FMO DATABASE

FMODB ID: QVMLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3345194.706707
FMO2-HF: Nuclear repulsion	3247206.422953
FMO2-HF: Total energy	-97988.283754
FMO2-MP2: Total energy	-98277.605176

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.
-9.278	-8.207	18.081	-5.505	-13.65	-0.046

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 : -0.053 / q_NPA : -0.028

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	-0.056	-0.027	2.836	-4.338	0.169	1.343	-1.721	-4.128	-0.012
4	A	4	PRO	0	-0.012	-0.010	4.445	0.498	0.566	-0.001	-0.010	-0.057	0.000
5	A	5	SER	0	0.028	-0.010	7.977	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.060	-0.006	10.914	0.135	0.135	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.002	-0.013	14.553	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	0.001	17.122	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.023	0.011	20.755	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.060	0.033	23.346	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.016	0.006	26.256	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.039	-0.009	28.164	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.002	0.016	26.559	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.951	0.972	28.569	0.086	0.086	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.083	0.035	28.816	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.026	-0.025	28.936	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.035	0.011	25.548	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.055	0.033	24.156	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.909	0.942	24.040	0.114	0.114	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.901	-0.957	23.154	-0.145	-0.145	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.041	-0.007	17.131	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.024	0.005	19.462	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.837	0.914	20.854	0.189	0.189	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.021	0.004	16.634	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.027	-0.006	15.150	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.785	0.863	15.821	0.196	0.196	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.827	-0.891	17.124	-0.211	-0.211	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.840	0.920	11.103	0.380	0.380	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.020	0.004	12.412	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.044	0.004	14.075	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.030	-0.004	11.883	0.055	0.055	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.027	0.007	15.034	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.024	-0.028	16.417	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.015	0.028	19.318	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.918	-0.986	23.006	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	0.001	25.136	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.006	-0.001	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.011	0.005	28.535	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.063	-0.024	25.926	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.041	0.016	20.878	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.021	-0.002	21.226	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.053	-0.006	16.833	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.843	0.934	11.120	0.283	0.283	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.973	0.985	16.169	0.157	0.157	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.905	-0.954	13.465	-0.435	-0.435	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.041	-0.024	13.822	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.912	-0.989	14.044	-0.167	-0.167	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.011	0.046	9.022	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.042	-0.015	6.710	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.108	0.036	3.524	-0.239	0.039	0.004	-0.044	-0.239	0.000
51	A	51	LYS	1	0.926	0.966	2.318	-2.063	-1.269	0.849	-0.615	-1.029	0.003
52	A	52	ASN	0	-0.063	-0.040	3.342	-0.023	-0.004	0.000	0.299	-0.319	-0.001
53	A	53	ARG	1	0.926	0.961	5.861	0.911	0.911	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.013	0.011	5.550	0.272	0.272	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.026	0.021	6.734	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.029	-0.009	6.391	0.083	0.083	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.036	0.011	10.091	0.170	0.170	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.925	0.960	12.754	0.357	0.357	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.030	0.023	15.531	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.040	-0.025	19.007	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.010	-0.004	21.211	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.006	-0.018	24.523	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.045	-0.014	27.040	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.025	-0.008	23.956	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.843	-0.914	21.563	-0.155	-0.155	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.079	-0.044	15.669	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.016	0.015	16.296	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.048	-0.030	10.801	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.020	0.005	13.010	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.023	0.000	8.774	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.005	-0.011	10.579	0.122	0.122	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.784	-0.866	10.942	-0.945	-0.945	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.022	-0.009	10.475	0.126	0.126	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.049	-0.033	12.648	0.103	0.103	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.052	0.009	14.986	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.003	-0.009	15.839	0.039	0.039	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.028	0.001	15.993	0.040	0.040	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.009	0.012	14.652	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.029	-0.021	10.635	0.050	0.050	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.006	-0.003	11.138	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.009	0.002	12.910	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.013	0.003	11.023	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.020	0.004	13.176	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.043	0.032	15.687	0.035	0.035	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.021	0.017	13.830	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.026	-0.009	13.660	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.034	-0.013	11.029	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.001	-0.005	13.116	0.065	0.065	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.006	0.005	8.976	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.023	0.026	14.697	0.085	0.085	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.926	0.946	16.862	0.210	0.210	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.907	-0.952	18.132	-0.419	-0.419	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.053	-0.014	13.132	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.007	-0.011	11.408	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.863	-0.949	9.438	-0.758	-0.758	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.004	-0.005	5.858	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.063	0.047	6.022	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.970	0.985	6.611	0.094	0.094	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.043	-0.009	6.142	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.056	-0.043	1.954	2.146	-4.212	13.618	-2.805	-4.456	-0.018
101	A	101	LEU	0	-0.011	-0.007	2.542	-4.752	-3.969	1.162	-0.073	-1.872	-0.019
102	A	102	PHE	0	-0.012	-0.022	5.278	0.588	0.671	-0.001	-0.002	-0.080	0.000
103	A	103	LEU	0	0.049	0.038	2.608	-0.387	0.510	1.107	-0.534	-1.470	0.001
104	A	104	GLY	0	0.009	0.006	6.136	0.360	0.360	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.066	-0.011	8.809	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.014	0.003	11.192	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.008	0.015	8.060	0.040	0.040	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.805	0.911	13.484	0.332	0.332	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.007	0.013	15.803	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.011	-0.003	17.577	0.045	0.045	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.000	-0.007	20.234	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.017	22.233	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.024	0.002	20.789	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.058	0.026	20.124	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.019	0.000	21.102	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.060	-0.001	24.271	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.846	-0.914	26.857	-0.187	-0.187	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.039	-0.021	25.252	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.023	0.019	22.518	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.741	-0.843	26.287	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.122	-0.065	29.432	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.037	-0.020	27.000	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.054	-0.033	28.539	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.021	0.010	29.818	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.094	-0.050	32.530	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.953	0.948	32.516	0.142	0.142	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.847	0.915	28.150	0.201	0.201	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.894	-0.953	31.996	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.099	-0.055	35.375	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.041	-0.007	29.999	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.841	-0.911	33.351	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.004	28.165	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.029	-0.007	29.706	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.015	-0.011	29.532	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.023	0.009	29.307	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.026	0.022	29.843	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.039	0.018	23.357	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.813	-0.929	25.463	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.009	-0.015	26.240	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.011	0.000	24.690	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.046	-0.017	20.689	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.035	0.014	22.367	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.005	-0.003	24.330	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.031	-0.002	19.281	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.027	-0.019	17.989	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.098	-0.049	20.895	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.970	-0.977	21.037	-0.224	-0.224	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.063	0.032	22.484	0.016	0.016	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.011	25.604	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.017	0.003	20.764	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.020	0.009	23.365	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.940	0.931	25.126	0.150	0.150	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.003	0.008	23.961	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.014	-0.009	18.804	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.012	-0.003	22.678	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.032	0.033	25.188	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.007	-0.019	18.490	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.001	-0.015	20.354	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.004	-0.029	22.018	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.035	0.005	24.444	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.027	-0.013	18.368	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.027	0.003	18.171	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.739	-0.858	20.341	-0.274	-0.274	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.018	0.013	23.748	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.014	-0.009	20.324	0.017	0.017	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.826	0.928	20.054	0.358	0.358	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.053	0.006	23.988	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.896	0.909	27.285	0.153	0.153	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.023	0.031	28.855	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.037	0.014	27.286	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.866	-0.908	26.286	-0.187	-0.187	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.030	-0.012	28.309	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.881	-0.945	31.940	-0.125	-0.125	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.046	0.025	27.219	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.916	0.988	29.116	0.136	0.136	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.853	0.915	30.917	0.107	0.107	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.019	-0.036	31.326	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.011	-0.002	27.788	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.072	-0.044	32.450	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.046	-0.001	35.078	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.007	0.007	33.733	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.015	0.015	36.121	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.072	-0.065	34.963	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.025	-0.001	31.134	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.064	0.048	34.198	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.005	-0.006	31.725	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.017	0.025	34.339	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.084	0.024	35.947	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.026	0.014	35.934	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.009	-0.010	29.506	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.063	0.019	31.607	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.025	0.022	32.122	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.090	-0.025	30.123	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.818	-0.888	27.842	-0.218	-0.218	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.003	-0.004	27.782	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.003	-0.001	30.084	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.055	0.047	20.482	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.036	0.043	26.223	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.028	0.008	27.420	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.008	0.027	29.624	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.036	-0.059	25.971	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.080	-0.038	28.022	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.821	-0.931	30.180	-0.107	-0.107	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	-0.002	29.610	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.033	0.004	25.290	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.025	-0.020	30.123	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.032	-0.022	33.224	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.014	0.020	32.237	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.892	-0.954	30.657	-0.097	-0.097	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.006	-0.011	32.944	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.078	-0.006	36.122	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.020	-0.017	36.854	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.017	-0.023	38.589	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.017	0.027	34.943	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.008	-0.011	38.013	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.009	0.011	38.403	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.032	-0.018	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.002	-0.002	34.204	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.052	-0.026	35.616	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.037	-0.056	34.425	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.022	0.007	37.694	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.013	0.025	39.273	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.013	-0.017	39.928	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.834	-0.919	42.397	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.051	-0.033	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.067	-0.023	43.329	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.033	-0.023	42.632	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.911	0.947	40.714	0.095	0.095	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.025	-0.017	40.689	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.019	0.023	36.867	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.797	-0.916	39.156	-0.087	-0.087	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.052	-0.030	39.159	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.102	0.033	31.289	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.871	-0.950	36.260	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.879	-0.918	37.808	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.051	0.013	31.834	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.072	-0.005	30.876	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.941	0.964	34.126	0.078	0.078	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.041	-0.004	35.973	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.034	-0.030	31.463	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.002	-0.014	31.619	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.025	-0.009	26.843	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.037	-0.005	24.430	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.008	-0.002	19.997	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.028	0.018	22.979	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.009	0.008	20.480	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.026	0.005	20.826	0.023	0.023	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.865	0.928	22.641	0.177	0.177	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.019	0.002	25.556	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.031	-0.021	25.398	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.023	0.025	27.313	0.008	0.008	0.000	0.000	0.000	0.000

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