FMO DATABASE

FMODB ID: 878GY

Calculation Name: 2MZV-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AUC9

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	-1980827.406305
FMO2-HF: Nuclear repulsion	1903303.376544
FMO2-HF: Total energy	-77524.029761
FMO2-MP2: Total energy	-77753.556887

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:1:MET)

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

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.
-126.022	-121.327	13.523	-10.185	-8.03	-0.093

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / q_NPA : 0.873

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	3	THR	0	-0.018	-0.016	3.810	5.336	6.831	-0.027	-0.635	-0.833	-0.002
79	A	79	ASP	-1	-0.788	-0.879	2.104	-87.012	-85.216	7.031	-4.798	-4.028	-0.046
80	A	80	PHE	0	-0.007	0.003	2.158	-29.908	-28.554	6.520	-4.746	-3.127	-0.045
81	A	81	LYS	1	0.916	0.957	5.042	42.285	42.335	-0.001	-0.006	-0.042	0.000
4	A	4	LEU	0	-0.032	-0.005	6.480	0.702	0.702	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.025	0.010	10.307	-0.215	-0.215	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.020	0.015	13.576	0.644	0.644	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.093	-0.032	17.257	-0.169	-0.169	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.021	0.021	20.090	0.609	0.609	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.905	-0.943	20.993	-13.311	-13.311	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.012	20.290	-0.406	-0.406	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.017	-0.005	22.431	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.014	-0.013	19.766	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.004	0.012	19.357	0.160	0.160	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.048	0.034	14.388	0.061	0.061	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.826	-0.912	13.884	-19.068	-19.068	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.037	-0.050	14.892	-0.751	-0.751	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.035	0.014	16.341	0.303	0.303	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.028	-0.017	14.197	0.276	0.276	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.039	-0.022	10.058	-0.488	-0.488	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.036	0.022	13.862	0.066	0.066	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.953	0.968	17.056	14.940	14.940	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.009	-0.005	11.098	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.012	-0.002	15.167	0.195	0.195	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.003	-0.002	16.620	0.417	0.417	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.925	-0.953	17.533	-15.784	-15.784	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.020	-0.022	15.231	0.752	0.752	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.040	0.000	17.938	0.194	0.194	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.027	21.185	0.919	0.919	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.013	0.005	19.624	0.723	0.723	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.746	0.879	20.319	14.218	14.218	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.886	-0.937	23.690	-12.142	-12.142	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.032	-0.018	24.867	0.463	0.463	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.043	0.004	26.662	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.070	-0.018	28.031	0.332	0.332	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.004	0.003	25.189	0.200	0.200	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.921	-0.950	25.621	-11.305	-11.305	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.064	-0.037	20.512	0.154	0.154	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.035	-0.004	24.879	0.114	0.114	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.935	0.956	25.661	11.069	11.069	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.003	0.000	20.839	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.009	0.035	23.822	0.330	0.330	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.868	-0.929	23.322	-11.873	-11.873	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.054	-0.033	17.958	-0.583	-0.583	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.846	0.920	19.235	13.625	13.625	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.866	-0.931	14.194	-22.754	-22.754	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.007	-0.029	16.371	1.830	1.830	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.010	0.021	15.019	-1.377	-1.377	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.009	-0.008	15.257	1.214	1.214	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.042	-0.020	14.924	-0.949	-0.949	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.007	-0.004	11.833	-0.964	-0.964	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.042	-0.018	9.942	-0.339	-0.339	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.037	-0.011	12.158	-0.388	-0.388	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.015	0.003	12.199	1.023	1.023	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.072	-0.048	14.392	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.015	0.021	15.720	0.363	0.363	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.000	0.007	19.116	0.350	0.350	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	-0.008	21.123	-0.194	-0.194	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.882	-0.950	24.013	-10.970	-10.970	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.001	-0.011	24.962	-0.282	-0.282	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.032	-0.020	27.661	0.499	0.499	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.884	-0.934	29.899	-10.429	-10.429	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.030	0.010	31.454	0.368	0.368	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.019	0.016	33.793	0.297	0.297	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.886	0.929	34.688	8.805	8.805	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.959	0.989	32.362	8.737	8.737	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.834	0.913	30.541	10.216	10.216	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.043	0.046	27.888	-0.260	-0.260	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.005	-0.010	19.951	0.257	0.257	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.808	-0.910	22.413	-13.163	-13.163	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.008	-0.015	17.705	0.090	0.090	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.939	0.985	17.139	13.907	13.907	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.013	-0.012	10.875	-0.398	-0.398	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.074	0.036	12.384	0.175	0.175	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.024	-0.018	6.273	-2.544	-2.544	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.963	0.981	7.210	30.796	30.796	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.064	0.027	6.175	-4.476	-4.476	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.015	-0.001	6.054	-3.348	-3.348	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.015	-0.026	6.465	-0.304	-0.304	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.014	-0.011	6.873	-0.826	-0.826	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.008	0.012	10.379	0.545	0.545	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.033	-0.001	13.541	0.985	0.985	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.734	-0.864	16.601	-12.935	-12.935	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.021	-0.017	19.270	-0.515	-0.515	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.828	0.926	21.653	12.969	12.969	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.029	0.023	25.257	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.027	0.011	26.917	0.230	0.230	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.914	0.931	29.494	9.227	9.227	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.906	-0.951	30.716	-9.959	-9.959	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.017	-0.007	31.106	0.373	0.373	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.048	0.029	28.453	-0.311	-0.311	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.002	0.003	27.370	-0.435	-0.435	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.039	0.011	24.723	0.185	0.185	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.063	-0.051	29.465	0.367	0.367	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.042	-0.009	32.629	0.316	0.316	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.013	0.000	33.263	0.371	0.371	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.901	-0.942	31.872	-10.290	-10.290	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.044	-0.029	28.244	0.085	0.085	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.016	0.011	27.203	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.056	-0.038	23.380	-0.428	-0.428	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.837	0.903	24.798	11.017	11.017	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.033	0.022	23.332	-0.516	-0.516	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.897	-0.936	25.288	-10.488	-10.488	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.843	-0.900	23.532	-12.962	-12.962	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.039	-0.021	26.782	-0.212	-0.212	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.002	-0.005	22.295	-0.505	-0.505	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.010	-0.011	24.177	0.411	0.411	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.035	0.011	22.403	-0.601	-0.601	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.029	-0.014	23.322	-0.231	-0.231	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.919	0.968	18.917	14.207	14.207	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.029	0.012	19.015	0.501	0.501	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.042	-0.022	21.159	-0.302	-0.302	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.030	0.028	19.539	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.015	-0.001	21.086	0.663	0.663	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.041	-0.030	23.416	0.039	0.039	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.841	-0.920	22.490	-13.712	-13.712	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.010	0.015	24.950	0.479	0.479	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.047	0.011	25.345	0.383	0.383	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.019	-0.010	25.151	0.291	0.291	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.005	-0.011	28.192	0.292	0.292	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.871	-0.925	30.585	-9.194	-9.194	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.005	0.006	30.768	0.319	0.319	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.006	0.000	31.405	0.295	0.295	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.849	0.901	33.294	9.029	9.029	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.024	0.015	35.914	0.422	0.422	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.048	0.043	35.496	0.279	0.279	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.052	-0.008	35.497	0.220	0.220	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.901	0.950	38.966	7.744	7.744	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.029	-0.036	40.499	0.241	0.241	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.015	-0.018	37.785	0.158	0.158	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.046	-0.014	42.212	0.059	0.059	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.829	-0.909	44.701	-6.925	-6.925	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.864	0.938	43.491	7.098	7.098	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.067	-0.028	46.659	0.136	0.136	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.022	-0.024	49.392	0.229	0.229	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.019	0.014	50.073	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.044	-0.010	47.753	0.095	0.095	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.048	0.013	45.132	-0.135	-0.135	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.064	-0.010	45.081	0.044	0.044	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.016	-0.011	40.891	0.118	0.118	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.848	-0.919	38.804	-7.925	-7.925	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.043	-0.023	31.522	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.042	-0.006	35.488	0.095	0.095	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.817	-0.915	30.994	-9.477	-9.477	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.018	0.004	27.111	0.164	0.164	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.064	-0.028	26.728	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.011	-0.015	24.009	-0.859	-0.859	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.041	0.015	24.333	0.582	0.582	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.019	-0.016	23.783	-0.663	-0.663	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.025	0.022	24.423	0.550	0.550	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.853	-0.925	25.170	-11.084	-11.084	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.027	0.002	26.268	0.286	0.286	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.016	-0.008	28.778	0.038	0.038	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.903	-0.961	32.279	-9.056	-9.056	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.070	-0.032	34.545	0.085	0.085	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.023	0.000	33.949	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.007	0.001	29.299	-0.209	-0.209	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.843	0.906	30.412	10.319	10.319	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.001	-0.017	26.398	-0.467	-0.467	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.882	-0.916	29.048	-9.646	-9.646	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.076	-0.043	28.348	-0.604	-0.604	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.014	0.006	29.223	0.330	0.330	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.024	-0.005	29.713	-0.370	-0.370	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.838	0.921	32.190	9.381	9.381	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.001	0.000	34.910	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.914	0.961	36.237	8.611	8.611	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.976	0.968	40.920	6.683	6.683	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.003	0.000	44.764	0.039	0.039	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.019	0.013	43.829	0.085	0.085	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.906	0.987	41.798	7.255	7.255	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.952	-1.010	37.238	-8.496	-8.496	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.853	-0.926	38.939	-7.582	-7.582	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.927	0.970	30.556	9.784	9.784	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.018	-0.008	35.293	0.216	0.216	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.944	0.980	31.761	9.330	9.330	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.009	-0.009	32.671	0.318	0.318	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.833	-0.906	33.287	-9.067	-9.067	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.020	-0.019	33.270	0.354	0.354	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.003	-0.002	33.714	-0.181	-0.181	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.943	0.975	30.651	10.067	10.067	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.046	0.047	33.841	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.008	-0.008	34.173	-0.294	-0.294	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.891	-0.944	36.409	-8.042	-8.042	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.925	-0.949	39.584	-7.398	-7.398	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.044	-0.022	41.315	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.036	-0.019	37.681	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.024	-0.021	31.884	-0.294	-0.294	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.010	-0.011	37.463	0.093	0.093	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.034	-0.014	37.765	-0.152	-0.152	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.872	0.956	37.392	8.297	8.297	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.899	0.946	36.866	8.752	8.752	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.019	-0.006	38.411	-0.227	-0.227	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.859	-0.930	37.588	-7.935	-7.935	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.048	-0.039	38.412	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.903	-0.967	33.557	-9.501	-9.501	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.037	-0.028	36.900	-0.205	-0.205	0.000	0.000	0.000	0.000
199	A	199	SER	-1	-0.927	-0.935	37.566	-7.964	-7.964	0.000	0.000	0.000	0.000

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