FMO DATABASE

FMODB ID: ZYLMN

Calculation Name: 2WGL-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WGL

Chain ID: C

ChEMBL ID:

UniProt ID: Q09065

Base Structure: X-ray

Registration Date: 2023-03-14

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2493655.556297
FMO2-HF: Nuclear repulsion	2410665.107431
FMO2-HF: Total energy	-82990.448866
FMO2-MP2: Total energy	-83231.543706

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(C:25:ASN)

Summations of interaction energy for fragment #1(C:25:ASN)

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.
-0.768	2.891	0.125	-1.708	-2.075	0.003

Interaction energy analysis for fragmet #1(C:25:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.000

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	C	27	ALA	0	-0.025	-0.019	2.902	0.282	3.526	0.124	-1.669	-1.699	0.003
4	C	28	HIS	0	-0.016	-0.005	4.377	0.392	0.662	0.002	-0.035	-0.236	0.000
5	C	29	VAL	0	-0.022	-0.011	6.708	0.564	0.564	0.000	0.000	0.000	0.000
6	C	30	ASP	-1	-0.815	-0.902	7.817	0.469	0.469	0.000	0.000	0.000	0.000
7	C	31	ASN	0	0.027	-0.012	9.555	-0.327	-0.327	0.000	0.000	0.000	0.000
8	C	32	GLU	-1	-0.856	-0.909	11.563	0.374	0.374	0.000	0.000	0.000	0.000
9	C	33	PHE	0	-0.033	-0.012	14.051	-0.036	-0.036	0.000	0.000	0.000	0.000
10	C	34	LEU	0	0.032	0.023	11.095	0.012	0.012	0.000	0.000	0.000	0.000
11	C	35	ILE	0	0.003	-0.007	14.381	0.016	0.016	0.000	0.000	0.000	0.000
12	C	36	LEU	0	-0.031	-0.008	16.668	0.016	0.016	0.000	0.000	0.000	0.000
13	C	37	GLN	0	0.016	0.008	15.711	-0.017	-0.017	0.000	0.000	0.000	0.000
14	C	38	VAL	0	-0.049	-0.028	16.470	-0.012	-0.012	0.000	0.000	0.000	0.000
15	C	39	ASN	0	-0.082	-0.073	19.313	0.034	0.034	0.000	0.000	0.000	0.000
16	C	40	ASP	-1	-0.833	-0.906	22.311	-0.145	-0.145	0.000	0.000	0.000	0.000
17	C	41	ALA	0	-0.045	-0.025	24.286	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	42	VAL	0	-0.055	-0.027	25.254	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	43	PHE	0	0.025	0.026	18.250	-0.034	-0.034	0.000	0.000	0.000	0.000
20	C	44	PRO	0	0.015	0.028	22.020	0.032	0.032	0.000	0.000	0.000	0.000
21	C	45	ILE	0	-0.044	-0.024	22.562	-0.007	-0.007	0.000	0.000	0.000	0.000
22	C	46	GLY	0	0.011	-0.006	25.217	0.009	0.009	0.000	0.000	0.000	0.000
23	C	47	SER	0	-0.029	-0.029	29.039	0.006	0.006	0.000	0.000	0.000	0.000
24	C	48	TYR	0	0.013	0.008	26.177	0.014	0.014	0.000	0.000	0.000	0.000
25	C	49	THR	0	0.003	-0.014	31.484	0.001	0.001	0.000	0.000	0.000	0.000
26	C	50	HIS	1	0.813	0.898	30.625	-0.027	-0.027	0.000	0.000	0.000	0.000
27	C	51	SER	0	0.033	0.021	35.810	0.005	0.005	0.000	0.000	0.000	0.000
28	C	52	PHE	0	0.009	-0.003	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	53	GLY	0	0.034	0.035	40.005	0.001	0.001	0.000	0.000	0.000	0.000
30	C	54	LEU	0	-0.046	0.001	41.224	0.005	0.005	0.000	0.000	0.000	0.000
31	C	55	GLU	-1	-0.848	-0.926	43.150	-0.013	-0.013	0.000	0.000	0.000	0.000
32	C	56	THR	0	0.050	0.016	45.642	0.001	0.001	0.000	0.000	0.000	0.000
33	C	57	TYR	0	-0.012	-0.009	45.321	0.002	0.002	0.000	0.000	0.000	0.000
34	C	58	ILE	0	0.010	0.024	45.102	0.001	0.001	0.000	0.000	0.000	0.000
35	C	59	GLN	0	-0.036	-0.020	48.363	0.002	0.002	0.000	0.000	0.000	0.000
36	C	60	GLN	0	-0.010	-0.006	51.731	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	61	LYS	1	0.848	0.911	52.747	0.004	0.004	0.000	0.000	0.000	0.000
38	C	62	LYS	1	0.905	0.956	50.478	-0.019	-0.019	0.000	0.000	0.000	0.000
39	C	63	VAL	0	-0.004	0.002	45.337	0.003	0.003	0.000	0.000	0.000	0.000
40	C	64	THR	0	-0.007	-0.010	48.769	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	65	ASN	0	0.051	0.049	49.048	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	66	LYS	1	0.906	0.943	44.586	-0.026	-0.026	0.000	0.000	0.000	0.000
43	C	67	GLU	-1	-0.840	-0.907	45.283	0.029	0.029	0.000	0.000	0.000	0.000
44	C	68	SER	0	0.035	-0.008	46.571	0.003	0.003	0.000	0.000	0.000	0.000
45	C	69	ALA	0	0.021	0.008	43.204	0.002	0.002	0.000	0.000	0.000	0.000
46	C	70	LEU	0	-0.007	0.004	40.670	0.003	0.003	0.000	0.000	0.000	0.000
47	C	71	GLU	-1	-0.790	-0.891	42.059	0.067	0.067	0.000	0.000	0.000	0.000
48	C	72	TYR	0	-0.022	-0.021	40.623	0.005	0.005	0.000	0.000	0.000	0.000
49	C	73	LEU	0	-0.008	-0.009	37.346	0.003	0.003	0.000	0.000	0.000	0.000
50	C	74	LYS	1	0.815	0.894	38.684	-0.061	-0.061	0.000	0.000	0.000	0.000
51	C	75	ALA	0	0.017	0.034	39.625	0.008	0.008	0.000	0.000	0.000	0.000
52	C	76	ASN	0	0.002	0.015	36.613	0.005	0.005	0.000	0.000	0.000	0.000
53	C	77	LEU	0	-0.025	-0.025	33.385	0.006	0.006	0.000	0.000	0.000	0.000
54	C	78	SER	0	-0.038	-0.047	35.286	0.011	0.011	0.000	0.000	0.000	0.000
55	C	79	SER	0	0.014	-0.011	37.652	0.004	0.004	0.000	0.000	0.000	0.000
56	C	80	GLN	0	-0.002	-0.007	36.229	0.003	0.003	0.000	0.000	0.000	0.000
57	C	81	PHE	0	-0.021	-0.008	29.463	0.005	0.005	0.000	0.000	0.000	0.000
58	C	82	LEU	0	0.024	0.012	32.103	0.010	0.010	0.000	0.000	0.000	0.000
59	C	83	TYR	0	0.047	0.020	32.089	0.015	0.015	0.000	0.000	0.000	0.000
60	C	84	THR	0	0.046	0.038	31.841	0.006	0.006	0.000	0.000	0.000	0.000
61	C	85	GLU	-1	-0.818	-0.889	29.024	0.072	0.072	0.000	0.000	0.000	0.000
62	C	86	MET	0	-0.029	-0.008	27.624	0.010	0.010	0.000	0.000	0.000	0.000
63	C	87	LEU	0	0.028	0.026	27.232	0.030	0.030	0.000	0.000	0.000	0.000
64	C	88	SER	0	-0.018	-0.024	27.469	0.023	0.023	0.000	0.000	0.000	0.000
65	C	89	LEU	0	-0.040	-0.005	21.877	0.024	0.024	0.000	0.000	0.000	0.000
66	C	90	LYS	1	0.795	0.895	22.909	-0.291	-0.291	0.000	0.000	0.000	0.000
67	C	91	LEU	0	0.035	0.027	23.468	0.044	0.044	0.000	0.000	0.000	0.000
68	C	92	THR	0	-0.081	-0.054	21.616	0.034	0.034	0.000	0.000	0.000	0.000
69	C	93	TYR	0	-0.012	-0.016	16.615	0.048	0.048	0.000	0.000	0.000	0.000
70	C	94	GLU	-1	-0.817	-0.918	18.948	0.490	0.490	0.000	0.000	0.000	0.000
71	C	95	SER	0	-0.037	-0.023	20.446	0.044	0.044	0.000	0.000	0.000	0.000
72	C	96	ALA	0	-0.007	-0.006	16.631	0.014	0.014	0.000	0.000	0.000	0.000
73	C	97	LEU	0	-0.006	0.003	14.555	0.100	0.100	0.000	0.000	0.000	0.000
74	C	98	GLN	0	-0.031	-0.007	16.593	0.033	0.033	0.000	0.000	0.000	0.000
75	C	99	GLN	0	-0.021	-0.010	13.995	-0.042	-0.042	0.000	0.000	0.000	0.000
76	C	100	ASP	-1	-0.781	-0.868	17.901	0.274	0.274	0.000	0.000	0.000	0.000
77	C	101	LEU	0	0.009	-0.012	19.494	-0.033	-0.033	0.000	0.000	0.000	0.000
78	C	102	LYS	1	0.933	0.972	21.700	-0.226	-0.226	0.000	0.000	0.000	0.000
79	C	103	LYS	1	0.826	0.885	24.476	-0.411	-0.411	0.000	0.000	0.000	0.000
80	C	104	ILE	0	-0.022	0.008	19.598	-0.025	-0.025	0.000	0.000	0.000	0.000
81	C	105	LEU	0	-0.012	-0.006	23.468	-0.031	-0.031	0.000	0.000	0.000	0.000
82	C	106	GLY	0	-0.001	0.006	25.958	-0.023	-0.023	0.000	0.000	0.000	0.000
83	C	107	VAL	0	0.021	0.011	26.578	-0.017	-0.017	0.000	0.000	0.000	0.000
84	C	108	GLU	-1	-0.729	-0.803	23.937	0.087	0.087	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.907	-0.939	28.304	0.070	0.070	0.000	0.000	0.000	0.000
86	C	110	VAL	0	0.030	0.007	31.325	-0.012	-0.012	0.000	0.000	0.000	0.000
87	C	111	ILE	0	0.037	0.024	28.821	-0.009	-0.009	0.000	0.000	0.000	0.000
88	C	112	MET	0	-0.098	-0.021	32.015	-0.014	-0.014	0.000	0.000	0.000	0.000
89	C	113	LEU	0	-0.017	-0.024	33.644	-0.009	-0.009	0.000	0.000	0.000	0.000
90	C	114	SER	0	-0.031	-0.014	35.805	0.000	0.000	0.000	0.000	0.000	0.000
91	C	115	THR	0	-0.096	-0.044	34.572	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	116	SER	0	-0.039	-0.017	37.074	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	117	PRO	0	0.057	0.009	40.215	0.003	0.003	0.000	0.000	0.000	0.000
94	C	118	MET	0	0.034	0.035	39.079	0.003	0.003	0.000	0.000	0.000	0.000
95	C	119	GLU	-1	-0.867	-0.947	37.837	-0.017	-0.017	0.000	0.000	0.000	0.000
96	C	120	LEU	0	-0.002	0.007	35.401	-0.008	-0.008	0.000	0.000	0.000	0.000
97	C	121	ARG	1	0.889	0.931	33.538	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	122	LEU	0	-0.008	-0.009	33.116	-0.003	-0.003	0.000	0.000	0.000	0.000
99	C	123	ALA	0	-0.055	-0.022	32.598	-0.012	-0.012	0.000	0.000	0.000	0.000
100	C	124	ASN	0	0.054	0.023	30.562	-0.016	-0.016	0.000	0.000	0.000	0.000
101	C	125	GLN	0	0.017	0.014	28.724	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	126	LYS	1	0.906	0.954	27.694	0.076	0.076	0.000	0.000	0.000	0.000
103	C	127	LEU	0	-0.012	-0.004	26.786	-0.019	-0.019	0.000	0.000	0.000	0.000
104	C	128	GLY	0	0.057	0.030	24.190	-0.011	-0.011	0.000	0.000	0.000	0.000
105	C	129	ASN	0	-0.010	-0.006	22.822	-0.029	-0.029	0.000	0.000	0.000	0.000
106	C	130	ARG	1	0.854	0.925	22.591	0.201	0.201	0.000	0.000	0.000	0.000
107	C	131	PHE	0	0.025	0.029	18.120	-0.052	-0.052	0.000	0.000	0.000	0.000
108	C	132	ILE	0	0.012	0.009	17.985	-0.046	-0.046	0.000	0.000	0.000	0.000
109	C	133	LYS	1	0.865	0.925	17.757	0.178	0.178	0.000	0.000	0.000	0.000
110	C	134	THR	0	-0.037	-0.029	19.022	-0.067	-0.067	0.000	0.000	0.000	0.000
111	C	135	LEU	0	-0.008	-0.005	14.093	-0.074	-0.074	0.000	0.000	0.000	0.000
112	C	136	GLN	0	0.014	0.000	14.382	-0.078	-0.078	0.000	0.000	0.000	0.000
113	C	137	ALA	0	-0.017	0.006	15.330	-0.091	-0.091	0.000	0.000	0.000	0.000
114	C	138	MET	0	-0.065	-0.015	13.745	-0.051	-0.051	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.016	-0.029	12.148	-0.274	-0.274	0.000	0.000	0.000	0.000
116	C	140	GLU	-1	-0.921	-0.941	9.306	-2.067	-2.067	0.000	0.000	0.000	0.000
117	C	141	LEU	0	-0.058	-0.022	7.796	-0.809	-0.809	0.000	0.000	0.000	0.000
118	C	142	ASP	-1	-0.846	-0.918	4.752	-0.853	-0.708	-0.001	-0.004	-0.140	0.000
119	C	143	MET	0	-0.053	-0.015	6.738	0.503	0.503	0.000	0.000	0.000	0.000
120	C	144	GLY	0	0.061	0.033	7.666	0.485	0.485	0.000	0.000	0.000	0.000
121	C	145	GLU	-1	-0.929	-0.970	8.533	-0.123	-0.123	0.000	0.000	0.000	0.000
122	C	146	PHE	0	-0.009	0.006	11.234	-0.129	-0.129	0.000	0.000	0.000	0.000
123	C	147	PHE	0	0.064	0.028	12.211	-0.121	-0.121	0.000	0.000	0.000	0.000
124	C	148	ASN	0	-0.002	-0.012	11.028	-0.135	-0.135	0.000	0.000	0.000	0.000
125	C	149	ALA	0	-0.011	-0.010	14.464	-0.036	-0.036	0.000	0.000	0.000	0.000
126	C	150	TYR	0	-0.022	-0.048	16.745	-0.024	-0.024	0.000	0.000	0.000	0.000
127	C	151	ALA	0	-0.017	-0.010	16.855	-0.028	-0.028	0.000	0.000	0.000	0.000
128	C	152	GLN	0	-0.047	-0.014	18.063	-0.034	-0.034	0.000	0.000	0.000	0.000
129	C	153	LYS	1	0.854	0.925	20.460	-0.072	-0.072	0.000	0.000	0.000	0.000
130	C	154	THR	0	-0.023	-0.034	22.032	0.006	0.006	0.000	0.000	0.000	0.000
131	C	155	LYS	1	0.844	0.920	24.101	-0.081	-0.081	0.000	0.000	0.000	0.000
132	C	156	ASP	-1	-0.818	-0.910	27.680	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	157	PRO	0	0.009	0.035	23.534	0.016	0.016	0.000	0.000	0.000	0.000
134	C	158	THR	0	0.006	-0.020	25.115	-0.016	-0.016	0.000	0.000	0.000	0.000
135	C	159	HIS	0	0.007	-0.005	22.790	0.001	0.001	0.000	0.000	0.000	0.000
136	C	160	ALA	0	0.035	0.024	23.179	0.009	0.009	0.000	0.000	0.000	0.000
137	C	161	THR	0	-0.001	-0.009	23.179	0.023	0.023	0.000	0.000	0.000	0.000
138	C	162	SER	0	0.042	0.003	20.099	0.033	0.033	0.000	0.000	0.000	0.000
139	C	163	TYR	0	-0.061	-0.027	18.667	0.017	0.017	0.000	0.000	0.000	0.000
140	C	164	GLY	0	0.047	0.024	18.499	0.049	0.049	0.000	0.000	0.000	0.000
141	C	165	VAL	0	0.008	-0.003	15.976	0.093	0.093	0.000	0.000	0.000	0.000
142	C	166	PHE	0	0.006	0.000	13.853	0.123	0.123	0.000	0.000	0.000	0.000
143	C	167	ALA	0	0.014	0.005	13.634	0.099	0.099	0.000	0.000	0.000	0.000
144	C	168	ALA	0	-0.011	0.000	14.030	0.152	0.152	0.000	0.000	0.000	0.000
145	C	169	SER	0	-0.056	-0.046	11.259	0.238	0.238	0.000	0.000	0.000	0.000
146	C	170	LEU	0	-0.007	0.008	8.645	0.300	0.300	0.000	0.000	0.000	0.000
147	C	171	GLY	0	-0.001	0.007	9.863	0.228	0.228	0.000	0.000	0.000	0.000
148	C	172	ILE	0	-0.033	-0.005	11.562	-0.072	-0.072	0.000	0.000	0.000	0.000
149	C	173	GLU	-1	-0.757	-0.880	14.168	0.472	0.472	0.000	0.000	0.000	0.000
150	C	174	LEU	0	0.066	0.041	17.437	-0.095	-0.095	0.000	0.000	0.000	0.000
151	C	175	LYS	1	0.862	0.892	20.173	-0.420	-0.420	0.000	0.000	0.000	0.000
152	C	176	LYS	1	0.743	0.872	16.847	-0.394	-0.394	0.000	0.000	0.000	0.000
153	C	177	ALA	0	0.035	0.020	18.363	-0.065	-0.065	0.000	0.000	0.000	0.000
154	C	178	LEU	0	0.027	0.019	20.051	-0.066	-0.066	0.000	0.000	0.000	0.000
155	C	179	ARG	1	0.848	0.922	21.568	-0.387	-0.387	0.000	0.000	0.000	0.000
156	C	180	HIS	0	-0.023	-0.010	20.261	0.001	0.001	0.000	0.000	0.000	0.000
157	C	181	TYR	0	0.021	-0.003	23.071	-0.033	-0.033	0.000	0.000	0.000	0.000
158	C	182	LEU	0	-0.004	0.002	24.504	-0.028	-0.028	0.000	0.000	0.000	0.000
159	C	183	TYR	0	0.008	0.018	26.800	-0.018	-0.018	0.000	0.000	0.000	0.000
160	C	184	ALA	0	0.056	0.033	25.350	-0.018	-0.018	0.000	0.000	0.000	0.000
161	C	185	GLN	0	0.037	0.023	26.091	-0.027	-0.027	0.000	0.000	0.000	0.000
162	C	186	THR	0	-0.008	-0.022	29.769	-0.008	-0.008	0.000	0.000	0.000	0.000
163	C	187	SER	0	-0.023	0.000	30.390	-0.009	-0.009	0.000	0.000	0.000	0.000
164	C	188	ASN	0	-0.002	-0.004	31.220	0.000	0.000	0.000	0.000	0.000	0.000
165	C	189	MET	0	0.026	0.018	32.835	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	190	VAL	0	0.007	0.016	35.589	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	191	ILE	0	-0.001	-0.005	34.620	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	192	ASN	0	-0.011	-0.007	37.207	0.000	0.000	0.000	0.000	0.000	0.000
169	C	193	CYS	0	0.013	0.012	39.015	0.000	0.000	0.000	0.000	0.000	0.000
170	C	194	VAL	0	-0.037	-0.024	39.975	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	195	LYS	1	0.923	0.958	36.972	0.055	0.055	0.000	0.000	0.000	0.000
172	C	196	SER	0	-0.028	-0.020	42.483	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	197	VAL	0	-0.060	0.002	45.030	0.001	0.001	0.000	0.000	0.000	0.000
174	C	198	PRO	0	-0.010	0.010	46.060	0.000	0.000	0.000	0.000	0.000	0.000
175	C	199	LEU	0	-0.026	-0.027	42.988	0.005	0.005	0.000	0.000	0.000	0.000
176	C	200	SER	0	-0.010	-0.037	45.072	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	201	GLN	0	0.090	0.017	39.881	0.004	0.004	0.000	0.000	0.000	0.000
178	C	202	ASN	0	0.037	0.016	40.509	0.002	0.002	0.000	0.000	0.000	0.000
179	C	203	ASP	-1	-0.818	-0.880	42.115	0.015	0.015	0.000	0.000	0.000	0.000
180	C	204	GLY	0	0.087	0.045	39.662	0.006	0.006	0.000	0.000	0.000	0.000
181	C	205	GLN	0	-0.019	-0.006	36.157	0.009	0.009	0.000	0.000	0.000	0.000
182	C	206	LYS	1	0.824	0.901	38.551	-0.004	-0.004	0.000	0.000	0.000	0.000
183	C	207	ILE	0	-0.008	0.014	38.599	0.008	0.008	0.000	0.000	0.000	0.000
184	C	208	LEU	0	0.026	0.006	33.290	0.008	0.008	0.000	0.000	0.000	0.000
185	C	209	LEU	0	0.003	0.009	35.805	0.010	0.010	0.000	0.000	0.000	0.000
186	C	210	SER	0	-0.062	-0.050	37.497	0.009	0.009	0.000	0.000	0.000	0.000
187	C	211	LEU	0	-0.012	-0.004	35.586	0.005	0.005	0.000	0.000	0.000	0.000
188	C	212	GLN	0	0.011	0.011	32.990	0.002	0.002	0.000	0.000	0.000	0.000
189	C	213	SER	0	-0.022	-0.009	33.702	0.016	0.016	0.000	0.000	0.000	0.000
190	C	214	PRO	0	0.004	-0.010	35.163	0.011	0.011	0.000	0.000	0.000	0.000
191	C	215	PHE	0	0.029	0.003	30.721	0.006	0.006	0.000	0.000	0.000	0.000
192	C	216	ASN	0	0.002	-0.005	30.054	0.030	0.030	0.000	0.000	0.000	0.000
193	C	217	GLN	0	0.017	0.017	31.759	0.009	0.009	0.000	0.000	0.000	0.000
194	C	218	LEU	0	0.015	0.011	32.389	0.005	0.005	0.000	0.000	0.000	0.000
195	C	219	ILE	0	-0.016	0.011	26.534	0.009	0.009	0.000	0.000	0.000	0.000
196	C	220	GLU	-1	-0.807	-0.892	29.128	0.320	0.320	0.000	0.000	0.000	0.000
197	C	221	LYS	1	0.928	0.970	31.049	-0.153	-0.153	0.000	0.000	0.000	0.000
198	C	222	THR	0	-0.030	-0.041	27.602	-0.005	-0.005	0.000	0.000	0.000	0.000
199	C	223	LEU	0	-0.038	-0.030	25.293	0.019	0.019	0.000	0.000	0.000	0.000
200	C	224	GLU	-1	-0.980	-0.976	28.907	0.217	0.217	0.000	0.000	0.000	0.000
201	C	225	LEU	0	-0.040	-0.010	31.129	-0.017	-0.017	0.000	0.000	0.000	0.000
202	C	226	ASP	-1	-0.791	-0.881	30.244	0.246	0.246	0.000	0.000	0.000	0.000
203	C	227	GLU	-1	-0.852	-0.956	28.781	0.269	0.269	0.000	0.000	0.000	0.000
204	C	228	SER	0	-0.139	-0.084	32.001	-0.023	-0.023	0.000	0.000	0.000	0.000
205	C	229	HIS	0	0.029	0.012	34.524	-0.011	-0.011	0.000	0.000	0.000	0.000
206	C	230	LEU	0	0.000	0.015	30.603	-0.009	-0.009	0.000	0.000	0.000	0.000
207	C	231	CYS	0	-0.049	-0.034	34.003	-0.009	-0.009	0.000	0.000	0.000	0.000
208	C	232	THR	0	-0.077	-0.036	36.056	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	233	ALA	0	-0.023	0.000	38.538	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:25:ASN)