FMO DATABASE

FMODB ID: GNQZ1

Calculation Name: 5CQS-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CQS

Chain ID: A

ChEMBL ID:

UniProt ID: Q06706

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4172455.688661
FMO2-HF: Nuclear repulsion	4040978.794259
FMO2-HF: Total energy	-131476.894402
FMO2-MP2: Total energy	-131862.394387

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:918:ACE )

Summations of interaction energy for fragment #1(A:918:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.889	-0.682	1.22	-1.74	-1.686	-0.01

Interaction energy analysis for fragmet #1(A:918:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.024

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	920	ASP	-1	-0.861	-0.916	3.621	-0.203	1.217	-0.002	-0.673	-0.744	-0.001
4	A	921	VAL	0	-0.020	-0.011	5.131	0.259	0.324	0.000	-0.003	-0.062	0.000
5	A	922	ASN	0	0.025	0.003	4.257	0.120	0.148	0.000	-0.005	-0.023	0.000
6	A	923	VAL	0	0.042	0.003	7.722	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	924	VAL	0	0.010	0.045	8.108	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	925	TYR	0	0.037	0.014	9.145	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	926	LYS	1	1.000	1.001	10.799	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	927	SER	0	-0.009	-0.046	13.272	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	928	ALA	0	-0.025	-0.004	14.017	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	929	LEU	0	0.041	0.009	14.282	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	930	SER	0	-0.028	-0.004	17.000	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	931	LEU	0	-0.061	-0.029	18.902	0.002	0.002	0.000	0.000	0.000	0.000
15	A	932	TYR	0	-0.068	-0.049	20.496	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	933	ASP	-1	-0.855	-0.915	18.488	0.007	0.007	0.000	0.000	0.000	0.000
17	A	934	VAL	0	0.058	0.008	17.702	0.000	0.000	0.000	0.000	0.000	0.000
18	A	935	SER	0	0.002	0.000	16.982	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	936	LEU	0	-0.020	-0.005	15.030	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	937	ALA	0	0.031	0.015	13.467	0.016	0.016	0.000	0.000	0.000	0.000
21	A	938	LEU	0	0.022	0.006	12.117	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	939	LEU	0	-0.070	-0.035	12.052	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	940	VAL	0	-0.013	-0.004	9.011	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	941	ALA	0	0.027	0.012	7.966	0.043	0.043	0.000	0.000	0.000	0.000
25	A	942	GLN	0	0.012	0.009	7.005	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	943	LYS	1	0.938	0.975	7.503	-0.190	-0.190	0.000	0.000	0.000	0.000
27	A	944	SER	0	-0.073	-0.053	3.981	0.188	0.306	0.001	-0.022	-0.097	0.000
28	A	945	GLN	0	-0.091	-0.040	2.704	-1.670	-0.968	1.221	-0.994	-0.929	-0.009
29	A	946	MET	0	0.006	0.048	4.739	-0.939	-1.065	0.000	-0.043	0.169	0.000
30	A	947	ASP	-1	-0.725	-0.855	5.759	-0.596	-0.596	0.000	0.000	0.000	0.000
31	A	948	PRO	0	0.003	-0.020	8.935	0.218	0.218	0.000	0.000	0.000	0.000
32	A	949	ARG	1	0.859	0.908	11.835	0.750	0.750	0.000	0.000	0.000	0.000
33	A	950	GLU	-1	-0.940	-0.966	10.600	-0.503	-0.503	0.000	0.000	0.000	0.000
34	A	951	TYR	0	-0.049	-0.025	8.940	0.139	0.139	0.000	0.000	0.000	0.000
35	A	952	LEU	0	-0.034	-0.013	13.115	0.056	0.056	0.000	0.000	0.000	0.000
36	A	953	PRO	0	-0.015	-0.002	15.539	0.038	0.038	0.000	0.000	0.000	0.000
37	A	954	PHE	0	0.053	0.029	15.931	0.023	0.023	0.000	0.000	0.000	0.000
38	A	955	LEU	0	-0.026	-0.030	14.444	0.026	0.026	0.000	0.000	0.000	0.000
39	A	956	GLN	0	-0.011	-0.007	18.053	0.026	0.026	0.000	0.000	0.000	0.000
40	A	957	GLU	-1	-0.851	-0.918	21.091	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	958	LEU	0	-0.057	-0.017	18.781	0.017	0.017	0.000	0.000	0.000	0.000
42	A	959	GLN	0	-0.100	-0.039	21.238	0.003	0.003	0.000	0.000	0.000	0.000
43	A	960	ASP	-1	-0.904	-0.934	24.296	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	961	ASN	0	-0.050	-0.007	25.953	0.010	0.010	0.000	0.000	0.000	0.000
45	A	962	GLU	-1	-0.878	-0.944	28.070	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	963	PRO	0	-0.030	-0.043	27.858	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	964	LEU	0	0.035	0.030	27.968	0.002	0.002	0.000	0.000	0.000	0.000
48	A	965	ARG	1	1.045	1.021	27.896	0.039	0.039	0.000	0.000	0.000	0.000
49	A	966	ARG	1	0.788	0.887	23.111	0.041	0.041	0.000	0.000	0.000	0.000
50	A	967	LYS	1	0.937	0.954	24.139	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	968	PHE	0	0.026	0.031	24.704	0.002	0.002	0.000	0.000	0.000	0.000
52	A	969	LEU	0	0.038	0.020	23.083	0.001	0.001	0.000	0.000	0.000	0.000
53	A	970	ILE	0	-0.063	-0.025	19.557	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	971	ASP	-1	-0.811	-0.893	20.702	0.010	0.010	0.000	0.000	0.000	0.000
55	A	972	ASP	-1	-0.886	-0.950	22.832	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	973	TYR	0	-0.039	-0.013	13.879	0.003	0.003	0.000	0.000	0.000	0.000
57	A	974	LEU	0	-0.109	-0.061	16.414	0.005	0.005	0.000	0.000	0.000	0.000
58	A	975	GLY	0	0.029	0.030	19.148	0.013	0.013	0.000	0.000	0.000	0.000
59	A	976	ASN	0	-0.059	-0.028	21.883	0.005	0.005	0.000	0.000	0.000	0.000
60	A	977	TYR	0	0.030	-0.004	24.015	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	978	GLU	-1	-0.915	-0.965	27.572	0.018	0.018	0.000	0.000	0.000	0.000
62	A	979	LYS	1	0.918	0.937	25.110	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	980	ALA	0	0.017	0.022	26.601	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	981	LEU	0	0.013	0.006	28.161	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	982	GLU	-1	-0.943	-0.973	31.146	0.013	0.013	0.000	0.000	0.000	0.000
66	A	983	HIS	0	-0.074	-0.035	27.002	0.001	0.001	0.000	0.000	0.000	0.000
67	A	984	LEU	0	0.006	0.005	31.051	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	985	SER	0	-0.088	-0.038	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	986	GLU	-1	-0.960	-1.003	34.232	0.000	0.000	0.000	0.000	0.000	0.000
70	A	987	ILE	0	-0.105	-0.035	31.615	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	988	ASP	-1	-0.919	-0.946	35.695	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	989	LYS	1	0.887	0.968	39.427	0.005	0.005	0.000	0.000	0.000	0.000
73	A	990	ASP	-1	-0.993	-1.015	41.631	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	991	GLY	0	0.052	0.021	43.545	0.000	0.000	0.000	0.000	0.000	0.000
75	A	992	ASN	0	-0.023	-0.025	43.821	0.000	0.000	0.000	0.000	0.000	0.000
76	A	993	VAL	0	-0.026	-0.019	40.314	0.000	0.000	0.000	0.000	0.000	0.000
77	A	994	SER	0	0.051	0.038	37.685	0.000	0.000	0.000	0.000	0.000	0.000
78	A	995	GLU	-1	-0.916	-0.980	39.843	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	996	GLU	-1	-0.908	-0.948	32.897	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	997	VAL	0	-0.049	-0.030	35.122	0.001	0.001	0.000	0.000	0.000	0.000
81	A	998	ILE	0	0.001	-0.004	36.267	0.002	0.002	0.000	0.000	0.000	0.000
82	A	999	ASP	-1	-0.802	-0.887	35.598	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	1000	TYR	0	-0.074	0.006	26.972	0.002	0.002	0.000	0.000	0.000	0.000
84	A	1001	VAL	0	-0.046	-0.029	33.044	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1002	GLU	-1	-0.940	-0.978	35.628	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	1003	SER	0	-0.061	-0.074	31.683	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1004	HIS	1	0.845	0.923	27.282	0.020	0.020	0.000	0.000	0.000	0.000
88	A	1005	ASP	-1	-0.831	-0.899	31.751	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1006	LEU	0	-0.002	0.011	30.855	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1007	TYR	0	0.074	0.035	35.085	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1008	LYS	1	0.795	0.882	35.995	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	1009	HIS	0	0.065	0.030	33.011	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1010	GLY	0	0.038	0.022	36.639	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1011	LEU	0	-0.044	-0.033	38.413	0.000	0.000	0.000	0.000	0.000	0.000
95	A	1012	ALA	0	-0.030	-0.008	38.169	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1013	LEU	0	0.016	0.020	35.082	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1014	TYR	0	-0.006	-0.009	39.216	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1015	ARG	1	0.952	0.991	42.387	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	1016	TYR	0	-0.067	-0.053	43.583	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1017	ASP	-1	-0.887	-0.943	45.049	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1018	SER	0	0.036	0.000	46.519	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1019	GLU	-1	-0.951	-0.961	48.698	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1020	LYS	1	0.955	0.984	40.843	0.005	0.005	0.000	0.000	0.000	0.000
104	A	1021	GLN	0	-0.018	-0.013	44.271	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1022	ASN	0	-0.005	-0.012	45.332	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1023	VAL	0	-0.017	0.003	43.696	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1024	ILE	0	0.008	0.003	40.075	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1025	TYR	0	0.020	-0.008	43.294	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1026	ASN	0	-0.004	-0.001	46.274	0.001	0.001	0.000	0.000	0.000	0.000
110	A	1027	ILE	0	0.016	0.023	40.412	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1028	TYR	0	-0.022	-0.011	42.005	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1029	ALA	0	0.037	0.022	43.962	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1030	LYS	1	0.984	1.004	45.427	0.009	0.009	0.000	0.000	0.000	0.000
114	A	1031	HIS	0	0.061	0.054	39.440	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1032	LEU	0	0.020	-0.007	43.907	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1033	SER	0	-0.090	-0.070	45.991	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1034	SER	0	-0.080	-0.032	44.586	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1035	ASN	0	-0.070	-0.025	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1036	GLN	0	0.024	-0.003	45.480	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1037	MET	0	-0.012	0.019	45.406	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1038	TYR	0	0.002	-0.015	49.014	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1039	THR	0	0.026	-0.002	52.232	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1040	ASP	-1	-0.909	-0.946	48.485	0.005	0.005	0.000	0.000	0.000	0.000
124	A	1041	ALA	0	-0.004	-0.001	49.554	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1042	ALA	0	-0.001	0.004	50.414	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1043	VAL	0	0.023	0.012	52.438	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1044	ALA	0	0.006	0.006	49.266	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1045	TYR	0	0.005	-0.017	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1046	GLU	-1	-0.872	-0.910	53.284	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1047	MET	0	-0.069	-0.028	50.605	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1048	LEU	0	-0.047	-0.010	49.466	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1049	GLY	0	-0.024	-0.001	53.919	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1050	LYS	1	0.875	0.958	51.383	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1051	LEU	0	0.041	-0.004	56.487	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1052	LYS	1	0.893	0.974	58.973	0.005	0.005	0.000	0.000	0.000	0.000
136	A	1053	GLU	-1	-0.878	-0.954	53.696	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	1054	ALA	0	0.008	0.007	55.847	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1055	MET	0	-0.035	-0.002	56.806	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1056	GLY	0	0.021	0.014	57.958	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1057	ALA	0	0.018	0.035	53.927	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1058	TYR	0	-0.035	-0.072	55.757	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1059	GLN	0	0.015	0.003	58.286	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1060	SER	0	-0.031	-0.032	55.334	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1061	ALA	0	-0.044	-0.019	55.460	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1062	LYS	1	0.901	0.950	56.844	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1063	ARG	1	0.777	0.885	56.631	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	1064	TRP	0	0.048	0.001	60.941	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1065	ARG	1	0.932	0.977	64.176	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	1066	GLU	-1	-0.747	-0.860	59.979	0.003	0.003	0.000	0.000	0.000	0.000
150	A	1067	ALA	0	0.007	0.039	62.114	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1068	MET	0	0.013	0.016	63.184	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1069	SER	0	-0.078	-0.057	64.141	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1070	ILE	0	0.005	-0.005	60.324	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1071	ALA	0	-0.007	-0.020	64.780	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1072	VAL	0	0.013	0.014	67.068	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1073	GLN	0	-0.057	-0.030	66.740	0.000	0.000	0.000	0.000	0.000	0.000
157	A	1074	LYS	1	0.872	0.926	64.172	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1075	PHE	0	-0.001	0.010	62.298	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1076	PRO	0	0.056	0.027	67.865	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1077	GLU	-1	-0.916	-0.963	68.219	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	1078	GLU	-1	-0.887	-0.962	65.663	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	1079	VAL	0	-0.051	-0.018	69.062	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1080	GLU	-1	-0.892	-0.957	70.523	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1081	SER	0	0.044	0.019	68.193	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1082	VAL	0	-0.031	-0.012	64.516	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1083	ALA	0	0.017	0.011	67.088	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1084	GLU	-1	-0.932	-0.958	69.764	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1085	GLU	-1	-0.919	-0.945	63.957	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	1086	LEU	0	-0.029	-0.045	63.105	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1087	ILE	0	-0.008	0.000	66.192	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1088	SER	0	0.013	0.027	67.086	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1089	SER	0	-0.042	-0.018	62.950	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1090	LEU	0	-0.052	-0.040	64.479	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1091	THR	0	-0.037	-0.022	66.131	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1092	PHE	0	-0.035	-0.001	61.409	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1093	GLU	-1	-0.949	-0.978	60.153	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1094	HIS	0	-0.069	-0.048	64.532	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1095	ARG	1	0.842	0.948	61.546	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1096	TYR	0	0.019	-0.011	67.938	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1097	VAL	0	0.014	0.001	71.451	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1098	ASP	-1	-0.796	-0.901	66.750	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1099	ALA	0	0.018	0.011	69.946	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1100	ALA	0	-0.004	-0.013	71.050	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1101	ASP	-1	-0.840	-0.882	71.959	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1102	ILE	0	-0.035	-0.005	68.198	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1103	GLN	0	0.046	0.012	72.700	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1104	LEU	0	-0.057	-0.030	75.713	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1105	GLU	-1	-0.978	-0.994	74.716	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1106	TYR	0	-0.046	-0.028	71.496	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1107	LEU	0	-0.027	-0.008	73.871	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1108	ASP	-1	-0.943	-0.944	76.946	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1109	ASN	0	0.019	0.024	78.116	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1110	VAL	0	-0.009	-0.032	80.043	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1111	LYS	1	0.906	0.949	82.139	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1112	GLU	-1	-0.900	-0.947	78.373	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1113	ALA	0	0.001	0.004	77.443	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1114	VAL	0	-0.027	-0.016	78.484	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1115	ALA	0	0.037	0.016	79.875	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1116	LEU	0	-0.007	-0.002	73.749	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1117	TYR	0	-0.039	-0.077	75.200	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1118	CYS	0	-0.056	-0.026	77.695	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1119	LYS	1	0.920	0.981	75.064	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1120	ALA	0	-0.017	-0.006	73.720	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1121	TYR	0	0.012	0.010	75.206	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1122	ARG	1	0.796	0.897	74.629	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	1123	TYR	0	0.098	0.028	78.655	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1124	ASP	-1	-0.822	-0.886	80.092	0.004	0.004	0.000	0.000	0.000	0.000
208	A	1125	ILE	0	-0.013	-0.003	76.337	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1126	ALA	0	0.024	0.014	80.584	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1127	SER	0	-0.001	-0.031	82.191	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1128	LEU	0	-0.047	-0.007	82.133	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1129	VAL	0	0.033	0.018	79.962	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1130	ALA	0	0.014	0.014	83.399	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1131	ILE	0	0.021	0.006	86.357	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1132	LYS	1	0.890	0.951	84.251	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	1133	ALA	0	-0.008	-0.008	84.787	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1134	LYS	1	0.845	0.923	86.623	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1135	LYS	1	0.964	0.982	86.679	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1136	ASP	-1	-0.864	-0.935	89.580	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1137	GLU	-1	-0.840	-0.922	90.984	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1138	LEU	0	-0.010	0.001	85.471	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1139	LEU	0	-0.070	-0.024	88.095	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1140	GLU	-1	-0.922	-0.964	89.820	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1141	GLU	-1	-0.943	-0.997	89.127	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1142	VAL	0	-0.053	-0.023	83.545	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1143	VAL	0	-0.020	-0.019	85.035	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1144	ASP	-1	-0.758	-0.864	86.326	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1145	PRO	0	0.004	0.007	86.638	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1146	GLY	0	0.034	0.025	83.588	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1147	LEU	0	-0.054	-0.035	83.578	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1148	GLY	0	-0.022	-0.003	85.780	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1149	GLU	-1	-0.935	-0.975	81.703	0.002	0.002	0.000	0.000	0.000	0.000
233	A	1150	GLY	0	-0.005	-0.003	81.064	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1151	PHE	0	-0.038	-0.025	82.101	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1152	GLY	0	0.028	0.007	84.539	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1153	ILE	0	0.039	0.025	77.808	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1154	ILE	0	-0.015	-0.009	79.127	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1155	ALA	0	-0.028	-0.017	81.072	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1156	GLU	-1	-0.949	-0.972	81.277	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1157	LEU	0	0.023	0.016	75.440	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1158	LEU	0	-0.016	-0.019	79.462	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1159	ALA	0	-0.010	0.004	81.721	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1160	ASP	-1	-0.881	-0.926	78.088	0.004	0.004	0.000	0.000	0.000	0.000
244	A	1161	CYS	0	-0.044	0.003	77.547	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1162	LYS	1	0.869	0.938	79.254	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	1163	GLY	0	-0.006	-0.016	82.531	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1164	GLN	0	-0.044	-0.031	74.081	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1165	ILE	0	0.037	0.027	77.853	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1166	ASN	0	0.060	0.026	79.333	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1167	SER	0	-0.104	-0.036	79.162	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1168	GLN	0	-0.037	-0.073	73.247	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1169	LEU	0	-0.010	0.033	77.575	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1170	ARG	1	0.898	0.953	79.963	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	1171	ARG	1	0.808	0.898	76.540	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	1172	NME	0	0.096	0.070	76.742	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1251	ACE	0	-0.046	-0.039	70.122	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1252	GLU	-1	-0.910	-0.968	69.112	0.008	0.008	0.000	0.000	0.000	0.000
258	A	1253	GLU	-1	-0.823	-0.889	64.210	0.010	0.010	0.000	0.000	0.000	0.000
259	A	1254	TYR	0	-0.053	-0.025	66.368	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1255	LEU	0	-0.001	-0.022	67.799	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1256	VAL	0	0.091	0.049	69.608	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1257	GLN	0	-0.030	-0.022	62.874	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1258	SER	0	-0.079	-0.026	67.918	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1259	VAL	0	0.040	0.013	69.794	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1260	GLY	0	0.033	0.010	69.392	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1261	ARG	1	0.918	0.960	66.240	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	1262	LEU	0	0.006	-0.001	69.254	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1263	ILE	0	0.004	0.019	70.832	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1264	GLU	-1	-0.855	-0.906	67.161	0.009	0.009	0.000	0.000	0.000	0.000
270	A	1265	ARG	1	0.860	0.912	70.317	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	1266	LEU	0	0.000	0.034	71.880	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1267	ASN	0	-0.036	-0.051	71.838	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1268	GLN	0	-0.007	0.010	69.625	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1269	THR	0	0.010	-0.035	71.842	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1270	LYS	1	0.835	0.938	75.263	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	1271	PRO	0	-0.011	-0.011	73.515	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1272	ASP	-1	-0.860	-0.930	74.787	0.004	0.004	0.000	0.000	0.000	0.000
278	A	1273	ALA	0	0.010	-0.004	77.748	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1274	VAL	0	-0.020	0.001	80.136	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1275	ARG	1	0.965	0.996	75.079	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	1276	VAL	0	0.046	0.031	81.239	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1277	VAL	0	-0.024	-0.010	83.640	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1278	GLU	-1	-0.987	-1.003	84.649	0.004	0.004	0.000	0.000	0.000	0.000
284	A	1279	GLY	0	-0.019	-0.018	85.456	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1280	LEU	0	0.012	-0.011	86.628	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1281	CYS	0	-0.060	-0.018	89.305	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1282	ARG	1	0.920	0.968	86.528	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	1283	ARG	1	0.832	0.907	89.937	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	1284	ASN	0	-0.017	-0.005	92.520	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1285	MET	0	0.032	0.035	91.230	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1286	ARG	1	0.883	0.909	92.895	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	1287	GLU	-1	-0.880	-0.934	93.821	0.003	0.003	0.000	0.000	0.000	0.000
293	A	1288	GLN	0	-0.006	0.006	90.115	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1289	ALA	0	0.011	0.000	89.114	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1290	HIS	0	-0.037	-0.043	89.369	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1291	GLN	0	0.004	0.002	89.225	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1292	ILE	0	-0.016	0.007	84.395	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1293	GLN	0	0.062	0.024	85.804	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1294	LYS	1	0.970	0.996	86.987	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	1295	ASN	0	-0.020	-0.021	85.782	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1296	PHE	0	0.036	0.011	78.046	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1297	VAL	0	-0.009	-0.006	83.069	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1298	GLU	-1	-0.840	-0.913	84.943	0.005	0.005	0.000	0.000	0.000	0.000
304	A	1299	VAL	0	-0.013	-0.006	80.008	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1300	LEU	0	0.022	0.007	79.245	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1301	ASP	-1	-0.850	-0.932	81.470	0.006	0.006	0.000	0.000	0.000	0.000
307	A	1302	LEU	0	-0.013	-0.002	81.565	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1303	LEU	0	-0.039	-0.027	76.066	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1304	LYS	1	0.824	0.907	79.296	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	1305	ALA	0	-0.022	0.008	80.917	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1306	ASN	0	0.040	-0.012	80.183	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1307	VAL	0	-0.037	-0.007	74.781	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1308	LYS	1	0.870	0.933	75.966	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	1309	GLU	-1	-1.004	-0.993	77.304	0.007	0.007	0.000	0.000	0.000	0.000
315	A	1310	ILE	0	-0.048	-0.025	73.936	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1311	NME	0	0.012	0.022	72.302	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1336	ACE	0	0.006	-0.011	71.474	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1337	GLU	-1	-0.886	-0.936	71.249	0.010	0.010	0.000	0.000	0.000	0.000
319	A	1338	ILE	0	-0.028	-0.001	73.358	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1339	HIS	0	-0.069	-0.036	72.249	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1340	ASP	-1	-0.825	-0.937	77.050	0.006	0.006	0.000	0.000	0.000	0.000
322	A	1341	PHE	0	-0.021	-0.010	79.810	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1342	PRO	0	-0.046	-0.012	80.024	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1343	LYS	1	0.976	0.991	82.883	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	1344	SER	0	0.005	0.004	86.493	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1345	HIS	0	0.049	-0.009	88.721	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1346	ILE	0	-0.062	-0.027	92.074	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1347	VAL	0	-0.007	-0.002	90.374	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1348	ASP	-1	-0.976	-0.977	91.360	0.005	0.005	0.000	0.000	0.000	0.000
330	A	1349	PHE	-1	-0.915	-0.926	92.932	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:918:ACE )