FMO DATABASE

FMODB ID: KGYM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2134868.573474
FMO2-HF: Nuclear repulsion	2054740.657521
FMO2-HF: Total energy	-80127.915953
FMO2-MP2: Total energy	-80358.757146

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.
-11.603	-5.714	0.252	-2.532	-3.608	0.01

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 : 0.062 / 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	0.966	0.984	2.724	-7.182	-3.674	0.202	-1.572	-2.138	0.007
4	A	12	THR	0	-0.090	-0.081	3.282	-1.520	-0.089	0.025	-0.637	-0.819	0.001
5	A	13	ARG	1	0.952	0.980	5.367	-2.525	-2.362	-0.001	-0.019	-0.143	0.000
6	A	14	ASP	-1	-0.860	-0.929	7.423	0.525	0.525	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.034	0.015	8.571	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.052	0.022	8.350	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.032	0.011	11.249	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.801	-0.889	13.065	0.339	0.339	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.058	-0.023	13.772	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.012	-0.023	15.408	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.766	-0.875	17.341	0.327	0.327	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.914	0.960	18.890	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.024	0.056	18.102	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.012	-0.017	18.606	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.047	-0.055	22.999	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.972	-0.994	24.201	0.050	0.050	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.839	0.910	25.239	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.060	0.039	25.615	0.011	0.011	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.044	0.009	23.813	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	30	GLY	0	-0.017	-0.003	24.933	0.001	0.001	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.081	-0.049	27.450	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.028	0.033	21.605	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	33	ALA	0	0.033	0.019	21.984	0.004	0.004	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.029	-0.038	14.264	0.009	0.009	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.079	-0.050	16.713	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.723	-0.880	17.426	0.076	0.076	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.012	0.021	15.167	0.010	0.010	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.036	-0.034	13.275	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.938	-0.950	14.138	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.009	0.007	16.098	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.061	-0.034	11.431	0.007	0.007	0.000	0.000	0.000	0.000
34	A	42	GLY	0	-0.013	0.016	11.846	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.075	-0.025	7.677	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.047	0.018	10.327	0.037	0.037	0.000	0.000	0.000	0.000
37	A	45	ARG	1	1.027	0.978	11.453	0.141	0.141	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.004	0.008	11.937	0.049	0.049	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.032	0.014	7.362	0.020	0.020	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.030	0.007	8.482	0.201	0.201	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.028	-0.021	10.597	0.124	0.124	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.025	0.011	8.495	0.013	0.013	0.000	0.000	0.000	0.000
43	A	51	HIS	0	-0.064	-0.033	3.406	-1.081	-0.294	0.026	-0.304	-0.508	0.002
44	A	52	TYR	0	-0.054	-0.029	8.466	0.153	0.153	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.885	0.948	12.213	-0.365	-0.365	0.000	0.000	0.000	0.000
46	A	54	ASN	0	0.046	0.013	15.506	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.965	0.965	16.858	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.051	0.024	18.641	0.033	0.033	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.912	-0.950	15.107	0.391	0.391	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.022	0.008	13.528	0.056	0.056	0.000	0.000	0.000	0.000
51	A	59	CYS	0	-0.038	-0.006	15.465	0.037	0.037	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.004	-0.004	18.511	0.006	0.006	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.004	0.008	13.677	0.020	0.020	0.000	0.000	0.000	0.000
54	A	62	MET	0	-0.009	-0.017	15.819	0.052	0.052	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.040	-0.024	16.923	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.841	-0.881	16.942	0.461	0.461	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.784	0.893	13.111	-0.650	-0.650	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.021	0.000	17.023	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	67	PHE	0	0.029	-0.002	20.322	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.033	-0.003	20.004	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.058	-0.035	18.322	0.035	0.035	0.000	0.000	0.000	0.000
62	A	70	ILE	0	-0.018	0.012	21.918	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.963	-0.973	25.650	0.207	0.207	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.009	-0.006	26.615	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.003	0.002	29.146	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.857	-0.940	32.614	0.170	0.170	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.850	-0.933	34.222	0.141	0.141	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.111	-0.042	36.416	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.102	0.059	37.395	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.880	0.933	39.266	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.005	-0.001	40.731	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.028	0.019	43.553	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.017	-0.006	42.632	0.005	0.005	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.005	-0.009	42.111	0.006	0.006	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.889	-0.938	41.829	0.100	0.100	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.057	-0.020	37.043	0.005	0.005	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.052	-0.033	37.989	0.006	0.006	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.004	0.003	38.731	0.004	0.004	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.981	0.996	32.647	-0.155	-0.155	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.050	0.028	33.982	0.005	0.005	0.000	0.000	0.000	0.000
81	A	89	GLY	0	-0.007	0.004	34.285	0.006	0.006	0.000	0.000	0.000	0.000
82	A	90	MET	0	-0.027	0.005	36.292	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	91	GLY	0	-0.006	0.003	32.460	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.029	-0.004	29.264	0.005	0.005	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.012	0.005	31.548	0.003	0.003	0.000	0.000	0.000	0.000
86	A	94	ARG	0	0.019	0.000	30.496	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	95	GLN	0	0.002	-0.011	25.347	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	96	CYS	0	-0.106	-0.041	28.102	0.010	0.010	0.000	0.000	0.000	0.000
89	A	97	CYS	0	-0.036	-0.021	30.476	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.906	-0.917	27.079	0.189	0.189	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.001	0.016	26.288	0.008	0.008	0.000	0.000	0.000	0.000
92	A	100	GLY	0	-0.021	-0.046	22.962	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.047	-0.049	19.315	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.038	0.024	21.422	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.042	0.027	24.008	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	ARG	1	0.825	0.898	19.631	-0.268	-0.268	0.000	0.000	0.000	0.000
97	A	105	VAL	0	-0.009	0.005	21.137	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.019	0.014	23.875	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.819	-0.903	27.509	0.114	0.114	0.000	0.000	0.000	0.000
100	A	108	ILE	0	-0.071	-0.009	23.477	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.032	-0.034	25.286	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	110	TYR	0	-0.099	-0.067	27.620	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.033	-0.008	30.855	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.820	0.935	27.771	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	113	CYS	0	0.030	-0.008	27.599	0.012	0.012	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.864	-0.908	29.239	0.101	0.101	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.953	0.950	30.890	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.027	0.015	29.584	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.796	-0.911	31.680	0.087	0.087	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.981	-0.997	25.507	0.117	0.117	0.000	0.000	0.000	0.000
111	A	119	ASN	0	-0.080	-0.059	26.607	0.012	0.012	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.835	-0.900	27.695	0.133	0.133	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.046	-0.033	24.004	0.008	0.008	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.001	0.004	22.500	0.019	0.019	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.017	0.019	25.813	0.006	0.006	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.963	0.965	27.768	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.825	0.900	19.661	-0.361	-0.361	0.000	0.000	0.000	0.000
118	A	126	ARG	1	1.013	1.008	26.458	-0.140	-0.140	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.871	-0.932	28.767	0.130	0.130	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.085	-0.033	26.153	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.037	0.033	26.549	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.812	-0.903	29.670	0.134	0.134	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.874	0.941	33.043	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.068	-0.041	26.853	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.056	0.033	32.428	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.074	0.030	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.830	0.895	32.252	-0.167	-0.167	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.022	0.015	34.665	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	137	GLY	0	0.062	0.028	36.752	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.054	-0.027	39.718	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.770	0.873	34.782	-0.156	-0.156	0.000	0.000	0.000	0.000
132	A	140	GLN	0	-0.025	-0.033	38.527	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.007	0.070	41.981	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.927	0.970	44.098	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.914	0.962	38.734	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.046	0.030	45.825	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.001	0.004	47.843	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.949	-0.969	46.898	0.088	0.088	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.777	0.903	44.019	-0.098	-0.098	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.006	-0.012	50.011	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.869	-0.930	47.177	0.091	0.091	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.011	-0.019	48.906	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.034	0.029	52.712	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.068	0.036	54.611	0.002	0.002	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.848	0.903	55.449	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.039	0.019	50.722	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	155	ASP	-1	-0.930	-0.981	52.192	0.070	0.070	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.031	-0.021	46.864	0.002	0.002	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.890	-0.944	45.520	0.092	0.092	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.044	0.057	47.677	0.003	0.003	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.024	0.014	48.415	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	SER	0	-0.067	-0.059	43.582	0.003	0.003	0.000	0.000	0.000	0.000
153	A	161	ILE	0	0.028	0.017	44.886	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.053	-0.015	46.114	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.021	-0.012	43.429	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.091	-0.049	38.918	0.008	0.008	0.000	0.000	0.000	0.000
157	A	165	SER	0	0.000	0.008	42.006	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.060	-0.012	43.978	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	TRP	0	0.007	-0.033	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.830	-0.910	39.501	0.111	0.111	0.000	0.000	0.000	0.000
161	A	169	GLY	0	-0.025	-0.012	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.053	-0.014	40.427	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	CYS	0	-0.005	0.001	36.383	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.033	0.016	38.538	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.158	-0.091	40.443	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.030	-0.011	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.006	0.027	35.645	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	TRP	0	0.057	0.013	35.840	0.003	0.003	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.105	-0.041	39.737	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.798	-0.905	41.223	0.073	0.073	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.844	0.910	43.740	-0.061	-0.061	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.059	-0.022	42.170	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ARG	1	1.009	1.027	41.216	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.899	-0.963	41.662	0.063	0.063	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.882	-0.927	42.421	0.082	0.082	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.060	0.038	38.619	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	TRP	0	0.048	0.018	35.115	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	ASN	0	0.025	-0.009	39.795	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.782	0.901	42.877	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	188	ALA	0	0.093	0.042	40.723	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.850	-0.939	41.491	0.093	0.093	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.918	0.957	42.979	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	191	MET	0	-0.037	-0.016	45.238	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.076	0.016	39.805	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.869	0.938	43.604	-0.091	-0.091	0.000	0.000	0.000	0.000
186	A	194	ALA	0	0.008	0.002	47.039	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.014	0.009	47.722	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.008	-0.015	44.136	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.858	-0.922	48.486	0.068	0.068	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.096	-0.030	51.306	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.037	0.001	47.804	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.852	0.931	52.172	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	201	SER	0	-0.100	-0.052	53.936	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	202	SER	0	0.044	0.013	56.113	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.023	0.000	57.260	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.029	-0.023	57.747	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.061	0.047	52.004	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.030	0.010	54.705	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.028	0.034	54.867	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.043	-0.015	58.073	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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