FMO DATABASE

FMODB ID: 4J6YN

Calculation Name: 1HWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 1HWM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AVR2

Base Structure: X-ray

Registration Date: 2023-09-23

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3351071.822061
FMO2-HF: Nuclear repulsion	3253080.507419
FMO2-HF: Total energy	-97991.314642
FMO2-MP2: Total energy	-98280.245911

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:1:ILE)

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

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.
-13.963	-4.179	6.93	-4.923	-11.794	-0.029

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.025

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	3	TYR	0	-0.026	-0.031	2.484	-5.488	-1.422	4.433	-2.444	-6.056	-0.018
4	A	4	PRO	0	-0.041	-0.013	4.294	0.648	0.720	-0.001	-0.015	-0.057	0.000
5	A	5	SER	0	0.048	0.015	7.947	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.036	-0.014	10.579	0.128	0.128	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.017	-0.014	14.217	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.009	-0.002	16.931	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.048	0.015	20.567	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.029	0.026	23.147	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.022	0.014	26.499	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.002	0.010	28.093	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.043	-0.005	26.998	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.914	0.945	28.332	0.089	0.089	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.067	0.038	28.418	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.016	-0.005	28.964	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.044	0.008	25.125	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.006	-0.014	23.907	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.865	0.915	23.629	0.120	0.120	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.832	-0.895	23.410	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.014	0.010	16.994	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.038	0.015	19.097	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.758	0.852	20.255	0.186	0.186	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.014	-0.018	16.821	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.012	-0.003	14.589	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.782	0.853	15.686	0.194	0.194	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.780	-0.863	17.261	-0.237	-0.237	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.805	0.908	11.706	0.420	0.420	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.016	-0.010	12.408	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.020	0.019	14.154	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.025	-0.010	11.726	0.062	0.062	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.008	-0.015	15.154	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.030	-0.003	16.355	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.006	0.016	18.794	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.917	-0.978	22.493	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.020	-0.013	24.933	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.019	-0.019	28.189	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.023	0.025	28.513	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.061	-0.028	25.679	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.010	-0.012	20.558	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.019	-0.006	21.587	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.049	-0.016	16.156	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.843	0.926	10.186	0.436	0.436	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.901	0.946	15.211	0.211	0.211	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.778	-0.883	13.538	-0.611	-0.611	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.037	-0.014	13.508	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.893	-0.946	14.175	-0.267	-0.267	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.013	0.033	8.855	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.033	0.008	7.783	-0.171	-0.171	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.081	0.025	4.126	-0.129	0.015	-0.001	-0.015	-0.128	0.000
51	A	51	LYS	1	0.912	0.965	2.483	-1.830	-0.935	0.496	-0.480	-0.911	0.004
52	A	52	ASN	0	-0.036	-0.023	3.555	-0.170	-0.049	0.002	0.112	-0.235	0.000
53	A	53	ARG	1	0.826	0.888	5.566	1.019	1.019	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.001	0.005	5.457	0.308	0.308	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.020	0.012	6.620	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	0.001	6.569	0.045	0.045	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.020	-0.004	9.705	0.175	0.175	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.908	0.959	12.462	0.319	0.319	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.020	0.001	15.457	0.037	0.037	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.036	-0.028	19.165	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.000	-0.021	21.682	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.027	-0.046	25.032	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.056	-0.024	27.120	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.019	0.022	23.955	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.829	-0.890	21.809	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.056	-0.036	16.635	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.028	0.032	16.743	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.062	-0.032	10.972	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.014	-0.010	13.001	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.032	0.015	9.257	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.006	0.000	10.956	0.128	0.128	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.772	-0.846	10.570	-1.046	-1.046	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	-0.006	9.671	0.138	0.138	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.045	-0.038	12.152	0.113	0.113	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.023	-0.019	14.440	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.023	0.013	15.424	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.003	0.004	16.498	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.022	-0.003	14.873	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.013	-0.011	11.529	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	0.001	11.094	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.020	-0.019	13.259	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.004	0.003	11.432	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.039	0.022	13.476	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.016	0.021	16.064	0.031	0.031	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.049	0.035	14.264	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.026	0.004	14.306	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.020	-0.020	10.920	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.094	-0.070	13.100	0.046	0.046	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.003	0.003	9.159	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.023	0.013	15.184	0.087	0.087	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.865	0.920	17.438	0.208	0.208	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.854	-0.939	18.412	-0.435	-0.435	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.035	0.003	13.532	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.014	-0.025	12.442	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.805	-0.902	9.872	-0.775	-0.775	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.018	0.004	6.850	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.059	0.045	6.994	-0.383	-0.383	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.928	0.981	7.429	0.161	0.161	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.012	-0.022	5.909	0.061	0.061	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.103	-0.054	2.547	-3.327	-0.966	1.196	-1.085	-2.472	-0.009
101	A	101	LEU	0	-0.010	0.001	3.091	-3.638	-2.373	0.107	-0.589	-0.783	-0.006
102	A	102	PHE	0	-0.002	-0.020	5.552	0.563	0.563	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.039	0.042	2.605	-0.344	0.516	0.698	-0.407	-1.152	0.000
104	A	104	GLY	0	0.009	0.007	5.886	0.448	0.448	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.075	-0.030	8.949	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.000	-0.002	11.187	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.030	-0.012	8.491	0.061	0.061	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.852	0.920	13.381	0.287	0.287	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.017	-0.012	15.848	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.006	0.017	18.253	0.046	0.046	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.032	0.008	20.933	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.004	0.002	22.490	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.021	-0.003	21.487	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.020	0.010	20.006	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.038	-0.009	20.980	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.011	-0.032	24.215	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.845	-0.921	26.640	-0.201	-0.201	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.018	-0.014	25.764	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.027	0.020	22.314	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.745	-0.852	26.466	-0.173	-0.173	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.115	-0.062	29.736	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.043	-0.026	27.182	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.041	-0.019	28.811	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.030	-0.001	30.188	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.050	-0.028	32.900	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.911	0.938	32.447	0.146	0.146	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.830	0.895	28.319	0.207	0.207	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.854	-0.935	32.232	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.123	-0.065	35.254	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.032	-0.006	29.915	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.791	-0.870	33.064	-0.136	-0.136	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.011	-0.004	28.051	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.046	0.002	29.731	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.024	-0.013	29.138	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.028	0.014	29.392	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.028	0.018	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.013	0.009	23.174	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.809	-0.909	25.646	-0.140	-0.140	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.026	0.030	26.545	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.016	-0.005	24.711	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.028	-0.017	20.909	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.009	-0.015	22.394	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.053	-0.042	24.528	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.045	-0.020	19.873	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	TRP	0	0.000	-0.018	17.385	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.086	-0.035	20.970	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.877	-0.904	21.212	-0.195	-0.195	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.068	0.038	22.589	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.005	0.008	25.221	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.008	0.015	21.112	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.032	0.017	23.755	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.896	0.895	25.343	0.144	0.144	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.014	-0.010	23.945	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.007	-0.012	18.636	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.018	0.012	22.671	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.025	0.016	25.479	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.010	-0.017	18.933	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.012	-0.010	20.195	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.009	-0.025	21.947	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.027	0.009	24.484	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.014	0.012	18.327	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.011	-0.003	17.681	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.736	-0.824	19.878	-0.290	-0.290	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.004	0.011	23.587	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.024	-0.014	19.762	0.015	0.015	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.828	0.912	19.615	0.385	0.385	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.041	0.012	23.396	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.881	0.906	26.990	0.168	0.168	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.008	0.020	28.634	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.036	0.022	27.154	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.800	-0.875	25.983	-0.189	-0.189	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.041	-0.028	27.842	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.854	-0.919	31.546	-0.119	-0.119	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.027	0.016	26.934	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.851	0.923	28.687	0.140	0.140	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.878	0.940	30.844	0.107	0.107	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.006	-0.015	31.404	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.002	-0.007	27.352	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.049	-0.029	32.011	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.012	0.006	34.804	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.009	0.016	33.613	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.019	-0.004	35.823	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.049	-0.060	34.598	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.021	0.006	30.842	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.039	0.024	34.339	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.012	-0.013	31.228	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.029	0.015	33.815	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.061	0.025	35.521	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.007	0.014	35.858	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.046	-0.017	29.169	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.030	0.011	31.581	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.004	0.015	32.234	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.015	0.004	30.175	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.785	-0.870	27.739	-0.219	-0.219	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.016	-0.005	27.906	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.003	0.005	30.029	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.045	0.031	19.954	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.022	0.014	25.707	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.005	-0.011	26.751	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.014	0.010	29.010	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.010	-0.013	25.379	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.055	-0.013	27.395	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.769	-0.877	29.368	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.001	29.622	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.001	-0.022	24.543	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.064	-0.022	29.724	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.019	-0.032	32.940	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.004	0.007	31.708	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.861	-0.940	31.225	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.024	-0.015	32.842	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.054	-0.014	35.915	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.000	0.005	36.620	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.013	0.002	37.974	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.016	0.019	34.513	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.026	-0.031	36.439	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.015	-0.009	37.699	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.044	-0.023	37.901	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.003	-0.005	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.041	-0.022	34.629	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.034	-0.037	34.151	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.040	0.021	37.755	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.004	-0.018	38.984	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.003	-0.010	38.452	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.830	-0.876	41.796	-0.087	-0.087	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.049	-0.033	40.764	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.046	-0.032	43.175	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.024	-0.017	42.386	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.835	0.915	40.664	0.101	0.101	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.019	-0.019	40.098	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.035	-0.003	36.623	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.844	-0.919	38.683	-0.095	-0.095	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.016	-0.007	38.631	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.054	0.014	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.813	-0.905	35.615	-0.099	-0.099	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.816	-0.902	37.814	-0.099	-0.099	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.044	0.013	31.765	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	0.001	30.711	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.809	0.883	33.928	0.088	0.088	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.024	0.008	36.277	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.003	-0.024	31.121	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.002	-0.007	30.733	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.004	0.004	26.772	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.024	-0.008	24.497	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.006	0.010	19.353	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.003	0.027	22.252	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.018	0.018	19.802	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.077	0.036	20.015	0.028	0.028	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.854	0.922	21.862	0.205	0.205	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.032	0.013	25.186	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.015	-0.025	24.877	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.014	0.020	27.033	0.009	0.009	0.000	0.000	0.000	0.000

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