FMO DATABASE

FMODB ID: 8J1ZY

Calculation Name: 2WZP-P-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZP

Chain ID: P

ChEMBL ID:

UniProt ID: D3WAD3

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	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3955892.668524
FMO2-HF: Nuclear repulsion	3836240.18974
FMO2-HF: Total energy	-119652.478784
FMO2-MP2: Total energy	-120005.54394

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(P:0:ACE )

Summations of interaction energy for fragment #1(P:0: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.
0.07	1.011	-0.007	-0.427	-0.508	-0.001

Interaction energy analysis for fragmet #1(P:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.020

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	P	2	VAL	0	-0.025	-0.005	3.810	1.083	2.024	-0.007	-0.427	-0.508	-0.001
4	P	3	ARG	1	0.974	0.998	5.436	0.368	0.368	0.000	0.000	0.000	0.000
5	P	4	GLN	0	-0.078	-0.038	6.203	0.321	0.321	0.000	0.000	0.000	0.000
6	P	5	TYR	0	-0.001	-0.003	9.011	-0.071	-0.071	0.000	0.000	0.000	0.000
7	P	6	LYS	1	0.926	0.967	9.381	-0.512	-0.512	0.000	0.000	0.000	0.000
8	P	7	ILE	0	0.025	0.021	14.677	-0.031	-0.031	0.000	0.000	0.000	0.000
9	P	8	HIS	1	0.769	0.865	15.153	-0.172	-0.172	0.000	0.000	0.000	0.000
10	P	9	THR	0	0.038	0.015	19.975	-0.014	-0.014	0.000	0.000	0.000	0.000
11	P	10	ASN	0	-0.061	-0.057	22.793	-0.017	-0.017	0.000	0.000	0.000	0.000
12	P	11	LEU	0	0.033	0.024	18.061	0.009	0.009	0.000	0.000	0.000	0.000
13	P	12	ASP	-1	-0.867	-0.929	20.611	0.101	0.101	0.000	0.000	0.000	0.000
14	P	13	GLY	0	0.010	0.030	22.687	-0.009	-0.009	0.000	0.000	0.000	0.000
15	P	14	THR	0	-0.033	-0.047	24.027	0.008	0.008	0.000	0.000	0.000	0.000
16	P	15	ASP	-1	-0.925	-0.945	25.443	0.098	0.098	0.000	0.000	0.000	0.000
17	P	16	ASP	-1	-0.809	-0.883	19.914	0.158	0.158	0.000	0.000	0.000	0.000
18	P	17	LYS	1	0.862	0.939	21.745	-0.109	-0.109	0.000	0.000	0.000	0.000
19	P	18	VAL	0	-0.021	-0.022	15.263	-0.003	-0.003	0.000	0.000	0.000	0.000
20	P	19	TRP	0	-0.049	-0.013	17.821	0.020	0.020	0.000	0.000	0.000	0.000
21	P	20	ASP	-1	-0.773	-0.913	10.958	0.491	0.491	0.000	0.000	0.000	0.000
22	P	21	VAL	0	-0.019	-0.005	14.173	-0.011	-0.011	0.000	0.000	0.000	0.000
23	P	22	THR	0	-0.052	-0.023	8.845	-0.077	-0.077	0.000	0.000	0.000	0.000
24	P	23	ASN	0	-0.053	-0.041	7.649	-0.094	-0.094	0.000	0.000	0.000	0.000
25	P	24	GLY	0	0.011	0.030	11.580	-0.002	-0.002	0.000	0.000	0.000	0.000
26	P	25	LYS	1	0.837	0.905	15.106	-0.166	-0.166	0.000	0.000	0.000	0.000
27	P	26	VAL	0	0.028	0.028	18.121	-0.023	-0.023	0.000	0.000	0.000	0.000
28	P	27	ARG	1	0.840	0.930	13.894	-0.135	-0.135	0.000	0.000	0.000	0.000
29	P	28	PHE	0	0.033	0.018	16.037	-0.015	-0.015	0.000	0.000	0.000	0.000
30	P	29	TYR	0	-0.045	-0.021	14.809	-0.007	-0.007	0.000	0.000	0.000	0.000
31	P	30	GLN	0	-0.005	-0.006	17.303	0.006	0.006	0.000	0.000	0.000	0.000
32	P	31	PRO	0	0.041	0.046	17.296	0.007	0.007	0.000	0.000	0.000	0.000
33	P	32	SER	0	0.014	0.011	20.183	-0.014	-0.014	0.000	0.000	0.000	0.000
34	P	33	ASN	0	0.030	-0.004	22.995	-0.018	-0.018	0.000	0.000	0.000	0.000
35	P	34	LEU	0	0.018	0.023	16.981	0.010	0.010	0.000	0.000	0.000	0.000
36	P	35	GLY	0	0.011	0.020	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
37	P	36	LEU	0	-0.046	-0.028	23.819	0.010	0.010	0.000	0.000	0.000	0.000
38	P	37	GLN	0	0.009	0.004	27.148	-0.008	-0.008	0.000	0.000	0.000	0.000
39	P	38	SER	0	0.008	-0.008	30.878	0.004	0.004	0.000	0.000	0.000	0.000
40	P	39	THR	0	0.025	0.016	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
41	P	40	ASN	0	0.046	0.007	36.159	0.001	0.001	0.000	0.000	0.000	0.000
42	P	41	ASN	0	-0.059	-0.026	39.483	0.002	0.002	0.000	0.000	0.000	0.000
43	P	42	ILE	0	-0.016	-0.001	40.327	0.001	0.001	0.000	0.000	0.000	0.000
44	P	43	TRP	0	0.034	0.031	43.916	0.000	0.000	0.000	0.000	0.000	0.000
45	P	44	GLN	0	0.001	-0.010	44.894	0.000	0.000	0.000	0.000	0.000	0.000
46	P	45	SER	0	-0.006	-0.005	48.935	0.001	0.001	0.000	0.000	0.000	0.000
47	P	46	ASN	0	-0.036	-0.025	52.529	0.000	0.000	0.000	0.000	0.000	0.000
48	P	47	GLY	0	0.050	0.033	49.157	0.000	0.000	0.000	0.000	0.000	0.000
49	P	48	ILE	0	-0.026	-0.018	48.067	-0.002	-0.002	0.000	0.000	0.000	0.000
50	P	49	GLY	0	0.002	0.010	45.725	0.001	0.001	0.000	0.000	0.000	0.000
51	P	50	VAL	0	-0.023	-0.008	46.760	0.000	0.000	0.000	0.000	0.000	0.000
52	P	51	MET	0	-0.014	-0.017	39.379	0.000	0.000	0.000	0.000	0.000	0.000
53	P	52	GLY	0	0.050	0.030	43.071	0.002	0.002	0.000	0.000	0.000	0.000
54	P	53	THR	0	-0.051	-0.024	41.106	-0.001	-0.001	0.000	0.000	0.000	0.000
55	P	54	ARG	1	0.999	1.003	31.114	0.039	0.039	0.000	0.000	0.000	0.000
56	P	55	SER	0	-0.035	-0.011	35.547	0.002	0.002	0.000	0.000	0.000	0.000
57	P	56	ILE	0	0.029	0.011	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
58	P	57	THR	0	-0.022	-0.015	31.322	0.005	0.005	0.000	0.000	0.000	0.000
59	P	58	GLN	0	0.041	0.007	25.052	-0.008	-0.008	0.000	0.000	0.000	0.000
60	P	59	PRO	0	-0.057	-0.012	26.002	0.005	0.005	0.000	0.000	0.000	0.000
61	P	60	GLN	0	0.017	-0.002	26.468	-0.002	-0.002	0.000	0.000	0.000	0.000
62	P	61	ILE	0	-0.073	-0.027	20.655	-0.008	-0.008	0.000	0.000	0.000	0.000
63	P	62	GLU	-1	-0.894	-0.946	24.290	-0.006	-0.006	0.000	0.000	0.000	0.000
64	P	63	PHE	0	0.002	-0.009	17.489	-0.009	-0.009	0.000	0.000	0.000	0.000
65	P	64	LYS	1	0.885	0.929	20.899	0.036	0.036	0.000	0.000	0.000	0.000
66	P	65	LEU	0	-0.002	-0.006	20.466	0.007	0.007	0.000	0.000	0.000	0.000
67	P	66	GLU	-1	-0.908	-0.960	19.816	0.010	0.010	0.000	0.000	0.000	0.000
68	P	67	THR	0	-0.047	-0.044	20.268	0.012	0.012	0.000	0.000	0.000	0.000
69	P	68	PHE	0	-0.024	-0.031	18.290	-0.005	-0.005	0.000	0.000	0.000	0.000
70	P	69	GLY	0	0.028	0.016	20.956	0.012	0.012	0.000	0.000	0.000	0.000
71	P	70	GLU	-1	-0.909	-0.967	21.795	0.113	0.113	0.000	0.000	0.000	0.000
72	P	71	SER	0	-0.066	-0.041	25.466	-0.009	-0.009	0.000	0.000	0.000	0.000
73	P	72	LEU	0	0.076	0.027	28.403	0.002	0.002	0.000	0.000	0.000	0.000
74	P	73	GLU	-1	-0.944	-0.958	30.559	0.063	0.063	0.000	0.000	0.000	0.000
75	P	74	GLU	-1	-0.795	-0.891	23.612	0.119	0.119	0.000	0.000	0.000	0.000
76	P	75	ASN	0	0.038	0.032	24.895	0.011	0.011	0.000	0.000	0.000	0.000
77	P	76	TYR	0	0.006	0.002	27.116	-0.001	-0.001	0.000	0.000	0.000	0.000
78	P	77	GLN	0	-0.067	-0.026	27.970	-0.004	-0.004	0.000	0.000	0.000	0.000
79	P	78	LEU	0	0.002	0.000	21.943	0.004	0.004	0.000	0.000	0.000	0.000
80	P	79	MET	0	0.000	0.012	25.254	0.003	0.003	0.000	0.000	0.000	0.000
81	P	80	LYS	1	0.920	0.966	27.001	-0.061	-0.061	0.000	0.000	0.000	0.000
82	P	81	ASP	-1	-0.867	-0.941	26.148	0.085	0.085	0.000	0.000	0.000	0.000
83	P	82	PHE	0	0.023	0.012	20.389	0.000	0.000	0.000	0.000	0.000	0.000
84	P	83	VAL	0	0.027	0.007	24.901	-0.002	-0.002	0.000	0.000	0.000	0.000
85	P	84	ASN	0	-0.068	-0.052	27.687	-0.007	-0.007	0.000	0.000	0.000	0.000
86	P	85	ASP	-1	-0.779	-0.882	25.130	0.101	0.101	0.000	0.000	0.000	0.000
87	P	86	ILE	0	-0.046	-0.021	23.466	-0.001	-0.001	0.000	0.000	0.000	0.000
88	P	87	LEU	0	-0.039	-0.031	26.996	-0.004	-0.004	0.000	0.000	0.000	0.000
89	P	88	SER	0	-0.082	-0.020	29.204	-0.002	-0.002	0.000	0.000	0.000	0.000
90	P	89	LYS	1	0.897	0.963	26.904	-0.077	-0.077	0.000	0.000	0.000	0.000
91	P	90	LYS	1	0.903	0.961	30.043	-0.034	-0.034	0.000	0.000	0.000	0.000
92	P	91	PHE	0	-0.037	-0.018	25.018	-0.006	-0.006	0.000	0.000	0.000	0.000
93	P	92	VAL	0	0.023	0.023	22.268	0.008	0.008	0.000	0.000	0.000	0.000
94	P	93	THR	0	-0.002	-0.002	19.075	-0.008	-0.008	0.000	0.000	0.000	0.000
95	P	94	LEU	0	-0.029	-0.011	16.515	0.020	0.020	0.000	0.000	0.000	0.000
96	P	95	GLU	-1	-0.838	-0.904	11.622	0.281	0.281	0.000	0.000	0.000	0.000
97	P	96	TYR	0	-0.004	-0.024	12.512	-0.004	-0.004	0.000	0.000	0.000	0.000
98	P	97	GLN	0	0.008	0.001	7.465	0.129	0.129	0.000	0.000	0.000	0.000
99	P	98	THR	0	-0.022	-0.025	7.508	-0.039	-0.039	0.000	0.000	0.000	0.000
100	P	99	GLU	-1	-0.930	-0.968	5.152	-1.891	-1.891	0.000	0.000	0.000	0.000
101	P	100	ILE	0	-0.032	-0.010	7.299	0.139	0.139	0.000	0.000	0.000	0.000
102	P	101	PHE	0	0.004	0.018	10.485	0.066	0.066	0.000	0.000	0.000	0.000
103	P	102	GLN	0	-0.023	-0.028	10.381	-0.024	-0.024	0.000	0.000	0.000	0.000
104	P	103	VAL	0	-0.020	0.010	12.268	0.009	0.009	0.000	0.000	0.000	0.000
105	P	104	TYR	0	-0.006	-0.009	14.864	0.017	0.017	0.000	0.000	0.000	0.000
106	P	105	ALA	0	0.020	0.001	18.126	-0.019	-0.019	0.000	0.000	0.000	0.000
107	P	106	ASP	-1	-0.825	-0.866	21.045	0.059	0.059	0.000	0.000	0.000	0.000
108	P	107	LEU	0	-0.030	-0.033	21.235	-0.010	-0.010	0.000	0.000	0.000	0.000
109	P	108	ALA	0	0.076	0.026	25.283	0.007	0.007	0.000	0.000	0.000	0.000
110	P	109	LEU	0	-0.055	-0.011	27.140	-0.004	-0.004	0.000	0.000	0.000	0.000
111	P	110	ALA	0	-0.002	0.006	28.795	-0.001	-0.001	0.000	0.000	0.000	0.000
112	P	111	ASP	-1	-0.904	-0.946	29.871	0.006	0.006	0.000	0.000	0.000	0.000
113	P	112	VAL	0	0.020	-0.002	27.492	0.002	0.002	0.000	0.000	0.000	0.000
114	P	113	THR	0	-0.037	-0.004	29.389	-0.002	-0.002	0.000	0.000	0.000	0.000
115	P	114	LYS	1	0.927	0.951	29.912	-0.035	-0.035	0.000	0.000	0.000	0.000
116	P	115	THR	0	-0.072	-0.028	31.235	-0.003	-0.003	0.000	0.000	0.000	0.000
117	P	116	GLU	-1	-0.929	-0.972	32.688	0.026	0.026	0.000	0.000	0.000	0.000
118	P	117	GLY	0	0.015	-0.002	32.292	-0.003	-0.003	0.000	0.000	0.000	0.000
119	P	118	TYR	0	-0.093	-0.028	29.744	0.000	0.000	0.000	0.000	0.000	0.000
120	P	119	GLY	0	0.076	0.056	27.530	-0.004	-0.004	0.000	0.000	0.000	0.000
121	P	120	LYS	1	0.934	0.950	23.935	-0.046	-0.046	0.000	0.000	0.000	0.000
122	P	121	ASN	0	-0.028	-0.030	26.332	0.004	0.004	0.000	0.000	0.000	0.000
123	P	122	GLY	0	0.035	0.015	28.665	0.004	0.004	0.000	0.000	0.000	0.000
124	P	123	THR	0	-0.058	-0.009	23.959	0.000	0.000	0.000	0.000	0.000	0.000
125	P	124	PHE	0	-0.013	-0.015	25.274	-0.007	-0.007	0.000	0.000	0.000	0.000
126	P	125	SER	0	0.019	-0.002	24.190	0.001	0.001	0.000	0.000	0.000	0.000
127	P	126	GLU	-1	-0.797	-0.892	25.089	0.020	0.020	0.000	0.000	0.000	0.000
128	P	127	LYS	1	0.879	0.946	25.200	0.007	0.007	0.000	0.000	0.000	0.000
129	P	128	ILE	0	-0.010	-0.002	22.862	0.005	0.005	0.000	0.000	0.000	0.000
130	P	129	THR	0	0.038	-0.001	25.180	-0.007	-0.007	0.000	0.000	0.000	0.000
131	P	130	PHE	0	-0.033	-0.013	22.490	0.008	0.008	0.000	0.000	0.000	0.000
132	P	131	ASP	-1	-0.818	-0.908	26.727	-0.002	-0.002	0.000	0.000	0.000	0.000
133	P	132	ILE	0	-0.043	-0.035	24.341	0.005	0.005	0.000	0.000	0.000	0.000
134	P	133	ILE	0	-0.025	0.007	26.581	-0.001	-0.001	0.000	0.000	0.000	0.000
135	P	134	THR	0	-0.082	-0.047	24.688	-0.002	-0.002	0.000	0.000	0.000	0.000
136	P	135	LYS	1	0.831	0.909	21.503	0.052	0.052	0.000	0.000	0.000	0.000
137	P	136	TRP	0	0.008	0.015	17.688	-0.003	-0.003	0.000	0.000	0.000	0.000
138	P	137	TYR	0	0.000	-0.034	20.027	0.000	0.000	0.000	0.000	0.000	0.000
139	P	138	THR	0	0.018	0.001	17.156	0.005	0.005	0.000	0.000	0.000	0.000
140	P	139	TYR	0	0.027	0.011	19.776	-0.010	-0.010	0.000	0.000	0.000	0.000
141	P	140	GLU	-1	-0.846	-0.913	20.962	0.010	0.010	0.000	0.000	0.000	0.000
142	P	141	ASN	0	-0.029	-0.018	23.528	0.003	0.003	0.000	0.000	0.000	0.000
143	P	142	LEU	0	-0.005	0.011	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
144	P	143	THR	0	-0.024	-0.029	28.764	0.002	0.002	0.000	0.000	0.000	0.000
145	P	144	PHE	0	-0.024	0.001	31.884	-0.003	-0.003	0.000	0.000	0.000	0.000
146	P	145	ASP	-1	-0.857	-0.960	35.231	0.028	0.028	0.000	0.000	0.000	0.000
147	P	146	LYS	1	0.855	0.916	38.007	-0.011	-0.011	0.000	0.000	0.000	0.000
148	P	147	ILE	0	-0.045	-0.011	39.075	0.001	0.001	0.000	0.000	0.000	0.000
149	P	148	GLN	0	-0.041	-0.025	42.558	-0.002	-0.002	0.000	0.000	0.000	0.000
150	P	149	ASN	0	0.019	0.018	45.451	0.001	0.001	0.000	0.000	0.000	0.000
151	P	150	GLY	0	0.038	0.022	47.170	0.000	0.000	0.000	0.000	0.000	0.000
152	P	151	LYS	1	0.944	0.955	49.899	-0.008	-0.008	0.000	0.000	0.000	0.000
153	P	152	VAL	0	0.015	0.010	52.603	0.000	0.000	0.000	0.000	0.000	0.000
154	P	153	ILE	0	-0.003	-0.011	54.519	0.000	0.000	0.000	0.000	0.000	0.000
155	P	154	ALA	0	0.027	0.013	56.951	0.000	0.000	0.000	0.000	0.000	0.000
156	P	155	GLY	0	-0.001	-0.003	58.533	0.000	0.000	0.000	0.000	0.000	0.000
157	P	156	MET	0	-0.021	-0.005	54.474	0.000	0.000	0.000	0.000	0.000	0.000
158	P	157	SER	0	0.032	0.029	52.450	0.000	0.000	0.000	0.000	0.000	0.000
159	P	158	LYS	1	0.891	0.968	48.145	0.000	0.000	0.000	0.000	0.000	0.000
160	P	159	ILE	0	-0.001	-0.010	51.925	0.000	0.000	0.000	0.000	0.000	0.000
161	P	160	TYR	0	0.018	0.017	51.680	0.001	0.001	0.000	0.000	0.000	0.000
162	P	161	GLY	0	0.035	0.030	57.230	0.000	0.000	0.000	0.000	0.000	0.000
163	P	162	GLY	0	-0.008	-0.006	60.214	0.000	0.000	0.000	0.000	0.000	0.000
164	P	163	THR	0	0.028	0.009	63.858	0.000	0.000	0.000	0.000	0.000	0.000
165	P	164	ALA	0	0.031	0.023	64.182	0.000	0.000	0.000	0.000	0.000	0.000
166	P	165	PRO	0	-0.037	-0.018	61.084	0.000	0.000	0.000	0.000	0.000	0.000
167	P	166	GLY	0	0.041	0.026	60.285	0.000	0.000	0.000	0.000	0.000	0.000
168	P	167	ASN	0	-0.085	-0.062	58.546	0.000	0.000	0.000	0.000	0.000	0.000
169	P	168	TYR	0	0.022	0.019	52.468	0.000	0.000	0.000	0.000	0.000	0.000
170	P	169	LYS	1	0.926	0.951	56.889	-0.002	-0.002	0.000	0.000	0.000	0.000
171	P	170	TYR	0	0.036	0.030	50.738	0.000	0.000	0.000	0.000	0.000	0.000
172	P	171	ILE	0	0.047	0.027	55.801	0.000	0.000	0.000	0.000	0.000	0.000
173	P	172	LYS	1	1.005	0.980	55.401	-0.007	-0.007	0.000	0.000	0.000	0.000
174	P	173	GLY	0	0.034	0.021	53.489	0.000	0.000	0.000	0.000	0.000	0.000
175	P	174	THR	0	-0.005	-0.002	54.338	0.000	0.000	0.000	0.000	0.000	0.000
176	P	175	SER	0	-0.105	-0.119	53.034	0.000	0.000	0.000	0.000	0.000	0.000
177	P	176	TYR	0	0.019	0.048	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	177	THR	0	-0.004	0.021	49.118	0.001	0.001	0.000	0.000	0.000	0.000
179	P	178	TYR	0	0.044	0.004	45.280	-0.002	-0.002	0.000	0.000	0.000	0.000
180	P	179	TYR	0	-0.034	-0.017	47.719	0.001	0.001	0.000	0.000	0.000	0.000
181	P	180	GLY	0	0.037	0.005	45.663	0.001	0.001	0.000	0.000	0.000	0.000
182	P	181	GLU	-1	-0.902	-0.941	39.617	0.005	0.005	0.000	0.000	0.000	0.000
183	P	182	SER	0	-0.013	-0.010	42.667	0.000	0.000	0.000	0.000	0.000	0.000
184	P	183	ASP	-1	-0.800	-0.917	40.596	-0.002	-0.002	0.000	0.000	0.000	0.000
185	P	184	ILE	0	-0.007	-0.003	40.715	0.000	0.000	0.000	0.000	0.000	0.000
186	P	185	ASP	-1	-0.821	-0.911	40.390	0.007	0.007	0.000	0.000	0.000	0.000
187	P	186	ARG	1	0.908	0.969	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
188	P	187	LEU	0	-0.016	0.005	35.331	0.000	0.000	0.000	0.000	0.000	0.000
189	P	188	SER	0	-0.087	-0.045	36.166	0.003	0.003	0.000	0.000	0.000	0.000
190	P	189	ARG	1	0.868	0.930	36.872	0.001	0.001	0.000	0.000	0.000	0.000
191	P	190	TRP	0	0.034	0.021	29.536	0.002	0.002	0.000	0.000	0.000	0.000
192	P	191	ASP	-1	-0.822	-0.910	32.279	-0.015	-0.015	0.000	0.000	0.000	0.000
193	P	192	ILE	0	-0.022	0.001	31.275	-0.001	-0.001	0.000	0.000	0.000	0.000
194	P	193	LYS	1	0.857	0.903	28.989	0.016	0.016	0.000	0.000	0.000	0.000
195	P	194	GLU	-1	-0.952	-0.983	25.035	-0.047	-0.047	0.000	0.000	0.000	0.000
196	P	195	GLU	-1	-0.853	-0.915	27.701	-0.025	-0.025	0.000	0.000	0.000	0.000
197	P	196	ILE	0	-0.048	-0.026	26.956	0.001	0.001	0.000	0.000	0.000	0.000
198	P	197	PHE	0	-0.063	-0.034	24.217	-0.002	-0.002	0.000	0.000	0.000	0.000
199	P	198	SER	0	-0.019	-0.009	28.983	0.000	0.000	0.000	0.000	0.000	0.000
200	P	199	PHE	0	0.014	-0.004	29.215	0.001	0.001	0.000	0.000	0.000	0.000
201	P	200	MET	0	0.009	0.020	30.159	0.001	0.001	0.000	0.000	0.000	0.000
202	P	201	GLY	0	0.027	0.010	31.449	0.001	0.001	0.000	0.000	0.000	0.000
203	P	202	ILE	0	-0.025	0.006	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
204	P	203	LEU	0	0.005	-0.002	36.045	-0.001	-0.001	0.000	0.000	0.000	0.000
205	P	204	TYR	0	0.077	0.033	36.491	0.001	0.001	0.000	0.000	0.000	0.000
206	P	205	PRO	0	0.006	-0.004	41.466	-0.002	-0.002	0.000	0.000	0.000	0.000
207	P	206	LYS	1	0.911	0.970	45.015	-0.014	-0.014	0.000	0.000	0.000	0.000
208	P	207	LEU	0	-0.041	-0.028	47.223	0.000	0.000	0.000	0.000	0.000	0.000
209	P	208	PRO	0	0.065	0.025	50.743	0.000	0.000	0.000	0.000	0.000	0.000
210	P	209	LYS	1	0.917	0.945	52.734	-0.012	-0.012	0.000	0.000	0.000	0.000
211	P	210	THR	0	-0.017	-0.003	51.139	-0.001	-0.001	0.000	0.000	0.000	0.000
212	P	211	PRO	0	0.003	0.004	49.703	0.001	0.001	0.000	0.000	0.000	0.000
213	P	212	ALA	0	0.008	-0.001	45.168	0.000	0.000	0.000	0.000	0.000	0.000
214	P	213	GLY	0	0.023	0.010	42.615	0.000	0.000	0.000	0.000	0.000	0.000
215	P	214	VAL	0	-0.004	0.004	38.152	0.000	0.000	0.000	0.000	0.000	0.000
216	P	215	ARG	1	0.838	0.910	41.303	-0.002	-0.002	0.000	0.000	0.000	0.000
217	P	216	PHE	0	0.000	0.004	35.216	0.001	0.001	0.000	0.000	0.000	0.000
218	P	217	LEU	0	-0.020	-0.016	40.033	0.000	0.000	0.000	0.000	0.000	0.000
219	P	218	ASP	-1	-0.791	-0.901	39.628	-0.011	-0.011	0.000	0.000	0.000	0.000
220	P	219	ASP	-1	-0.911	-0.972	38.593	-0.018	-0.018	0.000	0.000	0.000	0.000
221	P	220	ILE	0	-0.096	-0.033	40.315	0.000	0.000	0.000	0.000	0.000	0.000
222	P	221	GLY	0	-0.031	-0.007	42.944	0.001	0.001	0.000	0.000	0.000	0.000
223	P	222	ASN	0	-0.030	-0.018	44.258	0.002	0.002	0.000	0.000	0.000	0.000
224	P	223	GLU	-1	-0.809	-0.883	44.230	0.002	0.002	0.000	0.000	0.000	0.000
225	P	224	TYR	0	0.011	0.019	37.620	0.000	0.000	0.000	0.000	0.000	0.000
226	P	225	THR	0	-0.038	-0.041	39.976	0.000	0.000	0.000	0.000	0.000	0.000
227	P	226	ALA	0	-0.003	0.002	42.324	0.000	0.000	0.000	0.000	0.000	0.000
228	P	227	ILE	0	0.019	0.033	38.783	0.000	0.000	0.000	0.000	0.000	0.000
229	P	228	VAL	0	-0.033	-0.021	42.764	0.001	0.001	0.000	0.000	0.000	0.000
230	P	229	PHE	0	0.048	0.020	42.155	0.000	0.000	0.000	0.000	0.000	0.000
231	P	230	LYS	1	0.921	0.959	47.625	-0.012	-0.012	0.000	0.000	0.000	0.000
232	P	231	THR	0	0.004	0.006	48.153	0.000	0.000	0.000	0.000	0.000	0.000
233	P	232	GLU	-1	-0.929	-0.965	51.290	0.012	0.012	0.000	0.000	0.000	0.000
234	P	233	GLN	0	-0.038	-0.020	52.132	0.001	0.001	0.000	0.000	0.000	0.000
235	P	234	VAL	0	-0.006	-0.012	48.929	0.000	0.000	0.000	0.000	0.000	0.000
236	P	235	GLN	0	-0.006	-0.008	45.295	0.002	0.002	0.000	0.000	0.000	0.000
237	P	236	ASP	-1	-0.858	-0.922	43.591	0.027	0.027	0.000	0.000	0.000	0.000
238	P	237	TYR	0	-0.020	-0.018	38.118	0.000	0.000	0.000	0.000	0.000	0.000
239	P	238	ILE	0	-0.035	-0.015	40.752	0.000	0.000	0.000	0.000	0.000	0.000
240	P	239	LEU	0	-0.012	0.009	34.464	0.000	0.000	0.000	0.000	0.000	0.000
241	P	240	ILE	0	-0.013	-0.020	36.040	-0.002	-0.002	0.000	0.000	0.000	0.000
242	P	241	ASN	0	0.062	0.015	31.425	0.000	0.000	0.000	0.000	0.000	0.000
243	P	242	THR	0	0.043	0.022	33.929	-0.001	-0.001	0.000	0.000	0.000	0.000
244	P	243	ASP	-1	-0.879	-0.935	30.382	0.024	0.024	0.000	0.000	0.000	0.000
245	P	244	VAL	0	0.002	-0.016	32.843	0.000	0.000	0.000	0.000	0.000	0.000
246	P	245	ASN	0	-0.065	-0.028	31.547	-0.001	-0.001	0.000	0.000	0.000	0.000
247	P	246	ASP	-1	-0.958	-0.990	32.547	0.040	0.040	0.000	0.000	0.000	0.000
248	P	247	GLU	-1	-0.847	-0.872	34.561	0.014	0.014	0.000	0.000	0.000	0.000
249	P	248	THR	0	-0.043	-0.020	36.414	0.001	0.001	0.000	0.000	0.000	0.000
250	P	249	TYR	0	-0.016	-0.040	38.380	-0.001	-0.001	0.000	0.000	0.000	0.000
251	P	250	GLN	0	0.013	0.010	38.546	0.001	0.001	0.000	0.000	0.000	0.000
252	P	251	GLY	0	-0.001	0.012	41.330	0.001	0.001	0.000	0.000	0.000	0.000
253	P	252	TRP	0	0.006	0.001	38.946	0.001	0.001	0.000	0.000	0.000	0.000
254	P	253	LYS	1	0.904	0.954	43.441	-0.023	-0.023	0.000	0.000	0.000	0.000
255	P	254	GLY	0	-0.003	-0.006	45.378	0.000	0.000	0.000	0.000	0.000	0.000
256	P	255	THR	0	-0.033	-0.028	42.238	0.001	0.001	0.000	0.000	0.000	0.000
257	P	256	THR	0	-0.013	0.001	43.828	0.001	0.001	0.000	0.000	0.000	0.000
258	P	257	ALA	0	0.024	0.027	42.216	-0.001	-0.001	0.000	0.000	0.000	0.000
259	P	258	LEU	0	-0.001	-0.010	44.191	-0.001	-0.001	0.000	0.000	0.000	0.000
260	P	259	ASN	0	0.019	0.000	44.653	0.000	0.000	0.000	0.000	0.000	0.000
261	P	260	LEU	0	-0.004	-0.019	44.426	-0.001	-0.001	0.000	0.000	0.000	0.000
262	P	261	PHE	0	0.056	0.041	44.014	-0.001	-0.001	0.000	0.000	0.000	0.000
263	P	262	PRO	0	-0.061	-0.046	46.124	-0.001	-0.001	0.000	0.000	0.000	0.000
264	P	263	VAL	0	-0.031	-0.017	48.548	-0.001	-0.001	0.000	0.000	0.000	0.000
265	P	264	MET	0	-0.030	0.010	43.178	0.000	0.000	0.000	0.000	0.000	0.000
266	P	265	ASP	-1	-0.915	-0.951	48.004	0.005	0.005	0.000	0.000	0.000	0.000
267	P	266	PHE	0	-0.021	-0.037	47.674	-0.001	-0.001	0.000	0.000	0.000	0.000
268	P	267	GLU	-1	-0.953	-0.959	48.323	0.001	0.001	0.000	0.000	0.000	0.000
269	P	268	ARG	1	0.842	0.896	46.967	-0.005	-0.005	0.000	0.000	0.000	0.000
270	P	269	TYR	0	-0.081	-0.034	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
271	P	270	ARG	1	0.951	0.976	44.607	0.003	0.003	0.000	0.000	0.000	0.000
272	P	271	THR	0	-0.014	-0.021	40.332	0.000	0.000	0.000	0.000	0.000	0.000
273	P	272	ARG	1	1.010	1.023	36.195	-0.005	-0.005	0.000	0.000	0.000	0.000
274	P	273	ILE	0	-0.077	-0.035	35.584	0.001	0.001	0.000	0.000	0.000	0.000
275	P	274	ILE	0	-0.030	-0.009	33.581	0.000	0.000	0.000	0.000	0.000	0.000
276	P	275	GLU	-1	-0.896	-0.945	34.181	-0.017	-0.017	0.000	0.000	0.000	0.000
277	P	276	LYS	1	0.898	0.944	31.285	0.034	0.034	0.000	0.000	0.000	0.000
278	P	277	GLY	0	0.042	0.021	35.109	0.000	0.000	0.000	0.000	0.000	0.000
279	P	278	GLN	0	-0.029	-0.013	35.770	-0.001	-0.001	0.000	0.000	0.000	0.000
280	P	279	MET	0	-0.033	0.013	35.659	0.001	0.001	0.000	0.000	0.000	0.000
281	P	280	GLU	-1	-0.877	-0.945	37.870	0.002	0.002	0.000	0.000	0.000	0.000
282	P	281	LEU	0	0.020	0.005	37.803	0.001	0.001	0.000	0.000	0.000	0.000
283	P	282	ILE	0	-0.027	-0.015	41.530	-0.001	-0.001	0.000	0.000	0.000	0.000
284	P	283	ASN	0	-0.027	-0.019	45.008	0.001	0.001	0.000	0.000	0.000	0.000
285	P	284	LEU	0	0.045	0.036	40.081	0.001	0.001	0.000	0.000	0.000	0.000
286	P	285	SER	0	-0.136	-0.071	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
287	P	286	LYS	1	0.967	0.992	34.939	-0.035	-0.035	0.000	0.000	0.000	0.000
288	P	287	ALA	0	-0.009	-0.003	36.138	0.000	0.000	0.000	0.000	0.000	0.000
289	P	288	GLU	-1	-0.873	-0.899	31.256	0.042	0.042	0.000	0.000	0.000	0.000
290	P	289	PHE	0	0.025	-0.011	30.390	0.000	0.000	0.000	0.000	0.000	0.000
291	P	290	LYS	1	0.849	0.927	23.856	-0.070	-0.070	0.000	0.000	0.000	0.000
292	P	291	ILE	0	-0.008	-0.015	26.711	-0.002	-0.002	0.000	0.000	0.000	0.000
293	P	292	LYS	1	0.944	0.999	24.636	-0.026	-0.026	0.000	0.000	0.000	0.000
294	P	293	ARG	1	0.893	0.930	22.168	0.005	0.005	0.000	0.000	0.000	0.000
295	P	294	LYS	1	0.863	0.925	23.529	0.026	0.026	0.000	0.000	0.000	0.000
296	P	295	ALA	0	0.016	0.010	20.950	-0.006	-0.006	0.000	0.000	0.000	0.000
297	P	296	ASP	-1	-0.895	-0.943	22.667	-0.034	-0.034	0.000	0.000	0.000	0.000
298	P	297	PHE	0	-0.044	-0.037	20.380	0.004	0.004	0.000	0.000	0.000	0.000
299	P	298	VAL	-1	-0.907	-0.940	15.917	-0.156	-0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:0:ACE )