FMO DATABASE

FMODB ID: R13Q8

Calculation Name: 3PWZ-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PWZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q88IJ7

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	272
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3565095.61861
FMO2-HF: Nuclear repulsion	3462942.308775
FMO2-HF: Total energy	-102153.309834
FMO2-MP2: Total energy	-102457.597507

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.
-4.245	-2.065	8.627	-5.879	-4.93	-0.048

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 : -0.005 / q_NPA : -0.021

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	ASP	-1	-0.868	-0.913	3.827	-0.069	0.817	-0.005	-0.355	-0.526	-0.001
4	A	4	ARG	1	0.867	0.928	4.948	0.718	0.741	0.000	-0.007	-0.017	0.000
5	A	5	TYR	0	0.020	0.014	7.214	0.025	0.025	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.020	0.006	9.555	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.046	0.010	12.188	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.008	0.006	15.460	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	-0.001	18.548	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.900	0.995	21.954	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.015	-0.006	24.480	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.036	0.003	18.190	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.006	-0.008	19.487	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.011	0.018	19.964	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.017	-0.010	16.366	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.993	0.990	17.604	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.001	0.004	14.847	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.030	0.005	11.225	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.006	0.015	11.090	0.096	0.096	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.013	0.007	12.988	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.028	0.007	10.079	0.048	0.048	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.020	0.017	8.263	0.110	0.110	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.008	-0.011	9.322	0.104	0.104	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.012	-0.003	11.502	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.005	-0.005	6.522	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.038	-0.012	8.665	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.001	0.007	9.777	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.040	-0.021	11.548	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.059	-0.022	9.497	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.001	0.011	7.629	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.001	0.006	2.494	0.566	-0.678	2.419	-0.389	-0.786	0.000
32	A	32	LEU	0	-0.037	-0.010	3.102	-1.765	-1.217	0.348	-0.420	-0.477	-0.003
33	A	33	GLU	-1	-0.902	-0.944	2.363	-3.387	-1.392	5.864	-4.689	-3.170	-0.044
34	A	34	TYR	0	-0.007	-0.028	4.257	-0.524	-0.552	0.001	-0.019	0.046	0.000
35	A	35	GLY	0	0.034	0.015	7.961	0.049	0.049	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.032	-0.036	10.560	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.007	0.006	14.365	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.897	-0.964	16.998	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.011	-0.009	20.589	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.022	-0.009	22.600	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.047	-0.051	25.793	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.860	-0.912	29.018	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.906	-0.956	25.559	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.030	0.019	21.616	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.763	-0.894	23.094	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.015	0.004	23.439	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.035	0.021	20.088	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.032	-0.008	18.910	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.031	-0.027	18.730	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.015	0.016	17.342	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.011	0.012	10.537	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.917	0.968	14.632	0.083	0.083	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.098	-0.048	16.118	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.813	-0.897	12.820	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.012	-0.007	12.501	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.048	-0.013	10.923	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.933	0.956	9.673	0.579	0.579	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.013	0.006	12.100	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.030	-0.009	12.714	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.023	0.017	15.038	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.011	0.003	17.088	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.002	-0.022	19.799	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.024	0.019	22.419	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.029	0.001	24.856	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.036	0.007	23.307	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.908	0.960	23.683	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	0.015	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.835	0.893	27.251	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.026	-0.003	23.229	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.031	-0.016	24.974	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.934	-0.993	27.424	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.011	0.004	23.322	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.024	0.007	24.711	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.771	-0.898	25.534	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.816	0.900	25.960	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.927	0.977	25.915	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.032	0.013	25.931	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.862	-0.943	27.962	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.919	0.945	25.191	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.009	0.000	26.702	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.055	-0.033	28.728	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.028	0.037	32.124	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.006	-0.022	29.959	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.787	0.893	31.742	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.022	-0.026	27.961	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.020	0.022	23.674	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.025	0.011	21.837	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.025	0.024	18.202	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.001	17.828	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.906	0.954	15.386	0.051	0.051	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.028	-0.019	14.905	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.882	-0.945	16.698	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.968	-0.948	19.097	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.067	-0.012	21.558	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.770	0.909	22.515	0.057	0.057	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.011	-0.007	20.718	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.022	0.001	21.007	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.032	0.001	21.159	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.783	-0.889	21.478	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.082	-0.054	23.360	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.036	0.008	19.118	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.840	-0.922	23.657	0.067	0.067	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.005	0.001	25.434	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.020	0.025	24.258	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.025	0.004	24.328	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.034	-0.020	25.006	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.006	0.000	28.277	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.974	0.999	24.175	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.778	-0.864	26.639	0.095	0.095	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.020	-0.019	28.024	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.864	-0.938	31.478	0.044	0.044	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.996	-0.994	28.243	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.126	-0.074	24.923	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.064	-0.028	29.164	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.031	0.026	32.517	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.881	-0.919	34.584	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.013	0.007	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.010	-0.016	35.480	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.971	0.999	38.405	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.111	-0.082	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.847	0.917	39.615	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.809	0.905	43.311	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.026	0.015	38.305	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.005	0.008	41.347	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.032	-0.018	36.241	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.001	0.006	38.714	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.031	0.010	37.885	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.011	-0.010	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.021	-0.011	35.271	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.019	-0.005	31.650	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.029	0.018	30.208	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.054	0.027	31.209	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.841	0.927	33.022	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.008	0.006	29.950	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.021	0.006	30.593	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.012	0.001	32.164	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.023	0.013	32.630	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.005	-0.006	29.943	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.066	0.021	31.841	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.028	-0.016	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.032	-0.014	34.008	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.003	0.019	35.002	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.047	-0.020	36.821	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.018	0.038	39.128	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.090	-0.055	41.762	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.879	-0.953	44.513	0.020	0.020	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.004	0.015	38.269	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.012	0.002	42.479	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.001	0.011	40.000	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.036	0.023	42.459	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.048	-0.045	41.663	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ARG	1	1.010	0.994	43.967	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.848	-0.926	43.595	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.018	-0.002	44.905	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.036	0.034	46.992	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.897	0.958	39.558	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.012	-0.001	42.736	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.020	-0.009	43.778	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.003	0.001	43.034	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.022	-0.002	37.654	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.953	0.981	41.702	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.026	-0.022	44.252	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.896	-0.925	39.367	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.062	-0.034	37.750	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.949	-0.961	41.843	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.053	0.043	41.000	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.006	-0.019	44.283	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.882	0.938	43.257	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.024	0.006	41.176	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.868	0.932	44.328	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.046	-0.015	44.379	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.013	-0.031	46.435	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.974	0.979	47.162	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.047	0.012	42.217	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.868	-0.939	48.710	0.017	0.017	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.042	-0.014	51.691	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.057	-0.029	46.346	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.966	50.871	0.018	0.018	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.008	53.948	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.063	-0.008	50.222	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.041	0.025	49.178	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.027	-0.034	44.104	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.765	-0.862	43.149	0.031	0.031	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.000	0.009	37.208	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.016	0.010	39.847	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.005	34.064	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.046	0.025	36.325	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.001	-0.003	33.876	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.091	-0.053	34.766	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.011	-0.015	34.105	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.040	0.030	35.277	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.011	-0.053	34.880	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.100	-0.071	30.497	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.069	-0.059	34.195	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.014	0.009	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.819	-0.889	38.851	0.029	0.029	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.033	-0.040	40.596	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.030	-0.009	40.509	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.047	-0.020	43.313	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.008	-0.020	43.016	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.024	0.018	47.357	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.006	0.000	48.197	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.835	-0.922	48.632	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.040	0.001	45.748	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.085	-0.060	42.196	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.038	0.034	46.173	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.921	-0.963	48.151	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.070	-0.012	42.541	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.029	0.006	41.566	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.058	-0.021	34.626	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.012	0.018	38.501	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.041	-0.059	28.508	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.769	-0.833	32.719	0.046	0.046	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.038	-0.002	29.838	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.080	-0.028	29.061	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.055	-0.083	23.419	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.010	0.010	27.934	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.791	0.923	28.853	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.033	0.028	32.113	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	-0.010	34.589	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.003	0.003	34.892	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.032	0.001	37.782	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.027	0.009	37.543	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.024	0.017	34.844	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.882	0.951	39.541	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.009	0.008	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.006	-0.009	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.834	0.890	41.190	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-1.013	-0.998	44.208	0.031	0.031	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.039	-0.031	46.928	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.040	0.031	47.022	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.066	-0.031	45.339	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.006	0.031	41.039	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.904	0.950	35.315	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.003	-0.013	37.013	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.013	0.007	31.690	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.803	-0.912	29.198	0.084	0.084	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.037	0.017	28.072	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.052	-0.027	23.486	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.072	0.023	23.528	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.009	0.017	23.983	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.075	-0.032	20.311	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.026	0.000	18.432	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.757	-0.856	19.257	0.133	0.133	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.071	-0.037	18.990	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.060	-0.015	15.886	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.030	0.007	16.218	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.926	-0.957	17.344	0.068	0.068	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.024	-0.015	16.071	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.019	-0.009	9.530	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.013	0.000	13.860	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.011	-0.003	16.481	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.071	-0.049	11.947	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.784	0.874	7.547	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.002	0.024	12.815	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.016	-0.015	13.086	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.954	0.963	15.641	-0.087	-0.087	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.019	0.019	14.343	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.825	-0.921	16.431	0.159	0.159	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.019	-0.038	17.899	0.028	0.028	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.914	0.956	20.148	-0.143	-0.143	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.004	0.010	19.243	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.036	0.009	16.129	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.046	0.015	19.132	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.006	0.025	22.448	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.074	-0.032	18.375	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.020	0.000	18.351	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.000	0.015	22.323	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.042	-0.017	25.929	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.023	-0.012	28.553	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.010	31.782	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	GLU	-2	-1.799	-1.868	34.446	0.117	0.117	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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