FMO DATABASE

FMODB ID: 9G6J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3368021.001282
FMO2-HF: Nuclear repulsion	3262276.604623
FMO2-HF: Total energy	-105744.396659
FMO2-MP2: Total energy	-106046.914842

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.
-98.58	-92.828	3.348	-3.992	-5.108	-0.022

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 : 0.945 / q_NPA : 0.968

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	-0.030	-0.002	3.549	-4.369	-1.660	0.008	-1.430	-1.287	0.001
4	A	93	GLU	-1	-0.835	-0.913	6.226	-20.386	-20.386	0.000	0.000	0.000	0.000
5	A	94	TYR	0	-0.014	-0.004	9.937	-0.241	-0.241	0.000	0.000	0.000	0.000
6	A	95	THR	0	0.015	0.004	12.971	0.459	0.459	0.000	0.000	0.000	0.000
7	A	96	ILE	0	-0.006	0.009	16.728	0.060	0.060	0.000	0.000	0.000	0.000
8	A	97	PRO	0	0.058	0.030	19.544	0.529	0.529	0.000	0.000	0.000	0.000
9	A	98	LYS	1	0.957	0.969	23.127	10.246	10.246	0.000	0.000	0.000	0.000
10	A	99	PHE	0	0.106	0.068	20.947	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	100	SER	0	-0.036	-0.001	23.860	0.388	0.388	0.000	0.000	0.000	0.000
12	A	101	ASP	-1	-0.818	-0.904	25.526	-9.719	-9.719	0.000	0.000	0.000	0.000
13	A	102	ASP	-1	-0.805	-0.899	27.072	-9.982	-9.982	0.000	0.000	0.000	0.000
14	A	103	ASP	-1	-0.853	-0.907	27.066	-9.882	-9.882	0.000	0.000	0.000	0.000
15	A	104	ARG	1	0.874	0.914	24.974	10.907	10.907	0.000	0.000	0.000	0.000
16	A	105	ALA	0	-0.015	-0.011	22.646	-0.478	-0.478	0.000	0.000	0.000	0.000
17	A	106	ASN	0	0.045	0.018	23.081	-0.570	-0.570	0.000	0.000	0.000	0.000
18	A	107	LEU	0	-0.018	-0.003	25.211	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	108	PHE	0	-0.011	-0.014	16.287	-0.363	-0.363	0.000	0.000	0.000	0.000
20	A	109	GLU	-1	-0.835	-0.915	20.314	-13.693	-13.693	0.000	0.000	0.000	0.000
21	A	110	PHE	0	0.002	0.008	21.548	-0.156	-0.156	0.000	0.000	0.000	0.000
22	A	111	LEU	0	-0.014	0.001	19.866	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	112	SER	0	-0.041	-0.023	17.454	-0.858	-0.858	0.000	0.000	0.000	0.000
24	A	113	GLU	-1	-0.925	-0.970	18.597	-12.221	-12.221	0.000	0.000	0.000	0.000
25	A	114	GLU	-1	-1.004	-0.975	20.929	-12.802	-12.802	0.000	0.000	0.000	0.000
26	A	115	GLY	0	0.020	-0.005	17.614	-0.430	-0.430	0.000	0.000	0.000	0.000
27	A	116	ILE	0	-0.145	-0.064	13.511	-0.867	-0.867	0.000	0.000	0.000	0.000
28	A	117	THR	0	0.010	0.007	16.188	0.947	0.947	0.000	0.000	0.000	0.000
29	A	118	ILE	0	-0.006	-0.016	16.403	-0.929	-0.929	0.000	0.000	0.000	0.000
30	A	119	THR	0	0.015	0.011	18.518	0.518	0.518	0.000	0.000	0.000	0.000
31	A	120	GLU	-1	-0.838	-0.905	19.452	-12.147	-12.147	0.000	0.000	0.000	0.000
32	A	121	ASP	-1	-0.864	-0.911	18.145	-13.865	-13.865	0.000	0.000	0.000	0.000
33	A	122	ASN	0	-0.061	-0.053	21.155	0.778	0.778	0.000	0.000	0.000	0.000
34	A	123	ASN	0	-0.013	-0.004	22.160	-0.636	-0.636	0.000	0.000	0.000	0.000
35	A	124	ASN	0	-0.026	-0.016	22.566	0.356	0.356	0.000	0.000	0.000	0.000
36	A	125	ASP	-1	-0.814	-0.901	23.938	-10.448	-10.448	0.000	0.000	0.000	0.000
37	A	126	PRO	0	0.009	0.012	25.140	-0.286	-0.286	0.000	0.000	0.000	0.000
38	A	127	ASN	0	-0.085	-0.040	25.571	0.377	0.377	0.000	0.000	0.000	0.000
39	A	128	CYS	0	-0.049	0.002	22.435	-0.250	-0.250	0.000	0.000	0.000	0.000
40	A	129	LYS	1	0.801	0.902	25.292	10.518	10.518	0.000	0.000	0.000	0.000
41	A	130	HIS	0	0.058	0.020	23.315	0.160	0.160	0.000	0.000	0.000	0.000
42	A	131	GLN	0	-0.049	-0.025	18.336	-0.293	-0.293	0.000	0.000	0.000	0.000
43	A	132	TYR	0	-0.010	-0.049	18.261	0.386	0.386	0.000	0.000	0.000	0.000
44	A	133	ILE	0	-0.090	-0.031	13.397	-0.966	-0.966	0.000	0.000	0.000	0.000
45	A	134	MET	0	0.005	0.005	13.198	0.801	0.801	0.000	0.000	0.000	0.000
46	A	135	THR	0	-0.004	-0.006	12.008	-1.553	-1.553	0.000	0.000	0.000	0.000
47	A	136	THR	0	0.032	0.011	11.353	0.215	0.215	0.000	0.000	0.000	0.000
48	A	137	SER	0	0.050	0.022	12.596	-0.167	-0.167	0.000	0.000	0.000	0.000
49	A	138	ASN	0	-0.061	-0.030	9.153	1.436	1.436	0.000	0.000	0.000	0.000
50	A	139	GLY	0	0.030	0.016	9.081	-1.413	-1.413	0.000	0.000	0.000	0.000
51	A	140	ASP	-1	-0.837	-0.920	7.391	-29.373	-29.373	0.000	0.000	0.000	0.000
52	A	141	ARG	1	0.962	0.972	7.766	20.718	20.718	0.000	0.000	0.000	0.000
53	A	142	VAL	0	-0.011	0.003	8.261	-2.539	-2.539	0.000	0.000	0.000	0.000
54	A	143	ARG	1	0.881	0.937	10.888	19.522	19.522	0.000	0.000	0.000	0.000
55	A	144	ALA	0	0.058	0.025	14.061	-0.233	-0.233	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.844	0.901	17.526	12.846	12.846	0.000	0.000	0.000	0.000
57	A	146	ILE	0	-0.026	-0.025	20.425	0.093	0.093	0.000	0.000	0.000	0.000
58	A	147	TYR	0	0.067	0.025	23.281	0.448	0.448	0.000	0.000	0.000	0.000
59	A	148	LYS	1	0.811	0.874	25.334	9.959	9.959	0.000	0.000	0.000	0.000
60	A	149	ARG	1	0.796	0.897	26.691	10.985	10.985	0.000	0.000	0.000	0.000
61	A	150	GLY	0	0.017	0.000	24.124	0.040	0.040	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.151	-0.070	22.348	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	152	ILE	0	0.055	0.037	18.010	0.202	0.202	0.000	0.000	0.000	0.000
64	A	153	GLN	0	-0.007	-0.010	14.936	-0.403	-0.403	0.000	0.000	0.000	0.000
65	A	154	PHE	0	0.012	0.011	12.168	0.254	0.254	0.000	0.000	0.000	0.000
66	A	155	GLN	0	0.025	-0.002	10.152	-0.277	-0.277	0.000	0.000	0.000	0.000
67	A	156	GLY	0	0.027	0.009	7.604	1.955	1.955	0.000	0.000	0.000	0.000
68	A	157	LYS	1	0.825	0.933	3.555	26.193	26.575	0.005	-0.140	-0.248	0.000
69	A	158	TYR	0	-0.012	-0.026	2.145	-14.332	-12.740	3.242	-2.206	-2.628	-0.022
70	A	159	LEU	0	0.018	-0.004	3.223	1.095	2.164	0.093	-0.216	-0.945	-0.001
71	A	160	GLN	0	-0.042	-0.011	5.698	0.875	0.875	0.000	0.000	0.000	0.000
72	A	161	ILE	0	0.071	0.044	8.583	2.052	2.052	0.000	0.000	0.000	0.000
73	A	162	ALA	0	-0.022	-0.010	8.108	1.523	1.523	0.000	0.000	0.000	0.000
74	A	163	SER	0	0.010	0.004	9.909	1.176	1.176	0.000	0.000	0.000	0.000
75	A	164	LEU	0	0.103	0.054	11.774	1.380	1.380	0.000	0.000	0.000	0.000
76	A	165	ILE	0	-0.011	0.005	12.301	1.281	1.281	0.000	0.000	0.000	0.000
77	A	166	ASN	0	-0.028	-0.022	13.828	1.316	1.316	0.000	0.000	0.000	0.000
78	A	167	ASP	-1	-0.821	-0.899	15.539	-18.549	-18.549	0.000	0.000	0.000	0.000
79	A	168	PHE	0	0.045	0.030	17.724	1.100	1.100	0.000	0.000	0.000	0.000
80	A	169	MET	0	-0.054	-0.032	18.025	1.152	1.152	0.000	0.000	0.000	0.000
81	A	170	CYS	0	-0.089	-0.037	18.721	0.501	0.501	0.000	0.000	0.000	0.000
82	A	171	SER	0	-0.023	-0.027	21.608	0.695	0.695	0.000	0.000	0.000	0.000
83	A	172	ILE	0	-0.107	-0.049	22.274	0.669	0.669	0.000	0.000	0.000	0.000
84	A	173	LEU	0	-0.024	0.012	24.271	0.550	0.550	0.000	0.000	0.000	0.000
85	A	174	ASN	0	0.040	0.006	26.424	0.336	0.336	0.000	0.000	0.000	0.000
86	A	175	MET	0	0.034	0.018	29.540	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	176	LYS	1	0.887	0.931	31.839	8.671	8.671	0.000	0.000	0.000	0.000
88	A	177	GLU	-1	-0.917	-0.967	29.348	-10.517	-10.517	0.000	0.000	0.000	0.000
89	A	178	ILE	0	0.003	0.004	28.252	0.033	0.033	0.000	0.000	0.000	0.000
90	A	179	VAL	0	0.020	0.000	31.970	0.041	0.041	0.000	0.000	0.000	0.000
91	A	180	GLU	-1	-0.868	-0.915	35.458	-8.322	-8.322	0.000	0.000	0.000	0.000
92	A	181	GLN	0	-0.055	-0.032	30.862	0.217	0.217	0.000	0.000	0.000	0.000
93	A	182	LYS	1	0.805	0.878	29.862	10.421	10.421	0.000	0.000	0.000	0.000
94	A	183	ASN	0	0.019	-0.002	34.817	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	184	LYS	1	0.881	0.950	36.220	8.661	8.661	0.000	0.000	0.000	0.000
96	A	185	GLU	-1	-0.851	-0.884	31.600	-10.298	-10.298	0.000	0.000	0.000	0.000
97	A	186	PHE	0	-0.002	-0.007	32.880	0.019	0.019	0.000	0.000	0.000	0.000
98	A	187	ASN	0	-0.021	-0.018	38.351	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	188	VAL	0	-0.011	0.011	39.229	0.202	0.202	0.000	0.000	0.000	0.000
100	A	189	ASP	-1	-0.841	-0.921	39.931	-7.807	-7.807	0.000	0.000	0.000	0.000
101	A	190	ILE	0	-0.029	-0.018	36.458	0.012	0.012	0.000	0.000	0.000	0.000
102	A	191	LYS	1	0.837	0.905	39.897	7.363	7.363	0.000	0.000	0.000	0.000
103	A	192	LYN	0	0.064	0.035	32.102	0.006	0.006	0.000	0.000	0.000	0.000
104	A	193	GLU	-1	-0.721	-0.847	37.523	-7.814	-7.814	0.000	0.000	0.000	0.000
105	A	194	THR	0	-0.040	-0.034	39.810	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	195	ILE	0	-0.002	0.002	33.072	0.002	0.002	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.888	-0.926	35.458	-8.813	-8.813	0.000	0.000	0.000	0.000
108	A	197	SER	0	-0.095	-0.055	36.692	0.043	0.043	0.000	0.000	0.000	0.000
109	A	198	GLU	-1	-0.840	-0.926	35.130	-8.994	-8.994	0.000	0.000	0.000	0.000
110	A	199	LEU	0	0.056	0.030	30.072	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	200	HIS	1	0.857	0.928	34.004	8.310	8.310	0.000	0.000	0.000	0.000
112	A	201	SER	0	-0.104	-0.075	36.419	0.086	0.086	0.000	0.000	0.000	0.000
113	A	202	LYS	1	0.767	0.872	31.721	9.757	9.757	0.000	0.000	0.000	0.000
114	A	203	LEU	0	-0.020	0.011	29.543	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	204	PRO	0	-0.013	-0.004	33.664	0.182	0.182	0.000	0.000	0.000	0.000
116	A	205	LYS	1	0.897	0.926	35.248	8.640	8.640	0.000	0.000	0.000	0.000
117	A	206	SER	0	-0.008	-0.034	30.598	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	207	ILE	0	0.002	0.010	31.589	-0.249	-0.249	0.000	0.000	0.000	0.000
119	A	208	ASP	-1	-0.912	-0.957	32.568	-8.974	-8.974	0.000	0.000	0.000	0.000
120	A	209	LYS	1	0.866	0.929	31.294	9.197	9.197	0.000	0.000	0.000	0.000
121	A	210	ILE	0	-0.006	0.008	26.673	-0.336	-0.336	0.000	0.000	0.000	0.000
122	A	211	HIS	0	0.047	0.015	23.580	0.072	0.072	0.000	0.000	0.000	0.000
123	A	212	GLU	-1	-0.818	-0.913	26.410	-10.493	-10.493	0.000	0.000	0.000	0.000
124	A	213	ASP	-1	-0.747	-0.885	22.510	-13.202	-13.202	0.000	0.000	0.000	0.000
125	A	214	ILE	0	-0.035	-0.002	22.258	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	215	LYS	1	0.883	0.951	24.261	10.152	10.152	0.000	0.000	0.000	0.000
127	A	216	LYS	1	0.839	0.946	25.750	12.329	12.329	0.000	0.000	0.000	0.000
128	A	217	GLN	0	0.008	0.021	20.806	-0.568	-0.568	0.000	0.000	0.000	0.000
129	A	218	LEU	0	0.049	0.018	24.294	0.071	0.071	0.000	0.000	0.000	0.000
130	A	219	SER	0	-0.021	-0.025	26.705	0.243	0.243	0.000	0.000	0.000	0.000
131	A	220	CYS	0	-0.044	-0.024	25.795	0.282	0.282	0.000	0.000	0.000	0.000
132	A	221	SER	0	-0.052	-0.043	25.705	0.101	0.101	0.000	0.000	0.000	0.000
133	A	222	LEU	0	-0.001	-0.005	27.449	0.209	0.209	0.000	0.000	0.000	0.000
134	A	223	ILE	0	-0.012	0.002	30.441	0.375	0.375	0.000	0.000	0.000	0.000
135	A	224	MET	0	-0.009	0.010	29.973	0.204	0.204	0.000	0.000	0.000	0.000
136	A	225	LYS	1	0.894	0.953	32.004	8.919	8.919	0.000	0.000	0.000	0.000
137	A	226	LYS	1	0.811	0.908	35.079	8.812	8.812	0.000	0.000	0.000	0.000
138	A	227	ILE	0	0.019	0.018	33.416	0.172	0.172	0.000	0.000	0.000	0.000
139	A	228	ASP	-1	-0.909	-0.950	36.523	-7.930	-7.930	0.000	0.000	0.000	0.000
140	A	229	VAL	0	-0.057	-0.026	36.081	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	230	GLU	-1	-0.922	-0.964	35.653	-8.576	-8.576	0.000	0.000	0.000	0.000
142	A	231	MET	0	-0.057	-0.033	30.468	0.008	0.008	0.000	0.000	0.000	0.000
143	A	232	GLU	-1	-0.920	-0.955	30.209	-10.061	-10.061	0.000	0.000	0.000	0.000
144	A	233	ASP	-1	-0.753	-0.850	24.396	-13.065	-13.065	0.000	0.000	0.000	0.000
145	A	234	TYR	0	0.018	0.005	26.794	0.332	0.332	0.000	0.000	0.000	0.000
146	A	235	SER	0	-0.005	-0.042	21.297	-0.347	-0.347	0.000	0.000	0.000	0.000
147	A	236	THR	0	0.026	0.012	21.934	-0.549	-0.549	0.000	0.000	0.000	0.000
148	A	237	TYR	0	-0.020	0.001	22.897	-0.273	-0.273	0.000	0.000	0.000	0.000
149	A	238	CYS	0	0.019	0.025	21.831	0.184	0.184	0.000	0.000	0.000	0.000
150	A	239	PHE	0	0.021	0.006	18.150	-0.535	-0.535	0.000	0.000	0.000	0.000
151	A	240	SER	0	-0.049	-0.016	19.364	-0.531	-0.531	0.000	0.000	0.000	0.000
152	A	241	ALA	0	0.045	0.016	21.736	-0.112	-0.112	0.000	0.000	0.000	0.000
153	A	242	LEU	0	-0.022	-0.016	17.317	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	243	ARG	1	0.871	0.912	15.814	17.531	17.531	0.000	0.000	0.000	0.000
155	A	244	ALA	0	0.004	0.011	18.204	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	245	ILE	0	0.001	-0.002	19.103	0.125	0.125	0.000	0.000	0.000	0.000
157	A	246	GLU	-1	-0.797	-0.884	12.219	-24.011	-24.011	0.000	0.000	0.000	0.000
158	A	247	GLY	0	0.037	0.010	16.924	-0.277	-0.277	0.000	0.000	0.000	0.000
159	A	248	PHE	0	0.005	-0.009	18.889	0.393	0.393	0.000	0.000	0.000	0.000
160	A	249	ILE	0	-0.008	-0.005	17.034	0.355	0.355	0.000	0.000	0.000	0.000
161	A	250	TYR	0	0.035	0.008	11.614	-0.677	-0.677	0.000	0.000	0.000	0.000
162	A	251	GLN	0	0.005	0.015	18.215	0.249	0.249	0.000	0.000	0.000	0.000
163	A	252	ILE	0	0.018	0.002	22.013	0.345	0.345	0.000	0.000	0.000	0.000
164	A	253	LEU	0	-0.044	-0.026	16.272	0.219	0.219	0.000	0.000	0.000	0.000
165	A	254	ASN	0	0.012	-0.001	18.795	-0.292	-0.292	0.000	0.000	0.000	0.000
166	A	255	ASP	-1	-0.935	-0.949	21.271	-11.720	-11.720	0.000	0.000	0.000	0.000
167	A	256	VAL	0	-0.068	-0.033	23.373	0.439	0.439	0.000	0.000	0.000	0.000
168	A	257	CYS	0	-0.069	-0.038	20.821	0.108	0.108	0.000	0.000	0.000	0.000
169	A	258	ASN	0	-0.004	0.003	21.228	-0.549	-0.549	0.000	0.000	0.000	0.000
170	A	259	PRO	0	-0.015	0.009	17.393	0.238	0.238	0.000	0.000	0.000	0.000
171	A	260	SER	0	0.080	0.011	18.486	-0.494	-0.494	0.000	0.000	0.000	0.000
172	A	261	SER	0	-0.074	-0.041	13.640	-0.556	-0.556	0.000	0.000	0.000	0.000
173	A	262	SER	0	0.029	0.024	13.674	-1.282	-1.282	0.000	0.000	0.000	0.000
174	A	263	LYS	1	0.873	0.941	11.088	24.005	24.005	0.000	0.000	0.000	0.000
175	A	264	ASN	0	0.023	-0.006	8.237	1.165	1.165	0.000	0.000	0.000	0.000
176	A	265	LEU	0	0.060	0.035	10.171	0.317	0.317	0.000	0.000	0.000	0.000
177	A	266	GLY	0	0.023	0.016	9.676	1.201	1.201	0.000	0.000	0.000	0.000
178	A	267	GLU	-1	-0.847	-0.901	9.328	-26.853	-26.853	0.000	0.000	0.000	0.000
179	A	268	TYR	0	0.001	0.016	11.675	1.733	1.733	0.000	0.000	0.000	0.000
180	A	269	PHE	0	-0.004	0.002	14.179	1.562	1.562	0.000	0.000	0.000	0.000
181	A	270	THR	0	-0.034	-0.036	14.292	-1.055	-1.055	0.000	0.000	0.000	0.000
182	A	271	GLU	-1	-0.817	-0.883	13.444	-20.470	-20.470	0.000	0.000	0.000	0.000
183	A	272	ASN	0	-0.052	-0.042	17.313	1.409	1.409	0.000	0.000	0.000	0.000
184	A	273	LYS	1	0.928	0.964	20.570	13.499	13.499	0.000	0.000	0.000	0.000
185	A	274	PRO	0	-0.011	0.000	22.802	0.080	0.080	0.000	0.000	0.000	0.000
186	A	275	LYS	1	0.820	0.889	22.482	11.024	11.024	0.000	0.000	0.000	0.000
187	A	276	TYR	0	-0.028	-0.024	13.807	0.220	0.220	0.000	0.000	0.000	0.000
188	A	277	ILE	0	-0.007	-0.004	19.294	0.794	0.794	0.000	0.000	0.000	0.000
189	A	278	ILE	0	0.046	0.014	18.701	-0.993	-0.993	0.000	0.000	0.000	0.000
190	A	279	ARG	1	0.798	0.882	12.506	22.817	22.817	0.000	0.000	0.000	0.000
191	A	280	GLU	-1	-0.850	-0.924	18.390	-12.534	-12.534	0.000	0.000	0.000	0.000
192	A	281	ILE	0	-0.032	-0.016	17.330	0.378	0.378	0.000	0.000	0.000	0.000
193	A	282	HIS	0	0.016	0.006	15.475	0.886	0.886	0.000	0.000	0.000	0.000
194	A	283	GLN	0	-0.069	-0.049	21.053	0.406	0.406	0.000	0.000	0.000	0.000
195	A	284	GLU	-1	-0.928	-0.958	23.890	-11.477	-11.477	0.000	0.000	0.000	0.000
196	A	285	THR	0	-0.042	-0.018	23.779	0.426	0.426	0.000	0.000	0.000	0.000
197	A	286	ILE	0	-0.001	-0.007	20.145	0.168	0.168	0.000	0.000	0.000	0.000
198	A	287	ASN	0	-0.078	-0.034	24.512	0.258	0.258	0.000	0.000	0.000	0.000
199	A	288	GLY	0	0.050	0.014	27.291	0.404	0.404	0.000	0.000	0.000	0.000
200	A	289	GLU	-1	-0.856	-0.935	28.122	-9.837	-9.837	0.000	0.000	0.000	0.000
201	A	290	ILE	0	0.002	0.006	25.723	-0.141	-0.141	0.000	0.000	0.000	0.000
202	A	291	ALA	0	0.052	0.034	23.634	-0.491	-0.491	0.000	0.000	0.000	0.000
203	A	292	GLU	-1	-0.790	-0.859	23.731	-11.562	-11.562	0.000	0.000	0.000	0.000
204	A	293	VAL	0	0.034	0.027	25.031	-0.298	-0.298	0.000	0.000	0.000	0.000
205	A	294	LEU	0	0.008	0.015	19.806	-0.439	-0.439	0.000	0.000	0.000	0.000
206	A	295	CYS	0	-0.020	-0.002	20.485	-0.912	-0.912	0.000	0.000	0.000	0.000
207	A	296	GLU	-1	-0.882	-0.914	21.456	-11.514	-11.514	0.000	0.000	0.000	0.000
208	A	297	CYS	0	-0.036	-0.018	21.190	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	298	TYR	0	0.036	0.019	12.799	-1.035	-1.035	0.000	0.000	0.000	0.000
210	A	299	THR	0	-0.003	-0.030	17.675	-0.761	-0.761	0.000	0.000	0.000	0.000
211	A	300	TYR	0	0.006	0.004	19.666	-0.279	-0.279	0.000	0.000	0.000	0.000
212	A	301	TRP	0	-0.078	-0.042	11.191	-0.431	-0.431	0.000	0.000	0.000	0.000
213	A	302	HIS	0	-0.047	-0.029	12.747	-2.101	-2.101	0.000	0.000	0.000	0.000
214	A	303	GLU	-1	-0.801	-0.892	15.461	-18.914	-18.914	0.000	0.000	0.000	0.000
215	A	304	ASN	0	-0.039	-0.025	17.938	0.444	0.444	0.000	0.000	0.000	0.000
216	A	305	ARG	1	0.838	0.923	9.003	27.406	27.406	0.000	0.000	0.000	0.000
217	A	306	HIS	0	-0.091	-0.054	13.320	-1.641	-1.641	0.000	0.000	0.000	0.000
218	A	307	GLY	0	-0.004	-0.014	14.620	-0.136	-0.136	0.000	0.000	0.000	0.000
219	A	308	LEU	0	-0.035	-0.017	17.051	0.457	0.457	0.000	0.000	0.000	0.000
220	A	309	PHE	0	-0.024	-0.005	12.429	-0.163	-0.163	0.000	0.000	0.000	0.000
221	A	310	HIS	0	0.029	0.042	13.143	-0.328	-0.328	0.000	0.000	0.000	0.000
222	A	311	MET	0	-0.001	-0.003	13.894	1.837	1.837	0.000	0.000	0.000	0.000
223	A	312	LYS	1	0.836	0.919	15.100	16.507	16.507	0.000	0.000	0.000	0.000
224	A	313	PRO	0	0.018	0.002	15.808	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	314	GLY	0	0.016	-0.001	17.207	0.810	0.810	0.000	0.000	0.000	0.000
226	A	315	ILE	0	-0.054	-0.019	19.380	0.857	0.857	0.000	0.000	0.000	0.000
227	A	316	ALA	0	0.007	0.006	19.613	-0.741	-0.741	0.000	0.000	0.000	0.000
228	A	317	ASP	-1	-0.804	-0.903	20.406	-13.080	-13.080	0.000	0.000	0.000	0.000
229	A	318	THR	0	-0.021	-0.014	22.086	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	319	LYS	1	0.797	0.894	23.210	13.458	13.458	0.000	0.000	0.000	0.000
231	A	320	THR	0	-0.030	-0.007	24.084	-0.389	-0.389	0.000	0.000	0.000	0.000
232	A	321	ILE	0	-0.033	-0.018	22.449	0.025	0.025	0.000	0.000	0.000	0.000
233	A	322	ASN	0	0.039	0.009	26.240	0.350	0.350	0.000	0.000	0.000	0.000
234	A	323	LYS	1	0.963	0.991	29.250	8.870	8.870	0.000	0.000	0.000	0.000
235	A	324	LEU	0	0.008	0.000	31.140	-0.062	-0.062	0.000	0.000	0.000	0.000
236	A	325	GLU	-1	-0.917	-0.955	26.141	-11.511	-11.511	0.000	0.000	0.000	0.000
237	A	326	SER	0	0.013	-0.021	26.366	-0.312	-0.312	0.000	0.000	0.000	0.000
238	A	327	ILE	0	-0.041	-0.020	27.407	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	328	ALA	0	0.025	0.022	28.638	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	329	ILE	0	0.017	0.021	22.534	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	330	ILE	0	0.009	-0.006	25.873	-0.207	-0.207	0.000	0.000	0.000	0.000
242	A	331	ASP	-1	-0.813	-0.898	27.251	-9.711	-9.711	0.000	0.000	0.000	0.000
243	A	332	THR	0	-0.039	-0.032	26.476	0.248	0.248	0.000	0.000	0.000	0.000
244	A	333	VAL	0	-0.004	0.001	22.933	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	334	CYS	0	-0.048	-0.019	25.676	0.049	0.049	0.000	0.000	0.000	0.000
246	A	335	GLN	0	0.008	-0.005	28.715	0.304	0.304	0.000	0.000	0.000	0.000
247	A	336	LEU	0	-0.016	-0.003	23.932	0.181	0.181	0.000	0.000	0.000	0.000
248	A	337	ILE	0	0.018	0.020	24.054	0.032	0.032	0.000	0.000	0.000	0.000
249	A	338	ASP	-1	-0.770	-0.870	27.341	-9.165	-9.165	0.000	0.000	0.000	0.000
250	A	339	GLY	0	-0.007	-0.003	30.916	0.272	0.272	0.000	0.000	0.000	0.000
251	A	340	GLY	0	0.025	0.005	28.010	0.172	0.172	0.000	0.000	0.000	0.000
252	A	341	VAL	0	0.005	-0.008	28.795	0.132	0.132	0.000	0.000	0.000	0.000
253	A	342	ALA	0	-0.083	-0.040	30.879	0.311	0.311	0.000	0.000	0.000	0.000
254	A	343	ARG	1	0.705	0.840	29.561	10.627	10.627	0.000	0.000	0.000	0.000
255	A	344	LEU	0	-0.025	-0.003	27.199	0.224	0.224	0.000	0.000	0.000	0.000
256	A	345	LYS	1	0.945	0.984	31.720	8.255	8.255	0.000	0.000	0.000	0.000

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