FMO DATABASE

FMODB ID: 53Z1Z

Calculation Name: 2YKH-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YKH

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGL5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3269950.517795
FMO2-HF: Nuclear repulsion	3169526.742278
FMO2-HF: Total energy	-100423.775517
FMO2-MP2: Total energy	-100714.74367

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:1:ACE )

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

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.
0.355	2.723	1.128	-1.814	-1.683	-0.006

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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	3	THR	0	-0.032	-0.014	3.862	-0.020	1.556	-0.005	-0.809	-0.763	-0.002
4	A	4	LEU	0	0.061	0.034	5.896	-0.102	-0.102	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.011	-0.003	8.082	0.036	0.036	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.849	-0.917	2.365	0.610	1.282	1.133	-0.987	-0.818	-0.004
7	A	7	LEU	0	-0.032	-0.013	4.499	-0.097	0.023	0.000	-0.018	-0.102	0.000
8	A	8	LEU	0	-0.012	-0.010	6.010	0.160	0.160	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.004	-0.002	6.873	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.972	-0.982	5.256	0.266	0.266	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.038	-0.012	7.024	0.105	0.105	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.016	-0.015	10.102	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.007	0.011	12.589	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.034	-0.015	14.132	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.033	0.019	15.710	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.012	-0.010	16.779	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.013	0.004	17.778	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.040	0.035	18.002	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.015	-0.008	12.816	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.887	-0.947	15.158	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.025	0.027	17.344	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.009	-0.027	14.631	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.024	-0.028	10.812	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.007	0.014	15.403	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.026	0.007	18.068	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.050	-0.027	13.816	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.036	-0.013	16.939	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.757	-0.894	18.428	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.032	-0.012	15.848	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.056	-0.039	21.197	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.019	0.026	22.635	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.035	0.020	23.129	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.037	0.024	22.827	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.839	-0.937	24.950	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.018	0.006	27.735	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.027	-0.016	27.433	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.120	-0.051	29.384	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.050	-0.031	26.650	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.701	-0.811	21.749	-0.184	-0.184	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.003	-0.034	20.530	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.013	-0.007	16.725	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.007	0.016	14.846	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.025	-0.014	14.574	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.042	0.016	12.179	0.035	0.035	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.932	0.967	15.401	0.060	0.060	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.948	0.996	11.381	0.152	0.152	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.842	-0.929	15.751	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-1.000	-1.001	16.520	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.069	-0.032	18.762	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.094	-0.060	15.294	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.014	-0.009	16.315	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.040	0.025	9.616	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.048	0.007	12.911	0.022	0.022	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.031	-0.007	9.429	-0.127	-0.127	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.039	0.010	10.172	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.054	0.026	12.802	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.074	0.004	15.753	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.933	0.955	16.905	0.295	0.295	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.013	0.029	21.582	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.015	-0.020	23.549	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.038	-0.032	26.692	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.002	-0.017	28.758	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.045	-0.009	27.962	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.000	-0.036	22.839	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.073	-0.049	24.794	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.052	-0.011	19.111	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.000	-0.016	20.644	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.027	-0.009	16.848	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.913	-0.961	11.885	-0.661	-0.661	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.010	-0.014	14.196	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.015	0.006	8.353	0.020	0.020	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.007	0.008	8.305	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.071	-0.024	8.992	0.144	0.144	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.007	-0.004	11.187	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.006	-0.011	13.739	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.030	0.022	17.432	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.082	0.035	20.221	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.062	-0.046	22.288	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.020	-0.003	22.003	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	MET	0	0.022	0.015	20.499	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.033	0.026	24.006	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.025	0.002	26.469	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.040	0.040	20.544	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.022	0.009	22.732	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.044	-0.028	23.688	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.035	-0.031	24.516	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.008	-0.004	18.166	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.100	-0.048	23.941	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	NME	0	0.009	0.018	27.351	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	ACE	0	0.021	-0.001	30.570	0.001	0.001	0.000	0.000	0.000	0.000
91	A	109	HIS	0	-0.052	-0.027	24.935	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	110	SER	0	-0.018	0.002	29.877	0.004	0.004	0.000	0.000	0.000	0.000
93	A	111	VAL	0	0.026	-0.006	24.856	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	112	GLU	-1	-0.949	-0.954	27.606	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	113	VAL	0	0.010	-0.009	24.216	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	114	SER	0	-0.013	-0.007	24.718	0.011	0.011	0.000	0.000	0.000	0.000
97	A	115	PRO	0	0.016	0.004	23.652	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	116	VAL	0	0.006	0.019	20.177	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	ARG	1	0.877	0.916	22.272	0.055	0.055	0.000	0.000	0.000	0.000
100	A	118	PHE	0	0.081	0.039	21.762	0.002	0.002	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.002	0.002	23.722	0.004	0.004	0.000	0.000	0.000	0.000
102	A	120	ASP	-1	-0.915	-0.967	26.407	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	121	GLN	0	-0.078	-0.032	21.580	0.004	0.004	0.000	0.000	0.000	0.000
104	A	122	VAL	0	-0.026	-0.016	22.366	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	123	VAL	0	-0.024	-0.004	18.657	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	124	ALA	0	0.013	0.004	17.096	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	125	VAL	0	-0.029	-0.009	18.603	0.018	0.018	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.006	0.014	19.338	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	127	THR	0	-0.021	-0.024	20.741	0.012	0.012	0.000	0.000	0.000	0.000
110	A	128	ARG	1	0.909	0.972	22.091	0.084	0.084	0.000	0.000	0.000	0.000
111	A	129	HIS	0	-0.014	0.000	22.092	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	130	GLN	0	0.036	0.012	25.534	0.003	0.003	0.000	0.000	0.000	0.000
113	A	131	PRO	0	0.041	0.017	28.589	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.868	-0.939	31.370	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.027	-0.040	34.208	0.002	0.002	0.000	0.000	0.000	0.000
116	A	134	ALA	0	-0.014	0.014	36.956	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	ALA	0	-0.008	0.003	36.921	0.004	0.004	0.000	0.000	0.000	0.000
118	A	136	ARG	1	0.934	0.978	33.165	0.074	0.074	0.000	0.000	0.000	0.000
119	A	137	ARG	1	0.866	0.919	33.400	0.075	0.075	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.927	0.973	37.076	0.059	0.059	0.000	0.000	0.000	0.000
121	A	139	SER	0	0.021	0.002	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.092	0.063	40.398	0.003	0.003	0.000	0.000	0.000	0.000
123	A	141	HIS	0	0.027	0.004	41.241	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	142	LEU	0	0.020	0.031	35.823	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	143	GLU	-1	-0.898	-0.975	36.260	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	144	THR	0	-0.048	-0.021	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.045	0.019	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	146	TYR	0	-0.018	-0.009	32.724	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	ARG	1	0.950	0.978	32.705	0.074	0.074	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.011	0.005	34.022	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	149	CYS	0	0.040	0.019	32.405	0.001	0.001	0.000	0.000	0.000	0.000
132	A	150	ALA	0	0.016	0.012	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	151	THR	0	-0.070	-0.027	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	152	ASP	-1	-0.861	-0.939	32.081	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.010	-0.006	27.974	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	LEU	0	-0.051	-0.024	25.947	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.924	0.967	28.293	0.048	0.048	0.000	0.000	0.000	0.000
138	A	156	MET	0	0.063	0.046	29.445	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	0.000	0.011	22.596	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	ALA	0	-0.043	-0.012	25.509	0.000	0.000	0.000	0.000	0.000	0.000
141	A	159	GLU	-1	-0.926	-0.972	27.534	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	160	GLY	0	0.012	0.018	26.002	0.005	0.005	0.000	0.000	0.000	0.000
143	A	161	THR	0	-0.019	-0.007	27.023	0.002	0.002	0.000	0.000	0.000	0.000
144	A	162	PHE	0	-0.028	-0.027	25.252	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	PRO	0	-0.028	-0.009	22.367	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.815	-0.895	25.024	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	165	ALA	0	-0.030	-0.037	25.647	0.002	0.002	0.000	0.000	0.000	0.000
148	A	166	GLY	0	-0.076	-0.023	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.797	-0.910	20.298	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	168	VAL	0	-0.069	-0.028	19.405	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.072	0.035	19.701	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	170	MET	0	-0.030	-0.002	21.628	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	SER	0	-0.026	-0.020	23.741	0.005	0.005	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.957	0.986	18.743	0.031	0.031	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.030	-0.025	23.370	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	174	SER	0	0.032	0.015	26.187	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	PRO	0	-0.010	0.018	27.691	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	176	ARG	1	0.950	0.966	23.292	0.091	0.091	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.070	0.025	29.113	0.005	0.005	0.000	0.000	0.000	0.000
160	A	178	GLY	0	-0.057	-0.033	31.154	0.004	0.004	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.852	-0.909	31.287	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.023	0.002	34.180	0.004	0.004	0.000	0.000	0.000	0.000
163	A	181	PHE	0	-0.055	-0.024	33.568	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	182	ILE	0	0.060	0.034	36.763	0.002	0.002	0.000	0.000	0.000	0.000
165	A	183	ARG	1	0.760	0.902	38.107	0.039	0.039	0.000	0.000	0.000	0.000
166	A	184	LEU	0	0.053	0.016	39.788	0.002	0.002	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.816	-0.913	41.225	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.011	-0.019	42.912	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.899	-0.934	44.472	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	188	GLY	0	-0.006	-0.017	44.854	0.001	0.001	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.057	-0.034	45.922	0.001	0.001	0.000	0.000	0.000	0.000
172	A	190	VAL	0	-0.022	-0.007	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	SER	0	-0.045	-0.018	43.350	0.000	0.000	0.000	0.000	0.000	0.000
174	A	192	TYR	0	0.029	-0.004	39.311	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	193	ALA	0	0.052	0.035	41.323	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	SER	0	-0.021	0.001	37.793	0.001	0.001	0.000	0.000	0.000	0.000
177	A	195	PRO	0	0.043	-0.003	40.805	0.001	0.001	0.000	0.000	0.000	0.000
178	A	196	ASN	0	-0.037	-0.026	36.387	0.004	0.004	0.000	0.000	0.000	0.000
179	A	197	ALA	0	0.023	0.017	39.233	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.000	0.013	40.485	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	SER	0	-0.003	-0.005	42.278	0.002	0.002	0.000	0.000	0.000	0.000
182	A	200	ALA	0	-0.019	0.000	40.134	0.002	0.002	0.000	0.000	0.000	0.000
183	A	201	TYR	0	0.049	-0.019	41.562	0.001	0.001	0.000	0.000	0.000	0.000
184	A	202	HIS	0	-0.054	-0.024	44.848	0.001	0.001	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.839	0.927	43.683	0.028	0.028	0.000	0.000	0.000	0.000
186	A	204	MET	0	0.011	0.023	43.341	0.000	0.000	0.000	0.000	0.000	0.000
187	A	205	GLY	0	0.016	0.018	46.468	0.001	0.001	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.038	-0.006	47.719	0.001	0.001	0.000	0.000	0.000	0.000
189	A	207	THR	0	-0.013	-0.019	50.264	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	208	THR	0	-0.048	-0.035	52.195	0.000	0.000	0.000	0.000	0.000	0.000
191	A	209	GLU	-1	-0.953	-0.967	49.953	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	210	LEU	0	0.019	0.008	43.873	0.001	0.001	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.906	-0.972	45.716	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	212	GLY	0	-0.032	-0.017	48.023	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	VAL	0	-0.032	-0.005	49.445	0.002	0.002	0.000	0.000	0.000	0.000
196	A	214	ASN	0	0.056	0.040	48.515	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	LEU	0	0.025	0.007	41.681	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	ILE	0	0.033	0.038	44.793	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.911	-0.969	47.379	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	218	ALA	0	-0.069	-0.029	47.963	0.001	0.001	0.000	0.000	0.000	0.000
201	A	219	THR	0	-0.022	-0.036	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	220	ARG	1	0.891	0.945	46.894	0.012	0.012	0.000	0.000	0.000	0.000
203	A	221	PRO	0	-0.061	-0.031	48.535	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.038	-0.013	47.182	0.000	0.000	0.000	0.000	0.000	0.000
205	A	223	ILE	0	-0.047	-0.008	43.667	0.000	0.000	0.000	0.000	0.000	0.000
206	A	224	SER	0	-0.019	-0.020	46.637	0.001	0.001	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.835	-0.921	45.411	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	226	PRO	0	-0.041	-0.032	46.993	0.000	0.000	0.000	0.000	0.000	0.000
209	A	227	PHE	0	-0.040	-0.011	44.570	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	GLU	-1	-0.832	-0.923	41.513	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	229	ALA	0	-0.037	-0.018	43.727	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	HIS	0	-0.017	-0.012	46.222	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.903	-0.942	40.802	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.064	-0.035	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.863	-0.940	42.394	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	234	GLU	-1	-0.926	-0.964	42.971	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	235	HIS	0	0.035	0.052	35.733	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.021	-0.022	40.372	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.030	-0.025	42.031	0.000	0.000	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.900	-0.938	40.270	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	239	LEU	0	-0.135	-0.071	36.128	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	240	LEU	0	-0.097	-0.032	39.841	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.023	0.019	42.293	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLY	0	-0.081	-0.032	39.269	0.000	0.000	0.000	0.000	0.000	0.000
225	A	243	ASP	-1	-0.950	-0.971	38.139	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	244	GLY	0	0.061	0.026	37.421	0.001	0.001	0.000	0.000	0.000	0.000
227	A	245	LYS	1	0.826	0.923	31.797	0.016	0.016	0.000	0.000	0.000	0.000
228	A	246	GLY	0	0.021	0.006	31.616	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	MET	0	-0.032	-0.011	31.492	0.002	0.002	0.000	0.000	0.000	0.000
230	A	248	ARG	1	0.833	0.893	25.457	0.045	0.045	0.000	0.000	0.000	0.000
231	A	249	MET	0	0.029	0.024	32.482	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.978	-0.993	34.634	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	251	VAL	0	0.042	0.032	36.572	0.002	0.002	0.000	0.000	0.000	0.000
234	A	252	ASP	-1	-0.834	-0.909	40.387	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	253	ALA	0	-0.003	-0.018	43.151	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	GLY	0	0.029	0.021	45.838	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	GLY	0	-0.091	-0.041	47.218	0.000	0.000	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.012	0.002	43.017	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	THR	0	-0.010	-0.021	38.234	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	VAL	0	-0.033	-0.007	38.186	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	259	LEU	0	-0.028	-0.010	30.843	0.001	0.001	0.000	0.000	0.000	0.000
242	A	260	LEU	0	0.033	0.013	35.274	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	261	ARG	1	0.818	0.893	26.450	0.055	0.055	0.000	0.000	0.000	0.000
244	A	262	THR	0	0.012	-0.016	33.086	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	LEU	0	-0.065	-0.041	28.831	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	264	PRO	0	0.075	0.042	32.398	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	LEU	0	-0.047	-0.017	33.088	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	266	VAL	0	0.017	0.001	34.288	0.003	0.003	0.000	0.000	0.000	0.000
249	A	267	VAL	0	-0.015	-0.005	34.331	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	268	ALA	0	-0.030	-0.021	35.400	0.003	0.003	0.000	0.000	0.000	0.000
251	A	269	GLY	0	-0.030	-0.008	36.668	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	ARG	1	0.954	0.980	38.601	0.031	0.031	0.000	0.000	0.000	0.000
253	A	271	ASN	0	0.074	0.035	38.866	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	272	VAL	0	-0.068	-0.047	37.628	0.001	0.001	0.000	0.000	0.000	0.000
255	A	273	GLY	0	0.021	0.014	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	274	ALA	0	0.012	-0.001	36.745	0.000	0.000	0.000	0.000	0.000	0.000
257	A	275	ALA	0	-0.010	0.008	33.818	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	276	ILE	0	0.036	0.014	34.996	0.001	0.001	0.000	0.000	0.000	0.000
259	A	277	LEU	0	-0.078	-0.048	29.999	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	278	ILE	0	0.011	0.000	34.294	0.003	0.003	0.000	0.000	0.000	0.000
261	A	279	ARG	1	0.914	0.966	29.868	0.045	0.045	0.000	0.000	0.000	0.000
262	A	280	ASP	-1	-0.786	-0.858	35.395	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	281	VAL	0	-0.086	-0.056	33.469	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	282	THR	0	0.054	-0.009	36.621	0.002	0.002	0.000	0.000	0.000	0.000
265	A	283	GLU	-1	-0.976	-0.993	38.402	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	284	VAL	0	-0.107	-0.063	32.380	0.000	0.000	0.000	0.000	0.000	0.000
267	A	285	LYS	1	0.962	1.019	34.902	0.016	0.016	0.000	0.000	0.000	0.000
268	A	286	ARG	1	0.985	0.979	37.128	0.020	0.020	0.000	0.000	0.000	0.000
269	A	287	NME	0	-0.052	-0.012	37.956	0.001	0.001	0.000	0.000	0.000	0.000

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