FMO DATABASE

FMODB ID: 5J78Z

Calculation Name: 2WUI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RG61

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2139609.951423
FMO2-HF: Nuclear repulsion	2059477.532881
FMO2-HF: Total energy	-80132.418542
FMO2-MP2: Total energy	-80362.643439

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(A:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
-6.368	-2.65	0.022	-1.691	-2.048	0.005

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / 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	A	11	LYS	1	0.901	0.949	3.415	-5.703	-3.126	0.013	-1.258	-1.332	0.004
4	A	12	THR	0	0.004	-0.029	3.605	-1.136	-0.180	0.010	-0.417	-0.549	0.001
5	A	13	ARG	1	0.876	0.951	5.727	-0.574	-0.574	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.822	-0.900	8.128	0.863	0.863	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.034	0.030	8.998	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.011	-0.009	8.949	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.034	-0.005	12.092	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.924	-0.958	13.887	0.401	0.401	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.045	0.030	14.632	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.003	0.000	15.937	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.770	-0.881	17.878	0.303	0.303	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.901	0.965	19.056	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.016	0.008	19.340	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.025	-0.014	19.252	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.027	-0.003	23.586	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.861	-0.910	24.922	0.059	0.059	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.762	0.846	25.929	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.052	0.048	26.111	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.005	-0.005	23.476	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	GLY	0	-0.023	-0.010	25.218	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.071	-0.036	27.511	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.061	-0.036	22.376	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.002	-0.020	22.051	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.058	-0.027	14.661	0.020	0.020	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.066	-0.031	16.817	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.699	-0.834	17.911	0.009	0.009	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.029	0.016	15.957	0.017	0.017	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.052	-0.029	13.871	0.019	0.019	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.926	-0.961	14.453	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	40	ALA	0	-0.014	-0.002	16.830	0.016	0.016	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.034	-0.020	11.776	0.040	0.040	0.000	0.000	0.000	0.000
34	A	42	GLY	0	-0.031	0.007	12.016	0.031	0.031	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.066	-0.033	8.171	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.029	0.006	10.700	0.013	0.013	0.000	0.000	0.000	0.000
37	A	45	ARG	1	1.044	0.995	11.616	0.145	0.145	0.000	0.000	0.000	0.000
38	A	46	GLY	0	-0.007	0.005	12.290	0.020	0.020	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.010	0.008	7.283	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.026	0.015	8.627	0.032	0.032	0.000	0.000	0.000	0.000
41	A	49	TYR	0	0.008	-0.006	11.097	0.054	0.054	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.031	-0.001	9.069	0.017	0.017	0.000	0.000	0.000	0.000
43	A	51	HIS	0	-0.049	-0.027	4.238	0.088	0.273	-0.001	-0.016	-0.167	0.000
44	A	52	TYR	0	-0.018	-0.020	9.216	0.171	0.171	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.878	0.935	13.041	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.013	-0.009	16.234	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.898	0.926	17.550	0.006	0.006	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.039	0.018	19.338	0.024	0.024	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.843	-0.910	15.980	0.042	0.042	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.017	0.007	13.876	0.036	0.036	0.000	0.000	0.000	0.000
51	A	59	CYS	0	0.042	0.033	16.048	0.039	0.039	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.024	0.000	19.413	0.018	0.018	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.014	0.008	14.537	0.021	0.021	0.000	0.000	0.000	0.000
54	A	62	MET	0	-0.040	0.003	16.664	0.047	0.047	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.032	-0.020	17.627	0.010	0.010	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.803	-0.866	17.947	0.217	0.217	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.783	0.863	13.359	-0.512	-0.512	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.033	0.014	17.320	0.008	0.008	0.000	0.000	0.000	0.000
59	A	67	PHE	0	-0.011	-0.025	20.653	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.024	-0.004	19.511	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.034	-0.004	18.846	0.032	0.032	0.000	0.000	0.000	0.000
62	A	70	ILE	0	-0.005	0.021	21.793	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.851	-0.882	25.215	0.181	0.181	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.002	-0.013	26.455	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.011	-0.009	28.718	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.837	-0.918	32.405	0.125	0.125	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.784	-0.877	33.674	0.096	0.096	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.075	-0.030	35.705	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.067	0.053	36.719	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.881	0.937	38.381	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.013	-0.006	40.104	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.013	0.013	42.999	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.041	0.011	42.088	0.005	0.005	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.007	-0.010	41.960	0.004	0.004	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.842	-0.914	41.680	0.089	0.089	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.061	-0.020	36.821	0.006	0.006	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.018	-0.015	37.651	0.006	0.006	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.001	0.009	38.774	0.003	0.003	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.808	0.868	31.439	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.020	0.013	34.029	0.007	0.007	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.008	0.014	34.284	0.006	0.006	0.000	0.000	0.000	0.000
82	A	90	MET	0	-0.016	-0.010	36.208	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.025	0.021	32.578	0.004	0.004	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.021	0.001	29.303	0.009	0.009	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.028	0.015	31.872	0.002	0.002	0.000	0.000	0.000	0.000
86	A	94	ARG	0	-0.005	-0.001	31.293	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	GLN	0	0.013	-0.005	25.318	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	CYS	0	-0.081	-0.034	28.536	0.006	0.006	0.000	0.000	0.000	0.000
89	A	97	CYS	0	-0.068	-0.033	31.015	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.907	-0.937	26.924	0.211	0.211	0.000	0.000	0.000	0.000
91	A	99	PRO	0	-0.012	-0.022	26.618	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.014	0.010	23.806	0.017	0.017	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.043	-0.050	19.814	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.012	0.015	21.874	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.044	0.030	24.485	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	104	ARG	1	0.793	0.887	19.933	-0.285	-0.285	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.009	-0.001	21.151	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.008	0.000	24.169	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.801	-0.895	27.857	0.101	0.101	0.000	0.000	0.000	0.000
100	A	108	ILE	0	-0.051	-0.031	23.620	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.037	-0.034	25.455	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	110	TYR	0	-0.082	-0.069	28.323	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.051	-0.023	30.909	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.787	0.916	27.800	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	113	CYS	0	-0.004	0.002	28.489	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.798	-0.889	29.474	0.041	0.041	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.926	0.951	31.216	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.016	-0.018	30.615	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.851	-0.939	31.778	0.015	0.015	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.856	-0.927	26.106	0.010	0.010	0.000	0.000	0.000	0.000
111	A	119	ASN	0	-0.012	-0.008	26.787	0.002	0.002	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.744	-0.845	28.466	0.051	0.051	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.041	-0.023	24.875	0.008	0.008	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.019	0.002	22.973	0.012	0.012	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.001	0.020	26.713	0.008	0.008	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.841	0.889	28.607	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.796	0.872	20.876	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.834	0.888	27.226	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.797	-0.888	29.675	0.063	0.063	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.080	-0.033	26.867	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.051	0.035	27.438	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.722	-0.805	30.323	0.081	0.081	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.873	0.914	33.979	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.066	-0.018	27.625	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.051	0.038	33.163	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.055	0.019	34.698	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.836	0.889	32.878	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.008	0.013	34.811	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	137	GLY	0	0.044	0.016	36.927	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.085	-0.047	40.043	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.861	0.923	34.308	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	140	GLN	0	-0.006	0.002	38.065	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.041	0.009	41.680	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.762	0.890	44.418	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.840	0.893	39.249	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.041	0.028	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.031	-0.013	47.314	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.902	-0.953	46.024	0.063	0.063	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.797	0.895	43.472	-0.073	-0.073	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.008	0.011	49.833	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.856	-0.926	46.501	0.073	0.073	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.022	-0.008	48.372	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.017	0.021	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.055	0.015	54.629	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.859	0.913	55.503	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.037	0.027	50.399	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	ASP	-1	-0.868	-0.938	52.205	0.045	0.045	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.003	-0.015	47.177	0.002	0.002	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.755	-0.866	46.450	0.059	0.059	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.012	0.013	47.812	0.002	0.002	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.014	0.005	48.881	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	SER	0	-0.039	-0.029	43.673	0.003	0.003	0.000	0.000	0.000	0.000
153	A	161	ILE	0	0.030	0.016	44.716	0.003	0.003	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.027	0.002	46.372	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.007	-0.004	43.148	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.050	-0.029	38.866	0.007	0.007	0.000	0.000	0.000	0.000
157	A	165	SER	0	-0.008	-0.011	42.473	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.074	-0.018	44.389	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	TRP	0	-0.031	-0.031	34.464	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.826	-0.927	39.165	0.084	0.084	0.000	0.000	0.000	0.000
161	A	169	GLY	0	-0.010	0.003	40.862	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.049	-0.034	40.829	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	CYS	0	-0.011	0.014	36.241	0.004	0.004	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.077	0.042	38.941	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.137	-0.083	40.886	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.007	0.021	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.009	0.007	35.639	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	TRP	0	0.033	0.006	36.046	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.129	-0.079	39.834	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.756	-0.870	42.126	0.077	0.077	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.880	0.939	44.122	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.014	0.002	42.500	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.877	0.934	41.231	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.829	-0.912	41.866	0.075	0.075	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.835	-0.935	43.277	0.086	0.086	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.068	0.043	39.136	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	TRP	0	0.030	0.011	35.259	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	186	ASN	0	0.019	-0.012	40.516	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.759	0.888	43.734	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	188	ALA	0	0.077	0.041	41.138	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.860	-0.919	41.307	0.090	0.090	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.888	0.938	43.223	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	191	MET	0	-0.038	-0.009	45.429	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.053	0.020	39.333	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.826	0.896	43.440	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	194	ALA	0	0.004	0.006	47.125	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.009	-0.002	47.583	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.003	-0.014	43.872	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.800	-0.873	48.337	0.058	0.058	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.056	-0.009	51.636	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.014	-0.012	47.116	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.795	0.868	51.687	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	201	SER	0	-0.044	-0.038	53.610	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	202	SER	0	0.011	0.018	55.689	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.012	-0.017	57.473	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.033	-0.022	57.929	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.027	0.030	52.132	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.034	0.005	55.153	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.000	0.016	54.694	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.016	-0.005	58.240	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)