FMO DATABASE

FMODB ID: 1772Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2511795.024461
FMO2-HF: Nuclear repulsion	2422885.219217
FMO2-HF: Total energy	-88909.805244
FMO2-MP2: Total energy	-89171.796843

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.
-0.457	1.074	-0.017	-0.731	-0.783	0.001

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 : -0.015 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	11	VAL	0	-0.028	-0.014	3.877	0.072	1.603	-0.017	-0.731	-0.783	0.001
4	C	12	HIS	0	-0.010	-0.012	6.426	-0.085	-0.085	0.000	0.000	0.000	0.000
5	C	13	MET	0	0.033	0.016	9.135	0.023	0.023	0.000	0.000	0.000	0.000
6	C	14	ASP	-1	-0.822	-0.911	12.653	-0.164	-0.164	0.000	0.000	0.000	0.000
7	C	15	VAL	0	-0.020	-0.010	9.363	0.047	0.047	0.000	0.000	0.000	0.000
8	C	16	ILE	0	-0.011	-0.010	11.029	0.036	0.036	0.000	0.000	0.000	0.000
9	C	17	GLU	-1	-0.842	-0.920	13.903	-0.140	-0.140	0.000	0.000	0.000	0.000
10	C	18	GLN	0	-0.045	-0.019	14.388	0.018	0.018	0.000	0.000	0.000	0.000
11	C	19	SER	0	0.002	-0.015	15.476	0.038	0.038	0.000	0.000	0.000	0.000
12	C	20	LYS	1	0.821	0.909	18.103	0.158	0.158	0.000	0.000	0.000	0.000
13	C	21	GLU	-1	-0.884	-0.949	19.513	-0.083	-0.083	0.000	0.000	0.000	0.000
14	C	22	ASN	0	-0.125	-0.059	20.117	0.025	0.025	0.000	0.000	0.000	0.000
15	C	23	ILE	0	-0.040	-0.014	16.952	0.014	0.014	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-0.738	-0.851	20.742	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	25	PRO	0	0.002	-0.009	22.058	-0.016	-0.016	0.000	0.000	0.000	0.000
18	C	26	ARG	1	0.759	0.874	18.780	-0.010	-0.010	0.000	0.000	0.000	0.000
19	C	27	LYS	1	0.887	0.909	21.988	0.045	0.045	0.000	0.000	0.000	0.000
20	C	28	ALA	0	-0.038	-0.013	19.475	-0.021	-0.021	0.000	0.000	0.000	0.000
21	C	29	GLY	0	-0.013	0.009	17.471	-0.021	-0.021	0.000	0.000	0.000	0.000
22	C	30	HIS	0	-0.011	-0.024	15.176	0.075	0.075	0.000	0.000	0.000	0.000
23	C	31	SER	0	-0.018	0.000	10.065	-0.117	-0.117	0.000	0.000	0.000	0.000
24	C	32	ALA	0	0.068	0.028	8.425	0.081	0.081	0.000	0.000	0.000	0.000
25	C	33	SER	0	0.026	0.006	6.352	-0.189	-0.189	0.000	0.000	0.000	0.000
26	C	34	ALA	0	0.000	0.017	7.871	0.077	0.077	0.000	0.000	0.000	0.000
27	C	35	LEU	0	0.050	0.033	11.563	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	36	ALA	0	0.017	0.023	8.196	0.000	0.000	0.000	0.000	0.000	0.000
29	C	37	LYS	1	0.794	0.892	10.081	-0.510	-0.510	0.000	0.000	0.000	0.000
30	C	38	SER	0	-0.022	-0.034	12.084	-0.009	-0.009	0.000	0.000	0.000	0.000
31	C	39	SER	0	-0.003	0.004	12.466	-0.026	-0.026	0.000	0.000	0.000	0.000
32	C	40	SER	0	-0.085	-0.040	11.792	0.021	0.021	0.000	0.000	0.000	0.000
33	C	41	ARG	1	0.749	0.880	14.116	-0.233	-0.233	0.000	0.000	0.000	0.000
34	C	42	ASN	0	0.015	0.007	17.373	-0.030	-0.030	0.000	0.000	0.000	0.000
35	C	43	HIS	0	0.005	-0.005	19.834	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	44	THR	0	-0.002	-0.003	21.814	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	45	GLU	-1	-0.875	-0.949	23.975	0.154	0.154	0.000	0.000	0.000	0.000
38	C	46	LYS	1	0.944	0.973	20.371	-0.294	-0.294	0.000	0.000	0.000	0.000
39	C	47	GLU	-1	-0.797	-0.875	17.616	0.287	0.287	0.000	0.000	0.000	0.000
40	C	48	VAL	0	0.036	0.017	21.127	0.019	0.019	0.000	0.000	0.000	0.000
41	C	49	ALA	0	-0.017	-0.012	23.945	0.005	0.005	0.000	0.000	0.000	0.000
42	C	50	GLY	0	-0.009	-0.007	20.471	0.008	0.008	0.000	0.000	0.000	0.000
43	C	51	LEU	0	0.009	0.006	18.267	0.023	0.023	0.000	0.000	0.000	0.000
44	C	52	GLN	0	0.042	0.019	21.121	0.000	0.000	0.000	0.000	0.000	0.000
45	C	53	LYS	1	0.930	0.955	22.611	-0.252	-0.252	0.000	0.000	0.000	0.000
46	C	54	GLU	-1	-0.833	-0.894	16.799	0.533	0.533	0.000	0.000	0.000	0.000
47	C	55	ARG	1	0.847	0.925	20.666	-0.184	-0.184	0.000	0.000	0.000	0.000
48	C	56	MET	0	-0.008	-0.007	23.433	-0.011	-0.011	0.000	0.000	0.000	0.000
49	C	57	GLY	0	-0.026	-0.005	22.218	-0.013	-0.013	0.000	0.000	0.000	0.000
50	C	58	HIS	0	0.009	0.016	18.396	0.002	0.002	0.000	0.000	0.000	0.000
51	C	59	GLU	-1	-0.735	-0.808	23.513	0.149	0.149	0.000	0.000	0.000	0.000
52	C	60	ARG	1	0.961	0.982	25.149	-0.270	-0.270	0.000	0.000	0.000	0.000
53	C	61	LYS	1	0.839	0.921	19.766	-0.382	-0.382	0.000	0.000	0.000	0.000
54	C	62	ILE	0	0.025	0.010	25.933	-0.013	-0.013	0.000	0.000	0.000	0.000
55	C	63	GLU	-1	-0.931	-0.967	28.503	0.166	0.166	0.000	0.000	0.000	0.000
56	C	64	THR	0	-0.019	-0.014	28.310	-0.004	-0.004	0.000	0.000	0.000	0.000
57	C	65	SER	0	-0.041	-0.017	28.049	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	66	GLU	-1	-0.933	-0.974	29.222	0.097	0.097	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.092	-0.048	30.228	-0.010	-0.010	0.000	0.000	0.000	0.000
60	C	68	LEU	0	-0.057	-0.021	25.494	0.007	0.007	0.000	0.000	0.000	0.000
61	C	69	ASP	-1	-0.890	-0.944	27.996	0.100	0.100	0.000	0.000	0.000	0.000
62	C	70	ASP	-1	-0.777	-0.852	24.493	0.087	0.087	0.000	0.000	0.000	0.000
63	C	71	PRO	0	0.029	0.023	25.920	0.017	0.017	0.000	0.000	0.000	0.000
64	C	72	LEU	0	-0.039	-0.027	25.442	0.010	0.010	0.000	0.000	0.000	0.000
65	C	73	GLN	0	-0.033	-0.029	19.001	-0.035	-0.035	0.000	0.000	0.000	0.000
66	C	74	VAL	0	0.032	0.019	21.778	0.027	0.027	0.000	0.000	0.000	0.000
67	C	75	TRP	0	-0.011	-0.022	22.968	0.021	0.021	0.000	0.000	0.000	0.000
68	C	76	ILE	0	-0.023	-0.010	19.321	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	77	ASP	-1	-0.881	-0.924	18.193	0.342	0.342	0.000	0.000	0.000	0.000
70	C	78	TYR	0	-0.064	-0.045	18.556	0.040	0.040	0.000	0.000	0.000	0.000
71	C	79	ILE	0	0.030	0.008	21.212	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	80	LYS	1	0.854	0.904	12.273	-0.390	-0.390	0.000	0.000	0.000	0.000
73	C	81	TRP	0	-0.021	-0.030	16.577	-0.017	-0.017	0.000	0.000	0.000	0.000
74	C	82	THR	0	-0.005	-0.012	17.704	0.005	0.005	0.000	0.000	0.000	0.000
75	C	83	LEU	0	-0.018	-0.012	18.768	-0.015	-0.015	0.000	0.000	0.000	0.000
76	C	84	ASP	-1	-0.821	-0.895	14.024	0.348	0.348	0.000	0.000	0.000	0.000
77	C	85	ASN	0	-0.018	-0.014	15.684	0.011	0.011	0.000	0.000	0.000	0.000
78	C	86	PHE	0	0.044	0.029	17.249	-0.007	-0.007	0.000	0.000	0.000	0.000
79	C	87	PRO	0	0.027	0.037	17.346	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	88	GLN	0	0.094	0.036	19.347	-0.016	-0.016	0.000	0.000	0.000	0.000
81	C	89	GLY	0	0.013	0.022	22.652	-0.009	-0.009	0.000	0.000	0.000	0.000
82	C	90	GLU	-1	-0.869	-0.912	24.459	0.092	0.092	0.000	0.000	0.000	0.000
83	C	91	THR	0	0.018	0.001	26.009	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	92	LYS	1	0.946	0.967	28.414	-0.066	-0.066	0.000	0.000	0.000	0.000
85	C	93	THR	0	0.012	0.003	25.985	0.002	0.002	0.000	0.000	0.000	0.000
86	C	94	SER	0	-0.019	-0.007	23.866	0.019	0.019	0.000	0.000	0.000	0.000
87	C	95	GLY	0	0.043	0.020	25.174	0.014	0.014	0.000	0.000	0.000	0.000
88	C	96	LEU	0	0.035	0.019	23.496	0.005	0.005	0.000	0.000	0.000	0.000
89	C	97	VAL	0	0.035	0.007	26.545	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	98	THR	0	0.009	0.008	30.043	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	99	LEU	0	-0.046	-0.014	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	100	LEU	0	-0.003	-0.006	25.673	0.000	0.000	0.000	0.000	0.000	0.000
93	C	101	GLU	-1	-0.766	-0.826	28.839	0.045	0.045	0.000	0.000	0.000	0.000
94	C	102	ARG	1	0.765	0.855	29.403	-0.134	-0.134	0.000	0.000	0.000	0.000
95	C	103	CYS	0	-0.001	0.023	27.975	-0.004	-0.004	0.000	0.000	0.000	0.000
96	C	104	THR	0	-0.001	-0.023	30.032	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	105	ARG	1	0.831	0.898	32.403	-0.064	-0.064	0.000	0.000	0.000	0.000
98	C	106	GLU	-1	-0.881	-0.930	31.407	0.098	0.098	0.000	0.000	0.000	0.000
99	C	107	PHE	0	0.022	-0.004	28.890	-0.004	-0.004	0.000	0.000	0.000	0.000
100	C	108	VAL	0	0.012	0.030	34.384	-0.006	-0.006	0.000	0.000	0.000	0.000
101	C	109	ARG	1	0.946	0.952	37.222	-0.051	-0.051	0.000	0.000	0.000	0.000
102	C	110	ASN	0	0.011	0.022	33.314	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	111	PRO	0	0.015	-0.012	36.014	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	112	LEU	0	-0.015	0.008	30.431	-0.007	-0.007	0.000	0.000	0.000	0.000
105	C	113	TYR	0	-0.020	-0.045	27.891	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	114	LYS	1	0.827	0.935	31.982	-0.022	-0.022	0.000	0.000	0.000	0.000
107	C	115	ASP	-1	-0.800	-0.913	32.776	-0.020	-0.020	0.000	0.000	0.000	0.000
108	C	116	ASP	-1	-0.788	-0.865	26.518	0.017	0.017	0.000	0.000	0.000	0.000
109	C	117	VAL	0	-0.017	-0.027	24.706	0.001	0.001	0.000	0.000	0.000	0.000
110	C	118	ARG	1	0.717	0.814	22.383	-0.080	-0.080	0.000	0.000	0.000	0.000
111	C	119	TYR	0	0.026	0.006	25.071	0.003	0.003	0.000	0.000	0.000	0.000
112	C	120	LEU	0	0.001	0.004	28.347	0.000	0.000	0.000	0.000	0.000	0.000
113	C	121	ARG	1	0.912	0.954	21.329	0.057	0.057	0.000	0.000	0.000	0.000
114	C	122	ILE	0	0.062	0.031	24.263	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	123	TRP	0	0.055	0.011	27.154	0.001	0.001	0.000	0.000	0.000	0.000
116	C	124	MET	0	-0.092	-0.040	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	125	GLN	0	-0.036	-0.012	23.184	-0.013	-0.013	0.000	0.000	0.000	0.000
118	C	126	TYR	0	-0.001	-0.025	27.813	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	127	VAL	0	0.015	0.000	30.909	0.000	0.000	0.000	0.000	0.000	0.000
120	C	128	ASN	0	-0.123	-0.066	28.904	-0.013	-0.013	0.000	0.000	0.000	0.000
121	C	129	TYR	0	-0.077	-0.041	26.718	0.000	0.000	0.000	0.000	0.000	0.000
122	C	130	ILE	0	-0.008	0.002	33.446	0.006	0.006	0.000	0.000	0.000	0.000
123	C	131	ASP	-1	-0.890	-0.936	37.026	0.001	0.001	0.000	0.000	0.000	0.000
124	C	132	GLU	-1	-0.967	-0.985	40.209	-0.006	-0.006	0.000	0.000	0.000	0.000
125	C	133	PRO	0	-0.019	-0.017	37.315	0.001	0.001	0.000	0.000	0.000	0.000
126	C	134	VAL	0	-0.012	-0.004	39.095	0.000	0.000	0.000	0.000	0.000	0.000
127	C	135	GLU	-1	-0.833	-0.905	41.998	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	136	LEU	0	-0.021	0.006	34.893	0.002	0.002	0.000	0.000	0.000	0.000
129	C	137	PHE	0	0.013	-0.019	34.798	0.001	0.001	0.000	0.000	0.000	0.000
130	C	138	SER	0	0.006	-0.012	39.087	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	139	PHE	0	0.006	0.008	38.460	0.001	0.001	0.000	0.000	0.000	0.000
132	C	140	LEU	0	0.002	-0.006	34.757	0.002	0.002	0.000	0.000	0.000	0.000
133	C	141	ALA	0	-0.028	-0.010	38.679	0.000	0.000	0.000	0.000	0.000	0.000
134	C	142	HIS	0	-0.014	0.002	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	143	HIS	0	-0.066	-0.038	39.840	0.004	0.004	0.000	0.000	0.000	0.000
136	C	144	HIS	0	-0.046	-0.020	40.090	0.001	0.001	0.000	0.000	0.000	0.000
137	C	145	ILE	0	-0.006	0.011	34.140	0.001	0.001	0.000	0.000	0.000	0.000
138	C	146	GLY	0	0.010	-0.001	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	147	GLN	0	-0.001	0.006	34.332	-0.010	-0.010	0.000	0.000	0.000	0.000
140	C	148	GLU	-1	-0.734	-0.820	35.230	-0.043	-0.043	0.000	0.000	0.000	0.000
141	C	149	SER	0	-0.001	0.001	30.489	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	150	SER	0	-0.050	-0.070	31.190	0.002	0.002	0.000	0.000	0.000	0.000
143	C	151	ILE	0	0.011	-0.007	26.776	0.000	0.000	0.000	0.000	0.000	0.000
144	C	152	PHE	0	0.042	0.046	31.202	0.001	0.001	0.000	0.000	0.000	0.000
145	C	153	TYR	0	-0.011	-0.036	34.143	0.003	0.003	0.000	0.000	0.000	0.000
146	C	154	GLU	-1	-0.779	-0.841	30.848	-0.102	-0.102	0.000	0.000	0.000	0.000
147	C	155	GLU	-1	-0.783	-0.872	29.640	-0.070	-0.070	0.000	0.000	0.000	0.000
148	C	156	TYR	0	0.003	0.011	33.952	0.003	0.003	0.000	0.000	0.000	0.000
149	C	157	ALA	0	-0.017	-0.015	37.515	0.002	0.002	0.000	0.000	0.000	0.000
150	C	158	ASN	0	-0.036	-0.031	32.498	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	159	TYR	0	0.043	0.040	36.629	0.001	0.001	0.000	0.000	0.000	0.000
152	C	160	PHE	0	0.017	0.004	38.460	0.002	0.002	0.000	0.000	0.000	0.000
153	C	161	GLU	-1	-0.786	-0.855	39.199	-0.071	-0.071	0.000	0.000	0.000	0.000
154	C	162	SER	0	-0.069	-0.039	37.983	0.001	0.001	0.000	0.000	0.000	0.000
155	C	163	ARG	1	0.909	0.948	40.027	0.027	0.027	0.000	0.000	0.000	0.000
156	C	164	GLY	0	0.040	0.024	43.256	0.002	0.002	0.000	0.000	0.000	0.000
157	C	165	LEU	0	-0.044	-0.019	44.658	0.001	0.001	0.000	0.000	0.000	0.000
158	C	166	PHE	0	0.075	0.022	42.542	0.001	0.001	0.000	0.000	0.000	0.000
159	C	167	GLN	0	0.047	0.036	45.250	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	168	LYS	1	0.845	0.913	45.403	0.027	0.027	0.000	0.000	0.000	0.000
161	C	169	ALA	0	0.037	0.021	41.210	0.000	0.000	0.000	0.000	0.000	0.000
162	C	170	ASP	-1	-0.760	-0.866	42.195	-0.050	-0.050	0.000	0.000	0.000	0.000
163	C	171	GLU	-1	-0.862	-0.915	44.308	-0.029	-0.029	0.000	0.000	0.000	0.000
164	C	172	VAL	0	-0.029	0.006	39.429	0.001	0.001	0.000	0.000	0.000	0.000
165	C	173	TYR	0	0.051	0.014	36.521	-0.003	-0.003	0.000	0.000	0.000	0.000
166	C	174	GLN	0	0.029	0.004	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	175	LYS	1	0.830	0.931	41.372	0.026	0.026	0.000	0.000	0.000	0.000
168	C	176	GLY	0	0.056	0.019	39.270	0.001	0.001	0.000	0.000	0.000	0.000
169	C	177	LYS	1	0.859	0.920	39.869	0.049	0.049	0.000	0.000	0.000	0.000
170	C	178	ARG	1	0.849	0.912	41.782	0.032	0.032	0.000	0.000	0.000	0.000
171	C	179	MET	0	-0.047	-0.012	39.932	0.002	0.002	0.000	0.000	0.000	0.000
172	C	180	LYS	1	0.899	0.964	38.635	0.061	0.061	0.000	0.000	0.000	0.000
173	C	181	ALA	0	0.019	0.019	35.606	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	182	LYS	1	0.778	0.867	32.222	0.037	0.037	0.000	0.000	0.000	0.000
175	C	183	PRO	0	0.013	-0.004	27.956	0.004	0.004	0.000	0.000	0.000	0.000
176	C	184	PHE	0	0.071	0.012	31.189	-0.005	-0.005	0.000	0.000	0.000	0.000
177	C	185	LEU	0	0.046	0.029	29.518	0.002	0.002	0.000	0.000	0.000	0.000
178	C	186	ARG	1	0.812	0.877	25.879	0.117	0.117	0.000	0.000	0.000	0.000
179	C	187	PHE	0	0.019	0.020	31.458	0.001	0.001	0.000	0.000	0.000	0.000
180	C	188	GLN	0	-0.009	-0.002	34.592	0.000	0.000	0.000	0.000	0.000	0.000
181	C	189	GLN	0	0.023	0.018	32.291	0.001	0.001	0.000	0.000	0.000	0.000
182	C	190	LYS	1	0.877	0.941	30.350	0.125	0.125	0.000	0.000	0.000	0.000
183	C	191	TYR	0	-0.002	-0.006	35.008	0.003	0.003	0.000	0.000	0.000	0.000
184	C	192	GLN	0	-0.015	-0.003	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	193	GLN	0	0.004	-0.003	32.117	0.003	0.003	0.000	0.000	0.000	0.000
186	C	194	PHE	0	-0.025	-0.004	37.578	0.001	0.001	0.000	0.000	0.000	0.000
187	C	195	THR	0	-0.010	-0.026	39.569	0.004	0.004	0.000	0.000	0.000	0.000
188	C	196	HIS	0	-0.096	-0.046	40.144	0.004	0.004	0.000	0.000	0.000	0.000
189	C	197	ARG	1	0.874	0.893	35.895	0.088	0.088	0.000	0.000	0.000	0.000
190	C	198	TRP	0	-0.069	-0.036	41.785	0.003	0.003	0.000	0.000	0.000	0.000
191	C	199	LEU	0	-0.033	-0.021	44.888	0.004	0.004	0.000	0.000	0.000	0.000
192	C	200	GLU	-1	-0.881	-0.932	41.166	-0.088	-0.088	0.000	0.000	0.000	0.000
193	C	201	PHE	0	-0.039	-0.029	40.354	0.002	0.002	0.000	0.000	0.000	0.000
194	C	202	ALA	0	-0.042	-0.007	46.064	0.004	0.004	0.000	0.000	0.000	0.000
195	C	203	PRO	0	0.078	0.059	48.694	0.002	0.002	0.000	0.000	0.000	0.000
196	C	204	GLN	0	-0.005	-0.004	50.618	0.000	0.000	0.000	0.000	0.000	0.000
197	C	205	SER	0	-0.071	-0.050	50.009	0.003	0.003	0.000	0.000	0.000	0.000
198	C	206	PHE	0	-0.023	-0.014	46.522	0.000	0.000	0.000	0.000	0.000	0.000
199	C	207	SER	0	-0.012	-0.019	50.997	0.000	0.000	0.000	0.000	0.000	0.000
200	C	208	SER	0	-0.031	-0.002	49.861	0.001	0.001	0.000	0.000	0.000	0.000
201	C	209	ASN	0	-0.018	-0.031	51.900	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	210	THR	0	0.063	0.031	51.738	-0.002	-0.002	0.000	0.000	0.000	0.000
203	C	211	ASN	0	-0.061	-0.029	53.215	0.000	0.000	0.000	0.000	0.000	0.000
204	C	212	SER	0	0.008	0.023	55.951	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	213	VAL	0	0.011	-0.006	56.891	0.002	0.002	0.000	0.000	0.000	0.000
206	C	214	ASN	0	0.005	0.005	59.617	0.002	0.002	0.000	0.000	0.000	0.000
207	C	215	PRO	0	-0.016	-0.023	62.208	0.000	0.000	0.000	0.000	0.000	0.000
208	C	216	LEU	0	-0.019	-0.014	64.959	0.001	0.001	0.000	0.000	0.000	0.000
209	C	217	GLN	0	0.017	0.034	63.769	0.002	0.002	0.000	0.000	0.000	0.000
210	C	218	THR	0	0.011	-0.007	68.724	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	219	THR	0	-0.041	-0.014	66.996	0.001	0.001	0.000	0.000	0.000	0.000
212	C	220	PHE	0	-0.017	-0.015	70.009	0.000	0.000	0.000	0.000	0.000	0.000
213	C	221	GLU	-1	-0.887	-0.939	73.464	-0.027	-0.027	0.000	0.000	0.000	0.000
214	C	222	SER	0	-0.054	-0.026	77.237	0.000	0.000	0.000	0.000	0.000	0.000
215	C	223	THR	0	-0.019	0.004	80.226	0.001	0.001	0.000	0.000	0.000	0.000

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