FMO DATABASE

FMODB ID: KG8V3

Calculation Name: 1HWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | beta-d-galactopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | BMA | GAL | MAN

Ligand of Interest (LOI):

Structure Source: PDB

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3343390.110788
FMO2-HF: Nuclear repulsion	3245399.777751
FMO2-HF: Total energy	-97990.333037
FMO2-MP2: Total energy	-98279.361373

3D Structure Molmil

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.
-12.581	-3.161	6.178	-4.283	-11.315	-0.025

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 : -0.040 / q_NPA : -0.029

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	-0.055	-0.028	2.669	-4.141	0.260	2.230	-1.636	-4.994	-0.013
4	A	4	PRO	0	-0.007	-0.007	4.197	0.541	0.611	0.000	-0.015	-0.055	0.000
5	A	5	SER	0	0.014	-0.010	7.851	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.041	-0.012	10.660	0.131	0.131	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.003	-0.002	14.264	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.014	16.806	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.024	0.008	20.407	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.050	0.035	23.008	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.002	0.004	26.115	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.029	-0.005	27.867	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.008	0.009	26.320	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.925	0.962	28.250	0.090	0.090	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.066	0.019	28.492	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.045	-0.028	28.622	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.115	0.053	25.168	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.005	-0.004	23.666	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.830	0.889	23.713	0.120	0.120	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.806	-0.888	23.098	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.034	0.003	16.905	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.027	0.008	19.165	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.772	0.866	20.550	0.188	0.188	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.020	-0.024	16.497	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.020	-0.003	14.719	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.803	0.875	15.528	0.197	0.197	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.781	-0.861	17.066	-0.222	-0.222	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.857	0.930	11.631	0.383	0.383	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.004	-0.005	12.249	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.024	0.012	13.821	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.019	-0.006	11.831	0.059	0.059	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.008	0.004	14.811	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.039	-0.036	16.283	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.019	0.031	19.102	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.916	-0.984	22.792	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.009	24.857	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.000	-0.002	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.000	0.013	28.339	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.052	-0.024	25.675	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.014	0.003	20.674	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.024	-0.005	21.264	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.040	-0.006	16.180	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.849	0.930	10.468	0.330	0.330	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.916	0.961	15.766	0.180	0.180	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.806	-0.896	13.781	-0.547	-0.547	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.038	-0.023	13.540	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.904	-0.970	13.799	-0.191	-0.191	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.025	0.046	8.692	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.002	-0.008	7.339	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.100	0.034	3.813	-0.176	0.024	0.001	-0.026	-0.174	0.000
51	A	51	LYS	1	0.910	0.952	2.249	-2.166	-1.313	1.107	-0.769	-1.191	0.004
52	A	52	ASN	0	-0.055	-0.023	3.310	0.077	0.107	0.013	0.311	-0.354	-0.001
53	A	53	ARG	1	0.854	0.909	5.401	0.928	0.928	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.014	0.012	5.416	0.319	0.319	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.023	0.012	6.285	-0.219	-0.219	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.011	0.002	6.365	0.096	0.096	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.011	0.001	9.630	0.174	0.174	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.925	0.957	12.318	0.368	0.368	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.044	0.027	15.358	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.035	-0.034	19.017	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.027	-0.034	21.226	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.006	-0.023	24.537	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.065	-0.021	27.034	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.002	0.007	23.978	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.837	-0.898	21.598	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.072	-0.036	15.984	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.017	0.019	16.291	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.051	-0.025	10.499	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.016	0.007	13.014	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.004	0.003	8.853	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.008	-0.011	10.709	0.125	0.125	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.797	-0.856	10.776	-0.980	-0.980	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.013	-0.010	9.599	0.129	0.129	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.049	-0.040	12.217	0.107	0.107	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.030	-0.002	14.486	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.025	0.009	15.458	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.003	0.017	15.962	0.042	0.042	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.012	0.009	14.779	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.016	-0.018	10.983	0.048	0.048	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	0.008	11.271	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.001	-0.008	12.909	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.001	-0.002	10.501	0.084	0.084	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.012	0.005	13.184	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.031	0.024	15.702	0.040	0.040	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.030	0.019	13.852	0.020	0.020	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.002	0.029	13.677	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.030	-0.010	10.971	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.096	-0.065	13.121	0.055	0.055	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.000	-0.005	9.153	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.039	0.026	15.173	0.088	0.088	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.856	0.909	17.227	0.203	0.203	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.950	18.639	-0.413	-0.413	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.061	-0.019	13.413	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.015	-0.018	12.225	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.839	-0.901	10.061	-0.714	-0.714	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.004	0.000	6.526	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.062	0.050	6.596	-0.348	-0.348	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.964	0.992	6.948	0.059	0.059	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.001	-0.034	5.936	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.111	-0.058	2.546	-2.154	-0.679	2.010	-1.003	-2.483	-0.009
101	A	101	LEU	0	-0.026	-0.007	3.129	-4.256	-2.760	0.120	-0.692	-0.925	-0.007
102	A	102	PHE	0	-0.002	-0.015	5.333	0.662	0.662	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.051	0.060	2.666	-0.429	0.466	0.697	-0.453	-1.139	0.001
104	A	104	GLY	0	0.013	0.006	6.149	0.346	0.346	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.066	-0.042	9.066	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.001	-0.003	11.209	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.013	0.003	8.522	0.037	0.037	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.821	0.903	13.485	0.281	0.281	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.006	0.004	16.039	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.004	0.008	18.028	0.044	0.044	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.006	-0.004	20.659	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.001	22.238	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.040	0.013	21.245	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.033	0.018	20.378	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.030	-0.010	21.385	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.041	-0.023	24.597	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.842	-0.916	26.912	-0.190	-0.190	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.030	-0.014	25.717	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.013	0.011	22.427	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.758	-0.852	26.517	-0.165	-0.165	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.092	-0.050	30.032	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.049	-0.027	27.321	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.055	-0.032	28.574	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.020	0.008	29.893	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.079	-0.046	32.348	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.913	0.941	32.608	0.142	0.142	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.859	0.904	28.306	0.203	0.203	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.870	-0.939	32.081	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.099	-0.052	35.446	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.052	-0.012	30.058	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.790	-0.872	33.483	-0.140	-0.140	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.005	28.182	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.033	-0.009	29.536	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.022	-0.017	29.314	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.022	0.010	29.313	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.040	0.033	29.850	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.029	0.013	23.206	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.808	-0.921	25.469	-0.152	-0.152	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.007	-0.015	26.250	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.016	-0.003	24.704	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.039	-0.023	20.613	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.033	0.017	22.377	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.019	-0.019	24.342	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.038	-0.008	19.557	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.018	-0.018	17.675	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.078	-0.038	20.908	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.894	-0.922	20.976	-0.204	-0.204	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.068	0.031	22.490	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	0.008	25.607	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.010	0.011	20.736	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.027	0.012	23.361	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.898	0.893	25.119	0.144	0.144	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.001	-0.003	23.948	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.020	-0.013	18.614	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.030	-0.006	22.672	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.019	0.023	25.509	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.004	-0.017	18.629	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.005	-0.015	20.268	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.008	-0.028	22.117	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.033	0.014	24.339	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.018	-0.010	18.078	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.019	0.007	17.891	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.707	-0.819	20.009	-0.273	-0.273	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.017	0.009	23.382	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.002	-0.012	19.943	0.017	0.017	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.789	0.899	19.374	0.374	0.374	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.056	0.008	23.569	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.899	0.918	27.000	0.160	0.160	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.028	0.027	28.478	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.025	0.009	27.206	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.840	-0.895	26.127	-0.188	-0.188	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.044	-0.025	27.898	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.871	-0.930	31.541	-0.122	-0.122	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.043	0.016	26.811	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.916	0.980	28.526	0.141	0.141	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.837	0.905	30.521	0.108	0.108	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.000	-0.020	30.981	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.007	-0.005	27.355	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.050	-0.030	32.040	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.036	-0.006	34.706	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.005	0.009	33.312	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.004	0.013	35.653	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.066	-0.059	34.757	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.018	0.002	30.673	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.057	0.041	34.115	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.006	-0.004	31.647	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.011	0.016	34.278	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.069	0.019	35.861	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.019	0.020	35.696	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.038	-0.012	29.294	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.061	0.023	31.474	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.008	0.011	32.145	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.052	-0.013	30.253	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.819	-0.879	27.898	-0.217	-0.217	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.003	0.002	27.794	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.006	-0.002	30.150	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.053	0.042	19.873	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.040	0.018	26.052	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.009	0.006	27.014	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	MET	0	0.008	0.028	29.143	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.019	-0.019	25.560	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.075	-0.029	27.535	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.787	-0.911	29.709	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	-0.005	29.506	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.000	-0.022	24.775	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.032	-0.017	29.730	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.027	-0.035	32.832	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.005	0.017	31.909	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.897	-0.960	30.866	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.023	-0.023	32.646	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.045	0.005	35.816	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.015	-0.012	36.486	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.003	-0.012	38.176	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.018	0.028	34.128	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.026	-0.007	37.011	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.012	-0.004	37.936	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.027	-0.016	38.403	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.035	-0.028	33.757	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.061	-0.019	35.169	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.038	-0.047	33.942	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.029	0.010	37.545	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.002	-0.001	39.050	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.032	0.008	38.810	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.833	-0.895	42.182	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.057	-0.034	41.139	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.065	-0.040	43.314	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.022	-0.017	42.564	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.899	0.933	40.670	0.096	0.096	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.022	-0.015	40.277	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.036	0.014	36.312	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.827	-0.915	38.646	-0.090	-0.090	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.022	-0.017	38.676	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.094	0.036	30.822	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.819	-0.908	35.897	-0.095	-0.095	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.816	-0.896	37.487	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.058	0.018	31.369	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.067	-0.011	30.434	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.857	0.913	33.791	0.083	0.083	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.047	-0.003	35.990	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.025	-0.032	31.033	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.004	-0.014	31.264	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.032	-0.017	26.690	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.035	-0.010	24.168	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.008	-0.001	19.626	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.026	0.025	22.541	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.010	0.011	19.929	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.072	0.034	20.433	0.025	0.025	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.860	0.925	22.210	0.186	0.186	0.000	0.000	0.000	0.000
249	A	249	CYS	0	0.024	0.027	25.112	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.058	-0.042	25.097	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.007	0.015	26.999	0.007	0.007	0.000	0.000	0.000	0.000

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