FMO DATABASE

FMODB ID: 53K6Z

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:

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. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4147690.944044
FMO2-HF: Nuclear repulsion	4016706.851215
FMO2-HF: Total energy	-130984.092829
FMO2-MP2: Total energy	-131368.087837

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.
-7.987	0.342	2.327	-4.33	-6.327	-0.015

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 : -0.060 / q_NPA : -0.048

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	-0.020	-0.013	3.818	3.351	4.953	-0.024	-0.776	-0.802	0.001
4	A	922	ASN	0	0.030	0.006	5.465	-0.631	-0.631	0.000	0.000	0.000	0.000
5	A	923	VAL	0	0.040	0.003	8.346	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	924	VAL	0	0.009	0.044	9.981	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	925	TYR	0	0.037	0.014	9.851	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	926	LYS	1	0.999	1.000	11.809	0.689	0.689	0.000	0.000	0.000	0.000
9	A	927	SER	0	-0.009	-0.045	14.242	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	928	ALA	0	-0.024	-0.003	15.124	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	929	LEU	0	0.048	0.011	14.200	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	930	SER	0	-0.038	-0.007	17.443	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	931	LEU	0	-0.061	-0.029	19.984	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	932	TYR	0	-0.067	-0.049	21.181	0.013	0.013	0.000	0.000	0.000	0.000
15	A	933	ASP	-1	-0.856	-0.916	19.510	0.379	0.379	0.000	0.000	0.000	0.000
16	A	934	VAL	0	0.060	0.009	17.526	0.035	0.035	0.000	0.000	0.000	0.000
17	A	935	SER	0	0.000	-0.001	16.849	0.098	0.098	0.000	0.000	0.000	0.000
18	A	936	LEU	0	-0.021	-0.005	16.455	0.112	0.112	0.000	0.000	0.000	0.000
19	A	937	ALA	0	0.033	0.015	14.214	0.080	0.080	0.000	0.000	0.000	0.000
20	A	938	LEU	0	0.022	0.006	12.451	0.155	0.155	0.000	0.000	0.000	0.000
21	A	939	LEU	0	-0.072	-0.036	12.051	0.236	0.236	0.000	0.000	0.000	0.000
22	A	940	VAL	0	-0.012	-0.003	10.510	0.189	0.189	0.000	0.000	0.000	0.000
23	A	941	ALA	0	0.027	0.013	8.442	0.221	0.221	0.000	0.000	0.000	0.000
24	A	942	GLN	0	0.012	0.008	7.006	0.232	0.232	0.000	0.000	0.000	0.000
25	A	943	LYS	1	0.936	0.974	7.862	-0.635	-0.635	0.000	0.000	0.000	0.000
26	A	944	SER	0	-0.073	-0.053	5.728	-0.351	-0.351	0.000	0.000	0.000	0.000
27	A	945	GLN	0	-0.088	-0.037	3.258	-0.072	0.728	0.021	-0.191	-0.630	-0.001
28	A	946	MET	0	0.015	0.049	2.510	-2.410	0.590	1.833	-2.219	-2.615	-0.020
29	A	947	ASP	-1	-0.738	-0.859	2.319	4.586	6.994	0.481	-0.933	-1.956	0.004
30	A	948	PRO	0	0.008	-0.019	3.986	-3.582	-3.116	0.018	-0.209	-0.275	0.001
31	A	949	ARG	1	0.856	0.906	4.724	-3.553	-3.509	-0.001	-0.001	-0.042	0.000
32	A	950	GLU	-1	-0.938	-0.965	5.121	-5.241	-5.232	-0.001	-0.001	-0.007	0.000
33	A	951	TYR	0	-0.049	-0.024	6.641	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	952	LEU	0	-0.033	-0.013	10.093	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	953	PRO	0	-0.016	-0.002	11.151	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	954	PHE	0	0.054	0.029	13.495	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	955	LEU	0	-0.028	-0.031	13.666	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	956	GLN	0	-0.010	-0.006	16.416	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	957	GLU	-1	-0.852	-0.919	18.370	0.055	0.055	0.000	0.000	0.000	0.000
40	A	958	LEU	0	-0.059	-0.017	17.725	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	959	GLN	0	-0.097	-0.038	19.791	0.010	0.010	0.000	0.000	0.000	0.000
42	A	960	ASP	-1	-0.904	-0.935	22.614	0.289	0.289	0.000	0.000	0.000	0.000
43	A	961	ASN	0	-0.052	-0.008	23.727	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	962	GLU	-1	-0.877	-0.943	26.489	0.104	0.104	0.000	0.000	0.000	0.000
45	A	963	PRO	0	-0.030	-0.043	27.315	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	964	LEU	0	0.034	0.029	27.520	0.000	0.000	0.000	0.000	0.000	0.000
47	A	965	ARG	1	1.045	1.022	26.315	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	966	ARG	1	0.791	0.888	22.492	-0.223	-0.223	0.000	0.000	0.000	0.000
49	A	967	LYS	1	0.934	0.953	23.400	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	968	PHE	0	0.023	0.030	24.344	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	969	LEU	0	0.043	0.021	21.425	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	970	ILE	0	-0.062	-0.024	19.197	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	971	ASP	-1	-0.816	-0.895	20.272	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	972	ASP	-1	-0.883	-0.950	21.997	-0.245	-0.245	0.000	0.000	0.000	0.000
55	A	973	TYR	0	-0.041	-0.013	12.241	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	974	LEU	0	-0.106	-0.060	16.503	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	975	GLY	0	0.028	0.029	18.995	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	976	ASN	0	-0.061	-0.028	22.040	0.003	0.003	0.000	0.000	0.000	0.000
59	A	977	TYR	0	0.031	-0.003	22.652	0.018	0.018	0.000	0.000	0.000	0.000
60	A	978	GLU	-1	-0.913	-0.964	27.281	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	979	LYS	1	0.916	0.936	25.820	0.013	0.013	0.000	0.000	0.000	0.000
62	A	980	ALA	0	0.017	0.022	26.170	0.018	0.018	0.000	0.000	0.000	0.000
63	A	981	LEU	0	0.009	0.004	27.823	0.017	0.017	0.000	0.000	0.000	0.000
64	A	982	GLU	-1	-0.940	-0.973	31.303	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	983	HIS	0	-0.074	-0.035	27.309	0.025	0.025	0.000	0.000	0.000	0.000
66	A	984	LEU	0	0.009	0.006	30.036	0.011	0.011	0.000	0.000	0.000	0.000
67	A	985	SER	0	-0.093	-0.040	31.797	0.004	0.004	0.000	0.000	0.000	0.000
68	A	986	GLU	-1	-0.955	-1.001	34.003	0.025	0.025	0.000	0.000	0.000	0.000
69	A	987	ILE	0	-0.105	-0.035	30.537	0.010	0.010	0.000	0.000	0.000	0.000
70	A	988	ASP	-1	-0.916	-0.946	34.909	0.024	0.024	0.000	0.000	0.000	0.000
71	A	989	LYS	1	0.883	0.967	38.561	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	990	ASP	-1	-0.993	-1.013	41.085	0.030	0.030	0.000	0.000	0.000	0.000
73	A	991	GLY	0	0.053	0.020	42.808	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	992	ASN	0	-0.023	-0.025	43.076	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	993	VAL	0	-0.024	-0.018	39.150	0.003	0.003	0.000	0.000	0.000	0.000
76	A	994	SER	0	0.051	0.038	36.079	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	995	GLU	-1	-0.918	-0.981	36.885	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	996	GLU	-1	-0.908	-0.948	30.364	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	997	VAL	0	-0.051	-0.031	32.966	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	998	ILE	0	0.003	-0.003	34.675	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	999	ASP	-1	-0.803	-0.887	32.823	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	1000	TYR	0	-0.074	0.006	25.711	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	1001	VAL	0	-0.048	-0.030	31.406	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	1002	GLU	-1	-0.936	-0.978	34.141	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	1003	SER	0	-0.063	-0.074	29.177	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	1004	HIS	1	0.849	0.925	25.219	0.183	0.183	0.000	0.000	0.000	0.000
87	A	1005	ASP	-1	-0.831	-0.899	30.277	-0.167	-0.167	0.000	0.000	0.000	0.000
88	A	1006	LEU	0	0.000	0.012	30.230	0.000	0.000	0.000	0.000	0.000	0.000
89	A	1007	TYR	0	0.074	0.035	34.601	0.016	0.016	0.000	0.000	0.000	0.000
90	A	1008	LYS	1	0.789	0.879	35.477	0.157	0.157	0.000	0.000	0.000	0.000
91	A	1009	HIS	0	0.064	0.030	33.248	0.003	0.003	0.000	0.000	0.000	0.000
92	A	1010	GLY	0	0.038	0.022	36.690	0.010	0.010	0.000	0.000	0.000	0.000
93	A	1011	LEU	0	-0.041	-0.033	38.156	0.009	0.009	0.000	0.000	0.000	0.000
94	A	1012	ALA	0	-0.033	-0.009	38.510	0.007	0.007	0.000	0.000	0.000	0.000
95	A	1013	LEU	0	0.023	0.022	35.000	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1014	TYR	0	-0.010	-0.010	38.508	0.010	0.010	0.000	0.000	0.000	0.000
97	A	1015	ARG	1	0.953	0.991	42.421	0.042	0.042	0.000	0.000	0.000	0.000
98	A	1016	TYR	0	-0.069	-0.053	44.245	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1017	ASP	-1	-0.886	-0.942	44.910	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	1018	SER	0	0.036	0.000	46.321	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	1019	GLU	-1	-0.951	-0.961	48.184	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	1020	LYS	1	0.957	0.985	40.324	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1021	GLN	0	-0.020	-0.013	43.905	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	1022	ASN	0	-0.006	-0.013	44.961	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	1023	VAL	0	-0.015	0.003	42.148	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	1024	ILE	0	0.009	0.005	39.115	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	1025	TYR	0	0.016	-0.009	42.289	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	1026	ASN	0	-0.004	-0.002	45.086	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	1027	ILE	0	0.018	0.024	38.785	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	1028	TYR	0	-0.018	-0.009	41.172	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	1029	ALA	0	0.034	0.021	42.654	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	1030	LYS	1	0.984	1.003	43.157	0.084	0.084	0.000	0.000	0.000	0.000
113	A	1031	HIS	0	0.059	0.053	37.614	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1032	LEU	0	0.023	-0.005	41.997	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	1033	SER	0	-0.087	-0.070	44.533	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1034	SER	0	-0.086	-0.034	42.297	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1035	ASN	0	-0.065	-0.023	39.509	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	1036	GLN	0	0.022	-0.004	43.647	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1037	MET	0	-0.012	0.018	44.514	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1038	TYR	0	0.004	-0.014	47.766	0.004	0.004	0.000	0.000	0.000	0.000
121	A	1039	THR	0	0.025	-0.002	50.851	0.005	0.005	0.000	0.000	0.000	0.000
122	A	1040	ASP	-1	-0.909	-0.947	47.912	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	1041	ALA	0	-0.003	-0.001	48.260	0.003	0.003	0.000	0.000	0.000	0.000
124	A	1042	ALA	0	-0.006	0.002	49.206	0.004	0.004	0.000	0.000	0.000	0.000
125	A	1043	VAL	0	0.025	0.012	51.957	0.004	0.004	0.000	0.000	0.000	0.000
126	A	1044	ALA	0	0.008	0.007	48.395	0.004	0.004	0.000	0.000	0.000	0.000
127	A	1045	TYR	0	0.006	-0.017	47.787	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1046	GLU	-1	-0.874	-0.911	51.942	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	1047	MET	0	-0.068	-0.028	50.258	0.003	0.003	0.000	0.000	0.000	0.000
130	A	1048	LEU	0	-0.046	-0.009	48.251	0.003	0.003	0.000	0.000	0.000	0.000
131	A	1049	GLY	0	-0.025	-0.001	52.796	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1050	LYS	1	0.876	0.959	49.124	0.053	0.053	0.000	0.000	0.000	0.000
133	A	1051	LEU	0	0.043	-0.002	54.720	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	1052	LYS	1	0.889	0.972	56.613	0.043	0.043	0.000	0.000	0.000	0.000
135	A	1053	GLU	-1	-0.876	-0.953	51.390	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	1054	ALA	0	0.010	0.008	54.003	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1055	MET	0	-0.040	-0.005	55.206	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	1056	GLY	0	0.027	0.016	55.722	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1057	ALA	0	0.018	0.035	52.218	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	1058	TYR	0	-0.039	-0.073	53.997	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	1059	GLN	0	0.017	0.003	56.892	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1060	SER	0	-0.031	-0.032	53.501	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1061	ALA	0	-0.043	-0.018	54.153	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	1062	LYS	1	0.899	0.949	55.433	0.076	0.076	0.000	0.000	0.000	0.000
145	A	1063	ARG	1	0.778	0.885	56.193	0.065	0.065	0.000	0.000	0.000	0.000
146	A	1064	TRP	0	0.048	0.001	59.848	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1065	ARG	1	0.928	0.975	63.040	0.051	0.051	0.000	0.000	0.000	0.000
148	A	1066	GLU	-1	-0.744	-0.858	59.325	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	1067	ALA	0	0.007	0.038	60.605	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1068	MET	0	0.009	0.014	61.765	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1069	SER	0	-0.076	-0.056	63.093	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1070	ILE	0	0.008	-0.004	59.100	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1071	ALA	0	-0.008	-0.020	63.362	0.002	0.002	0.000	0.000	0.000	0.000
154	A	1072	VAL	0	0.014	0.013	65.280	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1073	GLN	0	-0.057	-0.030	65.736	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1074	LYS	1	0.872	0.926	62.614	0.031	0.031	0.000	0.000	0.000	0.000
157	A	1075	PHE	0	0.001	0.012	60.052	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1076	PRO	0	0.058	0.028	65.732	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1077	GLU	-1	-0.920	-0.965	65.607	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	1078	GLU	-1	-0.886	-0.960	62.901	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	1079	VAL	0	-0.057	-0.020	66.583	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1080	GLU	-1	-0.887	-0.956	68.381	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	1081	SER	0	0.044	0.019	65.517	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1082	VAL	0	-0.029	-0.010	62.373	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1083	ALA	0	0.016	0.011	64.842	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	1084	GLU	-1	-0.931	-0.959	67.757	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	1085	GLU	-1	-0.921	-0.945	61.407	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	1086	LEU	0	-0.028	-0.044	61.398	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	1087	ILE	0	-0.007	-0.001	64.243	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1088	SER	0	0.011	0.025	64.683	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1089	SER	0	-0.040	-0.017	61.012	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1090	LEU	0	-0.052	-0.039	62.707	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	1091	THR	0	-0.034	-0.021	64.427	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1092	PHE	0	-0.038	-0.002	59.160	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1093	GLU	-1	-0.949	-0.978	58.576	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	1094	HIS	0	-0.071	-0.049	62.826	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1095	ARG	1	0.842	0.948	60.424	0.066	0.066	0.000	0.000	0.000	0.000
178	A	1096	TYR	0	0.020	-0.010	66.612	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1097	VAL	0	0.011	-0.001	70.273	0.002	0.002	0.000	0.000	0.000	0.000
180	A	1098	ASP	-1	-0.793	-0.901	65.768	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	1099	ALA	0	0.024	0.013	68.372	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1100	ALA	0	-0.011	-0.015	69.527	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1101	ASP	-1	-0.841	-0.883	70.845	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	1102	ILE	0	-0.036	-0.005	66.794	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1103	GLN	0	0.050	0.014	71.242	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1104	LEU	0	-0.057	-0.032	74.027	0.002	0.002	0.000	0.000	0.000	0.000
187	A	1105	GLU	-1	-0.979	-0.996	73.505	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	1106	TYR	0	-0.044	-0.026	70.329	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1107	LEU	0	-0.031	-0.008	71.656	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1108	ASP	-1	-0.936	-0.942	74.988	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	1109	ASN	0	0.015	0.023	75.945	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1110	VAL	0	-0.010	-0.032	78.323	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1111	LYS	1	0.906	0.949	80.557	0.034	0.034	0.000	0.000	0.000	0.000
194	A	1112	GLU	-1	-0.895	-0.945	76.403	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	1113	ALA	0	0.003	0.005	75.896	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	1114	VAL	0	-0.033	-0.018	76.947	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1115	ALA	0	0.038	0.017	78.070	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1116	LEU	0	-0.006	-0.002	72.106	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1117	TYR	0	-0.040	-0.077	74.180	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1118	CYS	0	-0.052	-0.026	76.469	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1119	LYS	1	0.913	0.978	73.356	0.049	0.049	0.000	0.000	0.000	0.000
202	A	1120	ALA	0	-0.015	-0.004	72.682	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1121	TYR	0	0.011	0.009	74.049	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1122	ARG	1	0.796	0.897	74.084	0.046	0.046	0.000	0.000	0.000	0.000
205	A	1123	TYR	0	0.097	0.028	77.812	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1124	ASP	-1	-0.827	-0.889	79.636	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	1125	ILE	0	-0.009	-0.002	75.743	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1126	ALA	0	0.030	0.016	79.820	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1127	SER	0	-0.012	-0.035	81.128	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1128	LEU	0	-0.044	-0.005	81.618	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1129	VAL	0	0.034	0.018	78.953	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1130	ALA	0	0.017	0.015	82.397	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1131	ILE	0	0.020	0.005	85.157	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1132	LYS	1	0.888	0.950	83.518	0.029	0.029	0.000	0.000	0.000	0.000
215	A	1133	ALA	0	-0.005	-0.007	83.554	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1134	LYS	1	0.847	0.923	85.446	0.026	0.026	0.000	0.000	0.000	0.000
217	A	1135	LYS	1	0.964	0.983	85.103	0.030	0.030	0.000	0.000	0.000	0.000
218	A	1136	ASP	-1	-0.862	-0.934	88.166	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	1137	GLU	-1	-0.843	-0.923	89.296	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	1138	LEU	0	-0.007	0.002	83.885	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1139	LEU	0	-0.074	-0.026	86.600	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1140	GLU	-1	-0.922	-0.965	88.411	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	1141	GLU	-1	-0.942	-0.997	87.329	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	1142	VAL	0	-0.048	-0.019	81.875	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1143	VAL	0	-0.023	-0.019	83.757	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1144	ASP	-1	-0.758	-0.865	84.949	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	1145	PRO	0	0.003	0.007	84.852	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1146	GLY	0	0.038	0.027	81.986	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1147	LEU	0	-0.059	-0.037	82.142	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1148	GLY	0	-0.024	-0.004	84.473	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1149	GLU	-1	-0.932	-0.973	80.012	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	1150	GLY	0	-0.004	-0.003	79.712	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1151	PHE	0	-0.036	-0.026	80.764	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1152	GLY	0	0.022	0.005	83.190	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1153	ILE	0	0.043	0.027	76.335	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1154	ILE	0	-0.015	-0.009	78.093	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1155	ALA	0	-0.027	-0.019	79.892	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1156	GLU	-1	-0.951	-0.972	79.484	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	1157	LEU	0	0.025	0.017	74.319	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1158	LEU	0	-0.011	-0.018	78.295	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1159	ALA	0	-0.019	0.001	80.673	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1160	ASP	-1	-0.877	-0.924	76.555	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	1161	CYS	0	-0.045	0.002	76.610	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1162	LYS	1	0.870	0.937	78.269	0.045	0.045	0.000	0.000	0.000	0.000
245	A	1163	GLY	0	-0.010	-0.017	81.360	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1164	GLN	0	-0.036	-0.026	72.863	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1165	ILE	0	0.037	0.026	77.131	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1166	ASN	0	0.060	0.024	78.565	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1167	SER	0	-0.093	-0.033	78.153	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1168	GLN	0	-0.023	-0.070	72.341	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1169	LEU	0	-0.023	0.028	76.869	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1170	ARG	1	0.887	0.950	79.283	0.053	0.053	0.000	0.000	0.000	0.000
253	A	1171	ARG	1	0.906	0.973	75.683	0.062	0.062	0.000	0.000	0.000	0.000
254	A	1252	GLU	-1	-0.938	-0.977	68.552	-0.076	-0.076	0.000	0.000	0.000	0.000
255	A	1253	GLU	-1	-0.854	-0.923	63.633	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	1254	TYR	0	-0.026	-0.013	65.629	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1255	LEU	0	0.008	-0.019	67.042	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1256	VAL	0	0.064	0.033	69.000	0.002	0.002	0.000	0.000	0.000	0.000
259	A	1257	GLN	0	-0.026	-0.019	62.279	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1258	SER	0	-0.070	-0.021	67.235	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1259	VAL	0	0.036	0.010	69.008	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1260	GLY	0	0.029	0.009	68.757	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1261	ARG	1	0.924	0.962	65.302	0.075	0.075	0.000	0.000	0.000	0.000
264	A	1262	LEU	0	0.007	0.000	68.494	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1263	ILE	0	0.005	0.019	70.230	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1264	GLU	-1	-0.859	-0.907	66.560	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	1265	ARG	1	0.861	0.915	69.705	0.062	0.062	0.000	0.000	0.000	0.000
268	A	1266	LEU	0	0.001	0.033	71.131	0.002	0.002	0.000	0.000	0.000	0.000
269	A	1267	ASN	0	-0.041	-0.054	71.339	0.003	0.003	0.000	0.000	0.000	0.000
270	A	1268	GLN	0	-0.002	0.012	68.833	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1269	THR	0	0.010	-0.033	71.283	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1270	LYS	1	0.832	0.936	74.553	0.054	0.054	0.000	0.000	0.000	0.000
273	A	1271	PRO	0	-0.008	-0.010	73.121	0.002	0.002	0.000	0.000	0.000	0.000
274	A	1272	ASP	-1	-0.858	-0.929	73.913	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	1273	ALA	0	0.010	-0.003	77.063	0.002	0.002	0.000	0.000	0.000	0.000
276	A	1274	VAL	0	-0.023	-0.003	79.720	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1275	ARG	1	0.967	0.997	74.640	0.049	0.049	0.000	0.000	0.000	0.000
278	A	1276	VAL	0	0.042	0.032	80.316	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1277	VAL	0	-0.023	-0.012	82.813	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1278	GLU	-1	-0.986	-1.004	84.188	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	1279	GLY	0	-0.016	-0.016	84.773	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1280	LEU	0	0.016	-0.009	85.862	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1281	CYS	0	-0.069	-0.024	88.426	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1282	ARG	1	0.920	0.968	85.948	0.035	0.035	0.000	0.000	0.000	0.000
285	A	1283	ARG	1	0.840	0.911	88.900	0.034	0.034	0.000	0.000	0.000	0.000
286	A	1284	ASN	0	-0.016	-0.003	91.586	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1285	MET	0	0.037	0.039	89.939	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1286	ARG	1	0.878	0.907	91.971	0.029	0.029	0.000	0.000	0.000	0.000
289	A	1287	GLU	-1	-0.888	-0.939	93.062	-0.035	-0.035	0.000	0.000	0.000	0.000
290	A	1288	GLN	0	0.002	0.010	88.818	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1289	ALA	0	0.023	0.006	88.327	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1290	HIS	0	-0.025	-0.037	88.693	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1291	GLN	0	-0.003	-0.002	88.210	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1292	ILE	0	-0.002	0.014	83.576	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1293	GLN	0	0.056	0.023	85.134	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	1294	LYS	1	0.953	0.986	86.451	0.039	0.039	0.000	0.000	0.000	0.000
297	A	1295	ASN	0	-0.013	-0.016	84.911	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1296	PHE	0	0.046	0.016	77.472	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1297	VAL	0	-0.021	-0.011	82.478	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1298	GLU	-1	-0.841	-0.915	84.390	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	1299	VAL	0	-0.007	-0.003	79.297	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1300	LEU	0	0.027	0.009	78.711	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1301	ASP	-1	-0.858	-0.935	80.920	-0.045	-0.045	0.000	0.000	0.000	0.000
304	A	1302	LEU	0	-0.013	-0.002	80.911	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1303	LEU	0	-0.034	-0.024	75.443	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1304	LYS	1	0.817	0.906	78.767	0.045	0.045	0.000	0.000	0.000	0.000
307	A	1305	ALA	0	-0.016	0.010	80.430	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1306	ASN	0	0.041	-0.012	79.619	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1307	VAL	0	-0.028	-0.001	74.272	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1308	LYS	1	0.860	0.929	75.532	0.052	0.052	0.000	0.000	0.000	0.000
311	A	1309	GLU	-1	-0.998	-0.986	76.940	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	1310	ILE	0	-0.040	-0.010	72.976	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1337	GLU	-1	-0.878	-0.928	71.008	-0.056	-0.056	0.000	0.000	0.000	0.000
314	A	1338	ILE	0	-0.025	-0.013	73.017	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1339	HIS	0	-0.071	-0.043	72.077	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1340	ASP	-1	-0.826	-0.937	76.746	-0.046	-0.046	0.000	0.000	0.000	0.000
317	A	1341	PHE	0	-0.021	-0.009	79.507	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1342	PRO	0	-0.041	-0.009	79.721	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1343	LYS	1	0.975	0.990	82.610	0.040	0.040	0.000	0.000	0.000	0.000
320	A	1344	SER	0	0.017	0.011	86.187	0.001	0.001	0.000	0.000	0.000	0.000
321	A	1345	HIS	0	0.048	-0.009	88.439	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1346	ILE	0	-0.048	-0.020	91.751	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1347	VAL	0	-0.001	0.004	89.943	0.001	0.001	0.000	0.000	0.000	0.000
324	A	1348	ASP	-1	-0.945	-0.956	91.025	-0.038	-0.038	0.000	0.000	0.000	0.000
325	A	1349	PHE	0	-0.022	0.012	92.550	0.001	0.001	0.000	0.000	0.000	0.000

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