FMO DATABASE

FMODB ID: QL1MY

Calculation Name: 1QG3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cacodylate ion

Ligand 3-letter code: CAC

Ligand of Interest (LOI):

PDB ID: 1QG3

Chain ID: A

ChEMBL ID:

UniProt ID: P16144

Base Structure: X-ray

Registration Date: 2025-10-05

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1849239.034732
FMO2-HF: Nuclear repulsion	1772589.666012
FMO2-HF: Total energy	-76649.36872
FMO2-MP2: Total energy	-76870.815851

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:1126:ASP)

Summations of interaction energy for fragment #1(A:1126:ASP)

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.
-19.807	-14.993	2.162	-2.944	-4.031	0.026

Interaction energy analysis for fragmet #1(A:1126:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.020

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	1128	GLY	0	0.005	0.009	3.770	-9.856	-8.078	0.014	-1.050	-0.743	0.004
75	A	1200	GLY	0	0.036	0.004	4.598	-2.259	-2.157	-0.001	-0.007	-0.093	0.000
76	A	1201	ALA	0	-0.021	-0.019	5.372	-1.857	-1.859	-0.001	-0.001	0.004	0.000
77	A	1202	GLN	0	-0.017	-0.002	2.613	-5.214	-2.826	2.151	-1.797	-2.742	0.022
78	A	1203	GLY	0	0.018	0.024	4.756	-4.782	-4.742	-0.001	-0.012	-0.026	0.000
79	A	1204	GLU	-1	-0.843	-0.921	4.785	8.328	8.445	-0.001	-0.004	-0.112	0.000
80	A	1205	GLY	0	0.001	0.007	3.694	0.944	1.246	0.002	-0.052	-0.252	0.000
81	A	1206	PRO	0	-0.041	-0.024	4.427	-1.538	-1.449	-0.001	-0.021	-0.067	0.000
4	A	1129	ALA	0	0.034	0.019	6.246	3.162	3.162	0.000	0.000	0.000	0.000
5	A	1130	PRO	0	-0.033	-0.015	8.869	-0.350	-0.350	0.000	0.000	0.000	0.000
6	A	1131	GLN	0	-0.028	-0.015	11.415	-0.303	-0.303	0.000	0.000	0.000	0.000
7	A	1132	ASN	0	-0.020	-0.015	14.548	0.226	0.226	0.000	0.000	0.000	0.000
8	A	1133	PRO	0	0.018	0.021	16.281	0.174	0.174	0.000	0.000	0.000	0.000
9	A	1134	ASN	0	-0.041	-0.034	18.598	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	1135	ALA	0	0.037	0.018	22.159	0.136	0.136	0.000	0.000	0.000	0.000
11	A	1136	LYS	1	0.951	0.972	24.480	-0.270	-0.270	0.000	0.000	0.000	0.000
12	A	1137	ALA	0	0.063	0.040	28.066	0.066	0.066	0.000	0.000	0.000	0.000
13	A	1138	ALA	0	-0.051	-0.020	29.205	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	1139	GLY	0	0.018	-0.001	31.121	0.039	0.039	0.000	0.000	0.000	0.000
15	A	1140	SER	0	-0.045	-0.061	33.765	0.009	0.009	0.000	0.000	0.000	0.000
16	A	1141	ARG	1	0.944	0.968	33.140	-0.296	-0.296	0.000	0.000	0.000	0.000
17	A	1142	LYS	1	0.915	0.969	28.367	-0.441	-0.441	0.000	0.000	0.000	0.000
18	A	1143	ILE	0	0.006	0.006	24.972	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	1144	HIS	0	-0.066	-0.020	23.732	0.039	0.039	0.000	0.000	0.000	0.000
20	A	1145	PHE	0	0.031	-0.002	17.447	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	1146	ASN	0	0.023	0.016	19.302	0.137	0.137	0.000	0.000	0.000	0.000
22	A	1147	TRP	0	0.006	0.007	13.262	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	1148	LEU	0	-0.001	-0.003	15.585	0.135	0.135	0.000	0.000	0.000	0.000
24	A	1149	PRO	0	-0.014	-0.014	12.125	0.006	0.006	0.000	0.000	0.000	0.000
25	A	1150	PRO	0	-0.012	0.017	7.805	-0.590	-0.590	0.000	0.000	0.000	0.000
26	A	1151	SER	0	0.000	-0.001	6.291	0.817	0.817	0.000	0.000	0.000	0.000
27	A	1152	GLY	0	0.024	0.000	6.055	-1.264	-1.264	0.000	0.000	0.000	0.000
28	A	1153	LYS	1	0.917	0.941	6.313	-5.506	-5.506	0.000	0.000	0.000	0.000
29	A	1154	PRO	0	0.029	0.024	6.898	2.888	2.888	0.000	0.000	0.000	0.000
30	A	1155	MET	0	-0.069	-0.033	7.831	-1.479	-1.479	0.000	0.000	0.000	0.000
31	A	1156	GLY	0	-0.013	-0.001	9.497	-1.173	-1.173	0.000	0.000	0.000	0.000
32	A	1157	TYR	0	-0.010	-0.005	9.530	1.143	1.143	0.000	0.000	0.000	0.000
33	A	1158	ARG	1	0.909	0.946	11.449	-3.185	-3.185	0.000	0.000	0.000	0.000
34	A	1159	VAL	0	-0.021	-0.010	13.100	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	1160	LYS	1	0.843	0.920	16.065	-0.617	-0.617	0.000	0.000	0.000	0.000
36	A	1161	TYR	0	0.036	0.001	18.076	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	1162	TRP	0	0.017	0.007	19.159	0.126	0.126	0.000	0.000	0.000	0.000
38	A	1163	ILE	0	0.040	0.026	24.941	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	1164	GLN	0	-0.090	-0.060	27.127	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	1165	GLY	0	-0.007	-0.005	28.000	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	1166	ASP	-1	-0.894	-0.934	27.420	0.253	0.253	0.000	0.000	0.000	0.000
42	A	1167	SER	0	-0.015	0.001	25.440	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	1168	GLU	-1	-0.805	-0.898	18.388	0.251	0.251	0.000	0.000	0.000	0.000
44	A	1169	SER	0	-0.091	-0.053	21.881	0.096	0.096	0.000	0.000	0.000	0.000
45	A	1170	GLU	-1	-0.837	-0.929	24.286	0.383	0.383	0.000	0.000	0.000	0.000
46	A	1171	ALA	0	-0.085	-0.030	21.425	0.016	0.016	0.000	0.000	0.000	0.000
47	A	1172	HIS	0	0.001	0.015	22.718	0.152	0.152	0.000	0.000	0.000	0.000
48	A	1173	LEU	0	-0.038	-0.037	16.628	0.066	0.066	0.000	0.000	0.000	0.000
49	A	1174	LEU	0	-0.002	0.003	17.979	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	1175	ASP	-1	-0.757	-0.833	14.224	3.749	3.749	0.000	0.000	0.000	0.000
51	A	1176	SER	0	0.012	-0.006	14.915	-0.309	-0.309	0.000	0.000	0.000	0.000
52	A	1177	LYS	1	0.833	0.887	14.039	-3.148	-3.148	0.000	0.000	0.000	0.000
53	A	1178	VAL	0	-0.007	0.005	15.356	0.065	0.065	0.000	0.000	0.000	0.000
54	A	1179	PRO	0	-0.014	-0.012	15.144	0.100	0.100	0.000	0.000	0.000	0.000
55	A	1180	SER	0	-0.012	-0.010	16.365	-0.320	-0.320	0.000	0.000	0.000	0.000
56	A	1181	VAL	0	0.001	0.003	18.861	0.234	0.234	0.000	0.000	0.000	0.000
57	A	1182	GLU	-1	-0.840	-0.897	20.811	0.557	0.557	0.000	0.000	0.000	0.000
58	A	1183	LEU	0	-0.002	0.003	20.930	0.086	0.086	0.000	0.000	0.000	0.000
59	A	1184	THR	0	0.005	-0.019	24.674	-0.092	-0.092	0.000	0.000	0.000	0.000
60	A	1185	ASN	0	-0.035	-0.026	27.939	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	1186	LEU	0	-0.019	0.019	26.830	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	1187	TYR	0	0.048	0.015	30.880	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	1188	PRO	0	-0.027	0.005	33.478	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	1189	TYR	0	-0.077	-0.061	36.085	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	1190	CYS	0	0.013	0.021	31.650	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	1191	ASP	-1	-0.859	-0.934	30.301	0.060	0.060	0.000	0.000	0.000	0.000
67	A	1192	TYR	0	0.034	0.013	26.128	0.027	0.027	0.000	0.000	0.000	0.000
68	A	1193	GLU	-1	-0.816	-0.904	23.024	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	1194	MET	0	-0.044	-0.018	20.187	0.142	0.142	0.000	0.000	0.000	0.000
70	A	1195	LYS	1	0.847	0.933	15.077	-0.301	-0.301	0.000	0.000	0.000	0.000
71	A	1196	VAL	0	0.014	-0.002	12.519	0.244	0.244	0.000	0.000	0.000	0.000
72	A	1197	CYS	0	-0.014	0.016	8.602	-0.365	-0.365	0.000	0.000	0.000	0.000
73	A	1198	ALA	0	0.039	0.012	6.775	-0.174	-0.174	0.000	0.000	0.000	0.000
74	A	1199	TYR	0	-0.033	-0.040	5.374	1.433	1.433	0.000	0.000	0.000	0.000
82	A	1207	TYR	0	0.009	-0.022	7.232	0.830	0.830	0.000	0.000	0.000	0.000
83	A	1208	SER	0	-0.041	-0.020	10.768	-0.675	-0.675	0.000	0.000	0.000	0.000
84	A	1209	SER	0	-0.005	-0.003	13.041	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	1210	LEU	0	-0.008	0.008	16.253	0.222	0.222	0.000	0.000	0.000	0.000
86	A	1211	VAL	0	-0.016	-0.003	18.993	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	1212	SER	0	0.047	0.009	21.929	0.082	0.082	0.000	0.000	0.000	0.000
88	A	1213	CYS	0	-0.078	-0.034	25.398	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	1214	ARG	1	0.933	1.003	28.025	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1215	THR	0	-0.040	-0.045	30.757	0.000	0.000	0.000	0.000	0.000	0.000
91	A	1216	HIS	0	-0.046	-0.029	32.646	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	1217	GLN	0	0.039	0.036	35.879	0.012	0.012	0.000	0.000	0.000	0.000
93	A	1218	GLU	-1	-0.841	-0.890	38.143	0.306	0.306	0.000	0.000	0.000	0.000
94	A	1219	VAL	0	-0.001	0.017	40.917	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	1220	PRO	0	-0.018	-0.003	44.107	0.013	0.013	0.000	0.000	0.000	0.000
96	A	1221	SER	0	0.034	0.017	46.084	0.007	0.007	0.000	0.000	0.000	0.000
97	A	1222	GLU	-1	-0.913	-0.964	47.437	0.178	0.178	0.000	0.000	0.000	0.000
98	A	1223	PRO	0	-0.013	-0.005	50.607	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1224	GLY	0	-0.006	0.000	52.857	0.009	0.009	0.000	0.000	0.000	0.000
100	A	1225	ARG	1	0.908	0.934	52.321	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	1226	LEU	0	0.002	0.009	57.198	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	1227	ALA	0	-0.005	0.006	60.242	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1228	PHE	0	0.016	-0.003	62.792	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	1229	ASN	0	0.011	0.010	66.383	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1230	VAL	0	0.042	0.033	69.177	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1231	VAL	0	-0.027	-0.009	71.979	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	1232	SER	0	0.004	-0.006	74.709	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	1233	SER	0	0.006	-0.028	76.377	0.003	0.003	0.000	0.000	0.000	0.000
109	A	1234	THR	0	-0.020	-0.016	77.137	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1235	VAL	0	-0.017	-0.006	73.068	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1236	THR	0	-0.007	-0.015	68.975	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1237	GLN	0	0.005	0.000	66.733	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1238	LEU	0	0.029	0.027	61.853	0.004	0.004	0.000	0.000	0.000	0.000
114	A	1239	SER	0	-0.022	-0.023	60.980	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	1240	TRP	0	0.007	0.006	55.113	0.006	0.006	0.000	0.000	0.000	0.000
116	A	1241	ALA	0	-0.010	-0.003	53.371	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	1242	GLU	-1	-0.930	-0.976	48.414	0.075	0.075	0.000	0.000	0.000	0.000
118	A	1243	PRO	0	-0.054	-0.035	47.738	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1244	ALA	0	-0.022	0.015	46.725	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	1245	GLU	-1	-0.878	-0.939	42.193	0.216	0.216	0.000	0.000	0.000	0.000
121	A	1246	THR	0	0.025	0.003	43.264	0.006	0.006	0.000	0.000	0.000	0.000
122	A	1247	ASN	0	-0.036	-0.035	40.403	0.005	0.005	0.000	0.000	0.000	0.000
123	A	1248	GLY	0	0.058	0.008	40.438	0.010	0.010	0.000	0.000	0.000	0.000
124	A	1249	GLU	-1	-0.892	-0.928	41.866	0.031	0.031	0.000	0.000	0.000	0.000
125	A	1250	ILE	0	-0.017	-0.015	44.216	0.002	0.002	0.000	0.000	0.000	0.000
126	A	1251	THR	0	-0.044	-0.041	47.699	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	1252	ALA	0	-0.041	-0.010	50.278	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	1253	TYR	0	0.028	0.016	51.775	0.013	0.013	0.000	0.000	0.000	0.000
129	A	1254	GLU	-1	-0.779	-0.885	55.449	0.088	0.088	0.000	0.000	0.000	0.000
130	A	1255	VAL	0	0.003	0.014	58.042	0.008	0.008	0.000	0.000	0.000	0.000
131	A	1256	CYS	0	-0.069	-0.029	60.543	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	1257	TYR	0	0.059	0.026	63.007	0.004	0.004	0.000	0.000	0.000	0.000
133	A	1258	GLY	0	0.002	-0.001	66.271	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	1259	LEU	0	-0.015	0.011	69.294	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1260	VAL	0	-0.017	-0.006	68.406	0.004	0.004	0.000	0.000	0.000	0.000
136	A	1261	ASN	0	-0.020	-0.022	71.667	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	1262	ASP	-1	-0.855	-0.936	72.587	0.094	0.094	0.000	0.000	0.000	0.000
138	A	1263	ASP	-1	-0.902	-0.931	70.932	0.116	0.116	0.000	0.000	0.000	0.000
139	A	1264	ASN	0	-0.049	-0.037	67.492	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1265	ARG	1	0.953	0.983	67.708	-0.110	-0.110	0.000	0.000	0.000	0.000
141	A	1266	PRO	0	-0.013	-0.017	66.347	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	1267	ILE	0	-0.032	-0.019	69.579	0.002	0.002	0.000	0.000	0.000	0.000
143	A	1268	GLY	0	-0.008	-0.002	71.612	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1269	PRO	0	-0.032	-0.018	69.713	0.004	0.004	0.000	0.000	0.000	0.000
145	A	1270	MET	0	-0.016	0.004	62.600	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1271	LYS	1	0.945	0.982	67.607	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	1272	LYS	1	0.888	0.919	60.179	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	1273	VAL	0	0.001	0.004	62.854	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	1274	LEU	0	-0.015	0.009	56.848	0.007	0.007	0.000	0.000	0.000	0.000
150	A	1275	VAL	0	-0.002	-0.006	58.017	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	1276	ASP	-1	-0.853	-0.942	56.126	0.035	0.035	0.000	0.000	0.000	0.000
152	A	1277	ASN	0	-0.006	-0.005	55.250	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	1278	PRO	0	0.001	0.001	51.263	0.002	0.002	0.000	0.000	0.000	0.000
154	A	1279	LYS	1	0.979	0.978	51.150	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1280	ASN	0	-0.036	-0.009	54.709	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1281	ARG	1	0.910	0.969	52.062	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	1282	MET	0	0.026	0.000	58.029	0.003	0.003	0.000	0.000	0.000	0.000
158	A	1283	LEU	0	-0.039	-0.012	61.847	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1284	LEU	0	0.010	0.012	64.525	0.004	0.004	0.000	0.000	0.000	0.000
160	A	1285	ILE	0	-0.035	-0.018	65.502	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1286	GLU	-1	-0.884	-0.949	69.745	0.033	0.033	0.000	0.000	0.000	0.000
162	A	1287	ASN	0	-0.057	-0.031	73.513	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1288	LEU	0	-0.053	-0.004	71.168	0.003	0.003	0.000	0.000	0.000	0.000
164	A	1289	ARG	1	0.942	0.950	75.371	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	1290	GLU	-1	-0.780	-0.870	77.403	0.050	0.050	0.000	0.000	0.000	0.000
166	A	1291	SER	0	-0.020	-0.013	78.455	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1292	GLN	0	-0.057	-0.009	76.293	0.005	0.005	0.000	0.000	0.000	0.000
168	A	1293	PRO	0	0.014	0.014	72.323	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1294	TYR	0	0.005	-0.003	69.633	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1295	ARG	1	0.884	0.946	62.235	-0.119	-0.119	0.000	0.000	0.000	0.000
171	A	1296	TYR	0	0.007	-0.017	64.011	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	1297	THR	0	-0.017	-0.011	59.338	0.006	0.006	0.000	0.000	0.000	0.000
173	A	1298	VAL	0	0.006	-0.001	56.396	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	1299	LYS	1	0.822	0.919	53.635	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	1300	ALA	0	0.062	0.021	50.363	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	1301	ARG	1	0.921	0.973	49.565	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	1302	ASN	0	0.012	-0.012	43.619	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	1303	GLY	0	-0.004	-0.008	43.818	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1304	ALA	0	-0.036	-0.007	42.138	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1305	GLY	0	-0.016	-0.002	44.049	0.008	0.008	0.000	0.000	0.000	0.000
181	A	1306	TRP	0	-0.031	-0.035	47.877	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	1307	GLY	0	0.042	0.040	48.626	0.012	0.012	0.000	0.000	0.000	0.000
183	A	1308	PRO	0	-0.023	-0.013	48.772	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	1309	GLU	-1	-0.889	-0.950	51.846	0.118	0.118	0.000	0.000	0.000	0.000
185	A	1310	ARG	1	0.892	0.953	52.503	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	1311	GLU	-1	-0.846	-0.930	56.442	0.126	0.126	0.000	0.000	0.000	0.000
187	A	1312	ALA	0	-0.027	-0.012	59.981	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1313	ILE	0	-0.010	-0.004	63.138	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1314	ILE	0	0.013	0.014	66.572	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1315	ASN	0	0.025	-0.002	69.498	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	1316	LEU	0	0.031	0.017	71.591	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1317	ALA	0	-0.028	0.000	74.628	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	1318	THR	0	-0.093	-0.056	74.153	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1319	GLN	0	-0.033	-0.015	69.050	0.006	0.006	0.000	0.000	0.000	0.000
195	A	1320	PRO	-1	-0.923	-0.944	71.095	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1126:ASP)