FMO DATABASE

FMODB ID: 3MLNL

Calculation Name: 3PM6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: iodide ion

Ligand 3-letter code: IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PM6

Chain ID: A

ChEMBL ID:

UniProt ID: P0CJ44

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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4283351.910513
FMO2-HF: Nuclear repulsion	4169048.017634
FMO2-HF: Total energy	-114303.892879
FMO2-MP2: Total energy	-114635.019335

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-143.133	-128.065	8.381	-8.491	-14.96	-0.08

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.943

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	8	SER	0	0.021	0.018	3.584	7.728	10.223	-0.012	-1.152	-1.330	-0.001
4	A	9	ASN	0	-0.055	-0.035	2.492	8.481	10.038	0.436	-0.664	-1.329	-0.003
5	A	10	ARG	1	0.878	0.918	4.407	27.074	27.148	-0.001	-0.020	-0.055	0.000
7	A	12	LEU	0	-0.014	-0.002	2.489	0.086	1.126	0.940	-0.411	-1.570	-0.004
132	A	137	ASN	0	0.012	-0.006	2.601	-15.856	-12.676	1.366	-1.627	-2.919	-0.021
133	A	138	ALA	0	-0.064	-0.027	3.256	-16.747	-14.948	0.021	-0.952	-0.868	-0.009
135	A	140	GLY	0	-0.063	-0.040	2.349	-1.439	-0.899	1.013	-0.675	-0.878	-0.002
136	A	141	ILE	0	-0.023	0.002	2.769	-3.455	-1.560	0.899	-1.148	-1.647	-0.017
137	A	142	ALA	0	-0.001	0.005	2.528	-8.238	-6.368	1.873	-1.426	-2.316	-0.015
138	A	143	THR	0	0.031	-0.002	3.408	7.228	6.996	0.042	0.431	-0.241	-0.001
176	A	181	ILE	0	-0.027	-0.003	4.404	-5.656	-5.479	-0.001	-0.013	-0.163	0.000
177	A	182	ASN	0	-0.036	-0.023	2.151	-5.718	-5.045	1.805	-0.834	-1.644	-0.007
6	A	11	ALA	0	0.047	0.032	6.583	2.786	2.786	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.001	0.006	6.693	2.632	2.632	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.006	0.019	9.950	1.936	1.936	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.043	0.017	9.921	1.527	1.527	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.024	-0.017	9.337	1.174	1.174	0.000	0.000	0.000	0.000
12	A	17	PHE	0	0.007	0.003	11.966	1.243	1.243	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.018	0.014	15.015	1.002	1.002	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.888	0.943	13.991	16.530	16.530	0.000	0.000	0.000	0.000
15	A	20	THR	0	-0.039	-0.027	15.556	0.946	0.946	0.000	0.000	0.000	0.000
16	A	21	HIS	1	0.775	0.892	18.028	15.901	15.901	0.000	0.000	0.000	0.000
17	A	22	SER	0	0.018	0.015	20.553	0.274	0.274	0.000	0.000	0.000	0.000
18	A	23	PHE	0	0.004	0.012	18.148	0.378	0.378	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.004	0.012	17.882	-0.646	-0.646	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.004	-0.018	13.646	0.461	0.461	0.000	0.000	0.000	0.000
21	A	26	PRO	0	-0.012	0.007	16.829	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.021	-0.005	15.476	-0.565	-0.565	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.012	0.002	17.296	0.649	0.649	0.000	0.000	0.000	0.000
24	A	29	CYS	0	-0.034	-0.009	19.554	-0.584	-0.584	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.034	-0.009	20.703	0.767	0.767	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.004	-0.019	22.202	-0.383	-0.383	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.010	-0.007	24.880	0.053	0.053	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.044	0.023	25.071	-0.363	-0.363	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.786	-0.895	26.395	-10.173	-10.173	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.065	0.017	25.415	0.032	0.032	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.015	-0.008	21.112	-0.284	-0.284	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.019	-0.019	23.060	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.002	0.002	25.715	0.075	0.075	0.000	0.000	0.000	0.000
34	A	39	ILE	0	-0.007	0.003	19.621	0.063	0.063	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.024	-0.002	20.319	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.945	0.980	23.077	10.213	10.213	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.025	0.015	24.741	0.201	0.201	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.004	-0.005	20.834	0.123	0.123	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.814	-0.889	22.913	-12.614	-12.614	0.000	0.000	0.000	0.000
40	A	45	HIS	0	-0.111	-0.061	24.883	0.393	0.393	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.816	0.890	25.382	10.479	10.479	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.894	0.935	21.850	13.294	13.294	0.000	0.000	0.000	0.000
43	A	48	SER	0	0.025	0.019	20.545	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	49	PRO	0	0.001	0.003	16.080	-0.234	-0.234	0.000	0.000	0.000	0.000
45	A	50	ALA	0	-0.011	-0.017	16.501	0.775	0.775	0.000	0.000	0.000	0.000
46	A	51	MET	0	-0.028	-0.013	10.133	-0.986	-0.986	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.002	0.010	15.248	1.077	1.077	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.036	-0.009	14.695	-1.314	-1.314	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.018	-0.004	16.225	0.975	0.975	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.058	0.036	16.703	-0.798	-0.798	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.026	0.004	17.375	0.063	0.063	0.000	0.000	0.000	0.000
52	A	57	TRP	0	0.053	0.034	19.192	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.004	-0.008	19.777	0.324	0.324	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.035	-0.016	15.958	0.083	0.083	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.048	-0.029	20.633	0.495	0.495	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.037	0.001	23.716	0.582	0.582	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.003	-0.006	23.772	0.385	0.385	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.862	-0.913	22.173	-12.735	-12.735	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.012	-0.015	18.813	-0.410	-0.410	0.000	0.000	0.000	0.000
60	A	65	LEU	0	0.033	0.023	19.968	-0.435	-0.435	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.017	0.014	21.218	-0.151	-0.151	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.019	0.016	15.035	-0.305	-0.305	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.947	0.979	16.753	16.086	16.086	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.029	-0.034	18.677	0.029	0.029	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.022	0.008	17.924	0.041	0.041	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.025	0.027	14.632	-0.257	-0.257	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.044	-0.031	16.240	-0.455	-0.455	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.023	-0.006	19.147	0.174	0.174	0.000	0.000	0.000	0.000
69	A	74	CYS	0	-0.064	-0.031	14.940	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.828	0.905	10.432	24.119	24.119	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.011	0.002	16.844	0.109	0.109	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.015	0.016	19.283	0.663	0.663	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.055	-0.049	19.968	-0.486	-0.486	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.008	0.002	19.787	0.172	0.172	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.018	0.000	14.665	-0.543	-0.543	0.000	0.000	0.000	0.000
76	A	81	ILE	0	0.027	0.037	15.593	0.053	0.053	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.060	-0.036	10.146	-1.458	-1.458	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.019	0.008	11.878	1.282	1.282	0.000	0.000	0.000	0.000
79	A	84	HIS	0	0.039	0.031	10.544	-3.338	-3.338	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.006	0.003	11.466	1.566	1.566	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.763	-0.928	12.736	-17.305	-17.305	0.000	0.000	0.000	0.000
82	A	87	HIS	1	0.806	0.864	15.308	15.425	15.425	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.002	0.003	13.478	0.767	0.767	0.000	0.000	0.000	0.000
84	A	89	GLN	0	0.002	-0.016	15.351	-0.159	-0.159	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.862	-0.924	17.631	-13.811	-13.811	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.033	-0.011	15.487	-0.932	-0.932	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.899	-0.952	15.406	-16.935	-16.935	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.052	-0.023	15.917	-0.414	-0.414	0.000	0.000	0.000	0.000
89	A	94	ILE	0	0.008	0.009	10.663	-0.948	-0.948	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.918	0.972	12.177	17.173	17.173	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.915	0.952	13.702	13.448	13.448	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.007	-0.014	12.763	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.008	0.001	9.360	-1.258	-1.258	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.743	-0.828	10.857	-23.100	-23.100	0.000	0.000	0.000	0.000
95	A	100	LEU	0	-0.006	-0.011	13.343	0.014	0.014	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.046	-0.018	11.020	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.731	0.852	6.515	30.729	30.729	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.056	-0.039	10.672	-1.529	-1.529	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.862	-0.918	13.461	-17.051	-17.051	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.031	-0.012	10.331	-1.111	-1.111	0.000	0.000	0.000	0.000
101	A	106	HIS	0	-0.075	-0.052	12.890	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.806	-0.881	15.777	-14.858	-14.858	0.000	0.000	0.000	0.000
103	A	108	PRO	0	-0.020	0.008	12.769	-1.440	-1.440	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.003	-0.019	13.060	1.183	1.183	0.000	0.000	0.000	0.000
105	A	110	PHE	0	0.015	-0.003	9.985	-1.115	-1.115	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.768	-0.872	7.600	-29.436	-29.436	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.026	-0.033	5.997	-5.496	-5.496	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.018	0.002	7.255	2.619	2.619	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.074	0.003	8.636	-1.303	-1.303	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.005	-0.001	9.254	0.937	0.937	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.758	-0.829	11.966	-14.645	-14.645	0.000	0.000	0.000	0.000
112	A	117	MET	0	-0.025	-0.001	14.980	0.952	0.952	0.000	0.000	0.000	0.000
113	A	118	SER	0	0.044	0.000	17.382	0.883	0.883	0.000	0.000	0.000	0.000
114	A	119	HIS	1	0.815	0.904	19.741	12.971	12.971	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.010	0.022	19.615	0.575	0.575	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.004	-0.008	22.654	0.060	0.060	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.873	0.931	20.232	12.491	12.491	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.859	-0.940	19.350	-12.522	-12.522	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.758	-0.848	19.289	-14.187	-14.187	0.000	0.000	0.000	0.000
120	A	125	ASN	0	0.005	0.008	15.951	-1.562	-1.562	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.010	0.001	14.766	-1.092	-1.092	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.706	0.819	14.497	13.608	13.608	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.005	-0.001	14.966	-1.068	-1.068	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.018	-0.007	10.735	-1.466	-1.466	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.894	0.949	10.436	17.888	17.888	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.920	-0.951	10.115	-19.366	-19.366	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.005	-0.001	10.891	-1.621	-1.621	0.000	0.000	0.000	0.000
128	A	133	VAL	0	0.034	0.024	5.173	-2.552	-2.552	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.022	-0.001	6.102	-5.327	-5.327	0.000	0.000	0.000	0.000
130	A	135	TYR	0	-0.109	-0.094	7.512	-3.106	-3.106	0.000	0.000	0.000	0.000
131	A	136	CYS	0	-0.001	0.001	5.248	0.108	0.108	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.835	0.925	5.884	27.195	27.195	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.739	-0.857	5.994	-20.245	-20.245	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.047	0.025	9.632	0.210	0.210	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.798	-0.910	12.218	-13.959	-13.959	0.000	0.000	0.000	0.000
142	A	147	PRO	0	-0.048	-0.003	15.075	0.297	0.297	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.088	0.049	17.197	0.637	0.637	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.760	0.860	20.456	11.128	11.128	0.000	0.000	0.000	0.000
145	A	150	ILE	0	-0.034	-0.010	20.391	0.586	0.586	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.884	-0.936	23.729	-9.680	-9.680	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.001	-0.001	26.902	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.025	-0.001	25.853	-0.274	-0.274	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.819	-0.892	24.564	-11.458	-11.458	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.871	-0.929	26.159	-10.669	-10.669	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.005	0.017	23.427	-0.404	-0.404	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.064	-0.032	20.837	-0.646	-0.646	0.000	0.000	0.000	0.000
153	A	158	GLN	0	-0.010	-0.005	23.047	0.188	0.188	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.841	-0.924	24.769	-10.283	-10.283	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.019	0.012	25.648	-0.345	-0.345	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.021	-0.007	28.212	0.248	0.248	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.950	-0.974	30.896	-8.668	-8.668	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.074	-0.031	25.876	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.925	-0.953	29.640	-9.047	-9.047	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.029	0.010	26.853	-0.427	-0.427	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.063	-0.022	23.709	0.241	0.241	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.018	-0.012	23.692	-0.425	-0.425	0.000	0.000	0.000	0.000
163	A	168	THR	0	0.023	0.004	18.974	0.122	0.122	0.000	0.000	0.000	0.000
164	A	169	THR	0	0.019	0.008	21.525	0.399	0.399	0.000	0.000	0.000	0.000
165	A	170	PRO	0	0.027	0.007	20.307	-0.560	-0.560	0.000	0.000	0.000	0.000
166	A	171	GLU	-1	-0.857	-0.923	19.358	-12.351	-12.351	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.864	-0.939	18.376	-13.901	-13.901	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.008	-0.033	16.051	-0.927	-0.927	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.952	-0.974	14.708	-15.161	-15.161	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.850	-0.915	14.882	-14.328	-14.328	0.000	0.000	0.000	0.000
171	A	176	PHE	0	0.017	0.000	12.576	-1.026	-1.026	0.000	0.000	0.000	0.000
172	A	177	VAL	0	0.009	0.027	10.494	-1.772	-1.772	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.012	0.005	9.990	-1.758	-1.758	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.102	-0.080	9.925	-0.616	-0.616	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.016	-0.001	6.342	-1.122	-1.122	0.000	0.000	0.000	0.000
178	A	183	TRP	0	-0.014	-0.020	5.839	1.473	1.473	0.000	0.000	0.000	0.000
179	A	184	LEU	0	0.032	0.016	9.507	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	185	ALA	0	0.011	0.008	12.979	0.437	0.437	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.012	0.000	16.091	0.492	0.492	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.053	0.037	19.022	0.290	0.290	0.000	0.000	0.000	0.000
183	A	188	PHE	0	-0.027	-0.048	22.117	0.255	0.255	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.076	0.039	25.155	0.338	0.338	0.000	0.000	0.000	0.000
185	A	190	ASN	0	-0.036	-0.026	21.987	0.615	0.615	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.015	-0.009	26.473	0.019	0.019	0.000	0.000	0.000	0.000
187	A	192	HIS	0	-0.033	-0.014	21.104	-0.484	-0.484	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.009	0.003	26.086	0.371	0.371	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.058	-0.045	29.037	0.014	0.014	0.000	0.000	0.000	0.000
190	A	195	TYR	0	0.051	0.016	27.010	0.084	0.084	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.013	0.015	33.071	0.149	0.149	0.000	0.000	0.000	0.000
192	A	197	PRO	0	-0.017	-0.025	36.814	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	198	ARG	1	0.922	0.986	30.539	9.300	9.300	0.000	0.000	0.000	0.000
194	A	199	GLY	0	0.020	0.015	35.423	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.008	-0.016	29.762	-0.123	-0.123	0.000	0.000	0.000	0.000
196	A	201	GLN	0	-0.063	-0.022	32.038	0.059	0.059	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.022	-0.006	26.535	-0.178	-0.178	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.783	-0.884	27.478	-9.823	-9.823	0.000	0.000	0.000	0.000
199	A	204	TYR	0	0.034	-0.018	26.462	-0.425	-0.425	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.885	-0.920	26.520	-9.312	-9.312	0.000	0.000	0.000	0.000
201	A	206	ARG	1	0.794	0.890	23.870	10.461	10.461	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.010	0.007	20.405	-0.342	-0.342	0.000	0.000	0.000	0.000
203	A	208	GLN	0	0.041	0.016	21.573	-0.616	-0.616	0.000	0.000	0.000	0.000
204	A	209	ARG	1	0.864	0.910	22.605	9.670	9.670	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.010	0.009	17.775	-0.191	-0.191	0.000	0.000	0.000	0.000
206	A	211	ASN	0	0.004	-0.017	18.167	-1.363	-1.363	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.906	-0.948	18.570	-12.268	-12.268	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.008	0.028	19.304	-0.145	-0.145	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.036	-0.028	14.072	-0.634	-0.634	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.030	0.032	13.762	-1.212	-1.212	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.959	-0.978	14.636	-15.434	-15.434	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.807	0.891	11.287	16.195	16.195	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.021	-0.007	8.300	-2.213	-2.213	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.010	0.008	9.621	1.392	1.392	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.024	0.010	11.571	-0.375	-0.375	0.000	0.000	0.000	0.000
216	A	221	VAL	0	-0.039	-0.023	12.742	0.033	0.033	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	-0.002	15.806	0.525	0.525	0.000	0.000	0.000	0.000
218	A	223	HIS	0	0.048	0.009	15.467	0.813	0.813	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.061	0.031	20.657	0.407	0.407	0.000	0.000	0.000	0.000
220	A	225	ALA	0	0.014	0.008	22.905	0.531	0.531	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.777	-0.877	24.817	-11.128	-11.128	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.058	-0.029	27.138	0.240	0.240	0.000	0.000	0.000	0.000
223	A	228	PHE	0	-0.004	0.002	24.877	0.282	0.282	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.015	-0.011	29.401	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.860	0.923	28.046	10.267	10.267	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.845	-0.917	29.133	-9.128	-9.128	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.082	-0.029	27.301	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	233	PHE	0	0.063	0.022	23.986	-0.358	-0.358	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.827	-0.913	24.825	-11.094	-11.094	0.000	0.000	0.000	0.000
230	A	235	LYS	1	0.880	0.952	25.835	8.977	8.977	0.000	0.000	0.000	0.000
231	A	236	CYS	0	-0.020	-0.017	22.374	-0.068	-0.068	0.000	0.000	0.000	0.000
232	A	237	ILE	0	-0.003	0.011	21.020	-0.493	-0.493	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.958	-0.972	21.330	-11.299	-11.299	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.798	0.902	22.216	10.582	10.582	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.045	0.012	18.237	-0.306	-0.306	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.106	-0.038	16.601	-0.950	-0.950	0.000	0.000	0.000	0.000
237	A	242	ALA	0	0.045	0.021	13.860	0.294	0.294	0.000	0.000	0.000	0.000
238	A	243	LYS	1	0.775	0.878	11.898	19.212	19.212	0.000	0.000	0.000	0.000
239	A	244	VAL	0	0.021	0.009	15.703	0.385	0.385	0.000	0.000	0.000	0.000
240	A	245	ASN	0	0.006	0.024	15.991	-0.592	-0.592	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.032	-0.012	19.116	0.679	0.679	0.000	0.000	0.000	0.000
242	A	247	ASN	0	0.036	-0.003	21.883	-0.291	-0.291	0.000	0.000	0.000	0.000
243	A	248	ARG	1	0.833	0.908	24.328	11.091	11.091	0.000	0.000	0.000	0.000
244	A	249	ALA	0	-0.056	-0.024	27.183	0.380	0.380	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.011	-0.006	25.089	0.216	0.216	0.000	0.000	0.000	0.000
246	A	251	ASN	0	-0.001	-0.038	24.720	0.476	0.476	0.000	0.000	0.000	0.000
247	A	252	ASN	0	0.002	-0.004	28.842	0.199	0.199	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.809	-0.883	31.517	-8.333	-8.333	0.000	0.000	0.000	0.000
249	A	254	TYR	0	0.020	0.000	30.591	0.289	0.289	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.007	-0.007	32.435	0.269	0.269	0.000	0.000	0.000	0.000
251	A	256	LYS	1	0.786	0.883	34.842	8.573	8.573	0.000	0.000	0.000	0.000
252	A	257	VAL	0	-0.015	-0.015	36.014	0.252	0.252	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.014	-0.007	34.543	0.277	0.277	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.828	0.907	38.106	7.889	7.889	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.824	-0.905	40.610	-7.241	-7.241	0.000	0.000	0.000	0.000
256	A	261	LYS	1	0.859	0.923	40.907	7.554	7.554	0.000	0.000	0.000	0.000
257	A	262	ALA	0	0.040	0.026	40.634	0.053	0.053	0.000	0.000	0.000	0.000
258	A	263	GLY	0	-0.045	-0.023	42.427	0.142	0.142	0.000	0.000	0.000	0.000
259	A	264	SER	0	-0.026	-0.006	45.022	0.208	0.208	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.018	-0.005	41.442	0.058	0.058	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.002	0.002	43.028	-0.054	-0.054	0.000	0.000	0.000	0.000
262	A	267	ILE	0	0.057	0.021	38.087	-0.152	-0.152	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.004	-0.001	37.862	-0.184	-0.184	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.902	0.931	37.527	7.536	7.536	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.005	0.007	37.999	-0.108	-0.108	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.879	0.912	33.313	8.884	8.884	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.883	-0.917	33.575	-8.393	-8.393	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.814	-0.903	34.603	-7.724	-7.724	0.000	0.000	0.000	0.000
269	A	274	VAL	0	-0.001	0.013	32.262	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	275	THR	0	-0.036	-0.024	29.114	-0.318	-0.318	0.000	0.000	0.000	0.000
271	A	276	ASN	0	-0.003	-0.016	30.394	-0.419	-0.419	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.002	0.014	32.570	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	278	MET	0	-0.033	-0.003	27.796	-0.178	-0.178	0.000	0.000	0.000	0.000
274	A	279	GLN	0	-0.017	-0.017	27.813	-0.214	-0.214	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.031	0.015	28.596	-0.186	-0.186	0.000	0.000	0.000	0.000
276	A	281	ALA	0	-0.046	-0.019	29.256	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	282	VAL	0	0.039	0.010	23.451	-0.146	-0.146	0.000	0.000	0.000	0.000
278	A	283	GLU	-1	-0.810	-0.899	25.733	-10.310	-10.310	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.895	0.956	27.794	9.997	9.997	0.000	0.000	0.000	0.000
280	A	285	ILE	0	-0.016	-0.008	22.846	0.063	0.063	0.000	0.000	0.000	0.000
281	A	286	MET	0	-0.032	0.004	21.508	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.771	-0.835	24.777	-10.280	-10.280	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.073	-0.036	27.120	0.107	0.107	0.000	0.000	0.000	0.000
284	A	289	ILE	0	-0.015	-0.013	20.340	0.083	0.083	0.000	0.000	0.000	0.000
285	A	290	ASP	-1	-0.826	-0.896	22.721	-11.490	-11.490	0.000	0.000	0.000	0.000
286	A	291	SER	0	-0.009	-0.016	20.365	-0.092	-0.092	0.000	0.000	0.000	0.000
287	A	292	THR	0	-0.017	-0.049	22.143	-0.371	-0.371	0.000	0.000	0.000	0.000
288	A	293	GLY	0	-0.025	-0.005	25.270	0.122	0.122	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.868	0.935	20.725	12.098	12.098	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.014	-0.008	20.112	-0.465	-0.465	0.000	0.000	0.000	0.000
291	A	296	GLU	-1	-1.005	-0.981	21.062	-11.134	-11.134	0.000	0.000	0.000	0.000
292	A	297	PHE	0	-0.072	-0.037	20.803	0.099	0.099	0.000	0.000	0.000	0.000
293	A	298	MET	-1	-0.943	-0.952	15.218	-16.970	-16.970	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)