FMO DATABASE

FMODB ID: YZR72

Calculation Name: 5HST-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HST

Chain ID: A

ChEMBL ID:

UniProt ID: Q1RS66

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3748592.260074
FMO2-HF: Nuclear repulsion	3641804.568319
FMO2-HF: Total energy	-106787.691755
FMO2-MP2: Total energy	-107100.252102

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:20:ALA)

Summations of interaction energy for fragment #1(A:20:ALA)

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.
0.893	2.788	-0.017	-0.961	-0.917	0.004

Interaction energy analysis for fragmet #1(A:20:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.014

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	22	LEU	0	-0.013	-0.007	3.821	-0.527	1.368	-0.017	-0.961	-0.917	0.004
4	A	23	PHE	0	-0.040	-0.029	6.282	0.597	0.597	0.000	0.000	0.000	0.000
5	A	24	ASP	-1	-0.900	-0.945	5.047	-0.774	-0.774	0.000	0.000	0.000	0.000
6	A	25	PHE	0	-0.038	-0.023	6.969	0.250	0.250	0.000	0.000	0.000	0.000
7	A	26	SER	0	0.013	0.012	10.596	0.090	0.090	0.000	0.000	0.000	0.000
8	A	27	ALA	0	-0.015	-0.001	13.140	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	28	GLY	0	0.016	-0.004	15.524	0.036	0.036	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.867	-0.934	19.236	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	30	CYS	0	-0.045	-0.015	19.761	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.771	0.883	21.798	0.101	0.101	0.000	0.000	0.000	0.000
13	A	32	PHE	0	-0.018	-0.014	17.785	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	33	TYR	0	0.011	-0.003	23.830	0.009	0.009	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.882	0.944	25.994	0.004	0.004	0.000	0.000	0.000	0.000
16	A	35	THR	0	0.022	0.017	28.118	0.001	0.001	0.000	0.000	0.000	0.000
17	A	36	LEU	0	-0.017	-0.006	30.365	0.003	0.003	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.071	0.039	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	38	ASP	-1	-0.822	-0.903	35.730	0.003	0.003	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.036	-0.038	36.335	0.003	0.003	0.000	0.000	0.000	0.000
21	A	40	GLU	-1	-0.869	-0.906	30.575	0.015	0.015	0.000	0.000	0.000	0.000
22	A	41	TYR	0	-0.013	-0.038	29.992	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	42	TYR	0	-0.060	-0.057	30.242	0.000	0.000	0.000	0.000	0.000	0.000
24	A	43	VAL	0	-0.001	-0.004	34.294	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.936	0.970	36.687	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.872	-0.909	38.579	0.030	0.030	0.000	0.000	0.000	0.000
27	A	46	HIS	0	-0.001	-0.001	37.886	0.006	0.006	0.000	0.000	0.000	0.000
28	A	47	VAL	0	0.009	0.008	39.959	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	48	VAL	0	0.001	-0.007	41.499	0.002	0.002	0.000	0.000	0.000	0.000
30	A	49	HIS	0	-0.006	-0.005	44.518	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.869	-0.942	47.861	0.006	0.006	0.000	0.000	0.000	0.000
32	A	51	LYS	1	0.793	0.902	44.470	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	52	THR	0	0.018	0.033	40.518	0.002	0.002	0.000	0.000	0.000	0.000
34	A	53	VAL	0	-0.038	-0.025	38.964	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	54	LEU	0	0.003	0.006	31.320	0.003	0.003	0.000	0.000	0.000	0.000
36	A	55	PRO	0	0.019	0.021	33.755	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.052	0.017	33.009	0.000	0.000	0.000	0.000	0.000	0.000
38	A	57	ALA	0	0.046	0.010	31.021	0.001	0.001	0.000	0.000	0.000	0.000
39	A	58	ALA	0	0.016	-0.006	29.169	0.006	0.006	0.000	0.000	0.000	0.000
40	A	59	ILE	0	-0.018	-0.007	27.883	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.009	0.011	25.852	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	61	GLU	-1	-0.680	-0.816	22.648	0.127	0.127	0.000	0.000	0.000	0.000
43	A	62	ALA	0	-0.023	-0.005	22.919	0.001	0.001	0.000	0.000	0.000	0.000
44	A	63	ALA	0	-0.003	-0.003	22.549	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.780	0.866	17.629	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	65	GLU	-1	-0.939	-0.971	18.569	0.074	0.074	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.040	-0.021	17.676	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	67	GLY	0	0.012	-0.002	17.444	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.823	-0.914	14.090	0.231	0.231	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.873	0.946	12.797	0.103	0.103	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.069	-0.028	13.073	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	71	TYR	0	0.013	-0.011	12.805	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	72	GLY	0	0.002	0.020	9.099	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.915	0.945	7.798	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	74	SER	0	0.031	0.021	11.089	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	75	VAL	0	-0.023	-0.015	14.012	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	76	ILE	0	0.018	0.012	17.236	0.009	0.009	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.818	0.888	19.625	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	78	LEU	0	-0.014	0.010	22.135	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	79	SER	0	-0.015	-0.009	24.798	0.000	0.000	0.000	0.000	0.000	0.000
61	A	80	GLN	0	-0.039	-0.031	27.710	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.014	0.001	28.394	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	82	VAL	0	-0.017	-0.008	31.011	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	TRP	0	-0.033	-0.024	31.632	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	84	ALA	0	-0.016	0.005	35.567	0.000	0.000	0.000	0.000	0.000	0.000
66	A	85	VAL	0	-0.004	-0.013	38.338	0.003	0.003	0.000	0.000	0.000	0.000
67	A	86	PRO	0	0.011	-0.001	37.693	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	87	ILE	0	0.000	0.010	33.582	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	88	THR	0	0.001	-0.013	37.772	0.002	0.002	0.000	0.000	0.000	0.000
70	A	89	VAL	0	-0.015	-0.012	35.846	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.846	-0.898	39.177	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.914	0.946	40.651	0.007	0.007	0.000	0.000	0.000	0.000
73	A	92	GLU	-1	-0.940	-0.980	35.518	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.855	0.918	35.741	0.008	0.008	0.000	0.000	0.000	0.000
75	A	94	THR	0	-0.035	-0.009	31.079	0.002	0.002	0.000	0.000	0.000	0.000
76	A	95	ILE	0	-0.016	-0.004	28.499	0.001	0.001	0.000	0.000	0.000	0.000
77	A	96	MET	0	-0.039	-0.020	28.188	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	97	ILE	0	0.014	0.003	24.106	0.008	0.008	0.000	0.000	0.000	0.000
79	A	98	ASP	-1	-0.780	-0.908	24.681	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.003	0.005	18.960	0.015	0.015	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.026	-0.021	22.351	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	101	PRO	0	0.000	0.008	19.246	0.015	0.015	0.000	0.000	0.000	0.000
83	A	102	ASN	0	-0.025	-0.012	20.521	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	103	GLN	0	-0.036	-0.039	19.827	0.005	0.005	0.000	0.000	0.000	0.000
85	A	104	LYS	1	0.951	0.979	12.134	-0.191	-0.191	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.856	-0.912	16.516	0.089	0.089	0.000	0.000	0.000	0.000
87	A	106	GLY	0	0.031	0.014	19.142	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.932	0.974	21.028	0.035	0.035	0.000	0.000	0.000	0.000
89	A	108	PHE	0	0.021	0.013	23.738	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	109	VAL	0	-0.006	-0.009	25.435	0.007	0.007	0.000	0.000	0.000	0.000
91	A	110	VAL	0	0.006	0.013	27.876	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	111	LYS	1	0.836	0.917	30.080	0.032	0.032	0.000	0.000	0.000	0.000
93	A	112	THR	0	0.040	0.025	32.103	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	ASP	-1	-0.903	-0.940	34.737	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	114	MET	0	-0.003	0.005	34.718	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	115	GLN	0	-0.001	-0.001	35.720	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	116	PRO	0	0.023	-0.023	37.377	0.003	0.003	0.000	0.000	0.000	0.000
98	A	117	GLU	-1	-0.974	-0.977	38.410	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	118	ALA	0	-0.031	0.007	37.836	0.003	0.003	0.000	0.000	0.000	0.000
100	A	119	ALA	0	0.035	0.012	38.430	0.000	0.000	0.000	0.000	0.000	0.000
101	A	120	VAL	0	-0.013	-0.008	32.956	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	121	HIS	0	0.002	-0.014	33.672	0.006	0.006	0.000	0.000	0.000	0.000
103	A	122	CYS	0	-0.037	-0.015	30.851	0.007	0.007	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.001	0.004	29.383	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.070	0.040	28.151	0.007	0.007	0.000	0.000	0.000	0.000
106	A	125	ASN	0	-0.049	-0.017	24.799	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	126	ILE	0	-0.004	-0.009	18.871	0.010	0.010	0.000	0.000	0.000	0.000
108	A	127	ILE	0	0.006	0.005	19.637	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	128	THR	0	-0.016	-0.017	14.289	0.015	0.015	0.000	0.000	0.000	0.000
110	A	129	CYS	0	-0.018	0.001	12.939	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	130	GLY	0	-0.033	-0.023	12.392	0.002	0.002	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.950	-0.984	7.857	0.805	0.805	0.000	0.000	0.000	0.000
113	A	132	GLN	0	-0.077	-0.042	10.133	0.079	0.079	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.849	-0.903	12.808	0.288	0.288	0.000	0.000	0.000	0.000
115	A	134	ALA	0	-0.032	-0.018	15.736	0.041	0.041	0.000	0.000	0.000	0.000
116	A	135	SER	0	0.010	0.004	18.445	0.005	0.005	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.083	-0.053	19.998	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	137	THR	0	0.002	-0.001	23.612	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	GLU	-1	-0.784	-0.867	26.110	0.147	0.147	0.000	0.000	0.000	0.000
120	A	139	ARG	1	0.851	0.921	29.424	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	140	PHE	0	-0.001	0.003	32.551	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.006	0.002	35.864	0.007	0.007	0.000	0.000	0.000	0.000
123	A	142	LEU	0	0.045	0.014	37.130	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	143	ASP	-1	-0.877	-0.934	39.968	0.088	0.088	0.000	0.000	0.000	0.000
125	A	144	SER	0	-0.014	-0.017	43.102	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	145	TRP	0	-0.014	-0.002	41.977	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.014	0.003	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	147	THR	0	-0.063	-0.033	45.682	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	148	GLY	0	0.024	0.008	49.254	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	GLN	0	-0.032	0.005	49.091	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	LYS	1	0.824	0.892	50.983	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.878	0.929	51.811	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.055	-0.017	48.086	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	ILE	0	0.007	0.026	48.230	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.035	-0.028	47.771	0.003	0.003	0.000	0.000	0.000	0.000
136	A	155	SER	0	0.024	-0.009	44.122	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	156	ALA	0	0.014	-0.005	46.592	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.843	-0.927	49.470	0.037	0.037	0.000	0.000	0.000	0.000
139	A	158	CYS	0	0.037	0.029	45.337	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	TYR	0	0.012	-0.008	40.730	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.890	0.961	47.258	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.859	-0.933	49.593	0.031	0.031	0.000	0.000	0.000	0.000
143	A	162	PHE	0	-0.003	-0.011	42.756	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.899	0.952	47.728	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.041	-0.004	49.639	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	SER	0	0.013	0.019	48.512	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.015	-0.003	49.140	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	LEU	0	-0.056	-0.026	42.854	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	GLU	-1	-0.925	-0.972	45.631	0.021	0.021	0.000	0.000	0.000	0.000
150	A	169	TYR	0	-0.015	-0.002	39.317	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	GLY	0	0.028	0.003	41.912	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	ALA	0	0.009	-0.010	41.465	0.003	0.003	0.000	0.000	0.000	0.000
153	A	172	SER	0	-0.051	-0.050	36.144	0.004	0.004	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.021	-0.013	34.835	0.005	0.005	0.000	0.000	0.000	0.000
155	A	174	GLN	0	-0.056	-0.007	38.395	0.002	0.002	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.030	0.003	35.554	0.002	0.002	0.000	0.000	0.000	0.000
157	A	176	ILE	0	0.026	0.018	38.662	0.005	0.005	0.000	0.000	0.000	0.000
158	A	177	LYS	1	0.808	0.917	39.241	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	178	GLN	0	0.016	0.004	42.866	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.023	0.027	42.911	0.004	0.004	0.000	0.000	0.000	0.000
161	A	180	PHE	0	-0.016	-0.014	44.475	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.028	0.012	46.054	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	HIS	0	-0.012	-0.028	46.033	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.832	-0.899	49.091	0.040	0.040	0.000	0.000	0.000	0.000
165	A	184	ASN	0	-0.030	-0.022	47.498	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	ALA	0	0.005	0.005	43.405	0.002	0.002	0.000	0.000	0.000	0.000
167	A	186	VAL	0	0.006	0.021	42.977	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	187	LEU	0	0.004	0.010	39.472	0.004	0.004	0.000	0.000	0.000	0.000
169	A	188	ALA	0	0.014	0.015	39.481	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.895	0.953	39.025	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	190	ILE	0	-0.009	-0.010	35.132	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	191	SER	0	-0.046	-0.040	35.786	0.004	0.004	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.006	0.000	30.430	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	193	PRO	0	-0.014	-0.001	34.935	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.930	-0.966	35.285	0.066	0.066	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.090	-0.039	35.361	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	ILE	0	-0.017	-0.001	31.046	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	HIS	0	0.056	0.041	27.491	0.001	0.001	0.000	0.000	0.000	0.000
179	A	198	LYS	1	0.861	0.925	22.854	-0.165	-0.165	0.000	0.000	0.000	0.000
180	A	199	LYS	1	0.985	0.983	23.176	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	200	SER	0	0.015	-0.005	20.175	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	201	GLY	0	0.007	-0.003	18.706	0.022	0.022	0.000	0.000	0.000	0.000
183	A	202	THR	0	0.012	0.020	19.579	0.004	0.004	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.020	0.014	18.796	0.007	0.007	0.000	0.000	0.000	0.000
185	A	204	LEU	0	0.011	-0.004	22.164	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	GLU	-1	-0.777	-0.869	25.364	0.058	0.058	0.000	0.000	0.000	0.000
187	A	206	PRO	0	0.026	0.004	27.630	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	CYS	0	-0.015	-0.011	30.319	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.017	0.002	28.708	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.000	0.001	28.136	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.804	-0.910	31.416	0.043	0.043	0.000	0.000	0.000	0.000
192	A	211	GLY	0	0.042	0.027	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	212	ILE	0	-0.032	-0.017	31.285	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.010	0.002	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	GLN	0	-0.029	0.007	36.733	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	SER	0	-0.035	-0.032	38.144	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	THR	0	-0.024	-0.024	39.042	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	THR	0	0.047	0.029	41.741	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	218	GLY	0	-0.057	-0.013	44.331	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	219	PHE	0	-0.056	-0.030	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	THR	0	-0.027	-0.031	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	SER	0	-0.051	-0.035	47.233	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	222	GLY	0	-0.002	0.014	49.763	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	223	GLN	0	-0.022	-0.018	52.413	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.869	-0.944	55.155	0.030	0.030	0.000	0.000	0.000	0.000
206	A	225	ASP	-1	-0.964	-0.982	57.103	0.021	0.021	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.910	-0.931	52.872	0.023	0.023	0.000	0.000	0.000	0.000
208	A	227	HIS	0	-0.024	-0.014	52.505	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	THR	0	-0.064	-0.049	48.499	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	229	ALA	0	0.012	0.019	45.925	0.002	0.002	0.000	0.000	0.000	0.000
211	A	230	TYR	0	0.009	-0.012	43.587	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	231	LEU	0	0.010	0.001	40.155	0.002	0.002	0.000	0.000	0.000	0.000
213	A	232	PRO	0	-0.015	-0.007	35.615	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.057	0.026	37.702	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.819	-0.900	35.329	0.029	0.029	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.000	0.005	29.561	0.003	0.003	0.000	0.000	0.000	0.000
217	A	236	GLY	0	-0.004	0.016	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	GLU	-1	-0.838	-0.924	27.246	0.110	0.110	0.000	0.000	0.000	0.000
219	A	238	LEU	0	0.001	0.018	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.816	-0.897	24.129	0.164	0.164	0.000	0.000	0.000	0.000
221	A	240	ILE	0	-0.028	-0.027	21.095	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	241	LEU	0	-0.012	0.001	21.712	0.019	0.019	0.000	0.000	0.000	0.000
223	A	242	HIS	0	-0.040	-0.030	21.022	0.023	0.023	0.000	0.000	0.000	0.000
224	A	243	ALA	0	-0.014	0.000	21.170	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	244	PRO	0	0.008	0.012	22.848	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	SER	0	-0.015	-0.027	26.627	0.004	0.004	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.006	-0.008	28.950	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	247	ASN	0	0.005	0.005	30.989	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	248	GLY	0	0.040	0.031	33.051	0.011	0.011	0.000	0.000	0.000	0.000
230	A	249	TYR	0	-0.002	-0.007	34.632	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	250	ALA	0	0.033	0.023	35.108	0.006	0.006	0.000	0.000	0.000	0.000
232	A	251	TYR	0	-0.027	-0.015	36.504	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	252	ILE	0	0.001	-0.001	37.636	0.003	0.003	0.000	0.000	0.000	0.000
234	A	253	THR	0	0.023	-0.003	39.508	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	254	ALA	0	0.027	0.018	40.931	0.001	0.001	0.000	0.000	0.000	0.000
236	A	255	ALA	0	-0.050	-0.028	39.951	0.002	0.002	0.000	0.000	0.000	0.000
237	A	256	ASP	-1	-0.870	-0.936	41.905	0.042	0.042	0.000	0.000	0.000	0.000
238	A	257	GLU	-1	-0.965	-0.987	41.360	0.046	0.046	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.817	0.884	45.153	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	259	GLN	0	-0.007	0.007	47.867	0.001	0.001	0.000	0.000	0.000	0.000
241	A	260	HIS	0	0.017	0.004	47.260	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	261	ASP	-1	-0.807	-0.874	48.514	0.024	0.024	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.828	-0.928	48.077	0.019	0.019	0.000	0.000	0.000	0.000
244	A	263	VAL	0	-0.092	-0.051	42.593	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	LYS	1	0.843	0.936	43.799	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	265	ARG	1	0.844	0.893	38.651	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	266	PHE	0	0.029	0.009	38.945	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	HIS	0	0.016	0.023	36.238	0.004	0.004	0.000	0.000	0.000	0.000
249	A	268	ILE	0	-0.008	-0.011	34.480	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	269	LEU	0	-0.007	0.020	32.680	0.007	0.007	0.000	0.000	0.000	0.000
251	A	270	PHE	0	0.033	0.010	29.797	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	271	MET	0	-0.029	0.004	30.775	0.011	0.011	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.736	-0.871	30.770	0.140	0.140	0.000	0.000	0.000	0.000
254	A	273	GLU	-1	-0.962	-0.989	32.783	0.107	0.107	0.000	0.000	0.000	0.000
255	A	274	ASN	0	-0.035	-0.014	33.411	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	275	GLY	0	0.010	-0.002	34.692	0.001	0.001	0.000	0.000	0.000	0.000
257	A	276	SER	0	-0.030	-0.015	28.159	0.005	0.005	0.000	0.000	0.000	0.000
258	A	277	VAL	0	-0.021	-0.019	29.245	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	278	SER	0	0.013	0.015	26.228	0.010	0.010	0.000	0.000	0.000	0.000
260	A	279	LEU	0	-0.020	-0.014	25.559	0.009	0.009	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.791	0.878	27.899	-0.155	-0.155	0.000	0.000	0.000	0.000
262	A	281	ILE	0	0.005	0.005	29.122	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	LYS	1	0.874	0.926	30.786	-0.093	-0.093	0.000	0.000	0.000	0.000
264	A	283	ASN	0	0.017	-0.011	33.444	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.021	0.033	34.105	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	285	ALA	0	0.012	-0.004	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	LEU	0	0.015	0.008	38.544	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	LYS	1	0.849	0.930	40.957	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.007	0.017	43.647	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	LEU	0	-0.024	-0.009	43.325	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	290	ARG	1	0.852	0.913	46.696	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.038	0.029	49.196	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	ALA	0	-0.009	-0.002	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ALA)