FMO DATABASE

FMODB ID: JM899

Calculation Name: 1W9Z-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W9Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YWN5

Base Structure: X-ray

Registration Date: 2021-09-06

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	258
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3054932.506632
FMO2-HF: Nuclear repulsion	2956887.681895
FMO2-HF: Total energy	-98044.824737
FMO2-MP2: Total energy	-98327.942159

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:26:ACE )

Summations of interaction energy for fragment #1(A:26: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.
2.53	2.98	6.895	-4.353	-2.991	-0.024

Interaction energy analysis for fragmet #1(A:26:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	28	LEU	0	0.008	0.014	3.813	0.011	1.589	-0.006	-0.784	-0.787	-0.002
4	A	29	PRO	0	-0.003	0.013	3.444	-0.091	0.236	0.024	-0.128	-0.223	0.000
5	A	30	SER	0	-0.006	-0.008	6.311	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	31	ASN	0	0.064	0.025	9.080	-0.140	-0.140	0.000	0.000	0.000	0.000
7	A	32	VAL	0	-0.030	-0.018	7.956	0.062	0.062	0.000	0.000	0.000	0.000
8	A	33	LYS	1	0.924	0.955	7.943	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	34	LEU	0	0.056	0.050	4.485	0.007	0.068	0.000	-0.011	-0.050	0.000
10	A	35	SER	0	-0.035	-0.025	5.727	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	36	LYS	1	0.952	0.959	6.728	-0.283	-0.283	0.000	0.000	0.000	0.000
12	A	37	GLY	0	0.036	0.024	6.569	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	38	GLU	-1	-0.841	-0.920	2.139	3.319	1.674	5.649	-3.167	-0.837	-0.018
14	A	39	VAL	0	-0.006	-0.011	3.345	-1.486	-1.388	0.002	-0.058	-0.042	-0.002
15	A	40	GLU	-1	-0.947	-0.985	6.214	0.034	0.034	0.000	0.000	0.000	0.000
16	A	41	LYS	1	0.882	0.963	2.483	2.677	2.467	1.173	-0.115	-0.848	-0.001
17	A	42	ILE	0	-0.043	-0.014	3.293	-0.894	-0.653	0.053	-0.090	-0.204	-0.001
18	A	43	ALA	0	-0.043	-0.015	6.076	0.188	0.188	0.000	0.000	0.000	0.000
19	A	44	VAL	0	0.056	0.048	9.486	0.016	0.016	0.000	0.000	0.000	0.000
20	A	45	THR	0	-0.034	-0.023	10.832	0.067	0.067	0.000	0.000	0.000	0.000
21	A	46	LYS	1	0.989	0.966	13.400	0.065	0.065	0.000	0.000	0.000	0.000
22	A	47	LYS	1	0.855	0.945	14.616	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	48	GLU	-1	-0.789	-0.905	11.543	-0.215	-0.215	0.000	0.000	0.000	0.000
24	A	49	MET	0	-0.004	0.002	16.214	0.004	0.004	0.000	0.000	0.000	0.000
25	A	50	PHE	0	-0.089	-0.043	19.161	0.008	0.008	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.835	-0.947	17.951	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	52	GLU	-1	-0.979	-0.962	20.090	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	53	LEU	0	-0.034	-0.035	22.285	0.005	0.005	0.000	0.000	0.000	0.000
29	A	54	ALA	0	-0.045	0.009	23.363	0.007	0.007	0.000	0.000	0.000	0.000
30	A	55	GLN	0	0.022	-0.006	25.185	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	56	CYS	0	-0.048	-0.039	28.022	0.003	0.003	0.000	0.000	0.000	0.000
32	A	57	ASN	0	-0.013	0.004	25.217	0.002	0.002	0.000	0.000	0.000	0.000
33	A	58	LEU	0	0.029	0.023	26.425	0.006	0.006	0.000	0.000	0.000	0.000
34	A	59	PRO	0	-0.012	-0.010	25.506	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.036	-0.023	25.836	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	61	ILE	0	0.000	0.020	24.652	0.000	0.000	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.779	-0.898	28.404	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	63	LEU	0	0.009	0.006	31.951	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	64	ILE	0	0.009	-0.005	34.564	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	65	THR	0	-0.006	0.002	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	66	ARG	1	0.903	0.929	29.811	0.007	0.007	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.926	-0.959	31.622	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	68	HIS	0	-0.071	-0.021	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	69	THR	0	0.014	0.031	28.620	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	70	PHE	0	0.006	-0.012	29.530	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	71	ASN	0	-0.036	-0.016	28.539	0.001	0.001	0.000	0.000	0.000	0.000
47	A	72	GLY	0	-0.014	-0.021	26.210	0.003	0.003	0.000	0.000	0.000	0.000
48	A	73	ASP	-1	-0.879	-0.921	24.841	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	74	VAL	0	0.097	0.029	22.870	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	75	ILE	0	0.004	0.006	20.778	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	76	ARG	1	0.867	0.937	24.769	0.054	0.054	0.000	0.000	0.000	0.000
52	A	77	PHE	0	-0.012	-0.013	27.832	0.003	0.003	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.003	0.006	27.001	0.003	0.003	0.000	0.000	0.000	0.000
54	A	79	ALA	0	-0.035	-0.019	28.374	0.002	0.002	0.000	0.000	0.000	0.000
55	A	80	TRP	0	-0.015	-0.027	30.037	0.004	0.004	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.005	0.015	32.395	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	PHE	0	-0.011	-0.021	33.618	0.004	0.004	0.000	0.000	0.000	0.000
58	A	83	LEU	0	0.017	0.013	33.852	0.002	0.002	0.000	0.000	0.000	0.000
59	A	84	MET	0	-0.067	-0.011	36.740	0.003	0.003	0.000	0.000	0.000	0.000
60	A	85	ASN	0	-0.051	-0.027	37.964	0.005	0.005	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.019	0.009	39.732	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	GLN	0	0.064	0.019	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.912	0.966	41.112	0.050	0.050	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.024	-0.008	44.187	0.003	0.003	0.000	0.000	0.000	0.000
65	A	90	MET	0	0.012	0.021	40.635	0.001	0.001	0.000	0.000	0.000	0.000
66	A	91	ILE	0	-0.064	-0.026	45.794	0.001	0.001	0.000	0.000	0.000	0.000
67	A	92	ALA	0	-0.058	-0.040	47.921	0.000	0.000	0.000	0.000	0.000	0.000
68	A	93	ASN	0	-0.025	0.012	45.761	0.000	0.000	0.000	0.000	0.000	0.000
69	A	94	ASN	0	0.048	0.020	41.634	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	VAL	0	-0.016	-0.011	44.400	0.001	0.001	0.000	0.000	0.000	0.000
71	A	96	ALA	0	0.009	-0.002	40.045	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	97	VAL	0	-0.028	0.000	41.133	0.000	0.000	0.000	0.000	0.000	0.000
73	A	98	ARG	1	0.894	0.952	34.741	0.035	0.035	0.000	0.000	0.000	0.000
74	A	99	MET	0	0.016	0.018	37.229	0.002	0.002	0.000	0.000	0.000	0.000
75	A	100	GLY	0	-0.021	-0.001	37.418	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	101	MET	0	0.032	0.019	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	102	GLN	0	0.001	0.005	40.209	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	TYR	0	-0.020	-0.024	42.912	0.001	0.001	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.037	0.022	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	105	THR	0	0.002	0.001	43.795	0.001	0.001	0.000	0.000	0.000	0.000
81	A	106	ASN	0	0.010	0.002	45.668	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	107	LEU	0	0.042	0.006	48.071	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.068	-0.022	50.310	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	GLY	0	0.008	0.012	47.273	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	ASN	0	-0.046	-0.017	47.280	0.000	0.000	0.000	0.000	0.000	0.000
86	A	111	ASN	0	-0.002	0.003	44.151	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	VAL	0	-0.015	-0.010	47.447	0.001	0.001	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.970	0.970	47.476	0.010	0.010	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.006	0.022	43.106	0.000	0.000	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.054	-0.016	47.316	0.002	0.002	0.000	0.000	0.000	0.000
91	A	116	TYR	0	-0.044	-0.045	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.001	0.003	46.842	0.001	0.001	0.000	0.000	0.000	0.000
93	A	118	THR	0	-0.016	-0.013	46.902	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.004	0.005	47.403	0.000	0.000	0.000	0.000	0.000	0.000
95	A	120	ASN	0	0.004	-0.001	47.222	0.001	0.001	0.000	0.000	0.000	0.000
96	A	121	ASN	0	-0.029	-0.024	46.181	0.000	0.000	0.000	0.000	0.000	0.000
97	A	122	VAL	0	0.015	0.023	41.740	0.000	0.000	0.000	0.000	0.000	0.000
98	A	123	VAL	0	-0.004	-0.004	41.902	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	LYS	1	0.860	0.951	42.185	0.014	0.014	0.000	0.000	0.000	0.000
100	A	125	LEU	0	0.022	0.006	42.984	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	126	GLY	0	0.033	0.013	44.314	0.002	0.002	0.000	0.000	0.000	0.000
102	A	127	HIS	0	-0.033	-0.013	45.597	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	128	ILE	0	0.026	0.012	47.055	0.001	0.001	0.000	0.000	0.000	0.000
104	A	129	ALA	0	0.019	0.012	49.913	0.000	0.000	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.029	0.017	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	131	GLY	0	-0.014	-0.013	52.061	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	132	VAL	0	-0.006	-0.025	54.539	0.000	0.000	0.000	0.000	0.000	0.000
108	A	133	LEU	0	0.033	0.027	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	134	ALA	0	-0.031	-0.010	54.094	0.001	0.001	0.000	0.000	0.000	0.000
110	A	135	ASN	0	-0.039	-0.027	54.341	0.001	0.001	0.000	0.000	0.000	0.000
111	A	136	PRO	0	0.040	0.014	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	137	TYR	0	0.014	0.016	50.281	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	138	SER	0	-0.019	-0.038	53.343	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	ASN	0	0.005	-0.018	52.732	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.889	0.998	52.768	0.027	0.027	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.075	0.042	49.270	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.005	-0.028	46.273	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	GLY	0	-0.021	-0.010	47.048	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	144	LEU	0	-0.021	0.003	42.920	0.000	0.000	0.000	0.000	0.000	0.000
120	A	145	PHE	0	-0.007	-0.022	46.495	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	ILE	0	0.017	0.012	44.118	0.000	0.000	0.000	0.000	0.000	0.000
122	A	147	THR	0	0.013	-0.002	48.236	0.000	0.000	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.051	0.017	50.480	0.000	0.000	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.833	-0.906	51.963	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	150	HIS	0	-0.003	0.011	54.765	0.001	0.001	0.000	0.000	0.000	0.000
126	A	151	ASN	0	0.037	0.025	55.436	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	152	LEU	0	-0.004	-0.022	52.964	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	ILE	0	-0.035	-0.001	56.474	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.015	-0.017	58.997	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.039	-0.021	60.374	0.000	0.000	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.034	-0.010	61.055	0.001	0.001	0.000	0.000	0.000	0.000
132	A	157	ILE	0	0.002	-0.009	58.902	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	158	GLU	-1	-0.860	-0.902	57.030	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	159	THR	0	0.001	-0.016	56.840	0.000	0.000	0.000	0.000	0.000	0.000
135	A	160	GLY	0	-0.034	-0.017	54.410	0.000	0.000	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.934	0.978	52.816	0.013	0.013	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.013	-0.003	47.314	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	CYS	0	-0.032	0.002	50.679	0.000	0.000	0.000	0.000	0.000	0.000
139	A	164	VAL	0	0.031	0.014	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	165	LEU	0	-0.014	-0.010	49.424	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	PHE	0	0.010	0.008	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.025	-0.012	49.391	0.001	0.001	0.000	0.000	0.000	0.000
143	A	168	THR	0	0.039	0.004	49.248	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.049	-0.031	51.175	0.002	0.002	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.018	-0.018	51.524	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.025	-0.026	53.188	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	172	THR	0	0.044	0.034	50.502	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	THR	0	-0.004	-0.007	49.664	0.002	0.002	0.000	0.000	0.000	0.000
149	A	174	ALA	0	-0.058	-0.023	52.464	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	SER	0	-0.072	-0.039	54.299	0.002	0.002	0.000	0.000	0.000	0.000
151	A	176	SER	0	-0.010	-0.007	56.752	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	THR	0	-0.002	-0.031	59.124	0.001	0.001	0.000	0.000	0.000	0.000
153	A	178	ASN	0	-0.045	-0.006	58.563	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	179	SER	0	0.057	0.022	57.787	0.001	0.001	0.000	0.000	0.000	0.000
155	A	180	PHE	0	-0.021	0.017	54.547	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.045	0.019	54.821	0.001	0.001	0.000	0.000	0.000	0.000
157	A	182	TYR	0	0.062	0.018	52.915	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	SER	0	0.017	0.041	50.241	0.001	0.001	0.000	0.000	0.000	0.000
159	A	184	ALA	0	0.018	0.007	51.573	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	185	CYS	0	-0.039	0.001	49.808	0.000	0.000	0.000	0.000	0.000	0.000
161	A	186	SER	0	0.018	-0.030	51.843	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.023	-0.007	47.115	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	PRO	0	-0.004	0.012	50.483	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	ILE	0	0.032	0.016	48.203	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	GLU	-1	-0.935	-0.995	47.703	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.885	-0.955	46.563	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	192	TRP	0	-0.075	-0.028	42.844	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.776	-0.908	39.060	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	194	PHE	0	-0.035	-0.023	38.627	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	ASN	0	0.035	0.015	34.199	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	196	MET	0	-0.045	0.009	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	197	ILE	0	-0.016	-0.002	40.182	0.001	0.001	0.000	0.000	0.000	0.000
173	A	198	LYS	1	0.906	0.936	37.228	0.042	0.042	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.005	0.015	40.519	0.002	0.002	0.000	0.000	0.000	0.000
175	A	200	THR	0	-0.017	-0.012	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	201	ALA	0	0.037	0.002	41.083	0.002	0.002	0.000	0.000	0.000	0.000
177	A	202	GLU	-1	-0.978	-0.980	36.835	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	203	THR	0	0.009	0.011	39.362	0.001	0.001	0.000	0.000	0.000	0.000
179	A	204	SER	0	0.029	0.015	41.736	0.002	0.002	0.000	0.000	0.000	0.000
180	A	205	CYS	0	0.026	0.021	45.274	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.048	0.024	47.622	0.000	0.000	0.000	0.000	0.000	0.000
182	A	207	SER	0	0.055	0.036	48.262	0.000	0.000	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.024	0.000	44.914	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	THR	0	-0.008	0.012	48.458	0.000	0.000	0.000	0.000	0.000	0.000
185	A	210	ALA	0	0.013	0.008	51.361	0.000	0.000	0.000	0.000	0.000	0.000
186	A	211	MET	0	0.007	-0.001	50.132	0.001	0.001	0.000	0.000	0.000	0.000
187	A	212	THR	0	-0.024	-0.024	49.703	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	213	ASN	0	-0.040	-0.028	51.906	0.000	0.000	0.000	0.000	0.000	0.000
189	A	214	LEU	0	-0.011	-0.009	55.039	0.001	0.001	0.000	0.000	0.000	0.000
190	A	215	VAL	0	-0.013	0.002	51.133	0.000	0.000	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.024	-0.026	53.691	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	217	SER	0	-0.033	0.002	56.307	0.001	0.001	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.042	-0.011	55.582	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	VAL	0	0.058	0.017	58.386	0.000	0.000	0.000	0.000	0.000	0.000
195	A	220	PRO	0	0.008	-0.017	55.655	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	221	GLY	0	0.010	0.012	54.173	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.871	-0.913	54.017	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.866	0.949	52.126	0.028	0.028	0.000	0.000	0.000	0.000
199	A	224	THR	0	0.045	0.030	48.030	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.928	0.959	40.225	0.050	0.050	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.003	0.007	46.756	0.000	0.000	0.000	0.000	0.000	0.000
202	A	227	VAL	0	-0.006	-0.016	43.852	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	228	GLY	0	-0.011	0.000	45.406	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.024	-0.024	45.016	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	230	TYR	0	-0.018	-0.031	40.822	0.001	0.001	0.000	0.000	0.000	0.000
206	A	231	VAL	0	0.008	-0.022	43.596	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	232	ASP	-1	-0.990	-0.973	41.468	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.055	0.025	43.180	0.000	0.000	0.000	0.000	0.000	0.000
209	A	234	PRO	0	0.019	0.001	45.513	0.000	0.000	0.000	0.000	0.000	0.000
210	A	235	GLY	0	-0.004	0.001	48.445	0.001	0.001	0.000	0.000	0.000	0.000
211	A	236	VAL	0	-0.021	-0.006	49.008	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	THR	0	-0.033	-0.007	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	238	VAL	0	0.003	-0.003	48.686	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	THR	0	-0.040	-0.008	52.037	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.025	-0.045	52.678	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	241	SER	0	-0.047	-0.028	55.150	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	ALA	0	0.046	0.020	57.881	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	SER	0	-0.018	-0.005	58.864	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	SER	0	-0.009	-0.003	59.536	0.001	0.001	0.000	0.000	0.000	0.000
220	A	245	GLY	0	0.003	-0.003	60.177	0.000	0.000	0.000	0.000	0.000	0.000
221	A	246	SER	0	-0.024	-0.032	60.084	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	LEU	0	-0.037	0.010	53.875	0.000	0.000	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.012	0.000	55.467	0.001	0.001	0.000	0.000	0.000	0.000
224	A	249	LEU	0	0.031	0.023	53.500	0.001	0.001	0.000	0.000	0.000	0.000
225	A	250	THR	0	0.015	0.002	55.725	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	251	THR	0	0.001	0.001	55.922	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.040	0.012	51.932	0.000	0.000	0.000	0.000	0.000	0.000
228	A	253	PRO	0	0.034	0.039	55.996	0.000	0.000	0.000	0.000	0.000	0.000
229	A	254	ALA	0	0.055	0.056	56.337	0.000	0.000	0.000	0.000	0.000	0.000
230	A	255	VAL	0	-0.020	-0.009	56.230	0.000	0.000	0.000	0.000	0.000	0.000
231	A	256	THR	0	-0.050	-0.066	53.554	0.001	0.001	0.000	0.000	0.000	0.000
232	A	257	PRO	0	0.026	0.026	52.877	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	258	LEU	0	-0.016	-0.012	48.350	0.000	0.000	0.000	0.000	0.000	0.000
234	A	259	ILE	0	0.003	0.001	44.383	0.000	0.000	0.000	0.000	0.000	0.000
235	A	260	PHE	0	0.007	-0.013	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	261	SER	0	0.009	-0.002	44.928	0.001	0.001	0.000	0.000	0.000	0.000
237	A	262	ALA	0	0.042	0.038	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	263	TYR	0	0.026	-0.028	45.245	0.000	0.000	0.000	0.000	0.000	0.000
239	A	264	THR	0	0.033	0.024	43.886	0.000	0.000	0.000	0.000	0.000	0.000
240	A	265	LYS	1	0.885	0.935	46.424	0.032	0.032	0.000	0.000	0.000	0.000
241	A	266	GLN	0	0.019	0.006	46.572	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	267	VAL	0	0.041	0.037	46.032	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	268	GLU	-1	-0.829	-0.905	44.619	-0.039	-0.039	0.000	0.000	0.000	0.000
244	A	269	GLU	-1	-0.923	-0.975	40.918	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	270	VAL	0	-0.028	-0.009	41.573	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	271	GLY	0	0.013	0.001	39.082	0.000	0.000	0.000	0.000	0.000	0.000
247	A	272	VAL	0	0.028	0.005	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	273	ILE	0	-0.010	0.006	38.258	0.000	0.000	0.000	0.000	0.000	0.000
249	A	274	ASN	0	0.031	0.010	36.728	0.004	0.004	0.000	0.000	0.000	0.000
250	A	275	THR	0	-0.046	-0.018	33.124	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	276	LEU	0	0.040	0.019	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	277	TYR	0	-0.037	-0.018	36.463	0.001	0.001	0.000	0.000	0.000	0.000
253	A	278	ALA	0	-0.004	-0.002	33.877	0.001	0.001	0.000	0.000	0.000	0.000
254	A	279	LEU	0	-0.030	-0.014	29.999	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	280	SER	0	-0.070	-0.043	33.109	0.001	0.001	0.000	0.000	0.000	0.000
256	A	281	TYR	0	-0.011	-0.008	35.251	0.003	0.003	0.000	0.000	0.000	0.000
257	A	282	LEU	0	-0.057	-0.030	30.270	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	283	PRO	-1	-0.904	-0.933	29.536	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ACE )