FMO DATABASE

FMODB ID: 667JZ

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	OptHSide
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	-2482057.558513
FMO2-HF: Nuclear repulsion	2399067.355079
FMO2-HF: Total energy	-82990.203434
FMO2-MP2: Total energy	-83231.277648

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.
-1.915	1.779	0.064	-1.56	-2.197	0.004

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 : -0.023 / q_NPA : -0.020

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	-0.016	-0.004	2.881	0.247	3.463	0.064	-1.506	-1.774	0.004
4	C	28	HIS	0	0.001	0.001	4.296	0.498	0.816	0.001	-0.049	-0.270	0.000
5	C	29	VAL	0	-0.031	-0.012	6.721	0.709	0.709	0.000	0.000	0.000	0.000
6	C	30	ASP	-1	-0.787	-0.896	8.001	0.117	0.117	0.000	0.000	0.000	0.000
7	C	31	ASN	0	0.006	-0.018	8.993	-0.284	-0.284	0.000	0.000	0.000	0.000
8	C	32	GLU	-1	-0.855	-0.910	11.531	0.245	0.245	0.000	0.000	0.000	0.000
9	C	33	PHE	0	-0.026	-0.017	13.983	0.002	0.002	0.000	0.000	0.000	0.000
10	C	34	LEU	0	0.015	0.013	11.111	0.028	0.028	0.000	0.000	0.000	0.000
11	C	35	ILE	0	-0.018	-0.008	14.383	0.034	0.034	0.000	0.000	0.000	0.000
12	C	36	LEU	0	-0.017	-0.010	16.554	0.026	0.026	0.000	0.000	0.000	0.000
13	C	37	GLN	0	0.008	0.011	16.074	-0.028	-0.028	0.000	0.000	0.000	0.000
14	C	38	VAL	0	-0.052	-0.035	16.200	0.012	0.012	0.000	0.000	0.000	0.000
15	C	39	ASN	0	-0.098	-0.072	19.042	0.049	0.049	0.000	0.000	0.000	0.000
16	C	40	ASP	-1	-0.836	-0.908	21.892	-0.218	-0.218	0.000	0.000	0.000	0.000
17	C	41	ALA	0	-0.056	-0.025	23.919	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	42	VAL	0	-0.058	-0.029	25.118	0.001	0.001	0.000	0.000	0.000	0.000
19	C	43	PHE	0	0.022	0.020	18.222	-0.036	-0.036	0.000	0.000	0.000	0.000
20	C	44	PRO	0	0.013	0.028	22.275	0.039	0.039	0.000	0.000	0.000	0.000
21	C	45	ILE	0	-0.021	-0.022	22.764	-0.012	-0.012	0.000	0.000	0.000	0.000
22	C	46	GLY	0	-0.015	-0.007	25.725	0.021	0.021	0.000	0.000	0.000	0.000
23	C	47	SER	0	-0.022	-0.024	29.077	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	48	TYR	0	0.014	0.005	25.822	0.015	0.015	0.000	0.000	0.000	0.000
25	C	49	THR	0	-0.009	-0.018	31.552	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	50	HIS	1	0.849	0.906	30.528	0.024	0.024	0.000	0.000	0.000	0.000
27	C	51	SER	0	-0.008	-0.002	35.814	0.006	0.006	0.000	0.000	0.000	0.000
28	C	52	PHE	0	0.021	0.008	36.839	0.000	0.000	0.000	0.000	0.000	0.000
29	C	53	GLY	0	0.047	0.036	39.892	0.002	0.002	0.000	0.000	0.000	0.000
30	C	54	LEU	0	-0.034	-0.004	41.291	0.005	0.005	0.000	0.000	0.000	0.000
31	C	55	GLU	-1	-0.861	-0.945	43.142	-0.034	-0.034	0.000	0.000	0.000	0.000
32	C	56	THR	0	0.041	0.018	45.476	0.001	0.001	0.000	0.000	0.000	0.000
33	C	57	TYR	0	0.001	-0.006	45.262	0.002	0.002	0.000	0.000	0.000	0.000
34	C	58	ILE	0	0.035	0.035	44.840	0.001	0.001	0.000	0.000	0.000	0.000
35	C	59	GLN	0	0.009	0.027	48.684	0.003	0.003	0.000	0.000	0.000	0.000
36	C	60	GLN	0	-0.044	-0.031	51.350	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	61	LYS	1	0.852	0.921	52.420	0.021	0.021	0.000	0.000	0.000	0.000
38	C	62	LYS	1	0.890	0.948	50.011	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	63	VAL	0	-0.014	0.001	45.103	0.003	0.003	0.000	0.000	0.000	0.000
40	C	64	THR	0	0.002	-0.005	48.498	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	65	ASN	0	0.056	0.048	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	66	LYS	1	0.925	0.960	44.569	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	67	GLU	-1	-0.860	-0.932	45.271	0.005	0.005	0.000	0.000	0.000	0.000
44	C	68	SER	0	0.036	-0.010	46.511	0.002	0.002	0.000	0.000	0.000	0.000
45	C	69	ALA	0	0.013	0.005	43.148	0.002	0.002	0.000	0.000	0.000	0.000
46	C	70	LEU	0	-0.006	0.001	40.551	0.002	0.002	0.000	0.000	0.000	0.000
47	C	71	GLU	-1	-0.804	-0.896	41.995	0.040	0.040	0.000	0.000	0.000	0.000
48	C	72	TYR	0	-0.008	-0.007	40.570	0.004	0.004	0.000	0.000	0.000	0.000
49	C	73	LEU	0	0.002	-0.005	37.384	0.002	0.002	0.000	0.000	0.000	0.000
50	C	74	LYS	1	0.822	0.902	38.597	-0.036	-0.036	0.000	0.000	0.000	0.000
51	C	75	ALA	0	0.011	0.024	39.318	0.008	0.008	0.000	0.000	0.000	0.000
52	C	76	ASN	0	0.016	0.015	36.425	0.005	0.005	0.000	0.000	0.000	0.000
53	C	77	LEU	0	-0.047	-0.038	33.190	0.004	0.004	0.000	0.000	0.000	0.000
54	C	78	SER	0	-0.044	-0.037	34.955	0.010	0.010	0.000	0.000	0.000	0.000
55	C	79	SER	0	0.014	-0.006	37.226	0.004	0.004	0.000	0.000	0.000	0.000
56	C	80	GLN	0	-0.001	-0.001	35.814	0.002	0.002	0.000	0.000	0.000	0.000
57	C	81	PHE	0	-0.021	-0.013	29.108	0.004	0.004	0.000	0.000	0.000	0.000
58	C	82	LEU	0	0.026	0.020	31.630	0.007	0.007	0.000	0.000	0.000	0.000
59	C	83	TYR	0	0.025	0.001	31.745	0.012	0.012	0.000	0.000	0.000	0.000
60	C	84	THR	0	0.059	0.043	31.598	0.008	0.008	0.000	0.000	0.000	0.000
61	C	85	GLU	-1	-0.806	-0.895	28.864	0.023	0.023	0.000	0.000	0.000	0.000
62	C	86	MET	0	-0.016	-0.001	27.192	0.006	0.006	0.000	0.000	0.000	0.000
63	C	87	LEU	0	0.005	0.018	26.710	0.025	0.025	0.000	0.000	0.000	0.000
64	C	88	SER	0	-0.024	-0.014	27.037	0.019	0.019	0.000	0.000	0.000	0.000
65	C	89	LEU	0	-0.043	-0.010	21.171	0.020	0.020	0.000	0.000	0.000	0.000
66	C	90	LYS	1	0.829	0.915	22.237	-0.260	-0.260	0.000	0.000	0.000	0.000
67	C	91	LEU	0	0.037	0.032	23.016	0.043	0.043	0.000	0.000	0.000	0.000
68	C	92	THR	0	-0.055	-0.042	21.299	0.038	0.038	0.000	0.000	0.000	0.000
69	C	93	TYR	0	-0.030	-0.026	15.990	0.057	0.057	0.000	0.000	0.000	0.000
70	C	94	GLU	-1	-0.824	-0.928	18.557	0.452	0.452	0.000	0.000	0.000	0.000
71	C	95	SER	0	-0.023	-0.014	20.280	0.053	0.053	0.000	0.000	0.000	0.000
72	C	96	ALA	0	-0.002	0.003	16.111	0.023	0.023	0.000	0.000	0.000	0.000
73	C	97	LEU	0	-0.017	0.008	14.598	0.106	0.106	0.000	0.000	0.000	0.000
74	C	98	GLN	0	-0.038	-0.009	16.351	0.059	0.059	0.000	0.000	0.000	0.000
75	C	99	GLN	0	-0.022	-0.018	13.688	-0.063	-0.063	0.000	0.000	0.000	0.000
76	C	100	ASP	-1	-0.792	-0.879	17.784	0.288	0.288	0.000	0.000	0.000	0.000
77	C	101	LEU	0	0.011	-0.009	19.686	-0.042	-0.042	0.000	0.000	0.000	0.000
78	C	102	LYS	1	0.941	0.969	22.000	-0.221	-0.221	0.000	0.000	0.000	0.000
79	C	103	LYS	1	0.846	0.894	24.219	-0.399	-0.399	0.000	0.000	0.000	0.000
80	C	104	ILE	0	-0.029	0.004	19.695	-0.022	-0.022	0.000	0.000	0.000	0.000
81	C	105	LEU	0	-0.020	-0.018	23.739	-0.031	-0.031	0.000	0.000	0.000	0.000
82	C	106	GLY	0	0.011	0.017	26.377	-0.021	-0.021	0.000	0.000	0.000	0.000
83	C	107	VAL	0	0.020	0.011	26.465	-0.015	-0.015	0.000	0.000	0.000	0.000
84	C	108	GLU	-1	-0.751	-0.837	24.084	0.044	0.044	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.972	-0.977	28.479	0.065	0.065	0.000	0.000	0.000	0.000
86	C	110	VAL	0	0.037	0.013	31.673	-0.012	-0.012	0.000	0.000	0.000	0.000
87	C	111	ILE	0	0.029	0.022	28.700	-0.010	-0.010	0.000	0.000	0.000	0.000
88	C	112	MET	0	-0.085	-0.006	32.069	-0.013	-0.013	0.000	0.000	0.000	0.000
89	C	113	LEU	0	-0.012	-0.024	33.701	-0.010	-0.010	0.000	0.000	0.000	0.000
90	C	114	SER	0	-0.045	-0.020	36.001	0.000	0.000	0.000	0.000	0.000	0.000
91	C	115	THR	0	-0.095	-0.049	34.862	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	116	SER	0	-0.047	-0.006	37.429	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	117	PRO	0	0.052	0.000	40.318	0.002	0.002	0.000	0.000	0.000	0.000
94	C	118	MET	0	0.044	0.015	39.657	0.000	0.000	0.000	0.000	0.000	0.000
95	C	119	GLU	-1	-0.873	-0.951	38.521	-0.039	-0.039	0.000	0.000	0.000	0.000
96	C	120	LEU	0	-0.019	-0.006	35.737	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	121	ARG	1	0.956	0.986	34.082	0.009	0.009	0.000	0.000	0.000	0.000
98	C	122	LEU	0	-0.030	-0.008	33.881	-0.004	-0.004	0.000	0.000	0.000	0.000
99	C	123	ALA	0	-0.053	-0.023	33.016	-0.013	-0.013	0.000	0.000	0.000	0.000
100	C	124	ASN	0	0.062	0.028	30.958	-0.021	-0.021	0.000	0.000	0.000	0.000
101	C	125	GLN	0	0.047	0.040	29.164	-0.010	-0.010	0.000	0.000	0.000	0.000
102	C	126	LYS	1	0.924	0.969	27.963	0.109	0.109	0.000	0.000	0.000	0.000
103	C	127	LEU	0	-0.007	-0.003	26.850	-0.021	-0.021	0.000	0.000	0.000	0.000
104	C	128	GLY	0	0.059	0.021	24.712	-0.016	-0.016	0.000	0.000	0.000	0.000
105	C	129	ASN	0	-0.028	-0.021	23.296	-0.030	-0.030	0.000	0.000	0.000	0.000
106	C	130	ARG	1	0.829	0.914	23.080	0.248	0.248	0.000	0.000	0.000	0.000
107	C	131	PHE	0	0.029	0.030	17.918	-0.056	-0.056	0.000	0.000	0.000	0.000
108	C	132	ILE	0	0.026	0.020	18.060	-0.055	-0.055	0.000	0.000	0.000	0.000
109	C	133	LYS	1	0.873	0.935	18.019	0.237	0.237	0.000	0.000	0.000	0.000
110	C	134	THR	0	-0.023	-0.028	18.840	-0.071	-0.071	0.000	0.000	0.000	0.000
111	C	135	LEU	0	-0.003	-0.001	14.246	-0.081	-0.081	0.000	0.000	0.000	0.000
112	C	136	GLN	0	0.016	0.007	14.457	-0.092	-0.092	0.000	0.000	0.000	0.000
113	C	137	ALA	0	-0.036	-0.002	15.329	-0.087	-0.087	0.000	0.000	0.000	0.000
114	C	138	MET	0	-0.048	-0.015	13.699	-0.040	-0.040	0.000	0.000	0.000	0.000
115	C	139	ASN	0	0.014	-0.004	12.299	-0.271	-0.271	0.000	0.000	0.000	0.000
116	C	140	GLU	-1	-0.952	-0.958	9.092	-2.258	-2.258	0.000	0.000	0.000	0.000
117	C	141	LEU	0	-0.058	-0.023	8.014	-0.777	-0.777	0.000	0.000	0.000	0.000
118	C	142	ASP	-1	-0.848	-0.915	4.886	-1.980	-1.820	-0.001	-0.005	-0.153	0.000
119	C	143	MET	0	-0.047	-0.012	6.914	0.348	0.348	0.000	0.000	0.000	0.000
120	C	144	GLY	0	0.045	0.025	7.667	0.526	0.526	0.000	0.000	0.000	0.000
121	C	145	GLU	-1	-0.920	-0.961	8.477	0.025	0.025	0.000	0.000	0.000	0.000
122	C	146	PHE	0	0.009	0.010	11.258	-0.155	-0.155	0.000	0.000	0.000	0.000
123	C	147	PHE	0	0.061	0.029	12.274	-0.125	-0.125	0.000	0.000	0.000	0.000
124	C	148	ASN	0	-0.018	-0.022	10.850	-0.140	-0.140	0.000	0.000	0.000	0.000
125	C	149	ALA	0	-0.004	0.001	14.367	-0.035	-0.035	0.000	0.000	0.000	0.000
126	C	150	TYR	0	-0.045	-0.060	16.814	-0.024	-0.024	0.000	0.000	0.000	0.000
127	C	151	ALA	0	-0.025	-0.016	17.004	-0.023	-0.023	0.000	0.000	0.000	0.000
128	C	152	GLN	0	-0.053	-0.022	17.756	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	153	LYS	1	0.884	0.945	20.469	-0.075	-0.075	0.000	0.000	0.000	0.000
130	C	154	THR	0	-0.049	-0.024	21.855	0.004	0.004	0.000	0.000	0.000	0.000
131	C	155	LYS	1	0.935	0.971	23.947	-0.049	-0.049	0.000	0.000	0.000	0.000
132	C	156	ASP	-1	-0.888	-0.964	27.514	-0.027	-0.027	0.000	0.000	0.000	0.000
133	C	157	PRO	0	0.011	0.037	23.676	0.016	0.016	0.000	0.000	0.000	0.000
134	C	158	THR	0	0.001	-0.022	25.050	-0.012	-0.012	0.000	0.000	0.000	0.000
135	C	159	HIS	0	0.021	-0.002	22.269	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	160	ALA	0	0.037	0.019	22.715	0.001	0.001	0.000	0.000	0.000	0.000
137	C	161	THR	0	0.001	-0.006	22.617	0.018	0.018	0.000	0.000	0.000	0.000
138	C	162	SER	0	0.044	0.003	20.098	0.027	0.027	0.000	0.000	0.000	0.000
139	C	163	TYR	0	-0.053	-0.025	18.359	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	164	GLY	0	0.053	0.029	17.778	0.033	0.033	0.000	0.000	0.000	0.000
141	C	165	VAL	0	-0.001	-0.003	15.744	0.086	0.086	0.000	0.000	0.000	0.000
142	C	166	PHE	0	0.010	0.000	13.417	0.112	0.112	0.000	0.000	0.000	0.000
143	C	167	ALA	0	-0.003	-0.001	12.980	0.051	0.051	0.000	0.000	0.000	0.000
144	C	168	ALA	0	0.005	0.003	13.181	0.119	0.119	0.000	0.000	0.000	0.000
145	C	169	SER	0	-0.056	-0.044	10.908	0.241	0.241	0.000	0.000	0.000	0.000
146	C	170	LEU	0	-0.014	0.002	7.970	0.322	0.322	0.000	0.000	0.000	0.000
147	C	171	GLY	0	0.001	0.013	8.941	0.226	0.226	0.000	0.000	0.000	0.000
148	C	172	ILE	0	-0.046	-0.011	10.913	-0.065	-0.065	0.000	0.000	0.000	0.000
149	C	173	GLU	-1	-0.800	-0.883	13.523	0.442	0.442	0.000	0.000	0.000	0.000
150	C	174	LEU	0	0.062	0.037	16.730	-0.096	-0.096	0.000	0.000	0.000	0.000
151	C	175	LYS	1	0.845	0.880	19.571	-0.361	-0.361	0.000	0.000	0.000	0.000
152	C	176	LYS	1	0.737	0.863	16.458	-0.253	-0.253	0.000	0.000	0.000	0.000
153	C	177	ALA	0	0.043	0.021	17.750	-0.065	-0.065	0.000	0.000	0.000	0.000
154	C	178	LEU	0	0.033	0.013	19.555	-0.060	-0.060	0.000	0.000	0.000	0.000
155	C	179	ARG	1	0.948	0.978	21.932	-0.258	-0.258	0.000	0.000	0.000	0.000
156	C	180	HIS	0	-0.031	-0.014	20.457	0.005	0.005	0.000	0.000	0.000	0.000
157	C	181	TYR	0	0.019	0.002	22.523	-0.030	-0.030	0.000	0.000	0.000	0.000
158	C	182	LEU	0	-0.004	-0.006	24.013	-0.021	-0.021	0.000	0.000	0.000	0.000
159	C	183	TYR	0	-0.009	0.004	26.578	-0.012	-0.012	0.000	0.000	0.000	0.000
160	C	184	ALA	0	0.063	0.036	25.235	-0.011	-0.011	0.000	0.000	0.000	0.000
161	C	185	GLN	0	0.049	0.038	25.883	-0.015	-0.015	0.000	0.000	0.000	0.000
162	C	186	THR	0	0.002	-0.014	29.439	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	187	SER	0	-0.026	-0.003	30.406	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	188	ASN	0	0.004	-0.002	31.087	0.004	0.004	0.000	0.000	0.000	0.000
165	C	189	MET	0	0.009	0.005	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	190	VAL	0	0.015	0.013	35.405	0.000	0.000	0.000	0.000	0.000	0.000
167	C	191	ILE	0	-0.001	0.003	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	192	ASN	0	-0.010	-0.002	37.173	0.003	0.003	0.000	0.000	0.000	0.000
169	C	193	CYS	0	0.025	0.021	39.006	0.002	0.002	0.000	0.000	0.000	0.000
170	C	194	VAL	0	-0.042	-0.022	40.034	0.000	0.000	0.000	0.000	0.000	0.000
171	C	195	LYS	1	0.940	0.965	37.117	0.092	0.092	0.000	0.000	0.000	0.000
172	C	196	SER	0	-0.033	-0.025	42.226	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	197	VAL	0	-0.077	-0.002	44.711	0.002	0.002	0.000	0.000	0.000	0.000
174	C	198	PRO	0	-0.015	0.005	45.992	0.001	0.001	0.000	0.000	0.000	0.000
175	C	199	LEU	0	-0.027	-0.036	43.113	0.005	0.005	0.000	0.000	0.000	0.000
176	C	200	SER	0	-0.014	-0.032	44.992	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	201	GLN	0	0.084	0.013	39.723	0.003	0.003	0.000	0.000	0.000	0.000
178	C	202	ASN	0	0.020	0.002	41.015	0.000	0.000	0.000	0.000	0.000	0.000
179	C	203	ASP	-1	-0.808	-0.877	42.352	-0.012	-0.012	0.000	0.000	0.000	0.000
180	C	204	GLY	0	0.070	0.036	39.878	0.006	0.006	0.000	0.000	0.000	0.000
181	C	205	GLN	0	-0.002	-0.004	35.827	0.008	0.008	0.000	0.000	0.000	0.000
182	C	206	LYS	1	0.848	0.920	38.538	0.019	0.019	0.000	0.000	0.000	0.000
183	C	207	ILE	0	-0.011	0.012	38.491	0.008	0.008	0.000	0.000	0.000	0.000
184	C	208	LEU	0	0.025	0.005	33.267	0.008	0.008	0.000	0.000	0.000	0.000
185	C	209	LEU	0	-0.001	0.014	35.528	0.008	0.008	0.000	0.000	0.000	0.000
186	C	210	SER	0	-0.065	-0.054	37.308	0.010	0.010	0.000	0.000	0.000	0.000
187	C	211	LEU	0	-0.011	-0.008	35.466	0.007	0.007	0.000	0.000	0.000	0.000
188	C	212	GLN	0	0.026	0.024	32.762	0.001	0.001	0.000	0.000	0.000	0.000
189	C	213	SER	0	-0.002	0.003	33.607	0.014	0.014	0.000	0.000	0.000	0.000
190	C	214	PRO	0	0.005	-0.005	35.324	0.010	0.010	0.000	0.000	0.000	0.000
191	C	215	PHE	0	0.016	-0.001	30.654	0.006	0.006	0.000	0.000	0.000	0.000
192	C	216	ASN	0	-0.021	-0.020	30.280	0.025	0.025	0.000	0.000	0.000	0.000
193	C	217	GLN	0	0.015	0.010	31.883	0.009	0.009	0.000	0.000	0.000	0.000
194	C	218	LEU	0	0.010	0.007	31.966	0.007	0.007	0.000	0.000	0.000	0.000
195	C	219	ILE	0	-0.012	0.010	26.221	0.007	0.007	0.000	0.000	0.000	0.000
196	C	220	GLU	-1	-0.809	-0.895	29.007	0.264	0.264	0.000	0.000	0.000	0.000
197	C	221	LYS	1	0.929	0.979	30.959	-0.124	-0.124	0.000	0.000	0.000	0.000
198	C	222	THR	0	-0.021	-0.042	27.379	0.001	0.001	0.000	0.000	0.000	0.000
199	C	223	LEU	0	-0.052	-0.036	24.834	0.014	0.014	0.000	0.000	0.000	0.000
200	C	224	GLU	-1	-0.951	-0.962	28.531	0.198	0.198	0.000	0.000	0.000	0.000
201	C	225	LEU	0	-0.076	-0.021	31.195	-0.011	-0.011	0.000	0.000	0.000	0.000
202	C	226	ASP	-1	-0.792	-0.888	30.187	0.222	0.222	0.000	0.000	0.000	0.000
203	C	227	GLU	-1	-0.865	-0.965	28.694	0.240	0.240	0.000	0.000	0.000	0.000
204	C	228	SER	0	-0.136	-0.078	31.847	-0.021	-0.021	0.000	0.000	0.000	0.000
205	C	229	HIS	0	0.015	0.012	34.206	-0.011	-0.011	0.000	0.000	0.000	0.000
206	C	230	LEU	0	0.000	0.013	30.267	-0.012	-0.012	0.000	0.000	0.000	0.000
207	C	231	CYS	0	-0.075	-0.044	33.636	-0.007	-0.007	0.000	0.000	0.000	0.000
208	C	232	THR	0	-0.050	-0.030	35.829	-0.008	-0.008	0.000	0.000	0.000	0.000
209	C	233	ALA	0	-0.038	-0.008	37.844	-0.006	-0.006	0.000	0.000	0.000	0.000

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