FMO DATABASE

FMODB ID: 525QZ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3746491.581499
FMO2-HF: Nuclear repulsion	3639705.284438
FMO2-HF: Total energy	-106786.297061
FMO2-MP2: Total energy	-107098.720821

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.
1.025	2.939	-0.016	-0.981	-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 : 0.034 / q_NPA : 0.018

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	-0.016	-0.009	3.821	-0.530	1.384	-0.016	-0.981	-0.917	0.004
4	A	23	PHE	0	-0.043	-0.031	6.190	0.614	0.614	0.000	0.000	0.000	0.000
5	A	24	ASP	-1	-0.906	-0.944	5.025	-0.781	-0.781	0.000	0.000	0.000	0.000
6	A	25	PHE	0	-0.035	-0.021	6.879	0.253	0.253	0.000	0.000	0.000	0.000
7	A	26	SER	0	0.003	0.003	10.485	0.090	0.090	0.000	0.000	0.000	0.000
8	A	27	ALA	0	-0.011	0.003	13.034	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	28	GLY	0	0.008	-0.007	15.407	0.036	0.036	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.952	-0.984	19.121	-0.087	-0.087	0.000	0.000	0.000	0.000
11	A	30	CYS	0	-0.052	-0.019	19.793	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.955	0.995	21.784	0.102	0.102	0.000	0.000	0.000	0.000
13	A	32	PHE	0	-0.019	-0.011	17.764	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	33	TYR	0	0.006	-0.006	23.818	0.009	0.009	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.967	0.984	25.982	0.013	0.013	0.000	0.000	0.000	0.000
16	A	35	THR	0	-0.013	0.004	28.108	0.001	0.001	0.000	0.000	0.000	0.000
17	A	36	LEU	0	-0.036	-0.021	30.204	0.003	0.003	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.062	0.027	32.960	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	38	ASP	-1	-0.864	-0.935	35.723	0.002	0.002	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.033	-0.030	36.172	0.004	0.004	0.000	0.000	0.000	0.000
21	A	40	GLU	-1	-0.944	-0.964	30.836	0.019	0.019	0.000	0.000	0.000	0.000
22	A	41	TYR	0	-0.046	-0.095	30.292	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	42	TYR	0	-0.019	-0.012	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	VAL	0	-0.014	-0.012	34.281	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.945	0.974	36.683	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.854	-0.851	38.638	0.029	0.029	0.000	0.000	0.000	0.000
27	A	46	HIS	0	-0.030	-0.015	37.859	0.006	0.006	0.000	0.000	0.000	0.000
28	A	47	VAL	0	0.019	0.012	39.957	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.011	-0.014	41.640	0.002	0.002	0.000	0.000	0.000	0.000
30	A	49	HIS	0	-0.031	-0.022	44.515	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.944	-0.971	47.909	0.007	0.007	0.000	0.000	0.000	0.000
32	A	51	LYS	1	0.915	0.962	44.326	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	52	THR	0	0.011	0.026	40.562	0.002	0.002	0.000	0.000	0.000	0.000
34	A	53	VAL	0	-0.037	-0.024	38.953	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	54	LEU	0	0.010	0.005	31.251	0.003	0.003	0.000	0.000	0.000	0.000
36	A	55	PRO	0	0.014	0.018	33.631	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.058	0.019	33.006	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	57	ALA	0	0.044	0.010	31.010	0.001	0.001	0.000	0.000	0.000	0.000
39	A	58	ALA	0	0.016	-0.004	29.167	0.006	0.006	0.000	0.000	0.000	0.000
40	A	59	ILE	0	-0.016	-0.008	27.879	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.006	0.013	25.865	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	61	GLU	-1	-0.672	-0.814	22.354	0.115	0.115	0.000	0.000	0.000	0.000
43	A	62	ALA	0	-0.018	-0.003	22.916	0.001	0.001	0.000	0.000	0.000	0.000
44	A	63	ALA	0	-0.004	-0.005	22.543	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.782	0.876	17.684	-0.159	-0.159	0.000	0.000	0.000	0.000
46	A	65	GLU	-1	-0.940	-0.970	18.567	0.061	0.061	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.039	-0.021	17.670	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	67	GLY	0	0.004	-0.005	17.436	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.856	-0.942	14.116	0.237	0.237	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.885	0.952	12.792	0.112	0.112	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.070	-0.033	13.063	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	71	TYR	0	0.000	-0.016	12.797	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	72	GLY	0	-0.008	0.016	9.090	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.937	0.958	8.609	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	74	SER	0	0.029	0.020	11.089	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	75	VAL	0	-0.030	-0.012	14.015	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	76	ILE	0	0.021	0.010	17.162	0.010	0.010	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.948	0.974	19.630	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	78	LEU	0	-0.013	0.005	22.136	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	79	SER	0	0.003	-0.001	24.798	0.000	0.000	0.000	0.000	0.000	0.000
61	A	80	GLN	0	-0.043	-0.034	27.710	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.015	0.001	28.432	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	82	VAL	0	-0.003	-0.001	31.009	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	TRP	0	-0.035	-0.023	31.326	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	84	ALA	0	-0.016	0.003	35.563	0.000	0.000	0.000	0.000	0.000	0.000
66	A	85	VAL	0	-0.013	-0.017	38.333	0.003	0.003	0.000	0.000	0.000	0.000
67	A	86	PRO	0	0.019	0.003	37.689	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	87	ILE	0	0.009	0.013	33.693	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	88	THR	0	0.027	0.013	37.765	0.001	0.001	0.000	0.000	0.000	0.000
70	A	89	VAL	0	-0.023	-0.023	35.897	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.897	-0.936	39.169	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.924	0.963	40.666	0.009	0.009	0.000	0.000	0.000	0.000
73	A	92	GLU	-1	-0.916	-0.971	35.460	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.888	0.945	35.515	0.010	0.010	0.000	0.000	0.000	0.000
75	A	94	THR	0	-0.020	-0.001	31.036	0.002	0.002	0.000	0.000	0.000	0.000
76	A	95	ILE	0	-0.015	-0.001	28.122	0.001	0.001	0.000	0.000	0.000	0.000
77	A	96	MET	0	-0.039	-0.017	28.033	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	97	ILE	0	0.013	0.000	24.024	0.008	0.008	0.000	0.000	0.000	0.000
79	A	98	ASP	-1	-0.836	-0.954	24.670	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.008	0.005	18.920	0.015	0.015	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.018	-0.010	22.340	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	101	PRO	0	-0.004	0.004	19.236	0.015	0.015	0.000	0.000	0.000	0.000
83	A	102	ASN	0	-0.008	-0.010	20.407	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	103	GLN	0	-0.013	-0.007	19.674	0.006	0.006	0.000	0.000	0.000	0.000
85	A	104	LYS	1	0.936	0.967	12.482	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.850	-0.925	16.408	0.094	0.094	0.000	0.000	0.000	0.000
87	A	106	GLY	0	0.025	0.008	19.034	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.925	0.971	20.930	0.040	0.040	0.000	0.000	0.000	0.000
89	A	108	PHE	0	0.020	0.011	23.767	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	109	VAL	0	0.001	-0.006	25.428	0.007	0.007	0.000	0.000	0.000	0.000
91	A	110	VAL	0	0.007	0.013	27.905	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	111	LYS	1	0.876	0.942	30.072	0.035	0.035	0.000	0.000	0.000	0.000
93	A	112	THR	0	0.035	0.012	32.093	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	ASP	-1	-0.890	-0.929	34.726	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	114	MET	0	-0.016	-0.012	34.694	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	115	GLN	0	-0.010	0.001	35.707	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	116	PRO	0	0.008	-0.035	37.366	0.003	0.003	0.000	0.000	0.000	0.000
98	A	117	GLU	-1	-0.964	-0.974	38.398	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	118	ALA	0	-0.029	0.010	37.781	0.003	0.003	0.000	0.000	0.000	0.000
100	A	119	ALA	0	0.007	0.000	38.420	0.000	0.000	0.000	0.000	0.000	0.000
101	A	120	VAL	0	-0.011	-0.011	32.959	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	121	HIS	0	-0.015	-0.014	33.666	0.006	0.006	0.000	0.000	0.000	0.000
103	A	122	CYS	0	-0.029	-0.008	30.781	0.007	0.007	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.007	0.001	29.385	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.064	0.037	28.147	0.007	0.007	0.000	0.000	0.000	0.000
106	A	125	ASN	0	-0.051	-0.014	24.621	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	126	ILE	0	-0.007	-0.012	18.918	0.010	0.010	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.011	0.005	19.581	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	128	THR	0	-0.026	-0.021	14.297	0.014	0.014	0.000	0.000	0.000	0.000
110	A	129	CYS	0	-0.008	0.006	12.850	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	130	GLY	0	-0.017	-0.006	12.320	0.001	0.001	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.932	-0.974	7.686	0.840	0.840	0.000	0.000	0.000	0.000
113	A	132	GLN	0	-0.094	-0.045	10.119	0.080	0.080	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.881	-0.937	12.804	0.282	0.282	0.000	0.000	0.000	0.000
115	A	134	ALA	0	-0.030	-0.016	15.730	0.041	0.041	0.000	0.000	0.000	0.000
116	A	135	SER	0	-0.023	-0.010	18.450	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.017	-0.011	20.013	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	137	THR	0	-0.008	-0.003	23.624	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	GLU	-1	-0.814	-0.907	26.126	0.141	0.141	0.000	0.000	0.000	0.000
120	A	139	ARG	1	0.865	0.929	29.435	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	140	PHE	0	-0.004	-0.001	32.567	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.005	-0.001	35.877	0.007	0.007	0.000	0.000	0.000	0.000
123	A	142	LEU	0	0.047	0.015	37.232	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	143	ASP	-1	-0.859	-0.928	39.979	0.085	0.085	0.000	0.000	0.000	0.000
125	A	144	SER	0	-0.033	-0.023	43.114	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	145	TRP	0	-0.019	-0.009	41.963	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.017	0.000	41.574	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	147	THR	0	-0.062	-0.032	45.693	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	148	GLY	0	0.020	0.007	49.265	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	GLN	0	-0.023	0.010	49.121	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	LYS	1	0.936	0.966	50.992	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.910	0.943	51.819	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.046	-0.013	48.045	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	ILE	0	0.024	0.031	48.199	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.009	-0.011	47.777	0.003	0.003	0.000	0.000	0.000	0.000
136	A	155	SER	0	0.030	0.000	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	156	ALA	0	0.012	-0.005	46.596	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.899	-0.951	49.473	0.035	0.035	0.000	0.000	0.000	0.000
139	A	158	CYS	0	0.047	0.031	45.171	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	TYR	0	-0.014	-0.017	40.820	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.889	0.951	47.260	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.836	-0.914	49.497	0.030	0.030	0.000	0.000	0.000	0.000
143	A	162	PHE	0	-0.030	-0.024	42.946	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.935	0.972	47.728	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.057	-0.019	49.639	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	SER	0	0.021	0.018	48.583	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.017	-0.003	49.138	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	LEU	0	-0.061	-0.029	43.019	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	GLU	-1	-0.937	-0.973	45.617	0.020	0.020	0.000	0.000	0.000	0.000
150	A	169	TYR	0	0.003	0.001	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	GLY	0	0.036	-0.001	41.912	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	ALA	0	-0.003	-0.016	41.465	0.003	0.003	0.000	0.000	0.000	0.000
153	A	172	SER	0	-0.072	-0.100	36.174	0.004	0.004	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.008	-0.010	34.992	0.005	0.005	0.000	0.000	0.000	0.000
155	A	174	GLN	0	-0.059	-0.007	38.396	0.002	0.002	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.014	0.004	35.519	0.002	0.002	0.000	0.000	0.000	0.000
157	A	176	ILE	0	0.010	0.008	38.665	0.005	0.005	0.000	0.000	0.000	0.000
158	A	177	LYS	1	0.887	0.943	40.173	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	178	GLN	0	-0.012	-0.027	42.874	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.026	0.034	42.764	0.004	0.004	0.000	0.000	0.000	0.000
161	A	180	PHE	0	-0.010	-0.009	44.199	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.021	0.009	46.062	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	HIS	0	-0.013	-0.030	46.087	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.953	-0.972	49.099	0.040	0.040	0.000	0.000	0.000	0.000
165	A	184	ASN	0	-0.011	-0.016	47.320	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.011	-0.005	43.361	0.002	0.002	0.000	0.000	0.000	0.000
167	A	186	VAL	0	0.009	0.024	42.883	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	187	LEU	0	0.005	0.010	39.557	0.004	0.004	0.000	0.000	0.000	0.000
169	A	188	ALA	0	0.022	0.015	39.441	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.918	0.977	39.033	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	190	ILE	0	-0.007	-0.009	34.907	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	191	SER	0	-0.072	-0.076	35.779	0.005	0.005	0.000	0.000	0.000	0.000
173	A	192	LEU	0	-0.012	-0.004	30.447	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	193	PRO	0	-0.022	-0.005	34.939	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.928	-0.964	35.288	0.065	0.065	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.090	-0.041	35.363	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	ILE	0	0.010	0.015	31.146	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	HIS	0	0.043	0.035	27.662	0.003	0.003	0.000	0.000	0.000	0.000
179	A	198	LYS	1	0.926	0.984	23.813	-0.152	-0.152	0.000	0.000	0.000	0.000
180	A	199	LYS	1	1.003	0.979	23.071	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	200	SER	0	-0.051	-0.039	19.967	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	201	GLY	0	0.034	0.014	18.709	0.021	0.021	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.009	0.012	19.580	0.004	0.004	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.026	-0.006	18.819	0.005	0.005	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.003	-0.011	22.167	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	GLU	-1	-0.779	-0.845	25.366	0.056	0.056	0.000	0.000	0.000	0.000
187	A	206	PRO	0	0.042	0.016	27.689	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	CYS	0	-0.003	0.007	30.319	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.001	0.012	28.587	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.001	-0.001	28.060	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.828	-0.923	31.418	0.042	0.042	0.000	0.000	0.000	0.000
192	A	211	GLY	0	0.051	0.030	34.658	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	212	ILE	0	-0.033	-0.016	31.259	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.004	-0.003	31.686	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	GLN	0	-0.023	0.013	36.736	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	SER	0	-0.038	-0.032	38.175	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	THR	0	-0.017	-0.027	39.033	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	THR	0	0.038	0.023	41.745	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	218	GLY	0	-0.042	-0.018	44.334	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	219	PHE	0	-0.068	-0.035	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	THR	0	-0.067	-0.048	44.338	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	221	SER	0	-0.004	0.004	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	222	GLY	0	-0.013	0.006	49.765	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	223	GLN	0	-0.046	-0.030	52.416	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.898	-0.957	55.158	0.028	0.028	0.000	0.000	0.000	0.000
206	A	225	ASP	-1	-0.989	-0.994	57.105	0.021	0.021	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.933	-0.944	52.836	0.022	0.022	0.000	0.000	0.000	0.000
208	A	227	HIS	0	0.012	0.009	52.526	0.002	0.002	0.000	0.000	0.000	0.000
209	A	228	THR	0	-0.067	-0.049	48.514	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	229	ALA	0	0.021	0.022	45.874	0.002	0.002	0.000	0.000	0.000	0.000
211	A	230	TYR	0	-0.003	-0.019	43.533	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	231	LEU	0	0.014	0.000	40.111	0.002	0.002	0.000	0.000	0.000	0.000
213	A	232	PRO	0	-0.021	-0.008	35.629	0.000	0.000	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.023	0.010	37.700	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.856	-0.924	35.308	0.025	0.025	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.004	0.008	29.929	0.003	0.003	0.000	0.000	0.000	0.000
217	A	236	GLY	0	-0.023	0.003	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	GLU	-1	-0.950	-0.994	27.363	0.104	0.104	0.000	0.000	0.000	0.000
219	A	238	LEU	0	-0.008	0.013	25.906	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.907	-0.963	24.077	0.166	0.166	0.000	0.000	0.000	0.000
221	A	240	ILE	0	-0.048	-0.039	21.280	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	241	LEU	0	-0.014	0.001	21.720	0.019	0.019	0.000	0.000	0.000	0.000
223	A	242	HIS	0	-0.043	-0.034	21.035	0.023	0.023	0.000	0.000	0.000	0.000
224	A	243	ALA	0	-0.011	0.002	21.236	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	244	PRO	0	0.017	0.018	22.856	0.000	0.000	0.000	0.000	0.000	0.000
226	A	245	SER	0	-0.021	-0.042	26.634	0.003	0.003	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.005	-0.007	28.958	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	247	ASN	0	0.014	0.026	30.995	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	248	GLY	0	0.040	0.047	33.060	0.011	0.011	0.000	0.000	0.000	0.000
230	A	249	TYR	0	-0.002	-0.005	34.641	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	250	ALA	0	0.033	0.024	35.116	0.006	0.006	0.000	0.000	0.000	0.000
232	A	251	TYR	0	-0.023	-0.008	36.512	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	252	ILE	0	-0.001	-0.002	37.644	0.002	0.002	0.000	0.000	0.000	0.000
234	A	253	THR	0	0.022	-0.001	39.478	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	254	ALA	0	0.031	0.017	40.937	0.001	0.001	0.000	0.000	0.000	0.000
236	A	255	ALA	0	-0.047	-0.024	39.935	0.002	0.002	0.000	0.000	0.000	0.000
237	A	256	ASP	-1	-0.881	-0.939	41.910	0.041	0.041	0.000	0.000	0.000	0.000
238	A	257	GLU	-1	-0.997	-1.001	41.686	0.044	0.044	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.827	0.892	45.135	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	259	GLN	0	0.008	0.015	47.920	0.001	0.001	0.000	0.000	0.000	0.000
241	A	260	HIS	0	0.031	0.001	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	261	ASP	-1	-0.845	-0.905	48.484	0.023	0.023	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.879	-0.943	48.166	0.018	0.018	0.000	0.000	0.000	0.000
244	A	263	VAL	0	-0.091	-0.058	42.628	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	LYS	1	0.859	0.955	43.813	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	265	ARG	1	0.888	0.927	38.345	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	266	PHE	0	0.026	0.010	38.990	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	HIS	0	0.009	0.018	36.239	0.004	0.004	0.000	0.000	0.000	0.000
249	A	268	ILE	0	-0.006	-0.011	34.407	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	269	LEU	0	-0.012	0.015	32.411	0.006	0.006	0.000	0.000	0.000	0.000
251	A	270	PHE	0	0.035	0.012	29.709	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	271	MET	0	-0.031	0.006	30.784	0.011	0.011	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.776	-0.894	30.816	0.144	0.144	0.000	0.000	0.000	0.000
254	A	273	GLU	-1	-0.950	-0.992	32.794	0.107	0.107	0.000	0.000	0.000	0.000
255	A	274	ASN	0	-0.013	0.006	33.308	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	275	GLY	0	-0.009	-0.013	34.704	0.001	0.001	0.000	0.000	0.000	0.000
257	A	276	SER	0	-0.034	-0.014	28.278	0.005	0.005	0.000	0.000	0.000	0.000
258	A	277	VAL	0	-0.008	-0.015	29.113	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	278	SER	0	0.014	0.017	26.134	0.010	0.010	0.000	0.000	0.000	0.000
260	A	279	LEU	0	-0.022	-0.014	25.543	0.008	0.008	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.869	0.936	27.905	-0.144	-0.144	0.000	0.000	0.000	0.000
262	A	281	ILE	0	0.012	0.011	29.127	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	LYS	1	0.963	0.980	31.669	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	283	ASN	0	0.019	-0.021	33.448	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.017	0.030	34.286	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	285	ALA	0	-0.010	-0.014	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	LEU	0	0.021	0.011	38.544	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	LYS	1	0.904	0.955	40.957	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.015	0.018	43.646	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	LEU	0	-0.033	-0.013	43.506	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	290	ARG	1	0.919	0.955	46.693	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.047	0.035	49.192	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	ALA	0	-0.022	-0.010	49.852	-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)