FMO DATABASE

FMODB ID: YZZ62

Calculation Name: 4AEZ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEZ

Chain ID: C

ChEMBL ID:

UniProt ID: O14417

Base Structure: X-ray

Registration Date: 2023-06-21

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2505182.33972
FMO2-HF: Nuclear repulsion	2416274.297524
FMO2-HF: Total energy	-88908.042196
FMO2-MP2: Total energy	-89170.146681

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:9:ASN)

Summations of interaction energy for fragment #1(C:9: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.
-1.814	-0.099	-0.025	-0.772	-0.918	0

Interaction energy analysis for fragmet #1(C:9:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.021

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	11	VAL	0	-0.031	-0.011	3.808	-0.557	1.158	-0.025	-0.772	-0.918
4	C	12	HIS	0	0.026	0.027	5.898	0.004	0.004	0.000	0.000	0.000
5	C	13	MET	0	0.046	0.010	8.834	0.031	0.031	0.000	0.000	0.000
6	C	14	ASP	-1	-0.804	-0.905	12.246	0.272	0.272	0.000	0.000	0.000
7	C	15	VAL	0	-0.024	-0.015	9.396	-0.006	-0.006	0.000	0.000	0.000
8	C	16	ILE	0	-0.022	0.018	10.463	0.006	0.006	0.000	0.000	0.000
9	C	17	GLU	-1	-0.948	-0.977	13.224	0.209	0.209	0.000	0.000	0.000
10	C	18	GLN	0	-0.061	-0.032	14.472	0.006	0.006	0.000	0.000	0.000
11	C	19	SER	0	0.037	0.004	15.485	-0.022	-0.022	0.000	0.000	0.000
12	C	20	LYS	1	0.925	0.964	17.497	-0.200	-0.200	0.000	0.000	0.000
13	C	21	GLU	-1	-0.920	-0.962	19.128	0.196	0.196	0.000	0.000	0.000
14	C	22	ASN	0	-0.072	-0.029	19.806	-0.026	-0.026	0.000	0.000	0.000
15	C	23	ILE	0	-0.057	-0.020	16.434	0.024	0.024	0.000	0.000	0.000
16	C	24	GLU	-1	-0.807	-0.886	20.052	0.245	0.245	0.000	0.000	0.000
17	C	25	PRO	0	0.008	0.017	21.387	0.026	0.026	0.000	0.000	0.000
18	C	26	ARG	1	0.804	0.884	18.573	-0.395	-0.395	0.000	0.000	0.000
19	C	27	LYS	1	0.964	0.971	21.619	-0.159	-0.159	0.000	0.000	0.000
20	C	28	ALA	0	-0.056	-0.026	19.165	-0.009	-0.009	0.000	0.000	0.000
21	C	29	GLY	0	0.001	0.018	17.384	0.034	0.034	0.000	0.000	0.000
22	C	30	HIS	0	-0.043	-0.042	14.617	0.055	0.055	0.000	0.000	0.000
23	C	31	SER	0	-0.006	0.007	10.225	0.109	0.109	0.000	0.000	0.000
24	C	32	ALA	0	0.092	0.034	7.536	-0.060	-0.060	0.000	0.000	0.000
25	C	33	SER	0	0.027	0.004	5.724	-0.341	-0.341	0.000	0.000	0.000
26	C	34	ALA	0	-0.006	0.007	7.466	-0.221	-0.221	0.000	0.000	0.000
27	C	35	LEU	0	0.038	0.032	11.063	-0.146	-0.146	0.000	0.000	0.000
28	C	36	ALA	0	-0.015	-0.002	7.601	-0.101	-0.101	0.000	0.000	0.000
29	C	37	LYS	1	0.923	0.958	9.521	-0.771	-0.771	0.000	0.000	0.000
30	C	38	SER	0	-0.038	-0.040	11.500	-0.096	-0.096	0.000	0.000	0.000
31	C	39	SER	0	-0.047	-0.060	12.423	-0.057	-0.057	0.000	0.000	0.000
32	C	40	SER	0	-0.074	-0.018	11.522	-0.034	-0.034	0.000	0.000	0.000
33	C	41	ARG	1	0.814	0.936	13.977	-0.500	-0.500	0.000	0.000	0.000
34	C	42	ASN	0	0.027	0.006	16.913	-0.031	-0.031	0.000	0.000	0.000
35	C	43	HIS	0	-0.002	0.004	19.485	-0.023	-0.023	0.000	0.000	0.000
36	C	44	THR	0	-0.031	-0.023	21.274	-0.023	-0.023	0.000	0.000	0.000
37	C	45	GLU	-1	-0.872	-0.952	23.475	0.171	0.171	0.000	0.000	0.000
38	C	46	LYS	1	0.970	0.981	19.457	-0.239	-0.239	0.000	0.000	0.000
39	C	47	GLU	-1	-0.846	-0.912	17.997	0.368	0.368	0.000	0.000	0.000
40	C	48	VAL	0	0.045	0.022	20.673	0.024	0.024	0.000	0.000	0.000
41	C	49	ALA	0	-0.014	-0.007	23.305	0.002	0.002	0.000	0.000	0.000
42	C	50	GLY	0	-0.008	-0.009	20.156	-0.004	-0.004	0.000	0.000	0.000
43	C	51	LEU	0	0.011	0.008	17.890	0.015	0.015	0.000	0.000	0.000
44	C	52	GLN	0	0.013	0.013	20.892	0.007	0.007	0.000	0.000	0.000
45	C	53	LYS	1	0.909	0.939	22.348	-0.218	-0.218	0.000	0.000	0.000
46	C	54	GLU	-1	-0.879	-0.927	16.391	0.541	0.541	0.000	0.000	0.000
47	C	55	ARG	1	0.901	0.968	20.907	-0.275	-0.275	0.000	0.000	0.000
48	C	56	MET	0	-0.045	-0.024	23.421	-0.016	-0.016	0.000	0.000	0.000
49	C	57	GLY	0	-0.018	-0.003	22.671	-0.017	-0.017	0.000	0.000	0.000
50	C	58	HIS	0	-0.015	-0.015	18.158	-0.045	-0.045	0.000	0.000	0.000
51	C	59	GLU	-1	-0.743	-0.842	23.262	0.186	0.186	0.000	0.000	0.000
52	C	60	ARG	1	0.982	0.998	24.837	-0.206	-0.206	0.000	0.000	0.000
53	C	61	LYS	1	0.905	0.954	20.090	-0.319	-0.319	0.000	0.000	0.000
54	C	62	ILE	0	0.027	0.005	25.811	-0.009	-0.009	0.000	0.000	0.000
55	C	63	GLU	-1	-0.979	-0.963	28.010	0.127	0.127	0.000	0.000	0.000
56	C	64	THR	0	-0.034	-0.015	28.133	-0.009	-0.009	0.000	0.000	0.000
57	C	65	SER	0	-0.028	-0.036	27.889	-0.009	-0.009	0.000	0.000	0.000
58	C	66	GLU	-1	-0.926	-0.961	29.047	0.096	0.096	0.000	0.000	0.000
59	C	67	SER	0	-0.065	-0.038	30.670	-0.009	-0.009	0.000	0.000	0.000
60	C	68	LEU	0	-0.088	-0.034	25.460	-0.004	-0.004	0.000	0.000	0.000
61	C	69	ASP	-1	-0.855	-0.915	27.841	0.059	0.059	0.000	0.000	0.000
62	C	70	ASP	-1	-0.834	-0.870	25.259	0.141	0.141	0.000	0.000	0.000
63	C	71	PRO	0	0.039	0.021	25.620	0.021	0.021	0.000	0.000	0.000
64	C	72	LEU	0	-0.017	-0.007	25.123	0.020	0.020	0.000	0.000	0.000
65	C	73	GLN	0	-0.057	-0.043	18.731	-0.005	-0.005	0.000	0.000	0.000
66	C	74	VAL	0	0.029	0.014	21.486	0.039	0.039	0.000	0.000	0.000
67	C	75	TRP	0	0.059	0.010	22.447	0.036	0.036	0.000	0.000	0.000
68	C	76	ILE	0	-0.035	-0.004	18.934	0.026	0.026	0.000	0.000	0.000
69	C	77	ASP	-1	-0.855	-0.909	17.810	0.433	0.433	0.000	0.000	0.000
70	C	78	TYR	0	-0.061	-0.033	18.299	0.063	0.063	0.000	0.000	0.000
71	C	79	ILE	0	0.022	-0.011	20.660	0.021	0.021	0.000	0.000	0.000
72	C	80	LYS	1	0.911	0.958	11.848	-0.950	-0.950	0.000	0.000	0.000
73	C	81	TRP	0	-0.031	-0.025	16.437	0.035	0.035	0.000	0.000	0.000
74	C	82	THR	0	0.014	0.003	17.493	0.008	0.008	0.000	0.000	0.000
75	C	83	LEU	0	-0.052	-0.031	18.175	-0.002	-0.002	0.000	0.000	0.000
76	C	84	ASP	-1	-0.883	-0.954	13.179	0.960	0.960	0.000	0.000	0.000
77	C	85	ASN	0	-0.050	-0.042	15.171	0.048	0.048	0.000	0.000	0.000
78	C	86	PHE	0	-0.007	0.001	17.021	-0.034	-0.034	0.000	0.000	0.000
79	C	87	PRO	0	0.047	0.045	16.866	-0.023	-0.023	0.000	0.000	0.000
80	C	88	GLN	0	0.098	0.035	18.790	0.005	0.005	0.000	0.000	0.000
81	C	89	GLY	0	-0.028	-0.008	21.908	-0.024	-0.024	0.000	0.000	0.000
82	C	90	GLU	-1	-0.847	-0.917	23.707	0.212	0.212	0.000	0.000	0.000
83	C	91	THR	0	0.017	-0.003	25.405	-0.009	-0.009	0.000	0.000	0.000
84	C	92	LYS	1	0.983	0.986	27.998	-0.148	-0.148	0.000	0.000	0.000
85	C	93	THR	0	-0.043	-0.026	25.794	0.004	0.004	0.000	0.000	0.000
86	C	94	SER	0	-0.015	-0.005	23.640	0.005	0.005	0.000	0.000	0.000
87	C	95	GLY	0	0.042	0.020	25.202	0.011	0.011	0.000	0.000	0.000
88	C	96	LEU	0	0.022	0.015	23.414	-0.001	-0.001	0.000	0.000	0.000
89	C	97	VAL	0	0.028	0.006	26.384	-0.003	-0.003	0.000	0.000	0.000
90	C	98	THR	0	0.012	0.008	29.674	-0.012	-0.012	0.000	0.000	0.000
91	C	99	LEU	0	-0.029	-0.003	23.882	-0.010	-0.010	0.000	0.000	0.000
92	C	100	LEU	0	-0.008	-0.012	25.121	-0.006	-0.006	0.000	0.000	0.000
93	C	101	GLU	-1	-0.892	-0.934	28.492	0.122	0.122	0.000	0.000	0.000
94	C	102	ARG	1	0.747	0.851	29.255	-0.188	-0.188	0.000	0.000	0.000
95	C	103	CYS	0	0.015	0.027	27.741	-0.006	-0.006	0.000	0.000	0.000
96	C	104	THR	0	-0.007	-0.012	29.798	-0.013	-0.013	0.000	0.000	0.000
97	C	105	ARG	1	0.971	0.982	32.054	-0.133	-0.133	0.000	0.000	0.000
98	C	106	GLU	-1	-0.948	-0.958	31.329	0.119	0.119	0.000	0.000	0.000
99	C	107	PHE	0	-0.009	-0.020	28.768	-0.010	-0.010	0.000	0.000	0.000
100	C	108	VAL	0	0.032	0.045	33.762	-0.008	-0.008	0.000	0.000	0.000
101	C	109	ARG	1	0.925	0.937	36.724	-0.081	-0.081	0.000	0.000	0.000
102	C	110	ASN	0	0.023	0.020	33.606	-0.011	-0.011	0.000	0.000	0.000
103	C	111	PRO	0	0.011	-0.019	35.707	0.003	0.003	0.000	0.000	0.000
104	C	112	LEU	0	0.014	0.022	30.401	-0.002	-0.002	0.000	0.000	0.000
105	C	113	TYR	0	-0.041	-0.082	27.591	0.001	0.001	0.000	0.000	0.000
106	C	114	LYS	1	0.834	0.948	32.261	-0.068	-0.068	0.000	0.000	0.000
107	C	115	ASP	-1	-0.854	-0.939	33.506	0.065	0.065	0.000	0.000	0.000
108	C	116	ASP	-1	-0.825	-0.879	27.054	0.130	0.130	0.000	0.000	0.000
109	C	117	VAL	0	-0.010	-0.029	25.500	0.010	0.010	0.000	0.000	0.000
110	C	118	ARG	1	0.749	0.842	22.757	-0.143	-0.143	0.000	0.000	0.000
111	C	119	TYR	0	0.032	0.010	25.305	0.013	0.013	0.000	0.000	0.000
112	C	120	LEU	0	0.018	0.012	28.151	0.003	0.003	0.000	0.000	0.000
113	C	121	ARG	1	0.910	0.952	22.551	-0.186	-0.186	0.000	0.000	0.000
114	C	122	ILE	0	0.049	0.030	24.351	0.007	0.007	0.000	0.000	0.000
115	C	123	TRP	0	0.037	0.012	26.857	0.001	0.001	0.000	0.000	0.000
116	C	124	MET	0	-0.109	-0.052	28.298	-0.006	-0.006	0.000	0.000	0.000
117	C	125	GLN	0	-0.052	-0.029	22.249	-0.004	-0.004	0.000	0.000	0.000
118	C	126	TYR	0	-0.001	0.001	27.520	-0.001	-0.001	0.000	0.000	0.000
119	C	127	VAL	0	0.022	0.002	30.403	-0.004	-0.004	0.000	0.000	0.000
120	C	128	ASN	0	-0.049	-0.020	27.981	-0.016	-0.016	0.000	0.000	0.000
121	C	129	TYR	0	-0.040	-0.017	26.953	0.004	0.004	0.000	0.000	0.000
122	C	130	ILE	0	-0.033	-0.008	33.136	-0.005	-0.005	0.000	0.000	0.000
123	C	131	ASP	-1	-0.870	-0.928	36.457	0.102	0.102	0.000	0.000	0.000
124	C	132	GLU	-1	-0.968	-0.983	39.734	0.076	0.076	0.000	0.000	0.000
125	C	133	PRO	0	-0.016	-0.018	37.001	-0.001	-0.001	0.000	0.000	0.000
126	C	134	VAL	0	-0.033	-0.012	38.814	0.000	0.000	0.000	0.000	0.000
127	C	135	GLU	-1	-0.818	-0.918	41.687	0.069	0.069	0.000	0.000	0.000
128	C	136	LEU	0	-0.025	0.009	34.419	-0.001	-0.001	0.000	0.000	0.000
129	C	137	PHE	0	-0.006	-0.023	34.935	-0.001	-0.001	0.000	0.000	0.000
130	C	138	SER	0	-0.006	-0.007	39.071	-0.005	-0.005	0.000	0.000	0.000
131	C	139	PHE	0	-0.015	0.006	38.169	-0.004	-0.004	0.000	0.000	0.000
132	C	140	LEU	0	0.013	-0.013	34.624	-0.003	-0.003	0.000	0.000	0.000
133	C	141	ALA	0	-0.023	-0.014	38.748	-0.003	-0.003	0.000	0.000	0.000
134	C	142	HIS	0	-0.037	-0.001	41.368	-0.005	-0.005	0.000	0.000	0.000
135	C	143	HIS	0	-0.058	-0.027	39.904	-0.004	-0.004	0.000	0.000	0.000
136	C	144	HIS	0	-0.023	-0.016	40.210	0.001	0.001	0.000	0.000	0.000
137	C	145	ILE	0	0.001	0.013	34.359	0.000	0.000	0.000	0.000	0.000
138	C	146	GLY	0	0.022	0.004	33.984	0.002	0.002	0.000	0.000	0.000
139	C	147	GLN	0	-0.008	-0.006	34.768	-0.006	-0.006	0.000	0.000	0.000
140	C	148	GLU	-1	-0.815	-0.875	35.780	0.039	0.039	0.000	0.000	0.000
141	C	149	SER	0	-0.022	-0.016	30.904	-0.003	-0.003	0.000	0.000	0.000
142	C	150	SER	0	-0.032	-0.051	32.218	-0.002	-0.002	0.000	0.000	0.000
143	C	151	ILE	0	-0.006	-0.006	27.146	0.001	0.001	0.000	0.000	0.000
144	C	152	PHE	0	0.058	0.045	31.534	0.004	0.004	0.000	0.000	0.000
145	C	153	TYR	0	-0.061	-0.065	34.288	-0.001	-0.001	0.000	0.000	0.000
146	C	154	GLU	-1	-0.742	-0.840	31.145	0.088	0.088	0.000	0.000	0.000
147	C	155	GLU	-1	-0.897	-0.954	30.632	0.126	0.126	0.000	0.000	0.000
148	C	156	TYR	0	0.001	0.010	34.220	-0.002	-0.002	0.000	0.000	0.000
149	C	157	ALA	0	-0.008	-0.017	37.839	-0.002	-0.002	0.000	0.000	0.000
150	C	158	ASN	0	0.015	0.007	33.067	-0.008	-0.008	0.000	0.000	0.000
151	C	159	TYR	0	0.033	0.033	37.059	0.000	0.000	0.000	0.000	0.000
152	C	160	PHE	0	0.010	-0.016	38.493	-0.002	-0.002	0.000	0.000	0.000
153	C	161	GLU	-1	-0.779	-0.875	39.288	0.062	0.062	0.000	0.000	0.000
154	C	162	SER	0	-0.090	-0.038	37.906	-0.001	-0.001	0.000	0.000	0.000
155	C	163	ARG	1	0.908	0.953	39.878	-0.082	-0.082	0.000	0.000	0.000
156	C	164	GLY	0	0.026	0.025	42.993	-0.003	-0.003	0.000	0.000	0.000
157	C	165	LEU	0	-0.068	-0.036	44.632	-0.004	-0.004	0.000	0.000	0.000
158	C	166	PHE	0	0.086	0.025	42.919	0.001	0.001	0.000	0.000	0.000
159	C	167	GLN	0	0.078	0.063	45.735	-0.001	-0.001	0.000	0.000	0.000
160	C	168	LYS	1	0.866	0.938	45.498	-0.053	-0.053	0.000	0.000	0.000
161	C	169	ALA	0	0.030	0.012	41.657	0.001	0.001	0.000	0.000	0.000
162	C	170	ASP	-1	-0.800	-0.892	42.728	0.039	0.039	0.000	0.000	0.000
163	C	171	GLU	-1	-0.872	-0.936	44.961	0.044	0.044	0.000	0.000	0.000
164	C	172	VAL	0	-0.057	-0.016	39.781	-0.001	-0.001	0.000	0.000	0.000
165	C	173	TYR	0	0.040	0.010	37.417	0.001	0.001	0.000	0.000	0.000
166	C	174	GLN	0	-0.011	-0.008	41.868	-0.003	-0.003	0.000	0.000	0.000
167	C	175	LYS	1	0.883	0.957	42.026	-0.056	-0.056	0.000	0.000	0.000
168	C	176	GLY	0	0.094	0.035	40.120	-0.001	-0.001	0.000	0.000	0.000
169	C	177	LYS	1	0.954	0.971	40.790	-0.027	-0.027	0.000	0.000	0.000
170	C	178	ARG	1	0.863	0.930	42.543	-0.040	-0.040	0.000	0.000	0.000
171	C	179	MET	0	-0.033	-0.002	40.217	-0.003	-0.003	0.000	0.000	0.000
172	C	180	LYS	1	0.891	0.972	39.540	-0.020	-0.020	0.000	0.000	0.000
173	C	181	ALA	0	0.028	0.019	35.916	0.000	0.000	0.000	0.000	0.000
174	C	182	LYS	1	0.885	0.960	33.189	-0.039	-0.039	0.000	0.000	0.000
175	C	183	PRO	0	0.030	-0.027	29.044	0.007	0.007	0.000	0.000	0.000
176	C	184	PHE	0	0.063	0.010	32.178	0.001	0.001	0.000	0.000	0.000
177	C	185	LEU	0	0.029	0.039	30.580	0.001	0.001	0.000	0.000	0.000
178	C	186	ARG	1	0.822	0.885	26.224	-0.099	-0.099	0.000	0.000	0.000
179	C	187	PHE	0	0.019	0.008	32.310	0.001	0.001	0.000	0.000	0.000
180	C	188	GLN	0	-0.007	0.001	35.267	0.000	0.000	0.000	0.000	0.000
181	C	189	GLN	0	0.006	0.002	33.245	0.000	0.000	0.000	0.000	0.000
182	C	190	LYS	1	0.889	0.955	29.802	-0.076	-0.076	0.000	0.000	0.000
183	C	191	TYR	0	-0.036	-0.020	35.534	0.000	0.000	0.000	0.000	0.000
184	C	192	GLN	0	-0.015	-0.009	38.788	0.000	0.000	0.000	0.000	0.000
185	C	193	GLN	0	0.003	-0.012	33.196	0.003	0.003	0.000	0.000	0.000
186	C	194	PHE	0	-0.035	-0.003	38.511	0.000	0.000	0.000	0.000	0.000
187	C	195	THR	0	0.019	-0.004	39.996	-0.001	-0.001	0.000	0.000	0.000
188	C	196	HIS	0	-0.086	-0.032	40.046	-0.003	-0.003	0.000	0.000	0.000
189	C	197	ARG	1	0.905	0.929	36.181	-0.063	-0.063	0.000	0.000	0.000
190	C	198	TRP	0	-0.062	-0.026	42.133	0.001	0.001	0.000	0.000	0.000
191	C	199	LEU	0	-0.035	-0.024	45.182	-0.001	-0.001	0.000	0.000	0.000
192	C	200	GLU	-1	-0.922	-0.960	42.238	0.039	0.039	0.000	0.000	0.000
193	C	201	PHE	0	-0.046	-0.029	40.678	0.000	0.000	0.000	0.000	0.000
194	C	202	ALA	0	-0.073	-0.020	46.252	0.000	0.000	0.000	0.000	0.000
195	C	203	PRO	0	0.082	0.041	49.060	-0.001	-0.001	0.000	0.000	0.000
196	C	204	GLN	0	0.007	0.004	51.069	-0.002	-0.002	0.000	0.000	0.000
197	C	205	SER	0	-0.072	-0.037	50.500	0.000	0.000	0.000	0.000	0.000
198	C	206	PHE	0	-0.003	0.002	47.212	0.000	0.000	0.000	0.000	0.000
199	C	207	SER	0	-0.006	-0.025	51.455	-0.002	-0.002	0.000	0.000	0.000
200	C	208	SER	0	-0.045	-0.005	50.683	-0.001	-0.001	0.000	0.000	0.000
201	C	209	ASN	0	-0.026	-0.036	52.830	0.000	0.000	0.000	0.000	0.000
202	C	210	THR	0	0.081	0.026	52.515	0.000	0.000	0.000	0.000	0.000
203	C	211	ASN	0	-0.080	-0.029	54.145	0.000	0.000	0.000	0.000	0.000
204	C	212	SER	0	-0.003	0.016	56.814	-0.001	-0.001	0.000	0.000	0.000
205	C	213	VAL	0	0.016	0.003	57.872	-0.001	-0.001	0.000	0.000	0.000
206	C	214	ASN	0	0.017	0.004	60.636	0.001	0.001	0.000	0.000	0.000
207	C	215	PRO	0	-0.019	-0.014	63.185	-0.001	-0.001	0.000	0.000	0.000
208	C	216	LEU	0	-0.009	-0.008	65.847	0.000	0.000	0.000	0.000	0.000
209	C	217	GLN	0	0.024	0.036	65.247	0.000	0.000	0.000	0.000	0.000
210	C	218	THR	0	0.003	-0.007	69.708	-0.001	-0.001	0.000	0.000	0.000
211	C	219	THR	0	-0.048	-0.031	68.096	0.000	0.000	0.000	0.000	0.000
212	C	220	PHE	0	-0.021	-0.022	71.337	-0.001	-0.001	0.000	0.000	0.000
213	C	221	GLU	-1	-0.907	-0.939	74.747	0.007	0.007	0.000	0.000	0.000
214	C	222	SER	0	-0.064	-0.022	78.419	0.000	0.000	0.000	0.000	0.000
215	C	223	THR	0	0.019	0.011	81.297	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:9:ASN)