FMO DATABASE

FMODB ID: RMV98

Calculation Name: 5A0Q-I-Other547

Preferred Name:

Target Type:

Ligand Name: ada-(ahx)3-(leu)3-vinyl sulfone

Ligand 3-letter code: KNM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A0Q

Chain ID: I

ChEMBL ID:

UniProt ID: P25786

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2219516.134189
FMO2-HF: Nuclear repulsion	2139572.110343
FMO2-HF: Total energy	-79944.023846
FMO2-MP2: Total energy	-80171.301406

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:1:THR)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-138.643	-140.244	43.663	-19.457	-22.602	-0.229

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.671 / q_NPA : 0.811

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	3	ILE	0	-0.024	-0.012	3.688	3.720	5.098	-0.007	-0.465	-0.906	0.001
17	A	17	ASP	-1	-0.642	-0.794	1.786	-133.130	-134.790	17.109	-8.873	-6.576	-0.128
18	A	18	THR	0	-0.025	-0.004	4.537	-3.962	-3.787	-0.001	-0.015	-0.158	0.000
19	A	19	ARG	1	0.905	0.953	3.326	54.995	55.349	0.009	-0.073	-0.290	0.000
20	A	20	ALA	0	0.007	-0.010	3.967	-9.259	-8.709	0.001	-0.129	-0.422	-0.001
33	A	33	LYS	1	0.840	0.915	2.435	54.068	54.744	0.351	-0.327	-0.700	-0.001
46	A	46	ALA	0	-0.015	-0.024	2.945	-7.606	-6.691	0.121	-0.359	-0.678	0.001
47	A	47	GLY	0	0.038	0.026	3.165	2.749	3.622	0.036	-0.393	-0.515	0.004
48	A	48	THR	0	-0.011	-0.009	5.127	-2.466	-2.373	-0.001	0.000	-0.091	0.000
128	A	128	GLY	0	0.048	0.021	2.676	-7.575	-6.862	0.327	-0.483	-0.556	0.001
129	A	129	SER	0	-0.022	-0.016	1.842	4.175	1.966	7.978	-2.091	-3.677	-0.015
130	A	130	GLY	0	0.059	0.038	3.091	7.874	7.771	0.026	0.398	-0.321	0.000
166	A	166	ASP	-1	-0.783	-0.856	3.786	-64.592	-63.980	0.002	-0.321	-0.294	-0.002
168	A	168	GLY	0	-0.033	-0.007	3.058	1.789	2.206	0.058	-0.177	-0.299	-0.001
169	A	169	SER	0	-0.077	-0.079	1.897	-60.824	-63.187	17.303	-8.236	-6.704	-0.084
170	A	170	GLY	0	-0.015	-0.012	2.803	20.341	18.279	0.352	2.087	-0.377	-0.004
171	A	171	SER	0	-0.098	-0.055	5.023	-2.523	-2.483	-0.001	0.000	-0.038	0.000
4	A	4	ALA	0	0.003	-0.010	5.852	1.830	1.830	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.001	0.002	9.428	0.487	0.487	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.007	-0.001	12.847	0.144	0.144	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.072	-0.036	16.373	0.294	0.294	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.027	-0.044	19.649	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.797	0.890	22.431	11.114	11.114	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.901	-0.947	25.502	-11.289	-11.289	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.065	-0.055	22.505	0.200	0.200	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.067	-0.020	15.983	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.019	14.709	0.149	0.149	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	-0.006	11.795	-0.769	-0.769	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.035	0.006	10.120	1.242	1.242	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.017	-0.005	5.639	-2.236	-2.236	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.013	-0.014	5.134	1.064	1.064	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.909	-0.947	6.855	-22.100	-22.100	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.011	8.564	2.235	2.235	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.001	-0.007	8.255	-3.466	-3.466	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.005	0.017	10.775	0.081	0.081	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.044	-0.034	7.332	-2.243	-2.243	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.038	0.034	9.234	2.037	2.037	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.825	-0.919	8.677	-26.749	-26.749	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.870	0.924	7.816	18.932	18.932	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.016	-0.001	9.728	-0.945	-0.945	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.005	0.031	6.314	1.402	1.402	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.025	0.004	7.215	-2.969	-2.969	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	0.001	7.745	0.087	0.087	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.004	0.003	9.741	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.003	-0.008	12.917	0.422	0.422	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.018	0.004	15.143	0.256	0.256	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.019	-0.023	18.294	1.043	1.043	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.021	-0.004	20.617	-0.516	-0.516	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.013	0.014	22.185	-0.302	-0.302	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.037	-0.031	17.402	-0.154	-0.154	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.079	0.037	14.270	0.114	0.114	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.026	-0.017	10.935	0.513	0.513	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.025	0.016	7.324	0.029	0.029	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.068	0.036	6.808	1.670	1.670	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.054	0.013	6.857	1.044	1.044	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.029	0.014	8.035	1.133	1.133	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.774	-0.900	10.449	-19.362	-19.362	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.015	0.008	6.871	0.862	0.862	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.838	-0.903	9.949	-19.259	-19.259	0.000	0.000	0.000	0.000
54	A	54	MET	0	0.006	0.009	12.142	1.452	1.452	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.031	-0.029	13.313	1.406	1.406	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.025	-0.033	12.121	0.921	0.921	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.026	-0.014	14.887	1.718	1.718	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.010	0.018	17.685	0.834	0.834	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.005	-0.014	17.319	0.792	0.792	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.013	-0.002	18.331	0.372	0.372	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.080	-0.039	20.045	0.737	0.737	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.027	0.006	22.357	0.801	0.801	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.012	-0.017	20.582	0.514	0.514	0.000	0.000	0.000	0.000
64	A	64	GLU	0	0.024	0.036	22.548	0.265	0.265	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.031	0.029	25.636	0.407	0.407	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.029	-0.005	26.984	0.454	0.454	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.015	-0.041	26.719	0.330	0.330	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.022	0.001	29.264	0.290	0.290	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.039	-0.026	31.394	0.386	0.386	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.098	-0.049	31.217	0.260	0.260	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.027	33.395	0.214	0.214	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.838	0.924	29.079	9.916	9.916	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.051	0.020	26.120	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.030	0.021	23.969	0.242	0.242	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.901	0.949	25.162	9.673	9.673	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.036	0.027	19.652	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.041	0.019	21.169	-0.287	-0.287	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.045	-0.021	23.082	0.099	0.099	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.079	0.043	19.038	0.067	0.067	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.025	0.012	16.978	0.141	0.141	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.916	0.971	19.412	10.575	10.575	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.006	20.519	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.036	0.020	14.889	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.920	0.970	17.700	13.067	13.067	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.013	-0.018	19.360	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.019	0.018	18.079	0.404	0.404	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.005	-0.006	13.507	0.106	0.106	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.016	0.021	17.040	0.100	0.100	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.846	0.911	19.988	12.475	12.475	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.014	-0.010	17.780	0.682	0.682	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.031	-0.007	19.888	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.045	0.026	15.698	0.093	0.093	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.068	-0.033	15.464	-0.374	-0.374	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.041	0.001	12.850	-0.341	-0.341	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.055	0.021	11.567	0.262	0.262	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.110	-0.048	8.114	-1.674	-1.674	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.019	-0.005	7.397	1.948	1.948	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.000	-0.022	7.563	-1.773	-1.773	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.005	-0.002	8.212	1.274	1.274	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.005	0.004	10.443	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.045	0.014	13.847	0.516	0.516	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.021	-0.004	16.093	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.019	0.013	19.674	0.243	0.243	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.758	-0.890	23.360	-10.537	-10.537	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.007	-0.008	26.472	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.086	-0.061	27.616	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.022	0.028	26.849	0.045	0.045	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.013	21.996	-0.162	-0.162	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.057	-0.046	20.701	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.054	0.034	13.325	-0.378	-0.378	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.047	-0.035	15.600	0.812	0.812	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.046	0.025	11.457	-1.692	-1.692	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.036	-0.034	11.502	1.917	1.917	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.083	0.045	10.310	-1.071	-1.071	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.014	0.005	10.740	1.177	1.177	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.043	0.023	12.997	0.823	0.823	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.002	0.006	15.773	0.902	0.902	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.063	-0.023	16.095	0.904	0.904	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.065	-0.056	15.678	-0.547	-0.547	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.864	-0.915	16.229	-14.308	-14.308	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.901	0.962	16.509	12.344	12.344	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.016	0.007	17.016	0.815	0.815	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.019	-0.016	17.729	-0.592	-0.592	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.070	0.048	15.326	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.002	11.158	0.408	0.408	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.014	-0.020	8.465	-0.809	-0.809	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.042	-0.011	5.549	2.122	2.122	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.075	-0.022	5.113	6.387	6.387	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.058	0.030	6.966	3.080	3.080	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.029	0.017	9.171	1.998	1.998	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.021	0.009	8.522	1.824	1.824	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.029	-0.022	10.443	2.622	2.622	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.058	0.038	12.594	1.628	1.628	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.012	0.000	13.607	1.303	1.303	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.004	-0.031	11.513	0.777	0.777	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.989	-0.986	16.098	-15.295	-15.295	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.875	-0.927	18.440	-14.066	-14.066	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.777	0.878	18.111	15.757	15.757	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.012	-0.002	19.062	0.512	0.512	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.797	0.888	20.878	12.663	12.663	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.003	-0.007	24.012	-0.220	-0.220	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.845	-0.931	25.830	-10.516	-10.516	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.032	0.028	19.928	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.828	-0.929	25.418	-11.165	-11.165	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.853	-0.913	23.366	-13.350	-13.350	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.874	-0.945	22.292	-14.589	-14.589	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.756	-0.862	21.669	-13.711	-13.711	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.032	0.006	18.934	-0.762	-0.762	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.779	0.880	17.145	13.496	13.496	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.077	-0.043	16.583	-0.514	-0.514	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.026	0.034	16.821	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.017	-0.015	11.880	-1.554	-1.554	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.069	-0.048	11.852	-2.695	-2.695	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.752	-0.867	11.892	-21.231	-21.231	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.035	0.029	11.996	-0.959	-0.959	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.052	-0.034	6.307	-3.547	-3.547	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.019	-0.012	7.582	-4.457	-4.457	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.017	0.013	9.875	-0.739	-0.739	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.029	0.020	6.324	0.368	0.368	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.095	-0.059	5.771	-3.609	-3.609	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.051	-0.023	6.822	1.812	1.812	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.056	-0.028	9.127	3.203	3.203	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.006	-0.005	6.712	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.028	0.019	7.870	-0.373	-0.373	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.012	0.031	7.874	-4.335	-4.335	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.826	-0.918	8.746	-26.566	-26.566	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.023	-0.020	10.372	-1.538	-1.538	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.088	-0.045	13.067	1.376	1.376	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.018	0.022	15.114	-0.470	-0.470	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.013	-0.001	17.708	0.530	0.530	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.069	0.024	20.036	0.301	0.301	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.893	0.934	23.699	10.548	10.548	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.043	0.003	26.904	0.335	0.335	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.909	0.929	23.938	13.299	13.299	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.013	0.017	20.511	-0.399	-0.399	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.811	-0.882	19.677	-13.601	-13.601	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.022	0.001	13.398	-1.005	-1.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.019	-0.001	15.586	0.730	0.730	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.880	0.921	11.390	23.678	23.678	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.053	-0.012	12.851	-1.579	-1.579	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.042	0.022	13.081	1.110	1.110	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.024	0.016	12.768	1.323	1.323	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.004	-0.010	12.292	-1.966	-1.966	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.047	0.037	10.319	1.303	1.303	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.039	0.027	9.437	1.305	1.305	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.847	0.916	11.582	22.258	22.258	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.921	0.950	13.149	17.047	17.047	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.059	0.034	15.276	0.945	0.945	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.023	0.006	15.573	0.930	0.930	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.880	0.936	18.602	12.807	12.807	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.093	0.053	21.568	0.346	0.346	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.053	0.032	24.188	0.531	0.531	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.854	0.913	24.207	12.097	12.097	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.061	0.050	28.156	0.306	0.306	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.852	0.894	29.473	8.966	8.966	0.000	0.000	0.000	0.000
204	A	204	CYS	0	0.009	0.012	29.162	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.833	-0.912	31.973	-8.792	-8.792	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.893	0.958	35.593	8.443	8.443	0.000	0.000	0.000	0.000
207	A	207	GLY	-1	-0.887	-0.931	37.429	-7.678	-7.678	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:1:THR)