FMO DATABASE

FMODB ID: 821MY

Calculation Name: 2QOM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QOM

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BSW5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3452852.525028
FMO2-HF: Nuclear repulsion	3349620.707826
FMO2-HF: Total energy	-103231.817202
FMO2-MP2: Total energy	-103534.674279

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:1024:ASN)

Summations of interaction energy for fragment #1(A:1024:ASN)

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.
-70.791	-56.229	17.853	-13.88	-18.534	-0.055

Interaction energy analysis for fragmet #1(A:1024:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.030

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	1026	ASN	0	0.014	-0.009	3.268	0.601	2.897	0.055	-0.869	-1.482	0.005
4	A	1027	LYS	1	0.817	0.903	2.245	-24.384	-21.942	6.770	-3.592	-5.620	0.036
5	A	1028	ARG	1	0.795	0.879	3.702	0.664	1.437	0.004	-0.293	-0.484	0.001
6	A	1029	MET	0	-0.035	0.002	5.577	-0.449	-0.449	0.000	0.000	0.000	0.000
7	A	1030	GLY	0	0.027	0.014	7.604	0.401	0.401	0.000	0.000	0.000	0.000
8	A	1031	ASP	-1	-0.813	-0.901	8.095	-1.234	-1.234	0.000	0.000	0.000	0.000
9	A	1032	LEU	0	-0.017	-0.024	9.891	0.132	0.132	0.000	0.000	0.000	0.000
10	A	1033	ARG	1	0.855	0.942	9.474	1.779	1.779	0.000	0.000	0.000	0.000
11	A	1034	ASP	-1	-0.833	-0.910	14.310	-0.445	-0.445	0.000	0.000	0.000	0.000
12	A	1035	ILE	0	-0.063	-0.010	15.144	0.119	0.119	0.000	0.000	0.000	0.000
13	A	1036	ASN	0	0.029	0.019	18.317	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	1037	GLY	0	-0.026	-0.015	21.427	0.042	0.042	0.000	0.000	0.000	0.000
15	A	1038	GLU	-1	-0.808	-0.920	20.385	-0.452	-0.452	0.000	0.000	0.000	0.000
16	A	1039	ALA	0	-0.113	-0.052	19.988	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	1040	GLY	0	0.080	0.036	17.062	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	1041	ALA	0	-0.043	-0.012	16.646	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	1042	TRP	0	-0.022	-0.024	9.004	0.055	0.055	0.000	0.000	0.000	0.000
20	A	1043	ALA	0	0.007	-0.006	13.529	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	1044	ARG	1	0.803	0.924	5.754	-4.278	-4.278	0.000	0.000	0.000	0.000
22	A	1045	ILE	0	-0.018	-0.003	11.034	-0.224	-0.224	0.000	0.000	0.000	0.000
23	A	1046	MET	0	-0.026	-0.016	6.972	0.918	0.918	0.000	0.000	0.000	0.000
24	A	1047	SER	0	0.001	0.016	10.464	-0.406	-0.406	0.000	0.000	0.000	0.000
25	A	1048	GLY	0	0.051	0.020	12.270	0.407	0.407	0.000	0.000	0.000	0.000
26	A	1049	THR	0	-0.057	-0.028	13.494	-0.313	-0.313	0.000	0.000	0.000	0.000
27	A	1050	GLY	0	0.042	0.033	15.367	0.174	0.174	0.000	0.000	0.000	0.000
28	A	1051	SER	0	-0.043	-0.029	16.441	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	1052	ALA	0	0.014	0.008	18.873	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	1053	SER	0	-0.019	-0.012	20.490	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	1054	GLY	0	-0.062	-0.043	24.092	0.010	0.010	0.000	0.000	0.000	0.000
32	A	1055	GLY	0	0.118	0.064	26.412	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	1056	PHE	0	-0.087	-0.047	18.170	0.011	0.011	0.000	0.000	0.000	0.000
34	A	1057	SER	0	0.033	0.014	20.500	0.036	0.036	0.000	0.000	0.000	0.000
35	A	1058	ASP	-1	-0.770	-0.858	16.064	1.169	1.169	0.000	0.000	0.000	0.000
36	A	1059	ASN	0	0.008	0.006	16.838	0.064	0.064	0.000	0.000	0.000	0.000
37	A	1060	TYR	0	0.027	0.017	10.660	0.042	0.042	0.000	0.000	0.000	0.000
38	A	1061	THR	0	0.013	0.001	14.446	0.191	0.191	0.000	0.000	0.000	0.000
39	A	1062	HIS	0	-0.063	-0.040	9.521	0.028	0.028	0.000	0.000	0.000	0.000
40	A	1063	VAL	0	0.028	0.013	12.085	0.239	0.239	0.000	0.000	0.000	0.000
41	A	1064	GLN	0	0.024	0.009	8.115	0.498	0.498	0.000	0.000	0.000	0.000
42	A	1065	VAL	0	0.032	0.017	12.737	0.025	0.025	0.000	0.000	0.000	0.000
43	A	1066	GLY	0	0.034	0.022	12.982	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	1067	VAL	0	-0.037	-0.009	14.025	0.038	0.038	0.000	0.000	0.000	0.000
45	A	1068	ASP	-1	-0.788	-0.831	13.485	-0.579	-0.579	0.000	0.000	0.000	0.000
46	A	1069	LYS	1	0.850	0.906	16.072	0.376	0.376	0.000	0.000	0.000	0.000
47	A	1070	LYS	1	0.803	0.919	16.952	0.482	0.482	0.000	0.000	0.000	0.000
48	A	1071	HIS	1	0.823	0.911	17.860	0.760	0.760	0.000	0.000	0.000	0.000
49	A	1072	GLU	-1	-0.789	-0.883	19.152	-0.543	-0.543	0.000	0.000	0.000	0.000
50	A	1073	LEU	0	-0.059	-0.046	21.645	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	1074	ASP	-1	-0.951	-0.980	21.728	-0.598	-0.598	0.000	0.000	0.000	0.000
52	A	1075	GLY	0	0.047	0.028	19.307	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	1076	LEU	0	-0.157	-0.085	17.450	-0.162	-0.162	0.000	0.000	0.000	0.000
54	A	1077	ASP	-1	-0.714	-0.840	15.698	-0.650	-0.650	0.000	0.000	0.000	0.000
55	A	1078	LEU	0	-0.080	-0.031	13.633	-0.207	-0.207	0.000	0.000	0.000	0.000
56	A	1079	PHE	0	0.055	0.018	12.090	0.186	0.186	0.000	0.000	0.000	0.000
57	A	1080	THR	0	0.015	-0.010	12.869	-0.194	-0.194	0.000	0.000	0.000	0.000
58	A	1081	GLY	0	-0.006	0.000	12.628	0.167	0.167	0.000	0.000	0.000	0.000
59	A	1082	PHE	0	-0.015	0.004	13.312	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	1083	THR	0	-0.054	-0.036	9.366	0.160	0.160	0.000	0.000	0.000	0.000
61	A	1084	VAL	0	0.020	0.009	12.813	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	1085	THR	0	-0.067	-0.032	10.647	0.158	0.158	0.000	0.000	0.000	0.000
63	A	1086	HIS	0	0.005	-0.017	13.924	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	1087	THR	0	-0.053	-0.027	13.697	0.271	0.271	0.000	0.000	0.000	0.000
65	A	1088	ASP	-1	-0.827	-0.885	15.740	0.613	0.613	0.000	0.000	0.000	0.000
66	A	1089	SER	0	-0.042	-0.038	16.726	0.198	0.198	0.000	0.000	0.000	0.000
67	A	1090	SER	0	-0.038	-0.012	18.470	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	1091	ALA	0	0.022	-0.003	19.942	0.082	0.082	0.000	0.000	0.000	0.000
69	A	1092	SER	0	0.012	0.007	22.035	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	1093	ALA	0	-0.056	-0.021	24.623	0.027	0.027	0.000	0.000	0.000	0.000
71	A	1094	ASP	-1	-0.849	-0.917	26.586	0.335	0.335	0.000	0.000	0.000	0.000
72	A	1095	VAL	0	-0.097	-0.067	28.532	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	1096	PHE	0	-0.090	-0.040	23.325	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	1097	SER	0	0.010	0.013	27.004	0.026	0.026	0.000	0.000	0.000	0.000
75	A	1098	GLY	0	0.056	0.003	25.448	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	1099	LYS	1	0.834	0.887	22.973	-0.376	-0.376	0.000	0.000	0.000	0.000
77	A	1100	THR	0	-0.026	-0.031	19.723	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	1101	LYS	1	0.888	0.963	19.986	-0.332	-0.332	0.000	0.000	0.000	0.000
79	A	1102	SER	0	0.014	0.005	16.464	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	1103	VAL	0	0.020	0.023	17.200	0.085	0.085	0.000	0.000	0.000	0.000
81	A	1104	GLY	0	0.005	-0.001	14.111	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	1105	ALA	0	-0.002	0.002	14.369	0.026	0.026	0.000	0.000	0.000	0.000
83	A	1106	GLY	0	0.012	0.004	11.352	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	1107	LEU	0	0.000	0.011	11.961	0.072	0.072	0.000	0.000	0.000	0.000
85	A	1108	TYR	0	-0.036	-0.052	8.109	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	1109	ALA	0	-0.011	-0.008	9.467	0.317	0.317	0.000	0.000	0.000	0.000
87	A	1110	SER	0	-0.005	-0.035	7.762	-0.287	-0.287	0.000	0.000	0.000	0.000
88	A	1111	ALA	0	-0.038	-0.007	9.972	0.426	0.426	0.000	0.000	0.000	0.000
89	A	1112	MET	0	0.002	-0.008	9.407	-0.623	-0.623	0.000	0.000	0.000	0.000
90	A	1113	PHE	0	-0.007	-0.003	12.983	0.220	0.220	0.000	0.000	0.000	0.000
91	A	1114	ASP	-1	-0.827	-0.910	15.281	-0.881	-0.881	0.000	0.000	0.000	0.000
92	A	1115	SER	0	0.005	0.000	17.272	0.008	0.008	0.000	0.000	0.000	0.000
93	A	1116	GLY	0	0.056	0.033	14.467	0.063	0.063	0.000	0.000	0.000	0.000
94	A	1117	ALA	0	-0.035	-0.018	12.396	-0.270	-0.270	0.000	0.000	0.000	0.000
95	A	1118	TYR	0	-0.053	-0.035	3.924	1.693	1.811	-0.001	-0.009	-0.108	0.000
96	A	1119	ILE	0	0.006	-0.005	9.245	-0.379	-0.379	0.000	0.000	0.000	0.000
97	A	1120	ASP	-1	-0.795	-0.861	4.467	-5.710	-5.730	-0.001	-0.015	0.036	0.000
98	A	1121	LEU	0	0.006	0.008	6.450	-0.570	-0.570	0.000	0.000	0.000	0.000
99	A	1122	ILE	0	-0.002	-0.002	4.448	0.494	0.536	-0.001	-0.002	-0.039	0.000
100	A	1123	GLY	0	0.023	0.019	7.582	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	1124	LYS	1	0.903	0.952	8.385	-0.771	-0.771	0.000	0.000	0.000	0.000
102	A	1125	TYR	0	-0.008	-0.006	11.408	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	1126	VAL	0	-0.036	-0.030	12.391	0.136	0.136	0.000	0.000	0.000	0.000
104	A	1127	HIS	0	-0.004	0.003	15.375	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	1128	HIS	1	0.805	0.874	15.152	-0.499	-0.499	0.000	0.000	0.000	0.000
106	A	1129	ASP	-1	-0.735	-0.875	19.981	0.283	0.283	0.000	0.000	0.000	0.000
107	A	1130	ASN	0	-0.043	-0.013	22.030	0.053	0.053	0.000	0.000	0.000	0.000
108	A	1131	GLU	-1	-0.799	-0.856	24.508	0.363	0.363	0.000	0.000	0.000	0.000
109	A	1132	TYR	0	-0.029	-0.023	26.019	0.034	0.034	0.000	0.000	0.000	0.000
110	A	1133	THR	0	0.033	0.017	28.349	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	1134	ALA	0	0.087	0.036	30.672	0.025	0.025	0.000	0.000	0.000	0.000
112	A	1135	THR	0	-0.039	0.002	31.585	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1136	PHE	0	0.035	0.003	33.831	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	1137	ALA	0	-0.020	0.016	37.045	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	1138	GLY	0	0.017	-0.008	37.896	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	1139	LEU	0	-0.009	-0.002	37.599	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1140	GLY	0	0.003	0.001	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1141	THR	0	0.023	0.019	32.501	0.011	0.011	0.000	0.000	0.000	0.000
119	A	1142	ARG	1	0.856	0.912	31.006	-0.189	-0.189	0.000	0.000	0.000	0.000
120	A	1143	ASP	-1	-0.898	-0.933	29.414	0.294	0.294	0.000	0.000	0.000	0.000
121	A	1144	TYR	0	-0.104	-0.091	23.796	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	1145	SER	0	0.005	-0.009	23.749	0.017	0.017	0.000	0.000	0.000	0.000
123	A	1146	THR	0	-0.052	-0.024	20.855	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	1147	HIS	0	0.061	0.037	18.823	0.054	0.054	0.000	0.000	0.000	0.000
125	A	1148	SER	0	-0.052	-0.037	14.803	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	1149	TRP	0	0.021	0.029	14.488	0.023	0.023	0.000	0.000	0.000	0.000
127	A	1150	TYR	0	-0.057	-0.063	9.366	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	1151	ALA	0	0.008	0.011	9.842	0.034	0.034	0.000	0.000	0.000	0.000
129	A	1152	GLY	0	-0.006	-0.007	6.020	0.111	0.111	0.000	0.000	0.000	0.000
130	A	1153	ALA	0	0.006	0.003	6.984	0.216	0.216	0.000	0.000	0.000	0.000
131	A	1154	GLU	-1	-0.734	-0.855	2.416	-35.827	-30.776	3.447	-4.374	-4.124	-0.053
132	A	1155	ALA	0	-0.010	0.002	6.180	1.051	1.051	0.000	0.000	0.000	0.000
133	A	1156	GLY	0	0.045	0.018	7.691	-0.528	-0.528	0.000	0.000	0.000	0.000
134	A	1157	TYR	0	-0.089	-0.049	8.574	0.440	0.440	0.000	0.000	0.000	0.000
135	A	1158	ARG	1	0.749	0.870	8.236	1.319	1.319	0.000	0.000	0.000	0.000
136	A	1159	TYR	0	0.014	0.005	12.002	0.129	0.129	0.000	0.000	0.000	0.000
137	A	1160	HIS	0	0.041	0.011	14.949	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	1161	VAL	0	-0.057	-0.014	17.356	0.018	0.018	0.000	0.000	0.000	0.000
139	A	1162	THR	0	-0.036	-0.026	19.693	0.025	0.025	0.000	0.000	0.000	0.000
140	A	1163	GLU	-1	-0.873	-0.951	19.618	-0.300	-0.300	0.000	0.000	0.000	0.000
141	A	1164	ASP	-1	-0.862	-0.928	19.375	0.055	0.055	0.000	0.000	0.000	0.000
142	A	1165	ALA	0	-0.035	-0.019	16.681	0.063	0.063	0.000	0.000	0.000	0.000
143	A	1166	TRP	0	0.037	0.027	8.869	-0.133	-0.133	0.000	0.000	0.000	0.000
144	A	1167	ILE	0	-0.003	-0.009	12.359	0.121	0.121	0.000	0.000	0.000	0.000
145	A	1168	GLU	-1	-0.785	-0.879	7.064	-2.436	-2.436	0.000	0.000	0.000	0.000
146	A	1169	PRO	0	-0.006	0.003	8.233	-0.217	-0.217	0.000	0.000	0.000	0.000
147	A	1170	GLN	0	0.007	0.010	3.148	-4.959	-4.014	0.044	-0.476	-0.513	-0.004
148	A	1171	ALA	0	0.003	-0.012	7.130	1.043	1.043	0.000	0.000	0.000	0.000
149	A	1172	GLU	-1	-0.798	-0.876	2.106	-24.396	-22.212	4.953	-3.289	-3.848	-0.040
150	A	1173	LEU	0	-0.032	-0.008	6.519	1.260	1.260	0.000	0.000	0.000	0.000
151	A	1174	VAL	0	-0.001	-0.010	5.106	-0.276	-0.276	0.000	0.000	0.000	0.000
152	A	1175	TYR	0	-0.033	-0.032	8.035	0.377	0.377	0.000	0.000	0.000	0.000
153	A	1176	GLY	0	0.033	0.006	11.622	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	1177	SER	0	-0.017	-0.003	13.324	0.005	0.005	0.000	0.000	0.000	0.000
155	A	1178	VAL	0	-0.026	-0.015	15.239	0.046	0.046	0.000	0.000	0.000	0.000
156	A	1179	SER	0	0.028	0.030	17.690	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	1180	GLY	0	0.032	0.010	21.307	0.046	0.046	0.000	0.000	0.000	0.000
158	A	1181	LYS	1	0.863	0.930	22.189	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	1182	GLN	0	0.026	0.020	25.075	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1183	PHE	0	-0.030	-0.020	27.721	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	1192	LEU	0	0.033	0.035	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	1193	SER	0	-0.074	-0.058	34.636	0.004	0.004	0.000	0.000	0.000	0.000
163	A	1194	MET	0	0.007	0.007	28.996	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1195	LYS	1	0.931	0.983	30.723	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	1196	ASP	-1	-0.794	-0.897	26.724	0.088	0.088	0.000	0.000	0.000	0.000
166	A	1197	LYS	1	0.771	0.876	24.534	0.034	0.034	0.000	0.000	0.000	0.000
167	A	1198	ASP	-1	-0.877	-0.945	21.905	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	1199	TYR	0	-0.015	-0.016	17.198	0.012	0.012	0.000	0.000	0.000	0.000
169	A	1200	ASN	0	0.034	0.029	17.005	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	1201	PRO	0	-0.035	0.003	12.887	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	1202	LEU	0	0.004	0.009	12.207	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	1203	ILE	0	0.005	-0.009	8.495	0.184	0.184	0.000	0.000	0.000	0.000
173	A	1204	GLY	0	-0.001	0.016	8.796	-0.512	-0.512	0.000	0.000	0.000	0.000
174	A	1205	ARG	1	0.753	0.825	2.376	13.021	13.688	2.584	-0.961	-2.289	0.000
175	A	1206	THR	0	-0.022	-0.002	8.313	-0.582	-0.582	0.000	0.000	0.000	0.000
176	A	1207	GLY	0	0.032	0.002	7.909	0.736	0.736	0.000	0.000	0.000	0.000
177	A	1208	VAL	0	-0.056	-0.013	8.354	-0.653	-0.653	0.000	0.000	0.000	0.000
178	A	1209	ASP	-1	-0.745	-0.845	5.112	0.694	0.758	-0.001	0.000	-0.063	0.000
179	A	1210	VAL	0	-0.040	-0.036	8.315	-0.343	-0.343	0.000	0.000	0.000	0.000
180	A	1211	GLY	0	0.049	0.016	11.456	0.319	0.319	0.000	0.000	0.000	0.000
181	A	1212	LYS	1	0.774	0.890	12.833	-0.301	-0.301	0.000	0.000	0.000	0.000
182	A	1213	SER	0	-0.047	-0.011	16.144	0.097	0.097	0.000	0.000	0.000	0.000
183	A	1214	PHE	0	0.002	0.001	17.724	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	1215	SER	0	0.063	0.011	20.390	0.025	0.025	0.000	0.000	0.000	0.000
185	A	1216	GLY	0	-0.028	0.009	22.720	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	1217	LYS	1	0.927	0.944	25.307	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	1218	ASP	-1	-0.849	-0.901	25.481	0.115	0.115	0.000	0.000	0.000	0.000
188	A	1219	TRP	0	-0.008	-0.008	21.654	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1220	LYS	1	0.987	0.997	17.513	0.040	0.040	0.000	0.000	0.000	0.000
190	A	1221	VAL	0	-0.013	-0.023	16.663	0.077	0.077	0.000	0.000	0.000	0.000
191	A	1222	THR	0	-0.023	-0.021	12.700	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	1223	ALA	0	-0.026	0.003	13.056	0.208	0.208	0.000	0.000	0.000	0.000
193	A	1224	ARG	1	0.815	0.873	5.537	-0.599	-0.599	0.000	0.000	0.000	0.000
194	A	1225	ALA	0	0.017	0.003	10.273	0.355	0.355	0.000	0.000	0.000	0.000
195	A	1226	GLY	0	0.044	0.043	7.854	-0.524	-0.524	0.000	0.000	0.000	0.000
196	A	1227	LEU	0	-0.052	-0.018	8.944	0.340	0.340	0.000	0.000	0.000	0.000
197	A	1228	GLY	0	0.058	0.018	8.899	-0.458	-0.458	0.000	0.000	0.000	0.000
198	A	1229	TYR	0	-0.058	-0.004	9.939	0.341	0.341	0.000	0.000	0.000	0.000
199	A	1230	GLN	0	0.039	0.017	6.545	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	1231	PHE	0	-0.036	-0.030	10.425	0.292	0.292	0.000	0.000	0.000	0.000
201	A	1232	ASP	-1	-0.755	-0.855	11.599	0.033	0.033	0.000	0.000	0.000	0.000
202	A	1233	LEU	0	-0.027	-0.016	13.528	0.097	0.097	0.000	0.000	0.000	0.000
203	A	1234	LEU	0	-0.025	-0.018	15.033	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	1235	ALA	0	0.061	0.026	17.756	0.040	0.040	0.000	0.000	0.000	0.000
205	A	1236	ASN	0	-0.006	0.013	20.188	0.024	0.024	0.000	0.000	0.000	0.000
206	A	1237	GLY	0	0.068	0.007	21.560	0.004	0.004	0.000	0.000	0.000	0.000
207	A	1238	GLU	-1	-0.996	-0.995	22.605	0.076	0.076	0.000	0.000	0.000	0.000
208	A	1239	THR	0	-0.053	-0.035	24.982	0.026	0.026	0.000	0.000	0.000	0.000
209	A	1240	VAL	0	-0.018	0.019	20.558	0.010	0.010	0.000	0.000	0.000	0.000
210	A	1241	LEU	0	-0.037	-0.026	23.637	0.021	0.021	0.000	0.000	0.000	0.000
211	A	1242	ARG	1	0.786	0.910	20.821	-0.439	-0.439	0.000	0.000	0.000	0.000
212	A	1243	ASP	-1	-0.723	-0.848	20.673	0.418	0.418	0.000	0.000	0.000	0.000
213	A	1244	ALA	0	0.010	0.003	20.511	0.040	0.040	0.000	0.000	0.000	0.000
214	A	1245	SER	0	-0.021	0.000	18.236	0.110	0.110	0.000	0.000	0.000	0.000
215	A	1246	GLY	0	0.017	0.005	14.883	0.083	0.083	0.000	0.000	0.000	0.000
216	A	1247	GLU	-1	-0.813	-0.870	13.999	0.408	0.408	0.000	0.000	0.000	0.000
217	A	1248	LYS	1	0.906	0.995	15.254	-0.242	-0.242	0.000	0.000	0.000	0.000
218	A	1249	ARG	1	0.875	0.921	11.881	-1.276	-1.276	0.000	0.000	0.000	0.000
219	A	1250	ILE	0	0.017	0.009	17.219	0.023	0.023	0.000	0.000	0.000	0.000
220	A	1251	LYS	1	0.962	0.979	20.117	-0.262	-0.262	0.000	0.000	0.000	0.000
221	A	1252	GLY	0	0.046	0.023	22.659	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1253	GLU	-1	-0.811	-0.925	19.908	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	1254	LYS	1	0.898	0.966	16.786	0.088	0.088	0.000	0.000	0.000	0.000
224	A	1255	ASP	-1	-0.741	-0.865	15.805	0.492	0.492	0.000	0.000	0.000	0.000
225	A	1256	SER	0	-0.010	-0.009	14.639	-0.165	-0.165	0.000	0.000	0.000	0.000
226	A	1257	ARG	1	0.751	0.873	10.944	-0.569	-0.569	0.000	0.000	0.000	0.000
227	A	1258	MET	0	-0.011	-0.003	13.095	-0.208	-0.208	0.000	0.000	0.000	0.000
228	A	1259	LEU	0	-0.022	-0.026	6.707	0.048	0.048	0.000	0.000	0.000	0.000
229	A	1260	MET	0	-0.014	-0.009	10.206	-0.412	-0.412	0.000	0.000	0.000	0.000
230	A	1261	SER	0	0.028	0.011	6.245	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	1262	VAL	0	-0.003	-0.003	8.799	-0.706	-0.706	0.000	0.000	0.000	0.000
232	A	1263	GLY	0	0.038	0.024	9.533	0.393	0.393	0.000	0.000	0.000	0.000
233	A	1264	LEU	0	-0.030	-0.012	10.523	-0.488	-0.488	0.000	0.000	0.000	0.000
234	A	1265	ASN	0	-0.015	0.001	8.438	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	1266	ALA	0	-0.003	-0.003	12.481	-0.187	-0.187	0.000	0.000	0.000	0.000
236	A	1267	GLU	-1	-0.831	-0.901	15.575	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	1268	ILE	0	-0.023	-0.027	18.018	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	1269	ARG	1	0.845	0.903	21.563	-0.198	-0.198	0.000	0.000	0.000	0.000
239	A	1270	ASP	-1	-0.840	-0.904	22.711	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	1271	ASN	0	-0.087	-0.048	21.763	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	1272	VAL	0	-0.015	-0.001	19.413	0.007	0.007	0.000	0.000	0.000	0.000
242	A	1273	ARG	1	0.811	0.889	13.940	0.221	0.221	0.000	0.000	0.000	0.000
243	A	1274	PHE	0	-0.018	-0.010	13.765	0.043	0.043	0.000	0.000	0.000	0.000
244	A	1275	GLY	0	0.042	0.023	10.572	-0.158	-0.158	0.000	0.000	0.000	0.000
245	A	1276	LEU	0	-0.038	0.002	10.119	0.335	0.335	0.000	0.000	0.000	0.000
246	A	1277	GLU	-1	-0.815	-0.924	5.444	5.306	5.306	0.000	0.000	0.000	0.000
247	A	1278	PHE	0	-0.023	-0.012	8.619	-0.238	-0.238	0.000	0.000	0.000	0.000
248	A	1279	GLU	-1	-0.852	-0.913	5.700	9.493	9.493	0.000	0.000	0.000	0.000
249	A	1280	LYS	1	0.848	0.945	9.301	-1.860	-1.860	0.000	0.000	0.000	0.000
250	A	1281	SER	0	-0.004	0.003	11.070	0.174	0.174	0.000	0.000	0.000	0.000
251	A	1282	ALA	0	-0.030	-0.003	12.991	-0.103	-0.103	0.000	0.000	0.000	0.000
252	A	1283	PHE	0	-0.004	-0.029	16.283	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	1284	GLY	0	0.036	0.040	16.444	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	1285	LYS	1	0.745	0.855	17.397	-0.183	-0.183	0.000	0.000	0.000	0.000
255	A	1286	TYR	0	-0.063	-0.065	12.630	0.035	0.035	0.000	0.000	0.000	0.000
256	A	1287	ASN	0	0.004	-0.008	14.747	0.026	0.026	0.000	0.000	0.000	0.000
257	A	1288	VAL	0	0.050	0.038	10.229	-0.078	-0.078	0.000	0.000	0.000	0.000
258	A	1289	ASP	-1	-0.888	-0.947	13.557	1.046	1.046	0.000	0.000	0.000	0.000
259	A	1290	ASN	0	0.003	-0.024	14.016	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	1291	ALA	0	0.036	0.011	9.650	0.007	0.007	0.000	0.000	0.000	0.000
261	A	1292	VAL	0	-0.018	0.004	10.857	0.146	0.146	0.000	0.000	0.000	0.000
262	A	1293	ASN	0	0.029	0.001	6.670	0.402	0.402	0.000	0.000	0.000	0.000
263	A	1294	ALA	0	0.014	0.019	9.243	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	1295	ASN	0	-0.014	-0.001	7.339	-0.141	-0.141	0.000	0.000	0.000	0.000
265	A	1296	PHE	0	-0.007	-0.027	10.867	-0.146	-0.146	0.000	0.000	0.000	0.000
266	A	1297	ARG	1	0.835	0.880	13.096	0.216	0.216	0.000	0.000	0.000	0.000
267	A	1298	TYR	0	-0.001	0.021	15.500	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	1299	SER	0	0.069	0.019	17.574	-0.073	-0.073	0.000	0.000	0.000	0.000
269	A	1300	PHE	0	0.005	0.008	19.568	0.020	0.020	0.000	0.000	0.000	0.000
270	A	1301	GLY	0	0.033	0.022	22.506	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1024:ASN)