FMO DATABASE

FMODB ID: V5YZ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3756755.041581
FMO2-HF: Nuclear repulsion	3649966.858044
FMO2-HF: Total energy	-106788.183537
FMO2-MP2: Total energy	-107100.722109

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.
0.841	2.586	0.003	-0.873	-0.875	0.003

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 : 0.042 / q_NPA : 0.020

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	-0.025	-0.016	3.663	-0.667	0.982	0.004	-0.869	-0.784	0.003
4	A	23	PHE	0	-0.019	-0.021	6.264	0.597	0.597	0.000	0.000	0.000	0.000
5	A	24	ASP	-1	-0.838	-0.902	4.741	-0.574	-0.478	-0.001	-0.004	-0.091	0.000
6	A	25	PHE	0	-0.034	-0.027	6.547	0.269	0.269	0.000	0.000	0.000	0.000
7	A	26	SER	0	0.004	0.007	10.330	0.106	0.106	0.000	0.000	0.000	0.000
8	A	27	ALA	0	-0.005	0.007	12.724	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	28	GLY	0	0.017	0.003	15.001	0.033	0.033	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.873	-0.933	18.780	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	30	CYS	0	-0.056	-0.018	19.371	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.760	0.865	21.414	0.091	0.091	0.000	0.000	0.000	0.000
13	A	32	PHE	0	0.002	-0.003	17.612	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	33	TYR	0	0.006	-0.008	23.629	0.008	0.008	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.824	0.900	25.913	0.000	0.000	0.000	0.000	0.000	0.000
16	A	35	THR	0	0.014	0.014	28.100	0.003	0.003	0.000	0.000	0.000	0.000
17	A	36	LEU	0	0.018	0.022	30.641	0.003	0.003	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.034	0.010	32.877	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	38	ASP	-1	-0.817	-0.894	35.867	0.006	0.006	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.027	-0.033	36.701	0.003	0.003	0.000	0.000	0.000	0.000
21	A	40	GLU	-1	-0.834	-0.882	30.745	0.010	0.010	0.000	0.000	0.000	0.000
22	A	41	TYR	0	-0.028	-0.048	29.991	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	42	TYR	0	-0.049	-0.053	30.493	0.001	0.001	0.000	0.000	0.000	0.000
24	A	43	VAL	0	0.000	-0.005	33.977	0.001	0.001	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.924	0.969	36.447	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.866	-0.907	38.258	0.033	0.033	0.000	0.000	0.000	0.000
27	A	46	HIS	0	-0.003	-0.003	37.549	0.007	0.007	0.000	0.000	0.000	0.000
28	A	47	VAL	0	0.007	0.009	39.648	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	48	VAL	0	0.004	-0.004	41.172	0.003	0.003	0.000	0.000	0.000	0.000
30	A	49	HIS	0	-0.028	-0.020	44.243	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.845	-0.912	47.804	0.008	0.008	0.000	0.000	0.000	0.000
32	A	51	LYS	1	0.763	0.871	44.426	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	52	THR	0	0.022	0.017	40.558	0.003	0.003	0.000	0.000	0.000	0.000
34	A	53	VAL	0	-0.024	-0.015	38.814	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.001	0.002	31.205	0.003	0.003	0.000	0.000	0.000	0.000
36	A	55	PRO	0	0.011	0.020	33.439	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.037	0.010	32.884	0.000	0.000	0.000	0.000	0.000	0.000
38	A	57	ALA	0	0.043	0.011	30.720	0.002	0.002	0.000	0.000	0.000	0.000
39	A	58	ALA	0	0.016	-0.005	28.894	0.007	0.007	0.000	0.000	0.000	0.000
40	A	59	ILE	0	-0.017	-0.006	27.627	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.004	0.010	25.574	0.000	0.000	0.000	0.000	0.000	0.000
42	A	61	GLU	-1	-0.678	-0.808	22.657	0.148	0.148	0.000	0.000	0.000	0.000
43	A	62	ALA	0	-0.030	-0.011	22.608	0.003	0.003	0.000	0.000	0.000	0.000
44	A	63	ALA	0	0.002	0.001	22.362	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.759	0.856	17.537	-0.193	-0.193	0.000	0.000	0.000	0.000
46	A	65	GLU	-1	-0.875	-0.940	18.211	0.093	0.093	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.037	-0.020	17.469	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	67	GLY	0	0.028	0.007	17.441	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.834	-0.913	13.823	0.270	0.270	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.874	0.944	12.618	0.086	0.086	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.066	-0.022	13.478	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	71	TYR	0	0.017	-0.011	12.381	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	72	GLY	0	-0.010	0.009	8.650	0.010	0.010	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.785	0.877	6.766	-0.262	-0.262	0.000	0.000	0.000	0.000
55	A	74	SER	0	0.022	0.007	10.469	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	75	VAL	0	-0.030	-0.018	13.640	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	76	ILE	0	0.027	0.020	16.654	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.805	0.881	19.049	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	78	LEU	0	0.002	0.012	21.539	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	79	SER	0	-0.028	-0.014	24.291	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	80	GLN	0	-0.018	-0.023	27.317	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.017	0.005	27.823	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	82	VAL	0	-0.008	-0.005	30.531	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	TRP	0	-0.029	-0.013	31.408	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	84	ALA	0	-0.015	0.004	35.365	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	85	VAL	0	-0.001	-0.013	38.314	0.003	0.003	0.000	0.000	0.000	0.000
67	A	86	PRO	0	0.017	0.005	37.649	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	87	ILE	0	-0.014	0.007	33.436	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.004	-0.026	37.612	0.001	0.001	0.000	0.000	0.000	0.000
70	A	89	VAL	0	-0.015	-0.012	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.754	-0.826	39.291	0.002	0.002	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.916	0.948	40.912	0.006	0.006	0.000	0.000	0.000	0.000
73	A	92	GLU	-1	-0.938	-0.973	35.755	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.786	0.878	35.709	0.003	0.003	0.000	0.000	0.000	0.000
75	A	94	THR	0	-0.038	-0.016	30.935	0.002	0.002	0.000	0.000	0.000	0.000
76	A	95	ILE	0	0.000	0.012	28.469	0.001	0.001	0.000	0.000	0.000	0.000
77	A	96	MET	0	-0.035	-0.018	28.013	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	97	ILE	0	0.007	-0.004	24.044	0.008	0.008	0.000	0.000	0.000	0.000
79	A	98	ASP	-1	-0.774	-0.898	24.522	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.007	0.002	18.962	0.017	0.017	0.000	0.000	0.000	0.000
81	A	100	LEU	0	0.002	0.002	21.914	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	101	PRO	0	0.001	0.011	18.654	0.018	0.018	0.000	0.000	0.000	0.000
83	A	102	ASN	0	-0.043	-0.029	20.082	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	103	GLN	0	-0.048	-0.043	19.302	0.007	0.007	0.000	0.000	0.000	0.000
85	A	104	LYS	1	0.824	0.912	11.074	-0.404	-0.404	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.830	-0.900	16.166	0.144	0.144	0.000	0.000	0.000	0.000
87	A	106	GLY	0	0.024	0.017	18.972	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.932	0.968	20.622	0.017	0.017	0.000	0.000	0.000	0.000
89	A	108	PHE	0	0.008	0.000	23.628	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	109	VAL	0	-0.013	-0.018	25.381	0.005	0.005	0.000	0.000	0.000	0.000
91	A	110	VAL	0	-0.001	0.011	27.780	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	111	LYS	1	0.822	0.907	30.109	0.025	0.025	0.000	0.000	0.000	0.000
93	A	112	THR	0	0.015	0.009	32.199	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	ASP	-1	-0.852	-0.919	34.751	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	114	MET	0	-0.017	-0.003	34.799	0.000	0.000	0.000	0.000	0.000	0.000
96	A	115	GLN	0	0.006	0.000	35.596	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	116	PRO	0	-0.012	-0.032	36.896	0.003	0.003	0.000	0.000	0.000	0.000
98	A	117	GLU	-1	-0.950	-0.973	37.952	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	118	ALA	0	-0.015	0.021	37.591	0.003	0.003	0.000	0.000	0.000	0.000
100	A	119	ALA	0	0.041	0.016	37.765	0.000	0.000	0.000	0.000	0.000	0.000
101	A	120	VAL	0	-0.011	-0.002	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	121	HIS	0	0.007	-0.014	33.726	0.006	0.006	0.000	0.000	0.000	0.000
103	A	122	CYS	0	-0.052	-0.025	30.804	0.007	0.007	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.006	0.002	29.278	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.051	0.031	28.041	0.006	0.006	0.000	0.000	0.000	0.000
106	A	125	ASN	0	-0.069	-0.029	24.327	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	126	ILE	0	0.001	-0.003	18.573	0.008	0.008	0.000	0.000	0.000	0.000
108	A	127	ILE	0	0.010	0.012	19.000	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	128	THR	0	-0.014	-0.013	13.663	0.027	0.027	0.000	0.000	0.000	0.000
110	A	129	CYS	0	-0.003	0.009	12.067	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	130	GLY	0	0.009	-0.006	12.843	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.852	-0.932	7.630	0.842	0.842	0.000	0.000	0.000	0.000
113	A	132	GLN	0	-0.064	-0.033	9.425	0.180	0.180	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.821	-0.894	12.118	0.353	0.353	0.000	0.000	0.000	0.000
115	A	134	ALA	0	-0.047	-0.024	15.335	0.039	0.039	0.000	0.000	0.000	0.000
116	A	135	SER	0	0.010	0.007	18.077	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.077	-0.049	19.463	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	137	THR	0	-0.012	-0.006	23.015	0.004	0.004	0.000	0.000	0.000	0.000
119	A	138	GLU	-1	-0.782	-0.865	25.774	0.169	0.169	0.000	0.000	0.000	0.000
120	A	139	ARG	1	0.848	0.915	29.300	-0.133	-0.133	0.000	0.000	0.000	0.000
121	A	140	PHE	0	0.007	0.006	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	141	GLN	0	-0.025	-0.014	35.830	0.007	0.007	0.000	0.000	0.000	0.000
123	A	142	LEU	0	0.040	0.013	37.007	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	143	ASP	-1	-0.857	-0.934	39.752	0.095	0.095	0.000	0.000	0.000	0.000
125	A	144	SER	0	-0.029	-0.026	42.955	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	145	TRP	0	-0.021	0.002	41.910	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	146	LEU	0	0.004	0.012	41.566	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	147	THR	0	-0.039	-0.019	45.598	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	148	GLY	0	0.009	-0.002	49.072	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	GLN	0	-0.032	0.007	48.771	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	LYS	1	0.816	0.878	50.645	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.819	0.892	51.559	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.031	-0.013	47.676	0.003	0.003	0.000	0.000	0.000	0.000
134	A	153	ILE	0	0.001	0.027	47.785	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.027	-0.041	47.559	0.003	0.003	0.000	0.000	0.000	0.000
136	A	155	SER	0	-0.012	-0.024	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	156	ALA	0	0.027	0.000	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.830	-0.891	49.055	0.041	0.041	0.000	0.000	0.000	0.000
139	A	158	CYS	0	0.070	0.037	44.943	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	TYR	0	0.004	-0.002	40.328	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.886	0.958	46.837	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.862	-0.936	49.526	0.034	0.034	0.000	0.000	0.000	0.000
143	A	162	PHE	0	0.009	-0.006	42.415	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.896	0.950	47.320	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.049	-0.017	49.176	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	165	SER	0	0.008	0.016	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.005	0.007	48.822	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	LEU	0	-0.057	-0.033	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	GLU	-1	-0.930	-0.977	45.398	0.024	0.024	0.000	0.000	0.000	0.000
150	A	169	TYR	0	-0.043	-0.023	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	GLY	0	0.027	0.012	41.761	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	ALA	0	0.008	-0.015	41.010	0.003	0.003	0.000	0.000	0.000	0.000
153	A	172	SER	0	-0.050	-0.053	35.860	0.004	0.004	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.003	-0.005	34.560	0.006	0.006	0.000	0.000	0.000	0.000
155	A	174	GLN	0	-0.073	-0.005	38.174	0.003	0.003	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.020	0.008	35.261	0.002	0.002	0.000	0.000	0.000	0.000
157	A	176	ILE	0	0.026	0.026	38.379	0.005	0.005	0.000	0.000	0.000	0.000
158	A	177	LYS	1	0.772	0.886	39.226	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	178	GLN	0	0.023	0.005	42.804	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.018	0.016	42.537	0.004	0.004	0.000	0.000	0.000	0.000
161	A	180	PHE	0	-0.009	-0.004	44.038	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.026	0.016	45.744	0.003	0.003	0.000	0.000	0.000	0.000
163	A	182	HIS	0	-0.017	-0.030	45.974	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.806	-0.884	48.758	0.045	0.045	0.000	0.000	0.000	0.000
165	A	184	ASN	0	-0.056	-0.031	47.231	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	ALA	0	0.005	0.008	43.267	0.002	0.002	0.000	0.000	0.000	0.000
167	A	186	VAL	0	0.011	0.017	42.687	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	187	LEU	0	-0.002	0.015	39.224	0.005	0.005	0.000	0.000	0.000	0.000
169	A	188	ALA	0	0.013	0.004	39.273	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.890	0.954	38.699	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	190	ILE	0	-0.009	-0.015	35.054	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	191	SER	0	-0.044	-0.040	35.754	0.004	0.004	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.021	0.003	30.439	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	193	PRO	0	0.002	0.005	34.975	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.924	-0.958	35.263	0.067	0.067	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.082	-0.036	35.474	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	ILE	0	-0.022	-0.008	31.093	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	197	HIS	0	0.024	0.026	27.110	0.003	0.003	0.000	0.000	0.000	0.000
179	A	198	LYS	1	0.860	0.910	22.401	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	199	LYS	1	0.966	0.978	23.047	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	200	SER	0	0.017	0.004	19.611	0.003	0.003	0.000	0.000	0.000	0.000
182	A	201	GLY	0	0.022	0.003	18.385	0.023	0.023	0.000	0.000	0.000	0.000
183	A	202	THR	0	0.001	0.009	19.143	0.009	0.009	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.041	0.002	18.982	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	204	LEU	0	0.008	-0.008	22.127	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	205	GLU	-1	-0.754	-0.870	25.252	0.062	0.062	0.000	0.000	0.000	0.000
187	A	206	PRO	0	0.013	-0.001	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	CYS	0	-0.004	-0.001	30.007	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.010	0.003	28.771	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.018	-0.007	27.630	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.784	-0.898	31.066	0.051	0.051	0.000	0.000	0.000	0.000
192	A	211	GLY	0	0.025	0.009	34.338	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	212	ILE	0	-0.030	-0.010	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.001	0.009	31.072	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	GLN	0	-0.008	0.010	36.277	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	SER	0	-0.032	-0.036	37.579	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	THR	0	-0.016	-0.021	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	THR	0	0.039	0.031	41.342	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	218	GLY	0	-0.055	-0.020	43.957	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	219	PHE	0	-0.043	-0.019	43.057	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	THR	0	-0.020	-0.038	43.644	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	221	SER	0	-0.037	-0.029	46.674	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	222	GLY	0	-0.004	0.024	49.302	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	223	GLN	0	-0.018	-0.006	52.023	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.847	-0.922	54.941	0.034	0.034	0.000	0.000	0.000	0.000
206	A	225	ASP	-1	-0.952	-0.972	56.806	0.025	0.025	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.872	-0.914	52.216	0.028	0.028	0.000	0.000	0.000	0.000
208	A	227	HIS	0	-0.025	-0.021	52.101	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	THR	0	-0.077	-0.061	48.191	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	229	ALA	0	0.020	0.027	45.608	0.002	0.002	0.000	0.000	0.000	0.000
211	A	230	TYR	0	-0.008	-0.009	43.502	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	231	LEU	0	0.008	-0.003	39.798	0.002	0.002	0.000	0.000	0.000	0.000
213	A	232	PRO	0	-0.017	-0.007	35.370	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.018	0.010	37.467	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.807	-0.890	35.022	0.040	0.040	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.019	0.007	29.354	0.002	0.002	0.000	0.000	0.000	0.000
217	A	236	GLY	0	0.023	0.032	30.944	0.001	0.001	0.000	0.000	0.000	0.000
218	A	237	GLU	-1	-0.838	-0.921	26.856	0.137	0.137	0.000	0.000	0.000	0.000
219	A	238	LEU	0	0.010	0.019	25.565	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.820	-0.902	23.909	0.193	0.193	0.000	0.000	0.000	0.000
221	A	240	ILE	0	-0.014	-0.014	20.995	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	241	LEU	0	-0.007	0.012	21.283	0.028	0.028	0.000	0.000	0.000	0.000
223	A	242	HIS	0	-0.035	-0.021	21.094	0.019	0.019	0.000	0.000	0.000	0.000
224	A	243	ALA	0	0.004	0.001	21.147	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	244	PRO	0	-0.008	0.013	22.825	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	SER	0	-0.017	-0.025	26.652	0.002	0.002	0.000	0.000	0.000	0.000
227	A	246	ALA	0	-0.004	-0.015	28.924	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	247	ASN	0	0.011	0.018	30.946	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	248	GLY	0	0.039	0.030	32.914	0.011	0.011	0.000	0.000	0.000	0.000
230	A	249	TYR	0	0.016	0.000	34.588	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	250	ALA	0	0.037	0.033	34.849	0.008	0.008	0.000	0.000	0.000	0.000
232	A	251	TYR	0	-0.031	-0.021	36.146	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	252	ILE	0	0.005	0.003	37.114	0.004	0.004	0.000	0.000	0.000	0.000
234	A	253	THR	0	0.009	-0.007	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	254	ALA	0	0.038	0.021	40.478	0.001	0.001	0.000	0.000	0.000	0.000
236	A	255	ALA	0	-0.047	-0.028	39.735	0.002	0.002	0.000	0.000	0.000	0.000
237	A	256	ASP	-1	-0.880	-0.953	41.711	0.048	0.048	0.000	0.000	0.000	0.000
238	A	257	GLU	-1	-0.910	-0.951	40.556	0.057	0.057	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.824	0.898	44.928	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	259	GLN	0	-0.002	0.009	47.645	0.001	0.001	0.000	0.000	0.000	0.000
241	A	260	HIS	0	0.029	0.002	46.863	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	261	ASP	-1	-0.838	-0.885	48.073	0.030	0.030	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.804	-0.906	47.950	0.025	0.025	0.000	0.000	0.000	0.000
244	A	263	VAL	0	-0.072	-0.048	42.421	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	LYS	1	0.863	0.960	43.844	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	265	ARG	1	0.827	0.871	38.689	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	266	PHE	0	0.035	0.013	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	267	HIS	0	0.022	0.029	35.832	0.006	0.006	0.000	0.000	0.000	0.000
249	A	268	ILE	0	-0.025	-0.016	34.216	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.005	0.015	32.338	0.009	0.009	0.000	0.000	0.000	0.000
251	A	270	PHE	0	0.018	-0.004	29.603	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	271	MET	0	-0.043	0.001	30.469	0.012	0.012	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.736	-0.863	30.603	0.147	0.147	0.000	0.000	0.000	0.000
254	A	273	GLU	-1	-0.969	-0.992	32.567	0.110	0.110	0.000	0.000	0.000	0.000
255	A	274	ASN	0	-0.037	-0.022	33.321	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	275	GLY	0	0.021	0.010	34.574	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	SER	0	-0.047	-0.028	27.973	0.004	0.004	0.000	0.000	0.000	0.000
258	A	277	VAL	0	-0.017	-0.021	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	278	SER	0	0.020	0.017	26.011	0.011	0.011	0.000	0.000	0.000	0.000
260	A	279	LEU	0	-0.021	-0.017	25.123	0.012	0.012	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.797	0.876	27.582	-0.180	-0.180	0.000	0.000	0.000	0.000
262	A	281	ILE	0	0.012	0.005	28.689	0.002	0.002	0.000	0.000	0.000	0.000
263	A	282	LYS	1	0.860	0.922	30.448	-0.113	-0.113	0.000	0.000	0.000	0.000
264	A	283	ASN	0	-0.004	-0.029	33.218	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.003	0.026	33.743	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	285	ALA	0	0.001	-0.005	35.810	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	286	LEU	0	0.015	-0.001	38.174	0.000	0.000	0.000	0.000	0.000	0.000
268	A	287	LYS	1	0.836	0.936	40.675	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.016	0.014	43.280	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	LEU	0	-0.047	-0.011	42.997	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	290	ARG	1	0.859	0.900	46.216	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.038	0.028	48.841	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	ALA	0	-0.016	-0.002	49.561	-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)