FMO DATABASE

FMODB ID: J3689

Calculation Name: 3ZIK-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIK

Chain ID: A

ChEMBL ID:

UniProt ID: Q75E93

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	374
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5811788.834725
FMO2-HF: Nuclear repulsion	5662889.29239
FMO2-HF: Total energy	-148899.542336
FMO2-MP2: Total energy	-149332.445336

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:188:ACE )

Summations of interaction energy for fragment #1(A:188: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.
-0.349	0.938	-0.004	-0.466	-0.816	-0.001

Interaction energy analysis for fragmet #1(A:188:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.001

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	190	HIS	0	0.014	0.038	3.875	0.729	1.638	-0.004	-0.408	-0.496	-0.001
4	A	191	PHE	0	0.012	-0.006	6.433	0.286	0.286	0.000	0.000	0.000	0.000
5	A	192	ASN	0	-0.054	-0.039	5.893	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	193	GLU	-1	-0.927	-0.957	7.457	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	194	LEU	0	-0.041	0.005	10.051	0.092	0.092	0.000	0.000	0.000	0.000
8	A	195	ARG	1	0.943	0.970	13.078	0.146	0.146	0.000	0.000	0.000	0.000
9	A	196	THR	0	-0.036	-0.017	16.255	0.016	0.016	0.000	0.000	0.000	0.000
10	A	197	MET	0	0.053	0.019	18.146	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	198	GLY	0	0.015	0.009	19.996	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	199	GLU	-1	-0.816	-0.909	15.137	-0.184	-0.184	0.000	0.000	0.000	0.000
13	A	200	THR	0	-0.036	-0.029	15.455	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	201	LEU	0	0.005	-0.008	16.530	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	202	LYS	1	0.961	0.987	16.414	0.127	0.127	0.000	0.000	0.000	0.000
16	A	203	TYR	0	-0.049	-0.017	8.653	0.043	0.043	0.000	0.000	0.000	0.000
17	A	204	SER	0	-0.002	-0.002	14.146	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	205	GLU	-1	-0.919	-0.949	16.263	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	206	ASP	-1	-0.759	-0.881	16.627	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	207	LEU	0	-0.007	0.003	15.596	0.009	0.009	0.000	0.000	0.000	0.000
21	A	208	ASP	-1	-0.774	-0.881	18.338	-0.193	-0.193	0.000	0.000	0.000	0.000
22	A	209	PHE	0	-0.039	-0.008	21.249	0.023	0.023	0.000	0.000	0.000	0.000
23	A	210	ILE	0	-0.062	-0.014	18.491	0.017	0.017	0.000	0.000	0.000	0.000
24	A	211	LEU	0	-0.035	-0.014	20.541	0.009	0.009	0.000	0.000	0.000	0.000
25	A	212	SER	0	-0.049	-0.033	23.760	0.014	0.014	0.000	0.000	0.000	0.000
26	A	213	ASP	-1	-0.849	-0.953	26.818	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	214	ASN	0	-0.089	-0.045	27.933	0.013	0.013	0.000	0.000	0.000	0.000
28	A	215	SER	0	-0.066	-0.030	25.002	0.007	0.007	0.000	0.000	0.000	0.000
29	A	216	MET	0	-0.040	-0.024	27.197	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	217	THR	0	0.007	0.019	29.696	0.004	0.004	0.000	0.000	0.000	0.000
31	A	218	THR	0	0.034	0.016	31.729	0.004	0.004	0.000	0.000	0.000	0.000
32	A	219	PRO	0	0.055	0.016	31.184	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	220	GLU	-1	-0.957	-0.984	30.108	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	221	HIS	0	-0.014	-0.004	28.223	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	222	ARG	1	0.931	0.985	26.623	0.090	0.090	0.000	0.000	0.000	0.000
36	A	223	ARG	1	0.880	0.952	25.527	0.046	0.046	0.000	0.000	0.000	0.000
37	A	224	ASN	0	-0.008	-0.027	24.419	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	225	ASN	0	0.023	0.024	22.062	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	226	MET	0	0.018	0.035	20.780	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	227	LEU	0	-0.062	-0.043	20.089	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	228	ARG	1	0.777	0.882	17.026	0.138	0.138	0.000	0.000	0.000	0.000
42	A	229	LEU	0	0.084	0.057	15.338	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	230	CYS	0	-0.034	-0.016	15.242	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	231	LEU	0	-0.051	-0.026	14.450	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	232	ASP	-1	-0.857	-0.929	11.820	-0.223	-0.223	0.000	0.000	0.000	0.000
46	A	233	MET	0	-0.057	-0.042	10.556	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	234	MET	0	-0.111	-0.041	10.353	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	235	ASN	0	-0.052	-0.027	9.252	0.077	0.077	0.000	0.000	0.000	0.000
49	A	236	ASN	0	-0.051	0.003	6.028	0.320	0.320	0.000	0.000	0.000	0.000
50	A	237	GLU	-1	-0.845	-0.937	4.691	-0.839	-0.734	0.000	-0.008	-0.097	0.000
51	A	238	ASP	-1	-0.812	-0.920	4.588	-2.035	-1.762	0.000	-0.050	-0.223	0.000
52	A	239	LEU	0	0.003	0.022	6.357	0.475	0.475	0.000	0.000	0.000	0.000
53	A	240	CYS	0	-0.005	0.011	9.156	0.232	0.232	0.000	0.000	0.000	0.000
54	A	241	GLN	0	0.005	-0.009	7.060	-0.131	-0.131	0.000	0.000	0.000	0.000
55	A	242	TYR	0	-0.001	0.016	10.404	0.163	0.163	0.000	0.000	0.000	0.000
56	A	243	ILE	0	0.021	0.001	12.168	0.112	0.112	0.000	0.000	0.000	0.000
57	A	244	VAL	0	-0.001	-0.001	14.030	0.070	0.070	0.000	0.000	0.000	0.000
58	A	245	LYS	1	0.879	0.945	14.323	0.394	0.394	0.000	0.000	0.000	0.000
59	A	246	TYR	0	-0.061	-0.034	14.185	0.063	0.063	0.000	0.000	0.000	0.000
60	A	247	ARG	1	0.782	0.871	17.266	0.275	0.275	0.000	0.000	0.000	0.000
61	A	248	HIS	0	-0.045	-0.002	18.996	0.014	0.014	0.000	0.000	0.000	0.000
62	A	249	ARG	1	0.897	0.921	19.786	0.159	0.159	0.000	0.000	0.000	0.000
63	A	250	GLU	-1	-0.804	-0.875	22.161	-0.178	-0.178	0.000	0.000	0.000	0.000
64	A	251	VAL	0	0.044	0.011	18.154	0.011	0.011	0.000	0.000	0.000	0.000
65	A	252	TRP	0	-0.029	-0.011	21.369	0.011	0.011	0.000	0.000	0.000	0.000
66	A	253	GLU	-1	-0.899	-0.977	23.306	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	254	TRP	0	0.088	0.053	21.956	0.007	0.007	0.000	0.000	0.000	0.000
68	A	255	CYS	0	-0.041	-0.029	21.050	0.009	0.009	0.000	0.000	0.000	0.000
69	A	256	PHE	0	-0.008	-0.015	23.409	0.014	0.014	0.000	0.000	0.000	0.000
70	A	257	GLN	0	0.001	0.014	27.688	0.012	0.012	0.000	0.000	0.000	0.000
71	A	258	GLY	0	0.007	0.011	29.985	0.007	0.007	0.000	0.000	0.000	0.000
72	A	259	THR	0	-0.039	-0.009	29.529	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	260	ASP	-1	-0.829	-0.938	31.862	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	261	PRO	0	0.031	0.034	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	262	LYS	1	0.954	0.969	34.216	0.037	0.037	0.000	0.000	0.000	0.000
76	A	263	GLN	0	-0.003	0.012	31.550	0.005	0.005	0.000	0.000	0.000	0.000
77	A	264	LYS	1	0.794	0.883	30.741	0.029	0.029	0.000	0.000	0.000	0.000
78	A	265	VAL	0	-0.003	-0.005	25.710	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	266	THR	0	0.001	-0.010	26.027	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	267	SER	0	0.086	0.035	26.098	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	268	LEU	0	-0.031	-0.007	23.670	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	269	LEU	0	-0.051	-0.028	21.084	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	270	GLN	0	0.011	-0.034	21.637	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	271	CYS	0	-0.044	-0.005	23.422	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	272	PHE	0	0.022	-0.001	14.405	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	273	ILE	0	0.012	-0.009	17.974	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	274	ALA	0	-0.016	-0.012	19.213	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	275	ASP	-1	-0.774	-0.857	19.551	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	276	LYS	1	0.881	0.959	10.719	0.314	0.314	0.000	0.000	0.000	0.000
90	A	277	ILE	0	-0.031	-0.025	14.735	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	278	PRO	0	0.039	0.056	17.072	0.014	0.014	0.000	0.000	0.000	0.000
92	A	279	LEU	0	-0.013	-0.006	19.970	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	280	LEU	0	0.017	-0.003	22.288	0.010	0.010	0.000	0.000	0.000	0.000
94	A	281	ARG	1	0.913	0.920	24.055	0.094	0.094	0.000	0.000	0.000	0.000
95	A	282	HIS	0	0.013	0.024	26.917	0.007	0.007	0.000	0.000	0.000	0.000
96	A	283	ASP	-1	-0.823	-0.895	26.113	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	284	LYS	1	1.047	0.996	28.508	0.094	0.094	0.000	0.000	0.000	0.000
98	A	285	ARG	1	0.805	0.893	26.915	0.126	0.126	0.000	0.000	0.000	0.000
99	A	286	TRP	0	0.024	0.021	23.554	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	287	ALA	0	-0.001	0.001	28.975	0.004	0.004	0.000	0.000	0.000	0.000
101	A	288	MET	0	-0.058	-0.014	29.129	0.001	0.001	0.000	0.000	0.000	0.000
102	A	289	LEU	0	-0.055	-0.013	26.273	0.002	0.002	0.000	0.000	0.000	0.000
103	A	290	SER	0	0.015	0.028	30.714	0.004	0.004	0.000	0.000	0.000	0.000
104	A	291	LEU	0	0.095	0.025	33.304	0.001	0.001	0.000	0.000	0.000	0.000
105	A	292	GLU	-1	-0.880	-0.934	35.373	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	293	ASN	0	0.021	-0.004	37.077	0.004	0.004	0.000	0.000	0.000	0.000
107	A	294	PHE	0	-0.062	-0.036	28.729	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	295	ILE	0	0.015	-0.004	29.367	0.002	0.002	0.000	0.000	0.000	0.000
109	A	296	LEU	0	0.002	0.023	33.141	0.003	0.003	0.000	0.000	0.000	0.000
110	A	297	PRO	0	-0.001	-0.021	36.369	0.003	0.003	0.000	0.000	0.000	0.000
111	A	298	LEU	0	-0.061	-0.026	29.849	0.002	0.002	0.000	0.000	0.000	0.000
112	A	299	ALA	0	-0.015	-0.010	33.077	0.002	0.002	0.000	0.000	0.000	0.000
113	A	300	THR	0	-0.045	-0.017	33.983	0.004	0.004	0.000	0.000	0.000	0.000
114	A	301	ASP	-1	-0.830	-0.896	36.038	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	302	GLU	-1	-0.845	-0.934	35.088	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	303	VAL	0	-0.048	-0.002	35.316	0.002	0.002	0.000	0.000	0.000	0.000
117	A	304	PHE	0	0.035	0.011	27.485	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	305	PRO	0	-0.049	-0.008	30.899	0.004	0.004	0.000	0.000	0.000	0.000
119	A	306	LYS	1	1.016	0.992	30.698	0.007	0.007	0.000	0.000	0.000	0.000
120	A	307	LYS	1	0.921	0.967	30.054	0.015	0.015	0.000	0.000	0.000	0.000
121	A	308	ILE	0	0.054	0.033	26.426	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	309	ALA	0	-0.021	-0.013	29.982	0.004	0.004	0.000	0.000	0.000	0.000
123	A	310	GLY	0	0.097	0.030	29.604	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	311	SER	0	0.050	0.017	27.617	0.004	0.004	0.000	0.000	0.000	0.000
125	A	312	ARG	1	0.997	0.986	24.809	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	313	LEU	0	0.007	0.013	20.582	0.004	0.004	0.000	0.000	0.000	0.000
127	A	314	VAL	0	0.086	0.044	22.732	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	315	LYS	1	0.873	0.943	23.794	0.014	0.014	0.000	0.000	0.000	0.000
129	A	316	LEU	0	0.000	-0.002	20.125	0.002	0.002	0.000	0.000	0.000	0.000
130	A	317	ASN	0	0.088	0.049	19.087	0.012	0.012	0.000	0.000	0.000	0.000
131	A	318	TYR	0	0.003	-0.002	19.849	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	319	GLN	0	-0.052	-0.040	21.994	0.003	0.003	0.000	0.000	0.000	0.000
133	A	320	ASP	-1	-0.950	-0.988	16.584	0.027	0.027	0.000	0.000	0.000	0.000
134	A	321	LEU	0	0.045	0.038	16.574	0.004	0.004	0.000	0.000	0.000	0.000
135	A	322	LEU	0	-0.014	-0.018	18.509	0.000	0.000	0.000	0.000	0.000	0.000
136	A	323	ARG	1	0.889	0.949	18.959	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	324	LYS	1	0.931	0.968	11.672	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	325	LEU	0	-0.048	-0.015	17.112	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	326	LYS	1	0.883	0.944	18.325	0.099	0.099	0.000	0.000	0.000	0.000
140	A	327	PHE	0	0.047	0.034	20.679	0.008	0.008	0.000	0.000	0.000	0.000
141	A	328	THR	0	-0.031	-0.023	23.312	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	329	ASN	0	-0.074	-0.058	25.416	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	330	THR	0	0.069	0.000	27.659	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	331	CYS	0	-0.040	0.032	29.161	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	332	GLU	-1	-0.807	-0.916	28.132	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	333	TYR	0	-0.061	-0.063	20.137	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	334	ALA	0	0.024	0.010	26.654	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	335	LEU	0	0.010	0.009	29.276	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	336	TYR	0	0.024	0.015	21.723	0.002	0.002	0.000	0.000	0.000	0.000
150	A	337	ILE	0	-0.017	-0.012	23.289	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	338	TRP	0	0.041	0.005	26.894	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	339	ALA	0	0.004	0.002	29.768	0.000	0.000	0.000	0.000	0.000	0.000
153	A	340	THR	0	-0.043	-0.006	23.733	0.001	0.001	0.000	0.000	0.000	0.000
154	A	341	TYR	0	-0.075	-0.057	20.843	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	342	LEU	0	-0.047	-0.002	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	343	LEU	0	0.015	0.012	30.821	0.004	0.004	0.000	0.000	0.000	0.000
157	A	344	TYR	0	-0.002	-0.003	31.969	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	345	THR	0	-0.042	-0.023	35.591	0.002	0.002	0.000	0.000	0.000	0.000
159	A	346	GLU	-1	-0.964	-0.979	38.646	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	347	ALA	0	0.015	0.026	39.450	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	348	VAL	0	0.000	-0.011	37.712	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	349	TYR	0	0.050	0.015	41.020	0.002	0.002	0.000	0.000	0.000	0.000
163	A	350	GLY	0	0.018	0.012	42.911	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	351	ALA	0	-0.025	-0.015	40.144	0.001	0.001	0.000	0.000	0.000	0.000
165	A	352	VAL	0	0.022	0.022	41.721	0.001	0.001	0.000	0.000	0.000	0.000
166	A	353	PRO	0	0.063	0.027	43.947	0.001	0.001	0.000	0.000	0.000	0.000
167	A	354	ALA	0	-0.061	-0.025	41.530	0.001	0.001	0.000	0.000	0.000	0.000
168	A	355	LEU	0	0.022	-0.001	37.032	0.001	0.001	0.000	0.000	0.000	0.000
169	A	356	ALA	0	0.051	0.039	40.958	0.002	0.002	0.000	0.000	0.000	0.000
170	A	357	ARG	1	0.910	0.957	44.065	0.024	0.024	0.000	0.000	0.000	0.000
171	A	358	LEU	0	-0.008	0.012	36.308	0.001	0.001	0.000	0.000	0.000	0.000
172	A	359	ILE	0	0.045	0.018	39.803	0.002	0.002	0.000	0.000	0.000	0.000
173	A	360	SER	0	-0.033	-0.029	41.522	0.002	0.002	0.000	0.000	0.000	0.000
174	A	361	ARG	1	0.881	0.935	43.792	0.017	0.017	0.000	0.000	0.000	0.000
175	A	362	GLY	0	0.061	0.043	39.837	0.001	0.001	0.000	0.000	0.000	0.000
176	A	363	GLN	0	-0.123	-0.072	38.413	0.003	0.003	0.000	0.000	0.000	0.000
177	A	364	LEU	0	0.021	0.017	32.958	0.000	0.000	0.000	0.000	0.000	0.000
178	A	365	LYS	1	0.902	0.941	28.790	0.003	0.003	0.000	0.000	0.000	0.000
179	A	366	ASP	-1	-0.844	-0.926	31.594	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	367	TRP	0	-0.018	-0.009	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	368	ASP	-1	-0.887	-0.921	32.942	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	369	THR	0	-0.016	-0.021	30.210	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	370	ALA	0	0.024	0.005	32.997	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	371	CYS	0	-0.013	-0.003	35.766	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	372	SER	0	0.052	0.042	34.513	0.000	0.000	0.000	0.000	0.000	0.000
186	A	373	LEU	0	-0.028	-0.009	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	374	LEU	0	-0.007	0.002	36.746	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	375	GLU	-1	-0.924	-0.977	39.935	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	376	ASN	0	-0.040	-0.031	35.758	0.002	0.002	0.000	0.000	0.000	0.000
190	A	377	ASN	0	-0.048	-0.038	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	378	ILE	0	-0.052	0.005	41.613	0.001	0.001	0.000	0.000	0.000	0.000
192	A	379	VAL	0	0.006	-0.012	44.702	0.000	0.000	0.000	0.000	0.000	0.000
193	A	380	ALA	0	-0.024	-0.029	46.458	0.001	0.001	0.000	0.000	0.000	0.000
194	A	381	ALA	0	-0.015	-0.007	48.724	0.001	0.001	0.000	0.000	0.000	0.000
195	A	382	PRO	0	0.010	0.023	50.499	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	383	SER	0	0.011	0.009	51.797	0.001	0.001	0.000	0.000	0.000	0.000
197	A	384	GLY	0	0.059	0.010	54.220	0.000	0.000	0.000	0.000	0.000	0.000
198	A	385	SER	0	0.011	-0.005	52.266	0.000	0.000	0.000	0.000	0.000	0.000
199	A	386	ASP	-1	-0.848	-0.920	49.468	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	387	ILE	0	-0.019	-0.008	51.045	0.000	0.000	0.000	0.000	0.000	0.000
201	A	388	GLU	-1	-0.919	-0.960	53.520	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	389	GLU	-1	-0.920	-0.958	47.408	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	390	TYR	0	0.020	0.005	47.041	0.001	0.001	0.000	0.000	0.000	0.000
204	A	391	ALA	0	0.042	0.031	50.282	0.001	0.001	0.000	0.000	0.000	0.000
205	A	392	GLN	0	0.022	0.004	50.136	0.000	0.000	0.000	0.000	0.000	0.000
206	A	393	ALA	0	-0.056	-0.041	47.089	0.001	0.001	0.000	0.000	0.000	0.000
207	A	394	PHE	0	0.026	-0.001	48.855	0.001	0.001	0.000	0.000	0.000	0.000
208	A	395	GLN	0	-0.019	-0.009	50.698	0.001	0.001	0.000	0.000	0.000	0.000
209	A	396	THR	0	-0.108	-0.053	47.487	0.001	0.001	0.000	0.000	0.000	0.000
210	A	397	LEU	0	-0.034	-0.028	44.511	0.001	0.001	0.000	0.000	0.000	0.000
211	A	398	ALA	0	0.000	0.013	48.616	0.001	0.001	0.000	0.000	0.000	0.000
212	A	399	GLY	0	-0.016	-0.002	51.648	0.001	0.001	0.000	0.000	0.000	0.000
213	A	400	LEU	0	-0.045	-0.009	45.217	0.000	0.000	0.000	0.000	0.000	0.000
214	A	401	SER	0	-0.034	-0.013	46.812	0.001	0.001	0.000	0.000	0.000	0.000
215	A	402	ARG	1	1.000	0.968	48.138	0.001	0.001	0.000	0.000	0.000	0.000
216	A	403	GLU	-1	-0.903	-0.935	43.629	0.001	0.001	0.000	0.000	0.000	0.000
217	A	404	LYS	1	0.829	0.916	42.273	0.010	0.010	0.000	0.000	0.000	0.000
218	A	405	LEU	0	-0.005	0.007	43.990	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	406	THR	0	-0.047	-0.026	44.206	0.000	0.000	0.000	0.000	0.000	0.000
220	A	407	ASN	0	0.031	0.009	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	408	GLU	-1	-0.871	-0.953	39.066	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	409	GLY	0	0.056	0.016	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	410	VAL	0	0.020	-0.003	39.739	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	411	LEU	0	-0.026	-0.008	42.688	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	412	LYS	1	0.995	0.998	38.438	0.013	0.013	0.000	0.000	0.000	0.000
226	A	413	CYS	0	-0.021	0.016	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	414	LEU	0	-0.009	-0.001	44.229	0.000	0.000	0.000	0.000	0.000	0.000
228	A	415	ILE	0	-0.016	0.011	46.606	0.000	0.000	0.000	0.000	0.000	0.000
229	A	416	LYS	1	0.882	0.946	42.703	0.024	0.024	0.000	0.000	0.000	0.000
230	A	417	LEU	0	-0.024	-0.017	46.829	0.000	0.000	0.000	0.000	0.000	0.000
231	A	418	THR	0	-0.027	-0.035	49.272	0.000	0.000	0.000	0.000	0.000	0.000
232	A	419	ASN	0	-0.010	0.012	48.951	0.001	0.001	0.000	0.000	0.000	0.000
233	A	420	HIS	0	-0.045	-0.005	49.058	0.001	0.001	0.000	0.000	0.000	0.000
234	A	421	THR	0	0.079	0.024	54.010	0.000	0.000	0.000	0.000	0.000	0.000
235	A	422	THR	0	0.063	0.037	57.218	0.000	0.000	0.000	0.000	0.000	0.000
236	A	423	VAL	0	-0.027	-0.006	52.433	0.000	0.000	0.000	0.000	0.000	0.000
237	A	424	LEU	0	-0.027	-0.006	55.625	0.000	0.000	0.000	0.000	0.000	0.000
238	A	425	GLU	-1	-0.944	-0.968	57.798	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	426	LEU	0	-0.019	-0.015	57.538	0.000	0.000	0.000	0.000	0.000	0.000
240	A	427	SER	0	-0.030	-0.028	56.242	0.000	0.000	0.000	0.000	0.000	0.000
241	A	428	ALA	0	0.022	0.025	58.422	0.001	0.001	0.000	0.000	0.000	0.000
242	A	429	ASP	-1	-0.901	-0.957	61.246	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	430	LEU	0	-0.070	-0.044	55.749	0.000	0.000	0.000	0.000	0.000	0.000
244	A	431	LEU	0	-0.004	0.009	56.658	0.001	0.001	0.000	0.000	0.000	0.000
245	A	432	PRO	0	0.010	0.004	58.361	0.000	0.000	0.000	0.000	0.000	0.000
246	A	433	SER	0	-0.010	-0.002	56.712	0.001	0.001	0.000	0.000	0.000	0.000
247	A	434	LEU	0	0.035	0.028	51.626	0.001	0.001	0.000	0.000	0.000	0.000
248	A	435	VAL	0	0.028	-0.001	54.920	0.001	0.001	0.000	0.000	0.000	0.000
249	A	436	ARG	1	0.936	0.979	57.125	0.003	0.003	0.000	0.000	0.000	0.000
250	A	437	SER	0	-0.090	-0.055	52.877	0.001	0.001	0.000	0.000	0.000	0.000
251	A	438	LEU	0	0.009	0.015	50.618	0.001	0.001	0.000	0.000	0.000	0.000
252	A	439	ALA	0	0.045	0.025	53.665	0.001	0.001	0.000	0.000	0.000	0.000
253	A	440	MET	0	-0.046	-0.030	55.528	0.001	0.001	0.000	0.000	0.000	0.000
254	A	441	SER	0	-0.034	-0.022	50.200	0.001	0.001	0.000	0.000	0.000	0.000
255	A	442	VAL	0	0.028	0.009	52.289	0.001	0.001	0.000	0.000	0.000	0.000
256	A	443	GLN	0	-0.025	-0.016	53.759	0.000	0.000	0.000	0.000	0.000	0.000
257	A	444	LEU	0	-0.051	-0.017	50.331	0.001	0.001	0.000	0.000	0.000	0.000
258	A	445	HIS	0	-0.021	-0.016	47.921	0.002	0.002	0.000	0.000	0.000	0.000
259	A	446	GLN	0	0.075	0.027	52.098	0.000	0.000	0.000	0.000	0.000	0.000
260	A	447	ASN	0	-0.051	-0.040	53.966	0.000	0.000	0.000	0.000	0.000	0.000
261	A	448	ASN	0	-0.074	-0.032	48.583	0.000	0.000	0.000	0.000	0.000	0.000
262	A	449	ILE	0	0.018	0.028	51.445	0.000	0.000	0.000	0.000	0.000	0.000
263	A	450	VAL	0	0.028	0.020	53.608	0.000	0.000	0.000	0.000	0.000	0.000
264	A	451	SER	0	0.002	-0.006	51.845	0.000	0.000	0.000	0.000	0.000	0.000
265	A	452	SER	0	-0.001	-0.003	46.587	0.001	0.001	0.000	0.000	0.000	0.000
266	A	453	ILE	0	0.016	0.006	45.135	0.000	0.000	0.000	0.000	0.000	0.000
267	A	454	SER	0	-0.052	-0.019	42.457	0.001	0.001	0.000	0.000	0.000	0.000
268	A	455	GLU	-1	-0.873	-0.953	37.449	0.001	0.001	0.000	0.000	0.000	0.000
269	A	456	ILE	0	0.048	0.029	38.242	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	457	LYS	1	0.919	0.950	41.437	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	458	THR	0	0.016	0.012	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	459	ASN	0	0.048	0.033	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	460	LEU	0	-0.023	0.006	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	461	LEU	0	-0.012	-0.008	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	462	ILE	0	0.000	0.009	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	463	LEU	0	0.001	0.005	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	464	GLN	0	0.031	0.014	47.189	0.000	0.000	0.000	0.000	0.000	0.000
278	A	465	LEU	0	-0.019	-0.002	49.910	0.000	0.000	0.000	0.000	0.000	0.000
279	A	466	GLY	0	0.047	0.031	50.342	0.000	0.000	0.000	0.000	0.000	0.000
280	A	467	LEU	0	-0.005	-0.012	49.280	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	468	LEU	0	-0.019	-0.024	51.603	0.000	0.000	0.000	0.000	0.000	0.000
282	A	469	LEU	0	0.017	0.022	54.486	0.000	0.000	0.000	0.000	0.000	0.000
283	A	470	ASN	0	-0.019	-0.012	51.631	0.000	0.000	0.000	0.000	0.000	0.000
284	A	471	ILE	0	-0.033	-0.008	54.308	0.000	0.000	0.000	0.000	0.000	0.000
285	A	472	VAL	0	-0.015	-0.021	57.440	0.000	0.000	0.000	0.000	0.000	0.000
286	A	473	SER	0	-0.078	-0.044	58.092	0.000	0.000	0.000	0.000	0.000	0.000
287	A	474	GLU	-1	-0.917	-0.964	58.340	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	475	ALA	0	0.001	0.008	60.925	0.000	0.000	0.000	0.000	0.000	0.000
289	A	476	THR	0	0.022	0.016	62.640	0.000	0.000	0.000	0.000	0.000	0.000
290	A	477	THR	0	0.019	0.067	62.347	0.000	0.000	0.000	0.000	0.000	0.000
291	A	478	ALA	0	0.015	0.001	65.182	0.000	0.000	0.000	0.000	0.000	0.000
292	A	479	ALA	0	0.008	0.004	65.035	0.000	0.000	0.000	0.000	0.000	0.000
293	A	480	SER	0	-0.029	-0.073	61.466	0.000	0.000	0.000	0.000	0.000	0.000
294	A	481	THR	0	-0.007	0.003	63.306	0.000	0.000	0.000	0.000	0.000	0.000
295	A	482	GLU	-1	-0.938	-0.965	64.686	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	483	GLU	-1	-0.857	-0.956	61.023	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	484	LEU	0	-0.019	-0.011	59.165	0.000	0.000	0.000	0.000	0.000	0.000
298	A	485	THR	0	0.029	0.036	62.440	0.000	0.000	0.000	0.000	0.000	0.000
299	A	486	ASN	0	-0.071	-0.040	61.513	0.000	0.000	0.000	0.000	0.000	0.000
300	A	487	PHE	0	0.059	0.023	56.877	0.000	0.000	0.000	0.000	0.000	0.000
301	A	488	GLY	0	0.079	0.040	62.207	0.000	0.000	0.000	0.000	0.000	0.000
302	A	489	ALA	0	-0.059	-0.028	64.148	0.000	0.000	0.000	0.000	0.000	0.000
303	A	490	VAL	0	0.019	0.021	58.753	0.000	0.000	0.000	0.000	0.000	0.000
304	A	491	PHE	0	0.025	0.018	62.071	0.000	0.000	0.000	0.000	0.000	0.000
305	A	492	ARG	1	0.985	0.979	63.790	0.000	0.000	0.000	0.000	0.000	0.000
306	A	493	SER	0	-0.087	-0.043	62.674	0.000	0.000	0.000	0.000	0.000	0.000
307	A	494	VAL	0	0.009	-0.004	60.092	0.000	0.000	0.000	0.000	0.000	0.000
308	A	495	PHE	0	0.008	0.031	62.865	0.000	0.000	0.000	0.000	0.000	0.000
309	A	496	VAL	0	-0.028	-0.009	66.272	0.000	0.000	0.000	0.000	0.000	0.000
310	A	497	LYS	1	0.837	0.916	62.821	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	498	LYS	1	0.886	0.952	62.354	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	499	PRO	0	-0.016	0.008	57.943	0.000	0.000	0.000	0.000	0.000	0.000
313	A	500	THR	0	-0.013	-0.017	57.769	0.000	0.000	0.000	0.000	0.000	0.000
314	A	501	GLU	-1	-0.939	-0.964	53.849	0.004	0.004	0.000	0.000	0.000	0.000
315	A	502	MET	0	-0.029	-0.009	56.329	0.001	0.001	0.000	0.000	0.000	0.000
316	A	503	SER	0	-0.010	-0.001	51.208	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	504	PHE	0	0.122	0.042	48.881	0.000	0.000	0.000	0.000	0.000	0.000
318	A	505	VAL	0	-0.021	-0.001	49.175	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	506	LEU	0	0.003	0.003	51.837	0.000	0.000	0.000	0.000	0.000	0.000
320	A	507	GLN	0	0.052	0.029	54.467	0.000	0.000	0.000	0.000	0.000	0.000
321	A	508	LEU	0	0.012	0.001	50.903	0.000	0.000	0.000	0.000	0.000	0.000
322	A	509	PHE	0	-0.045	-0.023	55.000	0.000	0.000	0.000	0.000	0.000	0.000
323	A	510	LEU	0	-0.008	-0.005	56.844	0.000	0.000	0.000	0.000	0.000	0.000
324	A	511	LEU	0	0.046	0.032	56.670	0.000	0.000	0.000	0.000	0.000	0.000
325	A	512	VAL	0	-0.027	-0.022	55.937	0.000	0.000	0.000	0.000	0.000	0.000
326	A	513	TYR	0	-0.022	-0.021	59.227	0.000	0.000	0.000	0.000	0.000	0.000
327	A	514	ALA	0	0.049	0.031	62.119	0.000	0.000	0.000	0.000	0.000	0.000
328	A	515	TYR	0	0.007	-0.007	60.780	0.000	0.000	0.000	0.000	0.000	0.000
329	A	516	SER	0	-0.103	-0.042	62.397	0.000	0.000	0.000	0.000	0.000	0.000
330	A	517	ALA	0	-0.003	-0.008	64.343	0.000	0.000	0.000	0.000	0.000	0.000
331	A	518	GLY	0	0.044	0.024	67.171	0.000	0.000	0.000	0.000	0.000	0.000
332	A	519	ALA	0	-0.037	-0.022	66.220	0.000	0.000	0.000	0.000	0.000	0.000
333	A	520	ALA	0	-0.017	-0.009	68.164	0.000	0.000	0.000	0.000	0.000	0.000
334	A	521	GLY	0	-0.037	-0.007	69.869	0.000	0.000	0.000	0.000	0.000	0.000
335	A	522	VAL	0	-0.054	-0.018	69.652	0.000	0.000	0.000	0.000	0.000	0.000
336	A	523	GLN	0	0.004	-0.003	72.336	0.000	0.000	0.000	0.000	0.000	0.000
337	A	524	LEU	0	-0.029	-0.014	68.309	0.000	0.000	0.000	0.000	0.000	0.000
338	A	525	PRO	0	-0.005	0.001	73.036	0.000	0.000	0.000	0.000	0.000	0.000
339	A	526	PRO	0	0.068	0.013	73.920	0.000	0.000	0.000	0.000	0.000	0.000
340	A	527	ALA	0	0.031	0.029	73.090	0.000	0.000	0.000	0.000	0.000	0.000
341	A	528	GLU	-1	-0.943	-0.982	69.948	0.000	0.000	0.000	0.000	0.000	0.000
342	A	529	ALA	0	0.015	0.004	69.180	0.000	0.000	0.000	0.000	0.000	0.000
343	A	530	ASP	-1	-0.859	-0.929	69.911	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	531	PHE	0	-0.027	-0.025	62.855	0.000	0.000	0.000	0.000	0.000	0.000
345	A	532	LEU	0	-0.020	-0.004	63.726	0.000	0.000	0.000	0.000	0.000	0.000
346	A	533	LYS	1	0.973	0.998	64.949	0.003	0.003	0.000	0.000	0.000	0.000
347	A	534	SER	0	-0.031	-0.024	65.821	0.000	0.000	0.000	0.000	0.000	0.000
348	A	535	GLU	-1	-0.889	-0.970	61.127	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	536	LEU	0	-0.034	-0.018	60.676	0.000	0.000	0.000	0.000	0.000	0.000
350	A	537	GLU	-1	-0.920	-0.968	61.460	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	538	ALA	0	0.027	0.016	60.546	0.000	0.000	0.000	0.000	0.000	0.000
352	A	539	PHE	0	-0.020	-0.013	53.771	0.000	0.000	0.000	0.000	0.000	0.000
353	A	540	ALA	0	-0.037	-0.027	57.235	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	541	THR	0	-0.111	-0.055	58.506	0.000	0.000	0.000	0.000	0.000	0.000
355	A	542	ASP	-1	-0.908	-0.935	53.688	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	543	VAL	0	-0.015	-0.011	50.458	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	544	SER	0	0.055	-0.007	51.787	0.000	0.000	0.000	0.000	0.000	0.000
358	A	545	SER	0	-0.075	-0.033	47.456	0.000	0.000	0.000	0.000	0.000	0.000
359	A	546	TYR	0	0.032	0.027	45.237	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	547	ASN	0	-0.025	-0.010	47.025	0.000	0.000	0.000	0.000	0.000	0.000
361	A	548	HIS	0	0.001	-0.021	45.112	0.000	0.000	0.000	0.000	0.000	0.000
362	A	549	ASN	0	0.032	0.015	50.638	0.000	0.000	0.000	0.000	0.000	0.000
363	A	550	ILE	0	-0.051	-0.011	51.293	0.000	0.000	0.000	0.000	0.000	0.000
364	A	551	HIS	0	0.064	0.046	55.317	0.000	0.000	0.000	0.000	0.000	0.000
365	A	552	THR	0	0.045	0.027	57.713	0.001	0.001	0.000	0.000	0.000	0.000
366	A	553	ARG	1	0.874	0.944	54.093	0.010	0.010	0.000	0.000	0.000	0.000
367	A	554	ILE	0	0.049	0.026	57.414	0.000	0.000	0.000	0.000	0.000	0.000
368	A	555	THR	0	-0.042	-0.027	61.178	0.000	0.000	0.000	0.000	0.000	0.000
369	A	556	ARG	1	0.903	0.947	60.907	0.008	0.008	0.000	0.000	0.000	0.000
370	A	557	VAL	0	-0.021	-0.003	62.579	0.000	0.000	0.000	0.000	0.000	0.000
371	A	558	LEU	0	-0.022	-0.006	64.359	0.000	0.000	0.000	0.000	0.000	0.000
372	A	559	GLU	-1	-0.976	-0.970	67.134	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	560	THR	0	-0.157	-0.081	68.383	0.000	0.000	0.000	0.000	0.000	0.000
374	A	561	LEU	-1	-0.940	-0.967	67.295	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:188:ACE )