.000	0.000
139	A	228	ASP	-1	-0.892	-0.942	36.753	-7.824	-7.824	0.000	0.000	0.000	0.000
140	A	229	VAL	0	-0.101	-0.034	36.073	0.021	0.021	0.000	0.000	0.000	0.000
141	A	230	GLU	-1	-0.924	-0.966	36.176	-8.415	-8.415	0.000	0.000	0.000	0.000
142	A	231	MET	0	-0.065	-0.049	31.245	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	232	GLU	-1	-0.924	-0.950	30.351	-10.033	-10.033	0.000	0.000	0.000	0.000
144	A	233	ASP	-1	-0.750	-0.847	24.347	-13.017	-13.017	0.000	0.000	0.000	0.000
145	A	234	TYR	0	-0.001	-0.004	27.128	0.241	0.241	0.000	0.000	0.000	0.000
146	A	235	SER	0	-0.009	-0.026	21.529	-0.306	-0.306	0.000	0.000	0.000	0.000
147	A	236	THR	0	0.033	0.006	22.081	-0.550	-0.550	0.000	0.000	0.000	0.000
148	A	237	TYR	0	-0.038	-0.028	22.803	-0.293	-0.293	0.000	0.000	0.000	0.000
149	A	238	CYS	0	0.031	0.026	21.562	0.189	0.189	0.000	0.000	0.000	0.000
150	A	239	PHE	0	0.021	0.021	18.226	-0.564	-0.564	0.000	0.000	0.000	0.000
151	A	240	SER	0	-0.026	-0.006	19.338	-0.438	-0.438	0.000	0.000	0.000	0.000
152	A	241	ALA	0	0.006	0.011	21.608	-0.116	-0.116	0.000	0.000	0.000	0.000
153	A	242	LEU	0	-0.015	-0.027	16.681	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	243	ARG	1	0.880	0.925	15.687	17.465	17.465	0.000	0.000	0.000	0.000
155	A	244	ALA	0	-0.001	0.009	18.410	-0.145	-0.145	0.000	0.000	0.000	0.000
156	A	245	ILE	0	-0.010	-0.004	18.815	0.022	0.022	0.000	0.000	0.000	0.000
157	A	246	GLU	-1	-0.893	-0.940	12.691	-23.109	-23.109	0.000	0.000	0.000	0.000
158	A	247	GLY	0	0.044	0.011	17.339	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	248	PHE	0	-0.022	-0.021	19.260	0.392	0.392	0.000	0.000	0.000	0.000
160	A	249	ILE	0	0.008	-0.007	17.009	0.307	0.307	0.000	0.000	0.000	0.000
161	A	250	TYR	0	0.050	0.022	12.043	-0.421	-0.421	0.000	0.000	0.000	0.000
162	A	251	GLN	0	0.062	0.049	18.578	0.646	0.646	0.000	0.000	0.000	0.000
163	A	252	ILE	0	0.015	-0.004	22.125	0.455	0.455	0.000	0.000	0.000	0.000
164	A	253	LEU	0	-0.049	-0.023	16.289	0.183	0.183	0.000	0.000	0.000	0.000
165	A	254	ASN	0	-0.068	-0.026	18.838	-0.553	-0.553	0.000	0.000	0.000	0.000
166	A	255	ASP	-1	-0.945	-0.969	21.152	-11.805	-11.805	0.000	0.000	0.000	0.000
167	A	256	VAL	0	-0.077	-0.042	23.110	0.357	0.357	0.000	0.000	0.000	0.000
168	A	257	CYS	0	-0.066	-0.036	20.252	0.136	0.136	0.000	0.000	0.000	0.000
169	A	258	ASN	0	0.044	0.033	20.899	-0.931	-0.931	0.000	0.000	0.000	0.000
170	A	259	PRO	0	-0.056	-0.008	17.409	0.229	0.229	0.000	0.000	0.000	0.000
171	A	260	SER	0	0.084	0.009	18.786	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	261	SER	0	-0.077	-0.041	13.296	-0.711	-0.711	0.000	0.000	0.000	0.000
173	A	262	SER	0	0.040	0.039	13.550	-0.935	-0.935	0.000	0.000	0.000	0.000
174	A	263	LYS	1	0.871	0.920	10.126	25.310	25.310	0.000	0.000	0.000	0.000
175	A	264	ASN	0	0.031	0.003	7.239	1.855	1.855	0.000	0.000	0.000	0.000
176	A	265	LEU	0	0.077	0.053	9.973	0.497	0.497	0.000	0.000	0.000	0.000
177	A	266	GLY	0	0.004	0.008	9.768	1.224	1.224	0.000	0.000	0.000	0.000
178	A	267	GLU	-1	-0.858	-0.903	8.926	-28.355	-28.355	0.000	0.000	0.000	0.000
179	A	268	TYR	0	0.019	0.000	11.254	1.273	1.273	0.000	0.000	0.000	0.000
180	A	269	PHE	0	-0.033	-0.013	13.690	1.724	1.724	0.000	0.000	0.000	0.000
181	A	270	THR	0	-0.013	-0.021	14.092	-0.958	-0.958	0.000	0.000	0.000	0.000
182	A	271	GLU	-1	-0.867	-0.908	12.958	-21.103	-21.103	0.000	0.000	0.000	0.000
183	A	272	ASN	0	-0.061	-0.049	17.087	1.325	1.325	0.000	0.000	0.000	0.000
184	A	273	LYS	1	0.937	0.967	20.191	13.923	13.923	0.000	0.000	0.000	0.000
185	A	274	PRO	0	-0.019	-0.001	22.378	0.003	0.003	0.000	0.000	0.000	0.000
186	A	275	LYS	1	0.855	0.921	21.734	11.140	11.140	0.000	0.000	0.000	0.000
187	A	276	TYR	0	0.006	0.005	13.678	0.456	0.456	0.000	0.000	0.000	0.000
188	A	277	ILE	0	-0.021	-0.025	19.008	0.742	0.742	0.000	0.000	0.000	0.000
189	A	278	ILE	0	0.027	0.015	18.458	-0.937	-0.937	0.000	0.000	0.000	0.000
190	A	279	ARG	1	0.858	0.913	11.682	23.508	23.508	0.000	0.000	0.000	0.000
191	A	280	GLU	-1	-0.861	-0.938	17.912	-12.631	-12.631	0.000	0.000	0.000	0.000
192	A	281	ILE	0	-0.035	-0.021	16.636	0.358	0.358	0.000	0.000	0.000	0.000
193	A	282	HIS	0	0.026	0.007	14.973	0.975	0.975	0.000	0.000	0.000	0.000
194	A	283	GLN	0	-0.092	-0.038	20.441	0.372	0.372	0.000	0.000	0.000	0.000
195	A	284	GLU	-1	-0.946	-0.964	23.322	-11.840	-11.840	0.000	0.000	0.000	0.000
196	A	285	THR	0	0.004	-0.011	22.963	0.325	0.325	0.000	0.000	0.000	0.000
197	A	286	ILE	0	-0.012	-0.002	19.535	0.222	0.222	0.000	0.000	0.000	0.000
198	A	287	ASN	0	-0.056	-0.021	24.054	0.642	0.642	0.000	0.000	0.000	0.000
199	A	288	GLY	0	0.026	-0.005	26.236	0.414	0.414	0.000	0.000	0.000	0.000
200	A	289	GLU	-1	-0.825	-0.913	28.250	-9.638	-9.638	0.000	0.000	0.000	0.000
201	A	290	ILE	0	-0.013	-0.001	24.914	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	291	ALA	0	0.036	0.029	23.483	-0.435	-0.435	0.000	0.000	0.000	0.000
203	A	292	GLU	-1	-0.784	-0.869	23.612	-11.529	-11.529	0.000	0.000	0.000	0.000
204	A	293	VAL	0	0.043	0.029	24.950	-0.231	-0.231	0.000	0.000	0.000	0.000
205	A	294	LEU	0	-0.002	0.003	19.763	-0.397	-0.397	0.000	0.000	0.000	0.000
206	A	295	CYS	0	-0.025	-0.017	20.454	-0.804	-0.804	0.000	0.000	0.000	0.000
207	A	296	GLU	-1	-0.900	-0.920	21.523	-11.567	-11.567	0.000	0.000	0.000	0.000
208	A	297	CYS	0	-0.028	-0.019	21.308	0.014	0.014	0.000	0.000	0.000	0.000
209	A	298	TYR	0	0.028	0.013	12.556	-1.103	-1.103	0.000	0.000	0.000	0.000
210	A	299	THR	0	-0.012	-0.025	17.443	-0.814	-0.814	0.000	0.000	0.000	0.000
211	A	300	TYR	0	0.016	0.009	19.097	-0.257	-0.257	0.000	0.000	0.000	0.000
212	A	301	TRP	0	-0.036	-0.019	10.838	-0.630	-0.630	0.000	0.000	0.000	0.000
213	A	302	HIS	0	-0.037	-0.026	12.336	-2.367	-2.367	0.000	0.000	0.000	0.000
214	A	303	GLU	-1	-0.802	-0.902	14.799	-19.134	-19.134	0.000	0.000	0.000	0.000
215	A	304	ASN	0	-0.008	-0.004	17.353	0.378	0.378	0.000	0.000	0.000	0.000
216	A	305	ARG	1	0.925	0.979	7.813	29.808	29.808	0.000	0.000	0.000	0.000
217	A	306	HIS	0	-0.110	-0.073	12.996	-1.435	-1.435	0.000	0.000	0.000	0.000
218	A	307	GLY	0	-0.042	-0.026	14.509	0.107	0.107	0.000	0.000	0.000	0.000
219	A	308	LEU	0	-0.044	-0.029	16.849	0.444	0.444	0.000	0.000	0.000	0.000
220	A	309	PHE	0	-0.028	-0.014	12.423	-0.088	-0.088	0.000	0.000	0.000	0.000
221	A	310	HIS	0	-0.044	0.014	13.112	-0.653	-0.653	0.000	0.000	0.000	0.000
222	A	311	MET	0	0.013	0.006	13.767	1.653	1.653	0.000	0.000	0.000	0.000
223	A	312	LYS	1	0.928	0.964	15.158	14.730	14.730	0.000	0.000	0.000	0.000
224	A	313	PRO	0	0.013	0.003	15.705	0.056	0.056	0.000	0.000	0.000	0.000
225	A	314	GLY	0	0.013	-0.007	17.340	0.717	0.717	0.000	0.000	0.000	0.000
226	A	315	ILE	0	-0.051	-0.024	19.682	0.852	0.852	0.000	0.000	0.000	0.000
227	A	316	ALA	0	0.000	-0.001	20.358	-0.585	-0.585	0.000	0.000	0.000	0.000
228	A	317	ASP	-1	-0.805	-0.896	20.679	-13.148	-13.148	0.000	0.000	0.000	0.000
229	A	318	THR	0	0.002	-0.001	22.545	0.009	0.009	0.000	0.000	0.000	0.000
230	A	319	LYS	1	0.791	0.894	23.234	13.485	13.485	0.000	0.000	0.000	0.000
231	A	320	THR	0	-0.038	-0.020	24.439	-0.304	-0.304	0.000	0.000	0.000	0.000
232	A	321	ILE	0	-0.016	-0.007	22.479	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	322	ASN	0	0.047	0.008	26.221	0.329	0.329	0.000	0.000	0.000	0.000
234	A	323	LYS	1	1.040	1.023	28.875	8.893	8.893	0.000	0.000	0.000	0.000
235	A	324	LEU	0	0.018	0.020	30.682	-0.098	-0.098	0.000	0.000	0.000	0.000
236	A	325	GLU	-1	-0.939	-0.959	26.010	-11.697	-11.697	0.000	0.000	0.000	0.000
237	A	326	SER	0	-0.018	-0.046	26.273	-0.268	-0.268	0.000	0.000	0.000	0.000
238	A	327	ILE	0	-0.016	-0.011	27.320	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	328	ALA	0	0.021	0.023	28.175	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	329	ILE	0	0.041	0.023	22.367	-0.092	-0.092	0.000	0.000	0.000	0.000
241	A	330	ILE	0	-0.007	0.001	25.608	-0.195	-0.195	0.000	0.000	0.000	0.000
242	A	331	ASP	-1	-0.833	-0.911	26.899	-9.838	-9.838	0.000	0.000	0.000	0.000
243	A	332	THR	0	-0.047	-0.043	25.913	0.217	0.217	0.000	0.000	0.000	0.000
244	A	333	VAL	0	0.002	0.004	22.768	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	334	CYS	0	-0.035	-0.004	25.604	0.065	0.065	0.000	0.000	0.000	0.000
246	A	335	GLN	0	0.000	0.000	28.459	0.316	0.316	0.000	0.000	0.000	0.000
247	A	336	LEU	0	0.003	0.020	23.799	0.160	0.160	0.000	0.000	0.000	0.000
248	A	337	ILE	0	0.014	0.011	23.836	0.061	0.061	0.000	0.000	0.000	0.000
249	A	338	ASP	-1	-0.787	-0.895	27.269	-9.241	-9.241	0.000	0.000	0.000	0.000
250	A	339	GLY	0	-0.036	-0.022	30.541	0.279	0.279	0.000	0.000	0.000	0.000
251	A	340	GLY	0	-0.008	-0.015	28.070	0.165	0.165	0.000	0.000	0.000	0.000
252	A	341	VAL	0	0.006	-0.007	29.031	0.155	0.155	0.000	0.000	0.000	0.000
253	A	342	ALA	0	-0.070	-0.029	30.892	0.279	0.279	0.000	0.000	0.000	0.000
254	A	343	ARG	1	0.713	0.839	29.701	10.625	10.625	0.000	0.000	0.000	0.000
255	A	344	LEU	0	-0.026	0.009	27.444	0.118	0.118	0.000	0.000	0.000	0.000
256	A	345	LYS	1	0.964	0.989	31.961	8.174	8.174	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:90:LYS)