FMO DATABASE

FMODB ID: QLQNY

Calculation Name: 5K0Y-f-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5K0Y

Chain ID: f

ChEMBL ID:

UniProt ID: O75821

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2447328.942668
FMO2-HF: Nuclear repulsion	2365343.955469
FMO2-HF: Total energy	-81984.987199
FMO2-MP2: Total energy	-82223.416894

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-10.627	-6.708	0.626	-1.752	-2.792	-0.01

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.885

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	4	ALA	0	0.018	0.011	3.552	-1.699	0.163	-0.001	-0.897	-0.964	-0.003
4	A	5	LEU	0	0.020	0.010	2.548	-3.642	-3.077	0.551	-0.342	-0.774	-0.004
5	A	6	ASP	-1	-0.835	-0.912	5.397	-28.762	-28.719	-0.001	-0.001	-0.040	0.000
7	A	8	LEU	0	-0.046	-0.020	3.464	-1.610	-1.184	0.019	-0.154	-0.290	-0.001
58	A	59	LEU	0	0.036	0.019	3.469	-1.438	-1.201	0.008	-0.063	-0.182	0.000
62	A	63	ARG	1	0.928	0.943	3.478	52.390	53.176	0.050	-0.295	-0.542	-0.002
6	A	7	VAL	0	-0.006	-0.007	8.599	0.979	0.979	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.068	-0.032	5.817	-1.297	-1.297	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.049	-0.006	7.877	3.345	3.345	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.902	0.935	10.775	20.487	20.487	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.853	-0.933	13.862	-14.630	-14.630	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.883	-0.945	16.468	-17.593	-17.593	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.750	-0.881	13.231	-20.912	-20.912	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.008	0.001	15.795	0.471	0.471	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.039	0.012	18.055	0.692	0.692	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.893	0.970	18.191	15.614	15.614	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.022	-0.011	14.357	0.314	0.314	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.003	0.020	20.145	0.492	0.492	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.010	0.008	23.308	0.491	0.491	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.002	0.003	22.776	0.404	0.404	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.001	0.009	24.849	0.063	0.063	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.081	-0.063	20.629	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.042	0.011	22.106	-0.459	-0.459	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.039	-0.013	23.073	0.096	0.096	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.075	0.037	26.138	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.008	0.002	26.642	0.410	0.410	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.031	-0.045	29.779	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.024	0.005	31.267	0.435	0.435	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.017	0.005	30.294	-0.304	-0.304	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.876	-0.949	25.999	-11.685	-11.685	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.020	0.008	27.299	0.162	0.162	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.014	-0.015	22.575	-0.443	-0.443	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.005	0.014	20.197	-0.963	-0.963	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.869	-0.929	21.827	-12.152	-12.152	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.004	-0.012	18.897	0.274	0.274	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.030	-0.016	16.046	-1.507	-1.507	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.008	0.018	18.663	-0.394	-0.394	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.039	-0.014	19.192	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.931	0.956	21.191	12.432	12.432	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.949	0.986	25.039	9.295	9.295	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.944	0.984	28.280	9.466	9.466	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.021	-0.008	30.580	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.901	-0.950	34.301	-8.198	-8.198	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.035	-0.010	33.283	0.100	0.100	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.012	0.004	28.677	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.009	0.003	25.689	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.002	0.010	22.311	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.041	0.029	19.333	-0.241	-0.241	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.003	-0.004	16.168	-0.574	-0.574	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.058	0.035	15.464	-0.850	-0.850	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.904	0.944	9.951	23.599	23.599	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.870	0.924	11.221	17.316	17.316	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.004	-0.008	13.066	-0.447	-0.447	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.008	-0.004	6.686	1.493	1.493	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.851	-0.921	7.729	-28.601	-28.601	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.883	0.948	8.700	18.284	18.284	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.020	0.018	11.220	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.067	-0.039	6.850	-2.578	-2.578	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.021	0.011	8.284	0.436	0.436	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.006	0.000	8.955	0.911	0.911	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.022	0.004	8.292	0.349	0.349	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.002	0.004	11.661	1.768	1.768	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.031	-0.009	9.348	1.168	1.168	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.003	-0.006	10.737	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.026	0.003	12.388	1.251	1.251	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.919	-0.960	14.964	-20.485	-20.485	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.043	-0.010	17.725	0.944	0.944	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.004	0.008	18.494	-0.493	-0.493	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.044	0.025	19.535	0.065	0.065	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.844	-0.907	20.508	-14.718	-14.718	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.013	0.002	17.133	-0.486	-0.486	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.002	0.002	20.535	0.684	0.684	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.040	-0.014	19.963	-0.359	-0.359	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.019	-0.020	22.581	0.670	0.670	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.013	-0.001	24.714	-0.382	-0.382	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.041	-0.031	27.161	0.388	0.388	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.934	0.969	27.338	10.885	10.885	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.035	0.001	29.979	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.022	-0.022	28.293	0.012	0.012	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.031	0.019	26.383	-0.317	-0.317	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.007	0.005	26.688	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.845	0.931	28.099	10.455	10.455	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.007	0.008	23.534	-0.228	-0.228	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.035	0.009	23.236	-0.461	-0.461	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.001	0.014	24.497	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.895	0.950	24.196	10.957	10.957	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.045	0.016	16.318	-0.285	-0.285	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.015	-0.005	21.243	-0.457	-0.457	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.039	-0.018	23.669	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.044	-0.013	20.363	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.041	-0.028	16.945	-0.685	-0.685	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.042	0.025	19.376	-0.358	-0.358	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.031	-0.010	20.182	0.063	0.063	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.009	-0.018	22.032	0.739	0.739	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.033	-0.018	24.942	-0.202	-0.202	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.037	-0.013	26.581	0.507	0.507	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.040	0.019	27.975	-0.237	-0.237	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.028	-0.004	30.126	0.365	0.365	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.931	0.948	32.319	7.898	7.898	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.051	0.020	29.014	0.108	0.108	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.006	-0.005	32.607	0.141	0.141	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.031	-0.020	35.051	-0.132	-0.132	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.002	0.024	35.046	0.253	0.253	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.086	-0.033	32.094	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.028	0.017	26.858	-0.266	-0.266	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.012	0.003	31.315	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.046	-0.032	34.722	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.046	0.018	36.372	-0.165	-0.165	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.023	0.000	39.305	0.072	0.072	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.007	-0.007	37.662	0.270	0.270	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.030	-0.013	40.625	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.015	-0.012	35.497	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.008	0.007	31.143	0.050	0.050	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.858	0.909	28.667	10.080	10.080	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.898	-0.948	27.504	-10.515	-10.515	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.077	-0.023	23.322	-0.392	-0.392	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.958	0.979	15.125	18.267	18.267	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.063	-0.030	15.442	-0.446	-0.446	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.006	0.014	19.869	0.409	0.409	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.002	-0.003	17.287	-0.782	-0.782	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.006	0.007	19.990	0.652	0.652	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.061	-0.041	21.545	-0.354	-0.354	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.788	-0.909	23.678	-11.266	-11.266	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.027	0.023	24.081	0.427	0.427	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.796	0.887	26.716	10.220	10.220	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.033	-0.001	29.364	0.380	0.380	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.722	-0.849	26.332	-11.261	-11.261	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.055	0.017	28.435	-0.410	-0.410	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.027	-0.012	30.466	0.193	0.193	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.003	0.003	27.087	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.015	0.014	24.815	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.026	-0.028	27.451	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.652	-0.819	30.606	-9.546	-9.546	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.022	0.008	25.604	0.070	0.070	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.086	-0.050	27.766	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.039	-0.026	28.666	0.184	0.184	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.021	-0.009	28.585	0.259	0.259	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.063	-0.024	26.315	0.038	0.038	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.033	0.029	23.940	-0.422	-0.422	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.005	0.018	19.107	0.128	0.128	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.002	-0.014	20.787	0.054	0.054	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.014	0.025	14.911	-0.302	-0.302	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.014	-0.006	18.168	0.799	0.799	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.036	-0.005	18.401	-0.582	-0.582	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.055	-0.033	20.227	0.867	0.867	0.000	0.000	0.000	0.000
148	A	149	ASN	0	0.061	0.020	21.769	-0.708	-0.708	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.008	0.000	24.550	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.779	-0.877	26.700	-10.147	-10.147	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.054	-0.033	25.173	0.309	0.309	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.024	-0.006	26.724	-0.126	-0.126	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.058	0.006	22.545	-0.247	-0.247	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.917	0.961	24.255	9.943	9.943	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.048	0.008	24.785	0.270	0.270	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.004	0.014	19.935	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.888	-0.941	18.099	-15.024	-15.024	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.060	-0.046	11.966	-0.918	-0.918	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.054	0.028	16.094	0.373	0.373	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.032	-0.030	14.438	-1.047	-1.047	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.029	-0.007	15.715	0.848	0.848	0.000	0.000	0.000	0.000
162	A	163	CYS	0	-0.043	-0.022	18.358	-0.343	-0.343	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.107	0.063	20.996	0.535	0.535	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.070	-0.069	22.141	0.192	0.192	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.804	0.922	24.154	11.391	11.391	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.013	-0.008	28.002	0.240	0.240	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.034	0.004	27.716	-0.375	-0.375	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.094	0.046	26.143	-0.317	-0.317	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.028	-0.023	23.581	-0.410	-0.410	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.021	-0.006	22.268	-0.651	-0.651	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.026	0.004	22.088	-0.474	-0.474	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.005	0.012	19.045	-0.394	-0.394	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.003	0.003	16.201	-0.972	-0.972	0.000	0.000	0.000	0.000
174	A	175	TRP	0	0.013	0.004	17.011	-1.110	-1.110	0.000	0.000	0.000	0.000
175	A	176	TRP	0	-0.010	-0.006	16.886	-0.936	-0.936	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.054	-0.024	14.143	-1.022	-1.022	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.005	0.000	13.223	-1.579	-1.579	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.010	0.007	13.567	-1.104	-1.104	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.832	0.913	11.795	22.441	22.441	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.851	-0.924	8.174	-33.803	-33.803	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.010	-0.019	10.018	-2.053	-2.053	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.009	-0.001	11.935	-0.336	-0.336	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.726	0.866	8.922	31.133	31.133	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.008	-0.006	6.105	-0.503	-0.503	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.870	0.931	9.023	21.707	21.707	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.024	0.010	12.407	1.294	1.294	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.028	-0.009	15.600	0.538	0.538	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.036	0.018	14.335	0.774	0.774	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.002	-0.003	12.611	0.171	0.171	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.950	0.965	10.967	19.755	19.755	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.836	-0.921	6.135	-42.326	-42.326	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.031	-0.015	9.403	1.824	1.824	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.015	-0.012	12.541	-0.784	-0.784	0.000	0.000	0.000	0.000
194	A	195	TRP	0	0.040	0.013	14.338	0.238	0.238	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.879	-0.944	17.438	-16.300	-16.300	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.049	-0.002	20.777	0.863	0.863	0.000	0.000	0.000	0.000
197	A	198	MET	0	0.031	0.026	21.216	-0.597	-0.597	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.027	-0.019	21.327	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.816	-0.933	23.083	-11.622	-11.622	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.034	-0.003	24.551	0.481	0.481	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.015	-0.022	20.585	0.248	0.248	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.018	0.004	23.688	0.332	0.332	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.022	-0.011	26.845	-0.163	-0.163	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.754	0.849	30.192	8.285	8.285	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.849	-0.915	33.050	-9.177	-9.177	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.052	-0.040	34.859	0.060	0.060	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.819	-0.882	37.893	-8.363	-8.363	0.000	0.000	0.000	0.000
208	A	209	GLU	-2	-1.921	-1.938	40.033	-14.669	-14.669	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)