FMO DATABASE

FMODB ID: VR1G1

Calculation Name: 5CQS-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4159425.187094
FMO2-HF: Nuclear repulsion	4028437.926681
FMO2-HF: Total energy	-130987.260413
FMO2-MP2: Total energy	-131371.233848

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:919:GLN)

Summations of interaction energy for fragment #1(A:919:GLN)

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.
-9.363	-1.109	7.696	-6.59	-9.358	-0.032

Interaction energy analysis for fragmet #1(A:919:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.045

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	921	VAL	0	0.013	0.009	3.874	2.987	4.546	-0.016	-0.805	-0.737	0.001
4	A	922	ASN	0	-0.028	-0.038	5.765	-0.512	-0.512	0.000	0.000	0.000	0.000
5	A	923	VAL	0	0.072	0.017	8.099	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	924	VAL	0	0.001	0.022	10.446	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	925	TYR	0	0.051	0.017	9.497	0.045	0.045	0.000	0.000	0.000	0.000
8	A	926	LYS	1	0.985	0.995	11.237	0.551	0.551	0.000	0.000	0.000	0.000
9	A	927	SER	0	-0.012	-0.014	13.966	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	928	ALA	0	-0.013	0.006	14.598	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	929	LEU	0	0.025	0.003	13.806	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	930	SER	0	-0.063	-0.036	17.337	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	931	LEU	0	-0.045	-0.022	19.790	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	932	TYR	0	-0.064	-0.073	20.833	0.011	0.011	0.000	0.000	0.000	0.000
15	A	933	ASP	-1	-0.828	-0.885	19.461	0.259	0.259	0.000	0.000	0.000	0.000
16	A	934	VAL	0	0.059	0.010	17.180	0.029	0.029	0.000	0.000	0.000	0.000
17	A	935	SER	0	-0.023	-0.025	16.389	0.066	0.066	0.000	0.000	0.000	0.000
18	A	936	LEU	0	-0.040	-0.019	15.725	0.069	0.069	0.000	0.000	0.000	0.000
19	A	937	ALA	0	0.026	0.016	13.575	0.058	0.058	0.000	0.000	0.000	0.000
20	A	938	LEU	0	0.026	0.011	11.896	0.111	0.111	0.000	0.000	0.000	0.000
21	A	939	LEU	0	-0.059	-0.033	11.420	0.152	0.152	0.000	0.000	0.000	0.000
22	A	940	VAL	0	-0.005	-0.005	9.708	0.053	0.053	0.000	0.000	0.000	0.000
23	A	941	ALA	0	0.045	0.029	7.625	0.142	0.142	0.000	0.000	0.000	0.000
24	A	942	GLN	0	-0.007	-0.002	6.307	0.156	0.156	0.000	0.000	0.000	0.000
25	A	943	LYS	1	0.909	0.959	7.116	-0.493	-0.493	0.000	0.000	0.000	0.000
26	A	944	SER	0	-0.053	-0.036	4.809	-0.498	-0.498	0.000	0.000	0.000	0.000
27	A	945	GLN	0	-0.089	-0.042	2.726	-1.396	0.356	0.539	-0.826	-1.465	-0.008
28	A	946	MET	0	-0.025	0.025	2.252	-5.529	-2.581	5.295	-4.047	-4.196	-0.032
29	A	947	ASP	-1	-0.719	-0.845	1.952	4.425	6.006	1.841	-0.759	-2.663	0.006
30	A	948	PRO	0	-0.006	-0.020	3.712	-2.763	-2.349	0.037	-0.153	-0.297	0.001
31	A	949	ARG	1	0.824	0.884	5.070	-2.663	-2.663	0.000	0.000	0.000	0.000
32	A	950	GLU	-1	-0.923	-0.956	5.287	-3.473	-3.473	0.000	0.000	0.000	0.000
33	A	951	TYR	0	-0.054	-0.025	6.323	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	952	LEU	0	-0.021	0.000	9.913	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	953	PRO	0	0.007	0.010	11.191	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	954	PHE	0	0.062	0.040	13.478	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	955	LEU	0	-0.017	-0.025	12.863	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	956	GLN	0	-0.043	-0.024	16.185	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	957	GLU	-1	-0.875	-0.935	18.003	0.053	0.053	0.000	0.000	0.000	0.000
40	A	958	LEU	0	-0.055	-0.011	17.315	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	959	GLN	0	-0.085	-0.040	19.023	0.007	0.007	0.000	0.000	0.000	0.000
42	A	960	ASP	-1	-0.922	-0.958	22.221	0.195	0.195	0.000	0.000	0.000	0.000
43	A	961	ASN	0	-0.063	-0.029	23.293	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	962	GLU	-1	-0.775	-0.878	25.854	0.079	0.079	0.000	0.000	0.000	0.000
45	A	963	PRO	0	-0.023	-0.027	26.821	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	964	LEU	0	-0.012	0.000	26.944	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	965	ARG	1	0.860	0.888	26.629	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	966	ARG	1	0.859	0.920	22.386	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	967	LYS	1	0.846	0.934	23.008	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	968	PHE	0	0.025	0.022	24.030	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	969	LEU	0	0.020	0.013	21.504	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	970	ILE	0	-0.040	-0.020	18.929	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	971	ASP	-1	-0.738	-0.832	20.162	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	972	ASP	-1	-0.783	-0.863	22.513	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	973	TYR	0	-0.010	-0.002	12.123	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	974	LEU	0	-0.076	-0.038	16.576	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	975	GLY	0	0.004	0.007	19.125	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	976	ASN	0	-0.097	-0.041	21.852	0.025	0.025	0.000	0.000	0.000	0.000
59	A	977	TYR	0	0.042	-0.001	22.240	0.014	0.014	0.000	0.000	0.000	0.000
60	A	978	GLU	-1	-0.908	-0.948	26.939	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	979	LYS	1	0.882	0.936	24.086	0.037	0.037	0.000	0.000	0.000	0.000
62	A	980	ALA	0	-0.015	-0.009	25.753	0.014	0.014	0.000	0.000	0.000	0.000
63	A	981	LEU	0	0.022	0.007	27.551	0.011	0.011	0.000	0.000	0.000	0.000
64	A	982	GLU	-1	-0.884	-0.929	31.016	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	983	HIS	0	-0.004	-0.009	27.434	0.018	0.018	0.000	0.000	0.000	0.000
66	A	984	LEU	0	0.001	0.000	29.827	0.009	0.009	0.000	0.000	0.000	0.000
67	A	985	SER	0	-0.100	-0.058	31.667	0.005	0.005	0.000	0.000	0.000	0.000
68	A	986	GLU	-1	-0.900	-0.962	34.323	0.009	0.009	0.000	0.000	0.000	0.000
69	A	987	ILE	0	-0.075	-0.030	30.341	0.008	0.008	0.000	0.000	0.000	0.000
70	A	988	ASP	-1	-0.880	-0.898	34.818	0.016	0.016	0.000	0.000	0.000	0.000
71	A	989	LYS	1	0.815	0.926	38.373	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	990	ASP	-1	-0.962	-0.995	40.662	0.021	0.021	0.000	0.000	0.000	0.000
73	A	991	GLY	0	0.032	0.013	43.461	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	992	ASN	0	0.008	-0.010	42.547	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	993	VAL	0	-0.014	-0.012	39.156	0.000	0.000	0.000	0.000	0.000	0.000
76	A	994	SER	0	-0.006	-0.016	36.397	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	995	GLU	-1	-0.891	-0.966	36.836	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	996	GLU	-1	-0.796	-0.858	29.707	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	997	VAL	0	-0.012	-0.009	32.931	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	998	ILE	0	0.003	0.004	34.909	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	999	ASP	-1	-0.869	-0.927	32.161	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	1000	TYR	0	-0.108	-0.062	25.941	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	1001	VAL	0	-0.026	-0.019	31.328	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	1002	GLU	-1	-0.895	-0.959	33.873	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	1003	SER	0	-0.085	-0.064	29.289	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	1004	HIS	1	0.786	0.884	25.454	0.107	0.107	0.000	0.000	0.000	0.000
87	A	1005	ASP	-1	-0.805	-0.881	30.359	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	1006	LEU	0	0.007	0.009	29.986	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1007	TYR	0	0.038	0.014	34.249	0.010	0.010	0.000	0.000	0.000	0.000
90	A	1008	LYS	1	0.835	0.899	34.986	0.112	0.112	0.000	0.000	0.000	0.000
91	A	1009	HIS	0	0.005	-0.001	33.025	0.003	0.003	0.000	0.000	0.000	0.000
92	A	1010	GLY	0	0.041	0.025	36.658	0.007	0.007	0.000	0.000	0.000	0.000
93	A	1011	LEU	0	-0.030	-0.021	38.163	0.006	0.006	0.000	0.000	0.000	0.000
94	A	1012	ALA	0	-0.032	-0.007	38.468	0.005	0.005	0.000	0.000	0.000	0.000
95	A	1013	LEU	0	-0.014	0.000	34.628	0.005	0.005	0.000	0.000	0.000	0.000
96	A	1014	TYR	0	0.012	-0.006	38.054	0.004	0.004	0.000	0.000	0.000	0.000
97	A	1015	ARG	1	0.923	0.966	42.297	0.033	0.033	0.000	0.000	0.000	0.000
98	A	1016	TYR	0	-0.055	-0.032	43.608	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1017	ASP	-1	-0.826	-0.912	44.047	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	1018	SER	0	0.045	0.005	45.741	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1019	GLU	-1	-0.903	-0.930	47.387	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	1020	LYS	1	0.844	0.927	39.729	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1021	GLN	0	-0.042	-0.026	43.464	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	1022	ASN	0	0.004	-0.007	44.683	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	1023	VAL	0	0.006	0.018	41.983	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1024	ILE	0	0.012	0.007	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	1025	TYR	0	-0.012	-0.029	42.249	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	1026	ASN	0	0.005	0.008	44.812	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1027	ILE	0	0.008	0.018	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1028	TYR	0	0.002	-0.003	40.596	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	1029	ALA	0	0.024	0.013	42.710	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1030	LYS	1	0.929	0.974	43.590	0.060	0.060	0.000	0.000	0.000	0.000
113	A	1031	HIS	0	-0.010	-0.001	37.469	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1032	LEU	0	0.036	0.018	42.144	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	1033	SER	0	-0.063	-0.032	44.654	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1034	SER	0	-0.098	-0.061	42.299	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1035	ASN	0	-0.067	-0.037	40.117	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	1036	GLN	0	0.024	0.006	43.853	0.002	0.002	0.000	0.000	0.000	0.000
119	A	1037	MET	0	-0.002	0.038	44.401	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1038	TYR	0	-0.003	-0.027	47.736	0.003	0.003	0.000	0.000	0.000	0.000
121	A	1039	THR	0	-0.001	-0.008	50.725	0.004	0.004	0.000	0.000	0.000	0.000
122	A	1040	ASP	-1	-0.884	-0.944	47.879	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	1041	ALA	0	0.004	0.002	48.020	0.002	0.002	0.000	0.000	0.000	0.000
124	A	1042	ALA	0	-0.014	0.003	49.327	0.003	0.003	0.000	0.000	0.000	0.000
125	A	1043	VAL	0	0.021	0.014	52.050	0.003	0.003	0.000	0.000	0.000	0.000
126	A	1044	ALA	0	0.011	0.003	48.249	0.003	0.003	0.000	0.000	0.000	0.000
127	A	1045	TYR	0	-0.006	-0.022	48.479	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1046	GLU	-1	-0.874	-0.923	52.015	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	1047	MET	0	-0.077	-0.034	49.772	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1048	LEU	0	-0.043	-0.002	48.295	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1049	GLY	0	-0.014	-0.004	52.835	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1050	LYS	1	0.819	0.922	49.311	0.033	0.033	0.000	0.000	0.000	0.000
133	A	1051	LEU	0	0.043	-0.006	54.601	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	1052	LYS	1	0.812	0.925	56.742	0.025	0.025	0.000	0.000	0.000	0.000
135	A	1053	GLU	-1	-0.806	-0.909	51.707	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	1054	ALA	0	-0.008	0.003	54.302	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	1055	MET	0	-0.034	0.004	55.387	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1056	GLY	0	0.052	0.029	55.980	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1057	ALA	0	-0.009	0.011	52.419	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1058	TYR	0	-0.027	-0.058	54.044	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	1059	GLN	0	0.022	0.005	56.964	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1060	SER	0	-0.037	-0.022	53.393	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1061	ALA	0	-0.054	-0.027	53.999	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1062	LYS	1	0.831	0.910	55.351	0.051	0.051	0.000	0.000	0.000	0.000
145	A	1063	ARG	1	0.801	0.897	56.364	0.045	0.045	0.000	0.000	0.000	0.000
146	A	1064	TRP	0	0.004	-0.011	59.754	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1065	ARG	1	0.821	0.909	63.035	0.036	0.036	0.000	0.000	0.000	0.000
148	A	1066	GLU	-1	-0.775	-0.867	59.840	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	1067	ALA	0	0.026	0.022	60.476	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1068	MET	0	0.022	0.016	61.782	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1069	SER	0	-0.073	-0.038	63.420	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1070	ILE	0	-0.002	-0.008	59.152	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1071	ALA	0	0.008	-0.002	63.413	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1072	VAL	0	0.020	0.004	65.311	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1073	GLN	0	-0.035	-0.007	65.950	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1074	LYS	1	0.824	0.902	62.400	0.021	0.021	0.000	0.000	0.000	0.000
157	A	1075	PHE	0	-0.032	-0.009	60.191	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1076	PRO	0	0.055	0.017	65.659	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1077	GLU	-1	-0.867	-0.951	64.900	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	1078	GLU	-1	-0.844	-0.908	62.859	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	1079	VAL	0	-0.073	-0.025	66.383	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1080	GLU	-1	-0.892	-0.942	68.545	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	1081	SER	0	0.053	0.017	65.420	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	1082	VAL	0	-0.035	-0.022	62.766	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1083	ALA	0	0.025	0.005	65.097	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	1084	GLU	-1	-0.939	-0.963	67.853	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	1085	GLU	-1	-0.864	-0.917	61.347	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	1086	LEU	0	-0.033	-0.020	61.742	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	1087	ILE	0	-0.005	0.000	64.442	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1088	SER	0	-0.030	0.016	64.340	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1089	SER	0	0.002	-0.028	60.744	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1090	LEU	0	-0.077	-0.047	62.618	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	1091	THR	0	-0.036	-0.037	64.652	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1092	PHE	0	-0.028	-0.002	59.378	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1093	GLU	-1	-0.863	-0.911	58.912	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	1094	HIS	0	-0.040	-0.024	62.945	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1095	ARG	1	0.777	0.900	60.280	0.046	0.046	0.000	0.000	0.000	0.000
178	A	1096	TYR	0	0.009	-0.026	66.652	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1097	VAL	0	-0.001	-0.004	70.074	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1098	ASP	-1	-0.725	-0.847	65.166	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	1099	ALA	0	0.039	0.016	68.531	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1100	ALA	0	-0.015	-0.007	69.728	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1101	ASP	-1	-0.805	-0.887	70.722	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	1102	ILE	0	-0.024	-0.003	66.688	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1103	GLN	0	0.053	0.025	71.226	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1104	LEU	0	-0.056	-0.022	74.149	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1105	GLU	-1	-0.916	-0.952	73.172	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	1106	TYR	0	-0.104	-0.082	70.611	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1107	LEU	0	-0.016	-0.005	71.478	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1108	ASP	-1	-0.930	-0.942	75.341	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	1109	ASN	0	0.004	0.017	75.194	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1110	VAL	0	-0.044	-0.044	78.412	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1111	LYS	1	0.804	0.893	80.537	0.022	0.022	0.000	0.000	0.000	0.000
194	A	1112	GLU	-1	-0.833	-0.931	76.401	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	1113	ALA	0	0.004	0.013	76.051	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1114	VAL	0	-0.049	-0.023	77.109	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1115	ALA	0	0.049	0.021	78.303	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1116	LEU	0	-0.010	-0.001	72.023	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1117	TYR	0	-0.030	-0.058	74.138	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1118	CYS	0	-0.078	-0.036	76.439	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1119	LYS	1	0.818	0.908	73.713	0.033	0.033	0.000	0.000	0.000	0.000
202	A	1120	ALA	0	0.005	0.008	72.544	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1121	TYR	0	-0.005	-0.008	74.162	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1122	ARG	1	0.814	0.886	74.197	0.032	0.032	0.000	0.000	0.000	0.000
205	A	1123	TYR	0	0.069	-0.002	77.958	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1124	ASP	-1	-0.832	-0.869	79.399	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	1125	ILE	0	-0.004	0.002	75.880	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1126	ALA	0	0.022	0.013	80.023	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1127	SER	0	-0.010	-0.026	81.330	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1128	LEU	0	-0.045	-0.018	81.419	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1129	VAL	0	0.019	0.001	79.038	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1130	ALA	0	0.028	0.025	82.458	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1131	ILE	0	0.013	0.015	85.343	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1132	LYS	1	0.872	0.937	83.000	0.021	0.021	0.000	0.000	0.000	0.000
215	A	1133	ALA	0	0.024	0.015	83.401	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1134	LYS	1	0.834	0.919	85.381	0.018	0.018	0.000	0.000	0.000	0.000
217	A	1135	LYS	1	0.959	0.982	84.542	0.020	0.020	0.000	0.000	0.000	0.000
218	A	1136	ASP	-1	-0.854	-0.940	87.983	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	1137	GLU	-1	-0.847	-0.926	88.850	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	1138	LEU	0	0.002	0.002	83.810	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1139	LEU	0	-0.036	-0.017	86.496	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1140	GLU	-1	-0.880	-0.931	88.507	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	1141	GLU	-1	-0.857	-0.917	87.389	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	1142	VAL	0	-0.019	-0.005	81.935	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1143	VAL	0	-0.012	-0.011	83.769	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1144	ASP	-1	-0.767	-0.862	85.043	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	1145	PRO	0	-0.009	-0.008	84.649	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1146	GLY	0	0.068	0.042	81.839	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1147	LEU	0	-0.068	-0.020	81.929	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1148	GLY	0	0.000	0.005	84.453	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1149	GLU	-1	-0.860	-0.919	79.343	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	1150	GLY	0	0.015	0.010	79.945	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1151	PHE	0	-0.024	-0.025	80.990	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1152	GLY	0	0.013	0.007	83.358	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1153	ILE	0	0.038	0.019	76.465	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1154	ILE	0	-0.006	-0.001	78.264	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1155	ALA	0	-0.006	-0.006	80.207	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1156	GLU	-1	-0.956	-0.971	79.064	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	1157	LEU	0	0.021	0.012	74.369	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1158	LEU	0	0.021	0.008	78.346	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1159	ALA	0	-0.023	-0.006	80.927	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1160	ASP	-1	-0.768	-0.851	75.746	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	1161	CYS	0	-0.066	-0.006	77.212	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1162	LYS	1	0.852	0.925	78.630	0.032	0.032	0.000	0.000	0.000	0.000
245	A	1163	GLY	0	0.012	0.012	81.381	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1164	GLN	0	-0.041	-0.042	73.672	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1165	ILE	0	0.082	0.045	77.321	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1166	ASN	0	-0.041	-0.024	78.969	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1167	SER	0	-0.089	-0.044	79.137	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1168	GLN	0	-0.007	-0.028	73.672	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1169	LEU	0	0.038	0.037	77.303	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1170	ARG	1	0.846	0.926	79.644	0.037	0.037	0.000	0.000	0.000	0.000
253	A	1171	ARG	1	0.924	0.980	75.903	0.043	0.043	0.000	0.000	0.000	0.000
254	A	1252	GLU	-1	-0.925	-0.971	69.322	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	1253	GLU	-1	-0.832	-0.912	64.476	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	1254	TYR	0	-0.006	-0.001	65.932	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1255	LEU	0	0.007	0.003	67.374	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1256	VAL	0	0.045	0.033	69.295	0.001	0.001	0.000	0.000	0.000	0.000
259	A	1257	GLN	0	-0.043	-0.042	62.698	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1258	SER	0	-0.081	-0.044	67.591	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1259	VAL	0	0.025	0.002	69.496	0.001	0.001	0.000	0.000	0.000	0.000
262	A	1260	GLY	0	0.016	0.008	69.092	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1261	ARG	1	0.913	0.957	65.390	0.052	0.052	0.000	0.000	0.000	0.000
264	A	1262	LEU	0	-0.027	-0.009	68.819	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1263	ILE	0	-0.004	0.011	70.731	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1264	GLU	-1	-0.793	-0.898	67.490	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	1265	ARG	1	0.763	0.849	70.306	0.043	0.043	0.000	0.000	0.000	0.000
268	A	1266	LEU	0	0.002	0.014	71.546	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1267	ASN	0	-0.041	-0.047	71.406	0.003	0.003	0.000	0.000	0.000	0.000
270	A	1268	GLN	0	-0.005	-0.002	69.070	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1269	THR	0	-0.004	-0.015	71.556	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1270	LYS	1	0.841	0.944	74.907	0.039	0.039	0.000	0.000	0.000	0.000
273	A	1271	PRO	0	-0.015	-0.009	73.368	0.001	0.001	0.000	0.000	0.000	0.000
274	A	1272	ASP	-1	-0.791	-0.890	73.998	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	1273	ALA	0	0.014	0.002	77.354	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1274	VAL	0	-0.028	-0.005	80.009	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1275	ARG	1	0.868	0.928	73.796	0.036	0.036	0.000	0.000	0.000	0.000
278	A	1276	VAL	0	0.024	0.023	80.533	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1277	VAL	0	-0.010	-0.003	82.998	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1278	GLU	-1	-0.877	-0.928	83.812	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	1279	GLY	0	0.028	0.005	84.892	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1280	LEU	0	0.005	-0.011	85.926	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1281	CYS	0	-0.095	-0.045	88.688	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1282	ARG	1	0.812	0.895	84.602	0.026	0.026	0.000	0.000	0.000	0.000
285	A	1283	ARG	1	0.786	0.863	89.047	0.023	0.023	0.000	0.000	0.000	0.000
286	A	1284	ASN	0	-0.011	-0.005	91.771	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1285	MET	0	0.041	0.056	88.950	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1286	ARG	1	0.866	0.908	91.978	0.021	0.021	0.000	0.000	0.000	0.000
289	A	1287	GLU	-1	-0.876	-0.939	93.155	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	1288	GLN	0	-0.020	-0.005	88.359	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1289	ALA	0	0.021	0.010	88.458	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1290	HIS	0	-0.010	-0.015	88.885	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1291	GLN	0	0.007	0.003	88.908	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1292	ILE	0	0.001	0.010	83.554	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1293	GLN	0	0.070	0.041	85.405	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1294	LYS	1	0.867	0.937	86.634	0.028	0.028	0.000	0.000	0.000	0.000
297	A	1295	ASN	0	-0.018	-0.023	84.932	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1296	PHE	0	0.040	0.015	77.390	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1297	VAL	0	-0.004	0.000	82.742	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1298	GLU	-1	-0.813	-0.897	85.007	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	1299	VAL	0	-0.017	-0.008	79.588	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1300	LEU	0	0.030	0.009	78.500	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1301	ASP	-1	-0.878	-0.943	81.575	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	1302	LEU	0	-0.036	-0.007	81.922	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1303	LEU	0	0.020	0.007	75.809	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1304	LYS	1	0.788	0.878	79.310	0.033	0.033	0.000	0.000	0.000	0.000
307	A	1305	ALA	0	-0.017	0.016	80.880	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1306	ASN	0	0.054	-0.002	80.042	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1307	VAL	0	-0.028	-0.011	74.614	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1308	LYS	1	0.802	0.893	76.076	0.038	0.038	0.000	0.000	0.000	0.000
311	A	1309	GLU	-1	-0.952	-0.971	78.406	-0.037	-0.037	0.000	0.000	0.000	0.000
312	A	1310	ILE	0	-0.051	-0.007	73.455	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1337	GLU	-1	-0.892	-0.953	71.560	-0.041	-0.041	0.000	0.000	0.000	0.000
314	A	1338	ILE	0	-0.007	-0.002	73.463	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1339	HIS	0	-0.058	-0.027	72.380	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1340	ASP	-1	-0.786	-0.901	77.051	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	1341	PHE	0	0.007	0.000	79.653	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1342	PRO	0	-0.041	-0.014	79.839	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1343	LYS	1	0.811	0.897	82.841	0.028	0.028	0.000	0.000	0.000	0.000
320	A	1344	SER	0	0.012	-0.001	86.410	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1345	HIS	0	0.039	-0.007	88.682	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1346	ILE	0	-0.041	-0.016	91.684	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1347	VAL	0	-0.006	0.000	90.397	0.001	0.001	0.000	0.000	0.000	0.000
324	A	1348	ASP	-1	-0.833	-0.893	91.305	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	1349	PHE	0	-0.004	0.019	92.976	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:919:GLN)