FMO DATABASE

FMODB ID: 9LJ42

Calculation Name: 2C0Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C0Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L9E5

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2154487.522749
FMO2-HF: Nuclear repulsion	2078446.258301
FMO2-HF: Total energy	-76041.264448
FMO2-MP2: Total energy	-76263.617145

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:-8:SER)

Summations of interaction energy for fragment #1(A:-8: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.
-59.327	-56.96	6.276	-4.203	-4.44	-0.039

Interaction energy analysis for fragmet #1(A:-8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.909

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	-6	LEU	0	0.009	0.001	1.988	-21.154	-19.430	5.322	-3.669	-3.377	-0.034
4	A	-5	VAL	0	0.013	0.007	2.333	-0.536	0.089	0.955	-0.527	-1.053	-0.005
5	A	-4	PRO	0	0.016	0.024	4.928	2.821	2.839	-0.001	-0.007	-0.010	0.000
6	A	-3	ARG	1	0.951	0.970	8.783	17.642	17.642	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	0.028	0.029	11.360	0.701	0.701	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.097	-0.068	13.127	0.312	0.312	0.000	0.000	0.000	0.000
9	A	0	HIS	0	0.064	0.038	16.884	0.013	0.013	0.000	0.000	0.000	0.000
10	A	1	MET	0	0.028	0.031	20.365	0.250	0.250	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.878	0.936	22.495	12.811	12.811	0.000	0.000	0.000	0.000
12	A	3	LEU	0	0.060	0.047	24.725	-0.318	-0.318	0.000	0.000	0.000	0.000
13	A	4	ARG	1	0.868	0.924	27.044	10.371	10.371	0.000	0.000	0.000	0.000
14	A	5	PRO	0	0.031	0.040	29.249	-0.196	-0.196	0.000	0.000	0.000	0.000
15	A	6	LEU	0	-0.038	-0.023	27.843	-0.228	-0.228	0.000	0.000	0.000	0.000
16	A	7	GLY	0	-0.011	-0.009	31.859	0.248	0.248	0.000	0.000	0.000	0.000
17	A	8	ILE	0	-0.014	0.004	34.580	0.291	0.291	0.000	0.000	0.000	0.000
18	A	9	GLU	-1	-0.812	-0.876	35.905	-7.599	-7.599	0.000	0.000	0.000	0.000
19	A	10	GLY	0	0.037	0.017	36.839	0.088	0.088	0.000	0.000	0.000	0.000
20	A	11	VAL	0	0.000	0.016	31.242	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	12	TRP	0	0.002	-0.007	30.026	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	13	GLU	-1	-0.793	-0.869	22.919	-13.242	-13.242	0.000	0.000	0.000	0.000
23	A	14	ILE	0	-0.029	-0.022	23.429	0.191	0.191	0.000	0.000	0.000	0.000
24	A	15	THR	0	-0.068	-0.039	19.095	-0.643	-0.643	0.000	0.000	0.000	0.000
25	A	16	PRO	0	0.089	0.039	17.252	0.597	0.597	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.952	-0.960	18.514	-14.603	-14.603	0.000	0.000	0.000	0.000
27	A	18	GLN	0	-0.029	-0.028	12.650	-0.317	-0.317	0.000	0.000	0.000	0.000
28	A	19	ARG	1	0.972	0.980	12.502	17.855	17.855	0.000	0.000	0.000	0.000
29	A	20	ALA	0	0.029	0.009	7.426	-0.238	-0.238	0.000	0.000	0.000	0.000
30	A	21	ASP	-1	-0.818	-0.888	8.440	-25.063	-25.063	0.000	0.000	0.000	0.000
31	A	22	PRO	0	-0.030	-0.038	5.613	-2.520	-2.520	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.843	0.915	6.424	22.149	22.149	0.000	0.000	0.000	0.000
33	A	24	GLY	0	0.000	0.010	8.211	1.127	1.127	0.000	0.000	0.000	0.000
34	A	25	VAL	0	-0.018	-0.014	8.630	-1.103	-1.103	0.000	0.000	0.000	0.000
35	A	26	PHE	0	-0.042	-0.016	10.908	1.057	1.057	0.000	0.000	0.000	0.000
36	A	27	LEU	0	-0.012	-0.023	14.454	-0.481	-0.481	0.000	0.000	0.000	0.000
37	A	28	ASP	-1	-0.854	-0.897	16.929	-13.699	-13.699	0.000	0.000	0.000	0.000
38	A	29	TRP	0	0.010	-0.024	19.955	0.184	0.184	0.000	0.000	0.000	0.000
39	A	30	TYR	0	0.036	0.024	21.611	0.503	0.503	0.000	0.000	0.000	0.000
40	A	31	HIS	0	0.003	0.001	25.298	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	32	VAL	0	0.023	0.015	27.340	0.145	0.145	0.000	0.000	0.000	0.000
42	A	33	ASP	-1	-0.850	-0.924	31.151	-9.300	-9.300	0.000	0.000	0.000	0.000
43	A	34	ARG	1	0.833	0.903	25.433	11.317	11.317	0.000	0.000	0.000	0.000
44	A	35	PHE	0	0.015	0.006	29.832	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	36	ALA	0	-0.017	-0.011	31.272	0.194	0.194	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.929	-0.962	33.718	-8.199	-8.199	0.000	0.000	0.000	0.000
47	A	38	ALA	0	-0.089	-0.032	31.975	0.104	0.104	0.000	0.000	0.000	0.000
48	A	39	ILE	0	-0.046	-0.027	31.925	0.124	0.124	0.000	0.000	0.000	0.000
49	A	40	GLY	0	0.029	0.033	35.718	0.225	0.225	0.000	0.000	0.000	0.000
50	A	41	ARG	1	0.832	0.897	36.355	8.455	8.455	0.000	0.000	0.000	0.000
51	A	42	PRO	0	0.032	0.004	34.926	-0.246	-0.246	0.000	0.000	0.000	0.000
52	A	43	LEU	0	-0.024	0.000	30.663	0.206	0.206	0.000	0.000	0.000	0.000
53	A	44	ARG	1	0.864	0.925	34.307	7.713	7.713	0.000	0.000	0.000	0.000
54	A	45	LEU	0	0.001	0.000	31.685	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.030	-0.005	35.025	0.174	0.174	0.000	0.000	0.000	0.000
56	A	47	GLN	0	0.004	-0.015	34.687	0.319	0.319	0.000	0.000	0.000	0.000
57	A	48	ALA	0	0.018	0.015	29.633	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	49	ASN	0	-0.021	0.001	29.905	0.344	0.344	0.000	0.000	0.000	0.000
59	A	50	LEU	0	0.039	0.011	24.107	-0.396	-0.396	0.000	0.000	0.000	0.000
60	A	51	SER	0	0.029	0.018	26.540	0.543	0.543	0.000	0.000	0.000	0.000
61	A	52	VAL	0	-0.009	0.007	24.106	-0.476	-0.476	0.000	0.000	0.000	0.000
62	A	53	SER	0	-0.030	-0.022	25.257	0.695	0.695	0.000	0.000	0.000	0.000
63	A	54	VAL	0	0.053	0.030	24.927	-0.574	-0.574	0.000	0.000	0.000	0.000
64	A	55	ARG	1	0.833	0.885	18.920	15.248	15.248	0.000	0.000	0.000	0.000
65	A	56	GLY	0	-0.006	0.002	25.322	0.375	0.375	0.000	0.000	0.000	0.000
66	A	57	VAL	0	-0.012	0.007	28.108	0.443	0.443	0.000	0.000	0.000	0.000
67	A	58	VAL	0	-0.018	-0.011	29.027	-0.360	-0.360	0.000	0.000	0.000	0.000
68	A	59	ARG	1	0.804	0.909	31.315	9.952	9.952	0.000	0.000	0.000	0.000
69	A	60	GLY	0	-0.008	-0.004	32.684	-0.264	-0.264	0.000	0.000	0.000	0.000
70	A	61	ILE	0	0.003	0.019	35.064	0.045	0.045	0.000	0.000	0.000	0.000
71	A	62	HIS	0	-0.033	-0.042	36.307	0.053	0.053	0.000	0.000	0.000	0.000
72	A	63	PHE	0	0.027	0.018	37.377	-0.247	-0.247	0.000	0.000	0.000	0.000
73	A	64	VAL	0	-0.009	-0.006	39.634	0.066	0.066	0.000	0.000	0.000	0.000
74	A	65	ASP	-1	-0.790	-0.871	42.011	-6.886	-6.886	0.000	0.000	0.000	0.000
75	A	66	VAL	0	-0.004	0.000	43.647	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	67	PRO	0	-0.003	-0.002	46.373	0.106	0.106	0.000	0.000	0.000	0.000
77	A	68	PRO	0	-0.015	-0.013	44.713	0.062	0.062	0.000	0.000	0.000	0.000
78	A	69	GLY	0	0.033	0.010	43.019	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	70	GLN	0	-0.055	-0.021	36.864	-0.245	-0.245	0.000	0.000	0.000	0.000
80	A	71	ALA	0	0.015	0.031	35.847	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	72	LYS	1	0.879	0.912	31.934	9.212	9.212	0.000	0.000	0.000	0.000
82	A	73	TYR	0	-0.030	-0.033	25.087	0.114	0.114	0.000	0.000	0.000	0.000
83	A	74	VAL	0	0.007	0.013	26.042	-0.139	-0.139	0.000	0.000	0.000	0.000
84	A	75	THR	0	0.007	-0.017	21.115	-0.424	-0.424	0.000	0.000	0.000	0.000
85	A	76	CYS	0	-0.037	0.003	19.650	0.088	0.088	0.000	0.000	0.000	0.000
86	A	77	VAL	0	-0.009	-0.006	18.090	-0.747	-0.747	0.000	0.000	0.000	0.000
87	A	78	ARG	1	0.955	0.965	16.312	15.653	15.653	0.000	0.000	0.000	0.000
88	A	79	GLY	0	0.015	0.012	16.008	1.113	1.113	0.000	0.000	0.000	0.000
89	A	80	ALA	0	-0.012	-0.032	17.063	-0.479	-0.479	0.000	0.000	0.000	0.000
90	A	81	VAL	0	0.017	0.007	19.031	0.402	0.402	0.000	0.000	0.000	0.000
91	A	82	PHE	0	0.003	0.000	22.375	-0.506	-0.506	0.000	0.000	0.000	0.000
92	A	83	ASP	-1	-0.834	-0.918	25.031	-10.934	-10.934	0.000	0.000	0.000	0.000
93	A	84	VAL	0	0.015	0.008	26.976	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	85	VAL	0	-0.008	0.011	30.499	0.179	0.179	0.000	0.000	0.000	0.000
95	A	86	VAL	0	0.070	0.010	33.097	0.019	0.019	0.000	0.000	0.000	0.000
96	A	87	ASP	-1	-0.725	-0.796	36.717	-7.627	-7.627	0.000	0.000	0.000	0.000
97	A	88	LEU	0	0.005	0.005	39.632	0.166	0.166	0.000	0.000	0.000	0.000
98	A	89	ARG	1	0.801	0.877	39.643	7.982	7.982	0.000	0.000	0.000	0.000
99	A	90	VAL	0	0.049	0.006	44.556	0.036	0.036	0.000	0.000	0.000	0.000
100	A	91	GLY	0	-0.024	-0.017	47.830	0.092	0.092	0.000	0.000	0.000	0.000
101	A	92	SER	0	-0.014	-0.018	42.193	0.063	0.063	0.000	0.000	0.000	0.000
102	A	93	PRO	0	-0.034	-0.021	43.474	0.037	0.037	0.000	0.000	0.000	0.000
103	A	94	THR	0	-0.024	-0.027	38.906	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	95	TYR	0	-0.015	-0.009	40.992	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	96	GLY	0	-0.001	0.000	42.046	0.076	0.076	0.000	0.000	0.000	0.000
106	A	97	CYS	0	-0.045	-0.007	37.958	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	98	TRP	0	-0.026	-0.015	30.545	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	99	GLU	-1	-0.846	-0.930	30.189	-9.780	-9.780	0.000	0.000	0.000	0.000
109	A	100	GLY	0	0.024	0.011	28.697	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	101	THR	0	-0.028	-0.011	23.644	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	102	ARG	1	0.851	0.913	16.120	16.680	16.680	0.000	0.000	0.000	0.000
112	A	103	LEU	0	0.000	0.018	20.565	-0.415	-0.415	0.000	0.000	0.000	0.000
113	A	104	ASP	-1	-0.762	-0.882	15.731	-18.896	-18.896	0.000	0.000	0.000	0.000
114	A	105	ASP	-1	-0.856	-0.906	13.534	-22.413	-22.413	0.000	0.000	0.000	0.000
115	A	106	VAL	0	-0.025	-0.014	10.127	-2.014	-2.014	0.000	0.000	0.000	0.000
116	A	107	SER	0	-0.097	-0.084	12.431	-0.153	-0.153	0.000	0.000	0.000	0.000
117	A	108	ARG	1	0.811	0.911	12.699	21.769	21.769	0.000	0.000	0.000	0.000
118	A	109	ARG	1	0.874	0.931	17.008	15.147	15.147	0.000	0.000	0.000	0.000
119	A	110	ALA	0	0.008	0.015	20.341	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	111	VAL	0	0.030	0.017	23.635	0.064	0.064	0.000	0.000	0.000	0.000
121	A	112	TYR	0	0.008	0.000	27.182	0.041	0.041	0.000	0.000	0.000	0.000
122	A	113	LEU	0	0.008	0.003	30.432	0.036	0.036	0.000	0.000	0.000	0.000
123	A	114	SER	0	0.004	-0.023	33.616	0.067	0.067	0.000	0.000	0.000	0.000
124	A	115	GLU	-1	-0.814	-0.909	37.080	-8.039	-8.039	0.000	0.000	0.000	0.000
125	A	116	GLY	0	0.051	0.010	40.177	0.097	0.097	0.000	0.000	0.000	0.000
126	A	117	ILE	0	-0.095	-0.026	35.182	0.039	0.039	0.000	0.000	0.000	0.000
127	A	118	GLY	0	-0.008	0.005	37.649	0.006	0.006	0.000	0.000	0.000	0.000
128	A	119	HIS	0	-0.016	-0.035	29.094	0.075	0.075	0.000	0.000	0.000	0.000
129	A	120	GLY	0	0.049	0.007	32.394	0.250	0.250	0.000	0.000	0.000	0.000
130	A	121	PHE	0	-0.072	-0.024	26.901	-0.312	-0.312	0.000	0.000	0.000	0.000
131	A	122	CYS	0	0.042	0.037	26.432	0.335	0.335	0.000	0.000	0.000	0.000
132	A	123	ALA	0	-0.029	0.003	24.175	-0.543	-0.543	0.000	0.000	0.000	0.000
133	A	124	ILE	0	0.002	-0.001	19.666	0.061	0.061	0.000	0.000	0.000	0.000
134	A	125	SER	0	-0.074	-0.065	18.006	-0.297	-0.297	0.000	0.000	0.000	0.000
135	A	126	ASP	-1	-0.849	-0.927	19.781	-14.863	-14.863	0.000	0.000	0.000	0.000
136	A	127	GLU	-1	-0.897	-0.942	20.655	-12.891	-12.891	0.000	0.000	0.000	0.000
137	A	128	ALA	0	-0.017	0.034	20.184	-1.061	-1.061	0.000	0.000	0.000	0.000
138	A	129	THR	0	-0.034	-0.036	20.885	0.447	0.447	0.000	0.000	0.000	0.000
139	A	130	LEU	0	0.021	0.032	21.531	-0.702	-0.702	0.000	0.000	0.000	0.000
140	A	131	CYS	0	-0.052	-0.026	23.528	0.369	0.369	0.000	0.000	0.000	0.000
141	A	132	TYR	0	0.030	-0.002	25.198	0.028	0.028	0.000	0.000	0.000	0.000
142	A	133	LEU	0	-0.030	-0.007	27.607	0.110	0.110	0.000	0.000	0.000	0.000
143	A	134	SER	0	0.039	0.020	30.598	0.030	0.030	0.000	0.000	0.000	0.000
144	A	135	SER	0	0.046	0.031	34.258	0.090	0.090	0.000	0.000	0.000	0.000
145	A	136	GLY	0	0.033	0.014	37.222	0.265	0.265	0.000	0.000	0.000	0.000
146	A	137	THR	0	-0.007	-0.011	38.126	-0.210	-0.210	0.000	0.000	0.000	0.000
147	A	138	TYR	0	-0.038	-0.022	38.467	0.073	0.073	0.000	0.000	0.000	0.000
148	A	139	ASP	-1	-0.794	-0.897	40.168	-6.807	-6.807	0.000	0.000	0.000	0.000
149	A	140	PRO	0	-0.052	-0.015	43.827	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	141	ALA	0	-0.027	-0.009	45.168	0.082	0.082	0.000	0.000	0.000	0.000
151	A	142	THR	0	-0.028	-0.030	45.037	0.003	0.003	0.000	0.000	0.000	0.000
152	A	143	GLU	-1	-0.883	-0.912	38.592	-8.444	-8.444	0.000	0.000	0.000	0.000
153	A	144	HIS	1	0.817	0.889	42.485	7.027	7.027	0.000	0.000	0.000	0.000
154	A	145	GLY	0	-0.003	-0.033	41.245	-0.260	-0.260	0.000	0.000	0.000	0.000
155	A	146	VAL	0	-0.007	0.017	40.551	0.205	0.205	0.000	0.000	0.000	0.000
156	A	147	HIS	0	0.027	0.017	40.075	-0.387	-0.387	0.000	0.000	0.000	0.000
157	A	148	PRO	0	-0.011	-0.002	35.399	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	149	LEU	0	-0.063	-0.033	35.715	-0.237	-0.237	0.000	0.000	0.000	0.000
159	A	150	ASP	-1	-0.723	-0.853	38.769	-7.150	-7.150	0.000	0.000	0.000	0.000
160	A	151	PRO	0	-0.035	-0.019	40.601	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	152	GLU	-1	-0.921	-0.970	43.030	-6.749	-6.749	0.000	0.000	0.000	0.000
162	A	153	LEU	0	-0.061	-0.026	38.156	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	154	ALA	0	-0.033	-0.023	38.169	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	155	ILE	0	-0.012	0.002	32.423	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	156	ASP	-1	-0.892	-0.939	31.260	-9.279	-9.279	0.000	0.000	0.000	0.000
166	A	157	TRP	0	-0.043	-0.042	29.557	-0.705	-0.705	0.000	0.000	0.000	0.000
167	A	158	PRO	0	-0.047	-0.019	25.204	0.052	0.052	0.000	0.000	0.000	0.000
168	A	159	THR	0	-0.061	-0.052	26.691	-0.392	-0.392	0.000	0.000	0.000	0.000
169	A	160	GLY	0	0.021	0.023	29.354	0.271	0.271	0.000	0.000	0.000	0.000
170	A	161	THR	0	-0.055	-0.032	31.714	0.311	0.311	0.000	0.000	0.000	0.000
171	A	162	PRO	0	0.011	0.014	32.157	-0.293	-0.293	0.000	0.000	0.000	0.000
172	A	163	LEU	0	-0.024	-0.019	30.743	0.314	0.314	0.000	0.000	0.000	0.000
173	A	164	LEU	0	0.059	0.035	33.414	-0.213	-0.213	0.000	0.000	0.000	0.000
174	A	165	SER	0	-0.049	-0.027	36.136	0.186	0.186	0.000	0.000	0.000	0.000
175	A	166	PRO	0	0.051	0.000	37.669	0.066	0.066	0.000	0.000	0.000	0.000
176	A	167	ARG	1	0.824	0.908	38.977	8.243	8.243	0.000	0.000	0.000	0.000
177	A	168	ASP	-1	-0.757	-0.871	36.510	-8.584	-8.584	0.000	0.000	0.000	0.000
178	A	169	GLN	0	-0.120	-0.066	39.023	0.178	0.178	0.000	0.000	0.000	0.000
179	A	170	ASP	-1	-0.907	-0.954	41.734	-6.990	-6.990	0.000	0.000	0.000	0.000
180	A	171	ALA	0	-0.060	-0.017	42.257	0.144	0.144	0.000	0.000	0.000	0.000
181	A	172	LEU	0	0.019	0.012	44.231	0.050	0.050	0.000	0.000	0.000	0.000
182	A	173	LEU	0	0.013	-0.005	44.526	-0.233	-0.233	0.000	0.000	0.000	0.000
183	A	174	LEU	0	-0.033	-0.015	42.774	0.075	0.075	0.000	0.000	0.000	0.000
184	A	175	ALA	0	0.023	0.006	45.375	0.110	0.110	0.000	0.000	0.000	0.000
185	A	176	GLU	-1	-0.874	-0.931	48.742	-6.396	-6.396	0.000	0.000	0.000	0.000
186	A	177	ALA	0	0.014	0.001	46.737	0.106	0.106	0.000	0.000	0.000	0.000
187	A	178	ARG	1	0.900	0.953	48.656	6.383	6.383	0.000	0.000	0.000	0.000
188	A	179	ASP	-1	-0.979	-0.981	50.132	-5.655	-5.655	0.000	0.000	0.000	0.000
189	A	180	ALA	0	-0.028	-0.013	52.019	0.113	0.113	0.000	0.000	0.000	0.000
190	A	181	GLY	0	-0.032	-0.015	52.896	0.033	0.033	0.000	0.000	0.000	0.000
191	A	182	LEU	0	-0.057	-0.030	48.969	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	183	LEU	0	-0.037	-0.006	44.717	-0.180	-0.180	0.000	0.000	0.000	0.000
193	A	184	PRO	0	-0.005	0.002	43.610	0.131	0.131	0.000	0.000	0.000	0.000
194	A	185	THR	0	-0.008	-0.013	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	186	TYR	0	-0.042	-0.061	43.542	0.004	0.004	0.000	0.000	0.000	0.000
196	A	187	ALA	0	0.036	0.013	46.942	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	188	THR	0	-0.068	-0.019	48.608	0.063	0.063	0.000	0.000	0.000	0.000
198	A	189	CYS	0	-0.092	-0.053	43.406	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	190	GLN	-1	-0.963	-0.944	44.127	-6.779	-6.779	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:SER)