FMO DATABASE

FMODB ID: QY2NY

Calculation Name: 2O2E-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O2E

Chain ID: B

ChEMBL ID:

UniProt ID: P9WFX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4265356.133698
FMO2-HF: Nuclear repulsion	4145731.165101
FMO2-HF: Total energy	-119624.968596
FMO2-MP2: Total energy	-119970.87254

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(B:29:TYR)

Summations of interaction energy for fragment #1(B:29: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.
1.753	3.378	-0.015	-0.654	-0.954	0

Interaction energy analysis for fragmet #1(B:29:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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].
3	B	31	PRO	0	-0.016	-0.002	3.876	1.341	2.801	-0.014	-0.647	-0.798
4	B	32	GLU	-1	-0.881	-0.940	5.907	0.529	0.529	0.000	0.000	0.000
5	B	33	ALA	0	0.002	-0.002	8.722	-0.162	-0.162	0.000	0.000	0.000
6	B	34	LEU	0	-0.009	-0.006	7.646	-0.103	-0.103	0.000	0.000	0.000
7	B	35	MET	0	-0.022	-0.003	7.052	-0.036	-0.036	0.000	0.000	0.000
8	B	36	ALA	0	0.074	0.035	11.492	-0.038	-0.038	0.000	0.000	0.000
9	B	37	VAL	0	0.013	0.016	13.603	-0.012	-0.012	0.000	0.000	0.000
10	B	38	ILE	0	-0.017	-0.018	8.778	-0.061	-0.061	0.000	0.000	0.000
11	B	39	GLU	-1	-0.922	-0.946	13.102	0.082	0.082	0.000	0.000	0.000
12	B	40	GLU	-1	-0.840	-0.911	15.666	-0.168	-0.168	0.000	0.000	0.000
13	B	41	VAL	0	0.019	0.002	15.694	0.008	0.008	0.000	0.000	0.000
14	B	42	THR	0	-0.055	-0.039	14.696	0.005	0.005	0.000	0.000	0.000
15	B	43	ALA	0	0.011	0.002	17.263	0.015	0.015	0.000	0.000	0.000
16	B	44	ALA	0	-0.046	-0.005	20.419	0.013	0.013	0.000	0.000	0.000
17	B	45	TYR	0	0.032	-0.017	19.124	0.004	0.004	0.000	0.000	0.000
18	B	46	GLN	0	-0.002	-0.008	20.947	0.010	0.010	0.000	0.000	0.000
19	B	47	LYS	1	0.872	0.922	22.632	0.074	0.074	0.000	0.000	0.000
20	B	48	GLU	-1	-0.758	-0.860	24.341	-0.122	-0.122	0.000	0.000	0.000
21	B	49	ARG	1	0.732	0.839	21.393	0.069	0.069	0.000	0.000	0.000
22	B	50	VAL	0	-0.044	-0.004	26.010	0.011	0.011	0.000	0.000	0.000
23	B	51	SER	0	-0.060	-0.044	29.317	0.006	0.006	0.000	0.000	0.000
24	B	52	GLN	0	-0.061	-0.046	29.380	-0.001	-0.001	0.000	0.000	0.000
25	B	53	ASP	-1	-0.780	-0.879	30.224	-0.080	-0.080	0.000	0.000	0.000
26	B	54	PHE	0	-0.017	-0.003	22.748	-0.010	-0.010	0.000	0.000	0.000
27	B	55	LEU	0	-0.016	-0.017	24.291	-0.015	-0.015	0.000	0.000	0.000
28	B	56	ASP	-1	-0.817	-0.896	27.905	-0.092	-0.092	0.000	0.000	0.000
29	B	57	ASP	-1	-0.844	-0.918	30.130	-0.115	-0.115	0.000	0.000	0.000
30	B	58	LEU	0	-0.062	-0.015	23.518	-0.010	-0.010	0.000	0.000	0.000
31	B	59	ASP	-1	-0.903	-0.950	28.090	-0.125	-0.125	0.000	0.000	0.000
32	B	60	ARG	1	0.862	0.924	30.226	0.124	0.124	0.000	0.000	0.000
33	B	61	LEU	0	-0.087	-0.043	27.403	0.003	0.003	0.000	0.000	0.000
34	B	62	GLN	0	-0.005	-0.023	24.906	0.000	0.000	0.000	0.000	0.000
35	B	63	ALA	0	0.011	0.014	29.233	-0.002	-0.002	0.000	0.000	0.000
36	B	64	ASN	0	-0.078	-0.053	32.530	0.004	0.004	0.000	0.000	0.000
37	B	65	TYR	0	-0.039	0.010	27.179	0.001	0.001	0.000	0.000	0.000
38	B	66	ALA	0	-0.006	-0.022	26.516	-0.007	-0.007	0.000	0.000	0.000
39	B	67	GLY	0	-0.022	-0.020	27.385	-0.012	-0.012	0.000	0.000	0.000
40	B	68	ARG	1	0.719	0.841	25.937	0.169	0.169	0.000	0.000	0.000
41	B	69	PRO	0	0.048	0.018	30.006	0.002	0.002	0.000	0.000	0.000
42	B	70	SER	0	-0.035	-0.033	28.717	0.005	0.005	0.000	0.000	0.000
43	B	71	PRO	0	0.009	-0.001	30.827	0.009	0.009	0.000	0.000	0.000
44	B	72	LEU	0	0.007	0.022	33.181	-0.002	-0.002	0.000	0.000	0.000
45	B	73	TYR	0	-0.070	-0.057	35.784	0.001	0.001	0.000	0.000	0.000
46	B	74	GLU	-1	-0.790	-0.856	37.786	-0.042	-0.042	0.000	0.000	0.000
47	B	75	ALA	0	0.014	0.015	38.350	0.000	0.000	0.000	0.000	0.000
48	B	76	THR	0	-0.020	-0.026	40.430	0.005	0.005	0.000	0.000	0.000
49	B	77	ARG	1	0.853	0.935	43.265	0.045	0.045	0.000	0.000	0.000
50	B	78	LEU	0	0.056	0.016	37.292	0.003	0.003	0.000	0.000	0.000
51	B	79	SER	0	-0.016	-0.011	42.007	0.004	0.004	0.000	0.000	0.000
52	B	80	GLN	0	-0.083	-0.054	44.410	0.004	0.004	0.000	0.000	0.000
53	B	81	HIS	0	-0.047	-0.038	42.644	0.004	0.004	0.000	0.000	0.000
54	B	82	ALA	0	0.017	0.015	41.861	0.001	0.001	0.000	0.000	0.000
55	B	83	GLY	0	0.048	0.028	43.510	0.000	0.000	0.000	0.000	0.000
56	B	84	SER	0	-0.093	-0.053	46.601	0.001	0.001	0.000	0.000	0.000
57	B	85	ALA	0	0.036	0.039	43.387	0.000	0.000	0.000	0.000	0.000
58	B	86	ARG	1	0.798	0.881	43.590	0.039	0.039	0.000	0.000	0.000
59	B	87	ILE	0	0.013	0.006	37.798	0.000	0.000	0.000	0.000	0.000
60	B	88	PHE	0	0.026	-0.007	37.562	-0.003	-0.003	0.000	0.000	0.000
61	B	89	LEU	0	0.023	0.012	33.733	-0.001	-0.001	0.000	0.000	0.000
62	B	90	LYS	1	0.808	0.877	29.750	0.109	0.109	0.000	0.000	0.000
63	B	91	ARG	1	0.798	0.865	30.459	0.095	0.095	0.000	0.000	0.000
64	B	92	GLU	-1	-0.654	-0.778	24.841	-0.170	-0.170	0.000	0.000	0.000
65	B	93	ASP	-1	-0.742	-0.829	25.568	-0.130	-0.130	0.000	0.000	0.000
66	B	94	LEU	0	-0.045	-0.021	27.054	-0.006	-0.006	0.000	0.000	0.000
67	B	95	ASN	0	-0.058	-0.009	23.675	-0.016	-0.016	0.000	0.000	0.000
68	B	96	HIS	0	-0.014	-0.017	24.405	0.003	0.003	0.000	0.000	0.000
69	B	97	THR	0	-0.048	-0.035	23.482	-0.022	-0.022	0.000	0.000	0.000
70	B	98	GLY	0	-0.004	-0.015	23.909	0.012	0.012	0.000	0.000	0.000
71	B	99	SER	0	0.007	0.013	23.381	-0.027	-0.027	0.000	0.000	0.000
72	B	100	HIS	0	-0.004	-0.007	17.191	-0.038	-0.038	0.000	0.000	0.000
73	B	101	LYS	1	0.924	0.953	13.772	0.705	0.705	0.000	0.000	0.000
74	B	102	ILE	0	0.040	0.020	19.294	-0.027	-0.027	0.000	0.000	0.000
75	B	103	ASN	0	0.046	0.030	21.713	0.015	0.015	0.000	0.000	0.000
76	B	104	ASN	0	-0.003	0.011	14.915	0.027	0.027	0.000	0.000	0.000
77	B	105	VAL	0	-0.011	-0.001	17.161	-0.004	-0.004	0.000	0.000	0.000
78	B	106	LEU	0	0.012	0.008	19.265	0.006	0.006	0.000	0.000	0.000
79	B	107	GLY	0	0.059	0.031	21.647	0.021	0.021	0.000	0.000	0.000
80	B	108	GLN	0	-0.034	-0.043	14.506	-0.005	-0.005	0.000	0.000	0.000
81	B	109	ALA	0	0.013	0.015	19.568	0.012	0.012	0.000	0.000	0.000
82	B	110	LEU	0	0.014	0.011	22.215	0.020	0.020	0.000	0.000	0.000
83	B	111	LEU	0	-0.005	-0.002	19.292	0.018	0.018	0.000	0.000	0.000
84	B	112	ALA	0	-0.007	-0.011	20.669	0.017	0.017	0.000	0.000	0.000
85	B	113	ARG	1	0.878	0.925	22.298	0.187	0.187	0.000	0.000	0.000
86	B	114	ARG	1	0.762	0.845	25.621	0.143	0.143	0.000	0.000	0.000
87	B	115	MET	0	-0.073	-0.021	19.605	0.003	0.003	0.000	0.000	0.000
88	B	116	GLY	0	-0.004	0.008	24.790	0.007	0.007	0.000	0.000	0.000
89	B	117	LYS	1	0.752	0.894	21.003	0.186	0.186	0.000	0.000	0.000
90	B	118	THR	0	-0.006	-0.004	24.787	0.000	0.000	0.000	0.000	0.000
91	B	119	ARG	1	0.800	0.864	20.718	0.307	0.307	0.000	0.000	0.000
92	B	120	VAL	0	-0.008	-0.005	18.798	-0.016	-0.016	0.000	0.000	0.000
93	B	121	ILE	0	-0.034	-0.004	15.855	0.002	0.002	0.000	0.000	0.000
94	B	122	ALA	0	0.022	0.008	14.331	-0.048	-0.048	0.000	0.000	0.000
95	B	123	GLU	-1	-0.766	-0.822	10.573	-1.308	-1.308	0.000	0.000	0.000
96	B	124	THR	0	-0.040	-0.034	13.933	-0.005	-0.005	0.000	0.000	0.000
97	B	125	GLY	0	0.043	0.023	14.785	0.014	0.014	0.000	0.000	0.000
98	B	126	ALA	0	-0.013	-0.017	15.462	0.064	0.064	0.000	0.000	0.000
99	B	127	GLY	0	0.059	0.026	17.678	0.060	0.060	0.000	0.000	0.000
100	B	128	GLN	0	0.030	0.000	17.787	-0.036	-0.036	0.000	0.000	0.000
101	B	129	HIS	0	0.002	-0.001	14.265	0.062	0.062	0.000	0.000	0.000
102	B	130	GLY	0	0.059	0.036	16.863	0.018	0.018	0.000	0.000	0.000
103	B	131	VAL	0	-0.007	-0.015	19.012	0.038	0.038	0.000	0.000	0.000
104	B	132	ALA	0	0.006	0.018	19.062	0.032	0.032	0.000	0.000	0.000
105	B	133	THR	0	0.038	-0.002	17.926	0.016	0.016	0.000	0.000	0.000
106	B	134	ALA	0	0.054	0.021	20.453	0.028	0.028	0.000	0.000	0.000
107	B	135	THR	0	-0.059	-0.036	23.814	0.032	0.032	0.000	0.000	0.000
108	B	136	ALA	0	-0.005	0.000	22.662	0.024	0.024	0.000	0.000	0.000
109	B	137	CYS	0	-0.034	-0.018	22.600	0.012	0.012	0.000	0.000	0.000
110	B	138	ALA	0	0.005	0.007	25.459	0.020	0.020	0.000	0.000	0.000
111	B	139	LEU	0	-0.051	-0.018	28.073	0.015	0.015	0.000	0.000	0.000
112	B	140	LEU	0	0.007	0.005	25.591	0.014	0.014	0.000	0.000	0.000
113	B	141	GLY	0	0.001	0.024	29.064	0.010	0.010	0.000	0.000	0.000
114	B	142	LEU	0	-0.054	-0.027	24.166	0.008	0.008	0.000	0.000	0.000
115	B	143	ASP	-1	-0.876	-0.928	26.117	-0.205	-0.205	0.000	0.000	0.000
116	B	144	CYS	0	-0.038	-0.029	21.842	-0.033	-0.033	0.000	0.000	0.000
117	B	145	VAL	0	-0.005	0.000	21.111	0.021	0.021	0.000	0.000	0.000
118	B	146	ILE	0	-0.028	-0.012	18.052	-0.050	-0.050	0.000	0.000	0.000
119	B	147	TYR	0	-0.023	-0.034	15.747	0.042	0.042	0.000	0.000	0.000
120	B	148	MET	0	-0.028	-0.019	16.548	-0.066	-0.066	0.000	0.000	0.000
121	B	149	GLY	0	0.029	0.026	17.144	0.030	0.030	0.000	0.000	0.000
122	B	150	GLY	0	0.019	0.009	18.125	0.032	0.032	0.000	0.000	0.000
123	B	151	ILE	0	-0.003	-0.020	20.665	0.026	0.026	0.000	0.000	0.000
124	B	152	ASP	-1	-0.793	-0.897	16.580	-0.529	-0.529	0.000	0.000	0.000
125	B	153	THR	0	-0.030	-0.036	19.982	0.018	0.018	0.000	0.000	0.000
126	B	154	ALA	0	-0.030	-0.015	22.766	0.018	0.018	0.000	0.000	0.000
127	B	155	ARG	1	0.839	0.927	18.434	0.396	0.396	0.000	0.000	0.000
128	B	156	GLN	0	-0.004	-0.006	20.890	-0.005	-0.005	0.000	0.000	0.000
129	B	157	ALA	0	0.078	0.041	24.806	-0.014	-0.014	0.000	0.000	0.000
130	B	158	LEU	0	0.020	0.017	26.157	0.001	0.001	0.000	0.000	0.000
131	B	159	ASN	0	-0.023	-0.024	21.973	0.026	0.026	0.000	0.000	0.000
132	B	160	VAL	0	0.058	0.031	23.576	-0.009	-0.009	0.000	0.000	0.000
133	B	161	ALA	0	0.003	0.008	25.295	0.006	0.006	0.000	0.000	0.000
134	B	162	ARG	1	0.901	0.946	25.895	0.257	0.257	0.000	0.000	0.000
135	B	163	MET	0	-0.017	-0.002	20.953	-0.006	-0.006	0.000	0.000	0.000
136	B	164	ARG	1	0.855	0.906	25.427	0.251	0.251	0.000	0.000	0.000
137	B	165	LEU	0	-0.061	-0.024	28.501	0.013	0.013	0.000	0.000	0.000
138	B	166	LEU	0	-0.068	-0.028	25.904	0.010	0.010	0.000	0.000	0.000
139	B	167	GLY	0	0.018	0.017	28.745	-0.001	-0.001	0.000	0.000	0.000
140	B	168	ALA	0	-0.026	-0.005	23.884	-0.001	-0.001	0.000	0.000	0.000
141	B	169	GLU	-1	-0.763	-0.851	25.176	-0.235	-0.235	0.000	0.000	0.000
142	B	170	VAL	0	-0.083	-0.058	21.967	-0.034	-0.034	0.000	0.000	0.000
143	B	171	VAL	0	0.038	0.021	20.443	0.028	0.028	0.000	0.000	0.000
144	B	172	ALA	0	0.022	0.012	20.404	-0.045	-0.045	0.000	0.000	0.000
145	B	173	VAL	0	-0.004	0.004	16.547	0.036	0.036	0.000	0.000	0.000
146	B	174	GLN	0	0.037	0.001	19.706	-0.006	-0.006	0.000	0.000	0.000
147	B	175	THR	0	0.007	0.016	16.727	0.029	0.029	0.000	0.000	0.000
148	B	176	GLY	0	0.023	0.012	16.026	-0.035	-0.035	0.000	0.000	0.000
149	B	177	SER	0	-0.065	-0.071	14.447	0.017	0.017	0.000	0.000	0.000
150	B	178	LYS	1	0.839	0.940	16.498	0.284	0.284	0.000	0.000	0.000
151	B	179	THR	0	0.012	-0.005	14.665	0.011	0.011	0.000	0.000	0.000
152	B	180	LEU	0	0.015	-0.003	10.620	-0.058	-0.058	0.000	0.000	0.000
153	B	181	LYS	1	0.919	0.954	8.911	0.744	0.744	0.000	0.000	0.000
154	B	182	ASP	-1	-0.770	-0.860	10.603	-0.597	-0.597	0.000	0.000	0.000
155	B	183	ALA	0	-0.013	-0.006	13.309	0.013	0.013	0.000	0.000	0.000
156	B	184	ILE	0	0.017	0.015	7.375	0.069	0.069	0.000	0.000	0.000
157	B	185	ASN	0	0.014	0.010	8.288	-0.125	-0.125	0.000	0.000	0.000
158	B	186	GLU	-1	-0.843	-0.904	10.840	-0.317	-0.317	0.000	0.000	0.000
159	B	187	ALA	0	0.018	0.014	12.689	0.067	0.067	0.000	0.000	0.000
160	B	188	PHE	0	-0.006	-0.018	6.315	-0.008	-0.008	0.000	0.000	0.000
161	B	189	ARG	1	0.849	0.905	11.995	0.446	0.446	0.000	0.000	0.000
162	B	190	ASP	-1	-0.748	-0.796	14.303	-0.295	-0.295	0.000	0.000	0.000
163	B	191	TRP	0	0.037	0.002	10.963	0.000	0.000	0.000	0.000	0.000
164	B	192	VAL	0	-0.005	-0.009	12.772	0.049	0.049	0.000	0.000	0.000
165	B	193	ALA	0	-0.047	-0.018	15.815	0.047	0.047	0.000	0.000	0.000
166	B	194	ASN	0	-0.039	-0.031	19.036	0.055	0.055	0.000	0.000	0.000
167	B	195	ALA	0	0.012	0.017	18.004	0.000	0.000	0.000	0.000	0.000
168	B	196	ASP	-1	-0.924	-0.960	19.757	-0.114	-0.114	0.000	0.000	0.000
169	B	197	ASN	0	0.032	0.022	23.160	-0.017	-0.017	0.000	0.000	0.000
170	B	198	THR	0	-0.017	-0.016	18.492	-0.013	-0.013	0.000	0.000	0.000
171	B	199	TYR	0	0.025	0.005	16.147	0.014	0.014	0.000	0.000	0.000
172	B	200	TYR	0	-0.052	-0.056	9.677	-0.127	-0.127	0.000	0.000	0.000
173	B	201	CYS	0	-0.044	-0.008	14.374	-0.014	-0.014	0.000	0.000	0.000
174	B	202	PHE	0	0.076	0.051	10.304	-0.078	-0.078	0.000	0.000	0.000
175	B	203	GLY	0	0.068	0.006	11.036	0.159	0.159	0.000	0.000	0.000
176	B	204	THR	0	-0.096	-0.073	9.627	0.015	0.015	0.000	0.000	0.000
177	B	205	ALA	0	-0.016	-0.023	8.362	-0.106	-0.106	0.000	0.000	0.000
178	B	206	ALA	0	-0.027	-0.014	5.610	-0.521	-0.521	0.000	0.000	0.000
179	B	207	GLY	0	0.036	0.043	5.558	-0.287	-0.287	0.000	0.000	0.000
180	B	208	PRO	0	-0.013	-0.016	4.600	-0.778	-0.613	-0.001	-0.007	-0.156
181	B	209	HIS	0	0.005	0.003	5.487	0.880	0.880	0.000	0.000	0.000
182	B	210	PRO	0	-0.010	-0.005	8.157	0.254	0.254	0.000	0.000	0.000
183	B	211	PHE	0	0.025	0.027	9.428	0.165	0.165	0.000	0.000	0.000
184	B	212	PRO	0	0.044	0.010	10.964	0.011	0.011	0.000	0.000	0.000
185	B	213	THR	0	-0.018	-0.017	13.563	0.012	0.012	0.000	0.000	0.000
186	B	214	MET	0	0.043	0.042	16.310	-0.007	-0.007	0.000	0.000	0.000
187	B	215	VAL	0	0.006	0.013	13.314	0.004	0.004	0.000	0.000	0.000
188	B	216	ARG	1	0.948	0.960	16.683	0.055	0.055	0.000	0.000	0.000
189	B	217	ASP	-1	-0.752	-0.819	18.888	-0.085	-0.085	0.000	0.000	0.000
190	B	218	PHE	0	0.025	0.007	17.971	0.007	0.007	0.000	0.000	0.000
191	B	219	GLN	0	-0.036	-0.020	18.889	0.016	0.016	0.000	0.000	0.000
192	B	220	ARG	1	0.813	0.904	22.671	0.088	0.088	0.000	0.000	0.000
193	B	221	ILE	0	0.065	0.031	25.255	0.012	0.012	0.000	0.000	0.000
194	B	222	ILE	0	-0.034	0.000	23.459	0.007	0.007	0.000	0.000	0.000
195	B	223	GLY	0	0.033	0.013	27.733	0.009	0.009	0.000	0.000	0.000
196	B	224	MET	0	-0.042	-0.011	29.493	0.005	0.005	0.000	0.000	0.000
197	B	225	GLU	-1	-0.715	-0.831	28.913	-0.135	-0.135	0.000	0.000	0.000
198	B	226	ALA	0	0.004	0.002	32.025	0.006	0.006	0.000	0.000	0.000
199	B	227	ARG	1	0.838	0.890	33.842	0.052	0.052	0.000	0.000	0.000
200	B	228	VAL	0	0.007	0.017	35.750	0.006	0.006	0.000	0.000	0.000
201	B	229	GLN	0	-0.001	-0.015	34.130	0.003	0.003	0.000	0.000	0.000
202	B	230	ILE	0	-0.007	-0.006	37.787	0.004	0.004	0.000	0.000	0.000
203	B	231	GLN	0	-0.048	-0.029	39.572	0.007	0.007	0.000	0.000	0.000
204	B	232	GLY	0	-0.007	0.007	41.497	0.003	0.003	0.000	0.000	0.000
205	B	233	GLN	0	-0.061	-0.042	39.238	-0.002	-0.002	0.000	0.000	0.000
206	B	234	ALA	0	-0.033	-0.026	42.701	0.002	0.002	0.000	0.000	0.000
207	B	235	GLY	0	-0.025	0.004	44.473	0.003	0.003	0.000	0.000	0.000
208	B	236	ARG	1	0.771	0.875	44.561	0.030	0.030	0.000	0.000	0.000
209	B	237	LEU	0	0.053	0.028	40.185	-0.003	-0.003	0.000	0.000	0.000
210	B	238	PRO	0	-0.035	-0.010	37.808	0.002	0.002	0.000	0.000	0.000
211	B	239	ASP	-1	-0.772	-0.877	40.986	-0.019	-0.019	0.000	0.000	0.000
212	B	240	ALA	0	-0.015	-0.006	37.246	0.004	0.004	0.000	0.000	0.000
213	B	241	VAL	0	0.011	0.015	32.018	-0.005	-0.005	0.000	0.000	0.000
214	B	242	VAL	0	-0.016	-0.001	32.065	0.005	0.005	0.000	0.000	0.000
215	B	243	ALA	0	0.008	0.002	26.880	-0.010	-0.010	0.000	0.000	0.000
216	B	244	CYS	0	-0.033	0.006	25.449	0.013	0.013	0.000	0.000	0.000
217	B	245	VAL	0	0.033	0.007	23.523	-0.010	-0.010	0.000	0.000	0.000
218	B	246	GLY	0	0.002	0.000	21.531	0.004	0.004	0.000	0.000	0.000
219	B	247	GLY	0	0.033	0.020	19.962	-0.004	-0.004	0.000	0.000	0.000
220	B	248	GLY	0	0.004	0.005	18.749	-0.021	-0.021	0.000	0.000	0.000
221	B	249	SER	0	-0.089	-0.050	17.493	0.005	0.005	0.000	0.000	0.000
222	B	250	ASN	0	-0.033	-0.033	18.878	-0.027	-0.027	0.000	0.000	0.000
223	B	251	ALA	0	0.049	0.051	21.319	0.005	0.005	0.000	0.000	0.000
224	B	252	ILE	0	0.013	-0.003	22.677	0.003	0.003	0.000	0.000	0.000
225	B	253	GLY	0	-0.032	-0.016	23.969	0.005	0.005	0.000	0.000	0.000
226	B	254	ILE	0	-0.008	-0.004	24.968	0.002	0.002	0.000	0.000	0.000
227	B	255	PHE	0	0.034	-0.002	28.218	0.004	0.004	0.000	0.000	0.000
228	B	256	HIS	0	0.031	0.027	27.455	-0.003	-0.003	0.000	0.000	0.000
229	B	257	ALA	0	0.033	0.010	29.517	0.006	0.006	0.000	0.000	0.000
230	B	258	PHE	0	0.025	0.015	32.249	0.001	0.001	0.000	0.000	0.000
231	B	259	LEU	0	-0.032	-0.008	29.974	0.006	0.006	0.000	0.000	0.000
232	B	260	ASP	-1	-0.880	-0.931	34.336	-0.019	-0.019	0.000	0.000	0.000
233	B	261	ASP	-1	-0.781	-0.854	37.460	-0.036	-0.036	0.000	0.000	0.000
234	B	262	PRO	0	-0.027	-0.028	39.551	0.001	0.001	0.000	0.000	0.000
235	B	263	GLY	0	-0.012	0.000	41.297	0.002	0.002	0.000	0.000	0.000
236	B	264	VAL	0	-0.050	-0.002	36.783	0.000	0.000	0.000	0.000	0.000
237	B	265	ARG	1	0.928	0.947	37.899	0.016	0.016	0.000	0.000	0.000
238	B	266	LEU	0	-0.012	-0.002	32.410	-0.005	-0.005	0.000	0.000	0.000
239	B	267	VAL	0	0.013	0.004	33.108	0.006	0.006	0.000	0.000	0.000
240	B	268	GLY	0	0.030	0.013	29.045	-0.008	-0.008	0.000	0.000	0.000
241	B	269	PHE	0	0.004	0.003	29.669	0.007	0.007	0.000	0.000	0.000
242	B	270	GLU	-1	-0.938	-0.979	27.255	0.030	0.030	0.000	0.000	0.000
243	B	271	ALA	0	0.008	-0.007	25.636	0.000	0.000	0.000	0.000	0.000
244	B	272	ALA	0	-0.027	-0.016	27.253	0.009	0.009	0.000	0.000	0.000
245	B	273	GLY	0	0.050	0.048	29.769	0.005	0.005	0.000	0.000	0.000
246	B	274	ASP	-1	-1.048	-1.030	31.157	0.027	0.027	0.000	0.000	0.000
247	B	335	ARG	1	0.803	0.881	33.570	0.015	0.015	0.000	0.000	0.000
248	B	336	VAL	0	-0.070	-0.044	29.795	-0.006	-0.006	0.000	0.000	0.000
249	B	337	ASP	-1	-0.840	-0.905	33.089	0.010	0.010	0.000	0.000	0.000
250	B	338	TYR	0	-0.037	-0.020	26.727	-0.005	-0.005	0.000	0.000	0.000
251	B	339	ARG	1	0.764	0.851	31.593	0.002	0.002	0.000	0.000	0.000
252	B	340	PRO	0	0.044	0.030	31.475	-0.004	-0.004	0.000	0.000	0.000
253	B	341	ILE	0	-0.072	-0.034	31.304	-0.005	-0.005	0.000	0.000	0.000
254	B	342	THR	0	0.002	-0.020	31.301	0.002	0.002	0.000	0.000	0.000
255	B	343	ASP	-1	-0.826	-0.930	29.087	0.006	0.006	0.000	0.000	0.000
256	B	344	SER	0	0.015	-0.003	31.749	-0.006	-0.006	0.000	0.000	0.000
257	B	345	GLU	-1	-0.772	-0.837	35.086	-0.003	-0.003	0.000	0.000	0.000
258	B	346	ALA	0	0.013	0.010	30.587	-0.005	-0.005	0.000	0.000	0.000
259	B	347	MET	0	-0.014	0.002	31.241	-0.009	-0.009	0.000	0.000	0.000
260	B	348	ASP	-1	-0.867	-0.939	33.737	-0.020	-0.020	0.000	0.000	0.000
261	B	349	ALA	0	-0.055	-0.022	34.401	-0.003	-0.003	0.000	0.000	0.000
262	B	350	PHE	0	0.010	0.000	28.728	-0.005	-0.005	0.000	0.000	0.000
263	B	351	GLY	0	0.014	0.002	33.808	-0.005	-0.005	0.000	0.000	0.000
264	B	352	LEU	0	-0.037	-0.028	37.031	-0.002	-0.002	0.000	0.000	0.000
265	B	353	LEU	0	0.015	0.008	32.982	-0.001	-0.001	0.000	0.000	0.000
266	B	354	CYS	0	-0.049	-0.010	34.763	-0.004	-0.004	0.000	0.000	0.000
267	B	355	ARG	1	0.935	0.965	37.175	0.031	0.031	0.000	0.000	0.000
268	B	356	MET	0	-0.076	-0.009	40.191	0.002	0.002	0.000	0.000	0.000
269	B	357	GLU	-1	-0.753	-0.880	37.697	-0.051	-0.051	0.000	0.000	0.000
270	B	358	GLY	0	-0.008	0.019	38.184	-0.004	-0.004	0.000	0.000	0.000
271	B	359	ILE	0	-0.062	-0.024	32.268	-0.006	-0.006	0.000	0.000	0.000
272	B	360	ILE	0	0.037	0.003	30.008	0.006	0.006	0.000	0.000	0.000
273	B	361	PRO	0	-0.033	-0.001	29.246	-0.010	-0.010	0.000	0.000	0.000
274	B	362	ALA	0	0.029	0.020	24.182	0.000	0.000	0.000	0.000	0.000
275	B	363	ILE	0	0.041	-0.015	25.725	0.007	0.007	0.000	0.000	0.000
276	B	364	GLU	-1	-0.835	-0.896	21.710	-0.102	-0.102	0.000	0.000	0.000
277	B	365	SER	0	0.029	-0.014	25.058	0.007	0.007	0.000	0.000	0.000
278	B	366	ALA	0	-0.034	-0.009	27.818	0.005	0.005	0.000	0.000	0.000
279	B	367	HIS	0	0.024	-0.005	27.695	0.011	0.011	0.000	0.000	0.000
280	B	368	ALA	0	-0.003	0.009	28.969	0.005	0.005	0.000	0.000	0.000
281	B	369	VAL	0	-0.001	-0.005	30.859	0.002	0.002	0.000	0.000	0.000
282	B	370	ALA	0	0.025	0.005	33.465	0.003	0.003	0.000	0.000	0.000
283	B	371	GLY	0	0.034	0.001	33.759	0.003	0.003	0.000	0.000	0.000
284	B	372	ALA	0	-0.014	-0.014	34.972	0.002	0.002	0.000	0.000	0.000
285	B	373	LEU	0	-0.037	-0.015	36.762	0.001	0.001	0.000	0.000	0.000
286	B	374	LYS	1	0.854	0.916	37.012	0.003	0.003	0.000	0.000	0.000
287	B	375	LEU	0	0.028	0.016	37.104	0.001	0.001	0.000	0.000	0.000
288	B	376	GLY	0	0.033	0.000	40.235	0.000	0.000	0.000	0.000	0.000
289	B	377	VAL	0	-0.071	-0.038	42.596	0.001	0.001	0.000	0.000	0.000
290	B	378	GLU	-1	-0.887	-0.904	41.345	-0.002	-0.002	0.000	0.000	0.000
291	B	379	LEU	0	-0.052	-0.029	41.744	0.001	0.001	0.000	0.000	0.000
292	B	380	GLY	0	0.014	0.019	45.562	0.000	0.000	0.000	0.000	0.000
293	B	381	ARG	1	0.922	0.948	47.302	0.018	0.018	0.000	0.000	0.000
294	B	382	GLY	0	-0.017	0.004	48.418	0.001	0.001	0.000	0.000	0.000
295	B	383	ALA	0	0.006	0.022	44.295	-0.001	-0.001	0.000	0.000	0.000
296	B	384	VAL	0	-0.042	-0.015	41.035	-0.002	-0.002	0.000	0.000	0.000
297	B	385	ILE	0	0.022	0.012	36.965	0.001	0.001	0.000	0.000	0.000
298	B	386	VAL	0	0.018	0.015	33.412	-0.003	-0.003	0.000	0.000	0.000
299	B	387	VAL	0	0.007	-0.011	31.656	0.004	0.004	0.000	0.000	0.000
300	B	388	ASN	0	-0.041	-0.024	25.671	-0.010	-0.010	0.000	0.000	0.000
301	B	389	LEU	0	-0.035	-0.005	28.501	0.006	0.006	0.000	0.000	0.000
302	B	390	SER	0	-0.030	-0.030	23.138	-0.008	-0.008	0.000	0.000	0.000
303	B	391	GLY	0	0.066	0.051	21.595	0.013	0.013	0.000	0.000	0.000
304	B	392	ARG	1	0.810	0.865	20.367	0.222	0.222	0.000	0.000	0.000
305	B	393	GLY	0	0.061	0.036	23.666	0.010	0.010	0.000	0.000	0.000
306	B	394	ASP	-1	-0.889	-0.928	23.441	-0.171	-0.171	0.000	0.000	0.000
307	B	395	LYS	1	0.823	0.875	20.073	0.100	0.100	0.000	0.000	0.000
308	B	396	ASP	-1	-0.749	-0.851	23.660	-0.060	-0.060	0.000	0.000	0.000
309	B	397	VAL	0	0.001	0.011	26.187	0.010	0.010	0.000	0.000	0.000
310	B	398	GLU	-1	-0.848	-0.920	24.853	-0.081	-0.081	0.000	0.000	0.000
311	B	399	THR	0	-0.032	-0.022	25.586	0.008	0.008	0.000	0.000	0.000
312	B	400	ALA	0	0.037	0.010	28.454	0.008	0.008	0.000	0.000	0.000
313	B	401	ALA	0	-0.039	-0.015	31.517	0.004	0.004	0.000	0.000	0.000
314	B	402	LYS	1	0.918	0.954	28.759	0.023	0.023	0.000	0.000	0.000
315	B	403	TRP	0	0.013	0.022	32.184	0.004	0.004	0.000	0.000	0.000
316	B	404	PHE	0	-0.085	-0.034	34.011	0.002	0.002	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:29:TYR)