FMO DATABASE

FMODB ID: 3Q5YL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3368693.742073
FMO2-HF: Nuclear repulsion	3262962.421884
FMO2-HF: Total energy	-105731.320189
FMO2-MP2: Total energy	-106034.861547

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.
-95.317	-87.981	0.165	-3.571	-3.929	-0.006

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 : 0.932 / q_NPA : 0.952

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	-0.083	-0.020	3.759	-3.744	-0.672	-0.040	-1.557	-1.474	0.006
4	A	93	GLU	-1	-0.818	-0.935	6.671	-20.064	-20.064	0.000	0.000	0.000	0.000
5	A	94	TYR	0	-0.058	-0.014	10.428	0.358	0.358	0.000	0.000	0.000	0.000
6	A	95	THR	0	-0.005	-0.015	12.977	0.609	0.609	0.000	0.000	0.000	0.000
7	A	96	ILE	0	0.002	0.001	16.609	0.187	0.187	0.000	0.000	0.000	0.000
8	A	97	PRO	0	0.104	0.032	19.236	0.548	0.548	0.000	0.000	0.000	0.000
9	A	98	LYS	1	0.962	0.974	22.797	10.409	10.409	0.000	0.000	0.000	0.000
10	A	99	PHE	0	0.120	0.053	20.817	-0.207	-0.207	0.000	0.000	0.000	0.000
11	A	100	SER	0	-0.085	-0.064	24.051	0.304	0.304	0.000	0.000	0.000	0.000
12	A	101	ASP	-1	-0.909	-1.001	25.878	-9.923	-9.923	0.000	0.000	0.000	0.000
13	A	102	ASP	-1	-0.889	-0.968	27.122	-9.760	-9.760	0.000	0.000	0.000	0.000
14	A	103	ASP	-1	-0.871	-0.918	27.197	-9.975	-9.975	0.000	0.000	0.000	0.000
15	A	104	ARG	1	0.954	0.993	24.438	11.172	11.172	0.000	0.000	0.000	0.000
16	A	105	ALA	0	0.039	0.012	22.572	-0.395	-0.395	0.000	0.000	0.000	0.000
17	A	106	ASN	0	0.052	0.025	22.862	-0.647	-0.647	0.000	0.000	0.000	0.000
18	A	107	LEU	0	-0.036	0.026	24.320	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	108	PHE	0	-0.051	-0.073	16.092	-0.309	-0.309	0.000	0.000	0.000	0.000
20	A	109	GLU	-1	-0.988	-1.010	20.364	-13.431	-13.431	0.000	0.000	0.000	0.000
21	A	110	PHE	0	0.042	-0.003	21.189	-0.225	-0.225	0.000	0.000	0.000	0.000
22	A	111	LEU	0	0.025	0.091	18.987	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	112	SER	0	-0.045	-0.039	16.981	-0.784	-0.784	0.000	0.000	0.000	0.000
24	A	113	GLU	-1	-0.969	-1.008	18.507	-12.326	-12.326	0.000	0.000	0.000	0.000
25	A	114	GLU	-1	-1.048	-0.960	20.906	-13.323	-13.323	0.000	0.000	0.000	0.000
26	A	115	GLY	0	0.074	-0.016	17.842	-0.386	-0.386	0.000	0.000	0.000	0.000
27	A	116	ILE	0	-0.174	-0.070	14.136	-1.060	-1.060	0.000	0.000	0.000	0.000
28	A	117	THR	0	-0.020	0.000	17.040	0.685	0.685	0.000	0.000	0.000	0.000
29	A	118	ILE	0	0.032	0.006	17.222	-0.952	-0.952	0.000	0.000	0.000	0.000
30	A	119	THR	0	-0.005	-0.008	19.144	0.441	0.441	0.000	0.000	0.000	0.000
31	A	120	GLU	-1	-0.930	-0.959	20.122	-12.051	-12.051	0.000	0.000	0.000	0.000
32	A	121	ASP	-1	-0.902	-0.953	18.823	-13.551	-13.551	0.000	0.000	0.000	0.000
33	A	122	ASN	0	-0.050	-0.032	21.559	0.449	0.449	0.000	0.000	0.000	0.000
34	A	123	ASN	0	-0.044	-0.012	22.107	-0.524	-0.524	0.000	0.000	0.000	0.000
35	A	124	ASN	0	-0.018	-0.018	23.182	0.434	0.434	0.000	0.000	0.000	0.000
36	A	125	ASP	-1	-0.887	-0.934	24.427	-10.311	-10.311	0.000	0.000	0.000	0.000
37	A	126	PRO	0	-0.029	-0.010	24.877	-0.391	-0.391	0.000	0.000	0.000	0.000
38	A	127	ASN	0	0.004	0.001	25.596	0.591	0.591	0.000	0.000	0.000	0.000
39	A	128	CYS	0	-0.043	-0.004	21.971	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	129	LYS	1	0.959	0.983	25.102	10.182	10.182	0.000	0.000	0.000	0.000
41	A	130	HIS	0	0.073	0.019	23.766	0.086	0.086	0.000	0.000	0.000	0.000
42	A	131	GLN	0	0.040	0.021	17.983	-0.180	-0.180	0.000	0.000	0.000	0.000
43	A	132	TYR	0	0.064	0.021	18.597	0.465	0.465	0.000	0.000	0.000	0.000
44	A	133	ILE	0	-0.057	-0.025	14.323	-0.997	-0.997	0.000	0.000	0.000	0.000
45	A	134	MET	0	0.019	0.008	13.239	0.503	0.503	0.000	0.000	0.000	0.000
46	A	135	THR	0	0.001	-0.006	12.875	-1.445	-1.445	0.000	0.000	0.000	0.000
47	A	136	THR	0	-0.003	-0.013	11.990	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	137	SER	0	0.048	0.023	13.899	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	138	ASN	0	-0.019	-0.013	10.243	1.421	1.421	0.000	0.000	0.000	0.000
50	A	139	GLY	0	0.039	0.031	10.290	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	140	ASP	-1	-0.893	-0.939	8.242	-29.952	-29.952	0.000	0.000	0.000	0.000
52	A	141	ARG	1	0.955	0.967	8.798	21.142	21.142	0.000	0.000	0.000	0.000
53	A	142	VAL	0	-0.006	0.003	9.458	-1.669	-1.669	0.000	0.000	0.000	0.000
54	A	143	ARG	1	0.900	0.951	11.815	19.079	19.079	0.000	0.000	0.000	0.000
55	A	144	ALA	0	0.079	0.056	14.826	0.151	0.151	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.885	0.927	17.930	12.299	12.299	0.000	0.000	0.000	0.000
57	A	146	ILE	0	-0.002	-0.007	20.346	0.043	0.043	0.000	0.000	0.000	0.000
58	A	147	TYR	0	0.019	0.021	23.630	0.379	0.379	0.000	0.000	0.000	0.000
59	A	148	LYS	1	0.896	0.962	25.478	10.048	10.048	0.000	0.000	0.000	0.000
60	A	149	ARG	1	0.861	0.907	26.608	10.904	10.904	0.000	0.000	0.000	0.000
61	A	150	GLY	0	-0.030	-0.057	24.228	0.076	0.076	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.066	0.045	22.088	-0.354	-0.354	0.000	0.000	0.000	0.000
63	A	152	ILE	0	0.006	0.005	18.172	0.372	0.372	0.000	0.000	0.000	0.000
64	A	153	GLN	0	-0.005	0.020	14.907	-1.100	-1.100	0.000	0.000	0.000	0.000
65	A	154	PHE	0	0.007	0.015	12.170	0.302	0.302	0.000	0.000	0.000	0.000
66	A	155	GLN	0	0.006	-0.015	10.121	-1.006	-1.006	0.000	0.000	0.000	0.000
67	A	156	GLY	0	0.000	0.011	8.079	1.761	1.761	0.000	0.000	0.000	0.000
68	A	157	LYS	1	0.782	0.895	3.981	28.028	28.169	-0.001	-0.025	-0.115	0.000
69	A	158	TYR	0	0.041	0.006	3.024	-10.942	-8.002	0.081	-1.764	-1.257	-0.011
70	A	159	LEU	0	0.026	-0.013	3.113	0.052	1.156	0.126	-0.223	-1.007	-0.001
71	A	160	GLN	0	0.032	0.060	5.217	1.261	1.340	-0.001	-0.002	-0.076	0.000
72	A	161	ILE	0	0.122	0.019	8.575	1.678	1.678	0.000	0.000	0.000	0.000
73	A	162	ALA	0	0.160	0.161	7.465	2.073	2.073	0.000	0.000	0.000	0.000
74	A	163	SER	0	-0.056	-0.046	9.575	1.924	1.924	0.000	0.000	0.000	0.000
75	A	164	LEU	0	0.083	0.054	11.622	1.408	1.408	0.000	0.000	0.000	0.000
76	A	165	ILE	0	-0.232	-0.168	11.904	-0.551	-0.551	0.000	0.000	0.000	0.000
77	A	166	ASN	0	-0.017	-0.026	13.598	2.220	2.220	0.000	0.000	0.000	0.000
78	A	167	ASP	-1	-0.825	-0.907	15.382	-18.779	-18.779	0.000	0.000	0.000	0.000
79	A	168	PHE	0	0.029	0.046	17.677	1.248	1.248	0.000	0.000	0.000	0.000
80	A	169	MET	0	-0.073	-0.024	17.720	1.088	1.088	0.000	0.000	0.000	0.000
81	A	170	CYS	0	-0.072	-0.034	18.843	0.541	0.541	0.000	0.000	0.000	0.000
82	A	171	SER	0	0.075	0.019	21.760	0.715	0.715	0.000	0.000	0.000	0.000
83	A	172	ILE	0	-0.142	-0.059	22.706	0.651	0.651	0.000	0.000	0.000	0.000
84	A	173	LEU	0	-0.026	0.002	23.959	0.525	0.525	0.000	0.000	0.000	0.000
85	A	174	ASN	0	0.010	-0.001	26.064	0.421	0.421	0.000	0.000	0.000	0.000
86	A	175	MET	0	0.051	0.013	29.654	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	176	LYS	1	0.973	0.990	31.529	8.721	8.721	0.000	0.000	0.000	0.000
88	A	177	GLU	-1	-0.841	-0.917	29.423	-10.600	-10.600	0.000	0.000	0.000	0.000
89	A	178	ILE	0	-0.015	-0.022	28.710	0.091	0.091	0.000	0.000	0.000	0.000
90	A	179	VAL	0	0.814	-0.672	31.761	-0.414	-0.414	0.000	0.000	0.000	0.000
91	A	180	GLU	-1	-2.034	-1.542	35.122	-8.444	-8.444	0.000	0.000	0.000	0.000
92	A	181	GLN	0	0.004	-0.018	30.652	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	182	LYS	1	0.927	0.952	29.434	10.562	10.562	0.000	0.000	0.000	0.000
94	A	183	ASN	0	0.160	0.128	34.601	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	184	LYS	1	0.992	0.991	36.274	8.476	8.476	0.000	0.000	0.000	0.000
96	A	185	GLU	-1	-0.944	-1.006	31.319	-10.217	-10.217	0.000	0.000	0.000	0.000
97	A	186	PHE	0	-0.326	-0.134	32.991	0.087	0.087	0.000	0.000	0.000	0.000
98	A	187	ASN	0	0.059	0.032	38.253	0.067	0.067	0.000	0.000	0.000	0.000
99	A	188	VAL	0	-0.031	-0.010	39.100	0.135	0.135	0.000	0.000	0.000	0.000
100	A	189	ASP	-1	-0.908	-0.953	40.276	-7.619	-7.619	0.000	0.000	0.000	0.000
101	A	190	ILE	0	0.004	-0.025	36.217	0.040	0.040	0.000	0.000	0.000	0.000
102	A	191	LYS	1	1.010	1.010	40.126	7.183	7.183	0.000	0.000	0.000	0.000
103	A	192	LYN	0	0.365	1.349	33.619	0.259	0.259	0.000	0.000	0.000	0.000
104	A	193	GLU	-1	-0.795	-0.896	37.388	-7.890	-7.890	0.000	0.000	0.000	0.000
105	A	194	THR	0	-0.521	-0.277	38.801	-0.214	-0.214	0.000	0.000	0.000	0.000
106	A	195	ILE	0	0.280	0.165	33.177	0.125	0.125	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.808	-0.890	35.115	-8.848	-8.848	0.000	0.000	0.000	0.000
108	A	197	SER	0	-0.258	-0.105	36.409	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	198	GLU	-1	-0.581	-0.911	34.752	-9.086	-9.086	0.000	0.000	0.000	0.000
110	A	199	LEU	0	-0.027	0.077	30.418	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	200	HIS	1	0.784	0.913	33.846	8.318	8.318	0.000	0.000	0.000	0.000
112	A	201	SER	0	-0.345	-0.222	36.217	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	202	LYS	1	0.943	0.936	31.454	9.941	9.941	0.000	0.000	0.000	0.000
114	A	203	LEU	0	-0.026	-0.002	28.940	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	204	PRO	0	-0.093	-0.020	33.345	0.106	0.106	0.000	0.000	0.000	0.000
116	A	205	LYS	1	0.866	0.892	35.231	8.541	8.541	0.000	0.000	0.000	0.000
117	A	206	SER	0	0.008	0.011	30.427	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	207	ILE	0	0.014	0.002	31.398	-0.192	-0.192	0.000	0.000	0.000	0.000
119	A	208	ASP	-1	-0.904	-0.963	32.362	-9.098	-9.098	0.000	0.000	0.000	0.000
120	A	209	LYS	1	0.868	0.934	31.380	9.159	9.159	0.000	0.000	0.000	0.000
121	A	210	ILE	0	0.002	0.024	26.644	-0.305	-0.305	0.000	0.000	0.000	0.000
122	A	211	HIS	0	0.044	0.007	22.810	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	212	GLU	-1	-0.868	-0.957	26.448	-10.467	-10.467	0.000	0.000	0.000	0.000
124	A	213	ASP	-1	-0.856	-0.930	21.991	-13.837	-13.837	0.000	0.000	0.000	0.000
125	A	214	ILE	0	-0.029	-0.019	22.248	-0.213	-0.213	0.000	0.000	0.000	0.000
126	A	215	LYS	1	0.875	0.964	24.149	10.343	10.343	0.000	0.000	0.000	0.000
127	A	216	LYS	1	0.949	0.986	25.451	11.852	11.852	0.000	0.000	0.000	0.000
128	A	217	GLN	0	0.041	0.026	20.757	0.238	0.238	0.000	0.000	0.000	0.000
129	A	218	LEU	0	0.062	0.023	24.201	0.128	0.128	0.000	0.000	0.000	0.000
130	A	219	SER	0	-0.059	-0.008	26.468	0.338	0.338	0.000	0.000	0.000	0.000
131	A	220	CYS	0	-0.014	-0.018	25.526	0.259	0.259	0.000	0.000	0.000	0.000
132	A	221	SER	0	-0.065	-0.067	25.351	0.165	0.165	0.000	0.000	0.000	0.000
133	A	222	LEU	0	0.017	0.001	27.082	0.195	0.195	0.000	0.000	0.000	0.000
134	A	223	ILE	0	-0.023	-0.002	29.636	0.400	0.400	0.000	0.000	0.000	0.000
135	A	224	MET	0	-0.012	-0.001	30.035	0.283	0.283	0.000	0.000	0.000	0.000
136	A	225	LYS	1	0.881	0.956	32.089	8.790	8.790	0.000	0.000	0.000	0.000
137	A	226	LYS	1	0.889	0.939	35.007	8.705	8.705	0.000	0.000	0.000	0.000
138	A	227	ILE	0	-0.033	-0.001	33.495	0.240	0.240	0.000	0.000	0.000	0.000
139	A	228	ASP	-1	-0.899	-0.945	36.686	-7.845	-7.845	0.000	0.000	0.000	0.000
140	A	229	VAL	0	-0.116	-0.036	35.923	0.037	0.037	0.000	0.000	0.000	0.000
141	A	230	GLU	-1	-0.924	-0.971	36.142	-8.378	-8.378	0.000	0.000	0.000	0.000
142	A	231	MET	0	-0.053	-0.049	31.713	-0.110	-0.110	0.000	0.000	0.000	0.000
143	A	232	GLU	-1	-0.923	-0.947	30.418	-10.029	-10.029	0.000	0.000	0.000	0.000
144	A	233	ASP	-1	-0.749	-0.828	25.130	-12.844	-12.844	0.000	0.000	0.000	0.000
145	A	234	TYR	0	-0.026	-0.017	27.108	0.191	0.191	0.000	0.000	0.000	0.000
146	A	235	SER	0	0.021	0.010	21.526	-0.326	-0.326	0.000	0.000	0.000	0.000
147	A	236	THR	0	0.032	0.008	22.015	-0.522	-0.522	0.000	0.000	0.000	0.000
148	A	237	TYR	0	-0.025	-0.020	22.717	-0.323	-0.323	0.000	0.000	0.000	0.000
149	A	238	CYS	0	0.025	0.020	21.420	0.166	0.166	0.000	0.000	0.000	0.000
150	A	239	PHE	0	0.001	0.014	18.135	-0.567	-0.567	0.000	0.000	0.000	0.000
151	A	240	SER	0	-0.010	-0.001	19.228	-0.543	-0.543	0.000	0.000	0.000	0.000
152	A	241	ALA	0	0.005	0.009	21.478	-0.127	-0.127	0.000	0.000	0.000	0.000
153	A	242	LEU	0	-0.021	-0.028	16.320	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	243	ARG	1	0.941	0.980	16.715	17.173	17.173	0.000	0.000	0.000	0.000
155	A	244	ALA	0	0.014	0.017	18.265	-0.177	-0.177	0.000	0.000	0.000	0.000
156	A	245	ILE	0	-0.020	-0.013	18.504	0.017	0.017	0.000	0.000	0.000	0.000
157	A	246	GLU	-1	-0.968	-0.976	12.701	-23.070	-23.070	0.000	0.000	0.000	0.000
158	A	247	GLY	0	0.046	0.017	17.106	-0.293	-0.293	0.000	0.000	0.000	0.000
159	A	248	PHE	0	-0.032	-0.029	18.778	0.373	0.373	0.000	0.000	0.000	0.000
160	A	249	ILE	0	0.000	-0.011	16.715	0.307	0.307	0.000	0.000	0.000	0.000
161	A	250	TYR	0	0.055	0.026	11.762	-0.318	-0.318	0.000	0.000	0.000	0.000
162	A	251	GLN	0	0.030	0.029	18.090	0.958	0.958	0.000	0.000	0.000	0.000
163	A	252	ILE	0	0.038	0.014	21.596	0.438	0.438	0.000	0.000	0.000	0.000
164	A	253	LEU	0	-0.065	-0.030	16.005	0.145	0.145	0.000	0.000	0.000	0.000
165	A	254	ASN	0	-0.064	-0.021	18.483	-0.474	-0.474	0.000	0.000	0.000	0.000
166	A	255	ASP	-1	-0.947	-0.970	20.663	-11.988	-11.988	0.000	0.000	0.000	0.000
167	A	256	VAL	0	-0.081	-0.040	22.691	0.357	0.357	0.000	0.000	0.000	0.000
168	A	257	CYS	0	-0.064	-0.040	19.978	0.394	0.394	0.000	0.000	0.000	0.000
169	A	258	ASN	0	0.055	0.039	20.462	-1.098	-1.098	0.000	0.000	0.000	0.000
170	A	259	PRO	0	-0.063	-0.012	17.064	0.204	0.204	0.000	0.000	0.000	0.000
171	A	260	SER	0	0.078	0.011	18.305	-0.167	-0.167	0.000	0.000	0.000	0.000
172	A	261	SER	0	-0.066	-0.037	12.781	-0.794	-0.794	0.000	0.000	0.000	0.000
173	A	262	SER	0	-0.063	-0.030	12.749	-1.365	-1.365	0.000	0.000	0.000	0.000
174	A	263	LYS	1	0.996	1.015	9.763	23.812	23.812	0.000	0.000	0.000	0.000
175	A	264	ASN	0	0.060	0.015	5.909	3.244	3.244	0.000	0.000	0.000	0.000
176	A	265	LEU	0	0.061	0.043	9.530	0.560	0.560	0.000	0.000	0.000	0.000
177	A	266	GLY	0	-0.016	-0.001	9.624	1.345	1.345	0.000	0.000	0.000	0.000
178	A	267	GLU	-1	-0.921	-0.964	8.573	-31.164	-31.164	0.000	0.000	0.000	0.000
179	A	268	TYR	0	0.053	0.039	11.075	1.564	1.564	0.000	0.000	0.000	0.000
180	A	269	PHE	0	-0.045	-0.026	13.560	1.714	1.714	0.000	0.000	0.000	0.000
181	A	270	THR	0	-0.026	-0.040	13.873	-0.963	-0.963	0.000	0.000	0.000	0.000
182	A	271	GLU	-1	-0.808	-0.862	12.958	-20.515	-20.515	0.000	0.000	0.000	0.000
183	A	272	ASN	0	-0.112	-0.079	17.046	1.502	1.502	0.000	0.000	0.000	0.000
184	A	273	LYS	1	0.976	0.983	20.325	14.040	14.040	0.000	0.000	0.000	0.000
185	A	274	PRO	0	-0.077	-0.038	22.436	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	275	LYS	1	1.002	1.012	21.695	11.325	11.325	0.000	0.000	0.000	0.000
187	A	276	TYR	0	0.007	0.009	14.368	-0.160	-0.160	0.000	0.000	0.000	0.000
188	A	277	ILE	0	-0.020	-0.019	18.843	0.683	0.683	0.000	0.000	0.000	0.000
189	A	278	ILE	0	0.040	0.024	18.238	-0.962	-0.962	0.000	0.000	0.000	0.000
190	A	279	ARG	1	0.830	0.901	11.985	22.645	22.645	0.000	0.000	0.000	0.000
191	A	280	GLU	-1	-0.809	-0.923	17.802	-12.653	-12.653	0.000	0.000	0.000	0.000
192	A	281	ILE	0	-0.054	-0.027	16.613	0.345	0.345	0.000	0.000	0.000	0.000
193	A	282	HIS	0	0.029	0.004	15.183	0.926	0.926	0.000	0.000	0.000	0.000
194	A	283	GLN	0	-0.085	-0.030	20.286	0.211	0.211	0.000	0.000	0.000	0.000
195	A	284	GLU	-1	-0.914	-1.004	23.198	-12.177	-12.177	0.000	0.000	0.000	0.000
196	A	285	THR	0	0.012	0.038	22.646	0.411	0.411	0.000	0.000	0.000	0.000
197	A	286	ILE	0	-0.049	-0.021	19.263	0.198	0.198	0.000	0.000	0.000	0.000
198	A	287	ASN	0	-0.102	-0.045	23.806	0.525	0.525	0.000	0.000	0.000	0.000
199	A	288	GLY	0	0.086	-0.003	26.012	0.408	0.408	0.000	0.000	0.000	0.000
200	A	289	GLU	-1	-0.929	-0.968	28.023	-9.507	-9.507	0.000	0.000	0.000	0.000
201	A	290	ILE	0	-0.029	0.034	24.964	-0.158	-0.158	0.000	0.000	0.000	0.000
202	A	291	ALA	0	0.046	0.020	23.246	-0.459	-0.459	0.000	0.000	0.000	0.000
203	A	292	GLU	-1	-0.879	-0.913	23.400	-11.362	-11.362	0.000	0.000	0.000	0.000
204	A	293	VAL	0	0.032	0.023	24.578	-0.228	-0.228	0.000	0.000	0.000	0.000
205	A	294	LEU	0	0.015	0.005	19.138	-0.400	-0.400	0.000	0.000	0.000	0.000
206	A	295	CYS	0	-0.048	-0.038	20.275	-0.817	-0.817	0.000	0.000	0.000	0.000
207	A	296	GLU	-1	-0.988	-0.992	21.358	-11.667	-11.667	0.000	0.000	0.000	0.000
208	A	297	CYS	0	-0.019	-0.012	20.939	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	298	TYR	0	0.032	0.018	12.439	-1.059	-1.059	0.000	0.000	0.000	0.000
210	A	299	THR	0	-0.003	-0.008	17.452	-0.797	-0.797	0.000	0.000	0.000	0.000
211	A	300	TYR	0	0.013	0.008	19.152	-0.229	-0.229	0.000	0.000	0.000	0.000
212	A	301	TRP	0	0.026	0.017	10.929	-0.576	-0.576	0.000	0.000	0.000	0.000
213	A	302	HIS	0	-0.025	-0.016	12.102	-2.192	-2.192	0.000	0.000	0.000	0.000
214	A	303	GLU	-1	-0.880	-0.952	14.878	-18.463	-18.463	0.000	0.000	0.000	0.000
215	A	304	ASN	0	0.004	0.001	17.449	0.456	0.456	0.000	0.000	0.000	0.000
216	A	305	ARG	1	0.939	0.981	7.582	30.458	30.458	0.000	0.000	0.000	0.000
217	A	306	HIS	0	-0.030	-0.028	13.059	-1.266	-1.266	0.000	0.000	0.000	0.000
218	A	307	GLY	0	-0.082	-0.044	14.626	0.145	0.145	0.000	0.000	0.000	0.000
219	A	308	LEU	0	-0.022	-0.019	16.945	0.399	0.399	0.000	0.000	0.000	0.000
220	A	309	PHE	0	-0.027	-0.012	12.484	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	310	HIS	0	-0.055	0.008	13.237	-0.518	-0.518	0.000	0.000	0.000	0.000
222	A	311	MET	0	0.021	0.007	13.957	1.464	1.464	0.000	0.000	0.000	0.000
223	A	312	LYS	1	0.922	0.964	15.383	14.362	14.362	0.000	0.000	0.000	0.000
224	A	313	PRO	0	0.014	0.010	16.381	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	314	GLY	0	0.021	-0.011	17.870	0.702	0.702	0.000	0.000	0.000	0.000
226	A	315	ILE	0	-0.060	-0.030	20.062	0.834	0.834	0.000	0.000	0.000	0.000
227	A	316	ALA	0	0.005	-0.001	20.580	-0.569	-0.569	0.000	0.000	0.000	0.000
228	A	317	ASP	-1	-0.871	-0.943	20.747	-13.480	-13.480	0.000	0.000	0.000	0.000
229	A	318	THR	0	-0.008	-0.004	22.672	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	319	LYS	1	0.842	0.939	23.425	13.388	13.388	0.000	0.000	0.000	0.000
231	A	320	THR	0	-0.010	-0.050	24.505	-0.318	-0.318	0.000	0.000	0.000	0.000
232	A	321	ILE	0	-0.027	-0.014	22.745	0.015	0.015	0.000	0.000	0.000	0.000
233	A	322	ASN	0	0.054	0.021	26.266	0.342	0.342	0.000	0.000	0.000	0.000
234	A	323	LYS	1	1.088	1.036	28.900	8.841	8.841	0.000	0.000	0.000	0.000
235	A	324	LEU	0	-0.007	0.001	30.685	-0.106	-0.106	0.000	0.000	0.000	0.000
236	A	325	GLU	-1	-0.956	-0.964	25.743	-11.861	-11.861	0.000	0.000	0.000	0.000
237	A	326	SER	0	-0.002	-0.037	26.280	-0.265	-0.265	0.000	0.000	0.000	0.000
238	A	327	ILE	0	-0.006	-0.006	27.319	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	328	ALA	0	0.046	0.038	28.061	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	329	ILE	0	0.055	0.090	22.328	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	330	ILE	0	-0.023	-0.008	25.574	-0.181	-0.181	0.000	0.000	0.000	0.000
242	A	331	ASP	-1	-0.864	-0.955	26.846	-9.900	-9.900	0.000	0.000	0.000	0.000
243	A	332	THR	0	-0.121	-0.125	26.035	0.236	0.236	0.000	0.000	0.000	0.000
244	A	333	VAL	0	0.006	0.000	22.806	-0.097	-0.097	0.000	0.000	0.000	0.000
245	A	334	CYS	0	-0.028	-0.002	25.544	0.041	0.041	0.000	0.000	0.000	0.000
246	A	335	GLN	0	0.009	0.006	28.370	0.359	0.359	0.000	0.000	0.000	0.000
247	A	336	LEU	0	-0.009	0.017	23.570	0.140	0.140	0.000	0.000	0.000	0.000
248	A	337	ILE	0	0.020	0.014	24.066	0.058	0.058	0.000	0.000	0.000	0.000
249	A	338	ASP	-1	-0.735	-0.875	27.035	-9.303	-9.303	0.000	0.000	0.000	0.000
250	A	339	GLY	0	0.008	-0.008	30.376	0.268	0.268	0.000	0.000	0.000	0.000
251	A	340	GLY	0	-0.017	-0.019	27.716	0.166	0.166	0.000	0.000	0.000	0.000
252	A	341	VAL	0	0.007	-0.003	28.612	0.150	0.150	0.000	0.000	0.000	0.000
253	A	342	ALA	0	-0.063	-0.029	30.489	0.280	0.280	0.000	0.000	0.000	0.000
254	A	343	ARG	1	0.813	0.905	29.273	10.733	10.733	0.000	0.000	0.000	0.000
255	A	344	LEU	0	-0.018	0.010	27.043	0.115	0.115	0.000	0.000	0.000	0.000
256	A	345	LYS	1	0.950	0.988	31.601	8.207	8.207	0.000	0.000	0.000	0.000

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