FMO DATABASE

FMODB ID: MZ3NZ

Calculation Name: 6Q2A-P-Xray547

Preferred Name:

Target Type:

Ligand Name: ~{n}-[1-[(3~{r})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | sulfate ion

Ligand 3-letter code: 5XH | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6Q2A

Chain ID: P

ChEMBL ID:

UniProt ID: Q382U0

Base Structure: X-ray

Registration Date: 2025-10-06

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5712752.512061
FMO2-HF: Nuclear repulsion	5570521.131201
FMO2-HF: Total energy	-142231.38086
FMO2-MP2: Total energy	-142633.513912

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:127:GLY)

Summations of interaction energy for fragment #1(A:127:GLY)

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.
104.96	107.44	0.029	-1.196	-1.312	-0.006

Interaction energy analysis for fragmet #1(A:127:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / q_NPA : 0.940

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	129	PHE	0	0.063	0.024	3.292	5.207	6.479	0.000	-0.518	-0.754	-0.001
4	A	130	LYS	1	0.892	0.953	3.303	14.954	15.872	0.029	-0.592	-0.354	-0.005
23	A	149	ARG	1	0.901	0.936	4.246	59.053	59.343	0.000	-0.086	-0.204	0.000
5	A	131	ILE	0	0.033	0.013	5.799	4.270	4.270	0.000	0.000	0.000	0.000
6	A	132	LEU	0	-0.076	-0.031	8.623	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	133	SER	0	0.065	0.031	12.043	1.621	1.621	0.000	0.000	0.000	0.000
8	A	134	LEU	0	-0.042	-0.018	13.858	-1.711	-1.711	0.000	0.000	0.000	0.000
9	A	135	LEU	0	-0.030	-0.016	16.014	0.587	0.587	0.000	0.000	0.000	0.000
10	A	136	GLY	0	0.071	0.037	17.868	1.030	1.030	0.000	0.000	0.000	0.000
11	A	137	GLU	-1	-0.967	-0.987	18.138	-17.444	-17.444	0.000	0.000	0.000	0.000
12	A	138	GLY	0	0.055	0.027	20.165	0.835	0.835	0.000	0.000	0.000	0.000
13	A	139	THR	0	0.005	-0.002	21.237	-0.612	-0.612	0.000	0.000	0.000	0.000
14	A	140	PHE	0	0.018	0.011	17.693	-0.220	-0.220	0.000	0.000	0.000	0.000
15	A	141	GLY	0	-0.012	0.003	17.082	-0.839	-0.839	0.000	0.000	0.000	0.000
16	A	142	LYS	1	0.949	0.977	13.388	21.999	21.999	0.000	0.000	0.000	0.000
17	A	143	VAL	0	0.029	0.017	15.042	-0.916	-0.916	0.000	0.000	0.000	0.000
18	A	144	VAL	0	-0.020	-0.007	10.117	0.438	0.438	0.000	0.000	0.000	0.000
19	A	145	GLU	-1	-0.777	-0.869	13.093	-19.372	-19.372	0.000	0.000	0.000	0.000
20	A	146	ALA	0	-0.019	-0.029	7.800	-2.270	-2.270	0.000	0.000	0.000	0.000
21	A	147	TRP	0	0.040	0.038	8.423	2.210	2.210	0.000	0.000	0.000	0.000
22	A	148	ASP	-1	-0.726	-0.851	7.721	-38.943	-38.943	0.000	0.000	0.000	0.000
24	A	150	LYS	1	0.873	0.938	7.776	30.673	30.673	0.000	0.000	0.000	0.000
25	A	151	ARG	1	0.836	0.887	10.107	23.464	23.464	0.000	0.000	0.000	0.000
26	A	152	LYS	1	0.926	0.981	12.205	22.472	22.472	0.000	0.000	0.000	0.000
27	A	153	GLU	-1	-0.757	-0.844	12.523	-22.193	-22.193	0.000	0.000	0.000	0.000
28	A	154	TYR	0	0.020	0.002	12.492	-2.613	-2.613	0.000	0.000	0.000	0.000
29	A	155	CYS	0	-0.078	-0.028	10.767	0.104	0.104	0.000	0.000	0.000	0.000
30	A	156	ALA	0	0.092	0.043	12.993	-0.693	-0.693	0.000	0.000	0.000	0.000
31	A	157	VAL	0	-0.041	-0.034	8.835	-0.781	-0.781	0.000	0.000	0.000	0.000
32	A	158	LYS	1	0.859	0.926	12.111	15.860	15.860	0.000	0.000	0.000	0.000
33	A	159	ILE	0	-0.040	-0.020	9.203	-1.015	-1.015	0.000	0.000	0.000	0.000
34	A	160	VAL	0	0.010	-0.003	12.819	1.231	1.231	0.000	0.000	0.000	0.000
35	A	161	ARG	1	0.919	0.933	14.988	16.269	16.269	0.000	0.000	0.000	0.000
36	A	162	ASN	0	0.015	0.026	14.761	1.365	1.365	0.000	0.000	0.000	0.000
37	A	163	VAL	0	0.030	0.017	16.775	0.464	0.464	0.000	0.000	0.000	0.000
38	A	164	PRO	0	0.043	0.017	20.558	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	165	LYS	1	0.973	0.996	22.422	10.998	10.998	0.000	0.000	0.000	0.000
40	A	166	TYR	0	0.067	0.037	20.065	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	167	THR	0	-0.026	-0.023	17.224	-0.821	-0.821	0.000	0.000	0.000	0.000
42	A	168	ARG	1	0.878	0.939	19.209	13.015	13.015	0.000	0.000	0.000	0.000
43	A	169	ASP	-1	-0.788	-0.914	22.142	-12.307	-12.307	0.000	0.000	0.000	0.000
44	A	170	ALA	0	0.010	0.008	17.678	0.018	0.018	0.000	0.000	0.000	0.000
45	A	171	LYS	1	0.849	0.897	16.390	18.081	18.081	0.000	0.000	0.000	0.000
46	A	172	ILE	0	-0.026	0.000	20.101	0.240	0.240	0.000	0.000	0.000	0.000
47	A	173	GLU	-1	-0.807	-0.906	20.239	-14.881	-14.881	0.000	0.000	0.000	0.000
48	A	174	ILE	0	-0.036	-0.034	16.018	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	175	GLN	0	0.000	0.003	19.997	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	176	PHE	0	-0.016	0.003	23.073	0.579	0.579	0.000	0.000	0.000	0.000
51	A	177	MET	0	-0.037	-0.008	19.146	-0.163	-0.163	0.000	0.000	0.000	0.000
52	A	178	GLU	-1	-0.857	-0.955	19.528	-15.462	-15.462	0.000	0.000	0.000	0.000
53	A	179	ARG	1	0.924	0.972	22.337	10.914	10.914	0.000	0.000	0.000	0.000
54	A	180	VAL	0	0.029	0.031	25.105	0.466	0.466	0.000	0.000	0.000	0.000
55	A	181	ARG	1	0.796	0.892	22.018	12.512	12.512	0.000	0.000	0.000	0.000
56	A	182	LEU	0	-0.027	-0.016	23.177	0.095	0.095	0.000	0.000	0.000	0.000
57	A	183	SER	0	-0.016	-0.018	26.066	0.179	0.179	0.000	0.000	0.000	0.000
58	A	184	ASP	-1	-0.751	-0.877	29.144	-10.649	-10.649	0.000	0.000	0.000	0.000
59	A	185	VAL	0	-0.067	-0.042	26.729	-0.250	-0.250	0.000	0.000	0.000	0.000
60	A	186	GLU	-1	-0.966	-0.975	27.083	-10.307	-10.307	0.000	0.000	0.000	0.000
61	A	187	ASP	-1	-0.884	-0.918	26.082	-12.255	-12.255	0.000	0.000	0.000	0.000
62	A	188	ARG	1	0.890	0.953	28.184	9.014	9.014	0.000	0.000	0.000	0.000
63	A	189	PHE	0	0.011	-0.005	30.398	0.444	0.444	0.000	0.000	0.000	0.000
64	A	190	PRO	0	0.010	0.031	28.821	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	191	LEU	0	-0.024	-0.023	26.793	0.044	0.044	0.000	0.000	0.000	0.000
66	A	192	MET	0	0.020	0.008	20.297	-0.348	-0.348	0.000	0.000	0.000	0.000
67	A	193	LYS	0	-0.038	-0.005	21.669	0.056	0.056	0.000	0.000	0.000	0.000
68	A	194	ILE	0	-0.043	-0.019	15.818	-0.808	-0.808	0.000	0.000	0.000	0.000
69	A	195	GLN	0	-0.007	0.002	14.292	1.003	1.003	0.000	0.000	0.000	0.000
70	A	196	ARG	1	0.876	0.925	10.297	24.964	24.964	0.000	0.000	0.000	0.000
71	A	197	TYR	0	0.049	0.047	12.571	-1.072	-1.072	0.000	0.000	0.000	0.000
72	A	198	PHE	0	-0.062	-0.050	6.331	-1.868	-1.868	0.000	0.000	0.000	0.000
73	A	199	GLN	0	0.043	0.024	10.942	1.762	1.762	0.000	0.000	0.000	0.000
74	A	200	ASN	0	-0.059	-0.042	5.445	0.216	0.216	0.000	0.000	0.000	0.000
75	A	201	GLU	-1	-0.833	-0.918	5.482	-46.618	-46.618	0.000	0.000	0.000	0.000
76	A	202	THR	0	-0.031	-0.011	8.924	3.067	3.067	0.000	0.000	0.000	0.000
77	A	203	GLY	0	0.013	0.012	11.157	2.251	2.251	0.000	0.000	0.000	0.000
78	A	204	HIS	0	0.023	0.013	10.986	0.511	0.511	0.000	0.000	0.000	0.000
79	A	205	MET	0	-0.018	0.023	11.567	-1.975	-1.975	0.000	0.000	0.000	0.000
80	A	206	CYS	0	-0.045	-0.009	9.275	-0.534	-0.534	0.000	0.000	0.000	0.000
81	A	207	ILE	0	0.034	0.008	11.242	-0.597	-0.597	0.000	0.000	0.000	0.000
82	A	208	VAL	0	-0.025	-0.010	9.703	-0.402	-0.402	0.000	0.000	0.000	0.000
83	A	209	MET	0	0.034	0.010	12.613	1.529	1.529	0.000	0.000	0.000	0.000
84	A	210	PRO	0	0.070	0.032	15.220	-1.311	-1.311	0.000	0.000	0.000	0.000
85	A	211	LYS	1	0.804	0.891	16.459	17.324	17.324	0.000	0.000	0.000	0.000
86	A	212	TYR	0	0.042	0.029	18.055	0.289	0.289	0.000	0.000	0.000	0.000
87	A	213	GLY	0	-0.017	-0.007	21.109	-0.489	-0.489	0.000	0.000	0.000	0.000
88	A	214	PRO	0	-0.014	-0.011	23.546	-0.269	-0.269	0.000	0.000	0.000	0.000
89	A	215	CYS	0	-0.074	0.010	25.332	0.329	0.329	0.000	0.000	0.000	0.000
90	A	216	LEU	0	0.020	-0.004	27.410	0.303	0.303	0.000	0.000	0.000	0.000
91	A	217	LEU	0	0.031	0.005	30.336	0.324	0.324	0.000	0.000	0.000	0.000
92	A	218	ASP	-1	-0.795	-0.924	26.734	-11.522	-11.522	0.000	0.000	0.000	0.000
93	A	219	TRP	0	-0.036	-0.013	30.335	0.087	0.087	0.000	0.000	0.000	0.000
94	A	220	ILE	0	-0.041	-0.021	32.646	0.267	0.267	0.000	0.000	0.000	0.000
95	A	221	MET	0	-0.040	-0.014	30.841	0.333	0.333	0.000	0.000	0.000	0.000
96	A	222	LYS	1	0.851	0.946	31.230	9.861	9.861	0.000	0.000	0.000	0.000
97	A	223	HIS	0	-0.011	-0.024	32.728	0.150	0.150	0.000	0.000	0.000	0.000
98	A	224	GLY	0	0.014	0.033	37.105	0.253	0.253	0.000	0.000	0.000	0.000
99	A	225	PRO	0	-0.019	-0.024	38.203	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	226	PHE	0	0.009	0.015	33.691	0.041	0.041	0.000	0.000	0.000	0.000
101	A	227	ASN	0	0.007	-0.002	39.803	0.082	0.082	0.000	0.000	0.000	0.000
102	A	228	HIS	0	0.068	0.032	41.717	-0.269	-0.269	0.000	0.000	0.000	0.000
103	A	229	ARG	1	0.810	0.895	41.061	7.622	7.622	0.000	0.000	0.000	0.000
104	A	230	HIS	1	0.867	0.928	37.282	8.354	8.354	0.000	0.000	0.000	0.000
105	A	231	LEU	0	0.041	0.031	37.907	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	232	ALA	0	0.023	0.006	39.412	-0.096	-0.096	0.000	0.000	0.000	0.000
107	A	233	GLN	0	-0.023	-0.009	36.802	-0.213	-0.213	0.000	0.000	0.000	0.000
108	A	234	ILE	0	0.013	0.025	34.049	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	235	ILE	0	-0.002	-0.005	35.831	-0.126	-0.126	0.000	0.000	0.000	0.000
110	A	236	PHE	0	-0.010	-0.011	37.592	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	237	GLN	0	-0.045	-0.049	32.439	-0.312	-0.312	0.000	0.000	0.000	0.000
112	A	238	VAL	0	0.045	0.012	32.542	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	239	GLY	0	0.005	-0.005	34.644	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	240	ALA	0	0.027	-0.004	35.625	0.036	0.036	0.000	0.000	0.000	0.000
115	A	241	ALA	0	0.012	0.002	31.458	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	242	LEU	0	-0.005	-0.007	33.259	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	243	ASP	-1	-0.784	-0.889	35.077	-7.854	-7.854	0.000	0.000	0.000	0.000
118	A	244	TYR	-1	-0.791	-0.858	30.194	-10.264	-10.264	0.000	0.000	0.000	0.000
119	A	245	PHE	0	0.018	-0.009	28.778	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	246	HIS	0	-0.068	-0.054	33.733	0.247	0.247	0.000	0.000	0.000	0.000
121	A	247	THR	0	-0.070	-0.058	37.258	0.180	0.180	0.000	0.000	0.000	0.000
122	A	248	GLU	-1	-0.901	-0.941	35.280	-8.325	-8.325	0.000	0.000	0.000	0.000
123	A	249	LEU	0	-0.057	-0.035	30.006	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	250	HIS	1	0.743	0.875	34.077	8.178	8.178	0.000	0.000	0.000	0.000
125	A	251	LEU	0	-0.015	-0.004	30.057	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	252	MET	0	-0.067	-0.007	34.193	0.265	0.265	0.000	0.000	0.000	0.000
127	A	253	HIS	0	0.014	-0.013	27.606	0.137	0.137	0.000	0.000	0.000	0.000
128	A	254	THR	0	-0.057	-0.047	31.309	-0.149	-0.149	0.000	0.000	0.000	0.000
129	A	255	ASP	-1	-0.757	-0.848	29.752	-10.227	-10.227	0.000	0.000	0.000	0.000
130	A	256	LEU	0	0.013	0.029	30.504	-0.282	-0.282	0.000	0.000	0.000	0.000
131	A	257	LYS	1	0.846	0.914	28.196	11.270	11.270	0.000	0.000	0.000	0.000
132	A	258	PRO	0	0.011	0.007	30.740	-0.303	-0.303	0.000	0.000	0.000	0.000
133	A	259	GLU	-1	-0.825	-0.945	27.174	-10.670	-10.670	0.000	0.000	0.000	0.000
134	A	260	ASN	0	-0.049	-0.028	26.017	-0.217	-0.217	0.000	0.000	0.000	0.000
135	A	261	ILE	0	0.019	0.014	27.002	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	262	LEU	0	-0.010	-0.006	22.321	0.051	0.051	0.000	0.000	0.000	0.000
137	A	263	MET	0	0.014	0.010	26.635	0.447	0.447	0.000	0.000	0.000	0.000
138	A	264	GLU	-1	-0.815	-0.887	25.414	-12.993	-12.993	0.000	0.000	0.000	0.000
139	A	265	SER	0	-0.044	-0.056	24.237	-0.521	-0.521	0.000	0.000	0.000	0.000
140	A	266	GLY	0	0.004	-0.023	24.848	0.242	0.242	0.000	0.000	0.000	0.000
141	A	267	ASP	-1	-0.893	-0.895	26.025	-11.658	-11.658	0.000	0.000	0.000	0.000
142	A	268	THR	0	-0.048	-0.049	28.942	0.232	0.232	0.000	0.000	0.000	0.000
143	A	269	SER	0	-0.032	0.004	32.534	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	270	VAL	0	0.029	0.006	35.953	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	271	ASP	-1	-0.806	-0.885	39.188	-7.201	-7.201	0.000	0.000	0.000	0.000
146	A	272	PRO	0	-0.012	-0.006	42.325	0.072	0.072	0.000	0.000	0.000	0.000
147	A	273	MET	0	-0.024	-0.004	45.018	0.205	0.205	0.000	0.000	0.000	0.000
148	A	274	THR	0	-0.102	-0.092	44.550	0.046	0.046	0.000	0.000	0.000	0.000
149	A	275	HIS	0	0.016	0.011	43.206	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	276	ARG	1	0.929	0.975	40.719	7.127	7.127	0.000	0.000	0.000	0.000
151	A	277	ALA	0	0.028	0.023	35.342	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	278	LEU	0	-0.032	-0.015	36.867	0.134	0.134	0.000	0.000	0.000	0.000
153	A	279	PRO	0	0.016	0.008	33.230	-0.219	-0.219	0.000	0.000	0.000	0.000
154	A	280	PRO	0	0.009	-0.004	30.112	0.279	0.279	0.000	0.000	0.000	0.000
155	A	281	GLU	-1	-0.791	-0.869	33.400	-8.048	-8.048	0.000	0.000	0.000	0.000
156	A	282	PRO	0	-0.017	-0.015	34.224	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	283	CYS	0	-0.023	-0.007	33.204	-0.318	-0.318	0.000	0.000	0.000	0.000
158	A	284	ARG	1	0.959	0.990	29.595	10.294	10.294	0.000	0.000	0.000	0.000
159	A	285	VAL	0	0.009	0.003	28.808	-0.171	-0.171	0.000	0.000	0.000	0.000
160	A	286	ARG	1	0.663	0.776	24.477	12.388	12.388	0.000	0.000	0.000	0.000
161	A	287	ILE	0	-0.005	0.017	26.910	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	288	CYS	0	-0.034	-0.016	23.137	-0.634	-0.634	0.000	0.000	0.000	0.000
163	A	289	ASP	-1	-0.877	-0.945	22.637	-13.266	-13.266	0.000	0.000	0.000	0.000
164	A	290	LEU	0	0.049	0.015	23.550	0.478	0.478	0.000	0.000	0.000	0.000
165	A	291	GLY	0	-0.018	-0.011	24.443	0.211	0.211	0.000	0.000	0.000	0.000
166	A	292	GLY	0	-0.001	0.010	25.232	0.182	0.182	0.000	0.000	0.000	0.000
167	A	293	CYS	0	-0.056	0.001	27.744	0.427	0.427	0.000	0.000	0.000	0.000
168	A	294	CYS	0	-0.060	-0.022	30.172	0.085	0.085	0.000	0.000	0.000	0.000
169	A	295	ASP	-1	-0.768	-0.882	33.414	-8.860	-8.860	0.000	0.000	0.000	0.000
170	A	296	GLU	-1	-0.774	-0.854	35.820	-7.776	-7.776	0.000	0.000	0.000	0.000
171	A	297	ARG	1	0.864	0.915	38.994	7.422	7.422	0.000	0.000	0.000	0.000
172	A	298	HIS	1	0.838	0.941	36.755	8.317	8.317	0.000	0.000	0.000	0.000
173	A	299	SER	0	0.013	0.005	38.214	0.291	0.291	0.000	0.000	0.000	0.000
174	A	300	ARG	1	0.875	0.922	40.238	7.356	7.356	0.000	0.000	0.000	0.000
175	A	301	THR	0	0.015	0.005	43.153	0.003	0.003	0.000	0.000	0.000	0.000
176	A	302	ALA	0	0.011	0.020	37.496	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	303	ILE	0	0.017	0.013	37.439	0.036	0.036	0.000	0.000	0.000	0.000
178	A	304	VAL	0	0.009	0.002	34.694	-0.243	-0.243	0.000	0.000	0.000	0.000
179	A	305	SER	0	0.041	0.005	34.010	0.329	0.329	0.000	0.000	0.000	0.000
180	A	306	THR	0	-0.048	-0.040	31.817	0.114	0.114	0.000	0.000	0.000	0.000
181	A	307	ARG	1	0.839	0.928	34.299	7.991	7.991	0.000	0.000	0.000	0.000
182	A	308	HIS	0	0.041	0.027	36.470	0.250	0.250	0.000	0.000	0.000	0.000
183	A	309	TYR	0	-0.036	-0.058	34.291	0.083	0.083	0.000	0.000	0.000	0.000
184	A	310	ARG	1	0.824	0.914	36.486	8.476	8.476	0.000	0.000	0.000	0.000
185	A	311	SER	0	0.048	0.020	39.487	0.199	0.199	0.000	0.000	0.000	0.000
186	A	312	PRO	0	0.042	0.010	42.485	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	313	GLU	-1	-0.785	-0.875	43.579	-7.241	-7.241	0.000	0.000	0.000	0.000
188	A	314	VAL	0	-0.056	-0.014	39.176	0.008	0.008	0.000	0.000	0.000	0.000
189	A	315	VAL	0	-0.044	-0.015	42.546	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	316	LEU	0	-0.006	-0.006	44.175	0.048	0.048	0.000	0.000	0.000	0.000
191	A	317	SER	0	-0.015	-0.019	44.626	0.075	0.075	0.000	0.000	0.000	0.000
192	A	318	LEU	0	-0.009	0.001	45.872	0.088	0.088	0.000	0.000	0.000	0.000
193	A	319	GLY	0	-0.046	0.000	45.571	0.102	0.102	0.000	0.000	0.000	0.000
194	A	320	TRP	0	0.007	-0.025	36.415	0.097	0.097	0.000	0.000	0.000	0.000
195	A	321	MET	0	0.004	0.001	40.651	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	322	TYR	0	0.036	-0.024	37.144	-0.140	-0.140	0.000	0.000	0.000	0.000
197	A	323	SER	0	-0.004	-0.016	39.728	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	324	THR	0	0.033	0.033	37.701	0.114	0.114	0.000	0.000	0.000	0.000
199	A	325	ASP	-1	-0.718	-0.840	35.330	-9.248	-9.248	0.000	0.000	0.000	0.000
200	A	326	LEU	0	-0.044	-0.018	37.575	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	327	TRP	0	0.065	0.037	40.505	0.159	0.159	0.000	0.000	0.000	0.000
202	A	328	SER	0	-0.023	-0.014	36.230	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	329	MET	0	0.019	0.008	36.044	-0.129	-0.129	0.000	0.000	0.000	0.000
204	A	330	GLY	0	0.022	0.008	38.596	0.046	0.046	0.000	0.000	0.000	0.000
205	A	331	CYS	0	-0.065	-0.024	39.492	0.138	0.138	0.000	0.000	0.000	0.000
206	A	332	ILE	0	0.016	0.012	34.311	0.027	0.027	0.000	0.000	0.000	0.000
207	A	333	ILE	0	-0.016	-0.010	38.102	0.005	0.005	0.000	0.000	0.000	0.000
208	A	334	TYR	0	0.041	0.014	40.585	0.134	0.134	0.000	0.000	0.000	0.000
209	A	335	GLU	-1	-0.828	-0.878	36.820	-8.666	-8.666	0.000	0.000	0.000	0.000
210	A	336	LEU	0	-0.032	-0.027	34.939	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	337	TYR	0	-0.001	0.003	38.893	0.080	0.080	0.000	0.000	0.000	0.000
212	A	338	THR	0	-0.044	-0.043	42.594	0.122	0.122	0.000	0.000	0.000	0.000
213	A	339	GLY	0	0.015	0.012	39.841	0.116	0.116	0.000	0.000	0.000	0.000
214	A	340	LYS	1	0.866	0.931	40.192	7.073	7.073	0.000	0.000	0.000	0.000
215	A	341	LEU	0	0.035	0.025	36.817	0.105	0.105	0.000	0.000	0.000	0.000
216	A	342	LEU	0	-0.015	0.000	40.687	0.176	0.176	0.000	0.000	0.000	0.000
217	A	343	TYR	0	-0.056	-0.047	42.095	0.176	0.176	0.000	0.000	0.000	0.000
218	A	344	ASP	-1	-0.860	-0.921	40.290	-8.037	-8.037	0.000	0.000	0.000	0.000
219	A	345	THR	0	-0.062	-0.051	40.936	0.275	0.275	0.000	0.000	0.000	0.000
220	A	346	HIS	0	0.010	-0.003	37.854	-0.258	-0.258	0.000	0.000	0.000	0.000
221	A	347	ASP	-1	-0.813	-0.917	41.485	-6.901	-6.901	0.000	0.000	0.000	0.000
222	A	348	ASN	0	0.006	-0.001	43.989	-0.183	-0.183	0.000	0.000	0.000	0.000
223	A	349	LEU	0	0.015	0.004	46.016	0.037	0.037	0.000	0.000	0.000	0.000
224	A	350	GLU	-1	-0.808	-0.907	45.918	-6.847	-6.847	0.000	0.000	0.000	0.000
225	A	351	HIS	0	-0.017	0.001	42.409	0.184	0.184	0.000	0.000	0.000	0.000
226	A	352	LEU	0	0.051	0.022	46.524	0.064	0.064	0.000	0.000	0.000	0.000
227	A	353	HIS	1	0.840	0.896	49.389	6.077	6.077	0.000	0.000	0.000	0.000
228	A	354	LEU	0	0.021	0.019	46.517	0.119	0.119	0.000	0.000	0.000	0.000
229	A	355	MET	0	-0.004	0.040	45.154	0.077	0.077	0.000	0.000	0.000	0.000
230	A	356	GLU	-1	-0.833	-0.923	49.786	-5.703	-5.703	0.000	0.000	0.000	0.000
231	A	357	LYS	1	0.748	0.886	52.335	6.018	6.018	0.000	0.000	0.000	0.000
232	A	358	THR	0	-0.038	-0.041	48.310	0.019	0.019	0.000	0.000	0.000	0.000
233	A	359	LEU	0	-0.016	0.005	47.838	0.016	0.016	0.000	0.000	0.000	0.000
234	A	360	GLY	0	0.001	-0.005	52.269	0.131	0.131	0.000	0.000	0.000	0.000
235	A	361	ARG	1	0.915	0.976	54.224	5.489	5.489	0.000	0.000	0.000	0.000
236	A	362	LEU	0	0.025	0.025	51.441	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	363	PRO	0	-0.010	-0.001	53.664	0.127	0.127	0.000	0.000	0.000	0.000
238	A	364	ALA	0	0.037	0.014	56.434	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	365	ASP	-1	-0.790	-0.888	56.092	-5.781	-5.781	0.000	0.000	0.000	0.000
240	A	366	TRP	0	0.000	-0.021	49.692	-0.101	-0.101	0.000	0.000	0.000	0.000
241	A	367	SER	0	0.004	0.036	54.109	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	368	VAL	0	0.017	-0.003	56.038	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	369	ARG	1	0.821	0.905	51.378	6.066	6.066	0.000	0.000	0.000	0.000
244	A	370	CYS	0	-0.045	-0.007	50.803	-0.154	-0.154	0.000	0.000	0.000	0.000
245	A	371	GLY	0	0.029	0.040	48.418	0.071	0.071	0.000	0.000	0.000	0.000
246	A	372	THR	0	-0.029	-0.031	45.147	0.052	0.052	0.000	0.000	0.000	0.000
247	A	373	GLN	0	-0.021	-0.028	48.614	0.097	0.097	0.000	0.000	0.000	0.000
248	A	374	GLU	-1	-0.870	-0.943	44.444	-7.240	-7.240	0.000	0.000	0.000	0.000
249	A	375	ALA	0	-0.019	0.005	47.917	0.043	0.043	0.000	0.000	0.000	0.000
250	A	376	ARG	1	0.868	0.908	49.389	6.212	6.212	0.000	0.000	0.000	0.000
251	A	377	ASP	-1	-0.795	-0.880	52.009	-6.002	-6.002	0.000	0.000	0.000	0.000
252	A	378	LEU	0	-0.049	-0.019	48.432	0.055	0.055	0.000	0.000	0.000	0.000
253	A	379	PHE	0	-0.048	-0.028	52.284	0.038	0.038	0.000	0.000	0.000	0.000
254	A	380	THR	0	-0.038	-0.005	56.487	0.040	0.040	0.000	0.000	0.000	0.000
255	A	381	ALA	0	0.033	0.005	60.104	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	382	ALA	0	-0.008	-0.007	62.202	0.036	0.036	0.000	0.000	0.000	0.000
257	A	383	GLY	0	0.044	0.023	59.505	0.023	0.023	0.000	0.000	0.000	0.000
258	A	384	THR	0	-0.030	-0.018	59.011	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	385	LEU	0	0.020	0.006	52.917	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	386	GLN	0	-0.012	0.004	55.678	0.191	0.191	0.000	0.000	0.000	0.000
261	A	387	PRO	0	-0.010	0.007	55.786	-0.114	-0.114	0.000	0.000	0.000	0.000
262	A	388	CYS	0	0.029	0.020	51.973	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	389	LYS	1	0.970	0.961	54.861	5.471	5.471	0.000	0.000	0.000	0.000
264	A	390	ASP	-1	-0.844	-0.905	51.153	-6.268	-6.268	0.000	0.000	0.000	0.000
265	A	391	PRO	0	-0.026	-0.035	53.460	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	392	LYS	1	0.958	0.980	48.302	6.617	6.617	0.000	0.000	0.000	0.000
267	A	393	HIS	0	0.064	0.042	47.808	-0.127	-0.127	0.000	0.000	0.000	0.000
268	A	394	ILE	0	-0.015	0.003	50.727	0.019	0.019	0.000	0.000	0.000	0.000
269	A	395	ALA	0	0.006	0.006	52.180	0.040	0.040	0.000	0.000	0.000	0.000
270	A	396	ARG	1	0.846	0.912	43.780	7.214	7.214	0.000	0.000	0.000	0.000
271	A	397	ILE	0	0.028	0.010	50.507	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	398	ALA	0	-0.019	-0.014	52.587	0.062	0.062	0.000	0.000	0.000	0.000
273	A	399	ARG	1	0.916	0.958	50.178	6.343	6.343	0.000	0.000	0.000	0.000
274	A	400	ALA	0	0.021	0.025	50.055	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	401	ARG	1	0.925	0.953	51.006	5.946	5.946	0.000	0.000	0.000	0.000
276	A	402	PRO	0	0.026	0.022	51.361	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	403	VAL	0	0.057	0.020	48.171	0.004	0.004	0.000	0.000	0.000	0.000
278	A	404	ARG	1	0.916	0.944	50.746	5.876	5.876	0.000	0.000	0.000	0.000
279	A	405	GLU	-1	-0.945	-0.965	53.917	-5.548	-5.548	0.000	0.000	0.000	0.000
280	A	406	VAL	0	-0.047	-0.021	48.437	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	407	ILE	0	-0.038	-0.004	46.741	-0.088	-0.088	0.000	0.000	0.000	0.000
282	A	408	THR	0	0.062	0.026	50.398	0.057	0.057	0.000	0.000	0.000	0.000
283	A	409	GLU	-1	-0.762	-0.849	49.571	-6.231	-6.231	0.000	0.000	0.000	0.000
284	A	410	PRO	0	0.029	0.009	51.279	-0.078	-0.078	0.000	0.000	0.000	0.000
285	A	411	LEU	0	-0.001	-0.003	50.414	0.002	0.002	0.000	0.000	0.000	0.000
286	A	412	LEU	0	0.017	0.011	44.307	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	413	CYS	0	-0.062	-0.023	47.852	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	414	ASP	-1	-0.863	-0.922	50.294	-6.258	-6.258	0.000	0.000	0.000	0.000
289	A	415	LEU	0	-0.017	-0.002	43.707	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	416	ILE	0	0.028	0.000	44.337	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	417	LEU	0	-0.010	-0.016	46.420	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	418	ASN	0	-0.041	-0.023	49.203	0.063	0.063	0.000	0.000	0.000	0.000
293	A	419	LEU	0	-0.034	-0.007	42.155	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	420	LEU	0	-0.037	-0.019	43.482	-0.114	-0.114	0.000	0.000	0.000	0.000
295	A	421	HIS	0	0.051	0.039	46.643	0.068	0.068	0.000	0.000	0.000	0.000
296	A	422	TYR	0	-0.006	-0.035	48.260	-0.196	-0.196	0.000	0.000	0.000	0.000
297	A	423	ASP	-1	-0.863	-0.925	50.219	-6.210	-6.210	0.000	0.000	0.000	0.000
298	A	424	ARG	1	0.854	0.903	44.714	6.993	6.993	0.000	0.000	0.000	0.000
299	A	425	GLN	0	-0.031	-0.020	47.474	-0.109	-0.109	0.000	0.000	0.000	0.000
300	A	426	ARG	1	0.896	0.957	50.136	6.012	6.012	0.000	0.000	0.000	0.000
301	A	427	ARG	1	0.676	0.806	43.542	7.188	7.188	0.000	0.000	0.000	0.000
302	A	428	LEU	0	-0.035	-0.008	45.611	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	429	ASN	0	0.069	0.020	43.227	-0.250	-0.250	0.000	0.000	0.000	0.000
304	A	430	ALA	0	0.041	0.017	38.615	0.050	0.050	0.000	0.000	0.000	0.000
305	A	431	ARG	1	0.841	0.895	40.665	7.556	7.556	0.000	0.000	0.000	0.000
306	A	432	GLN	0	-0.002	0.004	42.686	0.023	0.023	0.000	0.000	0.000	0.000
307	A	433	MET	0	-0.039	0.004	37.917	0.097	0.097	0.000	0.000	0.000	0.000
308	A	434	MET	0	-0.038	0.001	39.521	0.003	0.003	0.000	0.000	0.000	0.000
309	A	435	SER	0	-0.004	-0.014	41.913	0.034	0.034	0.000	0.000	0.000	0.000
310	A	436	HIS	0	0.005	0.005	45.411	0.134	0.134	0.000	0.000	0.000	0.000
311	A	437	ALA	0	0.019	0.005	47.385	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	438	TYR	0	0.014	-0.027	43.320	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	439	VAL	0	0.004	-0.004	42.543	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	440	HIS	0	-0.015	-0.008	45.112	-0.050	-0.050	0.000	0.000	0.000	0.000
315	A	441	LYS	1	0.853	0.948	47.765	6.260	6.260	0.000	0.000	0.000	0.000
316	A	442	TYR	0	-0.071	-0.074	45.446	0.083	0.083	0.000	0.000	0.000	0.000
317	A	443	PHE	0	0.011	-0.002	39.254	-0.172	-0.172	0.000	0.000	0.000	0.000
318	A	444	PRO	0	0.065	0.053	44.056	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	445	GLU	-1	-0.759	-0.868	42.809	-7.347	-7.347	0.000	0.000	0.000	0.000
320	A	446	CYS	0	-0.087	-0.026	41.814	-0.098	-0.098	0.000	0.000	0.000	0.000
321	A	447	ARG	1	0.939	0.959	42.866	6.504	6.504	0.000	0.000	0.000	0.000
322	A	448	GLN	0	-0.020	0.004	43.608	0.071	0.071	0.000	0.000	0.000	0.000
323	A	449	HIS	0	0.021	0.026	35.332	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	450	PRO	0	0.053	0.026	37.154	0.157	0.157	0.000	0.000	0.000	0.000
325	A	451	ASN	0	-0.018	-0.022	34.499	0.057	0.057	0.000	0.000	0.000	0.000
326	A	452	HIS	0	-0.043	-0.022	39.032	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	453	VAL	0	-0.001	-0.006	42.532	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	454	ASP	-1	-0.869	-0.949	44.706	-6.556	-6.556	0.000	0.000	0.000	0.000
329	A	455	ASN	0	-0.105	-0.058	43.220	0.212	0.212	0.000	0.000	0.000	0.000
330	A	456	ARG	1	0.842	0.938	38.304	8.065	8.065	0.000	0.000	0.000	0.000
331	A	457	SER	0	0.035	0.022	42.594	0.115	0.115	0.000	0.000	0.000	0.000
332	A	458	LYS	1	0.951	0.965	44.654	6.456	6.456	0.000	0.000	0.000	0.000
333	A	459	LEU	0	-0.009	0.005	41.216	-0.112	-0.112	0.000	0.000	0.000	0.000
334	A	460	PRO	0	0.066	0.042	40.340	0.242	0.242	0.000	0.000	0.000	0.000
335	A	461	PRO	0	-0.009	-0.007	43.670	0.003	0.003	0.000	0.000	0.000	0.000
336	A	462	THR	0	-0.002	0.002	43.601	-0.117	-0.117	0.000	0.000	0.000	0.000
337	A	463	PRO	0	-0.003	-0.006	41.250	0.144	0.144	0.000	0.000	0.000	0.000
338	A	464	VAL	0	-0.033	-0.006	44.181	0.112	0.112	0.000	0.000	0.000	0.000
339	A	465	MET	-1	-0.765	-0.856	43.876	-7.518	-7.518	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:127:GLY)