FMO DATABASE

FMODB ID: K36V3

Calculation Name: 4UY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UY3

Chain ID: A

ChEMBL ID:

UniProt ID: A7X3E7

Base Structure: X-ray

Registration Date: 2023-06-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1921316.324091
FMO2-HF: Nuclear repulsion	1840868.957851
FMO2-HF: Total energy	-80447.36624
FMO2-MP2: Total energy	-80680.494391

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:23:MET)

Summations of interaction energy for fragment #1(A:23:MET)

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.
-7.694	-3.443	9.871	-4.814	-9.307	-0.012

Interaction energy analysis for fragmet #1(A:23:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.006

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	25	SER	0	-0.025	-0.011	3.168	-3.960	-1.612	0.011	-1.069	-1.291	0.003
4	A	26	ASN	0	0.007	0.001	2.432	-2.981	-2.747	4.449	-1.616	-3.067	-0.018
5	A	27	LYS	1	0.995	0.996	1.808	1.138	1.003	5.009	-1.591	-3.283	0.007
6	A	28	ARG	1	0.995	0.993	4.560	0.646	0.853	0.000	-0.027	-0.178	0.000
7	A	29	GLN	0	0.071	0.038	7.164	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.049	-0.014	6.271	0.190	0.190	0.000	0.000	0.000	0.000
9	A	31	ILE	0	0.017	0.003	9.214	0.165	0.165	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.935	-0.964	11.290	-0.567	-0.567	0.000	0.000	0.000	0.000
11	A	33	LYS	1	0.990	0.999	12.460	0.613	0.613	0.000	0.000	0.000	0.000
12	A	34	ALA	0	-0.003	0.001	13.711	0.080	0.080	0.000	0.000	0.000	0.000
13	A	35	ILE	0	0.004	0.000	15.351	0.062	0.062	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.974	-0.991	16.787	-0.429	-0.429	0.000	0.000	0.000	0.000
15	A	37	ARG	1	0.817	0.896	18.213	0.294	0.294	0.000	0.000	0.000	0.000
16	A	38	LYS	1	0.950	0.970	19.743	0.202	0.202	0.000	0.000	0.000	0.000
17	A	39	ASN	0	-0.027	-0.022	21.569	0.036	0.036	0.000	0.000	0.000	0.000
18	A	40	GLU	-1	-0.938	-0.956	22.281	-0.233	-0.233	0.000	0.000	0.000	0.000
19	A	41	ILE	0	0.012	0.028	23.397	0.021	0.021	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.935	-0.981	25.656	-0.140	-0.140	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.145	-0.086	27.970	0.014	0.014	0.000	0.000	0.000	0.000
22	A	44	LEU	0	0.007	0.016	27.859	0.005	0.005	0.000	0.000	0.000	0.000
23	A	45	PRO	0	-0.001	0.017	31.204	0.007	0.007	0.000	0.000	0.000	0.000
24	A	46	PHE	0	0.038	-0.005	31.053	0.007	0.007	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.935	-0.967	36.117	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	48	GLN	0	0.016	-0.007	36.637	0.005	0.005	0.000	0.000	0.000	0.000
27	A	49	ASN	0	0.003	0.010	38.062	0.005	0.005	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.055	0.017	40.068	0.005	0.005	0.000	0.000	0.000	0.000
29	A	51	ALA	0	-0.051	-0.024	42.314	0.004	0.004	0.000	0.000	0.000	0.000
30	A	52	GLN	0	-0.044	-0.002	42.078	0.005	0.005	0.000	0.000	0.000	0.000
31	A	53	LEU	0	0.053	0.021	45.179	0.003	0.003	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.113	-0.088	47.560	0.003	0.003	0.000	0.000	0.000	0.000
33	A	55	LYS	1	0.888	0.951	48.345	0.056	0.056	0.000	0.000	0.000	0.000
34	A	56	LEU	0	0.014	0.029	49.502	0.001	0.001	0.000	0.000	0.000	0.000
35	A	57	ASN	0	-0.012	-0.011	52.862	0.001	0.001	0.000	0.000	0.000	0.000
36	A	58	LEU	0	0.008	0.020	48.795	0.000	0.000	0.000	0.000	0.000	0.000
37	A	59	LYS	1	0.864	0.917	52.901	0.035	0.035	0.000	0.000	0.000	0.000
38	A	60	GLY	0	0.092	0.058	54.376	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	61	GLU	-1	-0.779	-0.909	52.558	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	62	THR	0	0.015	0.001	50.236	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	63	LYS	1	0.857	0.933	49.227	0.039	0.039	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.014	-0.006	49.027	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	65	LYS	1	0.874	0.948	41.982	0.058	0.058	0.000	0.000	0.000	0.000
44	A	66	TYR	0	-0.005	-0.019	44.906	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.878	-0.953	44.269	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.057	-0.029	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	69	MET	0	0.025	0.025	40.145	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	70	LYS	1	0.907	0.969	39.459	0.059	0.059	0.000	0.000	0.000	0.000
49	A	71	LYS	1	0.891	0.942	39.345	0.046	0.046	0.000	0.000	0.000	0.000
50	A	72	ASP	-1	-0.830	-0.900	37.232	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	73	ASN	0	0.022	0.012	35.104	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	74	VAL	0	-0.025	0.023	34.389	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	75	GLU	-1	-0.929	-0.979	34.429	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.018	-0.023	31.622	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.019	-0.030	30.304	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	78	ASN	0	-0.032	-0.030	29.651	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.890	0.970	29.738	0.075	0.075	0.000	0.000	0.000	0.000
58	A	80	TYR	0	0.005	-0.025	26.548	0.001	0.001	0.000	0.000	0.000	0.000
59	A	81	LEU	0	0.035	0.032	24.727	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.019	-0.014	25.093	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	83	PRO	0	-0.003	-0.003	24.128	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	84	VAL	0	0.008	0.013	19.614	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.952	-0.975	19.890	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.932	-0.958	19.948	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	87	LYS	1	0.846	0.938	17.645	0.132	0.132	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.017	0.001	15.029	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	89	HIS	0	0.015	0.018	15.198	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	90	ASN	0	-0.005	-0.023	15.830	0.028	0.028	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.011	0.008	11.755	0.016	0.016	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.925	-0.962	10.981	-0.342	-0.342	0.000	0.000	0.000	0.000
71	A	93	ALA	0	-0.019	-0.001	11.497	0.080	0.080	0.000	0.000	0.000	0.000
72	A	94	LEU	0	-0.008	-0.017	11.508	0.087	0.087	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.054	-0.012	4.681	-0.122	-0.013	-0.001	-0.018	-0.090	0.000
74	A	96	ASP	-1	-0.938	-0.961	7.739	0.733	0.733	0.000	0.000	0.000	0.000
75	A	97	LYS	1	0.923	0.964	9.414	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	98	PHE	0	-0.072	-0.049	5.445	0.202	0.202	0.000	0.000	0.000	0.000
77	A	99	SER	0	-0.030	-0.002	7.690	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	100	PHE	0	-0.013	-0.026	2.902	-1.835	-0.347	0.403	-0.493	-1.398	-0.004
79	A	101	ASN	0	0.019	0.005	7.060	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.047	0.029	10.008	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.029	-0.028	8.670	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	104	GLN	0	-0.029	-0.016	8.051	-0.179	-0.179	0.000	0.000	0.000	0.000
83	A	105	SER	0	0.015	0.007	10.045	0.024	0.024	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.881	-0.932	13.490	-0.135	-0.135	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.014	-0.017	10.908	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.908	-0.957	13.356	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.830	-0.912	15.137	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	110	ALA	0	-0.031	-0.021	16.469	0.015	0.015	0.000	0.000	0.000	0.000
89	A	111	ASN	0	-0.020	-0.025	14.551	0.025	0.025	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.895	-0.921	18.319	-0.123	-0.123	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.054	-0.030	20.924	0.018	0.018	0.000	0.000	0.000	0.000
92	A	114	MET	0	-0.027	-0.017	18.159	0.014	0.014	0.000	0.000	0.000	0.000
93	A	115	ASP	-1	-0.828	-0.886	21.400	-0.208	-0.208	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.052	-0.014	23.834	0.017	0.017	0.000	0.000	0.000	0.000
95	A	117	TYR	0	-0.024	-0.011	26.181	0.010	0.010	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.866	-0.947	24.059	-0.192	-0.192	0.000	0.000	0.000	0.000
97	A	119	GLN	0	-0.011	-0.003	27.697	0.003	0.003	0.000	0.000	0.000	0.000
98	A	120	SER	0	-0.091	-0.056	29.748	0.011	0.011	0.000	0.000	0.000	0.000
99	A	121	TYR	0	0.047	0.014	31.025	0.009	0.009	0.000	0.000	0.000	0.000
100	A	122	GLN	0	-0.012	-0.008	30.301	0.013	0.013	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.005	0.004	33.460	0.002	0.002	0.000	0.000	0.000	0.000
102	A	124	GLN	0	0.044	-0.003	35.731	0.006	0.006	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.034	-0.013	34.762	0.005	0.005	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.974	-0.971	37.889	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.768	-0.894	39.625	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	128	VAL	0	-0.071	-0.037	41.366	0.005	0.005	0.000	0.000	0.000	0.000
107	A	129	ASN	0	0.009	-0.003	40.228	0.004	0.004	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.954	-0.956	43.801	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	131	ILE	0	-0.019	-0.016	45.714	0.003	0.003	0.000	0.000	0.000	0.000
110	A	132	ILE	0	-0.030	-0.024	45.075	0.003	0.003	0.000	0.000	0.000	0.000
111	A	133	ALA	0	-0.011	-0.001	47.677	0.002	0.002	0.000	0.000	0.000	0.000
112	A	134	LEU	0	0.053	0.018	49.513	0.002	0.002	0.000	0.000	0.000	0.000
113	A	135	TYR	0	-0.063	-0.043	51.727	0.003	0.003	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.912	0.964	51.365	0.048	0.048	0.000	0.000	0.000	0.000
115	A	137	ASP	-1	-0.879	-0.940	53.358	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	138	ASN	0	-0.055	-0.039	55.240	0.002	0.002	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.805	-0.893	57.287	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.923	-0.945	56.045	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.050	-0.030	58.510	0.002	0.002	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.026	0.012	61.363	0.002	0.002	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.920	-0.959	62.385	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	144	LYS	1	0.858	0.937	63.899	0.030	0.030	0.000	0.000	0.000	0.000
123	A	145	CYS	0	-0.006	-0.006	64.865	0.001	0.001	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.948	0.971	66.492	0.030	0.030	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.062	-0.030	68.285	0.001	0.001	0.000	0.000	0.000	0.000
126	A	148	ASP	-1	-0.810	-0.910	68.469	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	149	TYR	0	-0.015	-0.008	71.458	0.001	0.001	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.928	0.957	71.391	0.026	0.026	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.953	-0.976	72.907	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	152	MET	0	0.010	0.012	73.985	0.000	0.000	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.972	0.997	77.229	0.020	0.020	0.000	0.000	0.000	0.000
132	A	154	ARG	1	0.938	0.964	79.149	0.020	0.020	0.000	0.000	0.000	0.000
133	A	155	ASP	-1	-0.903	-0.955	79.511	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.040	0.016	81.407	0.001	0.001	0.000	0.000	0.000	0.000
135	A	157	LEU	0	-0.069	-0.032	82.885	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	ALA	0	-0.074	-0.034	84.793	0.000	0.000	0.000	0.000	0.000	0.000
137	A	159	ASN	0	-0.079	-0.035	83.760	0.001	0.001	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.984	1.001	86.728	0.016	0.016	0.000	0.000	0.000	0.000
139	A	161	HIS	0	0.007	-0.008	88.290	0.000	0.000	0.000	0.000	0.000	0.000
140	A	162	GLN	0	-0.047	-0.010	83.950	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	PHE	0	0.008	0.011	81.632	0.000	0.000	0.000	0.000	0.000	0.000
142	A	164	GLY	0	-0.051	-0.016	86.822	0.000	0.000	0.000	0.000	0.000	0.000
143	A	165	GLU	-1	-0.932	-0.982	89.744	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	166	ALA	0	-0.042	-0.012	84.425	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	0.053	0.026	84.720	0.000	0.000	0.000	0.000	0.000	0.000
146	A	168	SER	0	0.020	-0.016	85.350	0.000	0.000	0.000	0.000	0.000	0.000
147	A	169	LEU	0	-0.018	-0.003	83.263	0.000	0.000	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.046	0.022	80.246	0.000	0.000	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.891	-0.949	80.703	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	172	THR	0	-0.049	-0.023	81.655	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	GLU	-1	-0.951	-0.989	77.184	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	174	ILE	0	-0.013	-0.007	76.490	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.869	-0.927	76.443	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	176	LYS	1	0.877	0.932	75.395	0.018	0.018	0.000	0.000	0.000	0.000
155	A	177	PHE	0	-0.020	-0.024	72.080	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.927	-0.950	71.885	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	179	PRO	0	0.022	0.015	72.378	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.843	0.914	67.510	0.023	0.023	0.000	0.000	0.000	0.000
159	A	181	LEU	0	0.036	0.020	67.701	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	182	GLU	-1	-0.880	-0.939	67.418	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	183	GLN	0	-0.039	-0.039	66.866	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	184	TYR	0	-0.020	-0.029	59.725	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	185	GLU	-1	-0.937	-0.972	62.967	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.022	-0.005	63.426	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	187	LEU	0	0.029	0.018	60.677	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.913	0.963	58.114	0.035	0.035	0.000	0.000	0.000	0.000
167	A	189	ALA	0	-0.027	0.003	58.504	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	190	ASP	-1	-0.967	-0.989	59.732	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	191	GLY	0	-0.024	-0.016	55.592	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	192	ASN	0	-0.009	0.019	54.730	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	193	TYR	0	0.071	0.026	48.572	0.001	0.001	0.000	0.000	0.000	0.000
172	A	194	VAL	0	0.050	0.032	51.871	0.000	0.000	0.000	0.000	0.000	0.000
173	A	195	GLN	0	-0.083	-0.044	54.755	0.002	0.002	0.000	0.000	0.000	0.000
174	A	196	ALA	0	0.013	0.009	57.662	0.001	0.001	0.000	0.000	0.000	0.000
175	A	197	HIS	0	0.005	0.009	55.576	0.001	0.001	0.000	0.000	0.000	0.000
176	A	198	ASN	0	-0.013	-0.024	56.036	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	HIS	0	-0.103	-0.033	59.164	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	ILE	0	0.017	-0.004	60.009	0.001	0.001	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.025	0.019	59.209	0.001	0.001	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.015	-0.004	61.345	0.001	0.001	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.005	-0.004	64.111	0.001	0.001	0.000	0.000	0.000	0.000
182	A	204	ASN	0	0.052	0.006	62.724	0.001	0.001	0.000	0.000	0.000	0.000
183	A	205	GLU	-1	-0.931	-0.942	64.062	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	206	GLN	0	0.021	0.006	65.998	0.001	0.001	0.000	0.000	0.000	0.000
185	A	207	MET	0	-0.019	0.015	69.038	0.001	0.001	0.000	0.000	0.000	0.000
186	A	208	LYS	1	0.908	0.959	63.867	0.029	0.029	0.000	0.000	0.000	0.000
187	A	209	GLN	0	-0.061	-0.045	67.508	0.001	0.001	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.013	0.010	71.447	0.001	0.001	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.945	0.961	68.898	0.025	0.025	0.000	0.000	0.000	0.000
190	A	212	SER	0	-0.057	-0.027	71.768	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	TYR	0	-0.028	-0.011	74.304	0.001	0.001	0.000	0.000	0.000	0.000
192	A	214	MET	0	-0.048	-0.013	77.122	0.000	0.000	0.000	0.000	0.000	0.000
193	A	215	HIS	0	-0.054	-0.006	75.801	0.000	0.000	0.000	0.000	0.000	0.000
194	A	216	GLY	0	0.001	0.004	79.569	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:MET)