FMO DATABASE

FMODB ID: LQK89

Calculation Name: 1XP4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: iodide ion

Ligand 3-letter code: IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DQ99

Base Structure: X-ray

Registration Date: 2025-10-03

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	369
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5653845.551574
FMO2-HF: Nuclear repulsion	5513034.145621
FMO2-HF: Total energy	-140811.405953
FMO2-MP2: Total energy	-141223.414213

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:25:PHE)

Summations of interaction energy for fragment #1(A:25:PHE)

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.
-182.977	-167.332	13.423	-6.812	-22.254	-0.044

Interaction energy analysis for fragmet #1(A:25:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.918

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	27	ILE	0	0.033	0.041	2.656	-1.605	3.273	1.407	-1.626	-4.658	0.005
4	A	28	ALA	0	0.019	0.015	3.534	2.031	1.957	0.088	0.294	-0.307	0.002
20	A	44	TYR	0	0.015	-0.026	2.770	-7.935	-5.141	2.644	-1.345	-4.093	-0.019
258	A	282	THR	0	0.009	-0.010	3.936	-4.511	-4.222	0.000	-0.093	-0.196	-0.001
260	A	284	SER	0	0.000	0.004	2.532	-6.149	-4.807	1.017	-0.879	-1.481	-0.013
261	A	285	LEU	0	-0.020	-0.018	2.235	-6.245	-3.923	2.951	-1.680	-3.593	0.000
262	A	286	MET	0	-0.007	0.003	3.346	0.775	0.098	0.067	1.046	-0.435	0.000
264	A	288	TYR	0	-0.041	0.000	2.821	-11.781	-7.260	5.250	-2.507	-7.264	-0.018
265	A	289	ILE	0	0.018	0.011	4.730	0.217	0.467	-0.001	-0.022	-0.227	0.000
5	A	29	ALA	0	0.063	0.028	6.600	2.331	2.331	0.000	0.000	0.000	0.000
6	A	30	LYS	1	0.861	0.942	8.144	17.388	17.388	0.000	0.000	0.000	0.000
7	A	31	HIS	1	0.846	0.927	10.042	18.819	18.819	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.002	-0.006	5.752	0.201	0.201	0.000	0.000	0.000	0.000
9	A	33	ILE	0	-0.009	-0.002	7.455	-0.710	-0.710	0.000	0.000	0.000	0.000
10	A	34	ALA	0	-0.010	0.002	6.576	0.439	0.439	0.000	0.000	0.000	0.000
11	A	35	VAL	0	0.044	0.011	8.218	-0.700	-0.700	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.729	-0.830	11.553	-15.360	-15.360	0.000	0.000	0.000	0.000
13	A	37	ALA	0	0.003	0.004	14.167	0.501	0.501	0.000	0.000	0.000	0.000
14	A	38	ASN	0	0.029	0.004	16.915	0.878	0.878	0.000	0.000	0.000	0.000
15	A	39	THR	0	-0.012	-0.042	17.461	0.264	0.264	0.000	0.000	0.000	0.000
16	A	40	GLY	0	0.021	0.011	16.317	0.430	0.430	0.000	0.000	0.000	0.000
17	A	41	LYS	1	0.823	0.898	12.920	19.555	19.555	0.000	0.000	0.000	0.000
18	A	42	ILE	0	-0.039	-0.018	9.588	-0.619	-0.619	0.000	0.000	0.000	0.000
19	A	43	LEU	0	-0.026	-0.009	8.410	-0.393	-0.393	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.916	-0.972	5.815	-25.134	-25.134	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.840	0.934	5.827	27.871	27.871	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.857	-0.930	7.654	-18.236	-18.236	0.000	0.000	0.000	0.000
24	A	48	ALA	0	0.046	0.027	10.077	1.145	1.145	0.000	0.000	0.000	0.000
25	A	49	THR	0	0.025	0.004	11.651	0.811	0.811	0.000	0.000	0.000	0.000
26	A	50	GLN	0	0.026	0.021	15.099	0.390	0.390	0.000	0.000	0.000	0.000
27	A	51	PRO	0	-0.024	-0.017	16.416	-0.382	-0.382	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.037	-0.022	15.191	0.302	0.302	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.818	-0.932	18.528	-12.722	-12.722	0.000	0.000	0.000	0.000
30	A	54	ILE	0	-0.017	-0.004	17.078	-0.673	-0.673	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.066	0.034	18.753	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	56	SER	0	0.007	0.005	21.120	0.294	0.294	0.000	0.000	0.000	0.000
33	A	57	ILE	0	-0.015	0.000	15.219	0.115	0.115	0.000	0.000	0.000	0.000
34	A	58	THR	0	-0.018	-0.007	19.632	0.075	0.075	0.000	0.000	0.000	0.000
35	A	59	LYS	1	0.786	0.884	22.756	10.774	10.774	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.006	0.004	17.949	0.247	0.247	0.000	0.000	0.000	0.000
37	A	61	ILE	0	0.018	0.005	22.098	0.209	0.209	0.000	0.000	0.000	0.000
38	A	62	THR	0	-0.029	-0.023	24.587	0.287	0.287	0.000	0.000	0.000	0.000
39	A	63	VAL	0	0.042	0.006	25.429	0.312	0.312	0.000	0.000	0.000	0.000
40	A	64	TYR	0	0.001	0.008	24.881	0.250	0.250	0.000	0.000	0.000	0.000
41	A	65	LEU	0	0.022	0.012	27.342	0.231	0.231	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.008	0.006	30.213	0.299	0.299	0.000	0.000	0.000	0.000
43	A	67	TYR	0	0.016	-0.012	27.266	0.306	0.306	0.000	0.000	0.000	0.000
44	A	68	GLU	-1	-0.816	-0.898	31.226	-8.767	-8.767	0.000	0.000	0.000	0.000
45	A	69	ALA	0	-0.026	-0.014	32.898	0.253	0.253	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.067	-0.034	32.874	0.206	0.206	0.000	0.000	0.000	0.000
47	A	71	GLU	-1	-0.834	-0.882	33.230	-8.497	-8.497	0.000	0.000	0.000	0.000
48	A	72	ASN	0	-0.050	-0.028	36.050	0.217	0.217	0.000	0.000	0.000	0.000
49	A	73	GLY	0	-0.006	0.012	38.687	0.201	0.201	0.000	0.000	0.000	0.000
50	A	74	SER	0	-0.060	-0.026	39.282	0.130	0.130	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.019	-0.009	35.610	0.117	0.117	0.000	0.000	0.000	0.000
52	A	76	THR	0	0.025	0.019	39.303	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.073	0.019	33.777	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	78	SER	0	0.013	-0.004	37.646	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	79	THR	0	-0.014	-0.010	40.259	0.190	0.190	0.000	0.000	0.000	0.000
56	A	80	PRO	0	0.030	0.014	40.514	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	81	VAL	0	-0.038	-0.014	37.973	0.049	0.049	0.000	0.000	0.000	0.000
58	A	82	ASP	-1	-0.921	-0.960	41.071	-6.541	-6.541	0.000	0.000	0.000	0.000
59	A	83	ILE	0	-0.041	-0.014	37.360	-0.177	-0.177	0.000	0.000	0.000	0.000
60	A	84	SER	0	0.026	-0.019	40.590	0.122	0.122	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.824	-0.914	41.019	-6.530	-6.530	0.000	0.000	0.000	0.000
62	A	86	TYR	0	-0.044	-0.032	34.217	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	87	PRO	0	0.014	0.001	36.289	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	88	TYR	0	-0.010	-0.020	36.908	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	89	GLN	0	0.005	0.011	38.860	0.059	0.059	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.007	0.019	32.356	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	91	THR	0	-0.086	-0.065	34.412	-0.213	-0.213	0.000	0.000	0.000	0.000
68	A	92	THR	0	-0.072	-0.031	35.928	0.034	0.034	0.000	0.000	0.000	0.000
69	A	93	ASN	0	-0.010	-0.017	36.773	0.016	0.016	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.022	-0.017	33.190	0.058	0.058	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.932	-0.933	29.910	-8.642	-8.642	0.000	0.000	0.000	0.000
72	A	96	ALA	0	-0.016	-0.014	27.907	-0.374	-0.374	0.000	0.000	0.000	0.000
73	A	97	SER	0	-0.039	-0.029	25.393	0.071	0.071	0.000	0.000	0.000	0.000
74	A	98	ASN	0	0.032	0.004	27.468	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	99	ILE	0	-0.008	0.011	30.660	-0.101	-0.101	0.000	0.000	0.000	0.000
76	A	100	PRO	0	0.040	0.009	33.173	0.078	0.078	0.000	0.000	0.000	0.000
77	A	101	MET	0	-0.004	0.002	33.415	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	102	GLU	-1	-0.825	-0.892	38.870	-6.707	-6.707	0.000	0.000	0.000	0.000
79	A	103	ALA	0	-0.042	-0.009	42.167	0.148	0.148	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.844	0.907	41.893	6.654	6.654	0.000	0.000	0.000	0.000
81	A	105	ASN	0	-0.050	-0.021	42.401	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	106	TYR	0	0.026	0.017	38.044	0.036	0.036	0.000	0.000	0.000	0.000
83	A	107	THR	0	-0.039	-0.015	37.652	0.087	0.087	0.000	0.000	0.000	0.000
84	A	108	VAL	0	0.010	0.002	35.199	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	109	GLU	-1	-0.907	-0.960	33.602	-8.240	-8.240	0.000	0.000	0.000	0.000
86	A	110	GLU	-1	-0.803	-0.894	32.785	-7.652	-7.652	0.000	0.000	0.000	0.000
87	A	111	LEU	0	0.025	0.011	32.701	-0.236	-0.236	0.000	0.000	0.000	0.000
88	A	112	LEU	0	0.001	0.019	28.366	-0.307	-0.307	0.000	0.000	0.000	0.000
89	A	113	GLU	-1	-0.743	-0.835	28.421	-9.495	-9.495	0.000	0.000	0.000	0.000
90	A	114	ALA	0	0.013	0.003	27.794	-0.323	-0.323	0.000	0.000	0.000	0.000
91	A	115	THR	0	-0.060	-0.038	26.464	-0.240	-0.240	0.000	0.000	0.000	0.000
92	A	116	LEU	0	-0.029	-0.028	23.114	-0.442	-0.442	0.000	0.000	0.000	0.000
93	A	117	VAL	0	-0.016	0.011	22.997	-0.441	-0.441	0.000	0.000	0.000	0.000
94	A	118	SER	0	0.010	-0.026	23.593	-0.213	-0.213	0.000	0.000	0.000	0.000
95	A	119	SER	0	-0.039	-0.010	22.991	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.024	0.021	24.917	0.033	0.033	0.000	0.000	0.000	0.000
97	A	121	ASN	0	0.024	0.002	26.891	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	122	SER	0	0.046	-0.017	29.699	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	123	ALA	0	-0.019	0.001	30.871	0.195	0.195	0.000	0.000	0.000	0.000
100	A	124	ALA	0	0.011	0.009	28.784	0.075	0.075	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.015	0.016	30.885	0.077	0.077	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.023	0.019	33.867	0.154	0.154	0.000	0.000	0.000	0.000
103	A	127	LEU	0	-0.029	-0.021	31.718	0.164	0.164	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.010	0.001	32.889	0.083	0.083	0.000	0.000	0.000	0.000
105	A	129	GLU	-1	-0.874	-0.919	34.755	-7.206	-7.206	0.000	0.000	0.000	0.000
106	A	130	LYS	1	0.820	0.915	37.803	7.066	7.066	0.000	0.000	0.000	0.000
107	A	131	ILE	0	-0.040	-0.014	34.180	0.111	0.111	0.000	0.000	0.000	0.000
108	A	132	ALA	0	-0.017	-0.011	36.777	0.063	0.063	0.000	0.000	0.000	0.000
109	A	133	GLY	0	-0.021	0.010	38.811	0.107	0.107	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.031	-0.056	39.442	0.011	0.011	0.000	0.000	0.000	0.000
111	A	135	GLU	-1	-0.670	-0.807	32.103	-8.849	-8.849	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.854	0.928	34.580	7.292	7.292	0.000	0.000	0.000	0.000
113	A	137	ASP	-1	-0.819	-0.889	35.704	-7.427	-7.427	0.000	0.000	0.000	0.000
114	A	138	PHE	0	0.043	0.022	29.984	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.002	-0.008	30.725	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	140	ASP	-1	-0.857	-0.903	31.558	-8.316	-8.316	0.000	0.000	0.000	0.000
117	A	141	MET	0	-0.008	0.002	33.229	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	142	MET	0	-0.014	0.008	26.605	-0.122	-0.122	0.000	0.000	0.000	0.000
119	A	143	ARG	1	0.806	0.908	28.210	8.576	8.576	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.003	0.001	29.367	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	145	LYS	1	0.798	0.887	27.329	9.089	9.089	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.009	-0.013	23.098	-0.334	-0.334	0.000	0.000	0.000	0.000
123	A	147	LEU	0	-0.020	-0.013	25.856	-0.256	-0.256	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.872	-0.915	28.451	-9.230	-9.230	0.000	0.000	0.000	0.000
125	A	149	TRP	0	-0.061	-0.032	23.297	-0.341	-0.341	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.020	0.016	23.679	-0.484	-0.484	0.000	0.000	0.000	0.000
127	A	151	ILE	0	-0.071	-0.022	20.993	-0.302	-0.302	0.000	0.000	0.000	0.000
128	A	152	GLN	0	-0.007	-0.011	23.638	0.579	0.579	0.000	0.000	0.000	0.000
129	A	153	ASP	0	-0.098	-0.085	20.447	0.044	0.044	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.014	0.022	22.859	-0.246	-0.246	0.000	0.000	0.000	0.000
131	A	155	THR	0	-0.064	-0.031	23.870	0.359	0.359	0.000	0.000	0.000	0.000
132	A	156	VAL	0	0.016	0.003	25.135	-0.289	-0.289	0.000	0.000	0.000	0.000
133	A	157	VAL	0	0.001	-0.002	27.580	0.354	0.354	0.000	0.000	0.000	0.000
134	A	158	ASN	0	0.021	0.008	28.164	0.083	0.083	0.000	0.000	0.000	0.000
135	A	159	THR	0	-0.012	-0.033	28.195	-0.329	-0.329	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.012	0.021	27.551	-0.353	-0.353	0.000	0.000	0.000	0.000
137	A	161	GLY	0	-0.014	-0.014	24.156	-0.386	-0.386	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.011	0.002	24.349	-0.362	-0.362	0.000	0.000	0.000	0.000
139	A	163	ASN	0	-0.028	-0.029	26.663	0.315	0.315	0.000	0.000	0.000	0.000
140	A	164	ASN	0	0.056	0.010	27.992	0.143	0.143	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.937	-0.966	31.191	-8.808	-8.808	0.000	0.000	0.000	0.000
142	A	166	THR	0	-0.099	-0.057	29.786	0.162	0.162	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.031	-0.010	31.364	0.093	0.093	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.000	0.014	34.631	0.256	0.256	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.958	-0.990	37.311	-7.142	-7.142	0.000	0.000	0.000	0.000
146	A	170	ASN	0	-0.085	-0.027	37.009	0.159	0.159	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.016	-0.002	34.336	-0.227	-0.227	0.000	0.000	0.000	0.000
148	A	172	TYR	0	-0.024	-0.033	33.997	0.223	0.223	0.000	0.000	0.000	0.000
149	A	173	PRO	0	0.008	-0.003	35.865	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	174	GLY	0	-0.020	-0.009	38.004	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.066	-0.028	32.663	-0.178	-0.178	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.932	0.942	31.515	9.393	9.393	0.000	0.000	0.000	0.000
153	A	177	LYS	1	0.990	0.977	33.214	7.360	7.360	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.870	-0.912	30.231	-9.359	-9.359	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-0.913	-0.950	28.481	-9.858	-9.858	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.769	-0.874	23.468	-11.434	-11.434	0.000	0.000	0.000	0.000
157	A	181	ASN	0	-0.015	-0.017	23.667	0.187	0.187	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.881	0.951	20.999	11.563	11.563	0.000	0.000	0.000	0.000
159	A	183	LEU	0	0.026	0.015	18.562	0.442	0.442	0.000	0.000	0.000	0.000
160	A	184	SER	0	-0.013	0.000	15.904	-0.715	-0.715	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.023	-0.005	11.148	0.210	0.210	0.000	0.000	0.000	0.000
162	A	186	TYR	0	0.010	-0.007	13.238	0.063	0.063	0.000	0.000	0.000	0.000
163	A	187	ASP	-1	-0.759	-0.837	14.526	-13.584	-13.584	0.000	0.000	0.000	0.000
164	A	188	VAL	0	-0.003	-0.002	14.792	0.447	0.447	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.002	0.000	12.853	0.243	0.243	0.000	0.000	0.000	0.000
166	A	190	ILE	0	-0.003	0.012	14.875	0.329	0.329	0.000	0.000	0.000	0.000
167	A	191	VAL	0	-0.021	-0.004	18.459	0.507	0.507	0.000	0.000	0.000	0.000
168	A	192	ALA	0	-0.010	-0.007	16.160	0.442	0.442	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.887	0.935	17.281	13.958	13.958	0.000	0.000	0.000	0.000
170	A	194	ASN	0	-0.006	-0.007	18.858	0.208	0.208	0.000	0.000	0.000	0.000
171	A	195	LEU	0	0.002	0.000	21.451	0.439	0.439	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.038	-0.024	17.854	0.294	0.294	0.000	0.000	0.000	0.000
173	A	197	LYS	1	0.840	0.922	21.143	12.548	12.548	0.000	0.000	0.000	0.000
174	A	198	LYS	1	0.814	0.916	23.836	9.345	9.345	0.000	0.000	0.000	0.000
175	A	199	TYR	0	-0.040	-0.047	25.820	0.311	0.311	0.000	0.000	0.000	0.000
176	A	200	PRO	0	0.062	0.031	24.669	-0.156	-0.156	0.000	0.000	0.000	0.000
177	A	201	GLN	0	0.022	0.003	25.491	-0.304	-0.304	0.000	0.000	0.000	0.000
178	A	202	VAL	0	-0.013	0.002	22.708	0.047	0.047	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.001	0.008	20.083	-0.179	-0.179	0.000	0.000	0.000	0.000
180	A	204	GLU	-1	-0.863	-0.920	23.528	-10.535	-10.535	0.000	0.000	0.000	0.000
181	A	205	ILE	0	-0.032	-0.005	25.919	0.206	0.206	0.000	0.000	0.000	0.000
182	A	206	THR	0	-0.052	-0.054	20.527	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.851	0.917	21.269	10.909	10.909	0.000	0.000	0.000	0.000
184	A	208	LYS	1	0.800	0.907	22.625	9.221	9.221	0.000	0.000	0.000	0.000
185	A	209	PRO	0	0.024	0.011	22.757	-0.115	-0.115	0.000	0.000	0.000	0.000
186	A	210	SER	0	-0.035	-0.030	23.932	0.127	0.127	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.016	-0.041	27.426	0.065	0.065	0.000	0.000	0.000	0.000
188	A	212	THR	0	-0.061	-0.027	30.443	0.131	0.131	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.012	0.009	33.279	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.024	0.008	35.187	0.092	0.092	0.000	0.000	0.000	0.000
191	A	215	GLY	0	-0.033	-0.010	38.239	0.161	0.161	0.000	0.000	0.000	0.000
192	A	216	MET	0	-0.034	-0.005	33.398	0.031	0.031	0.000	0.000	0.000	0.000
193	A	217	THR	0	-0.003	-0.008	31.253	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	218	ILE	0	-0.032	0.000	29.089	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	219	THR	0	0.018	-0.012	24.592	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	220	SER	0	0.030	0.027	21.575	-0.131	-0.131	0.000	0.000	0.000	0.000
197	A	221	THR	0	-0.032	-0.021	19.778	0.039	0.039	0.000	0.000	0.000	0.000
198	A	222	ASN	0	-0.012	-0.014	15.978	-1.146	-1.146	0.000	0.000	0.000	0.000
199	A	223	TYR	0	0.042	-0.004	16.408	0.218	0.218	0.000	0.000	0.000	0.000
200	A	224	MET	0	-0.025	0.002	9.952	-0.425	-0.425	0.000	0.000	0.000	0.000
201	A	225	LEU	0	-0.008	0.021	15.457	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	226	GLU	-1	-0.839	-0.942	18.944	-12.118	-12.118	0.000	0.000	0.000	0.000
203	A	227	GLY	0	-0.029	-0.011	21.789	0.326	0.326	0.000	0.000	0.000	0.000
204	A	228	MET	0	-0.060	0.002	19.275	0.322	0.322	0.000	0.000	0.000	0.000
205	A	229	PRO	0	-0.003	-0.020	18.527	-0.404	-0.404	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.035	-0.010	13.417	-0.338	-0.338	0.000	0.000	0.000	0.000
207	A	231	TYR	0	-0.090	-0.029	14.020	-1.084	-1.084	0.000	0.000	0.000	0.000
208	A	232	ARG	1	0.754	0.850	9.022	22.087	22.087	0.000	0.000	0.000	0.000
209	A	233	GLY	0	0.040	0.020	14.556	0.279	0.279	0.000	0.000	0.000	0.000
210	A	234	GLY	0	0.015	0.006	16.139	-0.688	-0.688	0.000	0.000	0.000	0.000
211	A	235	PHE	0	-0.022	-0.021	10.398	-0.361	-0.361	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.800	-0.869	16.391	-12.915	-12.915	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.065	0.039	17.145	0.644	0.644	0.000	0.000	0.000	0.000
214	A	238	LEU	0	-0.038	-0.030	15.649	-0.825	-0.825	0.000	0.000	0.000	0.000
215	A	239	LYS	1	0.876	0.929	16.489	12.747	12.747	0.000	0.000	0.000	0.000
216	A	240	THR	0	-0.010	0.016	14.975	-0.569	-0.569	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.011	0.010	16.519	0.758	0.758	0.000	0.000	0.000	0.000
218	A	242	THR	0	-0.079	-0.052	16.973	-0.760	-0.760	0.000	0.000	0.000	0.000
219	A	243	THR	0	0.048	0.016	19.233	0.575	0.575	0.000	0.000	0.000	0.000
220	A	244	ASP	-1	-0.881	-0.938	19.993	-12.011	-12.011	0.000	0.000	0.000	0.000
221	A	245	LYS	1	0.880	0.961	20.638	10.515	10.515	0.000	0.000	0.000	0.000
222	A	246	ALA	0	0.011	0.000	17.360	-0.516	-0.516	0.000	0.000	0.000	0.000
223	A	247	GLY	0	0.006	0.019	15.676	-1.017	-1.017	0.000	0.000	0.000	0.000
224	A	248	GLU	-1	-0.855	-0.926	13.248	-15.538	-15.538	0.000	0.000	0.000	0.000
225	A	249	SER	0	-0.001	0.001	12.437	-1.441	-1.441	0.000	0.000	0.000	0.000
226	A	250	PHE	0	-0.039	-0.049	10.645	0.985	0.985	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.020	0.032	11.658	-1.202	-1.202	0.000	0.000	0.000	0.000
228	A	252	GLY	0	0.029	0.020	11.945	0.907	0.907	0.000	0.000	0.000	0.000
229	A	253	THR	0	-0.090	-0.045	12.831	-0.138	-0.138	0.000	0.000	0.000	0.000
230	A	254	THR	0	0.072	0.028	12.267	0.727	0.727	0.000	0.000	0.000	0.000
231	A	255	VAL	0	0.000	0.001	15.314	-0.216	-0.216	0.000	0.000	0.000	0.000
232	A	256	GLU	-1	-0.773	-0.840	11.489	-21.589	-21.589	0.000	0.000	0.000	0.000
233	A	257	LYS	1	0.852	0.896	12.452	20.826	20.826	0.000	0.000	0.000	0.000
234	A	258	GLY	0	0.029	0.023	17.187	0.186	0.186	0.000	0.000	0.000	0.000
235	A	259	MET	0	-0.003	0.003	11.754	0.530	0.530	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.814	0.872	15.370	13.710	13.710	0.000	0.000	0.000	0.000
237	A	261	VAL	0	-0.008	0.004	9.459	-0.218	-0.218	0.000	0.000	0.000	0.000
238	A	262	ILE	0	0.014	0.017	12.383	0.916	0.916	0.000	0.000	0.000	0.000
239	A	263	THR	0	0.000	-0.010	7.626	-1.734	-1.734	0.000	0.000	0.000	0.000
240	A	264	VAL	0	-0.008	0.003	8.895	1.626	1.626	0.000	0.000	0.000	0.000
241	A	265	VAL	0	0.002	-0.007	6.651	-2.135	-2.135	0.000	0.000	0.000	0.000
242	A	266	LEU	0	0.030	-0.017	9.324	1.322	1.322	0.000	0.000	0.000	0.000
243	A	267	ASN	0	0.005	0.025	10.937	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	268	ALA	0	-0.021	-0.015	9.377	-1.366	-1.366	0.000	0.000	0.000	0.000
245	A	269	ASP	-1	-0.895	-0.948	9.634	-21.992	-21.992	0.000	0.000	0.000	0.000
246	A	270	HIS	0	-0.030	-0.032	11.595	0.083	0.083	0.000	0.000	0.000	0.000
247	A	271	GLN	0	-0.038	-0.016	11.245	-0.329	-0.329	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.890	-0.936	14.521	-12.689	-12.689	0.000	0.000	0.000	0.000
249	A	273	ASN	0	-0.031	-0.018	15.168	-0.169	-0.169	0.000	0.000	0.000	0.000
250	A	274	ASN	0	-0.016	-0.005	12.277	-0.951	-0.951	0.000	0.000	0.000	0.000
251	A	275	PRO	0	0.097	0.040	14.519	-0.744	-0.744	0.000	0.000	0.000	0.000
252	A	276	TYR	0	0.000	0.001	13.776	0.201	0.201	0.000	0.000	0.000	0.000
253	A	277	ALA	0	0.061	0.052	10.800	-1.035	-1.035	0.000	0.000	0.000	0.000
254	A	278	ARG	1	0.851	0.915	8.900	13.553	13.553	0.000	0.000	0.000	0.000
255	A	279	PHE	0	0.000	0.005	8.622	-1.263	-1.263	0.000	0.000	0.000	0.000
256	A	280	THR	0	-0.012	-0.025	7.782	-0.931	-0.931	0.000	0.000	0.000	0.000
257	A	281	ALA	0	-0.018	-0.011	4.845	-2.484	-2.484	0.000	0.000	0.000	0.000
259	A	283	SER	0	0.013	0.011	6.361	-0.715	-0.715	0.000	0.000	0.000	0.000
263	A	287	ASP	-1	-0.807	-0.877	5.885	-26.091	-26.091	0.000	0.000	0.000	0.000
266	A	290	SER	0	-0.002	-0.041	7.125	1.604	1.604	0.000	0.000	0.000	0.000
267	A	291	SER	0	-0.094	-0.048	6.598	1.227	1.227	0.000	0.000	0.000	0.000
268	A	292	THR	0	-0.053	-0.024	5.842	-0.323	-0.323	0.000	0.000	0.000	0.000
269	A	293	PHE	0	-0.020	-0.023	7.057	1.687	1.687	0.000	0.000	0.000	0.000
270	A	294	THR	0	-0.033	-0.011	11.402	0.521	0.521	0.000	0.000	0.000	0.000
271	A	295	LEU	0	0.037	0.019	15.050	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	296	ARG	1	0.876	0.941	18.247	14.522	14.522	0.000	0.000	0.000	0.000
273	A	297	LYS	1	0.806	0.894	20.791	10.900	10.900	0.000	0.000	0.000	0.000
274	A	298	ILE	0	-0.054	-0.031	23.725	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	299	VAL	0	0.015	0.004	26.403	0.334	0.334	0.000	0.000	0.000	0.000
276	A	300	GLN	0	0.017	0.025	29.107	-0.553	-0.553	0.000	0.000	0.000	0.000
277	A	301	GLN	0	0.009	0.004	31.598	0.144	0.144	0.000	0.000	0.000	0.000
278	A	302	GLY	0	-0.051	-0.029	33.435	0.137	0.137	0.000	0.000	0.000	0.000
279	A	303	ASP	-1	-0.912	-0.949	33.902	-8.712	-8.712	0.000	0.000	0.000	0.000
280	A	304	ALA	0	0.020	0.001	35.138	-0.080	-0.080	0.000	0.000	0.000	0.000
281	A	305	TYR	0	-0.034	-0.020	27.676	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	306	GLN	0	-0.042	-0.031	31.300	0.073	0.073	0.000	0.000	0.000	0.000
283	A	307	ASP	-1	-0.918	-0.961	35.542	-8.008	-8.008	0.000	0.000	0.000	0.000
284	A	308	SER	0	-0.027	0.010	36.083	0.142	0.142	0.000	0.000	0.000	0.000
285	A	309	LYS	1	0.918	0.957	38.189	7.157	7.157	0.000	0.000	0.000	0.000
286	A	310	ALA	0	0.041	0.029	39.925	-0.095	-0.095	0.000	0.000	0.000	0.000
287	A	311	PRO	0	-0.045	-0.029	41.868	0.149	0.149	0.000	0.000	0.000	0.000
288	A	312	VAL	0	0.016	0.015	45.360	-0.071	-0.071	0.000	0.000	0.000	0.000
289	A	313	GLN	0	-0.105	-0.047	48.002	0.028	0.028	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.805	-0.915	51.221	-5.813	-5.813	0.000	0.000	0.000	0.000
291	A	315	GLY	0	0.023	0.015	53.075	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	316	LYS	0	-0.001	0.015	51.286	0.018	0.018	0.000	0.000	0.000	0.000
293	A	317	GLU	-1	-0.899	-0.950	50.877	-5.934	-5.934	0.000	0.000	0.000	0.000
294	A	318	ASP	-1	-0.996	-0.990	48.444	-6.434	-6.434	0.000	0.000	0.000	0.000
295	A	319	THR	0	-0.092	-0.086	44.610	-0.153	-0.153	0.000	0.000	0.000	0.000
296	A	320	VAL	0	0.066	0.078	42.949	0.140	0.140	0.000	0.000	0.000	0.000
297	A	321	ILE	0	-0.036	-0.031	39.572	-0.109	-0.109	0.000	0.000	0.000	0.000
298	A	322	ALA	0	0.011	0.011	37.395	0.029	0.029	0.000	0.000	0.000	0.000
299	A	323	VAL	0	0.010	0.000	36.432	-0.194	-0.194	0.000	0.000	0.000	0.000
300	A	324	ALA	0	0.042	0.020	31.447	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	325	PRO	0	-0.020	-0.011	32.839	0.108	0.108	0.000	0.000	0.000	0.000
302	A	326	GLU	-1	-0.916	-0.960	29.510	-9.903	-9.903	0.000	0.000	0.000	0.000
303	A	327	ASP	-1	-0.822	-0.906	27.534	-10.434	-10.434	0.000	0.000	0.000	0.000
304	A	328	ILE	0	-0.008	0.005	25.402	-0.350	-0.350	0.000	0.000	0.000	0.000
305	A	329	TYR	0	-0.025	-0.028	21.302	-0.208	-0.208	0.000	0.000	0.000	0.000
306	A	330	LEU	0	0.007	0.005	20.034	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	331	ILE	0	-0.003	-0.005	13.352	-0.365	-0.365	0.000	0.000	0.000	0.000
308	A	332	GLU	-1	-0.840	-0.896	16.030	-15.520	-15.520	0.000	0.000	0.000	0.000
309	A	333	ARG	1	0.873	0.924	7.250	30.055	30.055	0.000	0.000	0.000	0.000
310	A	334	VAL	0	-0.022	-0.014	11.193	1.718	1.718	0.000	0.000	0.000	0.000
311	A	335	GLY	0	-0.013	-0.007	12.929	-1.136	-1.136	0.000	0.000	0.000	0.000
312	A	336	ASN	0	-0.048	-0.019	13.466	0.058	0.058	0.000	0.000	0.000	0.000
313	A	337	GLN	0	-0.003	-0.011	16.281	1.182	1.182	0.000	0.000	0.000	0.000
314	A	338	SER	0	-0.027	-0.035	19.420	-0.309	-0.309	0.000	0.000	0.000	0.000
315	A	339	SER	0	-0.026	-0.008	20.072	0.288	0.288	0.000	0.000	0.000	0.000
316	A	340	GLN	0	-0.005	0.001	18.545	0.879	0.879	0.000	0.000	0.000	0.000
317	A	341	SER	0	0.031	0.038	22.120	0.342	0.342	0.000	0.000	0.000	0.000
318	A	342	VAL	0	-0.036	-0.021	23.622	-0.185	-0.185	0.000	0.000	0.000	0.000
319	A	343	GLN	0	-0.020	-0.007	25.470	0.242	0.242	0.000	0.000	0.000	0.000
320	A	344	PHE	0	0.034	0.003	29.009	0.346	0.346	0.000	0.000	0.000	0.000
321	A	345	THR	0	0.048	0.040	30.492	-0.256	-0.256	0.000	0.000	0.000	0.000
322	A	346	PRO	0	-0.065	-0.009	31.959	0.208	0.208	0.000	0.000	0.000	0.000
323	A	347	ASP	-1	-0.818	-0.928	35.197	-8.024	-8.024	0.000	0.000	0.000	0.000
324	A	348	SER	0	-0.069	-0.031	37.543	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	349	LYS	1	0.883	0.916	39.463	7.294	7.294	0.000	0.000	0.000	0.000
326	A	350	ALA	0	-0.003	-0.001	42.527	0.060	0.060	0.000	0.000	0.000	0.000
327	A	351	ILE	0	0.023	0.043	43.164	0.107	0.107	0.000	0.000	0.000	0.000
328	A	352	PRO	0	-0.021	-0.020	46.428	0.060	0.060	0.000	0.000	0.000	0.000
329	A	353	ALA	0	-0.024	0.017	48.767	-0.136	-0.136	0.000	0.000	0.000	0.000
330	A	354	PRO	0	-0.002	-0.006	51.092	0.070	0.070	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.029	-0.009	44.218	-0.080	-0.080	0.000	0.000	0.000	0.000
332	A	356	GLU	-1	-0.836	-0.908	46.327	-6.185	-6.185	0.000	0.000	0.000	0.000
333	A	357	ALA	0	0.014	0.014	44.309	-0.150	-0.150	0.000	0.000	0.000	0.000
334	A	358	GLY	0	-0.032	-0.027	40.608	0.056	0.056	0.000	0.000	0.000	0.000
335	A	359	THR	0	-0.054	-0.039	39.838	-0.184	-0.184	0.000	0.000	0.000	0.000
336	A	360	VAL	0	-0.007	0.001	35.556	-0.036	-0.036	0.000	0.000	0.000	0.000
337	A	361	VAL	0	-0.003	-0.007	37.874	0.176	0.176	0.000	0.000	0.000	0.000
338	A	362	GLY	0	0.022	0.011	36.115	0.109	0.109	0.000	0.000	0.000	0.000
339	A	363	HIS	0	-0.072	-0.033	30.754	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	364	LEU	0	0.017	0.006	28.338	-0.070	-0.070	0.000	0.000	0.000	0.000
341	A	365	THR	0	0.005	-0.005	26.676	-0.209	-0.209	0.000	0.000	0.000	0.000
342	A	366	TYR	0	0.002	-0.011	17.344	0.023	0.023	0.000	0.000	0.000	0.000
343	A	367	GLU	-1	-0.931	-0.960	23.101	-11.626	-11.626	0.000	0.000	0.000	0.000
344	A	368	ASP	-1	-0.834	-0.887	17.251	-18.093	-18.093	0.000	0.000	0.000	0.000
345	A	369	LYS	1	0.921	0.940	19.072	13.231	13.231	0.000	0.000	0.000	0.000
346	A	370	ASP	-1	-0.872	-0.907	12.689	-24.655	-24.655	0.000	0.000	0.000	0.000
347	A	371	LEU	0	-0.022	-0.011	13.854	-0.872	-0.872	0.000	0.000	0.000	0.000
348	A	372	ILE	0	0.014	0.011	8.002	-1.100	-1.100	0.000	0.000	0.000	0.000
349	A	373	GLY	0	0.073	0.040	11.315	0.966	0.966	0.000	0.000	0.000	0.000
350	A	374	GLN	0	-0.015	-0.015	12.357	0.709	0.709	0.000	0.000	0.000	0.000
351	A	375	GLY	0	-0.043	-0.013	14.045	1.226	1.226	0.000	0.000	0.000	0.000
352	A	376	TYR	0	-0.055	-0.065	14.689	-0.429	-0.429	0.000	0.000	0.000	0.000
353	A	377	ILE	0	-0.047	-0.012	14.339	0.146	0.146	0.000	0.000	0.000	0.000
354	A	378	THR	0	0.037	0.015	17.130	0.767	0.767	0.000	0.000	0.000	0.000
355	A	379	THR	0	0.019	0.006	20.836	-0.516	-0.516	0.000	0.000	0.000	0.000
356	A	380	GLU	-1	-0.924	-0.946	23.656	-11.192	-11.192	0.000	0.000	0.000	0.000
357	A	381	ARG	1	0.835	0.908	19.493	13.577	13.577	0.000	0.000	0.000	0.000
358	A	382	PRO	0	-0.026	-0.004	20.206	0.448	0.448	0.000	0.000	0.000	0.000
359	A	383	SER	0	0.032	0.007	23.305	0.042	0.042	0.000	0.000	0.000	0.000
360	A	384	PHE	0	-0.041	-0.023	22.384	-0.114	-0.114	0.000	0.000	0.000	0.000
361	A	385	GLU	-1	-0.818	-0.907	28.427	-8.887	-8.887	0.000	0.000	0.000	0.000
362	A	386	MET	0	-0.072	-0.020	32.166	-0.149	-0.149	0.000	0.000	0.000	0.000
363	A	387	VAL	0	0.024	0.003	34.627	0.171	0.171	0.000	0.000	0.000	0.000
364	A	388	ALA	0	0.013	0.028	37.910	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	389	ASP	-1	-0.918	-0.962	40.751	-7.310	-7.310	0.000	0.000	0.000	0.000
366	A	390	LYS	1	0.860	0.898	42.380	6.588	6.588	0.000	0.000	0.000	0.000
367	A	391	LYS	1	0.835	0.906	46.080	5.971	5.971	0.000	0.000	0.000	0.000
368	A	392	ILE	0	-0.079	-0.038	47.917	0.043	0.043	0.000	0.000	0.000	0.000
369	A	393	GLU	-2	-1.832	-1.920	50.572	-11.468	-11.468	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:25:PHE)