FMO DATABASE

FMODB ID: 2N4YR

Calculation Name: 1RC2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-o-octyl-beta-d-glucopyranose

Ligand 3-letter code: BGL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RC2

Chain ID: A

ChEMBL ID:

UniProt ID: P60844

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2537062.413051
FMO2-HF: Nuclear repulsion	2455462.623642
FMO2-HF: Total energy	-81599.789409
FMO2-MP2: Total energy	-81842.434447

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:MET)

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

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.
-14.638	-8.513	12.192	-4.786	-13.527	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.012

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	ARG	1	0.991	0.988	3.889	-2.871	-1.181	-0.005	-0.706	-0.978	0.002
4	A	4	LYS	1	0.882	0.935	2.448	-5.614	-4.348	4.557	-1.615	-4.208	0.005
5	A	5	LEU	0	0.011	0.001	2.542	-2.366	-1.096	2.513	-0.749	-3.033	-0.001
6	A	6	ALA	0	0.035	0.017	5.376	-0.486	-0.378	-0.001	-0.018	-0.090	0.000
7	A	7	ALA	0	0.000	0.001	7.686	-0.217	-0.217	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.718	-0.818	6.923	0.969	0.969	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.071	0.002	9.360	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.056	0.004	11.140	-0.123	-0.123	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.018	12.799	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.040	-0.039	12.471	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.027	0.000	15.063	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.027	-0.016	17.063	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.024	-0.009	17.531	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.009	-0.010	19.064	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.003	-0.006	20.954	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.021	0.019	22.589	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.006	0.007	23.506	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.020	-0.021	23.818	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.060	0.030	25.636	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.013	-0.024	27.491	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.032	-0.031	29.048	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.020	-0.009	29.672	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.051	-0.013	30.376	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.002	-0.001	33.176	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.028	0.000	33.359	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	-0.005	35.190	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.021	-0.019	38.617	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.039	-0.015	41.184	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.850	-0.933	44.595	0.074	0.074	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.002	41.445	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.040	-0.002	38.814	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	-0.010	32.245	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.042	0.025	36.249	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.015	-0.022	33.563	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.026	0.020	32.589	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.045	0.022	32.418	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.022	0.020	28.894	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.014	-0.011	28.203	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.008	0.020	27.678	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.023	0.020	26.852	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.016	-0.006	22.745	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.007	0.023	22.636	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.014	-0.014	22.916	0.033	0.033	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.018	0.011	20.409	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.007	0.001	17.639	0.055	0.055	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.002	0.013	18.604	0.054	0.054	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.006	-0.026	20.158	0.040	0.040	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.007	0.023	14.609	0.078	0.078	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	-0.011	15.192	0.122	0.122	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.007	-0.001	15.846	0.049	0.049	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.012	0.000	16.430	0.051	0.051	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.027	-0.032	11.048	0.089	0.089	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.040	0.028	10.891	0.254	0.254	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.053	-0.024	11.503	0.187	0.187	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.036	0.001	6.375	0.161	0.161	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.086	-0.077	6.575	0.674	0.674	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.024	0.020	7.528	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.020	-0.014	10.329	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.813	0.902	7.380	-0.808	-0.808	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.001	0.007	11.625	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.073	0.016	12.574	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.038	0.027	12.199	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.047	0.024	13.035	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.001	0.015	12.686	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.036	-0.012	7.741	0.060	0.060	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.000	10.493	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.060	0.025	12.542	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.017	0.003	11.094	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.043	-0.009	10.246	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.016	0.011	11.940	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.060	0.036	15.445	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.085	-0.035	14.421	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.784	0.862	12.712	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.014	-0.006	4.172	-0.091	0.022	-0.001	-0.009	-0.103	0.000
77	A	77	PRO	0	0.038	0.009	5.719	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.081	0.032	6.527	-0.163	-0.163	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.861	0.917	4.688	2.665	2.762	-0.001	-0.007	-0.088	0.000
80	A	80	GLU	-1	-0.809	-0.882	2.248	-6.174	-5.808	4.518	-1.394	-3.489	-0.020
81	A	81	VAL	0	-0.011	0.003	3.891	1.018	1.146	0.000	0.038	-0.165	0.000
82	A	82	VAL	0	0.056	0.024	7.081	0.300	0.300	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.039	0.025	4.928	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.016	-0.047	2.658	-0.343	0.744	0.612	-0.326	-1.373	-0.001
85	A	85	VAL	0	-0.003	0.008	6.625	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.020	0.014	8.884	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.003	0.002	6.919	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.032	-0.038	9.070	-0.200	-0.200	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.018	0.002	11.698	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	0.003	11.823	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.027	-0.003	12.930	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.013	-0.003	14.365	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.024	0.006	17.139	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.003	0.001	16.080	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.009	0.004	18.613	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.005	-0.004	20.499	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.016	22.051	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.021	-0.015	21.455	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.019	0.010	24.518	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.008	0.002	26.397	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.018	-0.003	27.610	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.011	-0.016	27.216	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.012	-0.004	30.448	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.023	-0.018	32.096	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.008	0.013	33.808	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.900	0.959	35.605	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.003	-0.017	38.012	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.001	-0.008	40.991	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.048	-0.008	31.552	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.800	-0.903	36.284	0.041	0.041	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.033	0.018	31.301	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.024	0.012	33.325	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.007	0.004	35.510	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.045	-0.047	34.786	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.012	0.008	33.234	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.014	-0.010	26.175	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.038	0.017	28.220	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.008	-0.008	27.359	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.095	-0.059	25.533	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.018	28.623	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.011	-0.007	30.721	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.001	-0.010	33.674	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.895	-0.942	37.522	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.768	0.882	34.392	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.015	0.015	34.334	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.013	-0.015	33.842	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.014	0.015	36.807	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.011	-0.001	38.726	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.032	-0.008	36.413	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.063	0.020	37.015	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.040	0.016	31.718	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.048	0.031	33.344	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.012	0.001	34.201	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.035	0.015	31.218	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.030	-0.007	28.623	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.002	-0.002	29.435	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.019	0.005	30.232	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.687	-0.831	25.191	0.106	0.106	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.014	0.017	24.915	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.023	0.006	25.334	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.004	0.004	26.226	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.007	-0.022	21.258	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.027	-0.008	21.340	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.024	0.004	22.779	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.009	-0.006	18.187	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.025	0.003	15.384	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.004	0.030	19.185	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.001	21.859	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.003	-0.004	15.558	0.017	0.017	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.057	-0.015	16.113	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.049	0.033	18.730	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.041	-0.021	20.426	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.043	-0.049	16.155	0.024	0.024	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.769	-0.845	17.677	0.097	0.097	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.878	0.941	20.068	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.021	0.006	21.369	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.011	0.021	22.002	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.009	-0.014	23.974	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.048	0.028	21.819	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.011	-0.005	20.546	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.023	-0.001	21.577	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.012	0.014	18.848	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.002	-0.003	18.310	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.018	0.008	20.406	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.009	0.014	22.944	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.009	0.000	17.247	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.011	0.006	21.253	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.025	0.006	22.678	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.013	0.017	23.352	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.002	0.002	20.326	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.010	-0.009	23.956	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.015	0.001	27.351	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.004	-0.011	23.681	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	HIS	1	0.845	0.924	23.671	-0.187	-0.187	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.012	-0.010	28.668	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.032	0.012	30.414	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.019	0.017	28.372	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.006	0.029	29.694	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.036	-0.001	31.951	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.053	-0.018	32.812	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.009	-0.042	28.781	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.027	-0.007	29.709	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.016	-0.023	25.342	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.004	0.006	22.568	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.029	-0.027	21.130	0.023	0.023	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.016	-0.015	16.842	0.012	0.012	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.053	0.032	17.063	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.013	-0.001	15.145	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.784	0.892	17.296	-0.154	-0.154	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.007	0.003	20.300	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.011	-0.018	18.465	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.037	-0.011	19.482	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.000	0.005	21.184	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.021	0.006	24.683	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.013	-0.015	21.438	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.001	-0.004	22.603	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.038	-0.003	27.439	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.002	0.024	29.399	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.042	-0.001	31.138	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.020	-0.003	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.036	0.031	28.493	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.024	-0.023	26.325	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.838	-0.903	28.718	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.001	0.000	29.539	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.031	0.003	22.108	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	TRP	0	0.039	-0.008	24.029	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.024	0.027	24.243	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.016	-0.011	24.289	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.026	0.003	15.600	0.016	0.016	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.004	-0.005	20.338	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.030	0.024	22.180	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.010	-0.002	20.017	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.004	16.527	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.003	0.004	18.836	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.042	0.025	21.583	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.029	0.002	18.298	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.044	-0.032	17.088	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.012	0.011	18.953	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.021	0.013	21.539	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.015	-0.005	18.055	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.007	-0.015	18.994	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.003	0.010	21.291	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.009	-0.031	20.136	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.810	0.893	16.288	0.132	0.132	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.036	21.271	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.037	-0.013	24.884	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.031	0.012	21.185	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.918	-0.945	25.264	0.058	0.058	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.814	0.872	25.230	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.896	0.926	16.842	0.031	0.031	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.855	-0.887	23.171	0.002	0.002	0.000	0.000	0.000	0.000

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