FMO DATABASE

FMODB ID: ZVJYN

Calculation Name: 1YBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q45871

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4078113.079636
FMO2-HF: Nuclear repulsion	3964582.20617
FMO2-HF: Total energy	-113530.873466
FMO2-MP2: Total energy	-113868.618774

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:10:SER)

Summations of interaction energy for fragment #1(A:10: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.
-7.883	-1.701	0.031	-3.137	-3.076	0.01

Interaction energy analysis for fragmet #1(A:10:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.023

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	12	ASN	0	0.027	0.021	3.265	-5.261	-0.517	-0.002	-2.523	-2.219	0.007
4	A	13	ASP	-1	-0.857	-0.929	4.941	0.744	0.820	-0.001	-0.015	-0.060	0.000
5	A	14	LYS	1	0.835	0.943	3.274	-2.996	-1.734	0.035	-0.593	-0.704	0.003
6	A	15	ILE	0	0.003	-0.004	7.759	0.072	0.072	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.012	-0.009	8.719	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.014	0.028	11.435	0.078	0.078	0.000	0.000	0.000	0.000
9	A	18	ILE	0	-0.008	-0.021	13.087	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.040	0.039	15.341	0.019	0.019	0.000	0.000	0.000	0.000
11	A	20	CYS	0	-0.019	-0.002	17.433	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.921	0.954	17.439	0.026	0.026	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.084	-0.049	20.055	0.005	0.005	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.846	-0.932	22.743	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	24	THR	0	0.018	0.014	20.222	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	ASN	0	-0.088	-0.035	21.348	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.063	-0.023	23.100	0.002	0.002	0.000	0.000	0.000	0.000
18	A	27	PHE	0	0.025	-0.003	17.898	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.013	-0.020	17.391	0.008	0.008	0.000	0.000	0.000	0.000
20	A	29	TYR	0	0.010	0.013	20.190	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	30	GLN	0	-0.016	-0.014	21.775	0.007	0.007	0.000	0.000	0.000	0.000
22	A	31	VAL	0	0.051	0.026	23.814	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.017	-0.001	27.249	0.001	0.001	0.000	0.000	0.000	0.000
24	A	33	GLY	0	0.023	0.017	26.599	0.001	0.001	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.069	-0.025	27.141	0.001	0.001	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.012	-0.005	21.365	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.072	-0.028	24.421	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.028	-0.013	22.062	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.014	-0.011	24.125	0.006	0.006	0.000	0.000	0.000	0.000
30	A	39	GLN	0	0.029	0.015	24.254	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.034	0.020	19.437	0.009	0.009	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.098	-0.081	22.473	0.006	0.006	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.839	0.929	20.215	0.064	0.064	0.000	0.000	0.000	0.000
34	A	43	ASN	0	0.025	0.004	21.123	0.004	0.004	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.035	0.004	19.510	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.007	0.018	20.258	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.768	-0.874	19.543	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.815	0.914	15.786	0.073	0.073	0.000	0.000	0.000	0.000
39	A	48	TRP	0	-0.023	-0.024	14.038	0.030	0.030	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.858	0.927	10.921	-0.128	-0.128	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.010	0.008	7.441	0.010	0.010	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.007	0.000	8.655	0.176	0.176	0.000	0.000	0.000	0.000
43	A	52	TYR	0	-0.031	-0.020	6.259	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.801	-0.895	8.385	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.018	-0.020	8.635	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.093	-0.043	10.042	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.829	0.934	13.456	0.037	0.037	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.000	0.015	10.013	0.007	0.007	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.034	-0.015	10.859	0.013	0.013	0.000	0.000	0.000	0.000
50	A	59	TYR	0	-0.008	-0.017	4.881	-0.062	0.038	-0.001	-0.006	-0.093	0.000
51	A	60	LYS	1	0.826	0.907	10.946	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	61	ILE	0	0.008	0.000	12.227	0.019	0.019	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.929	0.968	14.226	0.002	0.002	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.047	0.039	16.036	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.070	-0.037	16.237	0.015	0.015	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.812	-0.914	19.116	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	66	ILE	0	0.005	0.004	22.596	0.003	0.003	0.000	0.000	0.000	0.000
58	A	67	HIS	0	-0.035	0.005	25.074	0.002	0.002	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.014	-0.024	26.630	0.002	0.002	0.000	0.000	0.000	0.000
60	A	69	THR	0	-0.057	-0.013	24.634	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	70	ASN	0	0.020	0.007	19.448	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.005	0.018	21.403	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.011	-0.006	16.994	0.000	0.000	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.023	0.027	17.525	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.040	-0.035	19.185	0.004	0.004	0.000	0.000	0.000	0.000
66	A	75	TRP	0	0.012	-0.005	21.904	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.019	0.030	23.703	0.000	0.000	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.006	0.043	26.755	0.001	0.001	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.020	-0.028	28.481	0.000	0.000	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.024	-0.026	29.910	0.000	0.000	0.000	0.000	0.000	0.000
71	A	80	HIS	0	0.045	0.025	27.982	0.000	0.000	0.000	0.000	0.000	0.000
72	A	81	ASN	0	0.010	-0.007	27.465	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.011	0.004	22.008	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.002	-0.014	24.268	0.000	0.000	0.000	0.000	0.000	0.000
75	A	84	THR	0	0.001	-0.025	21.414	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.035	-0.010	22.981	0.001	0.001	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.058	0.019	22.809	0.001	0.001	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.840	-0.894	17.973	0.006	0.006	0.000	0.000	0.000	0.000
79	A	88	SER	0	0.001	-0.006	21.253	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	ASN	0	0.007	0.022	17.064	0.006	0.006	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.044	0.036	19.570	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.788	-0.910	19.550	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.066	-0.046	19.651	0.000	0.000	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.003	-0.006	18.870	0.000	0.000	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.036	-0.029	12.793	0.004	0.004	0.000	0.000	0.000	0.000
86	A	95	TRP	0	-0.007	-0.011	13.736	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.019	0.008	12.279	0.004	0.004	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.003	-0.004	8.264	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	98	LEU	0	0.002	0.004	9.933	0.004	0.004	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.924	0.974	7.800	0.040	0.040	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.846	-0.917	11.051	0.038	0.038	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.001	-0.014	10.328	0.002	0.002	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.046	0.025	13.767	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	103	ASN	0	0.010	0.020	15.584	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	104	ASN	0	-0.027	-0.016	12.372	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.011	-0.021	13.728	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.012	0.000	7.233	0.016	0.016	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.049	0.034	13.232	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.008	-0.004	13.594	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	109	ALA	0	0.031	0.022	15.575	0.005	0.005	0.000	0.000	0.000	0.000
101	A	110	SER	0	0.018	0.012	16.573	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.007	-0.007	15.632	0.000	0.000	0.000	0.000	0.000	0.000
103	A	112	LYS	1	0.864	0.933	18.009	0.020	0.020	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.002	-0.013	21.632	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	PRO	0	0.050	0.031	19.014	0.000	0.000	0.000	0.000	0.000	0.000
106	A	115	ASN	0	-0.027	-0.007	20.649	0.001	0.001	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.086	-0.030	22.860	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.009	-0.011	19.479	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.007	0.005	17.477	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	TYR	0	0.007	-0.008	20.857	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.015	0.004	22.455	0.000	0.000	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.801	-0.872	24.233	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	122	THR	0	0.046	-0.006	25.876	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.023	0.004	28.370	0.000	0.000	0.000	0.000	0.000	0.000
115	A	124	ALA	0	-0.021	-0.014	30.932	0.000	0.000	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.869	0.945	28.063	0.025	0.025	0.000	0.000	0.000	0.000
117	A	126	ASN	0	0.052	0.025	26.402	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.032	0.026	20.737	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.796	0.873	24.724	0.022	0.022	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.011	0.003	21.805	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.018	-0.025	24.412	0.002	0.002	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.046	0.030	24.511	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.012	0.011	20.443	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	133	ASN	0	0.029	0.025	24.208	0.001	0.001	0.000	0.000	0.000	0.000
125	A	134	ASN	0	0.025	0.003	23.947	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	135	SER	0	-0.036	-0.016	25.109	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.036	-0.010	22.134	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	137	TYR	0	0.016	0.010	21.875	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.022	0.012	20.747	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.799	0.912	17.583	0.002	0.002	0.000	0.000	0.000	0.000
131	A	140	PHE	0	-0.007	-0.012	15.146	0.002	0.002	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.019	0.013	13.759	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.029	-0.013	9.333	0.005	0.005	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.873	-0.946	9.665	-0.248	-0.248	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.868	-0.940	7.922	-0.465	-0.465	0.000	0.000	0.000	0.000
136	A	145	TYR	0	0.005	-0.025	9.655	0.079	0.079	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.028	0.033	12.497	0.048	0.048	0.000	0.000	0.000	0.000
138	A	147	ILE	0	-0.012	0.000	9.389	0.026	0.026	0.000	0.000	0.000	0.000
139	A	148	SER	0	0.009	-0.006	13.596	0.050	0.050	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.812	-0.912	15.672	-0.076	-0.076	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.032	-0.007	16.655	0.022	0.022	0.000	0.000	0.000	0.000
142	A	151	ASN	0	0.036	0.025	16.680	0.030	0.030	0.000	0.000	0.000	0.000
143	A	152	ASN	0	-0.064	-0.042	18.774	0.009	0.009	0.000	0.000	0.000	0.000
144	A	153	PHE	0	-0.002	0.027	21.954	0.004	0.004	0.000	0.000	0.000	0.000
145	A	154	THR	0	-0.047	-0.034	23.611	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	CYS	0	-0.055	-0.015	25.134	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.915	0.968	27.199	0.017	0.017	0.000	0.000	0.000	0.000
148	A	157	ILE	0	0.023	0.010	24.443	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	SER	0	0.000	-0.003	27.643	0.002	0.002	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.020	0.039	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	ILE	0	0.031	-0.004	26.599	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.041	-0.007	29.463	0.000	0.000	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.828	-0.937	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.014	0.012	29.775	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.049	-0.018	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.825	0.926	34.808	0.003	0.003	0.000	0.000	0.000	0.000
157	A	166	VAL	0	-0.019	-0.004	31.790	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	167	VAL	0	0.028	0.018	28.064	0.002	0.002	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.025	-0.005	31.128	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.002	-0.015	33.080	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.066	-0.022	34.438	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.790	-0.914	38.070	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	VAL	0	0.005	0.007	38.246	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.016	-0.014	38.345	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.013	0.023	39.468	0.002	0.002	0.000	0.000	0.000	0.000
166	A	175	LEU	0	0.015	-0.006	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.036	-0.028	33.889	0.002	0.002	0.000	0.000	0.000	0.000
168	A	177	VAL	0	0.027	0.016	29.939	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	ASN	0	-0.003	0.001	33.319	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	LEU	0	0.034	0.038	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.018	-0.010	35.094	0.001	0.001	0.000	0.000	0.000	0.000
172	A	181	THR	0	0.019	0.003	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	TRP	0	0.010	0.012	33.733	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.840	-0.937	37.336	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	TYR	0	-0.023	-0.017	37.322	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.072	0.057	37.896	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.930	0.937	35.185	0.003	0.003	0.000	0.000	0.000	0.000
178	A	187	ASN	0	0.009	0.011	33.883	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	GLN	0	0.031	0.019	33.311	0.000	0.000	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.849	0.942	30.583	0.007	0.007	0.000	0.000	0.000	0.000
181	A	190	TRP	0	-0.011	-0.021	26.326	0.004	0.004	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.007	-0.004	24.726	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	ILE	0	0.005	0.012	19.225	0.006	0.006	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.904	0.960	20.226	0.004	0.004	0.000	0.000	0.000	0.000
185	A	194	TYR	0	0.007	0.001	10.054	0.003	0.003	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.033	-0.024	16.075	0.015	0.015	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.834	-0.940	13.046	-0.066	-0.066	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.913	-0.944	12.558	0.079	0.079	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.816	0.885	14.047	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.051	0.000	9.608	0.027	0.027	0.000	0.000	0.000	0.000
191	A	200	ALA	0	-0.003	0.003	11.687	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	TYR	0	0.013	0.004	13.189	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	202	GLN	0	0.035	0.022	17.264	0.014	0.014	0.000	0.000	0.000	0.000
194	A	203	PHE	0	0.037	0.016	20.535	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.032	0.004	23.211	0.005	0.005	0.000	0.000	0.000	0.000
196	A	205	ASN	0	0.012	0.002	26.853	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	206	THR	0	-0.027	-0.025	30.113	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.077	-0.034	32.133	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.025	-0.008	33.073	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.044	-0.008	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	ASN	0	0.000	-0.040	28.959	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.016	0.027	29.865	0.003	0.003	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.035	0.008	24.877	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.007	0.018	24.010	0.003	0.003	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.014	0.005	24.869	0.003	0.003	0.000	0.000	0.000	0.000
206	A	215	TRP	0	0.036	0.013	23.188	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.059	-0.040	26.732	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	PHE	0	0.046	0.016	26.659	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	SER	0	-0.056	-0.023	29.305	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.044	-0.027	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.048	0.037	32.328	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	221	ASN	0	0.018	0.018	29.441	0.005	0.005	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.007	-0.003	30.009	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.014	0.017	27.324	0.003	0.003	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.901	0.954	29.844	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	225	VAL	0	-0.002	0.004	29.566	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	SER	0	-0.071	-0.052	28.766	0.002	0.002	0.000	0.000	0.000	0.000
218	A	227	SER	0	-0.014	-0.026	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	228	SER	0	0.027	0.031	24.863	0.004	0.004	0.000	0.000	0.000	0.000
220	A	229	ASN	0	-0.030	-0.001	27.816	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	230	ASP	-1	-0.832	-0.920	25.986	0.053	0.053	0.000	0.000	0.000	0.000
222	A	231	DGN	0	0.002	0.009	19.972	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	232	ASN	0	-0.025	-0.030	21.085	0.018	0.018	0.000	0.000	0.000	0.000
224	A	233	ASN	0	0.009	0.022	22.912	0.010	0.010	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.762	-0.881	18.714	0.105	0.105	0.000	0.000	0.000	0.000
226	A	235	ALA	0	-0.037	-0.013	20.544	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	236	GLN	0	-0.101	-0.064	22.996	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	237	TYR	0	-0.010	0.009	17.693	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	238	TRP	0	-0.006	-0.020	17.957	0.008	0.008	0.000	0.000	0.000	0.000
230	A	239	LEU	0	0.010	0.013	11.877	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.006	0.001	14.313	0.008	0.008	0.000	0.000	0.000	0.000
232	A	241	ASN	0	0.014	0.007	13.129	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.034	0.029	13.304	0.016	0.016	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.023	-0.018	16.225	0.003	0.003	0.000	0.000	0.000	0.000
235	A	244	SER	0	-0.045	-0.032	17.331	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.893	-0.939	18.767	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.063	-0.040	21.010	0.004	0.004	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.920	-0.952	21.730	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.836	-0.914	21.688	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	249	THR	0	-0.021	-0.018	21.836	0.006	0.006	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.016	0.008	17.104	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	251	THR	0	0.011	0.014	17.677	0.008	0.008	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.012	-0.006	18.133	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	253	THR	0	0.032	0.024	16.406	0.008	0.008	0.000	0.000	0.000	0.000
245	A	254	ASN	0	-0.027	-0.026	17.973	0.006	0.006	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.017	0.002	14.217	0.005	0.005	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.859	0.951	17.495	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.826	-0.910	19.587	0.075	0.075	0.000	0.000	0.000	0.000
249	A	258	THR	0	0.020	0.019	14.328	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.060	-0.044	17.553	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.847	0.936	20.134	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.027	0.001	20.948	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.024	-0.011	22.334	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.778	-0.884	24.520	0.008	0.008	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.016	0.000	27.521	0.001	0.001	0.000	0.000	0.000	0.000
256	A	265	TYR	0	0.017	0.012	30.784	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.022	0.007	33.432	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	GLY	0	-0.001	-0.003	32.936	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	GLN	0	-0.055	-0.020	33.873	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.062	0.007	34.936	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.006	0.015	37.234	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	ASN	0	0.027	0.013	38.869	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLY	0	-0.013	-0.007	38.850	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.054	-0.025	35.164	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.003	-0.003	34.582	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	ILE	0	0.003	0.001	28.565	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	276	GLN	0	-0.061	-0.039	29.662	0.003	0.003	0.000	0.000	0.000	0.000
268	A	277	VAL	0	0.008	0.001	24.519	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	278	PHE	0	-0.018	-0.019	25.585	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	ASN	0	-0.014	0.000	24.667	0.004	0.004	0.000	0.000	0.000	0.000
271	A	280	TYR	0	-0.019	-0.023	16.961	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	281	HIS	0	0.000	-0.004	21.950	0.004	0.004	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.006	0.019	22.144	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.871	-0.934	22.801	0.004	0.004	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.814	-0.921	25.795	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	285	ASN	0	-0.088	-0.055	27.881	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.036	-0.035	23.680	0.001	0.001	0.000	0.000	0.000	0.000
278	A	287	LYS	1	0.821	0.924	22.851	0.005	0.005	0.000	0.000	0.000	0.000
279	A	288	TRP	0	-0.022	-0.030	23.022	0.002	0.002	0.000	0.000	0.000	0.000
280	A	289	ASN	0	-0.072	-0.053	23.525	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	290	ILE	0	-0.012	-0.008	20.493	0.004	0.004	0.000	0.000	0.000	0.000
282	A	291	ARG	1	0.915	0.957	24.228	0.014	0.014	0.000	0.000	0.000	0.000
283	A	292	ASN	0	0.039	0.008	26.590	0.001	0.001	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.026	-0.006	28.971	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:10:SER)