FMO DATABASE

FMODB ID: YRM22

Calculation Name: 3IEV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3IEV

Chain ID: A

ChEMBL ID:

UniProt ID: O67800

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4437335.885578
FMO2-HF: Nuclear repulsion	4319654.712198
FMO2-HF: Total energy	-117681.17338
FMO2-MP2: Total energy	-118028.639788

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-135.461	-129.061	9.073	-8.781	-6.69	-0.074

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.908

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	2	LYS	1	0.860	0.926	3.482	37.488	39.440	0.015	-0.888	-1.078	-0.002
51	A	50	ASN	0	-0.041	-0.023	4.557	-0.054	0.078	-0.001	-0.007	-0.123	0.000
52	A	51	GLU	-1	-0.964	-0.964	3.567	-43.096	-42.518	0.015	-0.192	-0.402	-0.001
176	A	175	GLU	-1	-0.889	-0.953	2.080	-97.206	-93.548	9.045	-7.690	-5.012	-0.071
177	A	176	GLY	0	-0.030	-0.027	4.726	6.186	6.266	-0.001	-0.004	-0.075	0.000
4	A	3	VAL	0	-0.003	0.009	5.906	4.047	4.047	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.063	0.023	9.528	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.012	-0.003	12.464	0.807	0.807	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.020	-0.015	14.641	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.025	0.030	17.392	0.646	0.646	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.019	-0.003	21.144	0.100	0.100	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.032	0.014	23.295	0.647	0.647	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.073	0.024	26.307	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.822	0.928	29.471	9.221	9.221	0.000	0.000	0.000	0.000
13	A	12	PRO	0	-0.055	-0.040	32.466	-0.177	-0.177	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.002	-0.019	34.844	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.014	0.022	29.569	0.102	0.102	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.011	0.009	30.370	-0.176	-0.176	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.880	0.960	26.923	10.492	10.492	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.030	-0.009	26.448	-0.281	-0.281	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.081	-0.049	27.749	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.013	0.007	21.846	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.038	0.028	21.796	-0.403	-0.403	0.000	0.000	0.000	0.000
22	A	21	ASN	0	0.025	-0.005	23.014	-0.526	-0.526	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.066	-0.035	23.896	-0.435	-0.435	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.017	0.008	17.886	-0.296	-0.296	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.007	0.006	18.940	-0.926	-0.926	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.002	0.021	21.079	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.032	-0.023	23.134	0.666	0.666	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.755	0.870	25.932	9.534	9.534	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.038	0.017	24.700	0.082	0.082	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.021	-0.018	27.707	0.372	0.372	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.027	-0.011	29.505	0.125	0.125	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.015	-0.014	30.341	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.028	-0.026	34.364	0.353	0.353	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.004	0.001	36.852	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.919	0.963	38.879	7.561	7.561	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.071	0.028	37.626	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.030	0.014	37.249	0.183	0.183	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.044	0.000	34.768	0.150	0.150	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.075	0.036	29.893	0.309	0.309	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.794	0.876	33.388	8.241	8.241	0.000	0.000	0.000	0.000
41	A	40	MET	0	0.007	0.023	30.883	0.173	0.173	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.906	0.938	23.238	13.095	13.095	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.060	-0.031	26.184	0.212	0.212	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.004	0.018	20.034	-0.274	-0.274	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.010	-0.021	21.252	0.513	0.513	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.023	-0.007	16.054	-0.636	-0.636	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.865	0.929	14.660	18.924	18.924	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.038	0.032	13.131	-2.686	-2.686	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.015	-0.007	8.954	1.989	1.989	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.041	0.008	8.676	-3.213	-3.213	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.017	-0.014	5.570	-4.582	-4.582	0.000	0.000	0.000	0.000
54	A	53	GLN	0	0.000	-0.006	8.533	3.034	3.034	0.000	0.000	0.000	0.000
55	A	54	ILE	0	0.004	-0.002	11.580	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.014	0.014	13.465	1.478	1.478	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.001	-0.003	16.442	0.408	0.408	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.036	0.024	19.064	0.607	0.607	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.766	-0.846	22.299	-11.331	-11.331	0.000	0.000	0.000	0.000
60	A	59	THR	0	0.022	-0.012	25.345	0.349	0.349	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.037	-0.016	28.177	0.217	0.217	0.000	0.000	0.000	0.000
62	A	61	GLY	0	-0.081	-0.042	31.162	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.058	0.027	29.414	0.339	0.339	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.138	-0.104	33.606	0.083	0.083	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.848	-0.908	37.314	-7.994	-7.994	0.000	0.000	0.000	0.000
66	A	65	PRO	0	-0.007	0.009	38.761	0.241	0.241	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.947	0.973	41.746	6.497	6.497	0.000	0.000	0.000	0.000
68	A	67	LYS	1	1.016	0.994	44.872	6.585	6.585	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.010	-0.003	46.518	0.020	0.020	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.838	-0.908	42.476	-7.558	-7.558	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.033	0.013	42.292	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.029	-0.006	39.134	-0.163	-0.163	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.050	0.016	38.648	-0.243	-0.243	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.053	-0.052	37.647	-0.343	-0.343	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.010	-0.017	36.516	-0.226	-0.226	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.028	-0.006	34.284	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.000	0.000	32.896	-0.333	-0.333	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.813	-0.881	32.213	-9.572	-9.572	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.024	0.023	29.514	-0.390	-0.390	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.034	-0.013	28.391	-0.505	-0.505	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.834	0.891	27.316	9.044	9.044	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.067	0.036	26.531	-0.306	-0.306	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.002	-0.021	24.153	-0.555	-0.555	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.048	-0.029	22.607	-0.680	-0.680	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.969	-0.969	22.530	-12.097	-12.097	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.857	-0.928	21.127	-13.745	-13.745	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.080	-0.021	18.475	-0.836	-0.836	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.802	-0.887	13.520	-21.047	-21.047	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.045	-0.030	13.325	0.054	0.054	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.007	0.002	16.430	0.620	0.620	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.021	0.006	17.826	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.016	-0.005	21.287	0.631	0.631	0.000	0.000	0.000	0.000
93	A	92	MET	0	-0.045	-0.003	24.840	0.029	0.029	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.019	0.011	27.093	0.457	0.457	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.758	-0.858	30.040	-9.199	-9.199	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.047	0.012	31.127	0.195	0.195	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.080	-0.056	32.930	0.245	0.245	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.955	-0.972	35.953	-8.309	-8.309	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.025	0.006	34.089	0.172	0.172	0.000	0.000	0.000	0.000
100	A	99	TRP	0	0.004	-0.021	28.147	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.884	0.936	34.370	8.436	8.436	0.000	0.000	0.000	0.000
102	A	101	PRO	0	0.039	0.012	36.123	-0.196	-0.196	0.000	0.000	0.000	0.000
103	A	102	ARG	1	1.007	0.994	36.580	8.264	8.264	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.790	-0.878	32.133	-9.475	-9.475	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.774	-0.860	31.989	-9.756	-9.756	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.948	-0.959	33.110	-8.430	-8.430	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.028	-0.023	29.348	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	107	TYR	0	-0.028	-0.041	25.356	-0.365	-0.365	0.000	0.000	0.000	0.000
109	A	108	GLN	0	0.002	-0.018	29.079	-0.452	-0.452	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.004	-0.002	31.603	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.043	-0.024	29.158	0.059	0.059	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.024	0.000	23.970	-0.309	-0.309	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.880	0.932	25.161	10.292	10.292	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.036	-0.022	26.182	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.001	0.012	23.284	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.061	-0.027	22.256	-0.252	-0.252	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.833	0.913	18.588	14.467	14.467	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.006	0.001	14.474	0.617	0.617	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.007	-0.001	17.465	0.217	0.217	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.014	0.005	15.427	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	120	VAL	0	-0.013	-0.009	20.004	0.461	0.461	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.010	0.001	21.741	-0.277	-0.277	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.002	0.003	24.308	0.567	0.567	0.000	0.000	0.000	0.000
124	A	123	ASN	0	0.063	0.018	27.266	-0.212	-0.212	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.783	0.872	28.462	9.780	9.780	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.033	0.013	26.903	0.403	0.403	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.849	-0.904	30.927	-9.522	-9.522	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.786	0.894	32.670	8.987	8.987	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.012	0.014	31.934	0.209	0.209	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.002	0.015	35.869	0.172	0.172	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.009	-0.019	34.676	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.087	0.041	29.489	0.009	0.009	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.949	0.963	30.993	8.114	8.114	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.028	-0.022	32.502	0.045	0.045	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.032	0.020	28.285	0.110	0.110	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.013	0.013	28.430	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.001	0.000	30.965	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.013	0.016	31.082	0.030	0.030	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.028	0.007	25.981	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.818	-0.880	28.857	-9.636	-9.636	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.870	-0.919	30.860	-8.923	-8.923	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.045	-0.023	27.669	0.096	0.096	0.000	0.000	0.000	0.000
143	A	142	HIS	0	-0.017	-0.016	23.455	0.019	0.019	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.811	0.877	28.321	9.303	9.303	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.767	0.892	31.778	9.490	9.490	0.000	0.000	0.000	0.000
146	A	145	HIS	1	0.782	0.867	27.934	10.256	10.256	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.076	0.051	27.191	-0.371	-0.371	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.787	-0.879	24.106	-11.456	-11.456	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.041	-0.006	22.509	-0.634	-0.634	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.029	0.007	18.841	0.384	0.384	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.789	-0.846	16.772	-17.893	-17.893	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.020	-0.022	19.954	0.349	0.349	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.036	0.030	18.764	0.120	0.120	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.038	-0.003	22.126	0.434	0.434	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.030	0.007	22.060	-0.281	-0.281	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.079	-0.079	25.053	0.564	0.564	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.050	0.023	25.543	-0.163	-0.163	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.079	-0.029	26.561	0.023	0.023	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.905	0.939	28.715	9.452	9.452	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.068	0.053	24.387	0.006	0.006	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.057	-0.024	23.309	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.008	-0.050	20.763	-0.260	-0.260	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.011	0.008	19.536	-0.351	-0.351	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.852	-0.919	15.525	-17.571	-17.571	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.881	-0.924	14.773	-15.964	-15.964	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.007	0.014	15.729	-0.723	-0.723	0.000	0.000	0.000	0.000
167	A	166	VAL	0	0.024	0.008	11.996	-0.701	-0.701	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.978	0.989	10.660	19.338	19.338	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.035	-0.037	11.329	-1.593	-1.593	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.003	-0.003	12.113	-0.124	-0.124	0.000	0.000	0.000	0.000
171	A	170	LEU	0	0.031	0.012	7.562	-0.828	-0.828	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.784	0.897	7.880	15.900	15.900	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.067	-0.073	9.569	-0.763	-0.763	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.052	0.005	8.398	0.788	0.788	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.038	0.022	7.336	-4.172	-4.172	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.913	-0.957	5.910	-43.385	-43.385	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.036	-0.029	8.095	1.977	1.977	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.004	0.013	11.323	1.135	1.135	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.038	-0.026	14.270	1.724	1.724	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.017	-0.005	15.677	-1.035	-1.035	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.928	-0.956	14.617	-19.196	-19.196	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.888	-0.949	17.135	-14.555	-14.555	0.000	0.000	0.000	0.000
185	A	184	MET	0	-0.112	-0.037	20.154	0.742	0.742	0.000	0.000	0.000	0.000
186	A	185	ILE	0	0.027	0.010	19.320	-0.461	-0.461	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.057	-0.028	21.388	0.325	0.325	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.787	-0.901	23.816	-12.777	-12.777	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.002	0.010	25.560	0.548	0.548	0.000	0.000	0.000	0.000
190	A	189	PRO	0	0.026	0.021	29.240	0.121	0.121	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.058	0.011	31.961	0.216	0.216	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.869	0.921	34.454	8.082	8.082	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.018	0.015	32.979	0.267	0.267	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.048	0.036	31.145	0.176	0.176	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.036	0.002	34.185	0.122	0.122	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.015	-0.006	37.810	0.228	0.228	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.726	-0.843	34.081	-8.820	-8.820	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.027	0.019	33.624	0.147	0.147	0.000	0.000	0.000	0.000
199	A	198	VAL	0	-0.018	-0.020	37.479	0.210	0.210	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.727	0.819	36.063	8.888	8.888	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.757	-0.853	34.819	-9.048	-9.048	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.761	0.851	37.318	8.718	8.718	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.012	0.001	42.011	0.208	0.208	0.000	0.000	0.000	0.000
204	A	203	MET	0	-0.054	-0.005	39.510	0.127	0.127	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.024	0.008	39.173	0.192	0.192	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.048	-0.017	42.906	0.147	0.147	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.083	-0.052	46.232	0.220	0.220	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.961	0.969	46.899	6.134	6.134	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.909	-0.959	48.657	-6.090	-6.090	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.847	-0.935	47.247	-6.697	-6.697	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.053	-0.009	47.278	-0.105	-0.105	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.003	0.002	43.144	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	212	THR	0	0.026	0.007	41.914	-0.126	-0.126	0.000	0.000	0.000	0.000
214	A	213	SER	0	-0.055	-0.033	43.868	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	214	ILE	0	0.006	0.010	43.375	0.056	0.056	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.037	0.036	42.485	-0.221	-0.221	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.018	-0.005	41.343	0.200	0.200	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.869	0.945	40.983	7.610	7.610	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.006	0.017	40.029	0.192	0.192	0.000	0.000	0.000	0.000
220	A	219	ASN	0	-0.054	-0.043	42.158	-0.200	-0.200	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.822	-0.906	44.345	-6.753	-6.753	0.000	0.000	0.000	0.000
222	A	221	ILE	0	-0.010	-0.014	38.814	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.811	0.928	42.835	6.620	6.620	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.080	0.032	43.265	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	224	GLY	0	-0.005	0.006	45.004	0.154	0.154	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.840	-0.925	47.624	-6.430	-6.430	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.009	0.008	50.782	0.065	0.065	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.018	-0.019	44.853	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	228	PRO	0	0.064	0.028	44.933	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	229	ASN	0	0.004	0.009	41.189	-0.293	-0.293	0.000	0.000	0.000	0.000
231	A	230	MET	0	-0.074	-0.014	41.093	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	231	LEU	0	0.014	0.014	38.114	0.034	0.034	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.011	-0.008	42.566	0.064	0.064	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.007	-0.002	39.640	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.877	0.928	43.875	6.672	6.672	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.027	-0.007	44.937	-0.165	-0.165	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.875	-0.918	46.063	-6.463	-6.463	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.008	-0.004	45.867	-0.178	-0.178	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.027	-0.013	45.612	0.209	0.209	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.003	0.011	47.276	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.806	-0.894	48.894	-6.507	-6.507	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.997	0.976	50.696	5.988	5.988	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.868	-0.943	54.197	-5.513	-5.513	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.021	-0.020	56.947	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	244	LEU	0	0.036	0.020	51.061	0.029	0.029	0.000	0.000	0.000	0.000
246	A	245	LYS	1	0.978	1.009	53.302	5.670	5.670	0.000	0.000	0.000	0.000
247	A	246	PRO	0	-0.006	-0.010	54.521	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	247	ILE	0	0.010	0.018	52.301	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	ILE	0	0.058	0.034	48.629	-0.043	-0.043	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.003	0.012	51.799	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.051	0.023	54.411	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.987	0.978	56.233	5.258	5.258	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.960	0.964	58.584	5.042	5.042	0.000	0.000	0.000	0.000
254	A	253	GLY	0	0.073	0.048	55.947	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.051	-0.031	53.533	-0.114	-0.114	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.805	0.916	50.054	6.107	6.107	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.073	0.034	49.331	-0.135	-0.135	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.971	0.993	49.386	6.034	6.034	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.797	-0.874	46.866	-6.899	-6.899	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.011	-0.006	44.893	-0.155	-0.155	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.048	0.022	44.528	-0.185	-0.185	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.845	0.919	44.805	6.604	6.604	0.000	0.000	0.000	0.000
263	A	262	ARG	1	0.869	0.905	41.828	7.084	7.084	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.027	0.018	40.328	-0.198	-0.198	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.855	0.933	39.949	7.082	7.082	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.001	-0.012	40.258	0.052	0.052	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.786	-0.854	34.070	-9.340	-9.340	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.021	-0.005	35.555	-0.247	-0.247	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.827	-0.909	36.362	-7.697	-7.697	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.035	-0.011	32.162	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.014	-0.011	30.991	-0.211	-0.211	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.007	-0.002	31.747	-0.203	-0.203	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.028	0.031	33.764	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	273	ARG	1	0.857	0.929	34.402	8.993	8.993	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.009	0.005	38.341	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	275	VAL	0	0.001	-0.016	39.672	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.049	-0.023	42.788	0.156	0.156	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.017	-0.018	42.678	-0.114	-0.114	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.902	-0.951	45.888	-6.290	-6.290	0.000	0.000	0.000	0.000
280	A	279	LEU	0	-0.007	-0.007	44.952	-0.087	-0.087	0.000	0.000	0.000	0.000
281	A	280	TRP	0	0.015	0.011	49.023	0.164	0.164	0.000	0.000	0.000	0.000
282	A	281	VAL	0	-0.018	-0.003	50.431	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.866	0.922	49.914	6.579	6.579	0.000	0.000	0.000	0.000
284	A	283	VAL	0	0.008	0.003	51.684	-0.083	-0.083	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.018	-0.005	49.222	0.033	0.033	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.042	0.018	50.900	-0.113	-0.113	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.881	-0.939	50.819	-6.170	-6.170	0.000	0.000	0.000	0.000
288	A	287	TRP	0	-0.001	-0.022	41.952	-0.114	-0.114	0.000	0.000	0.000	0.000
289	A	288	ARG	1	0.856	0.922	44.384	6.921	6.921	0.000	0.000	0.000	0.000
290	A	289	ARG	1	0.918	0.966	45.072	6.146	6.146	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.887	0.939	46.715	6.355	6.355	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.067	0.025	43.214	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.837	-0.917	42.866	-7.444	-7.444	0.000	0.000	0.000	0.000
294	A	293	TYR	0	-0.065	-0.038	43.876	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	294	VAL	0	-0.006	0.002	39.287	-0.102	-0.102	0.000	0.000	0.000	0.000
296	A	295	ARG	1	1.026	1.012	37.216	8.013	8.013	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.064	-0.014	39.415	-0.169	-0.169	0.000	0.000	0.000	0.000
298	A	297	PHE	0	-0.013	-0.041	40.590	0.047	0.047	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.023	0.025	36.472	-0.124	-0.124	0.000	0.000	0.000	0.000
300	A	299	TYR	0	-0.025	-0.022	35.132	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	300	ALA	0	-0.034	0.000	36.539	0.094	0.094	0.000	0.000	0.000	0.000
302	A	301	LEU	-1	-0.870	-0.913	31.053	-9.816	-9.816	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:0:HIS)