FMO DATABASE

FMODB ID: 3KRVL

Calculation Name: 1V5X-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V5X

Chain ID: A

ChEMBL ID:

UniProt ID: P83825

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2192108.934434
FMO2-HF: Nuclear repulsion	2117683.21096
FMO2-HF: Total energy	-74425.723473
FMO2-MP2: Total energy	-74647.387087

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.
-92.824	-82.473	11.07	-5.795	-15.627	-0.061

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 : 0.848 / q_NPA : 0.943

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	VAL	0	0.022	0.013	2.537	-4.972	-1.491	1.003	-1.836	-2.649	-0.016
4	A	4	LYS	1	0.752	0.819	4.945	23.323	23.385	-0.001	-0.007	-0.054	0.000
164	A	164	LEU	0	-0.030	-0.009	2.471	-6.412	-5.353	2.297	-0.737	-2.619	-0.006
165	A	165	ALA	0	0.011	0.008	3.841	-1.562	-1.383	0.000	0.001	-0.180	0.000
167	A	167	ARG	1	0.886	0.959	2.380	32.871	33.169	1.093	-0.514	-0.877	-0.001
168	A	168	PRO	0	0.035	0.032	2.267	1.375	1.872	1.975	-0.151	-2.321	-0.004
169	A	169	TYR	0	-0.009	-0.008	2.553	-10.346	-7.832	1.142	-1.622	-2.035	-0.023
170	A	170	ALA	0	-0.018	-0.023	3.188	-4.010	-3.206	1.047	-0.677	-1.173	-0.002
171	A	171	LEU	0	0.013	0.014	2.359	1.263	1.878	1.908	0.111	-2.634	-0.005
172	A	172	ASP	-1	-0.799	-0.898	4.666	-23.372	-23.357	-0.001	-0.007	-0.007	0.000
196	A	196	LEU	0	-0.028	-0.025	2.398	-3.737	-2.910	0.607	-0.356	-1.078	-0.004
5	A	5	ILE	0	0.005	0.004	8.358	-0.543	-0.543	0.000	0.000	0.000	0.000
6	A	6	CYS	-1	-0.799	-0.795	11.037	-16.861	-16.861	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.009	-0.031	13.876	0.286	0.286	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.039	-0.025	14.834	0.315	0.315	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.030	-0.026	18.386	0.654	0.654	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.803	0.861	21.220	14.030	14.030	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.052	0.021	20.878	-0.666	-0.666	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.859	-0.915	21.097	-13.565	-13.565	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.765	-0.871	17.574	-15.555	-15.555	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.013	-0.002	16.588	-1.228	-1.228	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.056	0.027	16.479	-1.111	-1.111	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.057	-0.011	15.412	-0.739	-0.739	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.018	-0.004	12.479	-1.285	-1.285	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.847	-0.928	12.221	-20.024	-20.024	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.025	-0.016	12.954	-1.370	-1.370	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.081	-0.036	10.716	0.131	0.131	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.004	0.017	8.496	-2.967	-2.967	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.045	-0.024	7.672	-5.181	-5.181	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.002	-0.014	5.212	0.917	0.917	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.033	-0.017	9.418	2.580	2.580	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.024	0.013	11.058	-0.984	-0.984	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.026	0.002	13.865	0.757	0.757	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.014	0.006	15.467	0.366	0.366	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.016	-0.015	18.744	0.259	0.259	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.034	0.017	20.962	0.456	0.456	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.012	0.020	23.369	0.488	0.488	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.029	-0.025	25.047	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.025	0.016	28.034	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.025	-0.004	21.729	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.896	0.927	21.152	12.737	12.737	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.757	0.850	18.195	15.089	15.089	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.925	0.984	21.726	10.014	10.014	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.008	0.011	22.211	0.149	0.149	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.009	0.001	24.929	0.152	0.152	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.056	0.026	26.237	-0.434	-0.434	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.820	-0.937	26.854	-10.087	-10.087	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.027	-0.006	26.924	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	-0.013	22.606	-0.362	-0.362	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.929	0.989	23.293	9.881	9.881	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.014	0.014	25.535	-0.236	-0.236	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.064	-0.039	20.691	-0.216	-0.216	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.009	-0.001	21.558	-0.472	-0.472	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.957	-0.985	22.601	-10.981	-10.981	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.038	-0.014	24.283	0.186	0.186	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.036	0.003	17.765	-0.428	-0.428	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.037	0.021	19.019	0.630	0.630	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.032	-0.028	19.175	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.066	-0.045	14.508	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.038	0.037	12.828	-1.863	-1.863	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.041	-0.023	12.937	1.392	1.392	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.851	0.922	14.510	14.932	14.932	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.012	0.001	13.289	0.432	0.432	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.060	0.033	16.635	0.229	0.229	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.060	-0.033	16.765	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.044	0.005	19.556	0.543	0.543	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.898	22.004	11.622	11.622	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.872	-0.932	24.641	-10.461	-10.461	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.041	-0.034	26.492	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.042	0.028	28.119	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.031	-0.002	28.628	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.939	-0.963	29.694	-8.791	-8.791	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.860	-0.920	29.315	-9.573	-9.573	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.025	-0.014	24.414	-0.196	-0.196	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	-0.008	26.519	-0.343	-0.343	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.972	0.999	28.146	8.697	8.697	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.029	0.006	26.757	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.054	-0.006	20.758	-0.393	-0.393	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.954	-0.958	25.268	-9.939	-9.939	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.968	-0.979	28.032	-9.745	-9.745	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.005	-0.014	24.616	0.077	0.077	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.812	0.900	24.665	10.143	10.143	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.018	0.001	20.263	-0.625	-0.625	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.022	-0.002	18.261	-0.279	-0.279	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.020	-0.014	15.069	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.066	0.039	18.249	0.068	0.068	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.011	-0.019	14.128	-1.369	-1.369	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.008	0.012	17.798	0.491	0.491	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.049	0.012	15.470	-0.644	-0.644	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.047	-0.011	20.291	0.126	0.126	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.945	-0.963	22.989	-12.427	-12.427	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.731	-0.871	23.284	-11.856	-11.856	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.032	0.040	25.223	-0.328	-0.328	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.038	0.014	25.049	-0.284	-0.284	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.844	-0.937	26.086	-10.021	-10.021	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.023	-0.025	27.295	0.061	0.061	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.020	0.018	22.285	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.852	-0.926	24.047	-11.425	-11.425	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.036	-0.016	26.068	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	-0.013	23.156	0.051	0.051	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.035	0.007	22.806	-0.242	-0.242	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.775	0.886	23.686	10.354	10.354	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.074	-0.025	25.477	0.290	0.290	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.018	0.013	21.305	-0.248	-0.248	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.041	-0.016	17.116	0.038	0.038	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.040	0.032	18.283	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.049	-0.028	12.363	-0.789	-0.789	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.851	0.939	15.829	13.656	13.656	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.028	-0.005	15.881	-0.924	-0.924	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.029	0.002	16.452	0.793	0.793	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.001	0.013	16.869	-0.798	-0.798	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.025	-0.019	13.994	0.385	0.385	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.898	-0.953	18.277	-11.216	-11.216	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.012	-0.001	19.837	0.559	0.559	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.052	-0.022	17.935	-0.697	-0.697	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.033	0.009	15.597	0.454	0.454	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.941	0.974	17.669	11.787	11.787	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.002	-0.007	17.934	-0.297	-0.297	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.882	-0.928	18.933	-11.195	-11.195	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.016	0.003	17.142	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.047	-0.031	16.578	-0.464	-0.464	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.857	-0.921	17.678	-12.470	-12.470	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.030	-0.033	19.672	0.247	0.247	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.007	0.011	19.681	-0.742	-0.742	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.007	-0.005	17.104	0.038	0.038	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.023	-0.011	15.078	-1.087	-1.087	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.067	-0.040	10.956	-1.173	-1.173	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.031	0.026	12.066	0.950	0.950	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.018	-0.008	11.291	-1.402	-1.402	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.019	0.009	11.131	1.253	1.253	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.754	-0.901	12.361	-18.220	-18.220	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.041	0.010	14.908	0.537	0.537	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.845	0.931	17.097	11.523	11.523	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.930	0.953	20.675	12.679	12.679	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.061	0.061	18.826	-0.476	-0.476	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.034	0.025	17.193	0.419	0.419	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.051	-0.054	18.233	0.425	0.425	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.035	-0.015	16.973	0.394	0.394	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.933	-0.952	17.129	-13.618	-13.618	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.026	0.018	14.768	-0.712	-0.712	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.029	-0.019	11.350	0.799	0.799	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.001	0.017	14.422	-0.935	-0.935	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.925	0.932	9.506	22.289	22.289	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	-0.011	11.753	-0.690	-0.690	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.019	0.002	14.340	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.098	0.050	10.437	0.467	0.467	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.920	0.968	11.651	18.289	18.289	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.008	0.001	13.271	-0.154	-0.154	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.054	0.040	13.113	0.364	0.364	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.007	0.000	7.256	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.027	-0.014	10.899	-0.341	-0.341	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.031	-0.032	13.768	0.469	0.469	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.004	0.006	11.618	0.448	0.448	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.797	0.902	11.900	15.136	15.136	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.921	0.959	9.007	20.046	20.046	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.031	0.030	8.113	0.807	0.807	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.017	-0.019	7.006	-3.071	-3.071	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.017	0.000	5.777	2.115	2.115	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.068	0.020	8.040	-1.785	-1.785	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.006	0.001	10.750	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.022	-0.011	12.671	-0.492	-0.492	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.051	-0.006	6.801	-0.154	-0.154	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.022	0.002	10.246	0.662	0.662	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.020	0.006	9.692	-1.652	-1.652	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.855	-0.923	10.679	-21.159	-21.159	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.021	0.012	10.695	-1.931	-1.931	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.022	0.016	5.486	-1.163	-1.163	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.821	-0.907	6.482	-26.768	-26.768	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.882	-0.925	7.926	-21.443	-21.443	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.005	-0.018	4.958	0.235	0.235	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.073	-0.040	5.728	1.974	1.974	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.003	-0.006	6.166	0.666	0.666	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.054	0.017	10.025	0.788	0.788	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.030	-0.010	13.802	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.002	0.018	12.768	0.599	0.599	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.004	-0.014	10.949	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.750	-0.824	13.984	-15.308	-15.308	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.930	-0.955	17.497	-13.315	-13.315	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.016	0.008	21.034	0.629	0.629	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.089	-0.043	20.324	-0.558	-0.558	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.030	0.006	19.685	0.557	0.557	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.005	0.023	20.684	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.780	0.861	15.118	16.758	16.758	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.048	0.037	17.486	0.382	0.382	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.042	-0.004	16.613	-1.125	-1.125	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.957	-0.965	16.592	-18.258	-18.258	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.935	0.962	14.498	15.845	15.845	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.001	0.000	11.690	-1.950	-1.950	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.979	0.989	11.477	16.650	16.650	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.030	0.018	12.117	-1.713	-1.713	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.021	-0.008	6.775	-1.466	-1.466	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.025	-0.002	6.504	-3.831	-3.831	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.006	0.005	7.845	-2.349	-2.349	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.752	0.856	8.677	25.099	25.099	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.001	0.006	5.348	-4.093	-4.093	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.038	-0.012	6.930	2.650	2.650	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.107	-0.053	6.501	2.511	2.511	0.000	0.000	0.000	0.000
200	A	200	ARG	0	0.020	0.024	5.288	-19.679	-19.679	0.000	0.000	0.000	0.000

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