FMO DATABASE

FMODB ID: V5581

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2506588.759565
FMO2-HF: Nuclear repulsion	2417679.504758
FMO2-HF: Total energy	-88909.254808
FMO2-MP2: Total energy	-89171.348227

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.
-1.311	0.416	-0.025	-0.772	-0.93	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 : -0.009 / q_NPA : -0.022

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	-0.032	-0.010	3.808	-0.240	1.487	-0.025	-0.772	-0.930
4	C	12	HIS	0	0.007	0.003	5.879	-0.037	-0.037	0.000	0.000	0.000
5	C	13	MET	0	0.049	0.016	8.809	0.036	0.036	0.000	0.000	0.000
6	C	14	ASP	-1	-0.835	-0.912	12.223	0.082	0.082	0.000	0.000	0.000
7	C	15	VAL	0	0.010	0.000	9.246	0.019	0.019	0.000	0.000	0.000
8	C	16	ILE	0	-0.017	0.012	10.322	0.028	0.028	0.000	0.000	0.000
9	C	17	GLU	-1	-0.840	-0.913	13.211	0.055	0.055	0.000	0.000	0.000
10	C	18	GLN	0	-0.052	-0.026	14.131	0.019	0.019	0.000	0.000	0.000
11	C	19	SER	0	0.012	-0.009	15.240	0.004	0.004	0.000	0.000	0.000
12	C	20	LYS	1	0.824	0.896	17.491	-0.051	-0.051	0.000	0.000	0.000
13	C	21	GLU	-1	-0.901	-0.951	19.118	0.088	0.088	0.000	0.000	0.000
14	C	22	ASN	0	-0.094	-0.044	19.658	-0.004	-0.004	0.000	0.000	0.000
15	C	23	ILE	0	-0.057	-0.021	16.369	0.024	0.024	0.000	0.000	0.000
16	C	24	GLU	-1	-0.774	-0.868	20.063	0.163	0.163	0.000	0.000	0.000
17	C	25	PRO	0	0.011	0.010	21.399	0.009	0.009	0.000	0.000	0.000
18	C	26	ARG	1	0.788	0.877	18.383	-0.263	-0.263	0.000	0.000	0.000
19	C	27	LYS	1	0.900	0.930	21.696	-0.074	-0.074	0.000	0.000	0.000
20	C	28	ALA	0	-0.047	-0.022	19.439	-0.017	-0.017	0.000	0.000	0.000
21	C	29	GLY	0	0.000	0.018	17.586	0.008	0.008	0.000	0.000	0.000
22	C	30	HIS	0	-0.040	-0.038	14.581	0.074	0.074	0.000	0.000	0.000
23	C	31	SER	0	-0.012	0.001	10.206	0.010	0.010	0.000	0.000	0.000
24	C	32	ALA	0	0.084	0.031	7.603	-0.011	-0.011	0.000	0.000	0.000
25	C	33	SER	0	0.021	0.002	5.815	-0.313	-0.313	0.000	0.000	0.000
26	C	34	ALA	0	-0.007	0.007	7.474	-0.111	-0.111	0.000	0.000	0.000
27	C	35	LEU	0	0.044	0.027	11.058	-0.091	-0.091	0.000	0.000	0.000
28	C	36	ALA	0	-0.009	0.000	7.634	-0.061	-0.061	0.000	0.000	0.000
29	C	37	LYS	1	0.914	0.962	9.522	-0.783	-0.783	0.000	0.000	0.000
30	C	38	SER	0	-0.028	-0.025	11.510	-0.065	-0.065	0.000	0.000	0.000
31	C	39	SER	0	-0.018	-0.026	12.420	-0.028	-0.028	0.000	0.000	0.000
32	C	40	SER	0	-0.080	-0.032	11.460	-0.007	-0.007	0.000	0.000	0.000
33	C	41	ARG	1	0.753	0.890	13.982	-0.441	-0.441	0.000	0.000	0.000
34	C	42	ASN	0	0.017	0.007	16.922	-0.044	-0.044	0.000	0.000	0.000
35	C	43	HIS	0	-0.002	0.000	19.495	-0.018	-0.018	0.000	0.000	0.000
36	C	44	THR	0	0.001	-0.010	21.369	-0.018	-0.018	0.000	0.000	0.000
37	C	45	GLU	-1	-0.878	-0.953	23.491	0.190	0.190	0.000	0.000	0.000
38	C	46	LYS	1	0.954	0.975	19.918	-0.304	-0.304	0.000	0.000	0.000
39	C	47	GLU	-1	-0.815	-0.891	17.248	0.409	0.409	0.000	0.000	0.000
40	C	48	VAL	0	0.043	0.016	20.692	0.027	0.027	0.000	0.000	0.000
41	C	49	ALA	0	-0.010	-0.004	23.324	0.004	0.004	0.000	0.000	0.000
42	C	50	GLY	0	-0.016	-0.010	20.177	0.002	0.002	0.000	0.000	0.000
43	C	51	LEU	0	0.003	0.007	17.826	0.022	0.022	0.000	0.000	0.000
44	C	52	GLN	0	0.022	0.011	20.890	0.003	0.003	0.000	0.000	0.000
45	C	53	LYS	1	0.930	0.953	22.473	-0.272	-0.272	0.000	0.000	0.000
46	C	54	GLU	-1	-0.889	-0.926	16.512	0.619	0.619	0.000	0.000	0.000
47	C	55	ARG	1	0.853	0.925	20.904	-0.275	-0.275	0.000	0.000	0.000
48	C	56	MET	0	-0.030	-0.021	23.420	-0.017	-0.017	0.000	0.000	0.000
49	C	57	GLY	0	-0.020	-0.002	22.604	-0.017	-0.017	0.000	0.000	0.000
50	C	58	HIS	0	0.005	-0.009	18.146	-0.039	-0.039	0.000	0.000	0.000
51	C	59	GLU	-1	-0.746	-0.816	23.240	0.200	0.200	0.000	0.000	0.000
52	C	60	ARG	1	0.975	0.996	25.037	-0.271	-0.271	0.000	0.000	0.000
53	C	61	LYS	1	0.863	0.940	19.587	-0.423	-0.423	0.000	0.000	0.000
54	C	62	ILE	0	0.028	0.004	25.755	-0.012	-0.012	0.000	0.000	0.000
55	C	63	GLU	-1	-0.949	-0.957	27.990	0.170	0.170	0.000	0.000	0.000
56	C	64	THR	0	-0.026	-0.015	28.277	-0.008	-0.008	0.000	0.000	0.000
57	C	65	SER	0	-0.047	-0.034	27.795	-0.009	-0.009	0.000	0.000	0.000
58	C	66	GLU	-1	-0.940	-0.965	29.003	0.111	0.111	0.000	0.000	0.000
59	C	67	SER	0	-0.056	-0.035	30.523	-0.010	-0.010	0.000	0.000	0.000
60	C	68	LEU	0	-0.072	-0.031	25.135	-0.002	-0.002	0.000	0.000	0.000
61	C	69	ASP	-1	-0.868	-0.925	27.899	0.093	0.093	0.000	0.000	0.000
62	C	70	ASP	-1	-0.811	-0.868	24.730	0.138	0.138	0.000	0.000	0.000
63	C	71	PRO	0	0.032	0.022	25.606	0.023	0.023	0.000	0.000	0.000
64	C	72	LEU	0	-0.032	-0.017	25.181	0.019	0.019	0.000	0.000	0.000
65	C	73	GLN	0	-0.038	-0.030	18.882	-0.019	-0.019	0.000	0.000	0.000
66	C	74	VAL	0	0.035	0.018	21.508	0.038	0.038	0.000	0.000	0.000
67	C	75	TRP	0	0.040	0.002	22.465	0.034	0.034	0.000	0.000	0.000
68	C	76	ILE	0	-0.032	0.000	19.017	0.018	0.018	0.000	0.000	0.000
69	C	77	ASP	-1	-0.863	-0.920	17.852	0.453	0.453	0.000	0.000	0.000
70	C	78	TYR	0	-0.079	-0.044	18.353	0.061	0.061	0.000	0.000	0.000
71	C	79	ILE	0	0.020	-0.014	20.740	0.014	0.014	0.000	0.000	0.000
72	C	80	LYS	1	0.855	0.903	12.125	-0.806	-0.806	0.000	0.000	0.000
73	C	81	TRP	0	-0.019	-0.027	16.522	0.013	0.013	0.000	0.000	0.000
74	C	82	THR	0	0.013	0.001	17.578	0.007	0.007	0.000	0.000	0.000
75	C	83	LEU	0	-0.037	-0.025	18.432	-0.007	-0.007	0.000	0.000	0.000
76	C	84	ASP	-1	-0.849	-0.905	13.595	0.800	0.800	0.000	0.000	0.000
77	C	85	ASN	0	-0.021	-0.019	15.177	0.036	0.036	0.000	0.000	0.000
78	C	86	PHE	0	0.013	0.011	17.025	-0.025	-0.025	0.000	0.000	0.000
79	C	87	PRO	0	0.033	0.041	16.820	-0.023	-0.023	0.000	0.000	0.000
80	C	88	GLN	0	0.098	0.034	18.798	-0.006	-0.006	0.000	0.000	0.000
81	C	89	GLY	0	-0.002	0.004	21.904	-0.020	-0.020	0.000	0.000	0.000
82	C	90	GLU	-1	-0.853	-0.906	23.715	0.184	0.184	0.000	0.000	0.000
83	C	91	THR	0	0.012	-0.001	25.561	-0.006	-0.006	0.000	0.000	0.000
84	C	92	LYS	1	0.970	0.978	28.003	-0.131	-0.131	0.000	0.000	0.000
85	C	93	THR	0	-0.016	-0.016	25.944	0.000	0.000	0.000	0.000	0.000
86	C	94	SER	0	0.002	-0.002	23.659	0.011	0.011	0.000	0.000	0.000
87	C	95	GLY	0	0.033	0.023	25.206	0.015	0.015	0.000	0.000	0.000
88	C	96	LEU	0	0.027	0.017	23.336	0.001	0.001	0.000	0.000	0.000
89	C	97	VAL	0	0.027	0.005	26.390	-0.002	-0.002	0.000	0.000	0.000
90	C	98	THR	0	0.009	0.008	29.734	-0.009	-0.009	0.000	0.000	0.000
91	C	99	LEU	0	-0.033	-0.005	23.930	-0.007	-0.007	0.000	0.000	0.000
92	C	100	LEU	0	0.001	-0.006	25.311	-0.004	-0.004	0.000	0.000	0.000
93	C	101	GLU	-1	-0.763	-0.834	28.624	0.102	0.102	0.000	0.000	0.000
94	C	102	ARG	1	0.768	0.855	29.201	-0.193	-0.193	0.000	0.000	0.000
95	C	103	CYS	0	0.003	0.021	27.767	-0.005	-0.005	0.000	0.000	0.000
96	C	104	THR	0	-0.009	-0.019	29.886	-0.011	-0.011	0.000	0.000	0.000
97	C	105	ARG	1	0.831	0.893	32.166	-0.120	-0.120	0.000	0.000	0.000
98	C	106	GLU	-1	-0.920	-0.945	31.233	0.129	0.129	0.000	0.000	0.000
99	C	107	PHE	0	-0.005	-0.020	28.526	-0.008	-0.008	0.000	0.000	0.000
100	C	108	VAL	0	0.020	0.039	33.830	-0.008	-0.008	0.000	0.000	0.000
101	C	109	ARG	1	0.928	0.942	36.812	-0.079	-0.079	0.000	0.000	0.000
102	C	110	ASN	0	0.021	0.015	33.643	-0.011	-0.011	0.000	0.000	0.000
103	C	111	PRO	0	0.023	-0.007	35.769	0.000	0.000	0.000	0.000	0.000
104	C	112	LEU	0	0.003	0.016	30.490	-0.005	-0.005	0.000	0.000	0.000
105	C	113	TYR	0	-0.023	-0.050	27.901	0.000	0.000	0.000	0.000	0.000
106	C	114	LYS	1	0.814	0.928	32.301	-0.058	-0.058	0.000	0.000	0.000
107	C	115	ASP	-1	-0.858	-0.947	33.346	0.036	0.036	0.000	0.000	0.000
108	C	116	ASP	-1	-0.821	-0.876	26.964	0.098	0.098	0.000	0.000	0.000
109	C	117	VAL	0	-0.012	-0.030	25.390	0.006	0.006	0.000	0.000	0.000
110	C	118	ARG	1	0.731	0.825	22.639	-0.138	-0.138	0.000	0.000	0.000
111	C	119	TYR	0	0.031	0.013	25.428	0.009	0.009	0.000	0.000	0.000
112	C	120	LEU	0	0.011	0.010	28.267	0.002	0.002	0.000	0.000	0.000
113	C	121	ARG	1	0.924	0.958	21.933	-0.096	-0.096	0.000	0.000	0.000
114	C	122	ILE	0	0.044	0.028	24.204	0.004	0.004	0.000	0.000	0.000
115	C	123	TRP	0	0.044	0.007	27.011	0.001	0.001	0.000	0.000	0.000
116	C	124	MET	0	-0.109	-0.046	28.545	-0.006	-0.006	0.000	0.000	0.000
117	C	125	GLN	0	-0.037	-0.023	22.692	-0.005	-0.005	0.000	0.000	0.000
118	C	126	TYR	0	-0.002	-0.021	27.718	-0.001	-0.001	0.000	0.000	0.000
119	C	127	VAL	0	0.013	0.001	30.584	-0.003	-0.003	0.000	0.000	0.000
120	C	128	ASN	0	-0.086	-0.033	28.624	-0.014	-0.014	0.000	0.000	0.000
121	C	129	TYR	0	-0.041	-0.019	26.750	0.002	0.002	0.000	0.000	0.000
122	C	130	ILE	0	-0.045	-0.011	33.192	-0.002	-0.002	0.000	0.000	0.000
123	C	131	ASP	-1	-0.875	-0.927	36.631	0.068	0.068	0.000	0.000	0.000
124	C	132	GLU	-1	-0.971	-0.987	39.807	0.046	0.046	0.000	0.000	0.000
125	C	133	PRO	0	-0.010	-0.013	37.319	-0.001	-0.001	0.000	0.000	0.000
126	C	134	VAL	0	-0.031	-0.012	39.025	0.000	0.000	0.000	0.000	0.000
127	C	135	GLU	-1	-0.830	-0.913	41.896	0.044	0.044	0.000	0.000	0.000
128	C	136	LEU	0	-0.022	0.006	34.788	0.001	0.001	0.000	0.000	0.000
129	C	137	PHE	0	0.004	-0.020	35.028	0.000	0.000	0.000	0.000	0.000
130	C	138	SER	0	-0.002	-0.014	39.258	-0.004	-0.004	0.000	0.000	0.000
131	C	139	PHE	0	0.012	0.018	38.384	-0.002	-0.002	0.000	0.000	0.000
132	C	140	LEU	0	0.014	-0.003	34.873	-0.001	-0.001	0.000	0.000	0.000
133	C	141	ALA	0	-0.023	-0.016	38.899	-0.002	-0.002	0.000	0.000	0.000
134	C	142	HIS	0	-0.020	0.006	41.525	-0.004	-0.004	0.000	0.000	0.000
135	C	143	HIS	0	-0.084	-0.042	39.951	-0.001	-0.001	0.000	0.000	0.000
136	C	144	HIS	0	-0.019	-0.008	40.321	0.001	0.001	0.000	0.000	0.000
137	C	145	ILE	0	0.011	0.015	34.463	0.000	0.000	0.000	0.000	0.000
138	C	146	GLY	0	0.027	0.014	34.006	-0.001	-0.001	0.000	0.000	0.000
139	C	147	GLN	0	0.001	0.000	34.840	-0.009	-0.009	0.000	0.000	0.000
140	C	148	GLU	-1	-0.745	-0.839	35.543	0.006	0.006	0.000	0.000	0.000
141	C	149	SER	0	-0.010	-0.002	30.903	-0.005	-0.005	0.000	0.000	0.000
142	C	150	SER	0	-0.043	-0.057	31.820	-0.001	-0.001	0.000	0.000	0.000
143	C	151	ILE	0	0.007	-0.007	27.198	0.000	0.000	0.000	0.000	0.000
144	C	152	PHE	0	0.047	0.047	31.611	0.003	0.003	0.000	0.000	0.000
145	C	153	TYR	0	-0.018	-0.041	34.482	0.001	0.001	0.000	0.000	0.000
146	C	154	GLU	-1	-0.771	-0.835	31.273	0.007	0.007	0.000	0.000	0.000
147	C	155	GLU	-1	-0.808	-0.902	30.080	0.052	0.052	0.000	0.000	0.000
148	C	156	TYR	0	0.004	0.011	34.450	0.000	0.000	0.000	0.000	0.000
149	C	157	ALA	0	-0.011	-0.016	38.062	-0.001	-0.001	0.000	0.000	0.000
150	C	158	ASN	0	-0.016	-0.005	33.194	-0.007	-0.007	0.000	0.000	0.000
151	C	159	TYR	0	0.043	0.041	37.313	0.000	0.000	0.000	0.000	0.000
152	C	160	PHE	0	0.002	-0.011	38.742	-0.001	-0.001	0.000	0.000	0.000
153	C	161	GLU	-1	-0.761	-0.848	39.414	0.005	0.005	0.000	0.000	0.000
154	C	162	SER	0	-0.079	-0.035	38.063	0.000	0.000	0.000	0.000	0.000
155	C	163	ARG	1	0.900	0.940	40.116	-0.041	-0.041	0.000	0.000	0.000
156	C	164	GLY	0	0.032	0.027	43.267	-0.001	-0.001	0.000	0.000	0.000
157	C	165	LEU	0	-0.065	-0.032	44.907	-0.002	-0.002	0.000	0.000	0.000
158	C	166	PHE	0	0.092	0.025	43.130	0.001	0.001	0.000	0.000	0.000
159	C	167	GLN	0	0.052	0.047	45.989	-0.002	-0.002	0.000	0.000	0.000
160	C	168	LYS	1	0.850	0.916	45.824	-0.020	-0.020	0.000	0.000	0.000
161	C	169	ALA	0	0.028	0.011	41.890	0.001	0.001	0.000	0.000	0.000
162	C	170	ASP	-1	-0.782	-0.886	42.907	0.001	0.001	0.000	0.000	0.000
163	C	171	GLU	-1	-0.853	-0.905	45.058	0.015	0.015	0.000	0.000	0.000
164	C	172	VAL	0	-0.053	-0.017	40.084	0.000	0.000	0.000	0.000	0.000
165	C	173	TYR	0	0.051	0.018	37.274	-0.001	-0.001	0.000	0.000	0.000
166	C	174	GLN	0	0.067	0.035	41.839	-0.003	-0.003	0.000	0.000	0.000
167	C	175	LYS	1	0.834	0.920	41.798	-0.026	-0.026	0.000	0.000	0.000
168	C	176	GLY	0	0.088	0.041	39.927	0.000	0.000	0.000	0.000	0.000
169	C	177	LYS	1	0.880	0.929	40.475	0.004	0.004	0.000	0.000	0.000
170	C	178	ARG	1	0.844	0.925	42.192	-0.010	-0.010	0.000	0.000	0.000
171	C	179	MET	0	-0.051	-0.017	40.133	0.000	0.000	0.000	0.000	0.000
172	C	180	LYS	1	0.886	0.964	39.019	0.015	0.015	0.000	0.000	0.000
173	C	181	ALA	0	0.012	0.015	35.805	-0.001	-0.001	0.000	0.000	0.000
174	C	182	LYS	1	0.815	0.909	32.550	-0.008	-0.008	0.000	0.000	0.000
175	C	183	PRO	0	0.039	-0.022	28.429	0.007	0.007	0.000	0.000	0.000
176	C	184	PHE	0	0.058	0.013	31.667	-0.001	-0.001	0.000	0.000	0.000
177	C	185	LEU	0	0.042	0.040	29.706	0.002	0.002	0.000	0.000	0.000
178	C	186	ARG	1	0.831	0.879	26.367	-0.008	-0.008	0.000	0.000	0.000
179	C	187	PHE	0	0.007	0.007	31.821	0.001	0.001	0.000	0.000	0.000
180	C	188	GLN	0	-0.006	0.002	34.905	0.000	0.000	0.000	0.000	0.000
181	C	189	GLN	0	0.002	-0.001	32.715	0.003	0.003	0.000	0.000	0.000
182	C	190	LYS	1	0.890	0.951	30.793	0.017	0.017	0.000	0.000	0.000
183	C	191	TYR	0	-0.026	-0.023	35.358	0.001	0.001	0.000	0.000	0.000
184	C	192	GLN	0	-0.012	-0.004	38.377	-0.001	-0.001	0.000	0.000	0.000
185	C	193	GLN	0	0.013	0.000	32.904	0.006	0.006	0.000	0.000	0.000
186	C	194	PHE	0	-0.025	-0.001	38.383	0.001	0.001	0.000	0.000	0.000
187	C	195	THR	0	0.009	-0.012	40.040	0.002	0.002	0.000	0.000	0.000
188	C	196	HIS	0	-0.093	-0.042	40.784	0.000	0.000	0.000	0.000	0.000
189	C	197	ARG	1	0.884	0.896	36.551	0.002	0.002	0.000	0.000	0.000
190	C	198	TRP	0	-0.068	-0.027	42.289	0.002	0.002	0.000	0.000	0.000
191	C	199	LEU	0	-0.042	-0.027	45.364	0.001	0.001	0.000	0.000	0.000
192	C	200	GLU	-1	-0.903	-0.943	42.143	-0.017	-0.017	0.000	0.000	0.000
193	C	201	PHE	0	-0.042	-0.031	40.749	0.001	0.001	0.000	0.000	0.000
194	C	202	ALA	0	-0.059	-0.013	46.540	0.002	0.002	0.000	0.000	0.000
195	C	203	PRO	0	0.081	0.049	49.347	0.001	0.001	0.000	0.000	0.000
196	C	204	GLN	0	0.001	0.001	51.410	-0.001	-0.001	0.000	0.000	0.000
197	C	205	SER	0	-0.071	-0.042	50.698	0.001	0.001	0.000	0.000	0.000
198	C	206	PHE	0	-0.014	-0.008	47.195	0.001	0.001	0.000	0.000	0.000
199	C	207	SER	0	-0.010	-0.026	51.541	-0.001	-0.001	0.000	0.000	0.000
200	C	208	SER	0	-0.036	-0.001	50.650	0.000	0.000	0.000	0.000	0.000
201	C	209	ASN	0	-0.019	-0.031	52.705	0.000	0.000	0.000	0.000	0.000
202	C	210	THR	0	0.059	0.020	52.007	-0.001	-0.001	0.000	0.000	0.000
203	C	211	ASN	0	-0.067	-0.024	53.893	0.000	0.000	0.000	0.000	0.000
204	C	212	SER	0	0.020	0.025	56.522	-0.001	-0.001	0.000	0.000	0.000
205	C	213	VAL	0	0.009	-0.004	57.616	0.000	0.000	0.000	0.000	0.000
206	C	214	ASN	0	-0.001	-0.002	60.355	0.002	0.002	0.000	0.000	0.000
207	C	215	PRO	0	-0.015	-0.014	62.965	0.000	0.000	0.000	0.000	0.000
208	C	216	LEU	0	-0.016	-0.011	65.625	0.001	0.001	0.000	0.000	0.000
209	C	217	GLN	0	0.028	0.039	64.724	0.001	0.001	0.000	0.000	0.000
210	C	218	THR	0	0.002	-0.011	69.396	-0.001	-0.001	0.000	0.000	0.000
211	C	219	THR	0	-0.038	-0.022	67.569	0.000	0.000	0.000	0.000	0.000
212	C	220	PHE	0	-0.018	-0.019	70.820	0.000	0.000	0.000	0.000	0.000
213	C	221	GLU	-1	-0.901	-0.938	74.176	-0.009	-0.009	0.000	0.000	0.000
214	C	222	SER	0	-0.019	-0.007	77.876	0.000	0.000	0.000	0.000	0.000
215	C	223	THR	0	-0.035	-0.009	80.686	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)