FMO DATABASE

FMODB ID: NL85Q

Calculation Name: 2MKK-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MKK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BZB8

Base Structure: SolutionNMR

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2402351.771967
FMO2-HF: Nuclear repulsion	2318661.106148
FMO2-HF: Total energy	-83690.665819
FMO2-MP2: Total energy	-83934.431112

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:218:MET)

Summations of interaction energy for fragment #1(A:218: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.
72.066	76.485	1.58	-1.847	-4.151	-0.011

Interaction energy analysis for fragmet #1(A:218:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.917

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	220	TRP	0	-0.017	0.000	3.823	2.268	3.872	-0.023	-0.613	-0.967	0.000
156	A	373	LEU	0	-0.034	-0.018	2.488	-3.267	-2.223	0.744	-0.308	-1.481	-0.001
157	A	374	PHE	0	-0.064	-0.045	2.711	-5.108	-3.824	0.860	-0.833	-1.311	-0.010
158	A	375	GLY	0	0.020	0.015	5.290	1.727	1.769	-0.001	-0.001	-0.039	0.000
193	A	410	ALA	0	-0.034	-0.013	4.157	-0.255	-0.151	0.000	-0.012	-0.092	0.000
194	A	411	ALA	0	0.004	0.022	4.553	-6.134	-6.074	-0.001	-0.008	-0.051	0.000
196	A	413	VAL	0	-0.010	-0.005	4.106	-0.798	-0.517	0.001	-0.072	-0.210	0.000
4	A	221	SER	0	-0.022	-0.015	6.974	1.938	1.938	0.000	0.000	0.000	0.000
5	A	222	GLY	0	0.031	0.011	10.774	0.244	0.244	0.000	0.000	0.000	0.000
6	A	223	GLN	0	-0.026	-0.007	8.385	0.324	0.324	0.000	0.000	0.000	0.000
7	A	224	LEU	0	-0.020	-0.003	12.479	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	225	PRO	0	0.010	0.000	14.537	0.466	0.466	0.000	0.000	0.000	0.000
9	A	226	PRO	0	0.034	0.019	17.474	0.254	0.254	0.000	0.000	0.000	0.000
10	A	227	ARG	1	0.899	0.970	20.493	12.118	12.118	0.000	0.000	0.000	0.000
11	A	228	ASN	0	0.026	0.003	22.255	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	229	TYR	0	-0.046	-0.036	24.396	0.724	0.724	0.000	0.000	0.000	0.000
13	A	230	LYS	1	0.934	0.942	28.559	10.222	10.222	0.000	0.000	0.000	0.000
14	A	231	ASN	0	0.026	0.032	31.524	0.267	0.267	0.000	0.000	0.000	0.000
15	A	232	PRO	0	-0.029	0.003	30.201	0.252	0.252	0.000	0.000	0.000	0.000
16	A	233	ILE	0	0.022	0.014	33.406	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	234	TYR	0	0.008	-0.014	30.056	-0.343	-0.343	0.000	0.000	0.000	0.000
18	A	235	SER	0	-0.014	-0.014	31.708	0.362	0.362	0.000	0.000	0.000	0.000
19	A	236	CYS	0	-0.023	-0.005	33.661	0.002	0.002	0.000	0.000	0.000	0.000
20	A	237	LYS	1	0.814	0.937	29.634	10.070	10.070	0.000	0.000	0.000	0.000
21	A	238	VAL	0	-0.007	-0.006	31.207	-0.236	-0.236	0.000	0.000	0.000	0.000
22	A	239	PHE	0	-0.025	-0.011	26.658	0.082	0.082	0.000	0.000	0.000	0.000
23	A	240	LEU	0	0.012	-0.004	30.515	0.109	0.109	0.000	0.000	0.000	0.000
24	A	241	GLY	0	0.058	0.036	28.976	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	242	GLY	0	-0.058	-0.050	29.711	0.254	0.254	0.000	0.000	0.000	0.000
26	A	243	VAL	0	0.028	0.002	31.170	0.001	0.001	0.000	0.000	0.000	0.000
27	A	244	PRO	0	-0.052	-0.017	32.324	0.024	0.024	0.000	0.000	0.000	0.000
28	A	245	TRP	0	-0.059	-0.058	34.281	0.033	0.033	0.000	0.000	0.000	0.000
29	A	246	ASP	-1	-0.867	-0.935	37.365	-7.978	-7.978	0.000	0.000	0.000	0.000
30	A	247	ILE	0	-0.035	0.007	38.018	0.181	0.181	0.000	0.000	0.000	0.000
31	A	248	THR	0	0.059	0.020	37.827	-0.206	-0.206	0.000	0.000	0.000	0.000
32	A	249	GLU	-1	-0.855	-0.946	37.667	-8.069	-8.069	0.000	0.000	0.000	0.000
33	A	250	ALA	0	0.026	0.010	39.010	0.102	0.102	0.000	0.000	0.000	0.000
34	A	251	GLY	0	0.012	0.013	40.830	0.161	0.161	0.000	0.000	0.000	0.000
35	A	252	LEU	0	-0.011	0.006	36.066	0.109	0.109	0.000	0.000	0.000	0.000
36	A	253	VAL	0	0.047	0.029	40.086	0.075	0.075	0.000	0.000	0.000	0.000
37	A	254	ASN	0	-0.068	-0.030	42.838	0.355	0.355	0.000	0.000	0.000	0.000
38	A	255	THR	0	-0.037	-0.031	40.153	0.072	0.072	0.000	0.000	0.000	0.000
39	A	256	PHE	0	0.010	-0.003	37.295	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	257	ARG	1	0.870	0.938	42.541	6.747	6.747	0.000	0.000	0.000	0.000
41	A	258	VAL	0	-0.020	-0.010	44.759	0.031	0.031	0.000	0.000	0.000	0.000
42	A	259	PHE	0	-0.001	-0.009	47.410	0.040	0.040	0.000	0.000	0.000	0.000
43	A	260	GLY	0	0.018	0.017	47.460	0.103	0.103	0.000	0.000	0.000	0.000
44	A	261	SER	0	0.002	0.006	43.675	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	262	LEU	0	0.010	-0.014	40.571	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	263	SER	0	-0.035	0.003	39.529	0.159	0.159	0.000	0.000	0.000	0.000
47	A	264	VAL	0	0.006	0.002	38.425	-0.183	-0.183	0.000	0.000	0.000	0.000
48	A	265	GLU	-1	-0.814	-0.917	32.056	-9.559	-9.559	0.000	0.000	0.000	0.000
49	A	266	TRP	0	0.074	0.023	33.292	-0.208	-0.208	0.000	0.000	0.000	0.000
50	A	267	PRO	0	-0.013	-0.015	29.375	0.165	0.165	0.000	0.000	0.000	0.000
51	A	268	GLY	0	0.034	0.022	31.761	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	269	LYS	1	0.787	0.896	31.006	9.954	9.954	0.000	0.000	0.000	0.000
53	A	270	ASP	-1	-0.882	-0.942	29.985	-9.891	-9.891	0.000	0.000	0.000	0.000
54	A	271	GLY	0	0.002	0.017	32.142	0.128	0.128	0.000	0.000	0.000	0.000
55	A	272	LYS	1	0.974	0.987	28.388	10.494	10.494	0.000	0.000	0.000	0.000
56	A	273	HIS	0	-0.010	-0.006	33.655	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	274	PRO	0	0.017	0.012	29.319	0.057	0.057	0.000	0.000	0.000	0.000
58	A	275	ARG	1	0.953	0.960	28.082	10.692	10.692	0.000	0.000	0.000	0.000
59	A	276	CYS	0	0.020	0.011	32.106	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	277	PRO	0	-0.017	-0.005	30.430	0.090	0.090	0.000	0.000	0.000	0.000
61	A	278	PRO	0	0.078	0.053	33.628	0.012	0.012	0.000	0.000	0.000	0.000
62	A	279	LYS	1	0.919	0.952	26.981	11.652	11.652	0.000	0.000	0.000	0.000
63	A	280	GLY	0	0.009	0.002	30.702	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	281	TYR	0	-0.049	-0.024	26.039	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	282	VAL	0	-0.012	0.005	30.540	0.117	0.117	0.000	0.000	0.000	0.000
66	A	283	TYR	0	0.034	0.014	26.654	-0.227	-0.227	0.000	0.000	0.000	0.000
67	A	284	LEU	0	-0.022	0.000	32.950	0.294	0.294	0.000	0.000	0.000	0.000
68	A	285	VAL	0	0.004	-0.002	34.660	-0.225	-0.225	0.000	0.000	0.000	0.000
69	A	286	PHE	0	-0.005	-0.022	36.574	0.277	0.277	0.000	0.000	0.000	0.000
70	A	287	GLU	-1	-0.874	-0.946	38.886	-7.139	-7.139	0.000	0.000	0.000	0.000
71	A	288	LEU	0	-0.045	-0.003	41.082	0.085	0.085	0.000	0.000	0.000	0.000
72	A	289	GLU	-1	-0.728	-0.839	37.509	-8.177	-8.177	0.000	0.000	0.000	0.000
73	A	290	LYS	1	0.975	0.967	39.654	6.648	6.648	0.000	0.000	0.000	0.000
74	A	291	SER	0	-0.007	-0.005	41.614	0.057	0.057	0.000	0.000	0.000	0.000
75	A	292	VAL	0	0.019	0.023	34.965	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	293	ARG	1	0.850	0.889	37.449	7.821	7.821	0.000	0.000	0.000	0.000
77	A	294	SER	0	-0.016	0.015	38.740	0.033	0.033	0.000	0.000	0.000	0.000
78	A	295	LEU	0	0.027	0.004	35.681	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	296	LEU	0	-0.030	-0.024	32.677	-0.130	-0.130	0.000	0.000	0.000	0.000
80	A	297	GLN	0	-0.071	-0.027	36.619	0.014	0.014	0.000	0.000	0.000	0.000
81	A	298	ALA	0	-0.034	-0.001	39.466	0.099	0.099	0.000	0.000	0.000	0.000
82	A	299	CYS	0	-0.089	-0.036	35.601	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	300	SER	0	-0.017	-0.013	35.095	0.021	0.021	0.000	0.000	0.000	0.000
84	A	301	HIS	0	-0.050	-0.042	26.929	0.014	0.014	0.000	0.000	0.000	0.000
85	A	302	ASP	-1	-0.770	-0.863	27.695	-11.872	-11.872	0.000	0.000	0.000	0.000
86	A	303	PRO	0	0.035	0.041	30.117	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	304	LEU	0	0.001	-0.006	26.161	0.115	0.115	0.000	0.000	0.000	0.000
88	A	305	SER	0	-0.037	-0.041	26.211	0.466	0.466	0.000	0.000	0.000	0.000
89	A	306	PRO	0	0.031	0.014	26.978	-0.348	-0.348	0.000	0.000	0.000	0.000
90	A	307	ASP	-1	-0.859	-0.916	22.222	-13.579	-13.579	0.000	0.000	0.000	0.000
91	A	308	GLY	0	0.022	0.010	22.278	-0.611	-0.611	0.000	0.000	0.000	0.000
92	A	309	LEU	0	-0.055	-0.024	22.044	-0.286	-0.286	0.000	0.000	0.000	0.000
93	A	310	SER	0	-0.099	-0.037	24.051	0.223	0.223	0.000	0.000	0.000	0.000
94	A	311	GLU	-1	-0.827	-0.924	25.691	-13.114	-13.114	0.000	0.000	0.000	0.000
95	A	312	TYR	0	-0.012	-0.010	28.472	0.417	0.417	0.000	0.000	0.000	0.000
96	A	313	TYR	0	-0.007	0.000	26.759	-0.156	-0.156	0.000	0.000	0.000	0.000
97	A	314	PHE	0	0.111	0.058	33.353	0.313	0.313	0.000	0.000	0.000	0.000
98	A	315	LYS	1	0.962	0.984	36.043	7.570	7.570	0.000	0.000	0.000	0.000
99	A	316	MET	0	0.023	0.015	37.698	0.163	0.163	0.000	0.000	0.000	0.000
100	A	317	SER	0	0.001	-0.016	40.569	0.287	0.287	0.000	0.000	0.000	0.000
101	A	318	SER	0	0.038	0.008	41.820	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	319	ARG	1	0.932	0.966	44.208	6.672	6.672	0.000	0.000	0.000	0.000
103	A	320	ARG	1	0.986	0.998	42.934	7.412	7.412	0.000	0.000	0.000	0.000
104	A	321	MET	0	0.051	0.034	36.286	0.001	0.001	0.000	0.000	0.000	0.000
105	A	322	ARG	1	0.922	0.967	37.783	7.141	7.141	0.000	0.000	0.000	0.000
106	A	323	CYS	0	-0.015	0.003	36.074	0.118	0.118	0.000	0.000	0.000	0.000
107	A	324	LYS	1	0.907	0.942	30.662	10.040	10.040	0.000	0.000	0.000	0.000
108	A	325	GLU	-1	-0.893	-0.931	33.025	-9.080	-9.080	0.000	0.000	0.000	0.000
109	A	326	VAL	0	-0.095	-0.051	32.494	-0.336	-0.336	0.000	0.000	0.000	0.000
110	A	327	GLN	0	-0.020	-0.012	24.886	0.053	0.053	0.000	0.000	0.000	0.000
111	A	328	VAL	0	-0.021	-0.019	30.566	0.099	0.099	0.000	0.000	0.000	0.000
112	A	329	ILE	0	0.014	0.002	25.147	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	330	PRO	0	0.010	0.018	28.886	0.181	0.181	0.000	0.000	0.000	0.000
114	A	331	TRP	0	0.071	0.026	22.962	-0.633	-0.633	0.000	0.000	0.000	0.000
115	A	332	VAL	0	0.028	0.010	27.598	0.457	0.457	0.000	0.000	0.000	0.000
116	A	333	LEU	0	-0.065	-0.025	29.648	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	334	ALA	0	-0.007	-0.001	27.064	0.169	0.169	0.000	0.000	0.000	0.000
118	A	335	ASP	-1	-0.799	-0.902	26.247	-10.965	-10.965	0.000	0.000	0.000	0.000
119	A	336	SER	0	-0.046	-0.029	23.456	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	337	ASN	0	-0.068	-0.019	20.742	-0.793	-0.793	0.000	0.000	0.000	0.000
121	A	338	PHE	0	0.040	0.001	18.943	0.333	0.333	0.000	0.000	0.000	0.000
122	A	339	VAL	0	-0.013	-0.010	15.813	-0.832	-0.832	0.000	0.000	0.000	0.000
123	A	340	ARG	1	0.946	0.980	16.715	15.041	15.041	0.000	0.000	0.000	0.000
124	A	341	SER	0	-0.012	-0.008	15.952	0.155	0.155	0.000	0.000	0.000	0.000
125	A	342	PRO	0	0.008	0.012	18.576	0.388	0.388	0.000	0.000	0.000	0.000
126	A	343	SER	0	0.023	0.011	20.756	-0.381	-0.381	0.000	0.000	0.000	0.000
127	A	344	GLN	0	0.057	0.018	20.744	-0.213	-0.213	0.000	0.000	0.000	0.000
128	A	345	ARG	1	0.861	0.913	23.382	9.920	9.920	0.000	0.000	0.000	0.000
129	A	346	LEU	0	0.030	0.013	20.969	-0.351	-0.351	0.000	0.000	0.000	0.000
130	A	347	ASP	-1	-0.768	-0.856	22.599	-10.023	-10.023	0.000	0.000	0.000	0.000
131	A	348	PRO	0	0.039	0.013	22.342	-0.518	-0.518	0.000	0.000	0.000	0.000
132	A	349	SER	0	0.010	0.006	22.343	-0.346	-0.346	0.000	0.000	0.000	0.000
133	A	350	ARG	1	0.780	0.886	18.178	11.711	11.711	0.000	0.000	0.000	0.000
134	A	351	THR	0	0.006	0.009	17.641	-0.535	-0.535	0.000	0.000	0.000	0.000
135	A	352	VAL	0	0.006	0.015	14.536	0.011	0.011	0.000	0.000	0.000	0.000
136	A	353	PHE	0	0.059	0.033	17.948	0.008	0.008	0.000	0.000	0.000	0.000
137	A	354	VAL	0	-0.035	-0.020	13.695	-0.722	-0.722	0.000	0.000	0.000	0.000
138	A	355	GLY	0	0.065	0.037	16.313	0.744	0.744	0.000	0.000	0.000	0.000
139	A	356	ALA	0	-0.043	-0.039	14.581	-1.136	-1.136	0.000	0.000	0.000	0.000
140	A	357	LEU	0	0.039	0.027	14.879	-0.426	-0.426	0.000	0.000	0.000	0.000
141	A	358	HIS	0	-0.008	-0.009	16.554	0.064	0.064	0.000	0.000	0.000	0.000
142	A	359	GLY	0	0.009	0.017	19.737	0.626	0.626	0.000	0.000	0.000	0.000
143	A	360	MET	0	0.002	0.006	21.021	0.488	0.488	0.000	0.000	0.000	0.000
144	A	361	LEU	0	-0.004	-0.025	14.295	-0.833	-0.833	0.000	0.000	0.000	0.000
145	A	362	ASN	0	-0.002	0.007	18.333	0.483	0.483	0.000	0.000	0.000	0.000
146	A	363	ALA	0	0.035	0.019	16.998	-0.938	-0.938	0.000	0.000	0.000	0.000
147	A	364	GLU	-1	-0.887	-0.949	16.645	-14.802	-14.802	0.000	0.000	0.000	0.000
148	A	365	ALA	0	-0.001	0.002	14.429	-0.811	-0.811	0.000	0.000	0.000	0.000
149	A	366	LEU	0	-0.014	-0.010	12.495	-1.577	-1.577	0.000	0.000	0.000	0.000
150	A	367	ALA	0	0.008	0.004	11.897	-1.056	-1.056	0.000	0.000	0.000	0.000
151	A	368	ALA	0	-0.012	-0.002	11.826	-0.492	-0.492	0.000	0.000	0.000	0.000
152	A	369	ILE	0	-0.012	-0.016	7.420	-1.564	-1.564	0.000	0.000	0.000	0.000
153	A	370	LEU	0	-0.050	-0.037	7.057	-2.476	-2.476	0.000	0.000	0.000	0.000
154	A	371	ASN	0	-0.012	0.004	9.212	1.816	1.816	0.000	0.000	0.000	0.000
155	A	372	ASP	-1	-0.886	-0.924	5.707	-35.397	-35.397	0.000	0.000	0.000	0.000
159	A	376	GLY	0	0.021	0.026	9.076	-0.347	-0.347	0.000	0.000	0.000	0.000
160	A	377	VAL	0	-0.033	-0.007	12.086	0.340	0.340	0.000	0.000	0.000	0.000
161	A	378	VAL	0	0.004	-0.002	13.894	0.425	0.425	0.000	0.000	0.000	0.000
162	A	379	TYR	0	0.013	-0.001	16.844	0.471	0.471	0.000	0.000	0.000	0.000
163	A	380	ALA	0	0.012	0.011	14.733	-0.745	-0.745	0.000	0.000	0.000	0.000
164	A	381	GLY	0	0.034	0.022	16.416	0.676	0.676	0.000	0.000	0.000	0.000
165	A	382	ILE	0	-0.065	-0.035	17.973	-0.474	-0.474	0.000	0.000	0.000	0.000
166	A	383	ASP	-1	-0.777	-0.881	20.655	-11.145	-11.145	0.000	0.000	0.000	0.000
167	A	384	THR	0	-0.085	-0.052	23.609	0.029	0.029	0.000	0.000	0.000	0.000
168	A	385	ASP	-1	-0.810	-0.891	27.094	-10.053	-10.053	0.000	0.000	0.000	0.000
169	A	386	LYS	1	0.872	0.926	29.027	9.811	9.811	0.000	0.000	0.000	0.000
170	A	387	HIS	0	-0.001	0.005	31.873	0.222	0.222	0.000	0.000	0.000	0.000
171	A	388	LYS	1	0.962	0.972	32.985	7.438	7.438	0.000	0.000	0.000	0.000
172	A	389	TYR	0	0.000	0.006	33.098	0.074	0.074	0.000	0.000	0.000	0.000
173	A	390	PRO	0	0.016	-0.014	28.137	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	391	ILE	0	0.032	0.022	23.098	0.022	0.022	0.000	0.000	0.000	0.000
175	A	392	GLY	0	0.061	0.035	24.717	0.459	0.459	0.000	0.000	0.000	0.000
176	A	393	SER	0	-0.036	-0.017	22.069	-0.162	-0.162	0.000	0.000	0.000	0.000
177	A	394	GLY	0	0.015	0.022	17.992	0.132	0.132	0.000	0.000	0.000	0.000
178	A	395	ARG	1	0.855	0.907	17.843	12.537	12.537	0.000	0.000	0.000	0.000
179	A	396	VAL	0	-0.031	-0.010	12.700	-0.589	-0.589	0.000	0.000	0.000	0.000
180	A	397	THR	0	-0.012	0.006	15.923	0.497	0.497	0.000	0.000	0.000	0.000
181	A	398	PHE	0	0.011	0.013	10.401	0.031	0.031	0.000	0.000	0.000	0.000
182	A	399	ASN	0	0.006	-0.017	16.134	0.230	0.230	0.000	0.000	0.000	0.000
183	A	400	ASN	0	0.067	0.042	14.254	0.805	0.805	0.000	0.000	0.000	0.000
184	A	401	GLN	0	0.068	0.017	14.524	-0.694	-0.694	0.000	0.000	0.000	0.000
185	A	402	ARG	1	0.952	0.978	10.639	18.791	18.791	0.000	0.000	0.000	0.000
186	A	403	SER	0	0.021	-0.016	9.918	-0.839	-0.839	0.000	0.000	0.000	0.000
187	A	404	TYR	0	-0.038	-0.029	9.881	-1.534	-1.534	0.000	0.000	0.000	0.000
188	A	405	LEU	0	0.042	0.032	11.383	-0.862	-0.862	0.000	0.000	0.000	0.000
189	A	406	LYS	1	0.897	0.964	5.007	28.837	28.837	0.000	0.000	0.000	0.000
190	A	407	ALA	0	0.031	0.010	5.762	-2.775	-2.775	0.000	0.000	0.000	0.000
191	A	408	VAL	0	0.016	-0.002	6.614	-2.382	-2.382	0.000	0.000	0.000	0.000
192	A	409	SER	0	-0.025	-0.004	9.073	0.509	0.509	0.000	0.000	0.000	0.000
195	A	412	PHE	0	-0.029	-0.025	6.043	2.056	2.056	0.000	0.000	0.000	0.000
197	A	414	GLU	-1	-0.903	-0.944	6.981	-24.485	-24.485	0.000	0.000	0.000	0.000
198	A	415	ILE	0	0.011	0.021	9.411	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	416	LYS	1	0.962	0.974	10.969	26.704	26.704	0.000	0.000	0.000	0.000
200	A	417	THR	0	0.040	0.008	13.084	-0.923	-0.923	0.000	0.000	0.000	0.000
201	A	418	THR	0	-0.014	-0.004	15.864	0.775	0.775	0.000	0.000	0.000	0.000
202	A	419	LYS	1	0.875	0.955	17.697	13.586	13.586	0.000	0.000	0.000	0.000
203	A	420	PHE	0	0.035	0.019	15.401	0.441	0.441	0.000	0.000	0.000	0.000
204	A	421	THR	0	-0.001	-0.020	13.579	-1.589	-1.589	0.000	0.000	0.000	0.000
205	A	422	LYS	1	0.805	0.911	14.152	18.077	18.077	0.000	0.000	0.000	0.000
206	A	423	LYS	1	0.868	0.928	9.879	25.649	25.649	0.000	0.000	0.000	0.000
207	A	424	VAL	0	0.032	0.018	9.533	1.945	1.945	0.000	0.000	0.000	0.000
208	A	425	GLN	0	-0.035	-0.026	10.221	-0.834	-0.834	0.000	0.000	0.000	0.000
209	A	426	ILE	0	0.002	-0.003	12.431	0.876	0.876	0.000	0.000	0.000	0.000
210	A	427	ASP	-1	-0.892	-0.941	14.144	-13.926	-13.926	0.000	0.000	0.000	0.000
211	A	428	PRO	0	-0.027	-0.009	17.909	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	429	TYR	0	-0.036	-0.037	20.025	0.287	0.287	0.000	0.000	0.000	0.000
213	A	430	LEU	-1	-0.929	-0.943	23.316	-11.072	-11.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:218:MET)