FMO DATABASE

FMODB ID: YMZL2

Calculation Name: 3OTD-A-Xray549

Preferred Name:

Target Type:

Ligand Name: iodide ion

Ligand 3-letter code: IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OTD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NWX6

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3154311.05729
FMO2-HF: Nuclear repulsion	3055042.673208
FMO2-HF: Total energy	-99268.384081
FMO2-MP2: Total energy	-99558.064916

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-54.135	-51.855	-0.014	-1	-1.266	-0.005

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.845 / q_NPA : 1.894

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	5	LYS	1	0.977	1.004	3.838	65.647	67.927	-0.014	-1.000	-1.266	-0.005
4	A	6	PHE	0	0.043	0.000	5.727	5.749	5.749	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.910	-0.948	5.755	-70.935	-70.935	0.000	0.000	0.000	0.000
6	A	8	TYR	0	0.054	0.033	8.230	3.058	3.058	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.013	0.000	10.349	3.143	3.143	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.884	0.922	9.573	51.745	51.745	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.914	-0.949	12.344	-44.823	-44.823	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.071	-0.034	14.828	1.741	1.741	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.913	-0.949	17.137	-30.302	-30.302	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.015	0.000	19.008	-0.259	-0.259	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.851	-0.913	22.196	-23.931	-23.931	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.762	-0.848	24.208	-23.100	-23.100	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.057	-0.039	26.495	0.621	0.621	0.000	0.000	0.000	0.000
16	A	18	CYS	0	-0.062	-0.021	28.833	0.729	0.729	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.019	0.012	32.546	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.048	0.024	33.480	0.276	0.276	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.031	-0.029	35.131	0.078	0.078	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.040	0.009	37.839	0.614	0.614	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.017	0.000	38.380	-0.522	-0.522	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.012	0.000	34.493	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.002	-0.002	37.840	0.196	0.196	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.007	0.008	35.285	-0.282	-0.282	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.787	0.859	38.097	14.403	14.403	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.010	0.004	36.744	-0.437	-0.437	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.769	-0.854	40.493	-14.020	-14.020	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.063	0.024	41.746	-0.345	-0.345	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.942	0.971	38.113	16.042	16.042	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.069	-0.047	42.462	0.091	0.091	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.025	0.017	43.152	0.140	0.140	0.000	0.000	0.000	0.000
32	A	34	HIS	0	0.043	0.046	47.379	0.031	0.031	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.989	0.983	46.934	13.042	13.042	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.019	0.015	44.868	0.078	0.078	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.050	0.023	48.564	0.115	0.115	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.908	-0.951	51.930	-10.983	-10.983	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.847	0.927	48.241	12.750	12.750	0.000	0.000	0.000	0.000
38	A	40	HIS	0	-0.029	-0.001	47.046	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.060	-0.026	52.200	0.170	0.170	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.007	-0.002	49.353	0.048	0.048	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.004	0.004	55.457	0.126	0.126	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.874	0.943	55.601	10.926	10.926	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.006	0.001	60.032	0.178	0.178	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.039	-0.031	57.188	-0.368	-0.368	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.718	-0.833	54.689	-11.130	-11.130	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.036	0.011	54.608	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.860	0.930	52.979	11.104	11.104	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.032	0.020	50.172	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.008	0.005	49.500	-0.271	-0.271	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.008	-0.002	50.156	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.014	0.034	45.112	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	54	MET	0	-0.018	0.005	44.854	-0.466	-0.466	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.011	0.001	45.185	-0.298	-0.298	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.931	0.988	43.424	13.936	13.936	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.077	-0.025	41.504	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.006	-0.005	41.191	-0.411	-0.411	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.028	-0.031	42.118	-0.223	-0.223	0.000	0.000	0.000	0.000
58	A	60	THR	0	0.022	0.003	38.516	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.041	-0.019	36.960	-0.448	-0.448	0.000	0.000	0.000	0.000
60	A	62	MET	0	-0.072	-0.043	37.758	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.893	-0.946	39.663	-14.365	-14.365	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.936	-0.964	34.834	-17.261	-17.261	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.091	-0.031	32.342	-0.836	-0.836	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.845	-0.924	31.985	-18.866	-18.866	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.816	-0.916	35.130	-17.777	-17.777	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.049	-0.004	37.039	0.315	0.315	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.004	0.001	39.717	0.187	0.187	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.011	-0.005	43.328	0.368	0.368	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.011	0.010	43.299	-0.397	-0.397	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.051	-0.060	45.069	0.322	0.322	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.051	0.030	46.545	-0.331	-0.331	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.091	-0.058	48.250	0.384	0.384	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.039	0.026	49.594	-0.186	-0.186	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.871	-0.941	46.914	-12.833	-12.833	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.831	-0.881	45.093	-13.679	-13.679	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.030	-0.009	43.113	0.209	0.209	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.038	-0.004	42.392	-0.446	-0.446	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.016	0.007	39.335	0.272	0.272	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.000	0.002	40.217	-0.313	-0.313	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.022	0.009	34.653	0.088	0.088	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.809	0.894	38.262	15.793	15.793	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.983	1.000	37.859	14.033	14.033	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.912	0.983	37.145	15.710	15.710	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.098	-0.059	33.789	-0.788	-0.788	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.004	-0.032	29.786	-0.748	-0.748	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.026	0.005	28.948	-1.094	-1.094	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.045	0.011	24.139	-1.086	-1.086	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.906	0.936	22.814	25.778	25.778	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.784	0.869	26.964	18.366	18.366	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.822	0.920	20.460	27.655	27.655	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.077	0.025	27.606	0.273	0.273	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.030	-0.047	25.967	0.275	0.275	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.899	0.972	21.938	26.210	26.210	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.034	0.026	28.114	0.291	0.291	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.001	-0.002	30.552	0.567	0.567	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.041	-0.044	27.340	0.219	0.219	0.000	0.000	0.000	0.000
97	A	99	HIS	0	-0.010	0.025	26.524	0.490	0.490	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.037	0.026	31.075	0.419	0.419	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.012	0.000	33.208	0.429	0.429	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.076	-0.058	30.972	0.348	0.348	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.062	0.037	33.035	0.401	0.401	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.028	0.026	35.037	0.530	0.530	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.006	-0.010	35.646	0.429	0.429	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.025	-0.014	34.748	0.407	0.407	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.017	-0.007	36.852	0.426	0.426	0.000	0.000	0.000	0.000
106	A	108	TYR	0	0.030	-0.007	39.985	0.459	0.459	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.057	-0.038	39.141	0.356	0.356	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.057	-0.017	39.470	0.237	0.237	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.035	0.005	41.004	0.295	0.295	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.033	-0.012	44.632	0.259	0.259	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.885	0.905	46.525	12.495	12.495	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.884	-0.926	47.396	-12.760	-12.760	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.037	-0.020	48.071	0.264	0.264	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.066	-0.044	49.588	0.295	0.295	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.897	-0.929	51.590	-11.190	-11.190	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.907	-0.950	53.564	-10.882	-10.882	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.058	-0.024	51.597	0.150	0.150	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.031	0.017	49.738	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.020	0.022	42.848	0.041	0.041	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.024	-0.037	46.425	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.052	-0.039	42.416	0.067	0.067	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.037	0.030	38.500	0.160	0.160	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.006	0.004	40.318	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.021	-0.008	37.939	-0.403	-0.403	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.001	-0.017	37.641	0.435	0.435	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.927	-0.959	37.188	-16.451	-16.451	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.018	-0.003	36.469	0.173	0.173	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.848	0.924	36.089	14.625	14.625	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.030	0.007	33.271	0.080	0.080	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.044	-0.017	36.317	0.060	0.060	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.012	0.006	35.498	-0.111	-0.111	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.005	-0.004	38.846	0.267	0.267	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.016	0.001	42.086	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.005	-0.007	43.033	0.215	0.215	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.095	0.036	46.266	-0.295	-0.295	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.033	-0.015	48.147	0.129	0.129	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.006	-0.004	46.333	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.007	0.015	44.078	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.931	0.974	47.041	11.824	11.824	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.833	-0.892	50.450	-11.981	-11.981	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.028	-0.028	44.468	0.080	0.080	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.018	-0.001	46.420	0.052	0.052	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.012	-0.010	49.654	0.247	0.247	0.000	0.000	0.000	0.000
144	A	146	TRP	0	-0.037	-0.013	46.825	0.069	0.069	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.750	0.841	47.447	12.973	12.973	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.064	0.023	50.992	0.248	0.248	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.014	-0.015	54.142	0.242	0.242	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.853	-0.906	52.304	-11.973	-11.973	0.000	0.000	0.000	0.000
149	A	151	CYS	0	0.008	0.022	53.737	0.173	0.173	0.000	0.000	0.000	0.000
150	A	152	HIS	0	0.007	0.010	55.336	0.142	0.142	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.003	-0.008	57.585	0.190	0.190	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.016	-0.014	54.242	0.288	0.288	0.000	0.000	0.000	0.000
153	A	155	ASN	0	0.048	0.029	57.936	0.080	0.080	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.046	-0.002	59.655	0.188	0.188	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.015	-0.011	60.650	0.228	0.228	0.000	0.000	0.000	0.000
156	A	158	ASN	0	0.012	-0.008	56.905	0.193	0.193	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.003	-0.022	61.381	0.085	0.085	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.022	0.012	64.135	0.129	0.129	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.015	-0.011	61.334	0.106	0.106	0.000	0.000	0.000	0.000
160	A	162	TRP	0	0.009	-0.023	58.816	0.061	0.061	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.039	0.051	64.626	0.052	0.052	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.011	-0.009	68.175	0.117	0.117	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.050	-0.016	63.949	0.078	0.078	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.100	-0.061	63.915	0.017	0.017	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.045	-0.015	68.275	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.005	0.002	71.693	0.105	0.105	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.014	0.012	71.444	0.097	0.097	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.069	-0.026	70.137	0.012	0.012	0.000	0.000	0.000	0.000
169	A	171	THR	0	0.013	-0.026	67.727	-0.184	-0.184	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.049	-0.002	62.972	0.028	0.028	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.011	0.011	65.125	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	174	GLN	0	0.049	0.046	66.411	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.041	0.029	66.279	0.073	0.073	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.015	-0.008	61.763	0.050	0.050	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.006	-0.006	65.851	0.008	0.008	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.914	0.957	68.969	8.797	8.797	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.036	0.019	65.707	0.077	0.077	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.010	0.017	64.292	0.005	0.005	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.016	-0.007	66.732	0.141	0.141	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.052	-0.018	68.023	0.020	0.020	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.002	-0.017	67.264	-0.207	-0.207	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.003	-0.011	65.651	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.013	0.005	67.445	0.018	0.018	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.781	-0.893	70.894	-8.860	-8.860	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.857	0.934	64.187	9.771	9.771	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.018	-0.012	68.122	0.038	0.038	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.863	-0.911	70.837	-8.255	-8.255	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.004	0.001	71.124	0.067	0.067	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.026	-0.010	67.120	0.023	0.023	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.034	-0.005	71.726	0.054	0.054	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.025	-0.046	74.944	0.105	0.105	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.960	-0.976	74.623	-8.444	-8.444	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.030	-0.026	71.499	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.064	-0.019	74.065	0.076	0.076	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.008	0.002	68.677	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.028	0.012	71.618	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.081	0.037	62.101	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.038	-0.031	66.646	-0.275	-0.275	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.081	-0.046	67.475	0.036	0.036	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.852	-0.917	63.681	-9.801	-9.801	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.021	0.020	60.931	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.001	-0.012	60.004	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.016	0.002	54.714	-0.115	-0.115	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.001	-0.014	56.193	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.850	0.934	58.136	9.902	9.902	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.847	0.929	57.203	10.862	10.862	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.056	0.055	53.301	-0.228	-0.228	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.042	-0.025	50.630	0.280	0.280	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.013	0.004	49.919	-0.269	-0.269	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.034	-0.007	45.565	0.132	0.132	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.033	0.002	47.193	-0.248	-0.248	0.000	0.000	0.000	0.000
212	A	214	TRP	0	-0.036	-0.015	41.070	0.242	0.242	0.000	0.000	0.000	0.000
213	A	215	GLN	-1	-0.880	-0.938	47.593	-12.236	-12.236	0.000	0.000	0.000	0.000
214	A	243	THR	0	-0.033	-0.016	46.110	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	244	LYS	1	0.850	0.909	45.385	13.355	13.355	0.000	0.000	0.000	0.000
216	A	245	PRO	0	0.021	0.034	43.824	0.235	0.235	0.000	0.000	0.000	0.000
217	A	246	VAL	0	0.033	0.011	46.809	0.080	0.080	0.000	0.000	0.000	0.000
218	A	247	PRO	0	0.000	-0.017	50.490	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.002	0.013	51.978	0.270	0.270	0.000	0.000	0.000	0.000
220	A	249	HIS	0	-0.038	-0.033	53.974	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	250	CYS	0	-0.001	0.009	56.061	0.189	0.189	0.000	0.000	0.000	0.000
222	A	251	ASP	-1	-0.819	-0.915	56.937	-10.958	-10.958	0.000	0.000	0.000	0.000
223	A	252	ILE	0	-0.006	-0.006	51.429	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	253	ILE	0	0.004	0.026	54.713	-0.167	-0.167	0.000	0.000	0.000	0.000
225	A	254	GLY	0	0.002	0.000	56.990	0.035	0.035	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.914	-0.987	57.787	-11.071	-11.071	0.000	0.000	0.000	0.000
227	A	256	ALA	0	-0.047	-0.014	58.618	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	257	PHE	0	0.096	0.040	51.508	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	258	TRP	0	0.011	-0.031	49.514	-0.190	-0.190	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.881	0.941	55.097	10.528	10.528	0.000	0.000	0.000	0.000
231	A	260	GLU	-1	-0.906	-0.930	57.534	-10.900	-10.900	0.000	0.000	0.000	0.000
232	A	261	HIS	1	0.764	0.881	52.208	11.690	11.690	0.000	0.000	0.000	0.000
233	A	262	PRO	0	0.037	0.032	52.049	-0.230	-0.230	0.000	0.000	0.000	0.000
234	A	263	GLU	-1	-0.821	-0.920	49.138	-12.556	-12.556	0.000	0.000	0.000	0.000
235	A	264	ILE	0	-0.055	-0.021	46.635	-0.355	-0.355	0.000	0.000	0.000	0.000
236	A	265	LEU	0	-0.072	-0.048	46.338	-0.312	-0.312	0.000	0.000	0.000	0.000
237	A	266	ASP	-1	-0.898	-0.956	47.631	-12.593	-12.593	0.000	0.000	0.000	0.000
238	A	267	GLU	-1	-0.817	-0.886	41.914	-15.427	-15.427	0.000	0.000	0.000	0.000
239	A	268	ASP	-1	-0.932	-0.971	42.158	-14.595	-14.595	0.000	0.000	0.000	0.000
240	A	269	SER	-1	-0.917	-0.961	39.257	-15.940	-15.940	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)