FMO DATABASE

FMODB ID: 3N55L

Calculation Name: 2WGL-C-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	211
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2488504.502512
FMO2-HF: Nuclear repulsion	2405344.547875
FMO2-HF: Total energy	-83159.954637
FMO2-MP2: Total energy	-83401.55898

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:24:ACE )

Summations of interaction energy for fragment #1(C:24:ACE )

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.
-0.848	0.012	-0.004	-0.367	-0.489	0

Interaction energy analysis for fragmet #1(C:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.006

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].
3	C	26	ASN	0	0.071	0.036	3.845	0.254	1.010	-0.004	-0.351	-0.401
4	C	27	ALA	0	-0.013	-0.007	4.102	0.199	0.303	0.000	-0.016	-0.088
5	C	28	HIS	0	0.004	0.007	6.043	0.153	0.153	0.000	0.000	0.000
6	C	29	VAL	0	-0.025	-0.006	8.959	0.006	0.006	0.000	0.000	0.000
7	C	30	ASP	-1	-0.804	-0.905	11.028	-0.092	-0.092	0.000	0.000	0.000
8	C	31	ASN	0	0.007	-0.016	13.782	-0.002	-0.002	0.000	0.000	0.000
9	C	32	GLU	-1	-0.940	-0.965	15.779	-0.071	-0.071	0.000	0.000	0.000
10	C	33	PHE	0	-0.014	-0.017	17.177	0.014	0.014	0.000	0.000	0.000
11	C	34	LEU	0	0.012	0.012	14.560	0.007	0.007	0.000	0.000	0.000
12	C	35	ILE	0	-0.029	-0.013	18.011	0.004	0.004	0.000	0.000	0.000
13	C	36	LEU	0	-0.014	-0.014	20.881	0.010	0.010	0.000	0.000	0.000
14	C	37	GLN	0	0.017	0.016	18.604	0.004	0.004	0.000	0.000	0.000
15	C	38	VAL	0	-0.055	-0.037	19.828	0.005	0.005	0.000	0.000	0.000
16	C	39	ASN	0	-0.091	-0.061	22.600	0.005	0.005	0.000	0.000	0.000
17	C	40	ASP	-1	-0.847	-0.909	25.333	-0.039	-0.039	0.000	0.000	0.000
18	C	41	ALA	0	-0.051	-0.025	27.204	-0.003	-0.003	0.000	0.000	0.000
19	C	42	VAL	0	-0.052	-0.030	26.590	0.001	0.001	0.000	0.000	0.000
20	C	43	PHE	0	0.007	0.017	20.964	-0.002	-0.002	0.000	0.000	0.000
21	C	44	PRO	0	0.032	0.037	24.632	0.003	0.003	0.000	0.000	0.000
22	C	45	ILE	0	-0.038	-0.041	25.930	-0.004	-0.004	0.000	0.000	0.000
23	C	46	GLY	0	-0.026	-0.015	28.423	0.001	0.001	0.000	0.000	0.000
24	C	47	SER	0	-0.027	-0.027	32.108	-0.001	-0.001	0.000	0.000	0.000
25	C	48	TYR	0	0.013	0.009	29.378	0.001	0.001	0.000	0.000	0.000
26	C	49	THR	0	-0.007	-0.023	35.219	0.004	0.004	0.000	0.000	0.000
27	C	50	HIS	1	0.847	0.905	34.909	0.058	0.058	0.000	0.000	0.000
28	C	51	SER	0	-0.010	-0.005	39.997	0.001	0.001	0.000	0.000	0.000
29	C	52	PHE	0	0.023	0.011	40.248	0.002	0.002	0.000	0.000	0.000
30	C	53	GLY	0	0.040	0.036	44.070	0.002	0.002	0.000	0.000	0.000
31	C	54	LEU	0	-0.038	-0.019	45.536	0.001	0.001	0.000	0.000	0.000
32	C	55	GLU	-1	-0.871	-0.946	47.354	-0.028	-0.028	0.000	0.000	0.000
33	C	56	THR	0	0.035	0.012	49.380	0.001	0.001	0.000	0.000	0.000
34	C	57	TYR	0	-0.001	-0.009	49.695	0.002	0.002	0.000	0.000	0.000
35	C	58	ILE	0	0.031	0.036	48.858	0.001	0.001	0.000	0.000	0.000
36	C	59	GLN	0	0.018	0.023	52.882	0.001	0.001	0.000	0.000	0.000
37	C	60	GLN	0	-0.082	-0.044	55.452	0.001	0.001	0.000	0.000	0.000
38	C	61	LYS	1	0.886	0.939	56.566	0.018	0.018	0.000	0.000	0.000
39	C	62	LYS	1	0.908	0.957	54.563	0.022	0.022	0.000	0.000	0.000
40	C	63	VAL	0	-0.007	0.003	49.539	0.000	0.000	0.000	0.000	0.000
41	C	64	THR	0	-0.018	-0.009	52.927	0.000	0.000	0.000	0.000	0.000
42	C	65	ASN	0	0.061	0.037	53.325	0.000	0.000	0.000	0.000	0.000
43	C	66	LYS	1	0.947	0.980	48.890	0.017	0.017	0.000	0.000	0.000
44	C	67	GLU	-1	-0.888	-0.955	49.841	-0.020	-0.020	0.000	0.000	0.000
45	C	68	SER	0	0.023	-0.002	51.272	-0.001	-0.001	0.000	0.000	0.000
46	C	69	ALA	0	0.026	0.010	47.574	-0.001	-0.001	0.000	0.000	0.000
47	C	70	LEU	0	-0.015	-0.005	45.414	-0.002	-0.002	0.000	0.000	0.000
48	C	71	GLU	-1	-0.894	-0.955	46.894	-0.028	-0.028	0.000	0.000	0.000
49	C	72	TYR	0	-0.005	0.001	45.108	-0.002	-0.002	0.000	0.000	0.000
50	C	73	LEU	0	-0.004	-0.007	42.145	-0.002	-0.002	0.000	0.000	0.000
51	C	74	LYS	1	0.918	0.966	43.624	0.026	0.026	0.000	0.000	0.000
52	C	75	ALA	0	0.009	0.010	44.501	-0.002	-0.002	0.000	0.000	0.000
53	C	76	ASN	0	-0.018	-0.010	41.538	-0.001	-0.001	0.000	0.000	0.000
54	C	77	LEU	0	-0.037	-0.035	38.222	-0.003	-0.003	0.000	0.000	0.000
55	C	78	SER	0	-0.057	-0.024	40.172	-0.003	-0.003	0.000	0.000	0.000
56	C	79	SER	0	0.053	0.037	42.516	0.000	0.000	0.000	0.000	0.000
57	C	80	GLN	0	0.009	-0.003	40.646	-0.003	-0.003	0.000	0.000	0.000
58	C	81	PHE	0	-0.028	-0.019	33.996	-0.003	-0.003	0.000	0.000	0.000
59	C	82	LEU	0	0.027	0.019	36.751	-0.004	-0.004	0.000	0.000	0.000
60	C	83	TYR	0	0.008	-0.011	37.000	-0.003	-0.003	0.000	0.000	0.000
61	C	84	THR	0	0.061	0.043	36.358	-0.001	-0.001	0.000	0.000	0.000
62	C	85	GLU	-1	-0.819	-0.899	33.703	-0.073	-0.073	0.000	0.000	0.000
63	C	86	MET	0	-0.028	-0.008	32.388	-0.005	-0.005	0.000	0.000	0.000
64	C	87	LEU	0	0.007	0.021	32.032	-0.006	-0.006	0.000	0.000	0.000
65	C	88	SER	0	-0.010	-0.011	32.018	-0.007	-0.007	0.000	0.000	0.000
66	C	89	LEU	0	-0.038	-0.006	26.446	-0.008	-0.008	0.000	0.000	0.000
67	C	90	LYS	1	0.864	0.935	27.458	0.073	0.073	0.000	0.000	0.000
68	C	91	LEU	0	0.036	0.027	28.348	-0.007	-0.007	0.000	0.000	0.000
69	C	92	THR	0	-0.057	-0.044	26.144	-0.005	-0.005	0.000	0.000	0.000
70	C	93	TYR	0	-0.035	-0.025	21.429	-0.012	-0.012	0.000	0.000	0.000
71	C	94	GLU	-1	-0.888	-0.966	23.774	-0.117	-0.117	0.000	0.000	0.000
72	C	95	SER	0	-0.033	-0.024	25.386	-0.004	-0.004	0.000	0.000	0.000
73	C	96	ALA	0	-0.009	-0.001	20.916	-0.007	-0.007	0.000	0.000	0.000
74	C	97	LEU	0	-0.018	0.006	19.901	-0.021	-0.021	0.000	0.000	0.000
75	C	98	GLN	0	-0.038	-0.010	21.586	-0.004	-0.004	0.000	0.000	0.000
76	C	99	GLN	0	-0.019	-0.018	18.101	-0.001	-0.001	0.000	0.000	0.000
77	C	100	ASP	-1	-0.843	-0.923	22.327	-0.114	-0.114	0.000	0.000	0.000
78	C	101	LEU	0	0.020	-0.009	23.562	0.007	0.007	0.000	0.000	0.000
79	C	102	LYS	1	0.930	0.963	25.903	0.098	0.098	0.000	0.000	0.000
80	C	103	LYS	1	0.926	0.960	29.050	0.122	0.122	0.000	0.000	0.000
81	C	104	ILE	0	-0.016	0.010	24.232	0.005	0.005	0.000	0.000	0.000
82	C	105	LEU	0	-0.023	-0.019	27.882	0.006	0.006	0.000	0.000	0.000
83	C	106	GLY	0	0.014	0.021	30.384	0.007	0.007	0.000	0.000	0.000
84	C	107	VAL	0	0.017	0.011	31.095	0.006	0.006	0.000	0.000	0.000
85	C	108	GLU	-1	-0.757	-0.835	28.327	-0.116	-0.116	0.000	0.000	0.000
86	C	109	GLU	-1	-0.965	-0.972	32.760	-0.067	-0.067	0.000	0.000	0.000
87	C	110	VAL	0	0.026	0.008	35.769	0.005	0.005	0.000	0.000	0.000
88	C	111	ILE	0	0.020	0.009	33.260	0.004	0.004	0.000	0.000	0.000
89	C	112	MET	0	-0.085	-0.016	36.013	0.007	0.007	0.000	0.000	0.000
90	C	113	LEU	0	-0.018	-0.027	37.794	0.004	0.004	0.000	0.000	0.000
91	C	114	SER	0	-0.035	-0.010	40.352	0.004	0.004	0.000	0.000	0.000
92	C	115	THR	0	-0.079	-0.024	39.223	0.002	0.002	0.000	0.000	0.000
93	C	116	SER	0	-0.043	-0.009	41.695	0.002	0.002	0.000	0.000	0.000
94	C	117	PRO	0	0.042	-0.004	44.507	0.000	0.000	0.000	0.000	0.000
95	C	118	MET	0	0.037	0.018	43.260	-0.004	-0.004	0.000	0.000	0.000
96	C	119	GLU	-1	-0.867	-0.948	41.996	-0.041	-0.041	0.000	0.000	0.000
97	C	120	LEU	0	-0.007	0.001	39.479	-0.002	-0.002	0.000	0.000	0.000
98	C	121	ARG	1	0.975	0.982	38.391	0.053	0.053	0.000	0.000	0.000
99	C	122	LEU	0	-0.042	-0.014	37.453	-0.004	-0.004	0.000	0.000	0.000
100	C	123	ALA	0	-0.047	-0.020	36.288	-0.003	-0.003	0.000	0.000	0.000
101	C	124	ASN	0	0.081	0.041	34.634	-0.003	-0.003	0.000	0.000	0.000
102	C	125	GLN	0	0.049	0.042	32.696	-0.002	-0.002	0.000	0.000	0.000
103	C	126	LYS	1	0.920	0.967	31.320	0.047	0.047	0.000	0.000	0.000
104	C	127	LEU	0	0.006	0.000	30.363	-0.005	-0.005	0.000	0.000	0.000
105	C	128	GLY	0	0.050	0.015	28.337	-0.006	-0.006	0.000	0.000	0.000
106	C	129	ASN	0	-0.004	-0.011	26.714	-0.017	-0.017	0.000	0.000	0.000
107	C	130	ARG	1	0.824	0.921	26.062	0.067	0.067	0.000	0.000	0.000
108	C	131	PHE	0	0.034	0.030	21.922	-0.002	-0.002	0.000	0.000	0.000
109	C	132	ILE	0	0.042	0.026	21.376	-0.012	-0.012	0.000	0.000	0.000
110	C	133	LYS	1	0.907	0.957	20.936	0.106	0.106	0.000	0.000	0.000
111	C	134	THR	0	-0.028	-0.028	21.143	0.000	0.000	0.000	0.000	0.000
112	C	135	LEU	0	-0.007	-0.003	17.379	0.000	0.000	0.000	0.000	0.000
113	C	136	GLN	0	-0.022	-0.015	16.819	0.002	0.002	0.000	0.000	0.000
114	C	137	ALA	0	-0.042	-0.006	17.107	-0.002	-0.002	0.000	0.000	0.000
115	C	138	MET	0	-0.054	-0.016	15.268	0.023	0.023	0.000	0.000	0.000
116	C	139	ASN	0	0.029	0.001	13.142	-0.024	-0.024	0.000	0.000	0.000
117	C	140	GLU	-1	-0.971	-0.966	9.960	-0.039	-0.039	0.000	0.000	0.000
118	C	141	LEU	0	-0.067	-0.031	9.315	-0.061	-0.061	0.000	0.000	0.000
119	C	142	ASP	-1	-0.863	-0.931	8.066	-1.103	-1.103	0.000	0.000	0.000
120	C	143	MET	0	-0.073	-0.032	10.029	-0.020	-0.020	0.000	0.000	0.000
121	C	144	GLY	0	0.042	0.030	11.432	0.029	0.029	0.000	0.000	0.000
122	C	145	GLU	-1	-0.888	-0.952	12.347	-0.359	-0.359	0.000	0.000	0.000
123	C	146	PHE	0	-0.006	0.011	14.731	0.068	0.068	0.000	0.000	0.000
124	C	147	PHE	0	0.051	0.023	16.237	0.051	0.051	0.000	0.000	0.000
125	C	148	ASN	0	-0.002	0.001	14.380	0.002	0.002	0.000	0.000	0.000
126	C	149	ALA	0	0.009	0.002	17.831	0.039	0.039	0.000	0.000	0.000
127	C	150	TYR	0	-0.063	-0.071	20.600	0.026	0.026	0.000	0.000	0.000
128	C	151	ALA	0	-0.034	-0.021	20.368	0.022	0.022	0.000	0.000	0.000
129	C	152	GLN	0	-0.051	-0.021	20.061	0.033	0.033	0.000	0.000	0.000
130	C	153	LYS	1	0.894	0.948	23.649	0.138	0.138	0.000	0.000	0.000
131	C	154	THR	0	-0.063	-0.025	25.709	0.015	0.015	0.000	0.000	0.000
132	C	155	LYS	1	0.925	0.957	27.650	0.090	0.090	0.000	0.000	0.000
133	C	156	ASP	-1	-0.900	-0.963	31.099	-0.070	-0.070	0.000	0.000	0.000
134	C	157	PRO	0	0.017	0.042	27.489	0.000	0.000	0.000	0.000	0.000
135	C	158	THR	0	0.020	-0.011	29.153	0.009	0.009	0.000	0.000	0.000
136	C	159	HIS	0	0.005	-0.010	26.479	-0.003	-0.003	0.000	0.000	0.000
137	C	160	ALA	0	0.049	0.023	27.113	-0.009	-0.009	0.000	0.000	0.000
138	C	161	THR	0	-0.001	-0.022	27.462	-0.006	-0.006	0.000	0.000	0.000
139	C	162	SER	0	0.056	0.020	24.016	-0.014	-0.014	0.000	0.000	0.000
140	C	163	TYR	0	-0.065	-0.032	22.847	-0.021	-0.021	0.000	0.000	0.000
141	C	164	GLY	0	0.054	0.028	22.718	-0.012	-0.012	0.000	0.000	0.000
142	C	165	VAL	0	-0.008	-0.004	20.156	-0.014	-0.014	0.000	0.000	0.000
143	C	166	PHE	0	0.011	-0.011	17.237	-0.029	-0.029	0.000	0.000	0.000
144	C	167	ALA	0	-0.008	-0.004	17.968	-0.026	-0.026	0.000	0.000	0.000
145	C	168	ALA	0	0.008	0.001	18.595	-0.016	-0.016	0.000	0.000	0.000
146	C	169	SER	0	-0.046	-0.026	15.526	-0.022	-0.022	0.000	0.000	0.000
147	C	170	LEU	0	-0.013	0.003	12.571	-0.065	-0.065	0.000	0.000	0.000
148	C	171	GLY	0	0.003	0.012	14.369	-0.003	-0.003	0.000	0.000	0.000
149	C	172	ILE	0	-0.046	-0.013	16.410	0.037	0.037	0.000	0.000	0.000
150	C	173	GLU	-1	-0.814	-0.902	18.864	-0.096	-0.096	0.000	0.000	0.000
151	C	174	LEU	0	0.060	0.035	22.042	0.006	0.006	0.000	0.000	0.000
152	C	175	LYS	1	0.943	0.962	25.023	0.074	0.074	0.000	0.000	0.000
153	C	176	LYS	1	0.843	0.940	21.003	0.106	0.106	0.000	0.000	0.000
154	C	177	ALA	0	0.047	0.023	23.112	0.005	0.005	0.000	0.000	0.000
155	C	178	LEU	0	0.039	0.013	24.763	0.007	0.007	0.000	0.000	0.000
156	C	179	ARG	1	0.948	0.974	26.771	0.076	0.076	0.000	0.000	0.000
157	C	180	HIS	0	-0.041	-0.016	25.367	0.006	0.006	0.000	0.000	0.000
158	C	181	TYR	0	0.010	-0.003	27.490	0.004	0.004	0.000	0.000	0.000
159	C	182	LEU	0	-0.003	-0.003	28.913	0.006	0.006	0.000	0.000	0.000
160	C	183	TYR	0	0.004	0.009	31.169	0.006	0.006	0.000	0.000	0.000
161	C	184	ALA	0	0.066	0.033	29.555	0.005	0.005	0.000	0.000	0.000
162	C	185	GLN	0	0.038	0.034	30.466	0.008	0.008	0.000	0.000	0.000
163	C	186	THR	0	0.001	-0.017	33.901	0.005	0.005	0.000	0.000	0.000
164	C	187	SER	0	-0.024	-0.001	34.474	0.005	0.005	0.000	0.000	0.000
165	C	188	ASN	0	0.005	-0.001	34.941	0.003	0.003	0.000	0.000	0.000
166	C	189	MET	0	0.011	0.006	36.838	0.004	0.004	0.000	0.000	0.000
167	C	190	VAL	0	0.007	0.006	39.659	0.003	0.003	0.000	0.000	0.000
168	C	191	ILE	0	0.011	0.011	38.244	0.003	0.003	0.000	0.000	0.000
169	C	192	ASN	0	-0.015	-0.003	41.021	0.001	0.001	0.000	0.000	0.000
170	C	193	CYS	0	0.037	0.012	42.769	0.002	0.002	0.000	0.000	0.000
171	C	194	VAL	0	-0.041	-0.019	43.732	0.002	0.002	0.000	0.000	0.000
172	C	195	LYS	1	0.936	0.961	40.383	0.029	0.029	0.000	0.000	0.000
173	C	196	SER	0	-0.032	-0.008	45.892	0.001	0.001	0.000	0.000	0.000
174	C	197	VAL	0	-0.063	0.004	48.310	0.001	0.001	0.000	0.000	0.000
175	C	198	PRO	0	-0.013	-0.002	49.642	0.001	0.001	0.000	0.000	0.000
176	C	199	LEU	0	-0.025	-0.031	47.168	0.001	0.001	0.000	0.000	0.000
177	C	200	SER	0	0.020	0.010	48.557	0.000	0.000	0.000	0.000	0.000
178	C	201	GLN	0	0.084	0.011	42.892	-0.002	-0.002	0.000	0.000	0.000
179	C	202	ASN	0	0.022	0.003	44.762	-0.002	-0.002	0.000	0.000	0.000
180	C	203	ASP	-1	-0.891	-0.950	46.290	-0.019	-0.019	0.000	0.000	0.000
181	C	204	GLY	0	0.039	0.016	43.851	-0.001	-0.001	0.000	0.000	0.000
182	C	205	GLN	0	0.011	-0.001	39.171	-0.002	-0.002	0.000	0.000	0.000
183	C	206	LYS	1	0.919	0.968	42.696	0.016	0.016	0.000	0.000	0.000
184	C	207	ILE	0	-0.006	0.004	43.105	-0.001	-0.001	0.000	0.000	0.000
185	C	208	LEU	0	0.014	0.000	37.669	-0.001	-0.001	0.000	0.000	0.000
186	C	209	LEU	0	0.008	0.019	40.045	-0.001	-0.001	0.000	0.000	0.000
187	C	210	SER	0	-0.059	-0.040	41.697	0.000	0.000	0.000	0.000	0.000
188	C	211	LEU	0	-0.007	-0.008	40.312	0.000	0.000	0.000	0.000	0.000
189	C	212	GLN	0	0.009	0.016	37.293	-0.002	-0.002	0.000	0.000	0.000
190	C	213	SER	0	-0.003	0.002	38.502	-0.002	-0.002	0.000	0.000	0.000
191	C	214	PRO	0	-0.017	-0.011	40.393	-0.002	-0.002	0.000	0.000	0.000
192	C	215	PHE	0	0.025	0.001	35.692	-0.002	-0.002	0.000	0.000	0.000
193	C	216	ASN	0	0.005	-0.002	35.080	-0.007	-0.007	0.000	0.000	0.000
194	C	217	GLN	0	0.010	0.004	37.026	-0.001	-0.001	0.000	0.000	0.000
195	C	218	LEU	0	0.012	0.003	37.067	-0.001	-0.001	0.000	0.000	0.000
196	C	219	ILE	0	-0.012	0.003	31.476	-0.003	-0.003	0.000	0.000	0.000
197	C	220	GLU	-1	-0.892	-0.960	34.444	-0.062	-0.062	0.000	0.000	0.000
198	C	221	LYS	1	0.938	0.986	36.356	0.047	0.047	0.000	0.000	0.000
199	C	222	THR	0	-0.015	-0.030	32.773	-0.002	-0.002	0.000	0.000	0.000
200	C	223	LEU	0	-0.060	-0.043	30.458	-0.004	-0.004	0.000	0.000	0.000
201	C	224	GLU	-1	-0.954	-0.964	34.049	-0.051	-0.051	0.000	0.000	0.000
202	C	225	LEU	0	-0.102	-0.024	36.750	0.002	0.002	0.000	0.000	0.000
203	C	226	ASP	-1	-0.787	-0.893	35.506	-0.068	-0.068	0.000	0.000	0.000
204	C	227	GLU	-1	-0.864	-0.965	33.633	-0.083	-0.083	0.000	0.000	0.000
205	C	228	SER	0	-0.139	-0.059	36.937	0.003	0.003	0.000	0.000	0.000
206	C	229	HIS	0	0.050	0.023	39.365	0.002	0.002	0.000	0.000	0.000
207	C	230	LEU	0	0.001	0.004	35.210	0.001	0.001	0.000	0.000	0.000
208	C	231	CYS	0	-0.079	-0.035	38.710	0.001	0.001	0.000	0.000	0.000
209	C	232	THR	0	-0.050	-0.031	40.784	0.004	0.004	0.000	0.000	0.000
210	C	233	ALA	0	-0.045	-0.010	42.996	0.003	0.003	0.000	0.000	0.000
211	C	234	NME	0	-0.005	-0.002	44.340	-0.001	-0.001	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:24:ACE )