FMO DATABASE

FMODB ID: 7YZ1K

Calculation Name: 1ISN-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ISN

Chain ID: A

ChEMBL ID:

UniProt ID: P46662

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5110462.951399
FMO2-HF: Nuclear repulsion	4975581.622286
FMO2-HF: Total energy	-134881.329114
FMO2-MP2: Total energy	-135272.153205

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:18:GLN)

Summations of interaction energy for fragment #1(A:18:GLN)

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.
43.345	45.978	0.731	-1.446	-1.918	-0.016

Interaction energy analysis for fragmet #1(A:18:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.926

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	20	LYS	1	0.971	0.991	2.614	28.495	31.034	0.732	-1.442	-1.830	-0.016
4	A	21	THR	0	-0.033	-0.026	4.950	3.267	3.361	-0.001	-0.004	-0.088	0.000
5	A	22	PHE	0	-0.007	0.001	7.694	-0.566	-0.566	0.000	0.000	0.000	0.000
6	A	23	THR	0	0.014	-0.021	10.772	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	24	VAL	0	-0.068	-0.043	12.972	0.791	0.791	0.000	0.000	0.000	0.000
8	A	25	ARG	1	0.953	0.975	16.349	12.442	12.442	0.000	0.000	0.000	0.000
9	A	26	ILE	0	-0.074	-0.054	19.135	0.207	0.207	0.000	0.000	0.000	0.000
10	A	27	VAL	0	0.021	0.019	21.692	0.033	0.033	0.000	0.000	0.000	0.000
11	A	28	THR	0	-0.013	-0.036	25.184	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	29	MET	0	-0.060	-0.035	28.071	0.079	0.079	0.000	0.000	0.000	0.000
13	A	30	ASP	-1	-0.872	-0.910	29.851	-9.868	-9.868	0.000	0.000	0.000	0.000
14	A	31	ALA	0	-0.003	0.013	25.700	0.004	0.004	0.000	0.000	0.000	0.000
15	A	32	GLU	-1	-0.854	-0.919	22.240	-11.980	-11.980	0.000	0.000	0.000	0.000
16	A	33	MET	0	-0.037	-0.010	19.518	-0.253	-0.253	0.000	0.000	0.000	0.000
17	A	34	GLU	-1	-0.829	-0.925	15.563	-15.248	-15.248	0.000	0.000	0.000	0.000
18	A	35	PHE	0	-0.031	-0.026	13.922	-0.652	-0.652	0.000	0.000	0.000	0.000
19	A	36	ASN	0	0.002	-0.003	7.811	0.790	0.790	0.000	0.000	0.000	0.000
20	A	37	CYS	0	-0.013	0.017	10.815	0.206	0.206	0.000	0.000	0.000	0.000
21	A	38	GLU	-1	-0.778	-0.897	7.671	-39.752	-39.752	0.000	0.000	0.000	0.000
22	A	39	MET	0	-0.027	-0.023	8.763	2.370	2.370	0.000	0.000	0.000	0.000
23	A	40	LYS	1	0.801	0.891	7.843	38.817	38.817	0.000	0.000	0.000	0.000
24	A	41	TRP	0	0.019	0.018	11.854	1.476	1.476	0.000	0.000	0.000	0.000
25	A	42	LYS	1	0.892	0.947	14.658	17.100	17.100	0.000	0.000	0.000	0.000
26	A	43	GLY	0	0.026	0.003	18.238	-0.352	-0.352	0.000	0.000	0.000	0.000
27	A	44	LYS	1	0.868	0.924	20.764	13.877	13.877	0.000	0.000	0.000	0.000
28	A	45	ASP	-1	-0.849	-0.911	15.561	-19.058	-19.058	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.012	0.009	16.244	-0.309	-0.309	0.000	0.000	0.000	0.000
30	A	47	PHE	0	0.006	0.002	17.827	0.268	0.268	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.736	-0.878	20.344	-13.682	-13.682	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.072	-0.026	14.708	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.030	0.018	18.756	0.248	0.248	0.000	0.000	0.000	0.000
34	A	51	CYS	0	-0.047	-0.019	21.263	0.614	0.614	0.000	0.000	0.000	0.000
35	A	52	ARG	1	0.886	0.934	16.647	17.590	17.590	0.000	0.000	0.000	0.000
36	A	53	THR	0	-0.004	-0.008	18.379	0.091	0.091	0.000	0.000	0.000	0.000
37	A	54	LEU	0	-0.022	0.004	21.685	0.312	0.312	0.000	0.000	0.000	0.000
38	A	55	GLY	0	0.018	0.022	24.900	0.483	0.483	0.000	0.000	0.000	0.000
39	A	56	LEU	0	-0.064	-0.006	26.652	0.419	0.419	0.000	0.000	0.000	0.000
40	A	57	ARG	1	0.858	0.876	27.231	9.748	9.748	0.000	0.000	0.000	0.000
41	A	58	GLU	-1	-0.732	-0.816	29.448	-8.937	-8.937	0.000	0.000	0.000	0.000
42	A	59	THR	0	-0.025	-0.027	26.678	0.227	0.227	0.000	0.000	0.000	0.000
43	A	60	TRP	0	-0.004	0.004	29.663	-0.216	-0.216	0.000	0.000	0.000	0.000
44	A	61	PHE	0	0.044	0.024	32.145	0.178	0.178	0.000	0.000	0.000	0.000
45	A	62	PHE	0	-0.008	0.006	29.129	0.139	0.139	0.000	0.000	0.000	0.000
46	A	63	GLY	0	-0.037	-0.023	27.655	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	64	LEU	0	0.025	0.028	21.563	0.078	0.078	0.000	0.000	0.000	0.000
48	A	65	GLN	0	-0.051	-0.032	25.788	0.132	0.132	0.000	0.000	0.000	0.000
49	A	66	TYR	0	0.056	0.035	25.040	-0.238	-0.238	0.000	0.000	0.000	0.000
50	A	67	THR	0	-0.019	-0.030	27.121	0.437	0.437	0.000	0.000	0.000	0.000
51	A	68	ILE	0	-0.018	0.010	28.859	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	69	LYS	1	0.971	0.981	30.676	8.596	8.596	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.860	-0.927	33.962	-8.146	-8.146	0.000	0.000	0.000	0.000
54	A	71	THR	0	-0.093	-0.049	34.764	0.073	0.073	0.000	0.000	0.000	0.000
55	A	72	VAL	0	0.054	0.032	32.235	-0.299	-0.299	0.000	0.000	0.000	0.000
56	A	73	ALA	0	-0.048	-0.029	28.846	0.145	0.145	0.000	0.000	0.000	0.000
57	A	74	TRP	0	0.068	0.040	28.505	-0.331	-0.331	0.000	0.000	0.000	0.000
58	A	75	LEU	0	-0.003	0.016	20.789	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	76	LYS	1	0.817	0.897	24.636	11.603	11.603	0.000	0.000	0.000	0.000
60	A	77	MET	0	0.020	0.015	23.323	-0.798	-0.798	0.000	0.000	0.000	0.000
61	A	78	ASP	-1	-0.852	-0.924	22.721	-12.994	-12.994	0.000	0.000	0.000	0.000
62	A	79	LYS	1	0.853	0.914	22.263	12.162	12.162	0.000	0.000	0.000	0.000
63	A	80	LYS	1	0.984	0.997	16.068	18.544	18.544	0.000	0.000	0.000	0.000
64	A	81	VAL	0	0.016	0.001	15.927	1.026	1.026	0.000	0.000	0.000	0.000
65	A	82	LEU	0	0.031	0.026	13.819	0.811	0.811	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.857	-0.930	18.280	-15.646	-15.646	0.000	0.000	0.000	0.000
67	A	84	HIS	0	-0.069	-0.034	21.336	1.574	1.574	0.000	0.000	0.000	0.000
68	A	85	ASP	-1	-0.882	-0.929	22.920	-11.601	-11.601	0.000	0.000	0.000	0.000
69	A	86	VAL	0	0.016	0.009	21.293	0.509	0.509	0.000	0.000	0.000	0.000
70	A	87	SER	0	0.012	-0.005	23.202	-0.370	-0.370	0.000	0.000	0.000	0.000
71	A	88	LYS	1	0.871	0.918	18.751	14.201	14.201	0.000	0.000	0.000	0.000
72	A	89	GLU	-1	-0.945	-0.946	18.635	-13.213	-13.213	0.000	0.000	0.000	0.000
73	A	90	GLU	-1	-0.871	-0.899	12.829	-21.063	-21.063	0.000	0.000	0.000	0.000
74	A	91	PRO	0	0.002	0.022	16.459	0.413	0.413	0.000	0.000	0.000	0.000
75	A	92	VAL	0	0.004	-0.019	16.887	0.751	0.751	0.000	0.000	0.000	0.000
76	A	93	THR	0	-0.012	-0.001	19.068	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	94	PHE	0	-0.103	-0.056	19.117	0.435	0.435	0.000	0.000	0.000	0.000
78	A	95	HIS	0	0.048	0.031	23.797	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	96	PHE	0	-0.009	-0.021	25.033	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	97	LEU	0	-0.005	-0.003	27.058	0.294	0.294	0.000	0.000	0.000	0.000
81	A	98	ALA	0	0.039	0.013	30.833	-0.233	-0.233	0.000	0.000	0.000	0.000
82	A	99	LYS	1	0.811	0.913	30.628	10.320	10.320	0.000	0.000	0.000	0.000
83	A	100	PHE	0	-0.078	-0.041	33.104	0.198	0.198	0.000	0.000	0.000	0.000
84	A	101	TYR	0	0.038	0.013	36.761	-0.127	-0.127	0.000	0.000	0.000	0.000
85	A	102	PRO	0	-0.034	-0.004	39.248	0.021	0.021	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.792	-0.873	41.630	-6.917	-6.917	0.000	0.000	0.000	0.000
87	A	104	ASN	0	0.030	0.008	44.740	0.139	0.139	0.000	0.000	0.000	0.000
88	A	105	ALA	0	0.019	-0.007	42.208	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	106	GLU	-1	-0.833	-0.926	42.463	-6.770	-6.770	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.936	-0.943	44.694	-7.103	-7.103	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.769	-0.891	40.430	-7.816	-7.816	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.060	-0.011	37.255	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	110	VAL	0	0.007	-0.001	37.517	0.159	0.159	0.000	0.000	0.000	0.000
94	A	111	GLN	0	-0.032	-0.026	30.767	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	112	GLU	-1	-0.863	-0.932	35.614	-8.493	-8.493	0.000	0.000	0.000	0.000
96	A	113	ILE	0	0.004	-0.001	29.469	0.075	0.075	0.000	0.000	0.000	0.000
97	A	114	THR	0	-0.032	-0.056	32.806	-0.208	-0.208	0.000	0.000	0.000	0.000
98	A	115	GLN	0	-0.003	-0.016	34.223	0.101	0.101	0.000	0.000	0.000	0.000
99	A	116	HIS	0	0.023	0.014	33.013	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	117	LEU	0	-0.014	-0.010	29.415	0.050	0.050	0.000	0.000	0.000	0.000
101	A	118	PHE	0	-0.006	-0.013	33.736	0.084	0.084	0.000	0.000	0.000	0.000
102	A	119	PHE	0	0.019	0.012	36.869	0.181	0.181	0.000	0.000	0.000	0.000
103	A	120	LEU	0	-0.024	-0.007	33.791	0.203	0.203	0.000	0.000	0.000	0.000
104	A	121	GLN	0	0.012	0.015	33.961	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	122	VAL	0	0.011	-0.003	36.611	0.144	0.144	0.000	0.000	0.000	0.000
106	A	123	LYS	1	0.973	1.003	38.444	8.036	8.036	0.000	0.000	0.000	0.000
107	A	124	LYS	1	0.840	0.921	37.623	7.733	7.733	0.000	0.000	0.000	0.000
108	A	125	GLN	0	-0.017	-0.012	38.785	-0.205	-0.205	0.000	0.000	0.000	0.000
109	A	126	ILE	0	0.024	0.018	41.420	0.146	0.146	0.000	0.000	0.000	0.000
110	A	127	LEU	0	-0.008	-0.012	42.132	0.099	0.099	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.888	-0.931	39.519	-7.685	-7.685	0.000	0.000	0.000	0.000
112	A	129	GLU	-1	-0.896	-0.962	43.192	-6.340	-6.340	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.804	0.913	38.476	7.980	7.980	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.022	-0.013	43.473	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	132	TYR	0	0.016	-0.011	46.070	0.048	0.048	0.000	0.000	0.000	0.000
116	A	133	CYS	0	0.027	0.015	49.250	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	134	PRO	0	-0.005	0.017	51.211	0.048	0.048	0.000	0.000	0.000	0.000
118	A	135	PRO	0	0.069	0.020	53.905	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.785	-0.878	54.660	-5.430	-5.430	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.030	0.026	52.546	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	138	SER	0	-0.026	-0.037	50.304	-0.105	-0.105	0.000	0.000	0.000	0.000
122	A	139	VAL	0	0.009	0.003	50.433	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	140	LEU	0	0.001	0.020	52.197	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	141	LEU	0	0.020	0.019	46.814	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	142	ALA	0	0.003	-0.005	47.388	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.006	-0.011	47.963	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	144	TYR	0	0.005	-0.003	46.982	0.001	0.001	0.000	0.000	0.000	0.000
128	A	145	ALA	0	-0.006	-0.011	43.695	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.017	-0.005	43.863	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	147	GLN	0	-0.010	-0.003	45.990	0.070	0.070	0.000	0.000	0.000	0.000
131	A	148	ALA	0	-0.055	-0.031	41.516	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	149	LYS	1	0.759	0.870	40.635	7.122	7.122	0.000	0.000	0.000	0.000
133	A	150	TYR	0	-0.061	-0.064	42.111	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	151	GLY	0	0.016	0.032	44.821	0.065	0.065	0.000	0.000	0.000	0.000
135	A	152	ASP	-1	-0.800	-0.893	45.943	-6.239	-6.239	0.000	0.000	0.000	0.000
136	A	153	TYR	0	-0.012	0.008	49.693	0.072	0.072	0.000	0.000	0.000	0.000
137	A	154	ASP	-1	-0.801	-0.904	52.294	-5.622	-5.622	0.000	0.000	0.000	0.000
138	A	155	PRO	0	0.010	-0.002	54.023	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	156	SER	0	-0.059	-0.012	56.011	0.075	0.075	0.000	0.000	0.000	0.000
140	A	157	VAL	0	-0.007	-0.010	49.514	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	158	HIS	0	-0.004	0.011	48.080	0.050	0.050	0.000	0.000	0.000	0.000
142	A	159	LYS	1	0.874	0.925	52.644	5.638	5.638	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.855	0.902	53.936	5.085	5.085	0.000	0.000	0.000	0.000
144	A	161	GLY	0	0.009	0.004	53.655	0.051	0.051	0.000	0.000	0.000	0.000
145	A	162	PHE	0	-0.052	-0.028	49.144	-0.125	-0.125	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.021	-0.017	47.702	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	164	ALA	0	-0.002	0.016	49.758	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	165	GLN	0	-0.082	-0.052	46.712	0.056	0.056	0.000	0.000	0.000	0.000
149	A	166	GLU	-1	-0.724	-0.841	44.096	-7.140	-7.140	0.000	0.000	0.000	0.000
150	A	167	GLU	-1	-0.973	-0.976	42.511	-7.141	-7.141	0.000	0.000	0.000	0.000
151	A	168	LEU	0	0.031	0.017	44.411	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	169	LEU	0	0.003	0.000	47.008	0.006	0.006	0.000	0.000	0.000	0.000
153	A	170	PRO	0	0.001	0.011	47.365	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	171	LYS	1	1.002	0.987	44.676	6.935	6.935	0.000	0.000	0.000	0.000
155	A	172	ARG	1	0.943	0.983	49.836	5.934	5.934	0.000	0.000	0.000	0.000
156	A	173	VAL	0	-0.058	-0.026	52.010	0.130	0.130	0.000	0.000	0.000	0.000
157	A	174	ILE	0	0.032	0.025	50.498	0.099	0.099	0.000	0.000	0.000	0.000
158	A	175	ASN	0	-0.073	-0.040	53.035	0.147	0.147	0.000	0.000	0.000	0.000
159	A	176	LEU	0	-0.032	-0.006	56.188	0.095	0.095	0.000	0.000	0.000	0.000
160	A	177	TYR	0	0.001	-0.021	58.901	0.054	0.054	0.000	0.000	0.000	0.000
161	A	178	GLN	0	-0.045	-0.007	61.021	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	179	MET	0	0.000	0.006	59.503	0.082	0.082	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.019	0.020	59.455	-0.078	-0.078	0.000	0.000	0.000	0.000
164	A	181	PRO	0	0.003	-0.023	54.528	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.858	-0.936	55.319	-5.286	-5.286	0.000	0.000	0.000	0.000
166	A	183	MET	0	0.031	0.024	56.810	0.013	0.013	0.000	0.000	0.000	0.000
167	A	184	TRP	0	-0.011	-0.016	54.552	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.793	-0.885	52.693	-5.868	-5.868	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.789	-0.871	54.841	-5.314	-5.314	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.765	0.889	57.102	5.328	5.328	0.000	0.000	0.000	0.000
171	A	188	ILE	0	0.013	0.002	50.557	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	189	THR	0	-0.009	-0.031	54.056	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	190	ALA	0	-0.022	-0.006	55.091	0.004	0.004	0.000	0.000	0.000	0.000
174	A	191	TRP	0	0.044	0.014	54.372	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	192	TYR	0	-0.064	-0.051	48.671	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	193	ALA	0	-0.018	-0.006	53.127	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.932	-0.964	55.813	-5.354	-5.354	0.000	0.000	0.000	0.000
178	A	195	HIS	1	0.751	0.874	50.553	5.980	5.980	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.877	0.939	51.297	5.566	5.566	0.000	0.000	0.000	0.000
180	A	197	GLY	0	-0.017	-0.007	51.043	0.092	0.092	0.000	0.000	0.000	0.000
181	A	198	ARG	1	0.792	0.899	47.976	6.293	6.293	0.000	0.000	0.000	0.000
182	A	199	ALA	0	0.025	0.019	43.747	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.908	0.942	35.599	8.341	8.341	0.000	0.000	0.000	0.000
184	A	201	ASP	-1	-0.803	-0.919	39.958	-7.435	-7.435	0.000	0.000	0.000	0.000
185	A	202	GLU	-1	-0.864	-0.917	41.276	-6.670	-6.670	0.000	0.000	0.000	0.000
186	A	203	ALA	0	-0.012	0.003	44.419	0.099	0.099	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-0.784	-0.890	38.486	-8.109	-8.109	0.000	0.000	0.000	0.000
188	A	205	MET	0	0.004	0.016	41.985	0.013	0.013	0.000	0.000	0.000	0.000
189	A	206	GLU	-1	-0.878	-0.934	44.095	-6.295	-6.295	0.000	0.000	0.000	0.000
190	A	207	TYR	0	-0.007	-0.009	43.657	0.049	0.049	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.043	-0.039	39.901	0.038	0.038	0.000	0.000	0.000	0.000
192	A	209	LYS	1	0.803	0.897	44.489	6.566	6.566	0.000	0.000	0.000	0.000
193	A	210	ILE	0	0.014	0.008	47.792	0.070	0.070	0.000	0.000	0.000	0.000
194	A	211	ALA	0	-0.025	-0.020	45.094	0.060	0.060	0.000	0.000	0.000	0.000
195	A	212	GLN	0	-0.003	0.000	45.638	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	213	ASP	-1	-0.900	-0.946	47.385	-6.228	-6.228	0.000	0.000	0.000	0.000
197	A	214	LEU	0	-0.070	-0.023	47.495	0.135	0.135	0.000	0.000	0.000	0.000
198	A	215	GLU	-1	-0.858	-0.944	49.457	-5.927	-5.927	0.000	0.000	0.000	0.000
199	A	216	MET	0	-0.085	-0.022	46.987	0.010	0.010	0.000	0.000	0.000	0.000
200	A	217	TYR	0	0.019	0.019	42.559	-0.282	-0.282	0.000	0.000	0.000	0.000
201	A	218	GLY	0	0.002	-0.006	41.745	0.030	0.030	0.000	0.000	0.000	0.000
202	A	219	VAL	0	-0.051	-0.012	42.141	-0.149	-0.149	0.000	0.000	0.000	0.000
203	A	220	ASN	0	-0.065	-0.032	38.512	-0.213	-0.213	0.000	0.000	0.000	0.000
204	A	221	TYR	0	0.045	0.004	41.991	0.050	0.050	0.000	0.000	0.000	0.000
205	A	222	PHE	0	-0.028	-0.029	39.006	-0.179	-0.179	0.000	0.000	0.000	0.000
206	A	223	THR	0	0.023	0.021	44.441	0.072	0.072	0.000	0.000	0.000	0.000
207	A	224	ILE	0	-0.066	-0.025	46.317	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.946	0.980	48.883	6.253	6.253	0.000	0.000	0.000	0.000
209	A	226	ASN	0	0.108	0.073	52.180	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	227	LYS	1	0.979	0.983	54.756	5.623	5.623	0.000	0.000	0.000	0.000
211	A	228	LYS	1	0.891	0.937	56.185	5.310	5.310	0.000	0.000	0.000	0.000
212	A	229	GLY	0	0.054	0.045	55.490	0.065	0.065	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.003	-0.022	56.026	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	231	GLU	-1	-0.922	-0.972	50.661	-6.451	-6.451	0.000	0.000	0.000	0.000
215	A	232	LEU	0	-0.019	-0.014	52.320	0.125	0.125	0.000	0.000	0.000	0.000
216	A	233	LEU	0	0.010	0.010	47.530	-0.126	-0.126	0.000	0.000	0.000	0.000
217	A	234	LEU	0	-0.037	-0.002	44.721	0.069	0.069	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.057	0.022	45.927	-0.129	-0.129	0.000	0.000	0.000	0.000
219	A	236	VAL	0	-0.041	-0.037	41.169	0.085	0.085	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.724	-0.847	43.030	-7.009	-7.009	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.055	0.025	42.788	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	239	LEU	0	0.018	0.004	43.699	0.017	0.017	0.000	0.000	0.000	0.000
223	A	240	GLY	0	-0.003	-0.019	46.698	0.109	0.109	0.000	0.000	0.000	0.000
224	A	241	LEU	0	-0.050	-0.011	44.838	-0.135	-0.135	0.000	0.000	0.000	0.000
225	A	242	HIS	1	0.831	0.900	47.800	6.723	6.723	0.000	0.000	0.000	0.000
226	A	243	ILE	0	-0.026	-0.010	49.889	-0.117	-0.117	0.000	0.000	0.000	0.000
227	A	244	TYR	0	0.026	0.003	49.083	0.062	0.062	0.000	0.000	0.000	0.000
228	A	245	ASP	-1	-0.845	-0.932	53.360	-5.579	-5.579	0.000	0.000	0.000	0.000
229	A	246	PRO	0	-0.085	-0.044	52.906	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.941	-0.955	53.861	-5.416	-5.416	0.000	0.000	0.000	0.000
231	A	248	ASN	0	-0.006	-0.010	55.715	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	249	ARG	1	0.971	0.968	46.059	6.616	6.616	0.000	0.000	0.000	0.000
233	A	250	LEU	0	-0.029	0.020	51.371	-0.146	-0.146	0.000	0.000	0.000	0.000
234	A	251	THR	0	0.068	0.019	53.355	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	252	PRO	0	-0.074	-0.025	52.849	0.049	0.049	0.000	0.000	0.000	0.000
236	A	253	LYS	1	0.918	0.956	54.928	5.628	5.628	0.000	0.000	0.000	0.000
237	A	254	ILE	0	-0.014	-0.008	55.388	0.092	0.092	0.000	0.000	0.000	0.000
238	A	255	SER	0	0.016	0.009	52.776	-0.163	-0.163	0.000	0.000	0.000	0.000
239	A	256	PHE	0	0.003	-0.001	50.912	0.103	0.103	0.000	0.000	0.000	0.000
240	A	257	PRO	0	0.076	0.043	49.936	-0.190	-0.190	0.000	0.000	0.000	0.000
241	A	258	TRP	0	-0.008	-0.005	43.414	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	259	ASN	0	-0.002	0.001	47.681	-0.106	-0.106	0.000	0.000	0.000	0.000
243	A	260	GLU	-1	-0.898	-0.946	50.108	-5.838	-5.838	0.000	0.000	0.000	0.000
244	A	261	ILE	0	-0.052	-0.019	47.724	0.088	0.088	0.000	0.000	0.000	0.000
245	A	262	ARG	1	0.925	0.968	49.596	6.289	6.289	0.000	0.000	0.000	0.000
246	A	263	ASN	0	-0.036	-0.032	45.638	-0.233	-0.233	0.000	0.000	0.000	0.000
247	A	264	ILE	0	0.038	0.025	44.206	0.166	0.166	0.000	0.000	0.000	0.000
248	A	265	SER	0	-0.038	-0.006	44.767	-0.141	-0.141	0.000	0.000	0.000	0.000
249	A	266	TYR	0	0.018	-0.004	41.017	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	267	SER	0	0.004	0.007	44.414	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	268	ASP	-1	-0.786	-0.878	45.539	-6.751	-6.751	0.000	0.000	0.000	0.000
252	A	269	LYS	1	0.781	0.878	43.968	6.780	6.780	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.869	-0.930	46.077	-6.116	-6.116	0.000	0.000	0.000	0.000
254	A	271	PHE	0	0.003	0.004	41.908	-0.141	-0.141	0.000	0.000	0.000	0.000
255	A	272	THR	0	-0.008	-0.025	47.712	0.221	0.221	0.000	0.000	0.000	0.000
256	A	273	ILE	0	-0.019	0.003	49.152	-0.119	-0.119	0.000	0.000	0.000	0.000
257	A	274	LYS	1	0.926	0.967	50.374	6.458	6.458	0.000	0.000	0.000	0.000
258	A	275	PRO	0	0.060	0.039	51.498	-0.152	-0.152	0.000	0.000	0.000	0.000
259	A	276	LEU	0	-0.032	-0.043	52.698	0.035	0.035	0.000	0.000	0.000	0.000
260	A	277	ASP	-1	-0.827	-0.911	54.824	-5.346	-5.346	0.000	0.000	0.000	0.000
261	A	278	LYS	1	0.864	0.913	55.737	5.766	5.766	0.000	0.000	0.000	0.000
262	A	279	LYS	1	0.945	0.981	59.400	5.000	5.000	0.000	0.000	0.000	0.000
263	A	280	ILE	0	0.001	0.021	59.403	0.081	0.081	0.000	0.000	0.000	0.000
264	A	281	ASP	-1	-0.843	-0.928	58.003	-5.553	-5.553	0.000	0.000	0.000	0.000
265	A	282	VAL	0	-0.131	-0.076	54.569	-0.103	-0.103	0.000	0.000	0.000	0.000
266	A	283	PHE	0	0.098	0.066	52.302	0.028	0.028	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.808	0.896	52.042	5.941	5.941	0.000	0.000	0.000	0.000
268	A	285	PHE	0	-0.011	-0.003	46.363	0.124	0.124	0.000	0.000	0.000	0.000
269	A	286	ASN	0	-0.033	-0.022	48.521	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	287	SER	0	0.039	0.011	44.915	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	288	SER	0	0.013	0.024	44.313	-0.184	-0.184	0.000	0.000	0.000	0.000
272	A	289	LYS	1	1.037	0.996	39.915	7.376	7.376	0.000	0.000	0.000	0.000
273	A	290	LEU	0	0.017	0.036	36.105	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	291	ARG	1	0.827	0.884	30.063	10.017	10.017	0.000	0.000	0.000	0.000
275	A	292	VAL	0	0.075	0.040	35.755	-0.144	-0.144	0.000	0.000	0.000	0.000
276	A	293	ASN	0	-0.030	-0.029	38.418	0.119	0.119	0.000	0.000	0.000	0.000
277	A	294	LYS	1	0.986	0.982	32.069	9.819	9.819	0.000	0.000	0.000	0.000
278	A	295	LEU	0	-0.027	0.007	34.303	-0.195	-0.195	0.000	0.000	0.000	0.000
279	A	296	ILE	0	0.062	0.034	36.237	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	297	LEU	0	0.015	0.013	37.685	0.019	0.019	0.000	0.000	0.000	0.000
281	A	298	GLN	0	-0.037	-0.033	31.826	-0.284	-0.284	0.000	0.000	0.000	0.000
282	A	299	LEU	0	0.020	0.017	35.652	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	300	CYS	0	-0.028	-0.012	37.796	0.184	0.184	0.000	0.000	0.000	0.000
284	A	301	ILE	0	-0.009	-0.001	36.239	0.082	0.082	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.036	0.023	36.330	0.024	0.024	0.000	0.000	0.000	0.000
286	A	303	ASN	0	0.004	-0.015	37.083	0.067	0.067	0.000	0.000	0.000	0.000
287	A	304	HIS	0	-0.033	0.005	40.331	0.296	0.296	0.000	0.000	0.000	0.000
288	A	305	ASP	-1	-0.857	-0.940	38.038	-8.416	-8.416	0.000	0.000	0.000	0.000
289	A	306	LEU	0	-0.046	-0.013	36.115	0.038	0.038	0.000	0.000	0.000	0.000
290	A	307	PHE	0	0.010	0.017	40.000	0.134	0.134	0.000	0.000	0.000	0.000
291	A	308	MET	0	-0.036	-0.028	42.988	0.184	0.184	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.831	0.903	36.202	8.889	8.889	0.000	0.000	0.000	0.000
293	A	310	ARG	1	0.814	0.902	40.977	7.719	7.719	0.000	0.000	0.000	0.000
294	A	311	ARG	1	0.716	0.836	44.272	7.001	7.001	0.000	0.000	0.000	0.000
295	A	312	LYS	1	0.880	0.948	44.137	7.472	7.472	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.033	0.019	44.845	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	314	ASP	-1	-0.809	-0.885	40.923	-7.807	-7.807	0.000	0.000	0.000	0.000
298	A	315	SER	0	-0.024	-0.021	36.082	0.034	0.034	0.000	0.000	0.000	0.000
299	A	316	LEU	0	0.046	0.012	35.569	0.000	0.000	0.000	0.000	0.000	0.000
300	A	317	GLU	-1	-0.847	-0.906	31.490	-10.315	-10.315	0.000	0.000	0.000	0.000
301	A	318	VAL	0	0.019	0.007	34.814	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	319	GLN	0	-0.008	-0.001	37.606	0.055	0.055	0.000	0.000	0.000	0.000
303	A	320	GLN	0	0.029	0.002	35.930	0.293	0.293	0.000	0.000	0.000	0.000
304	A	321	MET	0	-0.041	0.002	34.315	-0.067	-0.067	0.000	0.000	0.000	0.000
305	A	322	LYS	1	0.849	0.896	37.388	7.688	7.688	0.000	0.000	0.000	0.000
306	A	323	ALA	0	-0.055	-0.009	40.161	0.204	0.204	0.000	0.000	0.000	0.000
307	A	324	GLN	0	0.082	0.026	34.116	-0.056	-0.056	0.000	0.000	0.000	0.000
308	A	325	ALA	0	0.002	0.011	39.372	0.069	0.069	0.000	0.000	0.000	0.000
309	A	326	ARG	1	0.930	0.959	41.254	6.928	6.928	0.000	0.000	0.000	0.000
310	A	327	GLU	-1	-0.945	-0.975	40.705	-7.796	-7.796	0.000	0.000	0.000	0.000
311	A	328	GLU	-1	-0.824	-0.912	38.483	-8.024	-8.024	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.811	0.912	41.750	7.241	7.241	0.000	0.000	0.000	0.000
313	A	330	ALA	0	0.010	0.004	44.356	0.160	0.160	0.000	0.000	0.000	0.000
314	A	331	ARG	1	0.778	0.867	39.172	7.943	7.943	0.000	0.000	0.000	0.000
315	A	332	LYS	1	1.003	1.007	41.891	7.494	7.494	0.000	0.000	0.000	0.000
316	A	333	GLN	0	-0.039	-0.009	45.221	0.053	0.053	0.000	0.000	0.000	0.000
317	A	334	MET	0	-0.009	-0.014	48.659	0.119	0.119	0.000	0.000	0.000	0.000
318	A	335	GLU	-1	-0.880	-0.934	43.326	-7.274	-7.274	0.000	0.000	0.000	0.000
319	A	336	ARG	1	0.947	0.980	48.111	6.365	6.365	0.000	0.000	0.000	0.000
320	A	337	GLN	0	-0.016	-0.008	49.647	0.039	0.039	0.000	0.000	0.000	0.000
321	A	338	ARG	1	0.876	0.935	51.572	6.226	6.226	0.000	0.000	0.000	0.000
322	A	339	LEU	0	-0.043	-0.029	48.090	-0.078	-0.078	0.000	0.000	0.000	0.000
323	A	340	ALA	-1	-0.922	-0.932	52.323	-5.615	-5.615	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLN)