FMO DATABASE

FMODB ID: 64M8Z

Calculation Name: 5DCX-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DCX

Chain ID: D

ChEMBL ID:

UniProt ID: P03132

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2493355.963139
FMO2-HF: Nuclear repulsion	2409420.462158
FMO2-HF: Total energy	-83935.500981
FMO2-MP2: Total energy	-84181.977243

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.
-109.531	-105.73	1.946	-2.246	-3.502	-0.023

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 : 0.874 / q_NPA : 0.931

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	GLY	0	0.053	0.023	2.377	-8.630	-6.539	1.906	-1.696	-2.301	-0.019
4	A	4	PHE	0	0.019	0.004	4.379	1.690	1.894	-0.001	-0.010	-0.193	0.000
77	A	77	LEU	0	-0.008	0.012	4.166	1.905	2.043	-0.001	-0.011	-0.126	0.000
149	A	149	ASP	-1	-0.780	-0.873	4.998	-47.856	-47.801	-0.001	-0.003	-0.051	0.000
150	A	150	GLU	-1	-0.809	-0.885	3.505	-45.999	-44.686	0.043	-0.526	-0.831	-0.004
5	A	5	TYR	0	-0.060	-0.047	7.514	1.398	1.398	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.744	-0.842	11.225	-18.722	-18.722	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.064	-0.032	13.570	0.880	0.880	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.008	0.013	16.870	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.028	-0.016	19.773	0.478	0.478	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.821	0.911	22.643	11.290	11.290	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.035	-0.022	25.330	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.045	-0.022	27.957	0.181	0.181	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.033	-0.023	31.715	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.832	-0.901	33.684	-7.675	-7.675	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	-0.010	36.096	-0.154	-0.154	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.867	-0.930	38.364	-7.244	-7.244	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.055	-0.029	38.920	0.045	0.045	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.002	-0.015	33.859	-0.254	-0.254	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.066	-0.023	33.175	-0.280	-0.280	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.060	0.038	37.086	0.124	0.124	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.008	0.002	40.896	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.062	-0.006	35.735	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.028	0.004	40.083	0.104	0.104	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.796	-0.905	40.726	-7.081	-7.081	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.062	-0.012	39.748	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.013	-0.027	32.748	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.043	0.022	37.416	-0.175	-0.175	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.002	-0.018	39.407	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.074	-0.021	30.019	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.030	-0.028	33.632	-0.208	-0.208	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.037	-0.009	35.756	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.895	-0.953	38.533	-7.453	-7.453	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.771	0.904	30.112	9.817	9.817	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.921	-0.946	33.966	-8.303	-8.303	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.070	-0.062	27.350	-0.409	-0.409	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.884	-0.938	30.297	-8.895	-8.895	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.018	25.656	-0.400	-0.400	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.011	-0.001	22.918	0.239	0.239	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	-0.007	26.006	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.916	-0.943	22.667	-11.709	-11.709	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.061	-0.043	23.579	-0.301	-0.301	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.767	-0.865	24.514	-11.537	-11.537	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.067	-0.021	23.944	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.810	-0.902	27.388	-8.677	-8.677	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.042	0.011	30.513	-0.210	-0.210	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.068	-0.045	31.897	0.193	0.193	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.067	-0.021	30.635	0.075	0.075	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.043	-0.009	27.229	-0.334	-0.334	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.806	-0.892	30.136	-8.756	-8.756	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.055	0.016	30.879	-0.370	-0.370	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.068	0.048	31.806	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	-0.010	30.042	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.017	0.011	25.388	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.010	0.024	27.364	-0.449	-0.449	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.026	-0.012	28.453	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.001	-0.003	24.337	-0.340	-0.340	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.719	-0.824	23.667	-12.513	-12.513	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.868	0.932	23.623	10.246	10.246	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.020	-0.007	23.522	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.008	-0.006	18.669	-1.049	-1.049	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.824	0.871	19.725	11.166	11.166	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.818	-0.898	21.410	-11.762	-11.762	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.009	0.002	15.561	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.006	14.668	-0.529	-0.529	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.080	-0.039	17.904	-0.388	-0.388	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.870	-0.957	20.621	-12.478	-12.478	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.044	0.020	12.053	0.805	0.805	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.923	0.998	14.917	17.262	17.262	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.859	0.938	17.422	12.457	12.457	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.059	-0.027	17.675	0.258	0.258	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.036	-0.035	13.758	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.858	0.921	15.223	14.253	14.253	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.042	0.028	11.550	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.032	-0.016	13.681	-0.356	-0.356	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.879	-0.960	11.646	-18.414	-18.414	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.049	-0.005	9.411	-1.595	-1.595	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.004	-0.014	8.287	-0.185	-0.185	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.038	0.028	10.642	0.281	0.281	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.029	-0.012	12.282	0.085	0.085	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.008	-0.002	15.902	0.137	0.137	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.025	-0.027	18.213	0.059	0.059	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.746	-0.872	19.937	-14.617	-14.617	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.829	0.904	23.913	9.563	9.563	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.041	0.017	27.158	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.926	-0.973	27.737	-9.713	-9.713	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.085	-0.039	30.060	0.303	0.303	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.010	-0.012	27.904	0.198	0.198	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.071	0.053	27.679	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.084	-0.050	22.020	-0.325	-0.325	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.008	0.010	19.881	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	92	HIS	1	0.828	0.910	16.201	15.652	15.652	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.001	-0.005	14.842	-0.327	-0.327	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	0.009	9.934	-0.251	-0.251	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.002	-0.011	10.227	0.372	0.372	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.778	-0.897	5.312	-40.801	-40.801	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.079	-0.059	7.013	1.666	1.666	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.004	7.448	1.185	1.185	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.022	0.019	9.455	2.086	2.086	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.043	-0.008	12.341	2.021	2.021	0.000	0.000	0.000	0.000
101	A	101	LYS	1	1.012	1.014	12.926	17.733	17.733	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.094	0.040	14.345	1.613	1.613	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.018	-0.014	15.842	0.665	0.665	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.053	-0.028	18.112	0.968	0.968	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.021	0.033	14.675	0.727	0.727	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.048	0.025	17.985	0.358	0.358	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.945	0.981	21.096	13.441	13.441	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.037	0.009	18.056	0.482	0.482	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.036	0.017	17.277	0.335	0.335	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.015	-0.009	21.120	0.509	0.509	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.015	-0.016	24.064	0.055	0.055	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.024	-0.006	19.250	0.311	0.311	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.907	0.952	23.544	10.949	10.949	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.838	-0.915	25.590	-9.570	-9.570	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.891	0.950	25.476	11.622	11.622	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.024	-0.010	22.893	0.222	0.222	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.029	0.022	27.456	0.163	0.163	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.029	-0.026	30.861	0.488	0.488	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.830	0.926	26.963	11.017	11.017	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.053	-0.022	26.454	0.120	0.120	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.060	0.011	28.102	0.216	0.216	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.852	0.937	33.264	8.942	8.942	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.029	0.018	34.472	0.248	0.248	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.031	-0.005	35.840	0.090	0.090	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.865	-0.932	32.229	-9.743	-9.743	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.013	-0.013	29.791	0.196	0.196	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.021	0.006	32.851	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.025	-0.002	29.790	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.004	0.020	31.097	-0.210	-0.210	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.009	-0.026	26.708	-0.211	-0.211	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.029	0.013	26.039	-0.660	-0.660	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.038	0.026	21.051	-0.408	-0.408	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.010	0.000	21.843	0.259	0.259	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.020	-0.003	15.922	-0.485	-0.485	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.045	0.015	15.238	1.052	1.052	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.815	0.898	16.741	14.395	14.395	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.027	0.009	15.411	0.200	0.200	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.864	0.927	18.307	12.910	12.910	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.057	0.027	16.500	1.088	1.088	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.023	0.008	19.839	0.318	0.318	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.017	0.017	22.737	0.570	0.570	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.025	0.030	23.330	0.480	0.480	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.024	0.005	23.042	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.004	0.009	19.082	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.006	-0.019	15.803	0.842	0.842	0.000	0.000	0.000	0.000
146	A	146	LYS	0	0.008	-0.005	12.425	-0.187	-0.187	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.038	-0.007	7.895	-0.217	-0.217	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.011	8.552	0.645	0.645	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.019	-0.034	5.863	5.193	5.193	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.082	-0.070	8.567	2.919	2.919	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.029	0.015	7.869	2.208	2.208	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.018	0.003	9.315	2.168	2.168	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.000	-0.004	12.287	1.837	1.837	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.037	-0.021	14.219	0.986	0.986	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.033	0.000	13.122	0.899	0.899	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.025	0.008	12.405	0.993	0.993	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.023	-0.018	15.937	0.865	0.865	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.777	0.916	19.123	14.287	14.287	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.040	0.014	21.366	-0.135	-0.135	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.020	0.032	24.447	0.085	0.085	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.010	-0.005	27.364	0.128	0.128	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.819	-0.890	24.351	-12.508	-12.508	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.029	-0.024	20.588	-0.232	-0.232	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.046	-0.032	23.843	0.597	0.597	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.070	0.006	21.787	0.282	0.282	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.020	-0.005	17.136	-0.488	-0.488	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.022	0.011	17.267	0.428	0.428	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.004	-0.036	11.690	-1.254	-1.254	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.009	-0.009	10.816	0.392	0.392	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.053	-0.008	5.779	-0.215	-0.215	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.873	-0.952	8.399	-22.928	-22.928	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.026	0.009	4.953	4.201	4.201	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.063	-0.075	6.717	2.203	2.203	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.012	0.004	11.814	1.267	1.267	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.030	0.014	14.521	0.943	0.943	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.001	0.004	14.329	0.660	0.660	0.000	0.000	0.000	0.000
179	A	179	CYS	0	-0.077	-0.029	15.041	0.331	0.331	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.046	0.023	17.441	0.333	0.333	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.026	0.026	19.894	0.464	0.464	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.005	-0.014	19.943	-0.748	-0.748	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.064	-0.047	21.589	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.781	-0.857	15.579	-16.371	-16.371	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.772	0.881	16.742	14.414	14.414	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.932	0.972	17.183	11.212	11.212	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.776	0.854	13.798	16.580	16.580	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.018	0.006	11.670	-0.449	-0.449	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.004	0.002	13.523	-0.959	-0.959	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.003	0.003	15.494	-0.290	-0.290	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.013	0.015	12.570	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.006	-0.003	8.944	-2.289	-2.289	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.002	-0.006	12.172	-0.336	-0.336	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.019	-0.017	15.147	0.466	0.466	0.000	0.000	0.000	0.000
195	A	195	HIS	0	0.001	0.005	9.577	1.262	1.262	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.006	0.008	10.461	-0.186	-0.186	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.037	-0.012	12.902	0.309	0.309	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.060	0.018	16.505	0.783	0.783	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.032	-0.020	11.751	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.029	-0.010	14.895	0.777	0.777	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.911	-0.944	16.505	-12.693	-12.693	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.015	-0.009	18.023	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.054	-0.032	13.772	0.467	0.467	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.788	0.885	18.253	15.190	15.190	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.893	-0.931	21.695	-12.151	-12.151	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.067	-0.033	19.510	0.919	0.919	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.093	-0.049	19.603	-1.116	-1.116	0.000	0.000	0.000	0.000
208	A	208	ASN	-1	-0.957	-0.957	22.692	-11.290	-11.290	0.000	0.000	0.000	0.000

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