FMO DATABASE

FMODB ID: 7KLZK

Calculation Name: 5MQF-C-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5MQF

Chain ID: C

ChEMBL ID:

UniProt ID: O60306

Base Structure: ElectronMicroscopy

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1695051.769012
FMO2-HF: Nuclear repulsion	1598103.056879
FMO2-HF: Total energy	-96948.712134
FMO2-MP2: Total energy	-97227.123858

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:95:LYS)

Summations of interaction energy for fragment #1(A:95:LYS)

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.
0.29499999999986	12.038	21.371	-17.862	-15.253	-0.204

Interaction energy analysis for fragmet #1(A:95:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.691 / q_NPA : 1.823

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	97	LYS	1	1.025	1.030	3.882	57.278	60.316	-0.019	-1.447	-1.572	-0.006
4	A	98	TYR	0	0.016	0.006	4.532	1.168	1.420	-0.001	-0.019	-0.232	0.000
5	A	99	ASP	0	-0.062	-0.092	2.405	6.663	8.366	6.319	-3.332	-4.691	-0.035
6	A	100	ALA	0	0.045	0.022	4.633	5.096	5.224	-0.001	-0.021	-0.106	0.000
20	A	114	SER	-1	-0.672	-0.785	1.715	-202.072	-197.598	14.338	-12.014	-6.798	-0.153
21	A	115	LYS	0	-0.053	-0.029	2.510	6.482	8.501	0.734	-0.983	-1.770	-0.010
22	A	116	TYR	0	-0.005	-0.008	4.186	6.402	6.531	0.001	-0.046	-0.084	0.000
7	A	101	ILE	0	-0.015	0.001	6.262	7.289	7.289	0.000	0.000	0.000	0.000
8	A	102	ALA	0	0.018	0.007	7.298	5.368	5.368	0.000	0.000	0.000	0.000
9	A	103	ARG	1	0.867	0.921	8.059	52.329	52.329	0.000	0.000	0.000	0.000
10	A	104	GLN	0	-0.021	-0.006	9.943	5.014	5.014	0.000	0.000	0.000	0.000
11	A	105	GLY	0	0.022	0.019	13.228	1.245	1.245	0.000	0.000	0.000	0.000
12	A	106	GLN	0	-0.024	-0.017	16.048	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	107	SER	0	0.015	0.017	11.736	-1.542	-1.542	0.000	0.000	0.000	0.000
14	A	108	LYS	1	0.946	0.976	14.335	28.697	28.697	0.000	0.000	0.000	0.000
15	A	109	ASP	-1	-0.832	-0.920	13.481	-36.430	-36.430	0.000	0.000	0.000	0.000
16	A	110	LYS	1	0.946	0.970	11.739	30.072	30.072	0.000	0.000	0.000	0.000
17	A	111	VAL	0	-0.017	-0.002	7.796	2.191	2.191	0.000	0.000	0.000	0.000
18	A	112	ILE	0	-0.009	-0.004	8.231	1.720	1.720	0.000	0.000	0.000	0.000
19	A	113	TYR	0	0.038	0.017	7.158	-2.327	-2.327	0.000	0.000	0.000	0.000
23	A	117	THR	0	0.016	-0.009	5.428	0.564	0.564	0.000	0.000	0.000	0.000
24	A	118	ASP	-1	-0.910	-0.953	7.634	-44.800	-44.800	0.000	0.000	0.000	0.000
25	A	119	LEU	0	-0.070	-0.011	9.583	3.601	3.601	0.000	0.000	0.000	0.000
26	A	120	VAL	0	-0.026	-0.015	12.001	3.261	3.261	0.000	0.000	0.000	0.000
27	A	121	PRO	0	0.023	0.010	12.703	-2.078	-2.078	0.000	0.000	0.000	0.000
28	A	122	LYS	1	0.889	0.934	12.530	33.461	33.461	0.000	0.000	0.000	0.000
29	A	123	GLU	-1	-0.887	-0.929	14.396	-27.822	-27.822	0.000	0.000	0.000	0.000
30	A	124	VAL	0	0.000	-0.002	17.944	0.328	0.328	0.000	0.000	0.000	0.000
31	A	125	MET	0	-0.006	0.000	20.810	-0.308	-0.308	0.000	0.000	0.000	0.000
32	A	126	ASN	0	-0.017	-0.012	22.236	1.792	1.792	0.000	0.000	0.000	0.000
33	A	127	ALA	0	-0.006	-0.008	24.004	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	128	ASP	-1	-0.824	-0.926	23.350	-24.016	-24.016	0.000	0.000	0.000	0.000
35	A	129	ASP	-1	-0.899	-0.936	25.564	-20.100	-20.100	0.000	0.000	0.000	0.000
36	A	130	PRO	0	-0.049	-0.032	22.933	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	131	ASP	-1	-1.013	-0.993	18.804	-29.876	-29.876	0.000	0.000	0.000	0.000
38	A	132	LEU	0	-0.037	-0.015	21.863	0.004	0.004	0.000	0.000	0.000	0.000
39	A	133	GLN	0	-0.084	-0.037	24.250	1.082	1.082	0.000	0.000	0.000	0.000
40	A	134	ARG	1	0.842	0.884	25.359	20.346	20.346	0.000	0.000	0.000	0.000
41	A	135	PRO	0	-0.008	0.004	23.414	0.243	0.243	0.000	0.000	0.000	0.000
42	A	136	ASP	-1	-0.768	-0.877	26.166	-18.031	-18.031	0.000	0.000	0.000	0.000
43	A	137	GLU	-1	-0.922	-0.950	29.781	-16.675	-16.675	0.000	0.000	0.000	0.000
44	A	138	GLU	-1	-0.923	-0.965	31.478	-18.197	-18.197	0.000	0.000	0.000	0.000
45	A	139	ALA	0	-0.003	-0.003	26.916	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	140	ILE	0	-0.051	-0.030	29.003	-0.410	-0.410	0.000	0.000	0.000	0.000
47	A	141	LYS	1	0.890	0.955	31.145	16.597	16.597	0.000	0.000	0.000	0.000
48	A	142	GLU	-1	-0.774	-0.867	28.615	-20.574	-20.574	0.000	0.000	0.000	0.000
49	A	143	ILE	0	0.016	0.014	26.074	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	144	THR	0	-0.035	-0.029	29.741	0.261	0.261	0.000	0.000	0.000	0.000
51	A	145	GLU	-1	-0.841	-0.892	33.262	-16.156	-16.156	0.000	0.000	0.000	0.000
52	A	146	LYS	1	0.792	0.874	26.605	21.450	21.450	0.000	0.000	0.000	0.000
53	A	147	THR	0	-0.059	-0.062	29.675	0.206	0.206	0.000	0.000	0.000	0.000
54	A	148	ARG	1	0.892	0.946	32.023	15.112	15.112	0.000	0.000	0.000	0.000
55	A	149	VAL	0	0.037	0.015	33.554	0.248	0.248	0.000	0.000	0.000	0.000
56	A	150	ALA	0	-0.037	-0.017	31.422	0.160	0.160	0.000	0.000	0.000	0.000
57	A	151	LEU	0	-0.022	-0.015	33.423	0.163	0.163	0.000	0.000	0.000	0.000
58	A	152	GLU	-1	-0.834	-0.900	35.550	-14.611	-14.611	0.000	0.000	0.000	0.000
59	A	153	LYS	1	0.993	0.988	34.829	17.459	17.459	0.000	0.000	0.000	0.000
60	A	154	SER	0	-0.055	-0.023	34.396	0.398	0.398	0.000	0.000	0.000	0.000
61	A	155	VAL	0	-0.012	-0.010	36.820	0.250	0.250	0.000	0.000	0.000	0.000
62	A	156	SER	0	0.021	0.025	39.748	0.433	0.433	0.000	0.000	0.000	0.000
63	A	157	GLN	0	0.008	-0.005	38.236	0.053	0.053	0.000	0.000	0.000	0.000
64	A	158	LYS	1	0.926	0.957	37.511	15.981	15.981	0.000	0.000	0.000	0.000
65	A	159	VAL	0	-0.014	-0.012	41.267	0.228	0.228	0.000	0.000	0.000	0.000
66	A	160	ALA	0	0.018	0.009	44.376	0.315	0.315	0.000	0.000	0.000	0.000
67	A	161	ALA	0	-0.043	-0.011	43.795	0.232	0.232	0.000	0.000	0.000	0.000
68	A	162	ALA	0	-0.054	-0.035	44.525	0.195	0.195	0.000	0.000	0.000	0.000
69	A	163	MET	0	-0.013	0.004	46.503	0.265	0.265	0.000	0.000	0.000	0.000
70	A	164	PRO	0	0.009	0.012	49.625	0.018	0.018	0.000	0.000	0.000	0.000
71	A	165	VAL	0	-0.015	-0.014	50.922	0.255	0.255	0.000	0.000	0.000	0.000
72	A	166	ARG	0	-0.009	-0.017	53.475	0.098	0.098	0.000	0.000	0.000	0.000
73	A	167	ALA	0	-0.023	-0.005	49.180	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	168	ALA	0	-0.021	-0.016	51.012	0.071	0.071	0.000	0.000	0.000	0.000
75	A	169	ASP	-1	-0.923	-0.950	52.807	-11.120	-11.120	0.000	0.000	0.000	0.000
76	A	170	LYS	0	0.021	-0.005	52.002	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	171	LEU	0	-0.058	-0.023	45.816	-0.206	-0.206	0.000	0.000	0.000	0.000
78	A	172	ALA	0	0.030	0.019	50.074	0.153	0.153	0.000	0.000	0.000	0.000
79	A	173	PRO	0	-0.025	-0.004	46.244	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	174	ALA	0	0.013	-0.020	48.030	0.051	0.051	0.000	0.000	0.000	0.000
81	A	175	GLN	0	-0.015	-0.011	42.633	0.218	0.218	0.000	0.000	0.000	0.000
82	A	176	TYR	0	0.041	0.020	46.834	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	177	ILE	0	0.005	0.008	41.109	-0.267	-0.267	0.000	0.000	0.000	0.000
84	A	178	ARG	0	0.009	-0.020	43.760	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	179	TYR	0	0.025	0.003	35.246	-0.321	-0.321	0.000	0.000	0.000	0.000
86	A	180	THR	0	0.019	0.016	38.589	0.179	0.179	0.000	0.000	0.000	0.000
87	A	181	PRO	0	-0.001	-0.009	39.871	-0.342	-0.342	0.000	0.000	0.000	0.000
88	A	182	SER	0	-0.023	-0.016	36.829	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	183	GLN	0	-0.034	-0.016	33.770	-0.245	-0.245	0.000	0.000	0.000	0.000
90	A	184	GLN	0	-0.010	-0.005	38.249	0.154	0.154	0.000	0.000	0.000	0.000
91	A	185	GLY	0	0.028	0.022	40.330	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	186	VAL	0	-0.053	-0.016	41.661	0.087	0.087	0.000	0.000	0.000	0.000
93	A	187	ALA	0	0.045	0.024	44.872	0.081	0.081	0.000	0.000	0.000	0.000
94	A	188	PHE	0	-0.014	-0.015	47.650	0.188	0.188	0.000	0.000	0.000	0.000
95	A	189	ASN	0	0.054	0.016	48.462	-0.423	-0.423	0.000	0.000	0.000	0.000
96	A	190	SER	0	0.010	0.012	47.632	0.156	0.156	0.000	0.000	0.000	0.000
97	A	191	GLY	0	-0.016	-0.013	49.629	0.134	0.134	0.000	0.000	0.000	0.000
98	A	192	ALA	0	0.032	0.023	50.424	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	193	LYS	0	0.008	0.010	44.732	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	194	GLN	0	0.028	0.022	41.236	-0.575	-0.575	0.000	0.000	0.000	0.000
101	A	195	ARG	1	0.860	0.931	45.256	12.799	12.799	0.000	0.000	0.000	0.000
102	A	196	VAL	0	0.007	0.015	46.603	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	197	ILE	0	0.012	0.011	46.467	0.325	0.325	0.000	0.000	0.000	0.000
104	A	198	ARG	1	0.951	0.976	48.093	11.551	11.551	0.000	0.000	0.000	0.000
105	A	199	MET	0	-0.037	-0.005	43.535	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	200	VAL	0	-0.007	-0.008	48.537	0.131	0.131	0.000	0.000	0.000	0.000
107	A	201	GLU	0	0.017	0.007	47.716	-0.156	-0.156	0.000	0.000	0.000	0.000
108	A	202	MET	0	-0.007	0.002	49.183	0.073	0.073	0.000	0.000	0.000	0.000
109	A	203	GLN	0	-0.023	-0.017	51.056	0.093	0.093	0.000	0.000	0.000	0.000
110	A	204	LYS	0	0.031	0.024	53.177	-0.211	-0.211	0.000	0.000	0.000	0.000
111	A	205	ASP	-1	-0.933	-0.962	52.522	-11.869	-11.869	0.000	0.000	0.000	0.000
112	A	206	PRO	0	0.012	0.014	54.505	0.188	0.188	0.000	0.000	0.000	0.000
113	A	207	MET	0	-0.021	-0.018	57.068	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	208	GLU	-1	-0.955	-0.976	56.957	-10.697	-10.697	0.000	0.000	0.000	0.000
115	A	209	PRO	0	0.043	0.023	53.615	-0.174	-0.174	0.000	0.000	0.000	0.000
116	A	210	PRO	0	-0.091	-0.051	52.446	-0.309	-0.309	0.000	0.000	0.000	0.000
117	A	211	ARG	1	1.031	1.032	48.682	12.882	12.882	0.000	0.000	0.000	0.000
118	A	212	PHE	0	-0.008	-0.027	44.540	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	213	LYS	1	0.948	0.990	48.226	12.086	12.086	0.000	0.000	0.000	0.000
120	A	214	ILE	0	0.039	0.028	41.410	0.031	0.031	0.000	0.000	0.000	0.000
121	A	215	ASN	0	-0.031	-0.044	45.424	0.296	0.296	0.000	0.000	0.000	0.000
122	A	216	LYS	1	0.996	1.010	40.470	15.332	15.332	0.000	0.000	0.000	0.000
123	A	217	LYS	1	0.984	0.996	40.629	14.545	14.545	0.000	0.000	0.000	0.000
124	A	218	ILE	0	-0.003	-0.013	35.510	0.072	0.072	0.000	0.000	0.000	0.000
125	A	219	PRO	0	0.001	0.009	35.797	-0.262	-0.262	0.000	0.000	0.000	0.000
126	A	220	ARG	1	0.874	0.913	25.170	21.990	21.990	0.000	0.000	0.000	0.000
127	A	221	GLY	0	0.054	0.041	31.338	0.214	0.214	0.000	0.000	0.000	0.000
128	A	222	PRO	0	-0.006	0.012	26.074	-0.332	-0.332	0.000	0.000	0.000	0.000
129	A	223	PRO	0	0.064	0.038	23.368	0.255	0.255	0.000	0.000	0.000	0.000
130	A	224	SER	0	-0.031	-0.041	21.250	0.631	0.631	0.000	0.000	0.000	0.000
131	A	225	PRO	0	0.030	0.027	15.865	0.396	0.396	0.000	0.000	0.000	0.000
132	A	226	PRO	0	0.001	0.008	16.485	0.370	0.370	0.000	0.000	0.000	0.000
133	A	227	ALA	0	0.030	0.014	13.537	-2.048	-2.048	0.000	0.000	0.000	0.000
134	A	228	PRO	0	-0.027	-0.022	9.685	1.722	1.722	0.000	0.000	0.000	0.000
135	A	229	VAL	0	-0.015	-0.011	12.902	0.718	0.718	0.000	0.000	0.000	0.000
136	A	230	MET	0	-0.040	-0.005	11.624	1.387	1.387	0.000	0.000	0.000	0.000
137	A	231	HIS	0	0.075	0.050	13.836	0.737	0.737	0.000	0.000	0.000	0.000
138	A	232	SER	0	0.004	0.000	16.397	-1.810	-1.810	0.000	0.000	0.000	0.000
139	A	233	PRO	0	-0.041	-0.019	17.326	1.497	1.497	0.000	0.000	0.000	0.000
140	A	234	SER	0	0.040	0.020	20.550	0.345	0.345	0.000	0.000	0.000	0.000
141	A	235	ARG	1	0.942	0.974	24.204	19.425	19.425	0.000	0.000	0.000	0.000
142	A	236	LYS	1	0.851	0.930	27.439	18.969	18.969	0.000	0.000	0.000	0.000
143	A	237	MET	0	0.026	0.010	29.276	0.297	0.297	0.000	0.000	0.000	0.000
144	A	238	THR	0	-0.047	-0.033	32.955	0.306	0.306	0.000	0.000	0.000	0.000
145	A	239	VAL	0	0.016	0.000	34.539	-0.081	-0.081	0.000	0.000	0.000	0.000
146	A	240	LYS	1	0.846	0.907	38.040	15.355	15.355	0.000	0.000	0.000	0.000
147	A	241	GLU	-1	-0.774	-0.891	34.148	-17.929	-17.929	0.000	0.000	0.000	0.000
148	A	242	GLN	0	0.037	0.011	34.890	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	243	GLN	0	-0.060	-0.024	37.312	0.319	0.319	0.000	0.000	0.000	0.000
150	A	244	GLU	-1	-0.827	-0.881	40.344	-14.883	-14.883	0.000	0.000	0.000	0.000
151	A	245	TRP	0	-0.037	-0.019	35.991	0.366	0.366	0.000	0.000	0.000	0.000
152	A	246	LYS	1	0.963	0.982	39.040	13.771	13.771	0.000	0.000	0.000	0.000
153	A	247	ILE	0	0.005	0.004	41.370	0.180	0.180	0.000	0.000	0.000	0.000
154	A	248	PRO	0	-0.012	-0.011	43.000	0.070	0.070	0.000	0.000	0.000	0.000
155	A	249	PRO	0	-0.025	-0.012	46.686	-0.182	-0.182	0.000	0.000	0.000	0.000
156	A	250	CYS	-1	-0.914	-0.939	49.196	-12.145	-12.145	0.000	0.000	0.000	0.000
157	A	251	ILE	0	-0.046	-0.037	51.039	0.120	0.120	0.000	0.000	0.000	0.000
158	A	252	SER	-1	-0.863	-0.947	54.872	-10.667	-10.667	0.000	0.000	0.000	0.000
159	A	253	ASN	0	-0.047	-0.026	52.847	0.087	0.087	0.000	0.000	0.000	0.000
160	A	254	TRP	0	0.044	0.011	56.288	0.221	0.221	0.000	0.000	0.000	0.000
161	A	255	LYS	1	0.921	0.955	51.331	11.825	11.825	0.000	0.000	0.000	0.000
162	A	256	ASN	0	0.014	-0.006	55.966	0.045	0.045	0.000	0.000	0.000	0.000
163	A	257	ALA	0	0.023	0.022	56.862	0.091	0.091	0.000	0.000	0.000	0.000
164	A	258	LYS	1	0.832	0.890	53.905	11.152	11.152	0.000	0.000	0.000	0.000
165	A	259	GLY	0	0.075	0.044	54.890	-0.125	-0.125	0.000	0.000	0.000	0.000
166	A	260	TYR	0	-0.006	0.007	55.709	0.032	0.032	0.000	0.000	0.000	0.000
167	A	261	THR	0	-0.025	-0.009	57.358	0.147	0.147	0.000	0.000	0.000	0.000
168	A	262	ILE	0	0.054	0.031	58.332	-0.189	-0.189	0.000	0.000	0.000	0.000
169	A	263	PRO	0	-0.007	0.004	57.754	0.215	0.215	0.000	0.000	0.000	0.000
170	A	264	LEU	0	-0.032	-0.031	60.835	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	265	ASP	-1	-0.880	-0.932	56.218	-11.359	-11.359	0.000	0.000	0.000	0.000
172	A	266	LYS	0	0.060	0.059	58.567	0.072	0.072	0.000	0.000	0.000	0.000
173	A	267	ARG	1	0.932	0.960	59.643	9.340	9.340	0.000	0.000	0.000	0.000
174	A	268	LEU	0	0.001	0.009	58.906	0.181	0.181	0.000	0.000	0.000	0.000
175	A	269	ALA	0	-0.014	-0.012	58.758	0.083	0.083	0.000	0.000	0.000	0.000
176	A	270	ALA	0	0.020	0.010	57.058	-0.222	-0.222	0.000	0.000	0.000	0.000
177	A	271	ASP	-1	-0.882	-0.939	58.325	-10.635	-10.635	0.000	0.000	0.000	0.000
178	A	272	GLY	0	-0.033	-0.010	60.764	0.095	0.095	0.000	0.000	0.000	0.000
179	A	273	ARG	1	0.846	0.918	62.788	10.080	10.080	0.000	0.000	0.000	0.000
180	A	274	GLY	0	0.029	0.021	63.476	0.076	0.076	0.000	0.000	0.000	0.000
181	A	275	LEU	0	0.004	-0.004	63.576	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	276	GLN	0	0.019	0.002	66.183	0.176	0.176	0.000	0.000	0.000	0.000
183	A	277	THR	0	-0.007	0.001	66.159	0.151	0.151	0.000	0.000	0.000	0.000
184	A	278	VAL	0	0.036	0.021	67.864	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	279	HIS	1	0.870	0.938	70.400	8.710	8.710	0.000	0.000	0.000	0.000
186	A	280	ILE	0	0.035	0.017	72.854	0.052	0.052	0.000	0.000	0.000	0.000
187	A	281	ASN	0	0.009	0.006	76.208	0.046	0.046	0.000	0.000	0.000	0.000
188	A	282	GLU	-1	-0.774	-0.877	78.230	-7.495	-7.495	0.000	0.000	0.000	0.000
189	A	283	ASN	0	0.024	0.005	80.631	0.178	0.178	0.000	0.000	0.000	0.000
190	A	284	PHE	0	0.001	0.007	81.400	0.075	0.075	0.000	0.000	0.000	0.000
191	A	285	ALA	0	0.028	0.014	83.455	0.082	0.082	0.000	0.000	0.000	0.000
192	A	286	LYS	1	0.870	0.922	85.138	7.541	7.541	0.000	0.000	0.000	0.000
193	A	287	LEU	0	-0.005	-0.004	85.743	0.096	0.096	0.000	0.000	0.000	0.000
194	A	288	ALA	0	-0.004	-0.001	87.544	0.085	0.085	0.000	0.000	0.000	0.000
195	A	289	GLU	-1	-0.874	-0.939	89.274	-6.768	-6.768	0.000	0.000	0.000	0.000
196	A	290	ALA	0	-0.045	-0.030	90.885	0.096	0.096	0.000	0.000	0.000	0.000
197	A	291	LEU	0	-0.015	-0.009	91.287	0.079	0.079	0.000	0.000	0.000	0.000
198	A	292	TYR	0	0.002	0.014	93.465	0.117	0.117	0.000	0.000	0.000	0.000
199	A	293	ILE	0	0.013	0.003	95.379	0.098	0.098	0.000	0.000	0.000	0.000
200	A	294	ALA	0	-0.040	-0.018	96.210	0.091	0.091	0.000	0.000	0.000	0.000
201	A	295	ASP	-1	-0.940	-0.959	97.425	-6.389	-6.389	0.000	0.000	0.000	0.000
202	A	296	ARG	1	0.895	0.929	99.145	6.271	6.271	0.000	0.000	0.000	0.000
203	A	297	LYS	1	0.946	0.972	100.989	6.341	6.341	0.000	0.000	0.000	0.000
204	A	298	ALA	0	-0.003	-0.002	101.410	0.077	0.077	0.000	0.000	0.000	0.000
205	A	299	ARG	1	0.878	0.922	103.267	6.103	6.103	0.000	0.000	0.000	0.000
206	A	300	GLU	-1	-0.841	-0.912	105.224	-5.992	-5.992	0.000	0.000	0.000	0.000
207	A	301	ALA	0	-0.006	-0.009	106.199	0.075	0.075	0.000	0.000	0.000	0.000
208	A	302	VAL	0	-0.030	-0.007	107.055	0.063	0.063	0.000	0.000	0.000	0.000
209	A	303	GLU	-1	-0.835	-0.907	108.972	-5.810	-5.810	0.000	0.000	0.000	0.000
210	A	304	MET	0	-0.009	-0.001	110.911	0.055	0.055	0.000	0.000	0.000	0.000
211	A	305	ARG	1	0.852	0.911	110.831	5.768	5.768	0.000	0.000	0.000	0.000
212	A	306	ALA	0	0.026	0.012	113.168	0.061	0.061	0.000	0.000	0.000	0.000
213	A	307	GLN	0	-0.031	-0.012	115.128	0.033	0.033	0.000	0.000	0.000	0.000
214	A	308	VAL	0	-0.035	-0.023	115.584	0.068	0.068	0.000	0.000	0.000	0.000
215	A	309	GLU	-1	-0.841	-0.908	115.700	-5.520	-5.520	0.000	0.000	0.000	0.000
216	A	310	ARG	1	0.980	0.986	118.823	5.340	5.340	0.000	0.000	0.000	0.000
217	A	311	LYS	1	0.951	0.977	120.991	5.307	5.307	0.000	0.000	0.000	0.000
218	A	312	MET	0	-0.012	-0.004	121.974	0.038	0.038	0.000	0.000	0.000	0.000
219	A	313	ALA	0	0.051	0.026	123.310	0.048	0.048	0.000	0.000	0.000	0.000
220	A	314	GLN	0	-0.037	-0.017	125.175	0.013	0.013	0.000	0.000	0.000	0.000
221	A	315	LYS	1	0.977	0.985	126.850	5.075	5.075	0.000	0.000	0.000	0.000
222	A	316	GLU	-1	-0.961	-0.969	127.597	-5.023	-5.023	0.000	0.000	0.000	0.000
223	A	317	LYS	1	0.835	0.899	129.435	4.870	4.870	0.000	0.000	0.000	0.000
224	A	318	GLU	-1	-0.946	-0.974	131.269	-4.867	-4.867	0.000	0.000	0.000	0.000
225	A	319	LYS	1	0.994	0.992	132.368	4.903	4.903	0.000	0.000	0.000	0.000
226	A	320	HIS	0	-0.057	-0.030	133.389	0.029	0.029	0.000	0.000	0.000	0.000
227	A	321	GLU	-1	-0.843	-0.900	135.387	-4.715	-4.715	0.000	0.000	0.000	0.000
228	A	322	GLU	-1	-0.935	-0.966	137.021	-4.670	-4.670	0.000	0.000	0.000	0.000
229	A	323	LYS	1	0.988	0.987	138.002	4.701	4.701	0.000	0.000	0.000	0.000
230	A	324	LEU	0	-0.018	-0.002	139.662	0.036	0.036	0.000	0.000	0.000	0.000
231	A	325	ARG	1	0.973	0.984	141.522	4.534	4.534	0.000	0.000	0.000	0.000
232	A	326	GLU	-1	-0.945	-0.967	142.828	-4.495	-4.495	0.000	0.000	0.000	0.000
233	A	327	MET	0	-0.030	-0.019	143.775	0.026	0.026	0.000	0.000	0.000	0.000
234	A	328	ALA	0	-0.007	-0.005	145.562	0.035	0.035	0.000	0.000	0.000	0.000
235	A	329	GLN	0	-0.026	-0.013	147.369	0.014	0.014	0.000	0.000	0.000	0.000
236	A	330	LYS	1	0.981	0.979	148.051	4.389	4.389	0.000	0.000	0.000	0.000
237	A	331	ALA	0	-0.051	-0.027	149.709	0.028	0.028	0.000	0.000	0.000	0.000
238	A	332	ARG	1	0.909	0.952	151.489	4.226	4.226	0.000	0.000	0.000	0.000
239	A	333	GLU	-1	-1.002	-0.993	153.281	-4.212	-4.212	0.000	0.000	0.000	0.000
240	A	334	ARG	0	0.009	0.029	153.629	0.090	0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:95:LYS)