FMO DATABASE

FMODB ID: VY291

Calculation Name: 1MZP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MZP

Chain ID: A

ChEMBL ID:

UniProt ID: P35024

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2534453.55295
FMO2-HF: Nuclear repulsion	2449826.453861
FMO2-HF: Total energy	-84627.09909
FMO2-MP2: Total energy	-84877.035188

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.
-18.467	-13.197	25.679	-16.219	-14.729	-0.191

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 : 0.733 / q_NPA : 0.856

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	ALA	0	-0.011	-0.002	3.183	9.458	11.967	0.025	-1.048	-1.485	0.000
4	A	4	ASP	-1	-0.779	-0.847	2.725	-46.446	-43.570	1.071	-1.556	-2.390	-0.020
5	A	5	LYS	1	0.959	0.968	4.157	25.408	25.463	0.001	-0.020	-0.037	0.000
187	A	187	LEU	0	-0.028	-0.009	4.567	0.294	0.377	-0.001	-0.008	-0.074	0.000
191	A	191	GLU	-1	-0.811	-0.905	2.073	-110.459	-109.651	12.247	-7.032	-6.023	-0.087
197	A	197	GLU	-1	-0.860	-0.932	1.755	-112.397	-113.658	12.336	-6.539	-4.536	-0.084
217	A	217	ARG	0	0.076	0.044	4.452	5.564	5.764	0.000	-0.016	-0.184	0.000
6	A	6	GLU	-1	-0.852	-0.922	7.589	-21.282	-21.282	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.014	-0.036	5.473	1.788	1.788	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.042	-0.030	7.267	1.935	1.935	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.003	-0.010	9.570	2.101	2.101	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.858	-0.906	11.723	-17.556	-17.556	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.021	0.006	12.044	1.236	1.236	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.014	-0.023	12.629	1.248	1.248	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.881	0.938	15.409	16.655	16.655	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.001	0.018	16.929	0.845	0.845	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.025	-0.006	17.445	0.778	0.778	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.006	-0.010	19.184	0.539	0.539	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.025	-0.015	21.408	0.774	0.774	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.025	-0.012	23.382	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.886	-0.921	24.690	-10.551	-10.551	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.049	-0.034	20.896	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.050	-0.002	23.586	0.072	0.072	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.035	0.020	25.469	0.307	0.307	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.968	0.988	28.988	9.123	9.123	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.896	0.944	29.070	10.573	10.573	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.016	-0.007	32.186	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.027	-0.012	28.513	0.151	0.151	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.020	0.020	27.019	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.064	-0.050	25.668	-0.163	-0.163	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.030	-0.034	22.434	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.025	0.014	17.667	0.232	0.232	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.892	-0.948	17.776	-14.635	-14.635	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.036	0.016	10.647	-0.386	-0.386	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.007	-0.013	14.235	0.651	0.651	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.017	0.022	8.173	-0.768	-0.768	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.013	-0.015	12.595	1.995	1.995	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.048	0.005	8.875	-1.019	-1.019	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.915	0.943	13.494	24.246	24.246	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.006	0.002	14.878	-1.022	-1.022	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.001	0.013	14.667	-0.863	-0.863	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.807	-0.925	16.522	-13.592	-13.592	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.020	-0.019	17.921	-0.399	-0.399	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.888	0.942	19.980	12.455	12.455	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.897	0.967	18.848	15.519	15.519	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.066	-0.039	18.009	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.790	-0.888	14.332	-19.802	-19.802	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.027	0.009	11.198	-2.071	-2.071	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.930	0.998	13.821	16.701	16.701	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.021	0.025	11.226	-0.392	-0.392	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.864	0.908	15.249	15.100	15.100	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.745	-0.843	12.631	-19.436	-19.436	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.032	-0.014	15.898	0.306	0.306	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.043	0.017	12.594	-0.304	-0.304	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.025	-0.016	15.608	0.639	0.639	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.035	-0.013	15.313	-0.973	-0.973	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.002	-0.003	13.309	1.009	1.009	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.855	0.943	16.639	17.928	17.928	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.007	0.001	18.764	-0.340	-0.340	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.023	-0.006	20.478	0.233	0.233	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.039	-0.039	22.995	0.319	0.319	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.887	0.945	25.409	11.896	11.896	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.029	0.019	24.790	-0.513	-0.513	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.795	0.916	21.385	13.818	13.818	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.832	0.895	25.884	11.129	11.129	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.004	-0.003	27.267	-0.309	-0.309	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.028	0.023	29.817	0.346	0.346	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.001	-0.012	31.838	-0.291	-0.291	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.021	-0.011	34.046	0.259	0.259	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.009	-0.001	36.319	-0.160	-0.160	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.046	0.010	37.673	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.007	-0.018	40.720	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.813	-0.902	41.572	-7.473	-7.473	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.042	-0.011	35.582	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.015	0.015	38.397	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.750	-0.881	39.688	-7.472	-7.472	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.013	0.016	36.301	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.002	-0.002	34.971	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.827	0.887	35.383	7.157	7.157	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.916	0.973	36.547	7.886	7.886	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.016	0.026	31.487	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.011	-0.003	32.212	-0.410	-0.410	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.010	0.009	31.940	-0.314	-0.314	0.000	0.000	0.000	0.000
82	A	82	LYS	0	-0.071	-0.012	32.032	0.039	0.039	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.027	-0.031	33.759	0.296	0.296	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.018	0.016	35.336	-0.265	-0.265	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.036	-0.010	37.782	0.183	0.183	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.036	-0.031	39.349	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.920	0.947	41.773	7.464	7.464	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.838	-0.924	42.587	-6.719	-6.719	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.852	-0.891	43.036	-7.295	-7.295	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.028	-0.027	38.478	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.025	-0.029	42.124	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.954	0.987	45.239	6.559	6.559	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.014	0.002	40.090	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.019	0.014	43.487	-0.209	-0.209	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.039	0.024	43.860	0.158	0.158	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.026	0.022	44.137	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.945	0.949	41.994	7.140	7.140	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.932	0.971	39.746	7.538	7.538	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.083	0.026	40.819	-0.209	-0.209	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.090	0.066	37.630	-0.264	-0.264	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.932	0.952	36.509	7.999	7.999	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.909	0.971	35.786	7.643	7.643	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.061	0.042	35.008	-0.314	-0.314	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.078	0.037	32.405	-0.301	-0.301	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.887	0.945	30.963	9.591	9.591	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.011	-0.025	30.469	-0.266	-0.266	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.043	0.023	30.183	0.047	0.047	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.815	-0.873	24.516	-11.587	-11.587	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.005	-0.004	20.173	-0.252	-0.252	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.022	0.004	26.914	0.513	0.513	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.007	0.012	26.774	-0.208	-0.208	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.013	-0.008	30.574	0.356	0.356	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.074	0.032	33.122	-0.173	-0.173	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.071	0.036	35.059	0.045	0.045	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.862	-0.926	36.128	-7.649	-7.649	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.007	-0.010	37.911	0.293	0.293	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.006	0.007	32.185	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.029	0.003	35.861	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.022	0.007	38.104	0.098	0.098	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.061	0.021	35.207	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.002	-0.004	34.430	-0.159	-0.159	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.955	0.977	35.434	7.541	7.541	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.042	-0.011	38.686	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.001	-0.011	34.409	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.032	0.020	32.665	-0.190	-0.190	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.013	0.008	32.773	-0.318	-0.318	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.055	-0.025	34.556	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.028	-0.004	29.635	-0.176	-0.176	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.085	0.048	28.821	-0.356	-0.356	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.014	-0.007	28.347	-0.397	-0.397	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.776	0.885	28.615	9.662	9.662	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.004	0.007	24.690	-0.420	-0.420	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.774	0.874	23.985	10.703	10.703	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.020	-0.008	21.650	0.211	0.211	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.006	0.012	27.606	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.010	-0.021	24.587	-0.483	-0.483	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.009	0.016	27.146	0.297	0.297	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.003	-0.002	28.778	-0.440	-0.440	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.006	-0.003	29.346	0.077	0.077	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.005	-0.009	31.877	0.179	0.179	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.010	0.006	33.729	0.170	0.170	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.063	0.027	35.991	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.838	-0.927	34.501	-9.054	-9.054	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.013	0.001	31.829	-0.294	-0.294	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.021	-0.026	31.317	-0.262	-0.262	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.800	-0.907	26.195	-11.757	-11.757	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.072	-0.035	25.954	-0.710	-0.710	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.004	0.003	26.692	-0.422	-0.422	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.011	-0.013	27.210	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.963	0.991	21.401	13.154	13.154	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.003	0.011	22.576	-0.647	-0.647	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.841	0.914	23.961	9.910	9.910	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.923	0.988	20.567	13.891	13.891	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.002	-0.007	19.185	-0.987	-0.987	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.037	-0.023	15.747	0.887	0.887	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.038	-0.015	17.366	-0.425	-0.425	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.017	11.837	0.388	0.388	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.881	0.949	15.308	14.425	14.425	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.007	-0.017	15.154	0.073	0.073	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.879	0.929	17.999	12.856	12.856	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.862	-0.943	21.458	-13.112	-13.112	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.025	0.027	20.463	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.014	0.022	16.823	-0.653	-0.653	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.039	-0.040	15.297	-1.310	-1.310	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.019	0.016	12.220	0.564	0.564	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.013	0.000	14.663	-0.299	-0.299	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.011	-0.010	13.786	0.644	0.644	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.006	0.009	16.618	0.144	0.144	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.029	0.002	12.477	-0.587	-0.587	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.064	0.014	16.481	-0.194	-0.194	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.069	-0.059	19.611	0.191	0.191	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.771	-0.885	22.229	-11.830	-11.830	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.773	-0.829	23.597	-11.808	-11.808	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.069	0.005	18.910	0.042	0.042	0.000	0.000	0.000	0.000
175	A	175	LYS	1	1.008	1.010	19.513	12.916	12.916	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.021	0.003	16.045	-0.652	-0.652	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.788	-0.899	14.397	-17.054	-17.054	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.887	-0.955	14.396	-16.516	-16.516	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.028	-0.018	15.374	-0.954	-0.954	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.041	0.021	10.629	-1.215	-1.215	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.884	-0.930	10.580	-21.653	-21.653	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.035	-0.032	11.466	-1.419	-1.419	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.012	0.001	10.098	-0.683	-0.683	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.004	0.003	5.812	-2.220	-2.220	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.004	0.006	7.321	-2.671	-2.671	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.017	-0.018	9.851	0.024	0.024	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.062	0.020	5.322	-7.780	-7.780	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.025	-0.009	6.466	0.951	0.951	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.034	-0.018	7.335	2.231	2.231	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.066	-0.028	5.483	2.366	2.366	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.786	0.881	8.471	23.549	23.549	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.000	8.742	2.550	2.550	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.966	0.987	6.539	33.319	33.319	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.008	0.005	7.010	1.837	1.837	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.040	0.017	5.843	2.297	2.297	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.052	-0.019	9.127	0.970	0.970	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.022	0.029	7.936	3.571	3.571	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.854	0.933	10.285	19.976	19.976	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.027	0.009	11.801	1.081	1.081	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.063	0.040	7.524	0.232	0.232	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.025	-0.018	11.673	1.195	1.195	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.013	0.010	12.993	-0.762	-0.762	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.847	0.934	15.713	14.595	14.595	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.065	0.022	19.445	-0.431	-0.431	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.037	-0.025	22.470	0.222	0.222	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.066	-0.032	24.952	0.158	0.158	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.055	0.055	23.967	0.506	0.506	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.882	0.935	23.007	11.085	11.085	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.040	-0.017	18.816	-0.389	-0.389	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.020	0.029	15.110	0.310	0.310	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.859	0.921	13.649	17.181	17.181	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.014	-0.012	7.679	0.776	0.776	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.824	0.901	9.801	17.961	17.961	0.000	0.000	0.000	0.000

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