FMO DATABASE

FMODB ID: 9RZY2

Calculation Name: 3PLS-A-Xray547

Preferred Name: Macrophage-stimulating protein receptor

Target Type: SINGLE PROTEIN

Ligand Name: phosphoaminophosphonic acid-adenylate ester

Ligand 3-letter code: ANP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PLS

Chain ID: A

ChEMBL ID: CHEMBL2689

UniProt ID: Q04912

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
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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4500205.887395
FMO2-HF: Nuclear repulsion	4380196.893371
FMO2-HF: Total energy	-120008.994024
FMO2-MP2: Total energy	-120358.658198

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:1060:ARG)

Summations of interaction energy for fragment #1(A:1060:ARG)

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.
-273.987	-263.841	18.733	-13.202	-15.678	-0.148

Interaction energy analysis for fragmet #1(A:1060:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.712 / q_NPA : 1.848

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	1062	LEU	0	-0.021	-0.016	3.222	-0.146	1.618	0.014	-0.534	-1.243	-0.001
62	A	1121	GLU	-1	-0.887	-0.932	4.608	-53.405	-53.320	-0.001	-0.005	-0.079	0.000
63	A	1122	MET	0	0.039	0.004	2.599	-6.062	-4.978	0.459	-0.326	-1.217	0.002
92	A	1151	LEU	0	0.024	-0.002	3.453	-2.647	-2.406	0.002	-0.044	-0.199	0.000
93	A	1152	PRO	0	0.039	0.027	4.509	-2.598	-2.345	-0.001	-0.082	-0.170	0.000
94	A	1153	PRO	0	-0.016	-0.006	2.373	-38.396	-34.259	1.652	-2.967	-2.822	-0.039
95	A	1154	GLU	-1	-0.905	-0.958	2.099	-121.906	-118.796	7.327	-4.684	-5.753	-0.056
96	A	1155	GLY	0	0.007	0.007	2.876	13.287	14.384	0.088	-0.426	-0.760	0.000
97	A	1156	LEU	0	-0.024	-0.009	1.818	-35.884	-37.631	9.194	-4.126	-3.322	-0.054
98	A	1157	PRO	0	0.057	0.031	4.361	0.985	1.107	-0.001	-0.008	-0.113	0.000
4	A	1063	ASP	-1	-0.794	-0.895	5.566	-41.819	-41.819	0.000	0.000	0.000	0.000
5	A	1064	SER	0	0.016	-0.008	9.349	-2.388	-2.388	0.000	0.000	0.000	0.000
6	A	1065	ALA	0	-0.038	-0.005	10.754	1.873	1.873	0.000	0.000	0.000	0.000
7	A	1066	LEU	0	0.043	0.022	8.367	0.921	0.921	0.000	0.000	0.000	0.000
8	A	1067	LEU	0	-0.028	-0.028	5.376	-0.368	-0.368	0.000	0.000	0.000	0.000
9	A	1068	ALA	0	-0.071	-0.029	9.872	1.824	1.824	0.000	0.000	0.000	0.000
10	A	1069	GLU	-1	-0.866	-0.908	13.535	-36.199	-36.199	0.000	0.000	0.000	0.000
11	A	1070	VAL	0	0.023	-0.002	11.443	1.748	1.748	0.000	0.000	0.000	0.000
12	A	1071	LYS	1	0.965	0.988	12.316	35.768	35.768	0.000	0.000	0.000	0.000
13	A	1072	ASP	-1	-0.925	-0.963	13.357	-32.213	-32.213	0.000	0.000	0.000	0.000
14	A	1073	VAL	0	-0.040	-0.007	13.020	1.512	1.512	0.000	0.000	0.000	0.000
15	A	1074	LEU	0	-0.052	-0.014	8.088	-2.049	-2.049	0.000	0.000	0.000	0.000
16	A	1075	ILE	0	-0.031	-0.010	11.072	2.741	2.741	0.000	0.000	0.000	0.000
17	A	1076	PRO	0	-0.014	-0.014	9.177	-4.504	-4.504	0.000	0.000	0.000	0.000
18	A	1077	HIS	0	0.017	-0.011	6.997	0.897	0.897	0.000	0.000	0.000	0.000
19	A	1078	GLU	-1	-0.835	-0.918	9.139	-51.070	-51.070	0.000	0.000	0.000	0.000
20	A	1079	ARG	1	0.815	0.909	11.791	37.406	37.406	0.000	0.000	0.000	0.000
21	A	1080	VAL	0	-0.011	-0.017	11.978	2.408	2.408	0.000	0.000	0.000	0.000
22	A	1081	VAL	0	-0.009	0.009	13.525	-1.094	-1.094	0.000	0.000	0.000	0.000
23	A	1082	THR	0	0.025	0.003	13.392	0.638	0.638	0.000	0.000	0.000	0.000
24	A	1083	HIS	0	-0.007	0.002	15.670	0.144	0.144	0.000	0.000	0.000	0.000
25	A	1084	SER	0	-0.003	-0.005	15.178	1.084	1.084	0.000	0.000	0.000	0.000
26	A	1085	ASP	-1	-0.860	-0.938	16.983	-27.716	-27.716	0.000	0.000	0.000	0.000
27	A	1086	ARG	1	0.832	0.928	20.294	26.977	26.977	0.000	0.000	0.000	0.000
28	A	1087	VAL	0	-0.021	-0.015	17.970	-0.857	-0.857	0.000	0.000	0.000	0.000
29	A	1088	ILE	0	-0.035	-0.005	19.961	1.295	1.295	0.000	0.000	0.000	0.000
30	A	1089	GLY	0	0.015	-0.004	19.905	1.365	1.365	0.000	0.000	0.000	0.000
31	A	1090	LYS	1	0.925	0.958	16.225	30.152	30.152	0.000	0.000	0.000	0.000
32	A	1091	GLY	0	0.040	0.023	17.303	1.726	1.726	0.000	0.000	0.000	0.000
33	A	1092	HIS	0	-0.024	0.000	16.279	-1.452	-1.452	0.000	0.000	0.000	0.000
34	A	1093	PHE	0	0.083	0.032	13.778	-1.285	-1.285	0.000	0.000	0.000	0.000
35	A	1094	GLY	0	0.016	0.028	12.280	-3.632	-3.632	0.000	0.000	0.000	0.000
36	A	1095	VAL	0	-0.072	-0.025	13.038	3.078	3.078	0.000	0.000	0.000	0.000
37	A	1096	VAL	0	0.015	0.007	14.213	-2.017	-2.017	0.000	0.000	0.000	0.000
38	A	1097	TYR	0	0.016	0.012	12.528	1.831	1.831	0.000	0.000	0.000	0.000
39	A	1098	HIS	0	0.053	0.017	18.117	-0.312	-0.312	0.000	0.000	0.000	0.000
40	A	1099	GLY	0	-0.001	-0.015	18.050	-1.583	-1.583	0.000	0.000	0.000	0.000
41	A	1100	GLU	-1	-0.810	-0.870	17.858	-25.176	-25.176	0.000	0.000	0.000	0.000
42	A	1101	TYR	0	-0.019	-0.012	16.307	-2.567	-2.567	0.000	0.000	0.000	0.000
43	A	1102	ILE	0	0.008	0.011	17.199	1.942	1.942	0.000	0.000	0.000	0.000
44	A	1103	ASP	-1	-0.804	-0.904	18.148	-27.294	-27.294	0.000	0.000	0.000	0.000
45	A	1104	GLN	0	0.033	0.000	18.048	-0.508	-0.508	0.000	0.000	0.000	0.000
46	A	1105	ALA	0	-0.033	-0.014	21.200	0.515	0.515	0.000	0.000	0.000	0.000
47	A	1106	GLN	0	-0.029	-0.014	22.140	1.212	1.212	0.000	0.000	0.000	0.000
48	A	1107	ASN	0	-0.020	-0.003	23.211	0.549	0.549	0.000	0.000	0.000	0.000
49	A	1108	ARG	1	0.844	0.906	21.884	24.990	24.990	0.000	0.000	0.000	0.000
50	A	1109	ILE	0	0.000	0.009	21.627	1.275	1.275	0.000	0.000	0.000	0.000
51	A	1110	GLN	0	-0.029	-0.029	21.280	-1.121	-1.121	0.000	0.000	0.000	0.000
52	A	1111	CYS	0	-0.070	-0.030	18.559	0.455	0.455	0.000	0.000	0.000	0.000
53	A	1112	ALA	0	0.007	0.005	19.918	0.306	0.306	0.000	0.000	0.000	0.000
54	A	1113	ILE	0	0.007	0.004	13.488	-0.983	-0.983	0.000	0.000	0.000	0.000
55	A	1114	LYS	1	0.834	0.910	14.105	32.964	32.964	0.000	0.000	0.000	0.000
56	A	1115	SER	0	-0.002	0.003	9.118	-1.767	-1.767	0.000	0.000	0.000	0.000
57	A	1116	LEU	0	-0.011	-0.012	8.996	3.072	3.072	0.000	0.000	0.000	0.000
58	A	1117	SER	0	-0.036	-0.042	7.834	-4.053	-4.053	0.000	0.000	0.000	0.000
59	A	1118	ARG	1	0.904	0.957	8.645	35.225	35.225	0.000	0.000	0.000	0.000
60	A	1119	ILE	0	-0.001	0.009	6.463	2.757	2.757	0.000	0.000	0.000	0.000
61	A	1120	THR	0	-0.010	-0.002	4.862	-5.905	-5.905	0.000	0.000	0.000	0.000
64	A	1123	GLN	0	0.016	0.000	7.034	2.846	2.846	0.000	0.000	0.000	0.000
65	A	1124	GLN	0	0.023	0.005	8.965	-0.474	-0.474	0.000	0.000	0.000	0.000
66	A	1125	VAL	0	-0.005	-0.001	5.558	1.320	1.320	0.000	0.000	0.000	0.000
67	A	1126	GLU	-1	-0.863	-0.918	8.827	-44.985	-44.985	0.000	0.000	0.000	0.000
68	A	1127	ALA	0	-0.012	0.001	10.581	3.254	3.254	0.000	0.000	0.000	0.000
69	A	1128	PHE	0	0.009	-0.006	10.900	1.968	1.968	0.000	0.000	0.000	0.000
70	A	1129	LEU	0	-0.025	-0.011	7.502	1.269	1.269	0.000	0.000	0.000	0.000
71	A	1130	ARG	1	0.790	0.856	12.051	42.846	42.846	0.000	0.000	0.000	0.000
72	A	1131	GLU	-1	-0.894	-0.949	15.459	-29.043	-29.043	0.000	0.000	0.000	0.000
73	A	1132	GLY	0	0.011	-0.002	14.756	1.743	1.743	0.000	0.000	0.000	0.000
74	A	1133	LEU	0	-0.002	-0.018	15.818	1.221	1.221	0.000	0.000	0.000	0.000
75	A	1134	LEU	0	-0.015	0.005	17.124	1.803	1.803	0.000	0.000	0.000	0.000
76	A	1135	MET	0	-0.038	-0.028	18.116	0.803	0.803	0.000	0.000	0.000	0.000
77	A	1136	ARG	1	0.854	0.937	17.656	30.883	30.883	0.000	0.000	0.000	0.000
78	A	1137	GLY	0	-0.009	0.004	19.767	0.752	0.752	0.000	0.000	0.000	0.000
79	A	1138	LEU	0	-0.082	-0.019	23.055	1.328	1.328	0.000	0.000	0.000	0.000
80	A	1139	ASN	0	-0.028	-0.028	24.943	-0.386	-0.386	0.000	0.000	0.000	0.000
81	A	1140	HIS	0	0.066	0.033	27.663	0.479	0.479	0.000	0.000	0.000	0.000
82	A	1141	PRO	0	0.003	0.001	29.976	-0.474	-0.474	0.000	0.000	0.000	0.000
83	A	1142	ASN	0	-0.039	-0.027	31.767	0.267	0.267	0.000	0.000	0.000	0.000
84	A	1143	VAL	0	0.006	0.014	25.712	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	1144	LEU	0	-0.049	-0.021	22.233	0.209	0.209	0.000	0.000	0.000	0.000
86	A	1145	ALA	0	0.032	0.017	23.463	-0.725	-0.725	0.000	0.000	0.000	0.000
87	A	1146	LEU	0	0.012	0.011	15.853	-0.663	-0.663	0.000	0.000	0.000	0.000
88	A	1147	ILE	0	-0.040	-0.017	17.507	0.415	0.415	0.000	0.000	0.000	0.000
89	A	1148	GLY	0	0.042	0.012	14.868	0.512	0.512	0.000	0.000	0.000	0.000
90	A	1149	ILE	0	-0.041	-0.017	10.187	0.191	0.191	0.000	0.000	0.000	0.000
91	A	1150	MET	0	-0.008	0.025	8.304	-2.949	-2.949	0.000	0.000	0.000	0.000
99	A	1158	HIS	0	-0.042	-0.026	6.729	9.738	9.738	0.000	0.000	0.000	0.000
100	A	1159	VAL	0	0.023	0.015	10.058	-0.308	-0.308	0.000	0.000	0.000	0.000
101	A	1160	LEU	0	-0.005	0.004	12.940	1.069	1.069	0.000	0.000	0.000	0.000
102	A	1161	LEU	0	0.037	0.005	16.406	0.956	0.956	0.000	0.000	0.000	0.000
103	A	1162	PRO	0	0.055	0.021	19.985	0.346	0.346	0.000	0.000	0.000	0.000
104	A	1163	TYR	0	0.015	0.011	23.532	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	1164	MET	0	-0.029	-0.005	24.944	1.104	1.104	0.000	0.000	0.000	0.000
106	A	1165	CYS	0	-0.055	-0.028	27.370	0.132	0.132	0.000	0.000	0.000	0.000
107	A	1166	HIS	1	0.824	0.903	29.828	18.664	18.664	0.000	0.000	0.000	0.000
108	A	1167	GLY	0	0.015	0.025	28.251	0.464	0.464	0.000	0.000	0.000	0.000
109	A	1168	ASP	-1	-0.791	-0.912	27.136	-20.823	-20.823	0.000	0.000	0.000	0.000
110	A	1169	LEU	0	0.047	0.008	29.078	0.708	0.708	0.000	0.000	0.000	0.000
111	A	1170	LEU	0	-0.051	-0.002	30.055	0.722	0.722	0.000	0.000	0.000	0.000
112	A	1171	GLN	0	-0.005	-0.022	29.789	1.150	1.150	0.000	0.000	0.000	0.000
113	A	1172	PHE	0	-0.050	-0.016	32.716	0.598	0.598	0.000	0.000	0.000	0.000
114	A	1173	ILE	0	0.004	-0.003	34.869	0.562	0.562	0.000	0.000	0.000	0.000
115	A	1174	ARG	1	0.912	0.958	33.977	17.221	17.221	0.000	0.000	0.000	0.000
116	A	1175	SER	0	-0.023	0.004	36.795	0.194	0.194	0.000	0.000	0.000	0.000
117	A	1176	PRO	0	0.026	0.010	38.146	0.269	0.269	0.000	0.000	0.000	0.000
118	A	1177	GLN	0	-0.028	-0.019	40.522	0.123	0.123	0.000	0.000	0.000	0.000
119	A	1178	ARG	1	0.874	0.957	35.842	16.532	16.532	0.000	0.000	0.000	0.000
120	A	1179	ASN	0	0.003	0.000	42.642	0.047	0.047	0.000	0.000	0.000	0.000
121	A	1180	PRO	0	0.008	0.013	41.100	0.164	0.164	0.000	0.000	0.000	0.000
122	A	1181	THR	0	-0.030	-0.040	43.899	0.057	0.057	0.000	0.000	0.000	0.000
123	A	1182	VAL	0	0.033	0.016	44.682	-0.384	-0.384	0.000	0.000	0.000	0.000
124	A	1183	LYS	1	0.923	0.966	44.990	12.677	12.677	0.000	0.000	0.000	0.000
125	A	1184	ASP	-1	-0.840	-0.891	42.329	-14.389	-14.389	0.000	0.000	0.000	0.000
126	A	1185	LEU	0	-0.052	-0.030	39.807	-0.501	-0.501	0.000	0.000	0.000	0.000
127	A	1186	ILE	0	0.014	0.006	40.059	-0.429	-0.429	0.000	0.000	0.000	0.000
128	A	1187	SER	0	-0.029	-0.030	41.044	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	1188	PHE	0	-0.053	-0.030	36.427	-0.407	-0.407	0.000	0.000	0.000	0.000
130	A	1189	GLY	0	0.036	0.014	36.329	-0.527	-0.527	0.000	0.000	0.000	0.000
131	A	1190	LEU	0	-0.010	-0.003	37.053	-0.379	-0.379	0.000	0.000	0.000	0.000
132	A	1191	GLN	0	0.026	0.016	34.987	-0.572	-0.572	0.000	0.000	0.000	0.000
133	A	1192	VAL	0	0.017	0.006	31.537	-0.511	-0.511	0.000	0.000	0.000	0.000
134	A	1193	ALA	0	-0.014	-0.003	33.084	-0.449	-0.449	0.000	0.000	0.000	0.000
135	A	1194	ARG	1	0.903	0.938	35.205	15.458	15.458	0.000	0.000	0.000	0.000
136	A	1195	GLY	0	0.020	0.017	31.217	-0.229	-0.229	0.000	0.000	0.000	0.000
137	A	1196	MET	0	-0.044	-0.020	28.762	-0.855	-0.855	0.000	0.000	0.000	0.000
138	A	1197	GLU	-1	-0.903	-0.968	31.674	-16.638	-16.638	0.000	0.000	0.000	0.000
139	A	1198	TYR	0	0.038	0.025	27.826	-0.394	-0.394	0.000	0.000	0.000	0.000
140	A	1199	LEU	0	0.026	0.008	25.732	-0.395	-0.395	0.000	0.000	0.000	0.000
141	A	1200	ALA	0	0.005	0.009	29.045	-0.378	-0.378	0.000	0.000	0.000	0.000
142	A	1201	GLU	-1	-0.957	-0.964	31.494	-18.735	-18.735	0.000	0.000	0.000	0.000
143	A	1202	GLN	0	-0.080	-0.064	27.351	-0.518	-0.518	0.000	0.000	0.000	0.000
144	A	1203	LYS	1	0.823	0.921	27.165	18.871	18.871	0.000	0.000	0.000	0.000
145	A	1204	PHE	0	0.062	0.036	21.013	-0.628	-0.628	0.000	0.000	0.000	0.000
146	A	1205	VAL	0	-0.066	-0.036	24.831	1.020	1.020	0.000	0.000	0.000	0.000
147	A	1206	HIS	0	-0.054	-0.032	23.780	-1.153	-1.153	0.000	0.000	0.000	0.000
148	A	1207	ARG	1	0.855	0.911	21.273	25.597	25.597	0.000	0.000	0.000	0.000
149	A	1208	ASP	-1	-0.739	-0.805	22.457	-24.889	-24.889	0.000	0.000	0.000	0.000
150	A	1209	LEU	0	0.008	0.022	24.590	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	1210	ALA	0	0.046	0.004	27.436	0.673	0.673	0.000	0.000	0.000	0.000
152	A	1211	ALA	0	0.019	0.002	28.813	-0.415	-0.415	0.000	0.000	0.000	0.000
153	A	1212	ARG	1	0.760	0.837	23.232	23.596	23.596	0.000	0.000	0.000	0.000
154	A	1213	ASN	0	-0.049	-0.008	22.874	-0.710	-0.710	0.000	0.000	0.000	0.000
155	A	1214	CYS	0	-0.034	-0.001	25.745	-0.104	-0.104	0.000	0.000	0.000	0.000
156	A	1215	MET	0	-0.013	0.002	24.732	0.323	0.323	0.000	0.000	0.000	0.000
157	A	1216	LEU	0	0.018	0.011	28.190	0.412	0.412	0.000	0.000	0.000	0.000
158	A	1217	ASP	-1	-0.725	-0.859	30.477	-19.421	-19.421	0.000	0.000	0.000	0.000
159	A	1218	GLU	-1	-0.835	-0.923	31.436	-18.266	-18.266	0.000	0.000	0.000	0.000
160	A	1219	SER	0	-0.103	-0.056	34.176	0.564	0.564	0.000	0.000	0.000	0.000
161	A	1220	PHE	0	-0.030	-0.027	34.825	0.412	0.412	0.000	0.000	0.000	0.000
162	A	1221	THR	0	-0.020	0.004	33.429	0.325	0.325	0.000	0.000	0.000	0.000
163	A	1222	VAL	0	-0.030	-0.029	31.496	-0.645	-0.645	0.000	0.000	0.000	0.000
164	A	1223	LYS	1	0.836	0.931	27.572	20.474	20.474	0.000	0.000	0.000	0.000
165	A	1224	VAL	0	0.020	0.003	26.359	-0.284	-0.284	0.000	0.000	0.000	0.000
166	A	1225	ALA	0	0.030	0.005	22.830	-0.633	-0.633	0.000	0.000	0.000	0.000
167	A	1226	ASP	-1	-0.807	-0.913	19.543	-29.138	-29.138	0.000	0.000	0.000	0.000
168	A	1227	PHE	0	0.013	0.025	20.416	-0.365	-0.365	0.000	0.000	0.000	0.000
169	A	1228	GLY	0	0.045	0.012	18.992	-0.866	-0.866	0.000	0.000	0.000	0.000
170	A	1229	LEU	0	-0.078	-0.028	14.560	-2.273	-2.273	0.000	0.000	0.000	0.000
171	A	1230	ALA	0	-0.013	0.007	15.863	-1.268	-1.268	0.000	0.000	0.000	0.000
172	A	1231	ARG	1	0.814	0.871	11.527	40.497	40.497	0.000	0.000	0.000	0.000
173	A	1232	ASP	-1	-0.743	-0.870	18.815	-23.699	-23.699	0.000	0.000	0.000	0.000
174	A	1233	ILE	0	-0.032	-0.005	19.875	-1.212	-1.212	0.000	0.000	0.000	0.000
175	A	1234	LEU	0	-0.012	-0.020	14.461	0.103	0.103	0.000	0.000	0.000	0.000
176	A	1235	ASP	-1	-0.764	-0.851	15.381	-35.604	-35.604	0.000	0.000	0.000	0.000
177	A	1236	ARG	1	0.921	0.960	17.928	24.081	24.081	0.000	0.000	0.000	0.000
178	A	1237	GLU	-1	-0.937	-0.961	17.448	-28.557	-28.557	0.000	0.000	0.000	0.000
179	A	1238	TYR	0	-0.110	-0.077	19.000	0.661	0.661	0.000	0.000	0.000	0.000
180	A	1239	TYR	0	-0.060	-0.057	20.907	0.484	0.484	0.000	0.000	0.000	0.000
181	A	1240	SER	0	0.016	0.008	23.598	0.848	0.848	0.000	0.000	0.000	0.000
182	A	1241	VAL	0	0.009	-0.005	25.432	0.200	0.200	0.000	0.000	0.000	0.000
183	A	1242	GLN	0	-0.008	0.000	28.449	0.203	0.203	0.000	0.000	0.000	0.000
184	A	1243	GLN	0	0.013	0.002	24.946	-0.862	-0.862	0.000	0.000	0.000	0.000
185	A	1244	HIS	0	0.048	0.025	28.288	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	1245	ARG	1	0.928	0.973	28.489	18.559	18.559	0.000	0.000	0.000	0.000
187	A	1246	HIS	0	0.052	0.004	28.997	-0.954	-0.954	0.000	0.000	0.000	0.000
188	A	1247	ALA	0	-0.011	-0.008	30.475	-0.146	-0.146	0.000	0.000	0.000	0.000
189	A	1248	ARG	1	0.902	0.941	28.973	18.766	18.766	0.000	0.000	0.000	0.000
190	A	1249	LEU	0	0.042	0.043	25.140	-0.587	-0.587	0.000	0.000	0.000	0.000
191	A	1250	PRO	0	0.069	0.029	23.192	0.888	0.888	0.000	0.000	0.000	0.000
192	A	1251	VAL	0	0.003	0.024	26.500	0.387	0.387	0.000	0.000	0.000	0.000
193	A	1252	LYS	1	0.758	0.900	28.877	17.956	17.956	0.000	0.000	0.000	0.000
194	A	1253	TRP	0	-0.046	-0.035	28.925	0.462	0.462	0.000	0.000	0.000	0.000
195	A	1254	THR	0	-0.026	-0.004	26.520	0.183	0.183	0.000	0.000	0.000	0.000
196	A	1255	ALA	0	0.029	0.022	29.937	0.444	0.444	0.000	0.000	0.000	0.000
197	A	1256	LEU	0	0.018	0.012	31.640	-0.420	-0.420	0.000	0.000	0.000	0.000
198	A	1257	GLU	-1	-0.675	-0.816	32.103	-18.144	-18.144	0.000	0.000	0.000	0.000
199	A	1258	SER	0	-0.041	-0.023	27.787	-0.241	-0.241	0.000	0.000	0.000	0.000
200	A	1259	LEU	0	-0.032	-0.017	28.185	-0.685	-0.685	0.000	0.000	0.000	0.000
201	A	1260	GLN	0	-0.025	-0.003	29.912	0.011	0.011	0.000	0.000	0.000	0.000
202	A	1261	THR	0	-0.047	-0.036	28.913	-0.200	-0.200	0.000	0.000	0.000	0.000
203	A	1262	TYR	0	-0.009	-0.011	23.597	-0.752	-0.752	0.000	0.000	0.000	0.000
204	A	1263	ARG	1	0.908	0.954	24.161	22.513	22.513	0.000	0.000	0.000	0.000
205	A	1264	PHE	0	0.002	0.016	23.415	0.657	0.657	0.000	0.000	0.000	0.000
206	A	1265	THR	0	0.036	0.018	27.324	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1266	THR	0	0.081	0.030	29.777	0.058	0.058	0.000	0.000	0.000	0.000
208	A	1267	LYS	1	0.874	0.939	31.432	16.547	16.547	0.000	0.000	0.000	0.000
209	A	1268	SER	0	-0.017	-0.006	29.674	0.292	0.292	0.000	0.000	0.000	0.000
210	A	1269	ASP	-1	-0.761	-0.880	27.850	-21.925	-21.925	0.000	0.000	0.000	0.000
211	A	1270	VAL	0	-0.024	-0.005	30.740	0.188	0.188	0.000	0.000	0.000	0.000
212	A	1271	TRP	0	0.023	0.027	33.263	0.500	0.500	0.000	0.000	0.000	0.000
213	A	1272	SER	0	-0.052	-0.060	30.274	0.078	0.078	0.000	0.000	0.000	0.000
214	A	1273	PHE	0	-0.018	-0.009	32.266	0.013	0.013	0.000	0.000	0.000	0.000
215	A	1274	GLY	0	0.076	0.034	34.225	0.322	0.322	0.000	0.000	0.000	0.000
216	A	1275	VAL	0	-0.075	-0.024	33.502	0.373	0.373	0.000	0.000	0.000	0.000
217	A	1276	LEU	0	-0.026	-0.005	30.985	0.161	0.161	0.000	0.000	0.000	0.000
218	A	1277	LEU	0	0.047	0.005	34.436	0.188	0.188	0.000	0.000	0.000	0.000
219	A	1278	TRP	0	0.006	0.006	37.409	0.182	0.182	0.000	0.000	0.000	0.000
220	A	1279	GLU	-1	-0.802	-0.895	32.220	-18.719	-18.719	0.000	0.000	0.000	0.000
221	A	1280	LEU	0	-0.021	-0.004	35.802	0.201	0.201	0.000	0.000	0.000	0.000
222	A	1281	LEU	0	0.041	0.011	38.338	0.234	0.234	0.000	0.000	0.000	0.000
223	A	1282	THR	0	-0.042	-0.032	39.288	0.248	0.248	0.000	0.000	0.000	0.000
224	A	1283	ARG	1	0.796	0.897	39.193	14.703	14.703	0.000	0.000	0.000	0.000
225	A	1284	GLY	0	0.027	0.007	35.991	-0.259	-0.259	0.000	0.000	0.000	0.000
226	A	1285	ALA	0	0.013	0.006	36.247	-0.200	-0.200	0.000	0.000	0.000	0.000
227	A	1286	PRO	0	-0.079	-0.055	34.181	-0.386	-0.386	0.000	0.000	0.000	0.000
228	A	1287	PRO	0	0.078	0.054	33.151	0.522	0.522	0.000	0.000	0.000	0.000
229	A	1288	TYR	0	0.084	0.024	34.973	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	1289	ARG	1	0.877	0.953	36.712	15.061	15.061	0.000	0.000	0.000	0.000
231	A	1290	HIS	0	0.014	-0.015	37.418	-0.430	-0.430	0.000	0.000	0.000	0.000
232	A	1291	ILE	0	-0.021	0.015	37.628	0.317	0.317	0.000	0.000	0.000	0.000
233	A	1292	ASP	-1	-0.811	-0.906	37.039	-16.247	-16.247	0.000	0.000	0.000	0.000
234	A	1293	PRO	0	-0.063	-0.044	32.180	-0.169	-0.169	0.000	0.000	0.000	0.000
235	A	1294	PHE	0	-0.011	-0.012	33.428	-0.442	-0.442	0.000	0.000	0.000	0.000
236	A	1295	ASP	-1	-0.859	-0.927	35.265	-14.780	-14.780	0.000	0.000	0.000	0.000
237	A	1296	LEU	0	-0.041	-0.020	33.480	0.242	0.242	0.000	0.000	0.000	0.000
238	A	1297	THR	0	0.021	0.006	33.955	0.054	0.054	0.000	0.000	0.000	0.000
239	A	1298	HIS	0	0.029	0.012	36.466	0.428	0.428	0.000	0.000	0.000	0.000
240	A	1299	PHE	0	-0.022	-0.019	39.668	0.420	0.420	0.000	0.000	0.000	0.000
241	A	1300	LEU	0	-0.008	-0.010	35.565	0.266	0.266	0.000	0.000	0.000	0.000
242	A	1301	ALA	0	0.013	0.016	39.841	0.166	0.166	0.000	0.000	0.000	0.000
243	A	1302	GLN	0	-0.072	-0.033	41.590	0.399	0.399	0.000	0.000	0.000	0.000
244	A	1303	GLY	0	0.020	0.020	43.443	0.299	0.299	0.000	0.000	0.000	0.000
245	A	1304	ARG	1	0.916	0.977	43.551	12.986	12.986	0.000	0.000	0.000	0.000
246	A	1305	ARG	1	0.813	0.892	40.189	14.511	14.511	0.000	0.000	0.000	0.000
247	A	1306	LEU	0	-0.017	0.007	36.893	0.188	0.188	0.000	0.000	0.000	0.000
248	A	1307	PRO	0	0.015	0.028	41.449	0.152	0.152	0.000	0.000	0.000	0.000
249	A	1308	GLN	0	0.002	-0.019	44.016	-0.307	-0.307	0.000	0.000	0.000	0.000
250	A	1309	PRO	0	-0.044	-0.029	42.755	0.146	0.146	0.000	0.000	0.000	0.000
251	A	1310	GLU	-1	-0.867	-0.925	45.510	-12.188	-12.188	0.000	0.000	0.000	0.000
252	A	1311	TYR	0	-0.038	-0.023	47.713	0.218	0.218	0.000	0.000	0.000	0.000
253	A	1312	CYS	0	-0.055	-0.025	45.628	-0.196	-0.196	0.000	0.000	0.000	0.000
254	A	1313	PRO	0	0.025	0.018	47.226	0.213	0.213	0.000	0.000	0.000	0.000
255	A	1314	ASP	-1	-0.781	-0.880	48.472	-12.140	-12.140	0.000	0.000	0.000	0.000
256	A	1315	SER	0	-0.005	-0.001	49.286	-0.223	-0.223	0.000	0.000	0.000	0.000
257	A	1316	LEU	0	0.034	0.006	42.942	-0.228	-0.228	0.000	0.000	0.000	0.000
258	A	1317	TYR	0	0.009	-0.030	43.943	-0.296	-0.296	0.000	0.000	0.000	0.000
259	A	1318	GLN	0	-0.016	-0.002	45.307	-0.063	-0.063	0.000	0.000	0.000	0.000
260	A	1319	VAL	0	0.034	0.027	41.972	-0.225	-0.225	0.000	0.000	0.000	0.000
261	A	1320	MET	0	-0.051	-0.017	40.592	-0.325	-0.325	0.000	0.000	0.000	0.000
262	A	1321	GLN	0	0.008	-0.005	41.039	-0.190	-0.190	0.000	0.000	0.000	0.000
263	A	1322	GLN	0	-0.031	-0.015	42.604	0.048	0.048	0.000	0.000	0.000	0.000
264	A	1323	CYS	0	-0.074	-0.044	37.716	-0.353	-0.353	0.000	0.000	0.000	0.000
265	A	1324	TRP	0	-0.032	-0.026	36.789	-0.222	-0.222	0.000	0.000	0.000	0.000
266	A	1325	GLU	-1	-0.800	-0.902	39.328	-13.798	-13.798	0.000	0.000	0.000	0.000
267	A	1326	ALA	0	-0.036	-0.014	39.422	-0.483	-0.483	0.000	0.000	0.000	0.000
268	A	1327	ASP	-1	-0.840	-0.918	39.218	-15.328	-15.328	0.000	0.000	0.000	0.000
269	A	1328	PRO	0	0.012	-0.011	35.866	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	1329	ALA	0	-0.044	-0.042	37.836	-0.208	-0.208	0.000	0.000	0.000	0.000
271	A	1330	VAL	0	-0.017	-0.002	40.144	0.098	0.098	0.000	0.000	0.000	0.000
272	A	1331	ARG	1	0.716	0.854	34.426	17.007	17.007	0.000	0.000	0.000	0.000
273	A	1332	PRO	0	0.063	0.045	40.034	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	1333	THR	0	-0.017	-0.028	37.901	-0.424	-0.424	0.000	0.000	0.000	0.000
275	A	1334	PHE	0	0.057	0.018	32.389	0.280	0.280	0.000	0.000	0.000	0.000
276	A	1335	ARG	1	0.988	1.011	37.160	15.363	15.363	0.000	0.000	0.000	0.000
277	A	1336	VAL	0	-0.044	-0.011	39.778	0.306	0.306	0.000	0.000	0.000	0.000
278	A	1337	LEU	0	0.009	0.010	37.557	0.230	0.230	0.000	0.000	0.000	0.000
279	A	1338	VAL	0	-0.014	-0.006	38.203	0.184	0.184	0.000	0.000	0.000	0.000
280	A	1339	GLY	0	0.032	0.020	40.865	0.248	0.248	0.000	0.000	0.000	0.000
281	A	1340	GLU	-1	-0.878	-0.958	44.250	-13.651	-13.651	0.000	0.000	0.000	0.000
282	A	1341	VAL	0	-0.015	-0.011	40.833	0.262	0.262	0.000	0.000	0.000	0.000
283	A	1342	GLU	-1	-0.862	-0.922	43.896	-14.250	-14.250	0.000	0.000	0.000	0.000
284	A	1343	GLN	0	-0.024	-0.010	45.303	0.366	0.366	0.000	0.000	0.000	0.000
285	A	1344	ILE	0	0.024	0.022	46.085	0.268	0.268	0.000	0.000	0.000	0.000
286	A	1345	VAL	0	-0.020	-0.011	44.189	0.203	0.203	0.000	0.000	0.000	0.000
287	A	1346	SER	0	-0.122	-0.078	47.567	0.249	0.249	0.000	0.000	0.000	0.000
288	A	1347	ALA	0	0.003	-0.004	50.631	0.245	0.245	0.000	0.000	0.000	0.000
289	A	1348	LEU	0	-0.033	-0.006	48.763	0.166	0.166	0.000	0.000	0.000	0.000
290	A	1349	LEU	0	-0.012	0.000	52.303	0.124	0.124	0.000	0.000	0.000	0.000
291	A	1350	GLY	0	-0.008	0.003	55.185	0.124	0.124	0.000	0.000	0.000	0.000
292	A	1351	ASP	-1	-0.789	-0.896	49.279	-13.163	-13.163	0.000	0.000	0.000	0.000
293	A	1352	HIS	0	-0.008	-0.002	50.120	0.372	0.372	0.000	0.000	0.000	0.000
294	A	1353	TYR	0	-0.010	-0.011	48.072	-0.277	-0.277	0.000	0.000	0.000	0.000
295	A	1354	VAL	0	0.003	0.017	44.197	0.172	0.172	0.000	0.000	0.000	0.000
296	A	1355	GLN	0	0.037	0.012	45.439	-0.380	-0.380	0.000	0.000	0.000	0.000
297	A	1356	LEU	0	-0.037	-0.018	40.105	-0.284	-0.284	0.000	0.000	0.000	0.000
298	A	1357	PRO	-1	-0.973	-0.972	39.956	-14.244	-14.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1060:ARG)