FMO DATABASE

FMODB ID: 63Q8Z

Calculation Name: 1WYZ-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A031

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2632019.696755
FMO2-HF: Nuclear repulsion	2543020.851949
FMO2-HF: Total energy	-88998.844806
FMO2-MP2: Total energy	-89260.086577

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.
-3.215	-1.991	0.023	-0.554	-0.692	0

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 : -0.077 / q_NPA : -0.054

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	-0.012	0.020	3.844	1.218	2.129	-0.005	-0.411	-0.495	-0.001
4	A	4	ALA	0	-0.049	-0.049	5.075	0.689	0.689	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.034	0.017	6.841	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.043	0.011	4.626	0.041	0.038	0.000	-0.031	0.035	0.000
7	A	7	LEU	0	-0.045	-0.031	9.349	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.006	-0.021	11.607	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.024	0.010	14.177	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.031	0.018	17.285	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.036	-0.032	20.585	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.023	-0.019	23.707	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.020	-0.008	26.066	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-1.002	-0.978	28.050	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.002	0.010	26.635	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.010	-0.005	27.103	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.063	0.016	21.023	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.907	-0.955	21.862	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.087	-0.046	22.953	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.054	-0.040	22.105	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.009	-0.001	17.652	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.010	0.003	14.494	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.042	0.011	15.864	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.024	0.020	6.019	0.035	0.035	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.031	-0.007	11.841	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.015	0.004	13.070	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.983	-0.988	11.538	-0.618	-0.618	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.024	0.021	7.784	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.034	-0.018	10.571	0.041	0.041	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.856	0.905	13.622	0.396	0.396	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.019	0.015	11.651	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.093	-0.035	9.637	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.966	0.982	13.278	0.375	0.375	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.021	0.020	15.355	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.049	0.009	15.255	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.026	0.004	16.965	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.008	-0.020	18.471	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.786	-0.900	21.168	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.801	-0.925	24.124	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.012	0.011	24.705	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.899	0.961	25.778	0.056	0.056	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.006	0.003	25.937	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.083	0.049	21.706	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.908	0.962	22.650	0.097	0.097	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.872	0.924	24.488	0.073	0.073	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.068	0.033	18.056	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.037	0.013	17.841	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.812	0.927	21.403	0.153	0.153	0.000	0.000	0.000	0.000
49	A	49	LYN	0	-0.007	0.011	24.156	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.025	0.008	17.713	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.809	-0.898	19.814	-0.281	-0.281	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.897	0.926	21.911	0.157	0.157	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.912	-0.958	22.141	-0.165	-0.165	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.044	-0.008	18.171	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.825	-0.920	21.752	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.076	-0.040	23.289	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.933	-0.958	24.618	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.017	0.006	20.664	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.080	-0.059	21.851	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.014	-0.005	20.164	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.031	-0.015	20.960	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.021	0.009	19.026	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.027	-0.024	22.093	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.006	0.017	21.032	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.027	0.003	24.134	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.980	0.982	25.584	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.022	-0.029	27.473	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.037	0.005	24.057	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.062	0.034	26.594	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.013	-0.047	24.007	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.916	-0.974	23.463	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.833	-0.931	24.388	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.031	-0.005	19.574	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.017	0.012	19.860	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.028	-0.029	19.883	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.027	-0.013	19.616	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	0.001	15.102	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.942	0.991	15.725	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.020	0.003	15.739	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.033	0.031	9.312	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.080	-0.039	12.247	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.033	-0.012	14.575	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.018	0.000	10.894	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.058	-0.025	10.665	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.008	-0.016	7.133	0.154	0.154	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.037	-0.003	9.919	0.074	0.074	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.023	0.019	10.933	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.046	-0.019	13.132	0.042	0.042	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.004	0.000	15.666	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.024	-0.009	18.409	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.945	-0.977	21.345	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	92	NME	0	-0.044	-0.005	23.868	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	ACE	0	0.046	0.014	22.000	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.956	-0.985	22.874	0.028	0.028	0.000	0.000	0.000	0.000
95	A	100	PRO	0	-0.029	0.005	22.579	0.010	0.010	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.046	0.019	18.996	0.002	0.002	0.000	0.000	0.000	0.000
97	A	102	ALA	0	-0.021	-0.020	18.020	0.015	0.015	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.909	-0.959	19.318	0.058	0.058	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.006	-0.006	15.913	0.008	0.008	0.000	0.000	0.000	0.000
100	A	105	VAL	0	0.005	0.010	13.837	0.018	0.018	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.007	0.007	15.781	0.036	0.036	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.044	0.024	18.464	0.017	0.017	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.038	0.005	13.162	0.012	0.012	0.000	0.000	0.000	0.000
104	A	109	GLN	0	0.002	-0.004	12.130	0.050	0.050	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.908	0.976	14.999	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.068	-0.031	15.978	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.917	0.963	11.726	-0.501	-0.501	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.022	0.012	11.087	0.077	0.077	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.925	0.968	3.161	-4.324	-4.091	0.028	-0.101	-0.160	0.001
110	A	115	VAL	0	0.036	0.022	7.856	-0.189	-0.189	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.052	-0.029	4.422	0.271	0.354	0.000	-0.011	-0.072	0.000
112	A	117	PRO	0	0.003	0.014	7.427	-0.187	-0.187	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.025	0.017	8.177	0.015	0.015	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.011	-0.014	11.486	0.034	0.034	0.000	0.000	0.000	0.000
115	A	120	GLY	0	0.071	0.022	14.679	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	121	PRO	0	-0.028	0.018	17.894	0.023	0.023	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.085	0.032	20.935	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	SER	0	0.049	0.012	22.687	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.020	0.013	24.379	0.003	0.003	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.043	-0.002	20.845	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.021	0.015	24.270	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.003	-0.004	26.488	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.030	-0.008	27.499	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	MET	0	-0.042	-0.020	24.776	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.037	0.028	29.096	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.057	-0.023	32.099	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	GLY	0	0.027	0.019	33.002	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	PHE	0	-0.068	-0.052	33.367	0.002	0.002	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.017	-0.006	31.426	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.111	0.040	28.448	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.065	-0.022	26.895	0.012	0.012	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.024	0.007	28.399	0.007	0.007	0.000	0.000	0.000	0.000
133	A	138	PHE	0	-0.015	-0.018	24.066	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.026	0.022	28.459	0.006	0.006	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.034	0.026	26.849	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.050	-0.049	29.152	0.003	0.003	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.042	0.027	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	143	TYR	0	0.024	0.026	31.014	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.029	-0.022	34.449	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.014	-0.018	37.562	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	ILE	0	0.051	0.017	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.953	-0.960	42.355	0.011	0.011	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.061	-0.001	45.549	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	GLY	0	0.037	0.039	47.706	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.848	-0.935	43.171	0.020	0.020	0.000	0.000	0.000	0.000
146	A	151	ARG	1	0.768	0.873	41.491	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	152	ALA	0	0.000	0.007	43.337	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.951	0.983	44.609	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.887	0.971	35.448	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	155	LEU	0	0.005	0.006	40.335	0.002	0.002	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.952	0.984	41.885	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.012	-0.007	39.859	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.005	-0.006	36.081	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.708	-0.806	38.908	0.021	0.021	0.000	0.000	0.000	0.000
155	A	160	GLN	0	-0.052	-0.039	41.347	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	ARG	1	1.014	1.003	34.373	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	162	VAL	0	-0.042	0.016	37.598	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	TYR	0	-0.115	-0.084	38.661	0.001	0.001	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.040	-0.008	39.996	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.903	-0.956	34.431	0.056	0.056	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.079	-0.031	35.386	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.019	0.024	31.023	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	THR	0	-0.029	-0.012	31.623	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	169	GLN	0	-0.050	-0.035	32.401	0.003	0.003	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.007	-0.005	28.659	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	171	PHE	0	-0.005	-0.006	32.132	0.003	0.003	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.027	0.006	30.054	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.776	-0.919	33.542	0.005	0.005	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.042	0.005	35.815	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	PRO	0	0.054	0.008	35.863	0.001	0.001	0.000	0.000	0.000	0.000
171	A	176	TYR	0	0.046	0.011	38.450	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.911	0.963	40.523	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	178	ASN	0	0.017	0.006	37.823	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	HIS	0	0.040	0.015	41.392	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.931	0.974	44.821	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	MET	0	-0.017	-0.004	39.669	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	ILE	0	0.010	0.015	42.346	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.857	-0.936	44.192	0.005	0.005	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.820	-0.912	44.720	0.008	0.008	0.000	0.000	0.000	0.000
180	A	185	ILE	0	-0.041	-0.007	40.720	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.038	-0.030	44.625	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.030	0.007	47.725	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ASN	0	-0.078	-0.064	46.432	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	CYS	0	-0.076	-0.026	43.007	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.869	0.935	44.586	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.008	-0.019	47.373	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	GLN	0	0.042	-0.006	47.651	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.060	-0.043	42.068	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.915	0.965	40.520	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.022	0.011	38.917	0.002	0.002	0.000	0.000	0.000	0.000
191	A	196	CYS	0	-0.056	0.007	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	ILE	0	-0.003	0.000	36.846	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.066	0.023	32.774	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.013	-0.037	33.875	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	ASN	0	0.037	0.026	32.993	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ILE	0	0.028	0.021	28.201	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.047	-0.026	25.885	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	203	CYS	0	-0.006	-0.003	29.155	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.877	-0.940	31.779	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.027	0.023	34.276	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.957	-1.012	31.639	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.008	0.006	35.295	0.002	0.002	0.000	0.000	0.000	0.000
203	A	208	ILE	0	0.015	0.000	31.880	0.002	0.002	0.000	0.000	0.000	0.000
204	A	209	GLN	0	0.010	0.022	36.157	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	THR	0	-0.015	-0.034	37.199	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.885	0.943	39.713	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.009	0.032	43.098	0.001	0.001	0.000	0.000	0.000	0.000
208	A	213	VAL	0	0.077	0.043	44.609	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.914	0.942	46.556	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.907	-0.978	47.657	0.006	0.006	0.000	0.000	0.000	0.000
211	A	216	TRP	0	-0.051	-0.032	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	LYS	1	0.858	0.956	47.368	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.002	0.015	50.595	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	219	HIS	0	-0.011	-0.018	48.319	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ILE	0	0.029	0.019	44.544	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	PRO	0	0.019	0.019	42.461	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.888	-0.973	42.806	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.051	0.015	40.573	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.053	-0.020	44.365	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.881	0.946	39.498	0.009	0.009	0.000	0.000	0.000	0.000
221	A	226	ILE	0	0.047	0.020	35.805	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.063	-0.021	33.299	0.003	0.003	0.000	0.000	0.000	0.000
223	A	228	CYS	0	0.003	0.011	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.042	-0.001	29.891	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	PHE	0	-0.016	-0.009	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.003	-0.001	31.220	0.004	0.004	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.006	0.010	35.268	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	TYR	0	0.017	-0.009	35.990	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.968	0.978	38.339	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	235	NME	0	0.024	0.040	40.866	-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 )