FMO DATABASE

FMODB ID: 3M1QL

Calculation Name: 4OV6-E-Xray547

Preferred Name: Subtilisin/kexin type 9

Target Type: SINGLE PROTEIN

Ligand Name: tetraethylene glycol | 1,2-ethanediol

Ligand 3-letter code: PG4 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OV6

Chain ID: E

ChEMBL ID: CHEMBL2929

UniProt ID: Q8NBP7

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	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3645548.46319
FMO2-HF: Nuclear repulsion	3541116.732318
FMO2-HF: Total energy	-104431.730872
FMO2-MP2: Total energy	-104733.580775

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:153:SER)

Summations of interaction energy for fragment #1(A:153:SER)

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.
-165.892	-163.34	0.054	-1.191	-1.414	-0.006

Interaction energy analysis for fragmet #1(A:153:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.905

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	155	PRO	0	0.027	0.008	3.169	-4.617	-2.257	0.055	-1.182	-1.233	-0.006
7	A	159	GLU	-1	-0.943	-0.971	4.842	-47.914	-47.722	-0.001	-0.009	-0.181	0.000
4	A	156	TRP	0	0.034	0.022	5.681	1.273	1.273	0.000	0.000	0.000	0.000
5	A	157	ASN	0	-0.009	-0.012	7.086	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	158	LEU	0	-0.010	-0.015	8.206	1.785	1.785	0.000	0.000	0.000	0.000
8	A	160	ARG	1	0.772	0.871	8.766	24.090	24.090	0.000	0.000	0.000	0.000
9	A	161	ILE	0	-0.030	-0.011	11.778	1.758	1.758	0.000	0.000	0.000	0.000
10	A	162	THR	0	-0.065	-0.037	11.054	1.175	1.175	0.000	0.000	0.000	0.000
11	A	163	PRO	-1	-0.928	-0.943	13.173	-21.175	-21.175	0.000	0.000	0.000	0.000
12	A	179	LEU	0	-0.023	-0.024	28.188	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	180	VAL	0	0.029	0.028	25.899	0.355	0.355	0.000	0.000	0.000	0.000
14	A	181	GLU	-1	-0.846	-0.888	26.690	-10.749	-10.749	0.000	0.000	0.000	0.000
15	A	182	VAL	0	-0.004	-0.010	23.673	0.259	0.259	0.000	0.000	0.000	0.000
16	A	183	TYR	0	0.006	-0.003	26.922	0.060	0.060	0.000	0.000	0.000	0.000
17	A	184	LEU	0	0.001	-0.002	24.175	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	185	LEU	0	-0.026	-0.011	28.179	0.265	0.265	0.000	0.000	0.000	0.000
19	A	186	ASP	-1	-0.741	-0.877	26.638	-12.014	-12.014	0.000	0.000	0.000	0.000
20	A	187	THR	0	-0.014	-0.008	27.373	0.296	0.296	0.000	0.000	0.000	0.000
21	A	188	SER	0	0.020	0.005	29.005	0.015	0.015	0.000	0.000	0.000	0.000
22	A	189	ILE	0	-0.047	-0.018	24.489	-0.359	-0.359	0.000	0.000	0.000	0.000
23	A	190	GLN	0	-0.010	-0.002	23.100	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	191	SER	0	0.011	-0.002	24.064	-0.559	-0.559	0.000	0.000	0.000	0.000
25	A	192	ASP	-1	-0.822	-0.904	24.791	-12.703	-12.703	0.000	0.000	0.000	0.000
26	A	193	HIS	0	-0.003	0.000	16.514	-0.351	-0.351	0.000	0.000	0.000	0.000
27	A	194	ARG	1	0.833	0.892	17.616	13.867	13.867	0.000	0.000	0.000	0.000
28	A	195	GLU	-1	-0.809	-0.888	13.672	-24.075	-24.075	0.000	0.000	0.000	0.000
29	A	196	ILE	0	0.006	-0.016	16.894	-0.299	-0.299	0.000	0.000	0.000	0.000
30	A	197	GLU	-1	-0.861	-0.906	20.282	-12.967	-12.967	0.000	0.000	0.000	0.000
31	A	198	GLY	0	-0.040	-0.021	22.406	-0.252	-0.252	0.000	0.000	0.000	0.000
32	A	199	ARG	1	0.791	0.902	17.836	16.846	16.846	0.000	0.000	0.000	0.000
33	A	200	VAL	0	0.006	0.013	23.455	0.084	0.084	0.000	0.000	0.000	0.000
34	A	201	MET	0	-0.008	0.006	25.922	0.396	0.396	0.000	0.000	0.000	0.000
35	A	202	VAL	0	0.001	-0.010	29.539	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	203	THR	0	-0.070	-0.045	31.545	0.328	0.328	0.000	0.000	0.000	0.000
37	A	204	ASP	-1	-0.888	-0.956	34.877	-8.316	-8.316	0.000	0.000	0.000	0.000
38	A	205	PHE	0	-0.023	-0.009	36.147	0.196	0.196	0.000	0.000	0.000	0.000
39	A	206	GLU	-1	-0.822	-0.905	35.843	-8.987	-8.987	0.000	0.000	0.000	0.000
40	A	207	ASN	0	-0.114	-0.062	37.448	0.329	0.329	0.000	0.000	0.000	0.000
41	A	208	VAL	0	0.049	0.033	35.942	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	209	PRO	0	-0.077	-0.026	37.526	0.269	0.269	0.000	0.000	0.000	0.000
43	A	210	GLU	-1	-0.775	-0.838	39.986	-7.513	-7.513	0.000	0.000	0.000	0.000
44	A	211	GLU	-1	-0.759	-0.886	37.064	-8.802	-8.802	0.000	0.000	0.000	0.000
45	A	212	ASP	-1	-0.838	-0.949	35.753	-8.499	-8.499	0.000	0.000	0.000	0.000
46	A	213	GLY	0	0.058	0.037	38.552	0.061	0.061	0.000	0.000	0.000	0.000
47	A	214	THR	0	-0.080	-0.055	41.372	0.143	0.143	0.000	0.000	0.000	0.000
48	A	215	ARG	1	0.685	0.809	39.801	7.818	7.818	0.000	0.000	0.000	0.000
49	A	216	PHE	0	-0.028	-0.001	33.941	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	217	HIS	0	0.014	0.005	39.147	0.016	0.016	0.000	0.000	0.000	0.000
51	A	218	ARG	1	0.858	0.914	35.501	8.187	8.187	0.000	0.000	0.000	0.000
52	A	219	GLN	0	0.117	0.087	31.918	-0.486	-0.486	0.000	0.000	0.000	0.000
53	A	220	ALA	0	-0.053	-0.042	31.077	0.188	0.188	0.000	0.000	0.000	0.000
54	A	221	SER	0	-0.044	-0.022	28.325	-0.378	-0.378	0.000	0.000	0.000	0.000
55	A	222	LYS	1	0.838	0.890	25.753	12.196	12.196	0.000	0.000	0.000	0.000
56	A	223	CYS	0	-0.073	-0.004	28.877	0.009	0.009	0.000	0.000	0.000	0.000
57	A	224	ASP	-1	-0.687	-0.812	26.523	-11.910	-11.910	0.000	0.000	0.000	0.000
58	A	225	SER	0	0.001	0.017	22.343	-0.622	-0.622	0.000	0.000	0.000	0.000
59	A	226	HIS	0	-0.025	-0.024	22.157	-0.902	-0.902	0.000	0.000	0.000	0.000
60	A	227	GLY	0	0.104	0.047	22.390	-0.597	-0.597	0.000	0.000	0.000	0.000
61	A	228	THR	0	-0.017	-0.033	20.683	-0.293	-0.293	0.000	0.000	0.000	0.000
62	A	229	HIS	1	0.819	0.942	14.984	17.781	17.781	0.000	0.000	0.000	0.000
63	A	230	LEU	0	-0.014	-0.010	17.968	-1.030	-1.030	0.000	0.000	0.000	0.000
64	A	231	ALA	0	0.025	0.010	19.576	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	232	GLY	0	0.016	0.012	16.990	-0.431	-0.431	0.000	0.000	0.000	0.000
66	A	233	VAL	0	0.008	0.007	14.823	-1.055	-1.055	0.000	0.000	0.000	0.000
67	A	234	VAL	0	-0.033	-0.016	16.014	-0.619	-0.619	0.000	0.000	0.000	0.000
68	A	235	SER	0	-0.029	-0.024	18.239	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	236	GLY	0	0.034	0.026	15.585	0.288	0.288	0.000	0.000	0.000	0.000
70	A	237	ARG	1	0.815	0.899	13.242	20.416	20.416	0.000	0.000	0.000	0.000
71	A	238	ASP	-1	-0.872	-0.934	9.403	-28.062	-28.062	0.000	0.000	0.000	0.000
72	A	239	ALA	0	-0.059	-0.046	9.581	-3.372	-3.372	0.000	0.000	0.000	0.000
73	A	240	GLY	0	0.025	0.030	11.023	0.167	0.167	0.000	0.000	0.000	0.000
74	A	241	VAL	0	-0.039	-0.020	12.769	-1.702	-1.702	0.000	0.000	0.000	0.000
75	A	242	ALA	0	-0.005	0.004	14.843	-0.347	-0.347	0.000	0.000	0.000	0.000
76	A	243	LYS	1	0.788	0.896	10.023	30.320	30.320	0.000	0.000	0.000	0.000
77	A	244	GLY	0	0.003	0.005	15.881	0.243	0.243	0.000	0.000	0.000	0.000
78	A	245	ALA	0	-0.034	-0.015	19.033	0.845	0.845	0.000	0.000	0.000	0.000
79	A	246	SER	0	0.037	0.024	21.631	-0.245	-0.245	0.000	0.000	0.000	0.000
80	A	247	MET	0	-0.006	0.001	22.784	-0.206	-0.206	0.000	0.000	0.000	0.000
81	A	248	ARG	1	0.773	0.854	26.280	10.100	10.100	0.000	0.000	0.000	0.000
82	A	249	SER	0	-0.001	0.011	28.233	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	250	LEU	0	0.001	0.011	29.839	0.385	0.385	0.000	0.000	0.000	0.000
84	A	251	ARG	1	0.821	0.910	31.750	8.960	8.960	0.000	0.000	0.000	0.000
85	A	252	VAL	0	0.020	-0.014	32.620	0.361	0.361	0.000	0.000	0.000	0.000
86	A	253	LEU	0	-0.116	-0.047	28.972	0.228	0.228	0.000	0.000	0.000	0.000
87	A	254	ASN	0	0.022	-0.007	32.886	-0.302	-0.302	0.000	0.000	0.000	0.000
88	A	255	CYS	-1	-0.789	-0.902	32.604	-9.685	-9.685	0.000	0.000	0.000	0.000
89	A	256	GLN	0	-0.077	-0.043	32.483	0.002	0.002	0.000	0.000	0.000	0.000
90	A	257	GLY	0	0.013	0.007	30.885	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	258	LYS	1	0.899	0.963	31.533	8.240	8.240	0.000	0.000	0.000	0.000
92	A	259	GLY	0	0.149	0.068	34.738	0.003	0.003	0.000	0.000	0.000	0.000
93	A	260	THR	0	-0.033	-0.020	36.092	0.164	0.164	0.000	0.000	0.000	0.000
94	A	261	VAL	0	0.042	0.024	38.345	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	262	SER	0	-0.001	-0.003	39.993	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	263	GLY	0	0.091	0.046	39.356	0.036	0.036	0.000	0.000	0.000	0.000
97	A	264	THR	0	-0.020	-0.019	34.807	-0.196	-0.196	0.000	0.000	0.000	0.000
98	A	265	LEU	0	-0.045	-0.028	37.322	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	266	ILE	0	-0.002	0.001	40.223	0.014	0.014	0.000	0.000	0.000	0.000
100	A	267	GLY	0	0.080	0.052	36.776	0.009	0.009	0.000	0.000	0.000	0.000
101	A	268	LEU	0	-0.010	-0.020	34.327	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	269	GLU	-1	-0.924	-0.947	37.573	-7.189	-7.189	0.000	0.000	0.000	0.000
103	A	270	PHE	0	-0.006	-0.001	36.320	0.085	0.085	0.000	0.000	0.000	0.000
104	A	271	ILE	0	0.031	0.032	33.282	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	272	ARG	1	0.889	0.943	37.089	7.777	7.777	0.000	0.000	0.000	0.000
106	A	273	LYS	1	0.851	0.897	39.951	7.363	7.363	0.000	0.000	0.000	0.000
107	A	274	SER	0	0.013	0.002	37.194	0.065	0.065	0.000	0.000	0.000	0.000
108	A	275	GLN	0	-0.028	-0.015	37.113	0.165	0.165	0.000	0.000	0.000	0.000
109	A	276	LEU	0	-0.084	-0.037	38.779	0.090	0.090	0.000	0.000	0.000	0.000
110	A	277	VAL	0	-0.031	-0.002	41.044	0.186	0.186	0.000	0.000	0.000	0.000
111	A	278	GLN	0	0.016	0.019	34.298	0.159	0.159	0.000	0.000	0.000	0.000
112	A	279	PRO	0	-0.015	-0.016	37.129	0.105	0.105	0.000	0.000	0.000	0.000
113	A	280	VAL	0	-0.033	-0.015	37.106	-0.176	-0.176	0.000	0.000	0.000	0.000
114	A	281	GLY	0	0.048	0.023	34.216	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	282	PRO	0	-0.024	0.011	29.578	0.153	0.153	0.000	0.000	0.000	0.000
116	A	283	LEU	0	-0.004	0.001	30.812	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	284	VAL	0	0.026	0.017	25.624	0.146	0.146	0.000	0.000	0.000	0.000
118	A	285	VAL	0	-0.032	-0.020	28.954	0.094	0.094	0.000	0.000	0.000	0.000
119	A	286	LEU	0	-0.001	0.007	22.903	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	287	LEU	0	0.003	-0.001	27.199	0.269	0.269	0.000	0.000	0.000	0.000
121	A	288	PRO	0	-0.008	-0.001	24.370	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	289	LEU	0	0.007	0.013	26.452	0.009	0.009	0.000	0.000	0.000	0.000
123	A	290	ALA	0	0.009	-0.010	29.761	0.033	0.033	0.000	0.000	0.000	0.000
124	A	291	GLY	0	-0.005	0.001	31.921	0.068	0.068	0.000	0.000	0.000	0.000
125	A	292	GLY	0	0.042	0.022	35.455	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	293	TYR	0	-0.020	-0.005	38.186	0.042	0.042	0.000	0.000	0.000	0.000
127	A	294	SER	0	-0.015	-0.011	39.522	0.284	0.284	0.000	0.000	0.000	0.000
128	A	295	ARG	1	0.993	0.994	40.839	6.527	6.527	0.000	0.000	0.000	0.000
129	A	296	VAL	0	-0.006	-0.009	42.981	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	297	LEU	0	0.056	0.031	36.041	0.004	0.004	0.000	0.000	0.000	0.000
131	A	298	ASN	0	0.088	0.055	38.000	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	299	ALA	0	-0.024	-0.009	39.385	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	300	ALA	0	-0.025	-0.013	40.005	0.054	0.054	0.000	0.000	0.000	0.000
134	A	301	CYS	0	0.005	0.005	35.860	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	302	GLN	0	-0.060	-0.038	37.591	0.102	0.102	0.000	0.000	0.000	0.000
136	A	303	ARG	1	0.881	0.932	39.750	7.090	7.090	0.000	0.000	0.000	0.000
137	A	304	LEU	0	0.020	0.010	35.878	0.093	0.093	0.000	0.000	0.000	0.000
138	A	305	ALA	0	0.059	0.039	35.895	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	306	ARG	1	0.862	0.929	37.011	7.560	7.560	0.000	0.000	0.000	0.000
140	A	307	ALA	0	-0.056	-0.016	39.556	0.160	0.160	0.000	0.000	0.000	0.000
141	A	308	GLY	0	0.026	0.014	36.964	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	309	VAL	0	-0.041	-0.002	32.879	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	310	VAL	0	0.047	0.012	28.183	0.105	0.105	0.000	0.000	0.000	0.000
144	A	311	LEU	0	-0.026	-0.008	29.644	-0.251	-0.251	0.000	0.000	0.000	0.000
145	A	312	VAL	0	0.014	0.011	24.217	0.014	0.014	0.000	0.000	0.000	0.000
146	A	313	THR	0	-0.048	-0.035	27.547	0.166	0.166	0.000	0.000	0.000	0.000
147	A	314	ALA	0	0.044	0.025	25.450	-0.296	-0.296	0.000	0.000	0.000	0.000
148	A	315	ALA	0	0.007	0.004	26.124	0.459	0.459	0.000	0.000	0.000	0.000
149	A	316	GLY	0	0.008	0.004	27.251	0.484	0.484	0.000	0.000	0.000	0.000
150	A	317	ASN	0	-0.020	-0.005	25.049	-0.524	-0.524	0.000	0.000	0.000	0.000
151	A	318	PHE	0	0.015	-0.001	27.587	0.003	0.003	0.000	0.000	0.000	0.000
152	A	319	ARG	1	0.853	0.948	26.976	11.013	11.013	0.000	0.000	0.000	0.000
153	A	320	ASP	-1	-0.768	-0.859	30.170	-8.432	-8.432	0.000	0.000	0.000	0.000
154	A	321	ASP	-1	-0.755	-0.857	31.788	-9.051	-9.051	0.000	0.000	0.000	0.000
155	A	322	ALA	0	0.037	0.010	30.901	0.171	0.171	0.000	0.000	0.000	0.000
156	A	323	CYS	0	-0.109	-0.064	32.978	0.154	0.154	0.000	0.000	0.000	0.000
157	A	324	LEU	0	-0.059	-0.025	36.315	0.265	0.265	0.000	0.000	0.000	0.000
158	A	325	TYR	0	-0.065	-0.061	33.645	0.088	0.088	0.000	0.000	0.000	0.000
159	A	326	SER	0	-0.026	-0.002	35.346	0.102	0.102	0.000	0.000	0.000	0.000
160	A	327	PRO	0	0.022	-0.017	31.848	0.016	0.016	0.000	0.000	0.000	0.000
161	A	328	ALA	0	0.016	0.016	31.143	0.127	0.127	0.000	0.000	0.000	0.000
162	A	329	SER	0	0.021	0.008	32.376	0.046	0.046	0.000	0.000	0.000	0.000
163	A	330	ALA	0	-0.059	-0.028	35.123	0.295	0.295	0.000	0.000	0.000	0.000
164	A	331	PRO	0	0.035	0.027	34.539	-0.228	-0.228	0.000	0.000	0.000	0.000
165	A	332	GLU	-1	-0.878	-0.954	34.771	-8.248	-8.248	0.000	0.000	0.000	0.000
166	A	333	VAL	0	-0.041	-0.017	30.457	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	334	ILE	0	0.003	0.020	26.454	0.085	0.085	0.000	0.000	0.000	0.000
168	A	335	THR	0	-0.006	-0.010	27.852	-0.380	-0.380	0.000	0.000	0.000	0.000
169	A	336	VAL	0	-0.002	0.003	21.814	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	337	GLY	0	0.035	0.024	24.098	0.119	0.119	0.000	0.000	0.000	0.000
171	A	338	ALA	0	-0.004	-0.019	19.959	-0.572	-0.572	0.000	0.000	0.000	0.000
172	A	339	THR	0	0.028	0.007	17.935	0.536	0.536	0.000	0.000	0.000	0.000
173	A	340	ASN	0	0.005	-0.016	15.280	-1.050	-1.050	0.000	0.000	0.000	0.000
174	A	341	ALA	0	0.059	0.032	10.931	0.046	0.046	0.000	0.000	0.000	0.000
175	A	342	GLN	0	-0.067	-0.034	12.700	-1.734	-1.734	0.000	0.000	0.000	0.000
176	A	343	ASP	-1	-0.822	-0.886	15.600	-17.381	-17.381	0.000	0.000	0.000	0.000
177	A	344	GLN	0	0.011	-0.002	17.619	0.574	0.574	0.000	0.000	0.000	0.000
178	A	345	PRO	0	0.020	0.005	19.512	-0.584	-0.584	0.000	0.000	0.000	0.000
179	A	346	VAL	0	-0.011	0.016	18.608	0.173	0.173	0.000	0.000	0.000	0.000
180	A	347	THR	0	-0.043	-0.024	21.206	0.959	0.959	0.000	0.000	0.000	0.000
181	A	348	LEU	0	-0.030	-0.016	21.604	-0.488	-0.488	0.000	0.000	0.000	0.000
182	A	349	GLY	0	0.004	0.000	24.101	0.004	0.004	0.000	0.000	0.000	0.000
183	A	350	THR	0	-0.023	-0.005	27.114	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	351	LEU	0	0.003	0.018	29.155	0.124	0.124	0.000	0.000	0.000	0.000
185	A	352	GLY	0	0.053	0.007	25.261	-0.371	-0.371	0.000	0.000	0.000	0.000
186	A	353	THR	0	-0.032	-0.006	23.465	0.159	0.159	0.000	0.000	0.000	0.000
187	A	354	ASN	0	-0.004	0.001	25.503	0.251	0.251	0.000	0.000	0.000	0.000
188	A	355	PHE	0	0.006	0.001	27.271	-0.452	-0.452	0.000	0.000	0.000	0.000
189	A	356	GLY	0	0.089	0.047	29.591	0.230	0.230	0.000	0.000	0.000	0.000
190	A	357	ARG	1	0.977	0.979	31.686	7.947	7.947	0.000	0.000	0.000	0.000
191	A	358	CYS	0	-0.108	-0.060	33.351	0.230	0.230	0.000	0.000	0.000	0.000
192	A	359	VAL	0	-0.033	-0.004	26.589	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	360	ASP	-1	-0.805	-0.871	27.745	-10.120	-10.120	0.000	0.000	0.000	0.000
194	A	361	LEU	0	-0.013	-0.017	22.699	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	362	PHE	0	0.005	0.006	21.058	0.173	0.173	0.000	0.000	0.000	0.000
196	A	363	ALA	0	0.010	0.010	18.131	-0.356	-0.356	0.000	0.000	0.000	0.000
197	A	364	PRO	0	0.009	0.011	13.418	0.513	0.513	0.000	0.000	0.000	0.000
198	A	365	GLY	0	0.020	-0.004	15.592	0.240	0.240	0.000	0.000	0.000	0.000
199	A	366	GLU	-1	-0.870	-0.962	15.634	-15.342	-15.342	0.000	0.000	0.000	0.000
200	A	367	ASP	-1	-0.866	-0.903	10.750	-25.462	-25.462	0.000	0.000	0.000	0.000
201	A	368	ILE	0	-0.017	0.019	11.521	-1.827	-1.827	0.000	0.000	0.000	0.000
202	A	369	ILE	0	-0.005	-0.006	8.309	1.534	1.534	0.000	0.000	0.000	0.000
203	A	370	GLY	0	0.050	0.013	11.711	-0.164	-0.164	0.000	0.000	0.000	0.000
204	A	371	ALA	0	0.018	0.013	13.879	0.260	0.260	0.000	0.000	0.000	0.000
205	A	372	SER	0	-0.030	-0.036	16.615	0.624	0.624	0.000	0.000	0.000	0.000
206	A	373	SER	0	-0.049	-0.049	18.729	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	374	ASP	-1	-0.862	-0.906	20.420	-13.763	-13.763	0.000	0.000	0.000	0.000
208	A	375	CYS	0	-0.008	0.000	20.603	0.250	0.250	0.000	0.000	0.000	0.000
209	A	376	SER	0	0.007	0.003	20.353	-0.745	-0.745	0.000	0.000	0.000	0.000
210	A	377	THR	0	-0.016	-0.023	16.511	-0.488	-0.488	0.000	0.000	0.000	0.000
211	A	378	CYS	0	-0.040	-0.020	15.682	-1.195	-1.195	0.000	0.000	0.000	0.000
212	A	379	PHE	0	-0.006	0.001	12.415	-0.129	-0.129	0.000	0.000	0.000	0.000
213	A	380	VAL	0	-0.013	-0.005	14.348	0.414	0.414	0.000	0.000	0.000	0.000
214	A	381	SER	0	-0.032	-0.047	12.559	-0.454	-0.454	0.000	0.000	0.000	0.000
215	A	382	GLN	0	-0.018	-0.015	14.336	1.604	1.604	0.000	0.000	0.000	0.000
216	A	383	SER	0	0.029	0.012	16.456	-1.080	-1.080	0.000	0.000	0.000	0.000
217	A	384	GLY	0	0.007	-0.004	18.769	0.732	0.732	0.000	0.000	0.000	0.000
218	A	385	THR	0	-0.012	-0.034	20.606	-0.481	-0.481	0.000	0.000	0.000	0.000
219	A	386	SER	0	-0.011	0.002	22.247	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	387	GLN	0	0.036	0.011	17.061	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	388	ALA	0	0.013	0.037	18.253	-0.660	-0.660	0.000	0.000	0.000	0.000
222	A	389	ALA	0	0.036	0.005	19.602	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	390	ALA	0	0.008	-0.004	19.064	0.127	0.127	0.000	0.000	0.000	0.000
224	A	391	HIS	0	0.040	0.012	13.694	-1.701	-1.701	0.000	0.000	0.000	0.000
225	A	392	VAL	0	0.030	0.019	17.890	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	393	ALA	0	0.004	0.004	21.118	0.366	0.366	0.000	0.000	0.000	0.000
227	A	394	GLY	0	0.025	0.014	18.754	0.278	0.278	0.000	0.000	0.000	0.000
228	A	395	ILE	0	0.005	-0.003	17.363	0.098	0.098	0.000	0.000	0.000	0.000
229	A	396	ALA	0	-0.005	-0.003	20.195	0.406	0.406	0.000	0.000	0.000	0.000
230	A	397	ALA	0	-0.001	-0.015	21.996	0.425	0.425	0.000	0.000	0.000	0.000
231	A	398	MET	0	-0.024	-0.007	16.101	0.315	0.315	0.000	0.000	0.000	0.000
232	A	399	MET	0	-0.015	-0.004	21.286	0.548	0.548	0.000	0.000	0.000	0.000
233	A	400	LEU	0	0.001	-0.007	24.025	0.385	0.385	0.000	0.000	0.000	0.000
234	A	401	SER	0	-0.050	-0.021	22.954	0.565	0.565	0.000	0.000	0.000	0.000
235	A	402	ALA	0	-0.030	-0.004	23.729	0.178	0.178	0.000	0.000	0.000	0.000
236	A	403	GLU	-1	-0.836	-0.914	25.742	-10.902	-10.902	0.000	0.000	0.000	0.000
237	A	404	PRO	0	-0.012	-0.012	28.834	0.046	0.046	0.000	0.000	0.000	0.000
238	A	405	GLU	-1	-0.934	-0.982	30.700	-9.554	-9.554	0.000	0.000	0.000	0.000
239	A	406	LEU	0	-0.065	-0.008	28.255	0.243	0.243	0.000	0.000	0.000	0.000
240	A	407	THR	0	-0.051	-0.039	32.478	0.148	0.148	0.000	0.000	0.000	0.000
241	A	408	LEU	0	0.018	0.003	31.053	-0.250	-0.250	0.000	0.000	0.000	0.000
242	A	409	ALA	0	-0.016	-0.019	31.939	-0.223	-0.223	0.000	0.000	0.000	0.000
243	A	410	GLU	-1	-0.826	-0.901	32.030	-9.470	-9.470	0.000	0.000	0.000	0.000
244	A	411	LEU	0	0.021	0.023	26.501	-0.259	-0.259	0.000	0.000	0.000	0.000
245	A	412	ARG	1	0.791	0.859	27.589	9.550	9.550	0.000	0.000	0.000	0.000
246	A	413	GLN	0	-0.012	-0.003	28.581	-0.371	-0.371	0.000	0.000	0.000	0.000
247	A	414	ARG	1	0.836	0.914	25.842	10.621	10.621	0.000	0.000	0.000	0.000
248	A	415	LEU	0	0.012	0.006	22.597	-0.360	-0.360	0.000	0.000	0.000	0.000
249	A	416	ILE	0	0.001	0.001	24.262	-0.344	-0.344	0.000	0.000	0.000	0.000
250	A	417	HIS	0	-0.046	-0.017	26.233	0.177	0.177	0.000	0.000	0.000	0.000
251	A	418	PHE	0	0.011	-0.019	21.649	0.181	0.181	0.000	0.000	0.000	0.000
252	A	419	SER	0	-0.027	0.010	21.101	-0.562	-0.562	0.000	0.000	0.000	0.000
253	A	420	ALA	0	0.050	0.036	18.741	0.434	0.434	0.000	0.000	0.000	0.000
254	A	421	LYS	1	0.800	0.876	20.823	12.715	12.715	0.000	0.000	0.000	0.000
255	A	422	ASP	-1	-0.936	-0.961	23.501	-11.315	-11.315	0.000	0.000	0.000	0.000
256	A	423	VAL	0	-0.011	0.000	18.977	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	424	ILE	0	-0.044	-0.007	21.096	-0.358	-0.358	0.000	0.000	0.000	0.000
258	A	425	ASN	0	-0.014	-0.012	22.360	0.958	0.958	0.000	0.000	0.000	0.000
259	A	426	GLU	-1	-0.850	-0.932	24.320	-10.346	-10.346	0.000	0.000	0.000	0.000
260	A	427	ALA	0	-0.016	-0.014	27.496	0.382	0.382	0.000	0.000	0.000	0.000
261	A	428	TRP	0	-0.074	-0.035	24.777	0.412	0.412	0.000	0.000	0.000	0.000
262	A	429	PHE	0	0.009	0.008	25.374	0.104	0.104	0.000	0.000	0.000	0.000
263	A	430	PRO	0	0.003	-0.001	30.157	0.120	0.120	0.000	0.000	0.000	0.000
264	A	431	GLU	-1	-0.943	-0.973	33.922	-8.227	-8.227	0.000	0.000	0.000	0.000
265	A	432	ASP	-1	-0.909	-0.964	35.676	-8.301	-8.301	0.000	0.000	0.000	0.000
266	A	433	GLN	0	-0.012	-0.033	33.195	-0.137	-0.137	0.000	0.000	0.000	0.000
267	A	434	ARG	1	0.827	0.957	31.149	9.201	9.201	0.000	0.000	0.000	0.000
268	A	435	VAL	0	0.036	0.017	31.912	-0.169	-0.169	0.000	0.000	0.000	0.000
269	A	436	LEU	0	-0.053	-0.020	34.399	0.082	0.082	0.000	0.000	0.000	0.000
270	A	437	THR	0	-0.010	-0.018	27.882	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	438	PRO	0	-0.019	0.008	27.147	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	439	ASN	0	0.019	-0.003	24.580	-0.947	-0.947	0.000	0.000	0.000	0.000
273	A	440	LEU	0	0.002	-0.004	23.689	-0.073	-0.073	0.000	0.000	0.000	0.000
274	A	441	VAL	0	-0.023	-0.019	17.065	0.004	0.004	0.000	0.000	0.000	0.000
275	A	442	ALA	0	-0.016	-0.023	18.845	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	443	ALA	0	-0.002	-0.005	17.144	-1.003	-1.003	0.000	0.000	0.000	0.000
277	A	444	LEU	0	-0.050	-0.024	14.918	0.981	0.981	0.000	0.000	0.000	0.000
278	A	445	PRO	-1	-0.919	-0.950	18.411	-15.980	-15.980	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:153:SER)