FMO DATABASE

FMODB ID: MLMZZ

Calculation Name: 1M5H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: potassium ion

Ligand 3-letter code: K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M5H

Chain ID: A

ChEMBL ID:

UniProt ID: O28076

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3843079.876625
FMO2-HF: Nuclear repulsion	3731919.656961
FMO2-HF: Total energy	-111160.219664
FMO2-MP2: Total energy	-111484.001959

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.
-281.921	-272.858	25.332	-14.491	-19.902	-0.157

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 : 0.833 / q_NPA : 0.932

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	VAL	0	0.077	0.050	2.770	2.778	5.243	0.167	-0.819	-1.812	-0.001
4	A	4	ASN	0	-0.041	-0.036	5.021	1.930	1.972	-0.001	-0.003	-0.037	0.000
7	A	7	GLU	-1	-0.944	-0.989	1.895	-114.766	-116.167	8.908	-4.260	-3.246	-0.054
8	A	8	VAL	0	0.038	0.026	2.471	10.705	12.924	0.505	-0.823	-1.902	-0.001
9	A	9	GLU	-1	-0.821	-0.906	1.892	-75.088	-74.300	7.610	-4.630	-3.768	-0.065
10	A	10	GLU	-1	-0.939	-0.965	2.668	-68.010	-64.220	1.099	-2.133	-2.756	-0.018
11	A	11	THR	0	-0.017	-0.011	4.721	6.436	6.481	-0.001	-0.012	-0.032	0.000
293	A	293	LEU	0	0.013	-0.001	5.028	-0.017	0.117	-0.001	-0.024	-0.110	0.000
294	A	294	ASN	0	0.003	-0.021	2.260	-0.098	0.284	5.023	-2.828	-2.578	0.003
295	A	295	GLU	-1	-0.927	-0.950	2.920	-24.778	-26.424	0.181	2.275	-0.809	-0.010
296	A	296	LEU	0	-0.053	-0.018	4.601	2.931	3.007	-0.001	-0.006	-0.068	0.000
297	A	297	PHE	-1	-0.943	-0.964	2.919	-38.596	-36.427	1.843	-1.228	-2.784	-0.011
5	A	5	GLY	0	0.027	0.025	7.542	2.135	2.135	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.012	0.007	7.590	-1.843	-1.843	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.013	-0.011	7.992	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.027	0.035	10.708	0.732	0.732	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.753	-0.875	13.369	-15.781	-15.781	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.004	0.008	16.804	0.414	0.414	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.025	-0.027	19.248	0.205	0.205	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.856	-0.912	22.907	-11.872	-11.872	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.043	-0.019	25.177	0.259	0.259	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.859	0.940	27.604	9.288	9.288	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.012	0.001	25.104	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.049	0.028	29.582	0.105	0.105	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.754	0.850	27.490	9.755	9.755	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.016	-0.004	31.774	0.240	0.240	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.016	0.009	33.751	-0.238	-0.238	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.004	0.001	35.732	0.230	0.230	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.018	-0.044	37.209	-0.179	-0.179	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.061	0.021	39.879	0.083	0.083	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.023	-0.018	42.389	0.047	0.047	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.849	-0.923	40.923	-7.299	-7.299	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.002	-0.016	34.635	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.031	-0.002	36.923	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.041	0.001	39.054	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.025	0.025	37.416	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.053	-0.018	32.630	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.009	36.153	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.045	0.025	38.640	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.007	0.002	33.731	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.034	-0.005	33.872	-0.436	-0.436	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.929	-0.962	34.937	-7.874	-7.874	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.000	-0.005	36.385	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.071	-0.054	31.325	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.055	0.047	32.412	-0.275	-0.275	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.029	-0.034	34.355	0.069	0.069	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.067	0.037	31.778	0.174	0.174	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.003	27.975	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.041	-0.011	26.945	-0.426	-0.426	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.009	-0.007	28.605	0.354	0.354	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.080	-0.030	27.029	0.273	0.273	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.057	-0.044	31.377	0.306	0.306	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.091	0.015	32.003	0.228	0.228	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.028	-0.011	33.937	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.011	0.000	32.839	0.105	0.105	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.840	-0.892	26.035	-11.598	-11.598	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.009	-0.013	29.311	0.146	0.146	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.036	0.010	27.615	-0.260	-0.260	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.019	0.001	28.697	0.203	0.203	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.798	-0.853	25.442	-10.927	-10.927	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.049	0.026	24.692	-0.237	-0.237	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.902	0.954	27.741	10.343	10.343	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.023	0.021	30.650	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.908	0.944	29.721	9.634	9.634	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.021	0.002	35.344	0.036	0.036	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.023	-0.015	35.260	0.132	0.132	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.888	-0.942	32.160	-9.056	-9.056	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.010	-0.012	35.859	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.037	-0.015	38.426	0.123	0.123	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.735	-0.847	41.477	-6.982	-6.982	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.006	0.019	41.676	0.137	0.137	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.738	0.858	41.746	6.888	6.888	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.028	-0.009	37.975	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.050	0.016	36.376	0.175	0.175	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.063	-0.033	30.525	-0.348	-0.348	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.044	0.037	29.850	0.283	0.283	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.009	-0.003	30.299	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.044	-0.042	24.738	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.011	0.002	29.790	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.016	-0.002	27.978	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.052	0.029	30.397	0.078	0.078	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.035	0.024	27.948	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.079	-0.042	31.854	0.157	0.157	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.882	0.921	35.234	8.257	8.257	0.000	0.000	0.000	0.000
82	A	82	LYS	1	1.021	1.006	37.017	7.058	7.058	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.037	0.032	37.356	0.118	0.118	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.008	-0.007	32.931	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.837	-0.915	36.258	-6.968	-6.968	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.969	-0.990	39.769	-7.252	-7.252	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.024	0.007	36.000	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.012	0.009	35.536	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	-0.005	38.746	0.121	0.121	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.015	-0.002	40.692	0.114	0.114	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.774	0.863	34.982	8.692	8.692	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.026	0.003	37.786	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.027	0.013	41.186	0.122	0.122	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.037	-0.030	43.180	0.200	0.200	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.039	0.014	40.048	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.013	-0.001	39.244	-0.099	-0.099	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.010	0.000	42.399	0.077	0.077	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.046	-0.040	45.206	0.124	0.124	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.032	0.002	43.034	0.047	0.047	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.002	-0.004	44.859	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.058	-0.044	44.924	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.027	0.013	42.025	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.016	0.003	42.591	0.174	0.174	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.036	-0.016	39.880	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.036	-0.002	38.727	0.178	0.178	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.033	0.028	36.020	-0.437	-0.437	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.027	0.009	33.142	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.046	-0.030	28.961	-0.322	-0.322	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.007	0.002	33.083	0.129	0.129	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.901	-0.953	32.721	-8.140	-8.140	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.062	-0.014	32.142	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.879	-0.963	33.760	-7.297	-7.297	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.952	-0.957	33.001	-8.451	-8.451	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.922	0.959	35.805	7.299	7.299	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.877	-0.937	38.041	-7.685	-7.685	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.840	-0.929	40.617	-6.635	-6.635	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.011	-0.025	40.036	0.144	0.144	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.074	0.042	43.358	0.095	0.095	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.005	-0.008	45.487	0.216	0.216	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.855	0.937	45.320	6.860	6.860	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.010	0.001	43.533	0.117	0.117	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.809	0.925	47.995	5.991	5.991	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.037	-0.026	50.740	0.132	0.132	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.013	-0.001	51.164	0.105	0.105	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.007	0.002	53.220	0.062	0.062	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.937	-0.963	55.576	-5.072	-5.072	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.000	0.001	58.087	0.095	0.095	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.044	-0.024	58.898	0.065	0.065	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.001	0.007	54.757	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.865	0.932	54.674	5.365	5.365	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.884	-0.933	51.952	-5.879	-5.879	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.033	-0.027	50.445	0.109	0.109	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.926	-0.950	47.817	-6.198	-6.198	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.017	-0.015	44.648	0.061	0.061	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.042	0.021	43.524	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.034	-0.011	42.914	-0.146	-0.146	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.820	0.908	36.679	7.536	7.536	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.913	0.967	44.049	6.229	6.229	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.047	-0.025	45.637	-0.172	-0.172	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.028	-0.003	47.532	0.208	0.208	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.005	0.006	49.196	-0.114	-0.114	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.014	-0.023	50.150	0.112	0.112	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.003	0.008	52.705	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.041	-0.011	48.939	0.038	0.038	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.031	-0.027	53.855	0.080	0.080	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.852	-0.909	49.055	-6.251	-6.251	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.012	0.005	53.765	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.931	-0.981	52.970	-5.580	-5.580	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.039	0.036	44.259	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.002	-0.013	46.486	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.018	-0.003	44.419	-0.173	-0.173	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.745	-0.870	40.537	-7.213	-7.213	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.093	-0.054	43.756	0.069	0.069	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.862	-0.929	41.240	-6.776	-6.776	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.039	-0.024	36.148	-0.095	-0.095	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.014	0.021	35.160	0.058	0.058	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.041	-0.037	32.180	-0.252	-0.252	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.039	0.015	27.122	0.118	0.118	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.051	-0.025	27.482	0.114	0.114	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.056	0.040	24.276	-0.200	-0.200	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.033	-0.024	18.918	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.038	0.014	22.374	0.038	0.038	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.018	0.001	20.300	-0.193	-0.193	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.015	0.020	16.314	-0.745	-0.745	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.041	-0.025	14.654	-0.589	-0.589	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.062	0.028	10.947	-1.495	-1.495	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.051	-0.020	11.935	1.610	1.610	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.032	0.011	11.599	-2.482	-2.482	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.033	-0.010	11.680	1.705	1.705	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.035	0.009	13.240	-1.076	-1.076	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.886	-0.945	15.821	-17.240	-17.240	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.032	-0.023	18.250	1.259	1.259	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.064	0.022	20.159	-0.342	-0.342	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.025	-0.003	22.003	-0.257	-0.257	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.001	0.002	18.125	0.230	0.230	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.030	0.012	17.211	-0.508	-0.508	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	0.007	18.235	-0.164	-0.164	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.008	-0.005	20.395	0.178	0.178	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.004	0.007	14.947	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.013	0.002	16.544	-0.370	-0.370	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.807	0.874	18.140	12.223	12.223	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.003	-0.003	17.346	0.286	0.286	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.024	-0.011	15.099	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.004	0.004	16.737	0.100	0.100	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.803	-0.881	20.142	-11.934	-11.934	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.010	0.004	17.007	0.323	0.323	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.024	-0.017	15.705	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.068	-0.036	19.075	0.508	0.508	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.931	-0.960	21.537	-11.481	-11.481	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.081	-0.042	17.442	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.867	-0.926	20.748	-10.415	-10.415	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.001	-0.005	21.702	-0.401	-0.401	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.038	-0.026	18.715	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.017	0.006	22.083	0.374	0.374	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.017	0.000	19.881	-0.525	-0.525	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.002	0.013	22.611	0.254	0.254	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.015	0.002	23.697	0.433	0.433	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.012	-0.004	25.784	0.083	0.083	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.001	0.004	25.854	-0.323	-0.323	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.037	0.021	23.066	-0.299	-0.299	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.066	-0.035	20.683	-0.745	-0.745	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.003	0.005	20.564	0.704	0.704	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.002	-0.022	21.245	-0.614	-0.614	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.065	-0.021	23.549	0.137	0.137	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.083	0.054	20.972	-0.286	-0.286	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.084	-0.047	21.571	0.853	0.853	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.826	0.902	21.745	11.442	11.442	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.069	0.031	23.770	0.508	0.508	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.064	0.043	26.341	0.439	0.439	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.031	28.409	-0.225	-0.225	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.002	0.006	26.035	0.228	0.228	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.963	0.980	30.302	9.091	9.091	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.044	0.009	33.664	0.284	0.284	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.903	0.933	31.825	9.681	9.681	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.043	0.033	35.395	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.037	-0.015	31.756	0.080	0.080	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.940	0.969	31.652	9.611	9.611	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.075	0.048	27.917	-0.240	-0.240	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.071	-0.058	27.391	0.304	0.304	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.097	0.042	25.276	-0.264	-0.264	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.005	-0.008	18.903	0.349	0.349	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.779	-0.880	21.367	-13.541	-13.541	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.923	0.964	18.290	14.340	14.340	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.049	0.008	13.077	-0.791	-0.791	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.039	0.031	18.260	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.003	-0.006	18.655	0.312	0.312	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.032	-0.013	20.975	0.086	0.086	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.024	0.016	23.991	0.496	0.496	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.852	0.918	17.709	16.221	16.221	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.889	-0.939	22.095	-13.556	-13.556	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.065	-0.041	24.334	0.252	0.252	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.095	-0.039	21.595	0.232	0.232	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.933	-0.965	23.896	-12.488	-12.488	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.035	0.019	20.290	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.090	-0.039	18.029	-0.558	-0.558	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.022	0.010	12.462	0.424	0.424	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.012	0.009	13.367	-1.776	-1.776	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.033	0.008	11.549	1.059	1.059	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.018	0.000	14.507	0.671	0.671	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.023	0.025	16.086	0.881	0.881	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.063	-0.032	13.517	0.386	0.386	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.865	0.926	16.857	15.698	15.698	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.033	-0.011	18.538	0.878	0.878	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.008	-0.007	14.943	-1.231	-1.231	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.003	0.009	16.823	1.308	1.308	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.891	-0.954	16.356	-17.636	-17.636	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.012	0.009	15.806	1.040	1.040	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.003	-0.007	16.709	-0.689	-0.689	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.015	-0.011	14.896	0.515	0.515	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.010	-0.019	19.070	-0.639	-0.639	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.059	0.019	21.614	-0.092	-0.092	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.012	-0.004	22.494	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.012	0.004	19.829	-0.216	-0.216	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.047	0.009	16.309	-0.355	-0.355	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.898	-0.939	15.152	-15.617	-15.617	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.034	0.021	15.383	-0.705	-0.705	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.016	0.001	15.032	-0.486	-0.486	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.933	0.980	11.290	18.143	18.143	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.847	-0.923	11.728	-18.554	-18.554	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.018	0.012	13.563	-0.582	-0.582	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.050	-0.049	9.733	-0.479	-0.479	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.893	0.951	8.427	21.197	21.197	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.012	0.003	10.127	-1.176	-1.176	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.056	0.023	13.177	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.008	-0.002	6.804	-0.521	-0.521	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.034	-0.007	8.763	-0.901	-0.901	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.002	0.007	10.690	0.362	0.362	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.026	0.010	11.817	0.304	0.304	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.059	-0.050	7.545	0.360	0.360	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.861	0.946	10.964	20.395	20.395	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.025	0.006	14.140	1.127	1.127	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.017	-0.002	15.378	-1.040	-1.040	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.061	0.044	16.734	0.730	0.730	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.024	-0.007	11.439	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.061	-0.024	10.623	-0.937	-0.937	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.818	0.884	6.335	37.313	37.313	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.007	0.019	6.909	3.787	3.787	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.000	-0.012	6.735	-5.337	-5.337	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.035	0.023	8.998	1.425	1.425	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.005	0.019	11.728	-0.291	-0.291	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.044	-0.035	12.985	1.362	1.362	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.037	-0.030	16.403	0.583	0.583	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.001	0.004	17.500	0.791	0.791	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.019	-0.010	18.149	0.288	0.288	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.834	0.903	18.734	15.061	15.061	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.060	-0.013	21.915	0.658	0.658	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.003	0.002	20.914	0.554	0.554	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.913	0.965	20.107	12.836	12.836	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.069	-0.057	17.794	-0.619	-0.619	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.035	0.018	12.586	-0.214	-0.214	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.037	-0.023	9.973	0.324	0.324	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.007	-0.008	7.640	-0.426	-0.426	0.000	0.000	0.000	0.000

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