FMO DATABASE

FMODB ID: YNZ72

Calculation Name: 5DUR-L-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 5DUR

Chain ID: L

ChEMBL ID:

UniProt ID: Q1WDM0

Base Structure: X-ray

Registration Date: 2023-09-26

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1942931.242126
FMO2-HF: Nuclear repulsion	1865244.589234
FMO2-HF: Total energy	-77686.652892
FMO2-MP2: Total energy	-77914.60581

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(L:3:ALA)

Summations of interaction energy for fragment #1(L:3: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.
-1.046	1.965	0.134	-1.255	-1.889	-0.001

Interaction energy analysis for fragmet #1(L:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.009

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	L	5	THR	0	0.024	0.007	3.204	-0.998	0.846	0.066	-0.890	-1.021	0.000
4	L	6	GLN	0	0.031	0.004	5.418	0.338	0.338	0.000	0.000	0.000	0.000
5	L	7	PRO	0	-0.017	0.010	8.632	-0.003	-0.003	0.000	0.000	0.000	0.000
6	L	8	PRO	0	0.113	0.088	11.168	0.049	0.049	0.000	0.000	0.000	0.000
7	L	9	SER	0	-0.035	-0.011	12.426	0.059	0.059	0.000	0.000	0.000	0.000
8	L	10	VAL	0	0.003	0.015	15.813	-0.025	-0.025	0.000	0.000	0.000	0.000
9	L	11	SER	0	-0.017	-0.008	18.212	0.024	0.024	0.000	0.000	0.000	0.000
10	L	12	GLY	0	0.022	0.008	21.924	-0.010	-0.010	0.000	0.000	0.000	0.000
11	L	13	ALA	0	0.016	0.023	24.978	0.007	0.007	0.000	0.000	0.000	0.000
12	L	14	PRO	0	0.008	-0.004	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
13	L	15	GLY	0	0.018	0.002	29.393	0.001	0.001	0.000	0.000	0.000	0.000
14	L	16	GLN	0	-0.009	0.004	26.151	0.005	0.005	0.000	0.000	0.000	0.000
15	L	17	ARG	1	0.947	0.959	22.441	0.116	0.116	0.000	0.000	0.000	0.000
16	L	18	VAL	0	0.008	0.013	20.365	-0.009	-0.009	0.000	0.000	0.000	0.000
17	L	19	THR	0	-0.036	-0.031	17.202	0.015	0.015	0.000	0.000	0.000	0.000
18	L	20	ILE	0	-0.001	0.011	12.642	-0.017	-0.017	0.000	0.000	0.000	0.000
19	L	21	PRO	0	0.005	0.011	12.625	0.024	0.024	0.000	0.000	0.000	0.000
20	L	22	CYS	0	-0.053	-0.014	8.067	-0.084	-0.084	0.000	0.000	0.000	0.000
21	L	23	THR	0	-0.014	-0.012	7.959	0.251	0.251	0.000	0.000	0.000	0.000
22	L	24	GLY	0	0.046	0.023	5.358	-0.672	-0.672	0.000	0.000	0.000	0.000
23	L	25	GLY	0	0.013	-0.004	5.922	0.072	0.072	0.000	0.000	0.000	0.000
24	L	26	SER	0	-0.024	-0.028	7.051	0.265	0.265	0.000	0.000	0.000	0.000
25	L	27	SER	0	0.019	-0.003	6.023	-0.170	-0.170	0.000	0.000	0.000	0.000
26	L	28	ASN	0	0.034	-0.013	3.711	-0.456	-0.383	0.000	-0.021	-0.052	0.000
27	L	29	ILE	0	-0.015	-0.008	7.542	-0.043	-0.043	0.000	0.000	0.000	0.000
28	L	30	GLY	0	-0.031	-0.019	9.186	0.029	0.029	0.000	0.000	0.000	0.000
29	L	31	ALA	0	-0.041	-0.011	10.452	0.029	0.029	0.000	0.000	0.000	0.000
30	L	32	GLY	0	-0.020	0.003	12.229	0.039	0.039	0.000	0.000	0.000	0.000
31	L	33	TYR	0	-0.021	-0.005	10.596	0.029	0.029	0.000	0.000	0.000	0.000
32	L	34	SER	0	-0.058	-0.038	12.690	-0.078	-0.078	0.000	0.000	0.000	0.000
33	L	35	VAL	0	0.012	0.004	10.097	0.068	0.068	0.000	0.000	0.000	0.000
34	L	36	HIS	0	-0.060	0.003	11.598	-0.085	-0.085	0.000	0.000	0.000	0.000
35	L	37	TRP	0	0.044	0.009	11.852	-0.016	-0.016	0.000	0.000	0.000	0.000
36	L	38	TYR	0	-0.033	-0.033	12.134	-0.005	-0.005	0.000	0.000	0.000	0.000
37	L	39	GLN	0	0.004	0.003	14.839	-0.023	-0.023	0.000	0.000	0.000	0.000
38	L	40	GLN	0	0.018	-0.001	15.760	0.023	0.023	0.000	0.000	0.000	0.000
39	L	41	LEU	0	0.053	0.022	18.078	-0.023	-0.023	0.000	0.000	0.000	0.000
40	L	42	PRO	0	0.005	-0.013	20.940	0.013	0.013	0.000	0.000	0.000	0.000
41	L	43	GLY	0	0.019	0.024	21.528	0.004	0.004	0.000	0.000	0.000	0.000
42	L	44	THR	0	-0.062	-0.013	21.913	0.005	0.005	0.000	0.000	0.000	0.000
43	L	45	ALA	0	0.030	0.008	19.411	0.006	0.006	0.000	0.000	0.000	0.000
44	L	46	PRO	0	-0.005	-0.014	15.078	-0.019	-0.019	0.000	0.000	0.000	0.000
45	L	47	LYS	1	0.984	1.006	17.727	-0.067	-0.067	0.000	0.000	0.000	0.000
46	L	48	LEU	0	-0.029	-0.010	16.741	-0.008	-0.008	0.000	0.000	0.000	0.000
47	L	49	LEU	0	-0.054	-0.018	17.455	-0.021	-0.021	0.000	0.000	0.000	0.000
48	L	50	ILE	0	0.001	-0.011	17.309	-0.019	-0.019	0.000	0.000	0.000	0.000
49	L	51	TYR	0	0.009	0.003	16.367	0.030	0.030	0.000	0.000	0.000	0.000
50	L	52	GLY	0	0.039	0.014	16.817	-0.026	-0.026	0.000	0.000	0.000	0.000
51	L	53	SER	0	0.013	-0.006	17.058	-0.007	-0.007	0.000	0.000	0.000	0.000
52	L	54	ASN	0	-0.015	-0.010	18.845	-0.006	-0.006	0.000	0.000	0.000	0.000
53	L	55	SER	0	0.000	0.007	20.385	-0.004	-0.004	0.000	0.000	0.000	0.000
54	L	56	ARG	1	0.880	0.940	21.309	-0.006	-0.006	0.000	0.000	0.000	0.000
55	L	57	PRO	0	0.018	0.019	21.361	-0.001	-0.001	0.000	0.000	0.000	0.000
56	L	58	SER	0	0.025	0.005	24.281	-0.013	-0.013	0.000	0.000	0.000	0.000
57	L	59	GLY	0	0.057	0.027	27.057	0.006	0.006	0.000	0.000	0.000	0.000
58	L	60	VAL	0	-0.091	-0.027	22.254	-0.006	-0.006	0.000	0.000	0.000	0.000
59	L	61	PRO	0	-0.040	-0.031	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
60	L	62	ASP	-1	-0.809	-0.916	25.828	0.007	0.007	0.000	0.000	0.000	0.000
61	L	63	ARG	1	0.749	0.868	25.725	0.018	0.018	0.000	0.000	0.000	0.000
62	L	64	PHE	0	-0.025	0.005	20.526	-0.009	-0.009	0.000	0.000	0.000	0.000
63	L	65	SER	0	0.024	0.004	21.324	0.010	0.010	0.000	0.000	0.000	0.000
64	L	66	GLY	0	0.039	0.035	17.783	-0.018	-0.018	0.000	0.000	0.000	0.000
65	L	67	SER	0	-0.052	-0.034	17.421	0.007	0.007	0.000	0.000	0.000	0.000
66	L	68	LYS	1	1.001	0.972	13.910	-0.015	-0.015	0.000	0.000	0.000	0.000
67	L	69	SER	0	-0.044	-0.014	15.368	0.039	0.039	0.000	0.000	0.000	0.000
68	L	70	GLY	0	0.081	0.047	14.957	-0.052	-0.052	0.000	0.000	0.000	0.000
69	L	71	THR	0	0.034	0.015	9.620	0.088	0.088	0.000	0.000	0.000	0.000
70	L	72	SER	0	-0.024	0.001	9.794	-0.215	-0.215	0.000	0.000	0.000	0.000
71	L	73	ALA	0	0.002	-0.003	11.657	0.132	0.132	0.000	0.000	0.000	0.000
72	L	74	SER	0	-0.027	-0.022	13.312	-0.068	-0.068	0.000	0.000	0.000	0.000
73	L	75	LEU	0	0.019	0.037	15.471	0.052	0.052	0.000	0.000	0.000	0.000
74	L	76	ALA	0	-0.047	-0.039	16.919	-0.021	-0.021	0.000	0.000	0.000	0.000
75	L	77	ILE	0	0.028	0.015	19.501	0.020	0.020	0.000	0.000	0.000	0.000
76	L	78	THR	0	-0.017	-0.012	22.685	-0.007	-0.007	0.000	0.000	0.000	0.000
77	L	79	GLY	0	0.056	0.022	26.324	0.008	0.008	0.000	0.000	0.000	0.000
78	L	80	LEU	0	-0.054	-0.014	23.351	0.008	0.008	0.000	0.000	0.000	0.000
79	L	81	ARG	1	0.999	1.000	26.889	0.006	0.006	0.000	0.000	0.000	0.000
80	L	82	PRO	0	0.065	0.018	26.873	-0.002	-0.002	0.000	0.000	0.000	0.000
81	L	83	GLU	-1	-0.932	-0.966	26.804	0.005	0.005	0.000	0.000	0.000	0.000
82	L	84	ASP	-1	-0.822	-0.891	23.108	-0.013	-0.013	0.000	0.000	0.000	0.000
83	L	85	GLU	-1	-0.836	-0.923	21.974	-0.048	-0.048	0.000	0.000	0.000	0.000
84	L	86	ALA	0	-0.050	-0.018	19.727	0.014	0.014	0.000	0.000	0.000	0.000
85	L	87	ASP	-1	-0.835	-0.908	14.573	-0.046	-0.046	0.000	0.000	0.000	0.000
86	L	88	TYR	0	-0.039	-0.039	14.458	0.041	0.041	0.000	0.000	0.000	0.000
87	L	89	TYR	0	0.007	0.014	9.432	-0.058	-0.058	0.000	0.000	0.000	0.000
88	L	91	GLN	0	0.069	0.029	7.648	-0.064	-0.064	0.000	0.000	0.000	0.000
89	L	92	SER	0	-0.012	-0.010	7.359	-0.238	-0.238	0.000	0.000	0.000	0.000
90	L	93	TYR	0	0.000	0.012	7.828	0.433	0.433	0.000	0.000	0.000	0.000
91	L	94	ASP	-1	-0.749	-0.828	5.122	1.752	1.770	-0.001	-0.001	-0.015	0.000
92	L	95	SER	0	-0.005	-0.014	7.567	-0.042	-0.042	0.000	0.000	0.000	0.000
93	L	96	SER	0	-0.016	-0.011	7.303	-0.421	-0.421	0.000	0.000	0.000	0.000
94	L	97	LEU	0	-0.010	-0.001	9.406	0.135	0.135	0.000	0.000	0.000	0.000
95	L	98	SER	0	-0.069	-0.033	12.262	0.022	0.022	0.000	0.000	0.000	0.000
96	L	99	GLY	0	0.012	0.019	10.914	-0.062	-0.062	0.000	0.000	0.000	0.000
97	L	100	SER	0	0.010	-0.002	7.478	-0.127	-0.127	0.000	0.000	0.000	0.000
98	L	101	GLN	0	-0.038	-0.018	8.643	0.111	0.111	0.000	0.000	0.000	0.000
99	L	102	VAL	0	0.008	0.013	3.323	-0.130	0.441	0.063	-0.179	-0.455	0.000
100	L	103	PHE	0	0.025	-0.007	4.234	-1.072	-1.010	-0.001	-0.013	-0.047	0.000
101	L	104	GLY	0	0.022	0.018	3.714	-0.292	0.151	0.007	-0.151	-0.299	-0.001
102	L	105	ALA	0	-0.024	-0.022	5.489	0.315	0.315	0.000	0.000	0.000	0.000
103	L	106	GLY	0	-0.004	0.004	6.736	0.070	0.070	0.000	0.000	0.000	0.000
104	L	107	THR	0	-0.087	-0.087	10.051	-0.083	-0.083	0.000	0.000	0.000	0.000
105	L	108	ARG	1	0.938	0.969	12.716	0.080	0.080	0.000	0.000	0.000	0.000
106	L	109	VAL	0	-0.048	-0.024	16.233	-0.023	-0.023	0.000	0.000	0.000	0.000
107	L	110	THR	0	-0.019	-0.013	19.118	0.021	0.021	0.000	0.000	0.000	0.000
108	L	111	VAL	0	-0.028	-0.036	22.232	-0.008	-0.008	0.000	0.000	0.000	0.000
109	L	112	LEU	0	0.034	-0.010	25.240	0.006	0.006	0.000	0.000	0.000	0.000
110	L	113	GLY	0	-0.063	-0.007	28.060	0.002	0.002	0.000	0.000	0.000	0.000
111	L	114	GLN	0	-0.065	-0.042	27.663	0.012	0.012	0.000	0.000	0.000	0.000
112	L	115	PRO	0	0.006	0.018	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
113	L	116	LYS	1	0.975	0.987	34.692	0.030	0.030	0.000	0.000	0.000	0.000
114	L	117	ALA	0	-0.014	0.002	35.161	0.003	0.003	0.000	0.000	0.000	0.000
115	L	118	ASN	0	-0.021	-0.032	36.141	-0.004	-0.004	0.000	0.000	0.000	0.000
116	L	119	PRO	0	0.021	0.011	36.361	0.002	0.002	0.000	0.000	0.000	0.000
117	L	120	THR	0	0.018	0.029	38.005	0.000	0.000	0.000	0.000	0.000	0.000
118	L	121	VAL	0	-0.027	-0.026	39.110	0.001	0.001	0.000	0.000	0.000	0.000
119	L	122	THR	0	-0.011	-0.006	40.718	0.000	0.000	0.000	0.000	0.000	0.000
120	L	123	LEU	0	-0.036	-0.010	41.540	0.000	0.000	0.000	0.000	0.000	0.000
121	L	124	PHE	0	-0.007	-0.001	42.433	0.000	0.000	0.000	0.000	0.000	0.000
122	L	125	PRO	0	0.007	-0.003	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
123	L	126	PRO	0	0.034	0.029	46.540	0.001	0.001	0.000	0.000	0.000	0.000
124	L	127	SER	0	0.050	0.020	46.864	-0.001	-0.001	0.000	0.000	0.000	0.000
125	L	128	SER	0	-0.005	-0.027	49.088	0.000	0.000	0.000	0.000	0.000	0.000
126	L	129	GLU	-1	-0.900	-0.952	48.378	0.020	0.020	0.000	0.000	0.000	0.000
127	L	130	GLU	-1	-0.834	-0.909	43.999	0.012	0.012	0.000	0.000	0.000	0.000
128	L	131	LEU	0	-0.022	-0.013	48.269	-0.001	-0.001	0.000	0.000	0.000	0.000
129	L	132	GLN	0	-0.084	-0.027	51.078	0.000	0.000	0.000	0.000	0.000	0.000
130	L	133	ALA	0	-0.002	0.008	48.429	0.000	0.000	0.000	0.000	0.000	0.000
131	L	134	ASN	0	-0.078	-0.051	49.096	-0.001	-0.001	0.000	0.000	0.000	0.000
132	L	135	LYS	1	0.939	0.959	43.754	-0.010	-0.010	0.000	0.000	0.000	0.000
133	L	136	ALA	0	0.013	-0.010	45.634	0.000	0.000	0.000	0.000	0.000	0.000
134	L	137	THR	0	0.017	0.012	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
135	L	138	LEU	0	-0.061	0.001	43.073	0.001	0.001	0.000	0.000	0.000	0.000
136	L	139	VAL	0	0.031	0.015	38.705	-0.001	-0.001	0.000	0.000	0.000	0.000
137	L	140	CYS	0	-0.106	-0.025	38.840	-0.002	-0.002	0.000	0.000	0.000	0.000
138	L	141	LEU	0	0.006	-0.005	36.584	0.000	0.000	0.000	0.000	0.000	0.000
139	L	142	ILE	0	-0.018	-0.010	34.764	-0.001	-0.001	0.000	0.000	0.000	0.000
140	L	143	SER	0	0.031	0.004	34.593	0.001	0.001	0.000	0.000	0.000	0.000
141	L	144	ASP	-1	-0.799	-0.899	34.123	-0.001	-0.001	0.000	0.000	0.000	0.000
142	L	145	PHE	0	-0.058	-0.015	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
143	L	146	TYR	0	0.045	0.019	27.301	-0.001	-0.001	0.000	0.000	0.000	0.000
144	L	147	PRO	0	0.064	0.016	29.038	0.002	0.002	0.000	0.000	0.000	0.000
145	L	148	GLY	0	0.036	-0.002	27.904	0.004	0.004	0.000	0.000	0.000	0.000
146	L	149	ALA	0	-0.008	-0.003	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
147	L	150	VAL	0	-0.012	-0.009	30.032	0.002	0.002	0.000	0.000	0.000	0.000
148	L	151	THR	0	-0.001	0.007	32.181	-0.001	-0.001	0.000	0.000	0.000	0.000
149	L	152	VAL	0	0.024	0.006	34.755	0.002	0.002	0.000	0.000	0.000	0.000
150	L	153	ALA	0	-0.046	-0.025	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
151	L	154	TRP	0	0.066	0.022	38.277	0.001	0.001	0.000	0.000	0.000	0.000
152	L	155	LYS	1	0.843	0.922	42.420	0.017	0.017	0.000	0.000	0.000	0.000
153	L	156	ALA	0	0.089	0.045	46.099	0.002	0.002	0.000	0.000	0.000	0.000
154	L	157	ASP	-1	-0.812	-0.915	49.017	-0.008	-0.008	0.000	0.000	0.000	0.000
155	L	158	GLY	0	-0.025	-0.013	49.826	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	159	SER	0	-0.041	-0.006	49.168	-0.002	-0.002	0.000	0.000	0.000	0.000
157	L	160	PRO	0	-0.027	-0.036	43.882	0.001	0.001	0.000	0.000	0.000	0.000
158	L	161	VAL	0	0.033	0.031	42.663	0.000	0.000	0.000	0.000	0.000	0.000
159	L	162	LYS	1	0.909	0.939	40.538	0.024	0.024	0.000	0.000	0.000	0.000
160	L	163	ALA	0	0.029	0.010	39.234	-0.001	-0.001	0.000	0.000	0.000	0.000
161	L	164	GLY	0	0.070	0.040	38.963	0.001	0.001	0.000	0.000	0.000	0.000
162	L	165	VAL	0	-0.049	-0.011	35.735	0.002	0.002	0.000	0.000	0.000	0.000
163	L	166	GLU	-1	-0.872	-0.929	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
164	L	167	THR	0	-0.048	-0.031	31.678	0.002	0.002	0.000	0.000	0.000	0.000
165	L	168	THR	0	0.037	0.034	28.758	0.000	0.000	0.000	0.000	0.000	0.000
166	L	169	THR	0	-0.005	-0.004	24.670	-0.004	-0.004	0.000	0.000	0.000	0.000
167	L	170	PRO	0	-0.043	-0.030	26.829	0.006	0.006	0.000	0.000	0.000	0.000
168	L	171	SER	0	0.023	0.014	24.999	-0.002	-0.002	0.000	0.000	0.000	0.000
169	L	172	LYS	1	0.832	0.931	23.300	0.026	0.026	0.000	0.000	0.000	0.000
170	L	173	GLN	0	-0.024	-0.017	25.849	0.009	0.009	0.000	0.000	0.000	0.000
171	L	174	SER	0	-0.006	-0.011	27.220	-0.003	-0.003	0.000	0.000	0.000	0.000
172	L	175	ASN	0	0.012	0.007	28.937	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	176	ASN	0	-0.021	-0.009	26.879	-0.005	-0.005	0.000	0.000	0.000	0.000
174	L	177	LYS	1	0.928	0.984	28.750	0.002	0.002	0.000	0.000	0.000	0.000
175	L	178	TYR	0	-0.016	-0.006	24.465	0.001	0.001	0.000	0.000	0.000	0.000
176	L	179	ALA	0	0.034	0.024	29.631	0.001	0.001	0.000	0.000	0.000	0.000
177	L	180	ALA	0	-0.029	-0.028	29.926	-0.002	-0.002	0.000	0.000	0.000	0.000
178	L	181	SER	0	0.002	0.005	31.928	0.002	0.002	0.000	0.000	0.000	0.000
179	L	182	SER	0	-0.006	0.007	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
180	L	183	TYR	0	0.041	0.018	33.986	0.002	0.002	0.000	0.000	0.000	0.000
181	L	184	LEU	0	0.000	0.006	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
182	L	185	SER	0	-0.013	-0.009	39.509	0.002	0.002	0.000	0.000	0.000	0.000
183	L	186	LEU	0	-0.016	-0.021	42.011	-0.002	-0.002	0.000	0.000	0.000	0.000
184	L	187	THR	0	-0.002	0.002	45.734	0.002	0.002	0.000	0.000	0.000	0.000
185	L	188	PRO	0	0.036	0.012	48.602	-0.001	-0.001	0.000	0.000	0.000	0.000
186	L	189	GLU	-1	-0.909	-0.948	51.378	0.000	0.000	0.000	0.000	0.000	0.000
187	L	190	GLN	0	0.023	0.019	47.804	0.000	0.000	0.000	0.000	0.000	0.000
188	L	191	TRP	0	0.009	-0.004	49.426	-0.001	-0.001	0.000	0.000	0.000	0.000
189	L	192	LYS	1	0.913	0.942	51.274	-0.005	-0.005	0.000	0.000	0.000	0.000
190	L	193	SER	0	-0.012	-0.002	54.475	0.000	0.000	0.000	0.000	0.000	0.000
191	L	194	HIS	0	-0.075	-0.017	52.055	0.000	0.000	0.000	0.000	0.000	0.000
192	L	195	ARG	1	0.942	0.974	54.595	0.008	0.008	0.000	0.000	0.000	0.000
193	L	196	SER	0	-0.066	-0.030	52.100	0.000	0.000	0.000	0.000	0.000	0.000
194	L	197	TYR	0	0.034	0.011	46.397	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	198	SER	0	0.016	0.012	46.612	0.001	0.001	0.000	0.000	0.000	0.000
196	L	200	GLN	0	0.007	-0.007	42.107	-0.002	-0.002	0.000	0.000	0.000	0.000
197	L	201	VAL	0	0.017	0.013	36.819	-0.001	-0.001	0.000	0.000	0.000	0.000
198	L	202	THR	0	0.018	0.021	37.487	0.001	0.001	0.000	0.000	0.000	0.000
199	L	203	HIS	1	0.861	0.917	33.108	0.029	0.029	0.000	0.000	0.000	0.000
200	L	204	GLU	-1	-0.951	-0.975	33.223	-0.046	-0.046	0.000	0.000	0.000	0.000
201	L	205	GLY	0	0.018	0.011	36.577	0.001	0.001	0.000	0.000	0.000	0.000
202	L	206	SER	0	-0.034	-0.004	39.679	0.002	0.002	0.000	0.000	0.000	0.000
203	L	207	THR	0	-0.008	-0.014	40.476	-0.001	-0.001	0.000	0.000	0.000	0.000
204	L	208	VAL	0	-0.026	-0.008	41.859	0.001	0.001	0.000	0.000	0.000	0.000
205	L	209	GLU	-1	-0.887	-0.958	43.010	-0.013	-0.013	0.000	0.000	0.000	0.000
206	L	210	LYS	1	0.886	0.957	44.132	0.007	0.007	0.000	0.000	0.000	0.000
207	L	211	THR	0	0.038	-0.003	46.451	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	212	VAL	0	-0.028	-0.002	47.669	0.001	0.001	0.000	0.000	0.000	0.000
209	L	213	ALA	0	0.053	0.000	50.191	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	214	PRO	0	-0.017	0.017	53.100	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:3:ALA)