FMO DATABASE

FMODB ID: 4QVYN

Calculation Name: 1RC6-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RC6

Chain ID: A

ChEMBL ID:

UniProt ID: P75713

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3272635.288876
FMO2-HF: Nuclear repulsion	3174989.300078
FMO2-HF: Total energy	-97645.988798
FMO2-MP2: Total energy	-97931.308209

3D Structure Molmil

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:1009:GLY)

Summations of interaction energy for fragment #1(A:1009:GLY)

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.
-91.618	-90.269	0.003	-0.524	-0.829	-0.001

Interaction energy analysis for fragmet #1(A:1009:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.915

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	1011	ARG	1	0.872	0.919	3.826	28.249	28.892	-0.005	-0.207	-0.432	0.000
5	A	1013	ASP	-1	-0.820	-0.922	3.927	-53.749	-53.218	0.005	-0.268	-0.268	-0.001
6	A	1014	LEU	0	-0.076	-0.043	3.913	2.497	2.672	0.003	-0.049	-0.129	0.000
4	A	1012	GLU	-1	-0.919	-0.952	6.626	-24.856	-24.856	0.000	0.000	0.000	0.000
7	A	1015	LEU	0	-0.040	-0.013	6.867	4.071	4.071	0.000	0.000	0.000	0.000
8	A	1016	ALA	0	0.055	0.044	9.279	2.872	2.872	0.000	0.000	0.000	0.000
9	A	1017	ASN	0	-0.060	-0.038	11.106	0.865	0.865	0.000	0.000	0.000	0.000
10	A	1018	ARG	1	0.778	0.838	13.094	20.252	20.252	0.000	0.000	0.000	0.000
11	A	1019	ALA	0	-0.021	0.013	15.905	0.742	0.742	0.000	0.000	0.000	0.000
12	A	1020	ILE	0	-0.015	-0.002	19.364	0.117	0.117	0.000	0.000	0.000	0.000
13	A	1021	VAL	0	-0.001	-0.008	21.898	0.310	0.310	0.000	0.000	0.000	0.000
14	A	1022	LYS	1	0.901	0.958	25.596	11.650	11.650	0.000	0.000	0.000	0.000
15	A	1023	HIS	0	0.058	0.009	28.661	0.259	0.259	0.000	0.000	0.000	0.000
16	A	1024	GLY	0	0.000	0.019	31.639	0.162	0.162	0.000	0.000	0.000	0.000
17	A	1025	ASN	0	-0.017	-0.004	30.630	0.379	0.379	0.000	0.000	0.000	0.000
18	A	1026	PHE	0	0.006	-0.009	23.356	-0.133	-0.133	0.000	0.000	0.000	0.000
19	A	1027	ALA	0	-0.020	-0.014	25.560	0.009	0.009	0.000	0.000	0.000	0.000
20	A	1028	LEU	0	-0.051	0.006	18.603	0.098	0.098	0.000	0.000	0.000	0.000
21	A	1029	LEU	0	0.028	-0.004	21.930	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	1030	THR	0	0.002	-0.010	16.438	-0.315	-0.315	0.000	0.000	0.000	0.000
23	A	1031	PRO	0	0.007	-0.008	19.792	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	1032	ASP	-1	-0.909	-0.950	18.030	-16.060	-16.060	0.000	0.000	0.000	0.000
25	A	1033	GLY	0	-0.054	-0.023	18.780	0.040	0.040	0.000	0.000	0.000	0.000
26	A	1034	LEU	0	-0.037	-0.007	19.528	0.286	0.286	0.000	0.000	0.000	0.000
27	A	1035	VAL	0	-0.037	-0.020	23.339	0.018	0.018	0.000	0.000	0.000	0.000
28	A	1036	LYS	1	0.955	0.987	24.523	12.546	12.546	0.000	0.000	0.000	0.000
29	A	1037	ASN	0	-0.011	-0.011	28.479	0.102	0.102	0.000	0.000	0.000	0.000
30	A	1038	ILE	0	0.039	0.021	32.038	0.053	0.053	0.000	0.000	0.000	0.000
31	A	1039	ILE	0	-0.012	-0.005	34.409	0.133	0.133	0.000	0.000	0.000	0.000
32	A	1040	PRO	0	0.008	0.000	37.680	0.015	0.015	0.000	0.000	0.000	0.000
33	A	1041	GLY	0	0.065	0.027	41.300	0.036	0.036	0.000	0.000	0.000	0.000
34	A	1042	PHE	0	-0.084	-0.041	35.758	0.007	0.007	0.000	0.000	0.000	0.000
35	A	1043	GLU	-1	-0.873	-0.935	37.646	-7.937	-7.937	0.000	0.000	0.000	0.000
36	A	1044	ASN	0	-0.032	-0.021	35.709	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	1045	CYS	0	-0.044	-0.033	32.526	-0.174	-0.174	0.000	0.000	0.000	0.000
38	A	1046	ASP	-1	-0.863	-0.900	28.167	-11.078	-11.078	0.000	0.000	0.000	0.000
39	A	1047	ALA	0	0.014	0.009	29.664	-0.165	-0.165	0.000	0.000	0.000	0.000
40	A	1048	THR	0	0.008	-0.004	25.939	-0.236	-0.236	0.000	0.000	0.000	0.000
41	A	1049	ILE	0	-0.033	-0.019	29.153	0.074	0.074	0.000	0.000	0.000	0.000
42	A	1050	LEU	0	-0.062	-0.020	26.183	-0.430	-0.430	0.000	0.000	0.000	0.000
43	A	1051	SER	0	0.016	-0.004	29.296	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	1052	THR	0	-0.018	-0.028	31.771	0.293	0.293	0.000	0.000	0.000	0.000
45	A	1053	PRO	0	0.068	0.041	34.904	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	1054	LYS	1	0.887	0.947	34.340	8.984	8.984	0.000	0.000	0.000	0.000
47	A	1055	LEU	0	-0.027	-0.011	28.759	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	1056	GLY	0	-0.012	-0.011	33.111	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	1057	ALA	0	-0.014	0.016	34.273	0.099	0.099	0.000	0.000	0.000	0.000
50	A	1058	SER	0	-0.044	-0.062	36.353	0.192	0.192	0.000	0.000	0.000	0.000
51	A	1059	PHE	0	-0.058	-0.035	33.227	0.209	0.209	0.000	0.000	0.000	0.000
52	A	1060	VAL	0	-0.035	-0.027	35.087	-0.104	-0.104	0.000	0.000	0.000	0.000
53	A	1061	ASP	-1	-0.761	-0.852	31.749	-9.905	-9.905	0.000	0.000	0.000	0.000
54	A	1062	TYR	0	-0.003	-0.014	31.069	0.013	0.013	0.000	0.000	0.000	0.000
55	A	1063	LEU	0	0.009	0.028	24.867	0.035	0.035	0.000	0.000	0.000	0.000
56	A	1064	VAL	0	0.009	-0.018	29.217	0.063	0.063	0.000	0.000	0.000	0.000
57	A	1065	THR	0	-0.008	0.005	26.044	-0.201	-0.201	0.000	0.000	0.000	0.000
58	A	1066	LEU	0	-0.034	-0.014	29.478	0.147	0.147	0.000	0.000	0.000	0.000
59	A	1067	HIS	1	0.833	0.882	28.122	10.596	10.596	0.000	0.000	0.000	0.000
60	A	1068	GLN	0	0.002	0.002	32.962	0.375	0.375	0.000	0.000	0.000	0.000
61	A	1069	ASN	0	-0.030	-0.026	35.988	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	1070	GLY	0	0.027	0.040	35.587	0.128	0.128	0.000	0.000	0.000	0.000
63	A	1071	GLY	0	0.008	-0.023	36.666	0.005	0.005	0.000	0.000	0.000	0.000
64	A	1072	ASN	0	-0.016	0.008	38.315	0.141	0.141	0.000	0.000	0.000	0.000
65	A	1073	GLN	0	0.053	0.008	40.812	0.082	0.082	0.000	0.000	0.000	0.000
66	A	1074	GLN	0	-0.043	-0.009	44.111	0.194	0.194	0.000	0.000	0.000	0.000
67	A	1075	GLY	0	0.013	0.005	44.531	0.181	0.181	0.000	0.000	0.000	0.000
68	A	1076	PHE	0	-0.051	-0.038	37.961	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	1077	GLY	0	-0.010	-0.006	42.725	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	1078	GLY	0	0.027	0.000	44.924	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	1079	GLU	-1	-0.875	-0.937	47.758	-6.113	-6.113	0.000	0.000	0.000	0.000
72	A	1080	GLY	0	0.000	0.001	49.545	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	1081	ILE	0	-0.076	-0.039	43.599	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	1082	GLU	0	-0.022	-0.020	43.549	0.078	0.078	0.000	0.000	0.000	0.000
75	A	1083	THR	0	-0.029	-0.034	41.136	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	1084	PHE	0	0.018	0.006	35.251	0.137	0.137	0.000	0.000	0.000	0.000
77	A	1085	LEU	0	-0.011	0.005	36.399	-0.183	-0.183	0.000	0.000	0.000	0.000
78	A	1086	TYR	0	0.043	0.016	30.630	0.213	0.213	0.000	0.000	0.000	0.000
79	A	1087	VAL	0	-0.017	-0.004	32.848	-0.257	-0.257	0.000	0.000	0.000	0.000
80	A	1088	ILE	0	-0.042	-0.024	26.532	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	1089	SER	0	0.013	0.001	27.831	-0.351	-0.351	0.000	0.000	0.000	0.000
82	A	1090	GLY	0	0.034	0.023	29.877	0.094	0.094	0.000	0.000	0.000	0.000
83	A	1091	ASN	0	-0.032	-0.042	32.277	0.353	0.353	0.000	0.000	0.000	0.000
84	A	1092	ILE	0	0.002	0.013	35.769	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	1093	THR	0	-0.032	-0.012	38.363	0.230	0.230	0.000	0.000	0.000	0.000
86	A	1094	ALA	0	0.012	0.004	41.050	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	1095	LYS	1	0.919	0.950	42.946	6.851	6.851	0.000	0.000	0.000	0.000
88	A	1096	ALA	0	0.095	0.045	46.140	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	1097	GLU	-1	-0.801	-0.894	48.377	-6.275	-6.275	0.000	0.000	0.000	0.000
90	A	1098	GLY	0	-0.022	-0.005	52.045	0.100	0.100	0.000	0.000	0.000	0.000
91	A	1099	LYS	1	0.870	0.950	49.864	6.303	6.303	0.000	0.000	0.000	0.000
92	A	1100	THR	0	-0.034	-0.036	46.714	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	1101	PHE	0	0.027	0.011	43.941	0.090	0.090	0.000	0.000	0.000	0.000
94	A	1102	ALA	0	0.008	0.014	42.498	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	1103	LEU	0	-0.042	-0.013	38.562	0.018	0.018	0.000	0.000	0.000	0.000
96	A	1104	SER	0	0.069	0.032	36.117	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	1105	GLU	-1	-0.912	-0.960	29.653	-10.904	-10.904	0.000	0.000	0.000	0.000
98	A	1106	GLY	0	0.031	0.029	33.132	0.231	0.231	0.000	0.000	0.000	0.000
99	A	1107	GLY	0	-0.026	-0.006	34.644	0.225	0.225	0.000	0.000	0.000	0.000
100	A	1108	TYR	0	-0.034	-0.034	36.510	-0.269	-0.269	0.000	0.000	0.000	0.000
101	A	1109	LEU	0	-0.003	-0.006	38.819	0.231	0.231	0.000	0.000	0.000	0.000
102	A	1110	TYR	0	0.002	-0.018	40.986	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	1111	CYS	0	-0.042	-0.023	43.065	0.189	0.189	0.000	0.000	0.000	0.000
104	A	1112	PRO	0	0.054	0.034	45.572	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	1113	PRO	0	-0.010	-0.018	48.255	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	1114	GLY	0	0.033	0.042	49.316	0.117	0.117	0.000	0.000	0.000	0.000
107	A	1115	SER	0	-0.080	-0.059	49.223	0.075	0.075	0.000	0.000	0.000	0.000
108	A	1116	LEU	0	-0.050	-0.026	47.035	-0.184	-0.184	0.000	0.000	0.000	0.000
109	A	1117	MET	0	0.006	0.015	40.671	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	1118	THR	0	-0.045	-0.010	43.226	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	1119	PHE	0	0.015	-0.010	36.873	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	1120	VAL	0	-0.017	-0.004	39.243	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	1121	ASN	0	0.001	-0.010	33.952	0.091	0.091	0.000	0.000	0.000	0.000
114	A	1122	ALA	0	-0.054	-0.026	37.361	0.218	0.218	0.000	0.000	0.000	0.000
115	A	1123	GLN	0	-0.029	0.015	31.945	0.309	0.309	0.000	0.000	0.000	0.000
116	A	1124	ALA	0	-0.012	-0.002	35.539	0.055	0.055	0.000	0.000	0.000	0.000
117	A	1125	GLU	-1	-0.865	-0.943	30.207	-9.770	-9.770	0.000	0.000	0.000	0.000
118	A	1126	ASP	-1	-0.818	-0.885	28.261	-10.732	-10.732	0.000	0.000	0.000	0.000
119	A	1127	SER	0	0.011	-0.005	30.553	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	1128	GLN	0	-0.049	-0.017	24.317	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	1129	ILE	0	0.016	0.003	29.738	0.118	0.118	0.000	0.000	0.000	0.000
122	A	1130	PHE	0	0.021	0.011	29.793	-0.286	-0.286	0.000	0.000	0.000	0.000
123	A	1131	LEU	0	-0.028	-0.016	31.893	0.341	0.341	0.000	0.000	0.000	0.000
124	A	1132	TYR	0	0.058	0.016	34.104	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	1133	LYS	1	0.921	0.970	36.518	8.176	8.176	0.000	0.000	0.000	0.000
126	A	1134	ARG	1	0.937	0.965	39.210	7.577	7.577	0.000	0.000	0.000	0.000
127	A	1135	ARG	1	0.921	0.959	41.808	6.915	6.915	0.000	0.000	0.000	0.000
128	A	1136	TYR	0	-0.060	-0.035	45.395	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1137	VAL	0	0.025	0.018	47.073	0.114	0.114	0.000	0.000	0.000	0.000
130	A	1138	PRO	0	0.005	0.002	49.550	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	1139	VAL	0	0.017	0.003	52.962	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1140	GLU	-1	-0.895	-0.951	55.034	-5.295	-5.295	0.000	0.000	0.000	0.000
133	A	1141	GLY	0	-0.036	-0.017	58.524	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	1142	TYR	0	-0.059	-0.027	54.394	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	1143	ALA	0	0.024	0.014	53.557	0.004	0.004	0.000	0.000	0.000	0.000
136	A	1144	PRO	0	-0.041	0.006	48.679	0.005	0.005	0.000	0.000	0.000	0.000
137	A	1145	TRP	0	-0.008	-0.019	49.577	0.127	0.127	0.000	0.000	0.000	0.000
138	A	1146	LEU	0	-0.035	-0.015	46.726	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	1147	VAL	0	-0.022	-0.008	44.448	0.099	0.099	0.000	0.000	0.000	0.000
140	A	1148	SER	0	-0.032	-0.023	43.307	-0.213	-0.213	0.000	0.000	0.000	0.000
141	A	1149	GLY	0	0.074	0.057	42.319	0.183	0.183	0.000	0.000	0.000	0.000
142	A	1150	ASN	0	-0.013	-0.011	36.886	-0.318	-0.318	0.000	0.000	0.000	0.000
143	A	1151	ALA	0	0.054	0.010	35.226	0.108	0.108	0.000	0.000	0.000	0.000
144	A	1152	SER	0	-0.060	-0.046	36.951	0.110	0.110	0.000	0.000	0.000	0.000
145	A	1153	GLU	-1	-0.908	-0.944	38.085	-7.441	-7.441	0.000	0.000	0.000	0.000
146	A	1154	LEU	0	-0.008	0.025	38.009	0.178	0.178	0.000	0.000	0.000	0.000
147	A	1155	GLU	0	0.031	0.018	39.844	0.082	0.082	0.000	0.000	0.000	0.000
148	A	1156	ARG	1	0.811	0.859	37.309	8.222	8.222	0.000	0.000	0.000	0.000
149	A	1157	ILE	0	-0.010	0.012	36.262	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	1158	HIS	0	-0.011	-0.006	36.585	0.132	0.132	0.000	0.000	0.000	0.000
151	A	1159	TYR	0	0.007	-0.017	35.782	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	1160	GLU	-1	-0.879	-0.937	37.760	-7.831	-7.831	0.000	0.000	0.000	0.000
153	A	1161	GLY	0	-0.042	-0.018	39.411	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	1162	MET	0	-0.122	-0.066	36.445	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	1163	ASP	-1	-0.743	-0.868	30.961	-10.662	-10.662	0.000	0.000	0.000	0.000
156	A	1164	ASP	-1	-0.903	-0.932	30.500	-9.981	-9.981	0.000	0.000	0.000	0.000
157	A	1165	VAL	0	-0.041	-0.028	30.859	-0.391	-0.391	0.000	0.000	0.000	0.000
158	A	1166	ILE	0	0.001	-0.012	32.330	0.386	0.386	0.000	0.000	0.000	0.000
159	A	1167	LEU	0	-0.013	0.010	32.994	-0.363	-0.363	0.000	0.000	0.000	0.000
160	A	1168	LEU	0	-0.038	-0.009	34.846	0.196	0.196	0.000	0.000	0.000	0.000
161	A	1169	ASP	-1	-0.844	-0.913	37.173	-8.109	-8.109	0.000	0.000	0.000	0.000
162	A	1170	PHE	0	0.007	-0.008	35.218	0.107	0.107	0.000	0.000	0.000	0.000
163	A	1171	LEU	0	-0.047	-0.012	40.390	0.137	0.137	0.000	0.000	0.000	0.000
164	A	1172	PRO	0	-0.003	0.007	43.522	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	1173	LYS	1	0.885	0.930	43.473	7.289	7.289	0.000	0.000	0.000	0.000
166	A	1174	GLU	-1	-0.847	-0.918	47.501	-6.444	-6.444	0.000	0.000	0.000	0.000
167	A	1175	LEU	0	-0.002	0.003	49.723	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	1176	GLY	0	0.052	0.039	51.534	0.025	0.025	0.000	0.000	0.000	0.000
169	A	1177	PHE	0	0.014	-0.002	45.711	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	1178	ASP	-1	-0.718	-0.825	45.620	-7.021	-7.021	0.000	0.000	0.000	0.000
171	A	1179	MET	0	-0.041	-0.025	40.838	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	1180	ASN	0	-0.018	-0.016	40.261	0.008	0.008	0.000	0.000	0.000	0.000
173	A	1181	MET	0	-0.030	0.013	33.926	-0.196	-0.196	0.000	0.000	0.000	0.000
174	A	1182	HIS	0	-0.016	-0.005	34.955	0.262	0.262	0.000	0.000	0.000	0.000
175	A	1183	ILE	0	0.011	0.002	30.524	-0.262	-0.262	0.000	0.000	0.000	0.000
176	A	1184	LEU	0	-0.015	0.004	29.961	0.251	0.251	0.000	0.000	0.000	0.000
177	A	1185	SER	0	-0.061	-0.030	28.537	-0.646	-0.646	0.000	0.000	0.000	0.000
178	A	1186	PHE	0	0.031	0.022	25.945	0.289	0.289	0.000	0.000	0.000	0.000
179	A	1187	ALA	0	0.047	0.029	26.070	-0.498	-0.498	0.000	0.000	0.000	0.000
180	A	1188	PRO	0	-0.035	-0.034	22.383	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	1189	GLY	0	-0.024	-0.026	23.706	-0.403	-0.403	0.000	0.000	0.000	0.000
182	A	1190	ALA	0	-0.022	0.017	26.158	0.292	0.292	0.000	0.000	0.000	0.000
183	A	1191	SER	0	-0.044	-0.034	26.590	-0.442	-0.442	0.000	0.000	0.000	0.000
184	A	1192	HIS	0	-0.055	-0.017	28.963	-0.110	-0.110	0.000	0.000	0.000	0.000
185	A	1193	GLY	0	-0.013	-0.017	27.533	-0.530	-0.530	0.000	0.000	0.000	0.000
186	A	1194	TYR	0	-0.069	-0.056	27.874	0.337	0.337	0.000	0.000	0.000	0.000
187	A	1195	ILE	0	-0.003	-0.025	29.029	-0.336	-0.336	0.000	0.000	0.000	0.000
188	A	1196	GLU	-1	-0.849	-0.899	31.644	-8.778	-8.778	0.000	0.000	0.000	0.000
189	A	1197	THR	0	-0.022	-0.027	33.383	-0.219	-0.219	0.000	0.000	0.000	0.000
190	A	1198	HIS	0	-0.007	0.010	33.392	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	1199	VAL	0	0.018	0.019	37.796	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	1200	GLN	0	0.024	0.020	37.985	0.079	0.079	0.000	0.000	0.000	0.000
193	A	1201	GLU	-1	-0.800	-0.853	35.374	-8.622	-8.622	0.000	0.000	0.000	0.000
194	A	1202	HIS	1	0.804	0.893	31.959	9.494	9.494	0.000	0.000	0.000	0.000
195	A	1203	GLY	0	0.015	0.028	30.612	-0.190	-0.190	0.000	0.000	0.000	0.000
196	A	1204	ALA	0	-0.024	-0.014	27.557	0.229	0.229	0.000	0.000	0.000	0.000
197	A	1205	TYR	0	0.004	-0.004	23.632	-0.513	-0.513	0.000	0.000	0.000	0.000
198	A	1206	ILE	0	-0.037	-0.019	21.356	0.307	0.307	0.000	0.000	0.000	0.000
199	A	1207	LEU	0	0.020	0.011	23.239	-0.481	-0.481	0.000	0.000	0.000	0.000
200	A	1208	SER	0	-0.046	-0.047	22.738	-0.470	-0.470	0.000	0.000	0.000	0.000
201	A	1209	GLY	0	0.093	0.057	20.859	0.180	0.180	0.000	0.000	0.000	0.000
202	A	1210	GLN	0	-0.066	-0.050	12.829	-0.725	-0.725	0.000	0.000	0.000	0.000
203	A	1211	GLY	0	0.083	0.028	18.654	0.492	0.492	0.000	0.000	0.000	0.000
204	A	1212	VAL	0	-0.108	-0.037	17.134	-1.443	-1.443	0.000	0.000	0.000	0.000
205	A	1213	TYR	0	0.073	0.020	19.717	0.816	0.816	0.000	0.000	0.000	0.000
206	A	1214	ASN	0	-0.026	-0.011	21.862	-0.831	-0.831	0.000	0.000	0.000	0.000
207	A	1215	LEU	0	0.012	0.006	22.695	0.427	0.427	0.000	0.000	0.000	0.000
208	A	1216	ASP	-1	-0.781	-0.882	25.966	-10.643	-10.643	0.000	0.000	0.000	0.000
209	A	1217	ASN	0	-0.101	-0.054	26.524	-0.182	-0.182	0.000	0.000	0.000	0.000
210	A	1218	ASN	0	-0.041	-0.022	21.629	-0.713	-0.713	0.000	0.000	0.000	0.000
211	A	1219	TRP	0	0.038	0.018	19.561	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1220	ILE	0	0.015	0.008	17.642	-0.978	-0.978	0.000	0.000	0.000	0.000
213	A	1221	PRO	0	-0.038	-0.019	13.501	0.355	0.355	0.000	0.000	0.000	0.000
214	A	1222	VAL	0	0.034	0.016	16.181	-0.282	-0.282	0.000	0.000	0.000	0.000
215	A	1223	LYS	1	0.914	0.940	13.396	19.694	19.694	0.000	0.000	0.000	0.000
216	A	1224	LYS	1	0.977	1.005	17.863	15.261	15.261	0.000	0.000	0.000	0.000
217	A	1225	GLY	0	-0.004	0.006	18.477	-1.030	-1.030	0.000	0.000	0.000	0.000
218	A	1226	ASP	-1	-0.743	-0.831	17.941	-17.555	-17.555	0.000	0.000	0.000	0.000
219	A	1227	TYR	0	-0.021	-0.044	20.760	0.558	0.558	0.000	0.000	0.000	0.000
220	A	1228	ILE	0	-0.026	-0.014	23.054	-0.483	-0.483	0.000	0.000	0.000	0.000
221	A	1229	PHE	0	0.018	0.022	25.693	0.378	0.378	0.000	0.000	0.000	0.000
222	A	1230	MET	0	-0.050	-0.025	27.444	-0.245	-0.245	0.000	0.000	0.000	0.000
223	A	1231	GLY	0	0.069	0.032	30.790	0.269	0.269	0.000	0.000	0.000	0.000
224	A	1232	ALA	0	-0.002	0.002	33.862	0.012	0.012	0.000	0.000	0.000	0.000
225	A	1233	TYR	0	-0.044	-0.038	36.708	0.040	0.040	0.000	0.000	0.000	0.000
226	A	1234	SER	0	-0.007	0.004	31.508	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	1235	LEU	0	-0.033	-0.023	30.761	0.213	0.213	0.000	0.000	0.000	0.000
228	A	1236	GLN	0	0.020	0.023	28.072	-0.192	-0.192	0.000	0.000	0.000	0.000
229	A	1237	ALA	0	0.025	-0.001	26.843	0.307	0.307	0.000	0.000	0.000	0.000
230	A	1238	GLY	0	0.000	0.004	24.298	-0.505	-0.505	0.000	0.000	0.000	0.000
231	A	1239	TYR	0	0.007	0.019	19.643	0.218	0.218	0.000	0.000	0.000	0.000
232	A	1240	GLY	0	0.063	0.029	21.505	-0.574	-0.574	0.000	0.000	0.000	0.000
233	A	1241	VAL	0	0.065	0.032	20.360	-0.919	-0.919	0.000	0.000	0.000	0.000
234	A	1242	GLY	0	-0.004	0.025	17.181	-0.432	-0.432	0.000	0.000	0.000	0.000
235	A	1243	ARG	1	0.725	0.865	13.645	18.579	18.579	0.000	0.000	0.000	0.000
236	A	1244	GLY	0	0.047	0.002	15.183	-1.551	-1.551	0.000	0.000	0.000	0.000
237	A	1245	GLU	-1	-0.848	-0.900	17.117	-13.796	-13.796	0.000	0.000	0.000	0.000
238	A	1246	ALA	0	0.042	0.005	20.925	-0.367	-0.367	0.000	0.000	0.000	0.000
239	A	1247	PHE	0	-0.053	-0.002	22.212	0.062	0.062	0.000	0.000	0.000	0.000
240	A	1248	SER	0	0.000	-0.016	23.771	0.498	0.498	0.000	0.000	0.000	0.000
241	A	1249	TYR	0	-0.008	0.016	25.487	0.056	0.056	0.000	0.000	0.000	0.000
242	A	1250	ILE	0	0.047	0.023	27.246	0.397	0.397	0.000	0.000	0.000	0.000
243	A	1251	TYR	0	-0.035	-0.038	29.423	-0.365	-0.365	0.000	0.000	0.000	0.000
244	A	1252	SER	0	0.072	0.029	31.918	0.306	0.306	0.000	0.000	0.000	0.000
245	A	1253	LYS	1	0.924	0.951	34.940	7.994	7.994	0.000	0.000	0.000	0.000
246	A	1254	ASP	-1	-0.851	-0.915	37.761	-7.815	-7.815	0.000	0.000	0.000	0.000
247	A	1255	CYS	0	-0.047	-0.039	41.089	-0.095	-0.095	0.000	0.000	0.000	0.000
248	A	1256	ASN	0	-0.067	-0.038	44.134	0.033	0.033	0.000	0.000	0.000	0.000
249	A	1257	ARG	1	0.766	0.872	47.435	6.620	6.620	0.000	0.000	0.000	0.000
250	A	1258	ASP	-1	-0.841	-0.904	48.300	-6.317	-6.317	0.000	0.000	0.000	0.000
251	A	1259	VAL	0	-0.109	-0.063	46.477	-0.131	-0.131	0.000	0.000	0.000	0.000
252	A	1260	GLU	-1	-0.947	-0.970	49.128	-5.970	-5.970	0.000	0.000	0.000	0.000
253	A	1261	ILE	-1	-1.004	-0.993	50.174	-6.105	-6.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1009:GLY)