FMO DATABASE

FMODB ID: RQ278

Calculation Name: 1V9S-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V9S

Chain ID: B

ChEMBL ID:

UniProt ID: Q72J35

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2298320.22049
FMO2-HF: Nuclear repulsion	2218813.972014
FMO2-HF: Total energy	-79506.248476
FMO2-MP2: Total energy	-79738.546737

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:MET)

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

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.
-142.966	-136.849	29.313	-9.481	-25.949	-0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.941

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	0.036	0.016	2.260	-3.119	-0.084	2.446	-1.889	-3.592	-0.014
4	A	4	THR	0	-0.034	-0.033	4.357	0.992	1.098	0.000	-0.033	-0.073	0.000
133	A	133	LEU	0	0.025	0.029	4.405	0.174	0.256	-0.001	-0.004	-0.076	0.000
166	A	166	LEU	0	-0.036	-0.032	2.539	-3.001	-2.084	0.613	-0.316	-1.214	-0.001
167	A	167	GLU	-1	-0.912	-0.960	2.737	-33.768	-32.331	0.852	-0.726	-1.564	-0.013
169	A	169	ILE	0	-0.020	-0.019	2.854	-0.391	-0.530	3.057	-0.578	-2.340	0.000
170	A	170	ALA	0	-0.005	-0.017	2.186	-3.869	-4.922	8.903	-2.941	-4.908	-0.012
171	A	171	LYS	1	0.858	0.935	3.071	25.134	20.082	0.132	5.435	-0.515	-0.002
174	A	174	PRO	0	0.051	0.030	2.548	-7.523	-5.791	0.402	-0.782	-1.352	-0.005
175	A	175	ASP	-1	-0.931	-0.970	2.166	-71.039	-67.785	5.621	-4.881	-3.994	-0.046
176	A	176	THR	0	-0.074	-0.038	2.777	4.629	5.887	0.284	-0.452	-1.091	-0.001
177	A	177	GLU	-1	-0.822	-0.909	2.508	-48.998	-47.648	2.702	-1.565	-2.487	-0.019
178	A	178	VAL	0	0.002	-0.017	2.642	6.305	5.481	4.303	-0.734	-2.745	-0.002
179	A	179	VAL	0	0.000	0.001	4.527	-0.703	-0.689	-0.001	-0.015	0.002	0.000
5	A	5	LEU	0	0.010	0.009	7.876	1.269	1.269	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.029	-0.021	9.891	0.894	0.894	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.854	-0.910	13.087	-14.901	-14.901	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.074	0.016	15.880	0.544	0.544	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.024	19.224	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.014	-0.019	22.309	0.301	0.301	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.012	0.013	15.675	0.249	0.249	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.020	-0.020	18.237	0.582	0.582	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.014	0.013	19.863	0.476	0.476	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.833	0.893	21.410	11.391	11.391	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.039	0.020	15.726	0.198	0.198	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.011	-0.003	19.905	0.094	0.094	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.017	-0.014	22.587	0.291	0.291	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.012	0.020	19.000	0.208	0.208	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.799	0.844	15.322	14.898	14.898	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.816	-0.868	21.662	-9.349	-9.349	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.982	0.990	25.491	9.330	9.330	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.807	0.879	26.746	9.170	9.170	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.042	-0.016	26.100	0.382	0.382	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.061	0.033	27.441	-0.212	-0.212	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.036	-0.009	27.429	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.765	0.887	27.854	8.658	8.658	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.791	-0.902	28.241	-9.220	-9.220	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.010	-0.007	20.141	-0.400	-0.400	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.917	0.961	23.378	9.371	9.371	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.845	-0.907	23.959	-9.586	-9.586	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.016	0.001	23.071	-0.328	-0.328	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.004	0.002	19.694	-0.567	-0.567	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.889	-0.925	19.593	-11.356	-11.356	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.832	-0.907	21.127	-11.150	-11.150	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.011	16.267	-0.338	-0.338	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.001	0.014	16.525	-0.753	-0.753	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.037	-0.019	17.425	-0.373	-0.373	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.030	-0.018	18.799	-0.217	-0.217	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.044	-0.016	11.174	-0.151	-0.151	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	0.002	14.556	-1.049	-1.049	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.018	0.002	16.545	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.812	-0.875	13.378	-18.508	-18.508	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.023	-0.013	12.216	-0.899	-0.899	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.015	-0.016	13.190	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.845	0.899	15.768	17.548	17.548	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.787	-0.861	12.502	-22.326	-22.326	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.052	-0.031	16.160	-0.249	-0.249	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.884	-0.919	18.542	-14.243	-14.243	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.042	-0.033	20.877	0.516	0.516	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.882	-0.938	24.668	-11.082	-11.082	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.912	-0.961	27.832	-9.662	-9.662	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.010	0.005	31.363	0.229	0.229	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.033	-0.030	34.479	0.056	0.056	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.011	0.004	36.416	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.913	-0.958	39.299	-6.948	-6.948	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.014	0.007	41.080	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.001	-0.009	42.785	0.120	0.120	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.079	-0.040	45.539	0.137	0.137	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.028	0.011	44.994	0.132	0.132	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.032	0.012	43.215	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.005	0.011	38.848	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.848	0.918	35.039	8.710	8.710	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.000	-0.002	33.271	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.953	0.970	27.822	11.032	11.032	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.009	0.005	28.481	0.127	0.127	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.005	-0.006	22.070	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	0.007	23.230	0.319	0.319	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.013	0.010	23.215	-0.478	-0.478	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.758	0.884	22.639	12.176	12.176	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.896	0.952	22.151	10.184	10.184	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.064	0.047	18.239	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.001	-0.005	17.242	0.710	0.710	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.004	0.006	16.873	-0.949	-0.949	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.013	-0.004	15.337	0.862	0.862	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	0.017	15.709	-0.821	-0.821	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.005	0.004	12.416	0.316	0.316	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.070	-0.019	16.840	0.392	0.392	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.927	0.926	19.224	10.666	10.666	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.037	0.007	17.291	0.224	0.224	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.065	0.027	16.847	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.036	-0.022	17.564	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.017	0.016	19.261	0.205	0.205	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.007	-0.004	13.221	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.018	-0.002	18.652	-0.134	-0.134	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.899	-0.952	20.685	-10.821	-10.821	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.020	0.008	21.621	0.259	0.259	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.027	-0.018	16.375	0.137	0.137	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.008	-0.006	20.902	0.120	0.120	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.849	0.912	24.172	10.867	10.867	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.054	-0.007	20.931	0.257	0.257	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.017	-0.012	20.804	0.148	0.148	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.061	0.033	24.209	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.045	-0.029	26.552	0.111	0.111	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.008	0.005	21.573	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.858	0.926	22.198	11.500	11.500	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.067	0.030	21.216	-0.612	-0.612	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.030	-0.012	20.010	0.311	0.311	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.031	-0.015	20.247	-0.100	-0.100	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.035	0.012	15.268	0.254	0.254	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.003	-0.007	18.908	-0.163	-0.163	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.003	0.000	15.365	0.081	0.081	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.024	0.016	19.527	0.125	0.125	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.832	0.922	15.002	14.307	14.307	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.800	-0.895	19.099	-10.900	-10.900	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.028	-0.024	20.810	-0.420	-0.420	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.917	-0.947	22.956	-10.328	-10.328	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.080	-0.058	21.424	-0.449	-0.449	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.037	-0.015	16.561	-0.773	-0.773	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.018	-0.008	16.215	-1.604	-1.604	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.057	-0.025	15.038	0.508	0.508	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.036	0.023	17.906	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.001	-0.012	19.926	-0.324	-0.324	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.005	-0.008	21.508	0.328	0.328	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.011	-0.013	22.891	0.469	0.469	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.002	0.005	18.728	-0.562	-0.562	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.919	0.969	22.070	11.262	11.262	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.035	0.023	17.666	-0.485	-0.485	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.007	-0.001	20.130	0.574	0.574	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.032	0.024	22.129	-0.337	-0.337	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.787	-0.895	23.077	-11.763	-11.763	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.033	-0.012	16.785	-0.312	-0.312	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.033	0.019	17.313	-0.742	-0.742	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.897	-0.958	18.263	-12.737	-12.737	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.768	0.873	18.457	13.419	13.419	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.861	0.935	12.468	19.992	19.992	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.025	0.000	13.503	1.103	1.103	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.023	0.008	12.372	-1.573	-1.573	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.010	0.004	9.710	1.340	1.340	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.007	-0.015	11.613	-1.026	-1.026	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.802	-0.936	11.706	-15.855	-15.855	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.002	-0.006	11.775	-0.899	-0.899	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.016	0.008	12.396	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.016	-0.012	8.853	-0.602	-0.602	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.052	0.028	9.613	-1.101	-1.101	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.021	0.003	7.900	-0.953	-0.953	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.018	-0.004	8.637	-0.377	-0.377	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.009	0.003	12.135	-0.238	-0.238	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.058	0.017	8.327	0.118	0.118	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.003	-0.014	8.759	-0.634	-0.634	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.032	0.033	9.623	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.011	-0.005	12.103	0.390	0.390	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.009	0.001	6.397	0.542	0.542	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.028	10.544	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.033	-0.014	12.881	0.678	0.678	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.002	0.003	11.799	0.953	0.953	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.979	0.996	9.606	26.926	26.926	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.851	-0.914	13.393	-14.375	-14.375	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.740	0.846	16.607	15.220	15.220	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.023	0.015	16.638	0.542	0.542	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.025	-0.006	13.433	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.016	-0.016	11.500	-1.309	-1.309	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.017	0.007	9.740	0.781	0.781	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.035	-0.009	8.701	0.924	0.924	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.776	0.893	7.514	22.620	22.620	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.008	0.000	5.583	2.464	2.464	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.046	-0.017	7.783	-1.150	-1.150	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.005	0.007	8.717	1.190	1.190	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.004	-0.004	10.615	-0.302	-0.302	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.023	-0.008	11.716	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.023	0.007	6.503	-0.394	-0.394	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.023	0.024	8.653	0.702	0.702	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.020	0.004	7.039	-2.091	-2.091	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.811	-0.912	6.454	-20.910	-20.910	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.041	0.020	6.677	-0.864	-0.864	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.843	0.921	5.483	20.300	20.300	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.806	-0.871	6.523	-23.058	-23.058	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.052	-0.021	5.543	1.096	1.096	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.003	-0.012	6.358	1.051	1.051	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.011	0.013	9.045	0.400	0.400	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.026	-0.016	11.829	0.741	0.741	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.028	-0.010	7.275	-1.152	-1.152	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.748	-0.839	10.300	-14.961	-14.961	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.930	-0.970	11.851	-14.846	-14.846	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.912	0.953	12.890	12.846	12.846	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.013	0.018	12.059	0.211	0.211	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.007	-0.006	15.219	0.189	0.189	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.818	-0.905	18.511	-11.606	-11.606	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.857	0.924	20.680	11.215	11.215	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.093	0.046	16.336	-0.091	-0.091	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.093	-0.069	15.567	-0.635	-0.635	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.002	-0.005	11.476	0.092	0.092	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.042	0.003	14.966	0.918	0.918	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.070	0.004	15.727	-0.688	-0.688	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.002	0.012	16.031	0.482	0.482	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.003	-0.011	17.056	0.203	0.203	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.000	0.012	19.654	0.538	0.538	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.778	-0.884	19.107	-12.721	-12.721	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.053	0.015	17.762	0.365	0.365	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.002	0.004	19.744	0.238	0.238	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.795	-0.887	21.632	-10.040	-10.040	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.746	0.854	22.601	11.377	11.377	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.008	0.005	19.906	0.204	0.204	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.047	-0.035	23.357	0.362	0.362	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.022	0.005	27.426	0.305	0.305	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.057	-0.024	26.585	0.180	0.180	0.000	0.000	0.000	0.000
208	A	208	LYS	0	-0.022	-0.004	26.929	0.287	0.287	0.000	0.000	0.000	0.000

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