FMO DATABASE

FMODB ID: N8ZYQ

Calculation Name: 3UMB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: potassium ion

Ligand 3-letter code: K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UMB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XZN3

Base Structure: X-ray

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2709279.722035
FMO2-HF: Nuclear repulsion	2622378.674601
FMO2-HF: Total energy	-86901.047433
FMO2-MP2: Total energy	-87154.918244

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-86.041	-81.813	2.133	-2.276	-4.084	-0.017

Interaction energy analysis for fragmet #1(A:2:THR)

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 : 0.909

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	4	ILE	0	0.046	0.034	3.835	2.292	3.799	-0.015	-0.569	-0.923	-0.001
172	A	173	ALA	0	0.049	0.033	2.199	-1.591	-1.339	0.987	-0.365	-0.873	-0.002
173	A	174	GLN	0	-0.010	-0.010	2.633	-9.417	-7.866	1.018	-0.985	-1.585	-0.011
174	A	175	ILE	0	-0.033	0.000	4.630	2.856	2.913	-0.001	-0.006	-0.050	0.000
193	A	194	THR	0	-0.023	0.000	2.889	-6.914	-6.053	0.144	-0.351	-0.653	-0.003
4	A	5	ARG	1	0.875	0.927	5.586	31.985	31.985	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.036	0.032	8.264	2.836	2.836	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.007	0.015	8.985	-2.754	-2.754	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.045	-0.023	11.442	1.972	1.972	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.042	0.013	13.364	-0.800	-0.800	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.801	-0.901	16.162	-13.802	-13.802	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.001	-0.002	18.671	0.146	0.146	0.000	0.000	0.000	0.000
11	A	12	TYR	0	0.017	-0.009	22.298	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.047	0.031	23.879	-0.218	-0.218	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.052	0.005	18.229	-0.345	-0.345	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.025	0.007	19.457	0.077	0.077	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.019	-0.028	22.515	0.323	0.323	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.817	-0.912	26.186	-10.745	-10.745	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.013	-0.012	28.061	0.235	0.235	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.004	0.006	30.710	0.446	0.446	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.013	0.001	33.320	0.187	0.187	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.013	0.006	33.711	0.320	0.320	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.031	0.014	35.768	0.240	0.240	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.001	0.007	37.478	0.251	0.251	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.804	0.887	39.436	7.716	7.716	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.006	-0.001	39.814	0.222	0.222	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.785	-0.900	41.660	-7.142	-7.142	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.067	-0.024	43.803	0.125	0.125	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.059	-0.024	43.389	0.178	0.178	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.041	-0.029	43.644	0.156	0.156	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.050	0.024	45.918	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.004	0.004	46.275	0.117	0.117	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.875	0.928	44.251	6.647	6.647	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.039	0.025	41.618	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.909	-0.949	37.502	-8.541	-8.541	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.015	0.004	37.887	-0.212	-0.212	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.002	-0.007	38.852	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.067	-0.041	35.233	-0.238	-0.238	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.032	0.018	33.667	-0.291	-0.291	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.012	-0.001	34.074	-0.188	-0.188	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.030	-0.032	35.490	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.888	0.939	24.697	11.438	11.438	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.844	-0.914	30.581	-9.621	-9.621	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.892	0.933	31.589	8.464	8.464	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.008	-0.006	29.508	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.029	-0.010	25.654	-0.210	-0.210	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.861	-0.929	28.575	-10.023	-10.023	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.045	-0.035	30.855	0.036	0.036	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.063	-0.029	27.063	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.960	0.992	23.812	11.837	11.837	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.022	0.005	27.755	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.841	0.923	30.707	8.914	8.914	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.013	-0.005	25.881	0.056	0.056	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.036	-0.004	26.793	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.006	-0.003	28.748	0.142	0.142	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.050	-0.020	30.791	0.302	0.302	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.026	0.013	26.968	-0.248	-0.248	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.031	-0.037	26.532	-0.503	-0.503	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.011	0.013	28.761	0.070	0.070	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.853	-0.906	29.661	-9.346	-9.346	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.009	-0.003	32.576	0.312	0.312	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.091	-0.062	27.821	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.825	0.896	31.876	8.442	8.442	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.054	0.040	31.118	-0.316	-0.316	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.034	0.024	27.851	0.173	0.173	0.000	0.000	0.000	0.000
64	A	65	TRP	0	0.040	0.016	30.639	0.035	0.035	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.846	-0.943	33.573	-8.328	-8.328	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.053	-0.019	31.592	0.213	0.213	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.014	0.002	31.978	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.029	0.018	34.322	0.161	0.161	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.841	-0.905	36.695	-7.970	-7.970	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.016	-0.005	34.921	0.174	0.174	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.015	0.011	36.984	0.139	0.139	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.864	0.876	39.086	7.438	7.438	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.005	0.013	39.436	0.133	0.133	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.015	0.001	38.585	0.145	0.145	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.014	-0.001	40.742	0.098	0.098	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.005	0.011	43.901	0.151	0.151	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.885	0.943	40.140	7.739	7.739	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.018	-0.009	41.397	0.048	0.048	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.070	-0.028	45.698	0.168	0.168	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.010	0.012	43.866	0.111	0.111	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.004	0.006	47.906	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.004	-0.017	43.224	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.031	0.027	47.195	0.052	0.052	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.025	-0.014	47.111	-0.189	-0.189	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.033	0.023	46.438	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.027	0.031	45.882	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.767	-0.848	42.097	-7.391	-7.391	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.018	0.001	41.680	-0.200	-0.200	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.068	-0.044	41.876	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.034	0.021	39.379	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.013	-0.002	35.357	-0.267	-0.267	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.880	0.933	36.958	6.968	6.968	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.831	-0.899	36.964	-8.140	-8.140	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.004	0.001	29.063	-0.224	-0.224	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.045	-0.016	32.490	-0.310	-0.310	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.093	-0.048	32.706	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.015	0.010	30.202	0.112	0.112	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.046	0.029	30.697	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.001	-0.009	25.954	-0.215	-0.215	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.022	0.024	24.595	0.366	0.366	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.007	-0.019	26.198	-0.360	-0.360	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.765	-0.867	22.985	-13.916	-13.916	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.010	0.001	22.163	-0.592	-0.592	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.029	0.016	22.105	-0.515	-0.515	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.005	-0.006	23.573	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.007	0.028	18.336	-0.285	-0.285	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.009	-0.008	17.964	-0.693	-0.693	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.947	0.981	19.140	11.458	11.458	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.007	-0.017	19.393	-0.275	-0.275	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.003	0.011	13.527	-0.761	-0.761	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.801	0.894	15.992	14.496	14.496	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.894	-0.963	18.279	-14.263	-14.263	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.090	-0.024	12.711	0.377	0.377	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.002	0.000	15.017	-1.269	-1.269	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.041	-0.013	10.423	-0.842	-0.842	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.010	0.011	12.625	1.278	1.278	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.024	0.002	13.619	-1.360	-1.360	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.003	-0.020	15.511	1.007	1.007	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.041	-0.004	16.667	-0.454	-0.454	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.006	0.002	15.430	0.115	0.115	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.007	0.005	18.292	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.074	0.013	21.542	-0.192	-0.192	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.034	0.015	24.011	0.483	0.483	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.054	0.051	25.919	-0.420	-0.420	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.058	0.022	27.474	0.065	0.065	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.034	0.024	28.450	0.019	0.019	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.040	0.004	29.644	0.180	0.180	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.035	-0.007	23.295	-0.093	-0.093	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.874	-0.960	27.750	-9.987	-9.987	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.010	-0.021	29.281	0.031	0.031	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.057	0.056	28.204	0.084	0.084	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.019	-0.016	24.752	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.899	0.954	27.441	9.167	9.167	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.019	-0.008	30.786	0.321	0.321	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.009	-0.007	27.772	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.033	-0.002	28.793	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.007	0.000	24.065	-0.344	-0.344	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.004	-0.011	24.684	-0.325	-0.325	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.006	0.009	25.075	0.178	0.178	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.034	-0.011	21.511	-0.227	-0.227	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.013	-0.011	18.409	-0.634	-0.634	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.831	-0.894	18.160	-14.871	-14.871	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.017	-0.006	17.019	0.951	0.951	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.010	-0.013	19.541	-0.396	-0.396	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.020	0.001	16.912	0.502	0.502	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.005	-0.035	20.963	0.036	0.036	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.031	0.006	21.573	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.884	-0.911	23.528	-9.896	-9.896	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.028	-0.013	23.896	0.275	0.275	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.060	-0.035	21.524	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.865	0.947	24.808	9.564	9.564	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.018	0.009	23.700	0.169	0.169	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.050	-0.044	23.234	-0.505	-0.505	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.779	0.900	17.860	15.614	15.614	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.036	-0.017	18.457	0.865	0.865	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.041	0.016	18.589	-0.524	-0.524	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.067	0.012	16.610	-0.343	-0.343	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.012	0.001	17.016	-0.561	-0.561	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.007	0.011	19.179	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.026	-0.034	13.651	-0.254	-0.254	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.000	-0.010	14.063	-1.016	-1.016	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.066	-0.028	15.404	0.077	0.077	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.045	0.023	12.974	0.168	0.168	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.016	-0.002	10.623	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.906	0.964	12.629	15.168	15.168	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.026	0.002	16.054	0.424	0.424	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.011	-0.012	12.442	0.403	0.403	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.006	0.024	13.259	-0.420	-0.420	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.042	-0.020	8.146	-0.553	-0.553	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.007	-0.011	5.894	0.540	0.540	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.068	0.034	6.920	-2.272	-2.272	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.008	0.013	6.526	-2.437	-2.437	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.025	-0.015	7.904	3.409	3.409	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.030	0.012	10.732	-0.710	-0.710	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.004	-0.032	13.629	1.626	1.626	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.060	0.007	16.874	-0.749	-0.749	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.064	-0.012	19.690	1.012	1.012	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.101	0.056	18.369	-0.710	-0.710	0.000	0.000	0.000	0.000
182	A	183	TRP	0	0.091	0.026	17.681	-0.967	-0.967	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.766	-0.845	17.514	-17.233	-17.233	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.029	0.018	13.993	-0.941	-0.941	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.012	0.020	13.087	-1.719	-1.719	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.017	0.005	14.117	-0.786	-0.786	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.001	-0.006	11.676	-0.461	-0.461	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.021	-0.013	9.026	-2.633	-2.633	0.000	0.000	0.000	0.000
189	A	190	TRP	0	-0.030	-0.009	10.040	-1.050	-1.050	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.045	-0.019	10.990	0.608	0.608	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.005	0.013	7.616	-0.222	-0.222	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.090	-0.055	5.871	-3.013	-3.013	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.051	-0.035	5.515	3.368	3.368	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.032	0.012	9.158	-0.861	-0.861	0.000	0.000	0.000	0.000
196	A	197	TRP	0	-0.059	-0.037	12.079	0.992	0.992	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.011	-0.007	15.572	0.056	0.056	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.016	0.009	18.628	1.333	1.333	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.798	0.877	21.085	14.068	14.068	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.058	-0.029	24.190	0.523	0.523	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.008	0.022	24.376	0.392	0.392	0.000	0.000	0.000	0.000
202	A	203	HIS	0	-0.014	0.001	23.965	0.217	0.217	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.029	0.006	23.176	-0.599	-0.599	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.007	-0.011	18.547	-0.101	-0.101	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.912	-0.955	19.616	-12.914	-12.914	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.017	-0.004	20.094	-0.601	-0.601	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.046	-0.038	18.733	0.484	0.484	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.920	-0.956	18.422	-15.013	-15.013	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.068	-0.028	12.789	-1.093	-1.093	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.017	0.005	13.213	1.168	1.168	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.020	-0.010	10.997	-1.532	-1.532	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.035	-0.016	6.886	-0.125	-0.125	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.006	0.008	8.806	0.021	0.021	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.012	-0.013	11.560	0.639	0.639	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.008	0.012	15.185	-0.210	-0.210	0.000	0.000	0.000	0.000
216	A	217	HIS	0	-0.065	-0.020	17.971	0.602	0.602	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.787	-0.899	20.617	-13.853	-13.853	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.022	-0.025	18.562	-1.296	-1.296	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.833	0.903	18.473	12.250	12.250	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.766	-0.870	17.374	-16.652	-16.652	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.044	-0.014	12.588	-1.283	-1.283	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.036	-0.025	13.851	-1.564	-1.564	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.066	-0.044	15.011	-0.704	-0.704	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.027	-0.015	7.119	-1.214	-1.214	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.040	-0.032	10.087	-2.492	-2.492	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.069	-0.045	10.579	-1.002	-1.002	0.000	0.000	0.000	0.000
227	A	228	ALA	-1	-0.954	-0.938	8.899	-31.129	-31.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)