FMO DATABASE

FMODB ID: 4J28N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2134948.073754
FMO2-HF: Nuclear repulsion	2054817.224524
FMO2-HF: Total energy	-80130.84923
FMO2-MP2: Total energy	-80361.317857

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.
-9.893	-4.684	0.121	-2.267	-3.064	0.008

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 : 0.057 / q_NPA : 0.019

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	0.985	0.991	3.023	-7.606	-4.138	0.081	-1.643	-1.907	0.007
4	A	12	THR	0	-0.050	-0.048	3.277	-1.813	-0.644	0.038	-0.493	-0.713	0.001
5	A	13	ARG	1	0.896	0.969	5.366	-1.115	-0.989	-0.001	-0.016	-0.110	0.000
6	A	14	ASP	-1	-0.872	-0.932	7.423	0.758	0.758	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.020	0.011	8.522	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.051	0.008	8.168	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.031	0.009	11.794	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.870	-0.935	13.154	0.481	0.481	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.002	0.020	13.926	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.009	-0.012	15.383	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.789	-0.900	17.325	0.330	0.330	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.933	0.964	19.149	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.017	0.037	18.418	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.013	-0.019	18.711	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.041	-0.024	22.987	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.921	-0.952	24.232	0.069	0.069	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.769	0.864	25.223	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.063	0.038	25.607	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.020	0.009	23.337	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	GLY	0	-0.012	-0.005	24.766	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.073	-0.043	27.143	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.052	-0.007	21.729	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.010	-0.020	21.722	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.015	-0.006	14.083	0.022	0.022	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.080	-0.056	16.420	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.710	-0.863	17.250	0.041	0.041	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.020	0.031	15.116	0.019	0.019	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.037	-0.034	13.280	0.022	0.022	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.930	-0.954	14.143	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.004	0.009	16.093	0.015	0.015	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.057	-0.037	11.440	0.037	0.037	0.000	0.000	0.000	0.000
34	A	42	GLY	0	-0.012	0.016	11.827	0.061	0.061	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.092	-0.037	7.552	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.064	0.027	10.230	0.009	0.009	0.000	0.000	0.000	0.000
37	A	45	ARG	1	1.027	0.979	11.275	0.158	0.158	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.001	0.009	11.796	0.024	0.024	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.011	0.010	6.999	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.040	0.019	8.177	0.018	0.018	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.027	-0.025	10.280	0.064	0.064	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.016	0.014	8.207	0.011	0.011	0.000	0.000	0.000	0.000
43	A	51	HIS	0	-0.063	-0.032	3.755	-0.166	0.280	0.003	-0.115	-0.334	0.000
44	A	52	TYR	0	-0.001	-0.012	8.702	0.183	0.183	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.889	0.953	12.440	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	54	ASN	0	0.018	0.003	15.680	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.943	0.958	16.948	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.028	0.013	18.572	0.028	0.028	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.876	-0.936	15.695	0.090	0.090	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.001	-0.006	13.243	0.039	0.039	0.000	0.000	0.000	0.000
51	A	59	CYS	0	0.009	0.016	15.729	0.045	0.045	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.003	0.006	19.037	0.021	0.021	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.002	0.003	14.249	0.024	0.024	0.000	0.000	0.000	0.000
54	A	62	MET	0	-0.037	-0.005	16.286	0.052	0.052	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.049	-0.030	17.141	0.008	0.008	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.827	-0.874	17.505	0.252	0.252	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.787	0.885	13.151	-0.607	-0.607	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.015	-0.001	17.025	0.005	0.005	0.000	0.000	0.000	0.000
59	A	67	PHE	0	0.018	-0.012	20.298	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.030	0.000	19.629	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.020	-0.004	18.790	0.031	0.031	0.000	0.000	0.000	0.000
62	A	70	ILE	0	-0.025	0.016	21.742	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.884	-0.915	25.413	0.186	0.186	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.002	-0.009	26.403	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.004	0.000	28.677	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.846	-0.936	32.131	0.135	0.135	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.808	-0.883	33.669	0.102	0.102	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.068	-0.014	35.760	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.109	0.068	36.837	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.887	0.938	38.711	-0.087	-0.087	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.004	-0.003	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.011	0.013	43.138	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.033	0.004	42.121	0.005	0.005	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.000	-0.011	41.676	0.005	0.005	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.876	-0.938	41.672	0.094	0.094	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.079	-0.031	36.607	0.007	0.007	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.048	-0.028	37.664	0.006	0.006	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.005	0.004	38.465	0.004	0.004	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.870	0.930	31.732	-0.157	-0.157	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.049	0.030	33.752	0.006	0.006	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.008	0.009	34.140	0.006	0.006	0.000	0.000	0.000	0.000
82	A	90	MET	0	-0.030	-0.021	36.260	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	GLY	0	-0.010	-0.003	32.435	0.004	0.004	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.029	-0.003	28.992	0.007	0.007	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.029	0.018	31.587	0.003	0.003	0.000	0.000	0.000	0.000
86	A	94	ARG	0	0.000	0.002	31.160	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	GLN	0	0.014	-0.015	25.396	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	CYS	0	-0.106	-0.050	28.278	0.008	0.008	0.000	0.000	0.000	0.000
89	A	97	CYS	0	-0.053	-0.022	30.546	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.912	-0.926	27.279	0.216	0.216	0.000	0.000	0.000	0.000
91	A	99	PRO	0	-0.008	-0.023	26.938	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.017	0.001	23.389	0.015	0.015	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.041	-0.045	19.432	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.012	0.009	21.528	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.026	0.018	24.008	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	104	ARG	1	0.823	0.910	19.824	-0.307	-0.307	0.000	0.000	0.000	0.000
97	A	105	VAL	0	-0.001	0.004	20.948	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.030	0.015	23.875	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.803	-0.894	27.509	0.112	0.112	0.000	0.000	0.000	0.000
100	A	108	ILE	0	-0.064	-0.038	23.162	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.056	-0.043	25.038	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	110	TYR	0	-0.085	-0.067	27.780	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.044	-0.014	30.848	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.817	0.931	27.769	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	113	CYS	0	0.026	-0.002	27.858	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.861	-0.910	29.180	0.053	0.053	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.941	0.948	31.104	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.035	-0.027	30.077	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.843	-0.928	31.975	0.023	0.023	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.871	-0.940	25.200	0.022	0.022	0.000	0.000	0.000	0.000
111	A	119	ASN	0	-0.023	-0.008	26.329	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.728	-0.839	28.020	0.059	0.059	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.034	-0.023	24.618	0.008	0.008	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.009	-0.003	22.782	0.012	0.012	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.018	0.016	26.383	0.009	0.009	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.837	0.891	28.264	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.819	0.892	20.351	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.913	0.932	27.015	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.828	-0.888	29.333	0.072	0.072	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.078	-0.028	26.976	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.036	0.034	27.096	0.000	0.000	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.718	-0.818	30.161	0.091	0.091	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.852	0.901	33.531	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.064	-0.031	27.244	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.051	0.031	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.058	0.022	34.333	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.826	0.892	32.696	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.020	0.015	34.587	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	137	GLY	0	0.047	0.018	36.715	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.026	-0.028	39.615	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.778	0.876	34.289	-0.111	-0.111	0.000	0.000	0.000	0.000
132	A	140	GLN	0	-0.004	-0.013	38.030	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.020	0.027	41.648	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.821	0.922	44.315	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.834	0.889	39.034	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.051	0.033	45.470	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.020	-0.011	47.358	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.924	-0.958	46.446	0.064	0.064	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.798	0.912	43.185	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.016	-0.017	49.435	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.864	-0.926	46.614	0.076	0.076	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.006	-0.010	48.404	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.029	0.024	52.242	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.071	0.036	54.383	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.867	0.918	55.386	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.036	0.026	50.307	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	ASP	-1	-0.934	-0.991	52.709	0.048	0.048	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.019	-0.017	47.137	0.002	0.002	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.765	-0.885	46.224	0.063	0.063	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.025	0.019	47.911	0.003	0.003	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.049	0.027	48.611	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	SER	0	-0.040	-0.020	43.575	0.003	0.003	0.000	0.000	0.000	0.000
153	A	161	ILE	0	0.022	0.014	44.970	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.031	0.009	46.281	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.023	-0.007	42.834	0.002	0.002	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.083	-0.042	38.916	0.007	0.007	0.000	0.000	0.000	0.000
157	A	165	SER	0	-0.017	-0.018	42.080	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.066	-0.015	43.978	0.001	0.001	0.000	0.000	0.000	0.000
159	A	167	TRP	0	-0.004	-0.023	34.126	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.835	-0.911	39.087	0.090	0.090	0.000	0.000	0.000	0.000
161	A	169	GLY	0	-0.013	-0.007	40.629	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.034	-0.020	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	CYS	0	-0.025	0.004	36.010	0.004	0.004	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.067	0.026	38.538	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.147	-0.084	40.443	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.018	0.003	37.437	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	ALA	0	-0.004	0.023	35.613	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	TRP	0	0.067	0.017	35.653	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.137	-0.080	39.699	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.779	-0.887	41.662	0.085	0.085	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.910	0.948	43.810	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.022	-0.006	42.414	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.894	0.953	41.494	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.863	-0.917	42.067	0.078	0.078	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.831	-0.920	42.940	0.096	0.096	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.055	0.048	39.003	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	TRP	0	0.024	0.001	35.248	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.008	-0.018	40.181	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.772	0.866	43.233	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	188	ALA	0	0.059	0.030	40.955	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.841	-0.902	41.462	0.093	0.093	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.957	0.973	43.132	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	191	MET	0	-0.051	-0.016	45.359	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.063	0.015	39.421	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.856	0.923	43.574	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.005	-0.007	47.007	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	195	GLY	0	-0.014	-0.007	47.615	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.003	-0.020	43.896	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.813	-0.878	48.282	0.061	0.061	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.060	-0.010	51.682	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.028	0.000	47.144	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.801	0.877	51.772	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	201	SER	0	-0.047	-0.032	53.606	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	202	SER	0	0.012	0.007	55.726	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.027	-0.002	57.051	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.037	-0.024	57.664	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.039	0.035	51.658	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.033	0.013	54.710	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.049	0.050	55.067	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.088	-0.049	58.232	-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)