FMO DATABASE

FMODB ID: N1RQQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3452736.339094
FMO2-HF: Nuclear repulsion	3349503.473141
FMO2-HF: Total energy	-103232.865953
FMO2-MP2: Total energy	-103535.785283

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.
-70.827	-63.348	30.411	-17.009	-20.883	-0.094

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 : -0.048 / q_NPA : -0.049

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	0.016	0.004	2.870	0.362	2.781	0.140	-1.005	-1.555	0.005
4	A	1027	LYS	1	0.825	0.900	2.306	-22.749	-20.699	6.210	-3.106	-5.154	0.033
5	A	1028	ARG	1	0.805	0.893	4.248	0.071	0.666	0.004	-0.159	-0.440	0.000
6	A	1029	MET	0	-0.039	-0.016	5.808	-0.460	-0.460	0.000	0.000	0.000	0.000
7	A	1030	GLY	0	-0.005	0.017	7.569	0.155	0.155	0.000	0.000	0.000	0.000
8	A	1031	ASP	-1	-0.806	-0.905	8.080	-1.843	-1.843	0.000	0.000	0.000	0.000
9	A	1032	LEU	0	0.002	-0.007	9.790	0.238	0.238	0.000	0.000	0.000	0.000
10	A	1033	ARG	1	0.824	0.923	9.286	2.065	2.065	0.000	0.000	0.000	0.000
11	A	1034	ASP	-1	-0.850	-0.921	13.877	-0.525	-0.525	0.000	0.000	0.000	0.000
12	A	1035	ILE	0	-0.057	-0.012	14.880	0.121	0.121	0.000	0.000	0.000	0.000
13	A	1036	ASN	0	0.004	-0.009	18.115	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	1037	GLY	0	-0.019	-0.017	21.586	0.066	0.066	0.000	0.000	0.000	0.000
15	A	1038	GLU	-1	-0.817	-0.909	20.140	-0.480	-0.480	0.000	0.000	0.000	0.000
16	A	1039	ALA	0	-0.077	-0.028	19.622	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	1040	GLY	0	0.062	0.029	17.357	0.006	0.006	0.000	0.000	0.000	0.000
18	A	1041	ALA	0	-0.054	-0.013	16.860	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	1042	TRP	0	-0.021	-0.013	9.284	0.051	0.051	0.000	0.000	0.000	0.000
20	A	1043	ALA	0	0.001	-0.003	14.363	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	1044	ARG	1	0.806	0.898	6.416	-3.995	-3.995	0.000	0.000	0.000	0.000
22	A	1045	ILE	0	-0.007	0.007	11.915	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	1046	MET	0	-0.004	0.005	7.326	0.788	0.788	0.000	0.000	0.000	0.000
24	A	1047	SER	0	-0.016	-0.010	10.803	-0.316	-0.316	0.000	0.000	0.000	0.000
25	A	1048	GLY	0	0.046	0.014	12.970	0.310	0.310	0.000	0.000	0.000	0.000
26	A	1049	THR	0	-0.058	-0.034	14.062	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	1050	GLY	0	0.007	0.012	15.566	0.175	0.175	0.000	0.000	0.000	0.000
28	A	1051	SER	0	-0.034	-0.018	16.937	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	1052	ALA	0	0.029	0.002	18.979	0.023	0.023	0.000	0.000	0.000	0.000
30	A	1053	SER	0	-0.017	0.000	21.288	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	1054	GLY	0	-0.055	-0.025	24.752	0.003	0.003	0.000	0.000	0.000	0.000
32	A	1055	GLY	0	0.104	0.044	27.324	0.002	0.002	0.000	0.000	0.000	0.000
33	A	1056	PHE	0	-0.079	-0.034	18.709	0.011	0.011	0.000	0.000	0.000	0.000
34	A	1057	SER	0	0.029	0.011	20.900	0.034	0.034	0.000	0.000	0.000	0.000
35	A	1058	ASP	-1	-0.774	-0.858	16.128	1.168	1.168	0.000	0.000	0.000	0.000
36	A	1059	ASN	0	0.008	0.011	17.308	0.075	0.075	0.000	0.000	0.000	0.000
37	A	1060	TYR	0	0.031	0.019	11.283	0.039	0.039	0.000	0.000	0.000	0.000
38	A	1061	THR	0	0.006	0.000	14.698	0.153	0.153	0.000	0.000	0.000	0.000
39	A	1062	HIS	0	-0.038	-0.011	10.136	0.006	0.006	0.000	0.000	0.000	0.000
40	A	1063	VAL	0	0.012	-0.003	12.929	0.160	0.160	0.000	0.000	0.000	0.000
41	A	1064	GLN	0	0.015	0.009	8.363	0.437	0.437	0.000	0.000	0.000	0.000
42	A	1065	VAL	0	0.019	0.013	13.167	0.006	0.006	0.000	0.000	0.000	0.000
43	A	1066	GLY	0	0.045	0.021	13.144	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	1067	VAL	0	-0.036	-0.008	14.175	0.024	0.024	0.000	0.000	0.000	0.000
45	A	1068	ASP	-1	-0.783	-0.837	13.433	-0.453	-0.453	0.000	0.000	0.000	0.000
46	A	1069	LYS	1	0.837	0.898	16.054	0.347	0.347	0.000	0.000	0.000	0.000
47	A	1070	LYS	1	0.788	0.911	16.772	0.476	0.476	0.000	0.000	0.000	0.000
48	A	1071	HIS	1	0.862	0.910	17.521	0.676	0.676	0.000	0.000	0.000	0.000
49	A	1072	GLU	-1	-0.808	-0.878	18.855	-0.567	-0.567	0.000	0.000	0.000	0.000
50	A	1073	LEU	0	-0.074	-0.053	21.347	0.025	0.025	0.000	0.000	0.000	0.000
51	A	1074	ASP	-1	-0.910	-0.956	21.897	-0.591	-0.591	0.000	0.000	0.000	0.000
52	A	1075	GLY	0	0.022	0.026	19.593	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	1076	LEU	0	-0.127	-0.060	16.416	-0.167	-0.167	0.000	0.000	0.000	0.000
54	A	1077	ASP	-1	-0.760	-0.883	15.950	-0.655	-0.655	0.000	0.000	0.000	0.000
55	A	1078	LEU	0	-0.054	-0.027	13.339	-0.205	-0.205	0.000	0.000	0.000	0.000
56	A	1079	PHE	0	0.024	0.009	12.004	0.202	0.202	0.000	0.000	0.000	0.000
57	A	1080	THR	0	-0.008	-0.010	12.482	-0.168	-0.168	0.000	0.000	0.000	0.000
58	A	1081	GLY	0	-0.004	-0.006	13.146	0.126	0.126	0.000	0.000	0.000	0.000
59	A	1082	PHE	0	-0.005	0.011	13.377	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	1083	THR	0	-0.042	-0.033	9.715	0.145	0.145	0.000	0.000	0.000	0.000
61	A	1084	VAL	0	0.008	0.002	13.103	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	1085	THR	0	-0.054	-0.026	11.039	0.138	0.138	0.000	0.000	0.000	0.000
63	A	1086	HIS	0	0.022	-0.006	14.297	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	1087	THR	0	-0.051	-0.046	14.040	0.287	0.287	0.000	0.000	0.000	0.000
65	A	1088	ASP	-1	-0.814	-0.865	16.219	0.615	0.615	0.000	0.000	0.000	0.000
66	A	1089	SER	0	-0.040	-0.041	17.092	0.187	0.187	0.000	0.000	0.000	0.000
67	A	1090	SER	0	-0.046	-0.025	18.847	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	1091	ALA	0	0.022	0.006	20.509	0.078	0.078	0.000	0.000	0.000	0.000
69	A	1092	SER	0	-0.043	-0.029	22.507	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	1093	ALA	0	-0.005	-0.005	24.790	0.035	0.035	0.000	0.000	0.000	0.000
71	A	1094	ASP	-1	-0.862	-0.936	27.186	0.324	0.324	0.000	0.000	0.000	0.000
72	A	1095	VAL	0	-0.057	-0.035	29.323	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	1096	PHE	0	-0.053	-0.013	23.633	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	1097	SER	0	0.043	0.043	27.342	0.026	0.026	0.000	0.000	0.000	0.000
75	A	1098	GLY	0	0.041	0.008	25.894	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	1099	LYS	1	0.851	0.893	23.263	-0.381	-0.381	0.000	0.000	0.000	0.000
77	A	1100	THR	0	-0.042	-0.024	20.119	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	1101	LYS	1	0.882	0.963	20.142	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	1102	SER	0	0.005	-0.004	16.962	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	1103	VAL	0	0.002	0.011	17.513	0.070	0.070	0.000	0.000	0.000	0.000
81	A	1104	GLY	0	0.026	0.006	15.045	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	1105	ALA	0	-0.014	0.001	14.374	0.044	0.044	0.000	0.000	0.000	0.000
83	A	1106	GLY	0	0.014	0.002	11.714	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	1107	LEU	0	-0.021	0.002	12.059	0.053	0.053	0.000	0.000	0.000	0.000
85	A	1108	TYR	0	-0.023	-0.045	8.266	0.011	0.011	0.000	0.000	0.000	0.000
86	A	1109	ALA	0	-0.009	-0.010	9.510	0.242	0.242	0.000	0.000	0.000	0.000
87	A	1110	SER	0	-0.005	-0.028	7.622	-0.167	-0.167	0.000	0.000	0.000	0.000
88	A	1111	ALA	0	-0.017	-0.001	9.649	0.398	0.398	0.000	0.000	0.000	0.000
89	A	1112	MET	0	0.019	0.010	8.757	-0.589	-0.589	0.000	0.000	0.000	0.000
90	A	1113	PHE	0	-0.021	-0.010	12.592	0.220	0.220	0.000	0.000	0.000	0.000
91	A	1114	ASP	-1	-0.827	-0.917	14.856	-0.948	-0.948	0.000	0.000	0.000	0.000
92	A	1115	SER	0	0.000	0.000	17.185	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	1116	GLY	0	0.059	0.041	14.452	0.057	0.057	0.000	0.000	0.000	0.000
94	A	1117	ALA	0	-0.028	-0.017	12.002	-0.297	-0.297	0.000	0.000	0.000	0.000
95	A	1118	TYR	0	-0.044	-0.027	3.020	2.104	2.519	0.006	-0.133	-0.288	0.000
96	A	1119	ILE	0	0.015	0.003	8.469	-0.324	-0.324	0.000	0.000	0.000	0.000
97	A	1120	ASP	-1	-0.796	-0.850	4.321	-3.966	-3.949	-0.001	-0.026	0.011	0.000
98	A	1121	LEU	0	0.003	0.011	6.313	-0.390	-0.390	0.000	0.000	0.000	0.000
99	A	1122	ILE	0	-0.009	-0.011	4.878	0.505	0.505	0.000	0.000	0.000	0.000
100	A	1123	GLY	0	0.023	0.017	7.874	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	1124	LYS	1	0.893	0.948	8.956	-0.841	-0.841	0.000	0.000	0.000	0.000
102	A	1125	TYR	0	-0.004	-0.011	12.029	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	1126	VAL	0	-0.033	-0.030	12.823	0.117	0.117	0.000	0.000	0.000	0.000
104	A	1127	HIS	0	-0.005	0.001	15.876	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	1128	HIS	1	0.841	0.890	15.944	-0.532	-0.532	0.000	0.000	0.000	0.000
106	A	1129	ASP	-1	-0.764	-0.867	20.720	0.313	0.313	0.000	0.000	0.000	0.000
107	A	1130	ASN	0	-0.038	-0.014	22.290	0.063	0.063	0.000	0.000	0.000	0.000
108	A	1131	GLU	-1	-0.786	-0.866	24.914	0.368	0.368	0.000	0.000	0.000	0.000
109	A	1132	TYR	0	-0.061	-0.042	26.222	0.033	0.033	0.000	0.000	0.000	0.000
110	A	1133	THR	0	-0.004	-0.011	28.530	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	1134	ALA	0	0.068	0.022	31.239	0.020	0.020	0.000	0.000	0.000	0.000
112	A	1135	THR	0	-0.057	-0.014	31.926	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1136	PHE	0	0.027	0.001	34.137	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	1137	ALA	0	-0.025	0.015	37.196	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	1138	GLY	0	0.021	-0.007	38.012	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1139	LEU	0	-0.001	0.006	38.185	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1140	GLY	0	0.025	0.015	37.276	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1141	THR	0	0.015	0.012	33.048	0.011	0.011	0.000	0.000	0.000	0.000
119	A	1142	ARG	1	0.820	0.894	31.496	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	1143	ASP	-1	-0.866	-0.926	28.758	0.343	0.343	0.000	0.000	0.000	0.000
121	A	1144	TYR	0	-0.108	-0.077	24.453	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	1145	SER	0	-0.011	-0.021	24.059	0.016	0.016	0.000	0.000	0.000	0.000
123	A	1146	THR	0	-0.023	-0.017	21.075	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	1147	HIS	0	0.026	0.025	19.149	0.050	0.050	0.000	0.000	0.000	0.000
125	A	1148	SER	0	-0.057	-0.048	14.857	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	1149	TRP	0	0.014	0.018	15.096	0.029	0.029	0.000	0.000	0.000	0.000
127	A	1150	TYR	0	-0.056	-0.067	9.935	0.007	0.007	0.000	0.000	0.000	0.000
128	A	1151	ALA	0	-0.005	0.003	9.996	0.048	0.048	0.000	0.000	0.000	0.000
129	A	1152	GLY	0	-0.008	-0.009	6.211	0.133	0.133	0.000	0.000	0.000	0.000
130	A	1153	ALA	0	0.003	0.006	6.843	0.112	0.112	0.000	0.000	0.000	0.000
131	A	1154	GLU	-1	-0.748	-0.850	1.882	-38.149	-39.287	13.174	-6.572	-5.464	-0.081
132	A	1155	ALA	0	0.002	-0.001	5.672	0.993	0.993	0.000	0.000	0.000	0.000
133	A	1156	GLY	0	0.037	0.013	7.357	-0.539	-0.539	0.000	0.000	0.000	0.000
134	A	1157	TYR	0	-0.089	-0.047	8.318	0.406	0.406	0.000	0.000	0.000	0.000
135	A	1158	ARG	1	0.740	0.849	8.084	1.597	1.597	0.000	0.000	0.000	0.000
136	A	1159	TYR	0	0.023	0.013	11.848	0.150	0.150	0.000	0.000	0.000	0.000
137	A	1160	HIS	0	0.024	0.000	14.774	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	1161	VAL	0	-0.041	-0.014	16.905	0.023	0.023	0.000	0.000	0.000	0.000
139	A	1162	THR	0	-0.042	-0.029	19.091	0.047	0.047	0.000	0.000	0.000	0.000
140	A	1163	GLU	-1	-0.834	-0.929	18.960	-0.362	-0.362	0.000	0.000	0.000	0.000
141	A	1164	ASP	-1	-0.825	-0.888	18.578	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	1165	ALA	0	-0.014	-0.007	16.480	0.073	0.073	0.000	0.000	0.000	0.000
143	A	1166	TRP	0	0.013	0.019	8.564	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	1167	ILE	0	0.004	0.000	11.855	0.119	0.119	0.000	0.000	0.000	0.000
145	A	1168	GLU	-1	-0.750	-0.848	6.630	-2.829	-2.829	0.000	0.000	0.000	0.000
146	A	1169	PRO	0	-0.014	-0.005	7.555	-0.412	-0.412	0.000	0.000	0.000	0.000
147	A	1170	GLN	0	0.006	0.002	3.022	-5.160	-4.083	0.148	-0.548	-0.677	-0.005
148	A	1171	ALA	0	-0.007	-0.003	7.000	1.148	1.148	0.000	0.000	0.000	0.000
149	A	1172	GLU	-1	-0.781	-0.868	1.947	-21.564	-21.000	7.341	-3.835	-4.071	-0.048
150	A	1173	LEU	0	-0.027	-0.008	6.330	1.229	1.229	0.000	0.000	0.000	0.000
151	A	1174	VAL	0	0.006	-0.003	5.085	-0.295	-0.295	0.000	0.000	0.000	0.000
152	A	1175	TYR	0	-0.038	-0.042	8.090	0.272	0.272	0.000	0.000	0.000	0.000
153	A	1176	GLY	0	0.052	0.014	11.695	0.002	0.002	0.000	0.000	0.000	0.000
154	A	1177	SER	0	-0.056	-0.013	13.895	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	1178	VAL	0	0.012	-0.002	15.643	0.044	0.044	0.000	0.000	0.000	0.000
156	A	1179	SER	0	0.007	0.013	18.360	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	1180	GLY	0	0.054	0.027	22.004	0.042	0.042	0.000	0.000	0.000	0.000
158	A	1181	LYS	1	0.842	0.902	22.660	-0.184	-0.184	0.000	0.000	0.000	0.000
159	A	1182	GLN	0	0.040	0.033	25.479	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1183	PHE	0	-0.041	-0.034	28.254	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	1192	LEU	0	0.058	0.048	34.167	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	1193	SER	0	-0.046	-0.047	35.081	0.004	0.004	0.000	0.000	0.000	0.000
163	A	1194	MET	0	0.026	0.028	29.397	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1195	LYS	1	0.932	0.976	30.826	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	1196	ASP	-1	-0.820	-0.909	27.509	0.132	0.132	0.000	0.000	0.000	0.000
166	A	1197	LYS	1	0.782	0.874	24.771	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	1198	ASP	-1	-0.811	-0.899	21.311	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	1199	TYR	0	-0.052	-0.025	17.347	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1200	ASN	0	0.014	0.022	17.591	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	1201	PRO	0	-0.048	-0.005	13.561	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	1202	LEU	0	0.010	0.015	12.195	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	1203	ILE	0	-0.003	-0.021	8.603	0.174	0.174	0.000	0.000	0.000	0.000
173	A	1204	GLY	0	0.034	0.023	8.449	-0.402	-0.402	0.000	0.000	0.000	0.000
174	A	1205	ARG	1	0.723	0.812	2.170	11.424	12.825	3.390	-1.617	-3.175	0.002
175	A	1206	THR	0	-0.049	-0.025	7.823	-0.627	-0.627	0.000	0.000	0.000	0.000
176	A	1207	GLY	0	0.031	0.001	8.365	0.741	0.741	0.000	0.000	0.000	0.000
177	A	1208	VAL	0	-0.041	-0.015	8.529	-0.666	-0.666	0.000	0.000	0.000	0.000
178	A	1209	ASP	-1	-0.755	-0.837	4.517	-0.187	-0.108	-0.001	-0.008	-0.070	0.000
179	A	1210	VAL	0	-0.038	-0.035	7.862	-0.339	-0.339	0.000	0.000	0.000	0.000
180	A	1211	GLY	0	0.049	0.012	10.856	0.306	0.306	0.000	0.000	0.000	0.000
181	A	1212	LYS	1	0.766	0.886	12.572	-0.202	-0.202	0.000	0.000	0.000	0.000
182	A	1213	SER	0	-0.057	-0.036	15.720	0.101	0.101	0.000	0.000	0.000	0.000
183	A	1214	PHE	0	0.031	0.013	17.247	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1215	SER	0	0.024	0.006	19.846	0.005	0.005	0.000	0.000	0.000	0.000
185	A	1216	GLY	0	0.009	0.009	22.235	0.007	0.007	0.000	0.000	0.000	0.000
186	A	1217	LYS	1	0.917	0.946	24.652	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	1218	ASP	-1	-0.825	-0.888	25.547	0.066	0.066	0.000	0.000	0.000	0.000
188	A	1219	TRP	0	-0.016	-0.004	21.115	0.024	0.024	0.000	0.000	0.000	0.000
189	A	1220	LYS	1	0.921	0.974	17.177	0.152	0.152	0.000	0.000	0.000	0.000
190	A	1221	VAL	0	-0.013	-0.015	16.328	0.065	0.065	0.000	0.000	0.000	0.000
191	A	1222	THR	0	-0.013	-0.014	12.298	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	1223	ALA	0	-0.013	0.010	12.426	0.177	0.177	0.000	0.000	0.000	0.000
193	A	1224	ARG	1	0.793	0.857	5.038	0.236	0.236	0.000	0.000	0.000	0.000
194	A	1225	ALA	0	0.009	-0.002	9.968	0.388	0.388	0.000	0.000	0.000	0.000
195	A	1226	GLY	0	0.035	0.032	7.923	-0.545	-0.545	0.000	0.000	0.000	0.000
196	A	1227	LEU	0	-0.035	-0.007	9.004	0.385	0.385	0.000	0.000	0.000	0.000
197	A	1228	GLY	0	0.032	0.008	9.457	-0.477	-0.477	0.000	0.000	0.000	0.000
198	A	1229	TYR	0	-0.039	-0.005	10.462	0.330	0.330	0.000	0.000	0.000	0.000
199	A	1230	GLN	0	0.056	0.030	6.718	-0.103	-0.103	0.000	0.000	0.000	0.000
200	A	1231	PHE	0	-0.028	-0.022	10.295	0.225	0.225	0.000	0.000	0.000	0.000
201	A	1232	ASP	-1	-0.749	-0.840	11.916	0.201	0.201	0.000	0.000	0.000	0.000
202	A	1233	LEU	0	-0.006	-0.008	13.785	0.072	0.072	0.000	0.000	0.000	0.000
203	A	1234	LEU	0	-0.005	-0.003	15.040	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	1235	ALA	0	0.052	0.020	17.691	0.038	0.038	0.000	0.000	0.000	0.000
205	A	1236	ASN	0	-0.039	-0.008	20.158	0.013	0.013	0.000	0.000	0.000	0.000
206	A	1237	GLY	0	0.096	0.017	22.238	0.003	0.003	0.000	0.000	0.000	0.000
207	A	1238	GLU	-1	-1.006	-0.999	23.160	0.123	0.123	0.000	0.000	0.000	0.000
208	A	1239	THR	0	-0.056	-0.044	25.021	0.026	0.026	0.000	0.000	0.000	0.000
209	A	1240	VAL	0	-0.008	0.025	21.228	0.006	0.006	0.000	0.000	0.000	0.000
210	A	1241	LEU	0	-0.042	-0.021	24.435	0.014	0.014	0.000	0.000	0.000	0.000
211	A	1242	ARG	1	0.791	0.891	21.282	-0.445	-0.445	0.000	0.000	0.000	0.000
212	A	1243	ASP	-1	-0.739	-0.855	21.208	0.454	0.454	0.000	0.000	0.000	0.000
213	A	1244	ALA	0	0.031	0.016	20.535	0.049	0.049	0.000	0.000	0.000	0.000
214	A	1245	SER	0	-0.016	0.004	19.012	0.110	0.110	0.000	0.000	0.000	0.000
215	A	1246	GLY	0	0.008	0.004	15.477	0.080	0.080	0.000	0.000	0.000	0.000
216	A	1247	GLU	-1	-0.750	-0.816	14.353	0.575	0.575	0.000	0.000	0.000	0.000
217	A	1248	LYS	1	0.857	0.950	15.891	-0.326	-0.326	0.000	0.000	0.000	0.000
218	A	1249	ARG	1	0.859	0.922	12.515	-1.264	-1.264	0.000	0.000	0.000	0.000
219	A	1250	ILE	0	0.005	0.023	17.714	0.006	0.006	0.000	0.000	0.000	0.000
220	A	1251	LYS	1	0.977	0.985	20.502	-0.283	-0.283	0.000	0.000	0.000	0.000
221	A	1252	GLY	0	0.061	0.029	22.768	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1253	GLU	-1	-0.811	-0.910	20.355	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1254	LYS	1	0.902	0.953	16.953	0.013	0.013	0.000	0.000	0.000	0.000
224	A	1255	ASP	-1	-0.761	-0.858	16.165	0.500	0.500	0.000	0.000	0.000	0.000
225	A	1256	SER	0	-0.004	-0.006	14.280	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	1257	ARG	1	0.699	0.827	11.150	-0.701	-0.701	0.000	0.000	0.000	0.000
227	A	1258	MET	0	-0.001	0.010	12.900	-0.204	-0.204	0.000	0.000	0.000	0.000
228	A	1259	LEU	0	-0.025	-0.027	6.935	0.065	0.065	0.000	0.000	0.000	0.000
229	A	1260	MET	0	-0.017	-0.016	10.032	-0.437	-0.437	0.000	0.000	0.000	0.000
230	A	1261	SER	0	0.041	0.025	6.446	0.103	0.103	0.000	0.000	0.000	0.000
231	A	1262	VAL	0	-0.007	-0.008	8.469	-0.791	-0.791	0.000	0.000	0.000	0.000
232	A	1263	GLY	0	0.064	0.032	9.508	0.390	0.390	0.000	0.000	0.000	0.000
233	A	1264	LEU	0	-0.056	-0.020	10.512	-0.493	-0.493	0.000	0.000	0.000	0.000
234	A	1265	ASN	0	-0.002	0.003	7.776	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	1266	ALA	0	-0.012	-0.011	11.724	-0.142	-0.142	0.000	0.000	0.000	0.000
236	A	1267	GLU	-1	-0.800	-0.881	15.394	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	1268	ILE	0	-0.037	-0.031	17.812	0.010	0.010	0.000	0.000	0.000	0.000
238	A	1269	ARG	1	0.870	0.905	21.500	-0.138	-0.138	0.000	0.000	0.000	0.000
239	A	1270	ASP	-1	-0.837	-0.904	21.586	-0.072	-0.072	0.000	0.000	0.000	0.000
240	A	1271	ASN	0	-0.053	-0.024	21.319	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	1272	VAL	0	-0.032	-0.013	19.324	0.022	0.022	0.000	0.000	0.000	0.000
242	A	1273	ARG	1	0.792	0.869	13.438	0.317	0.317	0.000	0.000	0.000	0.000
243	A	1274	PHE	0	-0.042	-0.023	13.792	0.053	0.053	0.000	0.000	0.000	0.000
244	A	1275	GLY	0	0.022	0.009	10.628	-0.161	-0.161	0.000	0.000	0.000	0.000
245	A	1276	LEU	0	-0.062	-0.011	10.694	0.256	0.256	0.000	0.000	0.000	0.000
246	A	1277	GLU	-1	-0.809	-0.908	5.550	4.436	4.436	0.000	0.000	0.000	0.000
247	A	1278	PHE	0	-0.026	-0.012	8.568	-0.181	-0.181	0.000	0.000	0.000	0.000
248	A	1279	GLU	-1	-0.853	-0.916	5.795	9.411	9.411	0.000	0.000	0.000	0.000
249	A	1280	LYS	1	0.823	0.928	9.299	-1.756	-1.756	0.000	0.000	0.000	0.000
250	A	1281	SER	0	-0.008	-0.007	10.988	0.169	0.169	0.000	0.000	0.000	0.000
251	A	1282	ALA	0	-0.026	-0.006	12.923	-0.105	-0.105	0.000	0.000	0.000	0.000
252	A	1283	PHE	0	0.001	-0.027	16.069	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	1284	GLY	0	0.035	0.047	16.568	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	1285	LYS	1	0.747	0.843	17.542	-0.199	-0.199	0.000	0.000	0.000	0.000
255	A	1286	TYR	0	-0.067	-0.070	13.196	0.020	0.020	0.000	0.000	0.000	0.000
256	A	1287	ASN	0	0.005	-0.001	14.840	0.028	0.028	0.000	0.000	0.000	0.000
257	A	1288	VAL	0	0.069	0.048	10.347	-0.085	-0.085	0.000	0.000	0.000	0.000
258	A	1289	ASP	-1	-0.845	-0.931	13.570	1.030	1.030	0.000	0.000	0.000	0.000
259	A	1290	ASN	0	-0.015	-0.015	14.130	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	1291	ALA	0	0.017	0.018	9.943	-0.073	-0.073	0.000	0.000	0.000	0.000
261	A	1292	VAL	0	0.010	0.014	10.901	0.112	0.112	0.000	0.000	0.000	0.000
262	A	1293	ASN	0	0.003	0.005	7.127	0.106	0.106	0.000	0.000	0.000	0.000
263	A	1294	ALA	0	0.009	0.005	9.441	0.059	0.059	0.000	0.000	0.000	0.000
264	A	1295	ASN	0	-0.005	-0.009	7.103	-0.063	-0.063	0.000	0.000	0.000	0.000
265	A	1296	PHE	0	-0.003	-0.017	11.163	-0.176	-0.176	0.000	0.000	0.000	0.000
266	A	1297	ARG	1	0.860	0.891	13.135	0.226	0.226	0.000	0.000	0.000	0.000
267	A	1298	TYR	0	0.002	0.018	15.698	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	1299	SER	0	0.043	0.008	17.766	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	1300	PHE	0	-0.002	0.000	19.813	0.020	0.020	0.000	0.000	0.000	0.000
270	A	1301	GLY	0	0.031	0.017	22.734	-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)