FMO DATABASE

FMODB ID: 975L2

Calculation Name: 1C1G-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C1G

Chain ID: A

ChEMBL ID:

UniProt ID: P42639

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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1750134.342827
FMO2-HF: Nuclear repulsion	1634868.577463
FMO2-HF: Total energy	-115265.765364
FMO2-MP2: Total energy	-115600.728348

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.
69.215	72.079	7.934	-4.534	-6.264	-0.049

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 : 0.833 / q_NPA : 0.916

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	ALA	0	0.032	0.005	2.365	3.943	6.724	0.733	-1.281	-2.233	-0.010
4	A	4	ILE	0	-0.025	-0.026	1.726	2.770	2.337	7.195	-3.058	-3.705	-0.037
5	A	5	LYS	1	0.940	0.967	3.621	53.395	53.911	0.006	-0.195	-0.326	-0.002
6	A	6	LYS	1	0.973	0.988	6.124	32.108	32.108	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.968	0.998	6.147	36.066	36.066	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.022	-0.013	8.321	2.402	2.402	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.030	0.029	9.927	1.611	1.611	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.010	0.008	11.367	1.665	1.665	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.011	-0.009	12.714	1.099	1.099	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.766	0.875	14.446	17.479	17.479	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.003	-0.002	15.503	0.801	0.801	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.854	-0.933	17.309	-14.751	-14.751	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.860	0.954	18.244	15.108	15.108	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.755	-0.871	19.927	-15.410	-15.410	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.001	0.013	21.834	1.011	1.011	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.025	-0.022	22.822	0.547	0.547	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.061	-0.033	23.401	0.343	0.343	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.864	-0.926	25.771	-11.638	-11.638	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.815	0.875	27.621	10.856	10.856	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.036	-0.002	28.615	0.290	0.290	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.908	-0.960	30.314	-9.955	-9.955	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.828	-0.891	32.118	-9.390	-9.390	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.021	0.007	33.368	0.350	0.350	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.980	-0.993	33.169	-9.322	-9.322	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.032	-0.015	36.241	0.319	0.319	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.940	-0.963	37.969	-7.681	-7.681	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.862	0.922	38.776	7.927	7.927	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.868	0.916	40.383	7.481	7.481	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.007	0.001	42.280	0.223	0.223	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.040	0.015	43.600	0.227	0.227	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.826	-0.886	43.785	-6.874	-6.874	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.846	-0.912	46.231	-6.746	-6.746	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.893	0.951	48.117	6.369	6.369	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.007	-0.028	48.146	0.138	0.138	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.768	0.880	47.451	6.834	6.834	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.028	0.023	52.660	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.032	-0.019	52.190	0.117	0.117	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.907	-0.938	54.902	-5.707	-5.707	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.964	-0.985	56.745	-5.472	-5.472	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.853	-0.939	57.572	-5.503	-5.503	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.010	0.000	57.931	0.138	0.138	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.034	-0.010	60.963	0.146	0.146	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.055	-0.018	62.908	0.149	0.149	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.029	0.000	62.361	0.115	0.115	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.024	0.007	62.263	0.109	0.109	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.845	0.929	65.374	5.015	5.015	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.954	0.972	68.966	4.710	4.710	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.044	0.043	68.511	0.058	0.058	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.961	0.980	69.587	4.655	4.655	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.016	0.002	73.358	0.058	0.058	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.011	-0.029	73.646	0.050	0.050	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.958	-0.971	73.788	-4.372	-4.372	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.818	-0.904	76.855	-3.970	-3.970	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.865	-0.926	79.316	-3.981	-3.981	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.050	-0.013	78.183	0.056	0.056	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.928	-0.953	80.819	-3.974	-3.974	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.806	0.899	82.491	3.995	3.995	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.071	-0.058	82.513	0.089	0.089	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.014	-0.004	84.786	0.069	0.069	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.899	-0.958	86.103	-3.732	-3.732	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.012	0.001	88.985	0.053	0.053	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.034	-0.016	88.985	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.829	0.925	87.955	3.715	3.715	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.732	-0.860	93.317	-3.359	-3.359	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.031	-0.002	94.701	0.052	0.052	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.018	-0.011	95.643	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.916	-0.970	95.414	-3.368	-3.368	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.746	0.845	97.515	3.384	3.384	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.013	0.008	99.091	0.036	0.036	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.780	-0.886	100.214	-3.197	-3.197	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.085	-0.032	103.342	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.024	-0.023	105.247	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.909	-0.966	103.919	-3.122	-3.122	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.835	0.910	103.978	3.156	3.156	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.939	0.964	109.413	3.005	3.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.003	0.032	110.929	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.023	-0.005	111.708	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-1.004	-0.983	113.775	-2.811	-2.811	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.058	0.021	115.553	0.031	0.031	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.946	-0.983	114.457	-2.829	-2.829	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.026	-0.009	118.206	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.895	-0.948	120.043	-2.659	-2.659	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.025	-0.011	120.682	0.034	0.034	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.005	0.006	122.379	0.029	0.029	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.049	-0.028	124.146	0.036	0.036	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	-0.001	124.752	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.041	-0.028	125.749	0.036	0.036	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.957	0.980	126.524	2.604	2.604	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.909	0.968	130.499	2.457	2.457	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.006	-0.003	130.681	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.026	0.008	131.312	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.014	0.008	135.031	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.002	-0.021	136.794	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.971	-0.963	136.465	-2.390	-2.390	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.893	-0.952	138.093	-2.351	-2.351	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-1.000	-1.012	140.377	-2.307	-2.307	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.024	-0.010	141.140	0.024	0.024	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.891	-0.933	142.595	-2.275	-2.275	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.952	0.976	145.470	2.253	2.253	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.041	-0.023	147.089	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.002	-0.011	146.539	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.904	-0.949	148.917	-2.187	-2.187	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.897	0.940	151.682	2.150	2.150	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.013	0.019	152.109	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.029	0.020	154.086	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.017	-0.022	155.768	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.066	-0.023	157.304	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.047	0.007	156.834	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.003	0.013	160.000	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.861	0.912	160.583	2.054	2.054	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.036	0.006	161.725	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.779	-0.877	163.790	-1.987	-1.987	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.907	-0.937	165.911	-1.942	-1.942	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.025	-0.013	167.861	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.909	-0.962	166.145	-1.971	-1.971	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.756	0.851	167.145	1.976	1.976	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.029	0.017	172.242	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.011	0.005	173.081	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.846	-0.936	173.554	-1.879	-1.879	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-1.023	-1.004	175.974	-1.837	-1.837	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.002	-0.012	177.966	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.865	-0.921	177.690	-1.815	-1.815	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.854	0.929	175.666	1.871	1.871	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.005	0.002	182.198	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.032	-0.009	181.948	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.907	0.946	181.490	1.822	1.822	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.051	-0.012	186.010	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.021	-0.021	187.764	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.863	-0.941	185.468	-1.765	-1.765	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.030	-0.030	189.400	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.867	0.927	191.917	1.702	1.702	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.024	0.028	193.255	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.067	0.035	192.250	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.948	0.976	196.199	1.659	1.659	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.868	-0.938	198.133	-1.637	-1.637	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.929	-0.969	196.326	-1.668	-1.668	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.950	-0.962	200.358	-1.627	-1.627	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.785	0.875	201.807	1.640	1.640	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.007	0.000	202.763	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.925	-0.955	204.069	-1.606	-1.606	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.000	-0.001	206.059	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.003	-0.008	208.218	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.853	-0.907	208.673	-1.568	-1.568	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.033	-0.011	209.814	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.029	0.020	211.849	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.029	-0.015	213.633	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.781	0.865	211.077	1.567	1.567	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.931	-0.955	216.100	-1.514	-1.514	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.006	-0.012	217.956	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.831	0.918	219.305	1.500	1.500	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.037	-0.048	219.567	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.009	0.001	222.133	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.027	0.016	223.974	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.806	-0.887	222.567	-1.477	-1.477	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.916	-0.955	226.338	-1.436	-1.436	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.004	-0.002	228.141	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.885	-0.948	229.639	-1.426	-1.426	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.934	0.964	226.189	1.455	1.455	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.877	0.936	230.105	1.438	1.438	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.023	0.006	233.938	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.901	-0.961	234.463	-1.396	-1.396	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-1.008	-0.998	236.084	-1.390	-1.390	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.061	-0.041	238.140	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.034	0.018	239.679	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.948	0.982	241.009	1.369	1.369	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.892	0.925	242.195	1.359	1.359	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.001	0.023	243.828	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.057	0.025	245.301	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.061	-0.027	247.276	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.060	-0.038	248.655	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.906	-0.945	248.567	-1.323	-1.323	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.028	-0.007	251.759	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.917	-0.949	253.386	-1.288	-1.288	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.054	-0.008	254.824	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.832	-0.906	255.113	-1.288	-1.288	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.821	0.892	255.609	1.292	1.292	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.068	-0.039	259.336	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.910	-0.955	259.377	-1.264	-1.264	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.891	-0.939	262.404	-1.251	-1.251	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.851	0.913	262.625	1.259	1.259	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.007	0.027	265.321	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.849	-0.932	266.099	-1.233	-1.233	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.070	-0.034	268.740	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.070	-0.060	269.352	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.946	-0.971	268.767	-1.222	-1.222	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.016	-0.007	272.945	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.893	0.943	274.441	1.204	1.204	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.073	-0.024	274.921	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.050	0.019	276.945	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.916	-0.957	278.663	-1.179	-1.179	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.022	0.006	277.882	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.902	-0.949	278.903	-1.179	-1.179	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.970	-0.972	282.755	-1.148	-1.148	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.893	-0.942	283.955	-1.155	-1.155	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.024	-0.008	284.019	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.899	0.957	284.357	1.163	1.163	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.011	289.084	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.002	0.003	288.667	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.036	-0.042	289.276	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.013	-0.008	292.136	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.033	0.020	294.718	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.006	0.005	293.701	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.955	0.971	293.515	1.126	1.126	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.041	-0.013	298.839	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.017	-0.019	298.259	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.940	-0.957	299.208	-1.100	-1.100	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.051	0.020	302.263	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.070	-0.046	303.417	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	0.010	305.135	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.905	-0.938	306.722	-1.069	-1.069	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.930	0.974	308.553	1.068	1.068	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.060	-0.049	308.312	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.038	0.020	309.985	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.015	-0.005	311.471	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.799	0.889	314.977	1.043	1.043	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.958	-0.960	313.832	-1.050	-1.050	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.796	-0.903	316.039	-1.040	-1.040	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.958	0.976	318.544	1.026	1.026	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.111	-0.068	318.829	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.908	-0.956	318.473	-1.032	-1.032	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.999	-0.975	322.486	-1.012	-1.012	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.851	-0.921	324.701	-1.007	-1.007	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.003	0.002	324.636	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.812	0.889	327.169	1.010	1.010	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.073	0.046	329.329	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.001	-0.006	328.892	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.018	0.011	331.407	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.877	-0.941	332.673	-0.990	-0.990	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.810	0.892	334.986	0.980	0.980	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	0.003	335.092	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.961	0.980	334.833	0.989	0.989	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.800	-0.857	339.525	-0.965	-0.965	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.001	-0.009	340.648	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.926	-0.962	340.154	-0.970	-0.970	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.018	-0.034	343.076	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.775	0.861	342.976	0.964	0.964	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.001	0.018	345.917	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.732	-0.847	347.599	-0.943	-0.943	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.056	-0.025	349.555	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.005	-0.005	350.909	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.911	-0.959	349.261	-0.943	-0.943	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.815	0.888	351.471	0.941	0.941	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.050	-0.018	355.268	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.002	0.002	355.541	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.051	0.025	357.038	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.859	0.940	359.410	0.913	0.913	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.074	-0.045	359.606	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.854	-0.938	360.102	-0.916	-0.916	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.833	0.903	363.578	0.902	0.902	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.048	-0.041	365.460	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.007	-0.002	365.871	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.913	-0.949	368.133	-0.890	-0.890	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.862	-0.916	369.144	-0.894	-0.894	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.066	-0.038	370.038	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.869	-0.907	371.380	-0.886	-0.886	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.887	-0.930	374.038	-0.873	-0.873	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.848	-0.940	376.365	-0.865	-0.865	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.030	-0.006	375.210	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.099	-0.084	374.485	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.042	0.025	380.138	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.049	-0.022	379.630	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.948	0.979	380.414	0.870	0.870	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.019	-0.005	383.763	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.887	0.952	383.582	0.863	0.863	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.025	-0.038	383.765	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.857	0.943	387.764	0.850	0.850	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.040	0.015	389.644	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.028	-0.019	390.707	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.051	-0.042	391.397	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.847	-0.905	392.277	-0.841	-0.841	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.916	-0.961	396.099	-0.825	-0.825	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.096	-0.034	396.102	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.922	-0.967	397.245	-0.830	-0.830	0.000	0.000	0.000	0.000
276	A	276	HIS	1	0.875	0.929	399.690	0.822	0.822	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.002	0.005	401.774	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.044	-0.019	401.457	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.007	-0.020	404.057	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.826	-0.886	405.817	-0.813	-0.813	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.072	-0.015	407.388	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.044	-0.041	407.956	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.120	-0.074	410.230	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ILE	-1	-0.965	-0.960	412.904	-0.795	-0.795	0.000	0.000	0.000	0.000

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