FMO DATABASE

FMODB ID: 72KGK

Calculation Name: 4F85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F85

Chain ID: A

ChEMBL ID:

UniProt ID: D3KYU3

Base Structure: X-ray

Registration Date: 2023-06-22

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3177296.163004
FMO2-HF: Nuclear repulsion	3080502.003028
FMO2-HF: Total energy	-96794.159977
FMO2-MP2: Total energy	-97074.693521

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:55:TYR)

Summations of interaction energy for fragment #1(A:55:TYR)

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.
-17.544	-10.469	8.116	-3.454	-11.739	0.019

Interaction energy analysis for fragmet #1(A:55:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.003

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	57	HIS	0	0.006	0.004	3.827	-0.071	1.769	-0.003	-0.823	-1.014	0.001
4	A	58	HIS	1	0.833	0.933	5.298	1.608	1.608	0.000	0.000	0.000	0.000
5	A	59	TYR	0	0.040	0.013	7.347	-0.198	-0.198	0.000	0.000	0.000	0.000
6	A	60	GLY	0	0.023	0.002	9.715	-0.153	-0.153	0.000	0.000	0.000	0.000
7	A	61	ILE	0	-0.080	-0.031	11.078	0.150	0.150	0.000	0.000	0.000	0.000
8	A	62	GLY	0	0.048	0.028	13.751	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	63	ALA	0	-0.020	-0.014	16.355	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	64	VAL	0	0.036	0.010	14.839	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.888	-0.946	16.234	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	66	HIS	0	0.023	-0.021	17.720	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	67	ALA	0	-0.040	-0.007	19.766	0.014	0.014	0.000	0.000	0.000	0.000
14	A	68	ALA	0	-0.029	-0.008	16.324	0.013	0.013	0.000	0.000	0.000	0.000
15	A	69	LEU	0	-0.030	-0.008	14.280	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	70	GLY	0	0.018	0.022	17.474	0.015	0.015	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.869	-0.941	20.963	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	72	PRO	0	-0.008	-0.028	19.873	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	73	GLY	0	-0.032	-0.005	20.815	0.007	0.007	0.000	0.000	0.000	0.000
20	A	74	ASP	-1	-0.855	-0.899	20.267	-0.104	-0.104	0.000	0.000	0.000	0.000
21	A	75	GLY	0	-0.009	-0.014	19.661	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	76	GLY	0	-0.029	-0.024	16.127	0.000	0.000	0.000	0.000	0.000	0.000
23	A	77	TYR	0	0.050	0.046	15.320	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	78	GLU	-1	-0.709	-0.840	11.828	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	79	ALA	0	-0.043	-0.027	10.858	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	80	ARG	1	0.751	0.846	10.931	0.077	0.077	0.000	0.000	0.000	0.000
27	A	81	LEU	0	0.012	0.026	10.485	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	82	ILE	0	0.004	-0.003	5.902	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	83	ALA	0	-0.020	-0.007	7.035	-0.469	-0.469	0.000	0.000	0.000	0.000
30	A	84	GLU	-1	-0.697	-0.793	8.843	-0.638	-0.638	0.000	0.000	0.000	0.000
31	A	85	LEU	0	-0.008	-0.017	6.977	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	86	HIS	0	-0.014	0.002	2.192	-1.167	0.799	1.043	-0.893	-2.116	-0.001
33	A	87	ARG	1	0.800	0.860	6.140	0.451	0.451	0.000	0.000	0.000	0.000
34	A	88	LEU	0	0.006	0.005	9.184	0.099	0.099	0.000	0.000	0.000	0.000
35	A	89	GLU	-1	-0.813	-0.900	4.551	-3.689	-3.564	-0.001	-0.012	-0.112	0.000
36	A	90	SER	0	-0.057	-0.042	5.893	0.007	0.007	0.000	0.000	0.000	0.000
37	A	91	ALA	0	0.036	0.026	7.313	0.277	0.277	0.000	0.000	0.000	0.000
38	A	92	GLN	0	-0.030	-0.010	9.703	0.060	0.060	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.011	-0.005	7.446	0.140	0.140	0.000	0.000	0.000	0.000
40	A	94	GLU	-1	-0.827	-0.907	9.337	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	95	PHE	0	0.064	0.038	11.236	0.101	0.101	0.000	0.000	0.000	0.000
42	A	96	LEU	0	-0.048	-0.021	11.682	0.067	0.067	0.000	0.000	0.000	0.000
43	A	97	LEU	0	0.027	-0.003	9.801	0.059	0.059	0.000	0.000	0.000	0.000
44	A	98	ASP	-1	-0.846	-0.891	13.594	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	99	HIS	1	0.736	0.853	16.531	0.187	0.187	0.000	0.000	0.000	0.000
46	A	100	LEU	0	0.016	0.011	13.542	0.014	0.014	0.000	0.000	0.000	0.000
47	A	101	GLY	0	0.004	0.015	18.053	0.011	0.011	0.000	0.000	0.000	0.000
48	A	102	PRO	0	-0.040	-0.027	19.650	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	103	VAL	0	-0.004	0.004	16.685	0.006	0.006	0.000	0.000	0.000	0.000
50	A	104	GLY	0	0.048	0.015	19.573	0.003	0.003	0.000	0.000	0.000	0.000
51	A	105	PRO	0	0.025	-0.013	18.882	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	106	GLY	0	-0.004	0.007	19.551	0.000	0.000	0.000	0.000	0.000	0.000
53	A	107	ASP	-1	-0.821	-0.881	19.867	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	108	THR	0	-0.004	-0.008	17.331	0.002	0.002	0.000	0.000	0.000	0.000
55	A	109	LEU	0	-0.026	-0.010	13.956	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	110	VAL	0	-0.008	0.001	14.814	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	111	ASP	-1	-0.830	-0.923	9.397	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	112	ALA	0	0.013	-0.006	12.975	0.008	0.008	0.000	0.000	0.000	0.000
59	A	113	GLY	0	0.026	0.003	13.465	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	114	CYS	0	-0.003	0.007	8.555	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	115	GLY	0	0.013	0.019	7.686	0.003	0.003	0.000	0.000	0.000	0.000
62	A	116	ARG	1	0.853	0.894	2.494	-7.737	-5.243	1.218	-1.189	-2.523	0.005
63	A	117	GLY	0	0.057	0.020	3.587	-2.970	-2.472	0.003	-0.219	-0.282	-0.001
64	A	118	GLY	0	-0.010	0.000	2.223	-0.413	-0.109	4.008	-2.240	-2.072	0.010
65	A	119	SER	0	0.041	0.008	2.970	1.526	-0.893	0.097	2.897	-0.576	0.002
66	A	120	MET	0	-0.037	0.011	6.028	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	121	VAL	0	-0.001	0.011	3.790	-0.472	-0.158	0.001	-0.048	-0.267	0.000
68	A	122	MET	0	-0.018	-0.001	4.989	-0.410	-0.410	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.014	0.004	7.476	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	124	HIS	0	-0.032	-0.023	9.974	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	125	GLN	0	-0.009	0.000	8.433	0.037	0.037	0.000	0.000	0.000	0.000
72	A	126	ARG	1	0.754	0.870	11.663	0.085	0.085	0.000	0.000	0.000	0.000
73	A	127	PHE	0	-0.025	-0.034	13.457	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	128	GLY	0	0.001	-0.001	14.612	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	129	CYS	0	-0.100	-0.016	15.167	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	130	LYS	1	0.906	0.957	14.449	0.053	0.053	0.000	0.000	0.000	0.000
77	A	131	VAL	0	-0.019	-0.023	10.701	0.000	0.000	0.000	0.000	0.000	0.000
78	A	132	GLU	-1	-0.743	-0.845	12.076	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	133	GLY	0	0.017	0.001	10.691	0.009	0.009	0.000	0.000	0.000	0.000
80	A	134	VAL	0	-0.013	-0.014	11.751	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.009	-0.005	10.571	0.026	0.026	0.000	0.000	0.000	0.000
82	A	136	LEU	0	0.064	0.034	13.655	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	137	SER	0	0.007	0.008	11.718	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	138	ALA	0	0.067	0.020	12.793	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	139	ALA	0	0.037	0.020	11.256	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	140	GLN	0	-0.020	-0.017	7.510	-0.247	-0.247	0.000	0.000	0.000	0.000
87	A	141	ALA	0	0.066	0.037	8.002	-0.289	-0.289	0.000	0.000	0.000	0.000
88	A	142	GLU	-1	-0.845	-0.901	9.379	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	143	PHE	0	-0.039	-0.022	2.186	-0.839	-0.045	1.682	-0.576	-1.901	0.003
90	A	144	GLY	0	0.063	0.032	4.682	-0.491	-0.437	-0.001	-0.005	-0.048	0.000
91	A	145	ASN	0	0.013	-0.013	5.756	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	146	ARG	1	0.750	0.868	8.511	0.255	0.255	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.949	0.987	2.935	-1.541	-0.436	0.069	-0.346	-0.828	0.000
94	A	148	ALA	0	0.027	0.006	6.213	0.393	0.393	0.000	0.000	0.000	0.000
95	A	149	ARG	1	0.891	0.948	7.681	0.389	0.389	0.000	0.000	0.000	0.000
96	A	150	GLU	-1	-0.941	-0.970	7.628	-0.269	-0.269	0.000	0.000	0.000	0.000
97	A	151	LEU	0	-0.056	-0.033	6.700	0.111	0.111	0.000	0.000	0.000	0.000
98	A	152	GLY	0	-0.020	0.007	9.871	0.036	0.036	0.000	0.000	0.000	0.000
99	A	153	ILE	0	0.022	0.009	7.498	0.032	0.032	0.000	0.000	0.000	0.000
100	A	154	ASP	-1	-0.890	-0.949	11.019	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	155	ASP	-1	-0.869	-0.914	11.849	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	156	HIS	0	-0.095	-0.068	12.985	0.009	0.009	0.000	0.000	0.000	0.000
103	A	157	VAL	0	-0.027	-0.003	7.336	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	158	ARG	1	0.881	0.924	10.585	0.028	0.028	0.000	0.000	0.000	0.000
105	A	159	SER	0	0.005	0.008	8.438	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	160	ARG	1	0.829	0.908	10.819	0.058	0.058	0.000	0.000	0.000	0.000
107	A	161	VAL	0	0.004	-0.004	14.079	0.013	0.013	0.000	0.000	0.000	0.000
108	A	162	CYS	0	-0.043	-0.025	16.031	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	163	ASN	0	0.055	0.028	17.538	0.012	0.012	0.000	0.000	0.000	0.000
110	A	164	MET	0	0.015	0.008	16.389	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	165	LEU	0	-0.005	-0.015	19.526	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	166	ASP	-1	-0.963	-0.960	22.507	0.013	0.013	0.000	0.000	0.000	0.000
113	A	167	THR	0	-0.067	-0.049	19.238	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	168	PRO	0	-0.009	-0.020	19.693	0.000	0.000	0.000	0.000	0.000	0.000
115	A	169	PHE	0	-0.028	-0.006	16.340	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	GLU	-1	-0.862	-0.926	22.272	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	171	LYS	1	0.938	0.960	25.211	0.008	0.008	0.000	0.000	0.000	0.000
118	A	172	GLY	0	-0.038	-0.018	27.003	0.000	0.000	0.000	0.000	0.000	0.000
119	A	173	THR	0	-0.032	-0.022	23.716	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	174	VAL	0	-0.043	-0.011	18.996	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.046	-0.016	20.250	0.000	0.000	0.000	0.000	0.000	0.000
122	A	176	ALA	0	0.027	0.002	17.863	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	177	SER	0	-0.019	-0.032	16.421	0.003	0.003	0.000	0.000	0.000	0.000
124	A	178	TRP	0	0.002	-0.014	10.150	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	179	ASN	0	0.002	0.015	14.665	0.011	0.011	0.000	0.000	0.000	0.000
126	A	180	ASN	0	0.008	0.000	9.780	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	181	GLU	-1	-0.776	-0.860	11.308	-0.241	-0.241	0.000	0.000	0.000	0.000
128	A	182	SER	0	-0.020	-0.017	13.692	0.055	0.055	0.000	0.000	0.000	0.000
129	A	183	SER	0	0.022	-0.009	15.318	0.013	0.013	0.000	0.000	0.000	0.000
130	A	184	MET	0	-0.049	-0.008	15.279	0.015	0.015	0.000	0.000	0.000	0.000
131	A	185	TYR	0	0.023	0.011	13.700	0.025	0.025	0.000	0.000	0.000	0.000
132	A	186	VAL	0	-0.018	0.003	19.696	0.005	0.005	0.000	0.000	0.000	0.000
133	A	187	ASP	-1	-0.818	-0.905	22.485	0.005	0.005	0.000	0.000	0.000	0.000
134	A	188	LEU	0	-0.005	-0.018	22.895	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	189	HIS	0	-0.008	0.014	25.564	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	190	ASP	-1	-0.856	-0.943	26.992	0.012	0.012	0.000	0.000	0.000	0.000
137	A	191	VAL	0	-0.045	-0.018	20.392	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	192	PHE	0	-0.045	-0.036	21.359	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	193	ALA	0	0.032	0.029	24.717	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.754	-0.817	22.452	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	195	HIS	0	0.030	0.021	17.683	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	196	SER	0	-0.049	-0.037	22.942	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.764	0.866	24.344	0.007	0.007	0.000	0.000	0.000	0.000
144	A	198	PHE	0	0.044	0.002	19.518	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	199	LEU	0	0.002	0.022	20.587	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	200	ARG	1	0.817	0.911	23.890	0.029	0.029	0.000	0.000	0.000	0.000
147	A	201	VAL	0	-0.051	-0.037	26.722	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	202	GLY	0	-0.019	-0.017	28.146	0.001	0.001	0.000	0.000	0.000	0.000
149	A	203	GLY	0	-0.013	0.007	24.167	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.761	0.861	19.809	0.069	0.069	0.000	0.000	0.000	0.000
151	A	205	TYR	0	-0.015	-0.021	18.588	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	206	VAL	0	-0.015	-0.013	16.413	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	207	THR	0	-0.017	0.002	16.507	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	208	VAL	0	0.048	0.029	13.839	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	209	THR	0	0.010	0.004	15.440	0.018	0.018	0.000	0.000	0.000	0.000
156	A	210	GLY	0	0.053	0.044	17.385	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	211	CYS	0	-0.097	-0.047	18.895	0.018	0.018	0.000	0.000	0.000	0.000
158	A	212	TRP	0	0.084	0.040	22.580	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	213	ASN	0	0.042	0.005	25.369	0.001	0.001	0.000	0.000	0.000	0.000
160	A	214	PRO	0	-0.044	-0.024	28.111	0.004	0.004	0.000	0.000	0.000	0.000
161	A	215	ARG	1	0.877	0.942	31.268	0.043	0.043	0.000	0.000	0.000	0.000
162	A	216	TYR	0	-0.021	0.000	29.703	0.001	0.001	0.000	0.000	0.000	0.000
163	A	217	GLY	0	0.000	0.017	33.030	0.003	0.003	0.000	0.000	0.000	0.000
164	A	218	GLN	0	-0.016	-0.023	31.941	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	219	PRO	0	0.028	0.022	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	220	SER	0	0.032	0.005	26.645	0.006	0.006	0.000	0.000	0.000	0.000
167	A	221	LYS	1	0.939	0.963	27.070	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	222	TRP	0	0.067	0.038	23.267	0.012	0.012	0.000	0.000	0.000	0.000
169	A	223	VAL	0	0.044	0.026	22.467	0.008	0.008	0.000	0.000	0.000	0.000
170	A	224	SER	0	-0.037	-0.015	22.656	0.011	0.011	0.000	0.000	0.000	0.000
171	A	225	GLN	0	-0.014	-0.014	22.396	0.004	0.004	0.000	0.000	0.000	0.000
172	A	226	ILE	0	0.020	0.021	17.249	0.022	0.022	0.000	0.000	0.000	0.000
173	A	227	ASN	0	0.012	0.001	19.088	0.023	0.023	0.000	0.000	0.000	0.000
174	A	228	ALA	0	-0.001	-0.004	20.930	0.017	0.017	0.000	0.000	0.000	0.000
175	A	229	HIS	0	-0.021	0.002	13.788	0.014	0.014	0.000	0.000	0.000	0.000
176	A	230	PHE	0	-0.049	-0.038	11.927	0.035	0.035	0.000	0.000	0.000	0.000
177	A	231	GLU	-1	-0.942	-0.955	17.071	0.174	0.174	0.000	0.000	0.000	0.000
178	A	232	CYS	0	-0.094	-0.030	17.689	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	233	ASN	0	-0.057	-0.045	20.254	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	234	ILE	0	-0.001	0.005	19.108	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	235	HIS	1	0.844	0.924	22.284	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	236	SER	0	-0.010	-0.026	24.567	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	237	ARG	1	0.921	0.916	25.652	0.055	0.055	0.000	0.000	0.000	0.000
184	A	238	ARG	1	0.932	0.958	27.120	0.014	0.014	0.000	0.000	0.000	0.000
185	A	239	GLU	-1	-0.771	-0.851	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	240	TYR	0	0.027	0.015	20.357	0.005	0.005	0.000	0.000	0.000	0.000
187	A	241	LEU	0	0.009	-0.003	26.357	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	242	ARG	1	0.745	0.845	28.879	0.015	0.015	0.000	0.000	0.000	0.000
189	A	243	ALA	0	0.069	0.037	27.411	0.001	0.001	0.000	0.000	0.000	0.000
190	A	244	MET	0	-0.024	0.003	22.610	0.000	0.000	0.000	0.000	0.000	0.000
191	A	245	ALA	0	0.005	0.010	28.018	0.001	0.001	0.000	0.000	0.000	0.000
192	A	246	ASP	-1	-0.820	-0.866	31.633	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	247	ASN	0	-0.038	-0.040	28.391	0.004	0.004	0.000	0.000	0.000	0.000
194	A	248	ARG	1	0.834	0.909	29.139	0.017	0.017	0.000	0.000	0.000	0.000
195	A	249	LEU	0	0.051	0.029	23.727	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	250	VAL	0	-0.009	-0.018	27.732	0.001	0.001	0.000	0.000	0.000	0.000
197	A	251	PRO	0	-0.016	-0.015	25.863	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	252	GLN	0	-0.010	0.010	25.055	0.007	0.007	0.000	0.000	0.000	0.000
199	A	253	THR	0	-0.068	-0.057	22.845	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	254	VAL	0	0.000	0.010	23.795	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	255	VAL	0	-0.022	-0.008	20.665	0.005	0.005	0.000	0.000	0.000	0.000
202	A	256	ASP	-1	-0.813	-0.868	21.628	-0.123	-0.123	0.000	0.000	0.000	0.000
203	A	257	LEU	0	0.018	-0.015	16.357	0.000	0.000	0.000	0.000	0.000	0.000
204	A	258	THR	0	0.011	-0.021	19.174	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	259	PRO	0	-0.028	-0.024	20.019	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	260	GLU	-1	-0.894	-0.951	17.725	-0.243	-0.243	0.000	0.000	0.000	0.000
207	A	261	THR	0	-0.021	-0.009	13.993	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	262	LEU	0	-0.041	-0.004	15.530	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	263	PRO	0	0.038	0.015	16.679	0.008	0.008	0.000	0.000	0.000	0.000
210	A	264	TYR	0	-0.037	-0.042	6.816	0.200	0.200	0.000	0.000	0.000	0.000
211	A	265	TRP	0	-0.002	-0.010	12.394	0.007	0.007	0.000	0.000	0.000	0.000
212	A	266	GLU	-1	-0.868	-0.921	14.431	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	267	LEU	0	0.009	0.015	12.834	0.021	0.021	0.000	0.000	0.000	0.000
214	A	268	ARG	1	0.913	0.943	9.111	-0.081	-0.081	0.000	0.000	0.000	0.000
215	A	269	ALA	0	-0.039	0.000	12.491	0.065	0.065	0.000	0.000	0.000	0.000
216	A	270	THR	0	-0.106	-0.050	15.500	0.025	0.025	0.000	0.000	0.000	0.000
217	A	271	SER	0	-0.024	-0.020	11.862	0.000	0.000	0.000	0.000	0.000	0.000
218	A	272	SER	0	-0.118	-0.091	12.407	0.061	0.061	0.000	0.000	0.000	0.000
219	A	273	LEU	0	-0.018	-0.035	6.606	0.068	0.068	0.000	0.000	0.000	0.000
220	A	274	VAL	0	-0.083	-0.005	10.764	0.092	0.092	0.000	0.000	0.000	0.000
221	A	275	THR	0	-0.024	-0.039	11.506	0.056	0.056	0.000	0.000	0.000	0.000
222	A	276	GLY	0	-0.032	-0.005	14.325	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	277	ILE	0	-0.029	-0.007	14.532	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	278	GLU	-1	-0.707	-0.863	13.407	0.069	0.069	0.000	0.000	0.000	0.000
225	A	279	GLU	-1	-0.936	-0.960	16.420	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	280	ALA	0	0.010	0.006	19.669	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	281	PHE	0	0.006	0.015	14.958	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	282	ILE	0	0.002	0.010	17.334	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	283	GLU	-1	-0.827	-0.912	20.138	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	284	SER	0	-0.066	-0.052	21.633	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	285	TYR	0	-0.045	-0.033	15.786	0.008	0.008	0.000	0.000	0.000	0.000
232	A	286	ARG	1	0.784	0.876	22.413	0.079	0.079	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.823	-0.873	25.150	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	288	GLY	0	-0.006	0.002	26.300	0.004	0.004	0.000	0.000	0.000	0.000
235	A	289	SER	0	-0.082	-0.080	26.606	0.003	0.003	0.000	0.000	0.000	0.000
236	A	290	PHE	0	0.008	0.000	17.922	0.009	0.009	0.000	0.000	0.000	0.000
237	A	291	GLN	0	0.010	0.007	22.025	0.003	0.003	0.000	0.000	0.000	0.000
238	A	292	TYR	0	-0.009	-0.026	12.858	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	293	VAL	0	-0.033	-0.020	19.369	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	294	LEU	0	0.001	0.026	16.290	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	295	ILE	0	-0.017	-0.030	19.198	0.016	0.016	0.000	0.000	0.000	0.000
242	A	296	ALA	0	0.003	0.007	20.338	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	297	ALA	0	0.019	0.001	21.555	0.006	0.006	0.000	0.000	0.000	0.000
244	A	298	ASP	-1	-0.770	-0.839	23.517	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	299	ARG	1	0.874	0.954	25.632	0.025	0.025	0.000	0.000	0.000	0.000
246	A	300	VAL	0	-0.002	0.019	27.234	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:TYR)