FMO DATABASE

FMODB ID: V62J1

Calculation Name: 2QYF-D-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QYF

Chain ID: D

ChEMBL ID:

UniProt ID: Q15013

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2306318.690305
FMO2-HF: Nuclear repulsion	2225924.83156
FMO2-HF: Total energy	-80393.858745
FMO2-MP2: Total energy	-80622.791479

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(D:54:CYS)

Summations of interaction energy for fragment #1(D:54:CYS)

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.
-26.983	-19.098	11.533	-9.153	-10.268	-0.095

Interaction energy analysis for fragmet #1(D:54:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.895

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	D	56	VAL	0	0.037	0.024	3.556	3.618	5.762	0.351	-0.841	-1.654	-0.002
4	D	57	PRO	0	0.011	0.022	5.813	1.594	1.600	-0.001	-0.005	0.000	0.000
122	D	197	ALA	0	-0.033	-0.005	3.112	0.284	0.704	0.141	-0.140	-0.421	-0.002
123	D	198	ASP	-1	-0.921	-0.958	3.124	-40.093	-38.993	0.086	-0.645	-0.541	-0.006
124	D	199	ALA	0	-0.029	-0.009	3.826	-4.801	-4.567	0.001	-0.025	-0.211	0.000
125	D	200	PHE	0	-0.063	-0.052	4.589	4.768	4.812	-0.001	-0.008	-0.035	0.000
164	D	239	HIS	0	0.013	0.034	3.198	0.308	1.115	0.038	-0.314	-0.531	-0.002
165	D	240	LYS	1	0.823	0.911	3.815	29.054	30.178	0.002	-0.582	-0.545	-0.003
166	D	241	LEU	0	-0.023	-0.016	1.852	-46.408	-44.870	10.895	-6.568	-5.866	-0.079
167	D	242	THR	0	0.030	0.017	3.430	14.565	15.033	0.021	-0.025	-0.464	-0.001
5	D	58	VAL	0	-0.006	-0.014	9.497	0.853	0.853	0.000	0.000	0.000	0.000
6	D	59	VAL	0	-0.002	0.013	12.283	0.577	0.577	0.000	0.000	0.000	0.000
7	D	60	PHE	0	0.006	-0.013	15.676	0.192	0.192	0.000	0.000	0.000	0.000
8	D	61	PRO	0	-0.048	-0.026	18.602	0.196	0.196	0.000	0.000	0.000	0.000
9	D	62	GLY	0	0.025	0.006	21.847	0.710	0.710	0.000	0.000	0.000	0.000
10	D	63	PRO	0	-0.034	-0.014	22.363	-0.653	-0.653	0.000	0.000	0.000	0.000
11	D	64	VAL	0	0.010	-0.001	20.494	-0.051	-0.051	0.000	0.000	0.000	0.000
12	D	65	SER	0	-0.021	-0.021	23.779	0.137	0.137	0.000	0.000	0.000	0.000
13	D	66	GLN	0	0.029	0.002	23.421	-0.862	-0.862	0.000	0.000	0.000	0.000
14	D	67	GLU	-1	-0.827	-0.902	23.406	-12.465	-12.465	0.000	0.000	0.000	0.000
15	D	68	GLY	0	0.022	-0.006	22.286	-0.366	-0.366	0.000	0.000	0.000	0.000
16	D	69	CYS	0	-0.071	-0.040	19.045	-0.844	-0.844	0.000	0.000	0.000	0.000
17	D	70	CYS	0	0.044	0.051	18.781	-0.994	-0.994	0.000	0.000	0.000	0.000
18	D	71	GLN	0	-0.009	-0.024	19.683	-0.925	-0.925	0.000	0.000	0.000	0.000
19	D	72	PHE	0	-0.047	-0.041	15.310	-0.594	-0.594	0.000	0.000	0.000	0.000
20	D	73	THR	0	-0.004	-0.004	14.948	-1.670	-1.670	0.000	0.000	0.000	0.000
21	D	74	CYS	0	-0.021	-0.010	15.972	-0.604	-0.604	0.000	0.000	0.000	0.000
22	D	75	GLU	-1	-0.823	-0.908	16.898	-15.144	-15.144	0.000	0.000	0.000	0.000
23	D	76	LEU	0	-0.012	-0.004	9.265	-0.735	-0.735	0.000	0.000	0.000	0.000
24	D	77	LEU	0	0.005	0.006	12.814	-1.195	-1.195	0.000	0.000	0.000	0.000
25	D	78	LYS	1	0.790	0.876	14.934	13.795	13.795	0.000	0.000	0.000	0.000
26	D	79	HIS	0	-0.008	0.003	10.507	1.007	1.007	0.000	0.000	0.000	0.000
27	D	80	ILE	0	-0.004	-0.005	9.367	-0.460	-0.460	0.000	0.000	0.000	0.000
28	D	81	MET	0	-0.046	-0.010	12.063	-0.254	-0.254	0.000	0.000	0.000	0.000
29	D	82	TYR	0	0.012	0.021	15.592	0.407	0.407	0.000	0.000	0.000	0.000
30	D	83	GLN	0	0.012	0.007	10.965	1.471	1.471	0.000	0.000	0.000	0.000
31	D	84	ARG	1	0.807	0.882	9.335	27.349	27.349	0.000	0.000	0.000	0.000
32	D	85	GLN	0	0.003	-0.006	13.271	0.118	0.118	0.000	0.000	0.000	0.000
33	D	86	GLN	0	-0.020	-0.012	15.972	1.685	1.685	0.000	0.000	0.000	0.000
34	D	87	LEU	0	0.048	0.036	18.536	0.784	0.784	0.000	0.000	0.000	0.000
35	D	88	PRO	0	-0.005	0.008	19.938	-0.562	-0.562	0.000	0.000	0.000	0.000
36	D	89	LEU	0	-0.002	-0.006	21.623	0.060	0.060	0.000	0.000	0.000	0.000
37	D	90	PRO	0	0.000	-0.004	18.614	-0.353	-0.353	0.000	0.000	0.000	0.000
38	D	91	TYR	0	0.067	0.021	19.813	0.621	0.621	0.000	0.000	0.000	0.000
39	D	92	GLU	-1	-0.796	-0.915	21.776	-12.044	-12.044	0.000	0.000	0.000	0.000
40	D	93	GLN	0	-0.025	-0.015	22.373	0.474	0.474	0.000	0.000	0.000	0.000
41	D	94	LEU	0	-0.043	-0.019	23.263	0.366	0.366	0.000	0.000	0.000	0.000
42	D	95	LYS	1	0.759	0.886	26.398	11.498	11.498	0.000	0.000	0.000	0.000
43	D	96	HIS	-1	-0.944	-0.941	28.999	-9.527	-9.527	0.000	0.000	0.000	0.000
44	D	119	VAL	0	0.019	-0.010	37.037	0.011	0.011	0.000	0.000	0.000	0.000
45	D	120	SER	0	0.042	0.013	33.536	-0.104	-0.104	0.000	0.000	0.000	0.000
46	D	121	SER	0	0.071	0.043	32.726	-0.257	-0.257	0.000	0.000	0.000	0.000
47	D	122	ARG	1	1.000	1.000	32.965	7.738	7.738	0.000	0.000	0.000	0.000
48	D	123	LYS	1	0.953	0.975	31.468	9.625	9.625	0.000	0.000	0.000	0.000
49	D	124	CYS	0	0.025	0.015	28.032	-0.341	-0.341	0.000	0.000	0.000	0.000
50	D	125	GLN	0	0.019	0.013	28.727	-0.209	-0.209	0.000	0.000	0.000	0.000
51	D	126	GLN	0	-0.040	-0.027	30.073	-0.345	-0.345	0.000	0.000	0.000	0.000
52	D	127	ALA	0	0.005	0.007	26.558	-0.167	-0.167	0.000	0.000	0.000	0.000
53	D	128	LEU	0	0.023	0.013	23.631	-0.540	-0.540	0.000	0.000	0.000	0.000
54	D	129	ALA	0	0.044	0.026	25.817	-0.298	-0.298	0.000	0.000	0.000	0.000
55	D	130	GLU	-1	-0.891	-0.950	24.974	-12.348	-12.348	0.000	0.000	0.000	0.000
56	D	131	LEU	0	-0.027	-0.012	19.414	-0.336	-0.336	0.000	0.000	0.000	0.000
57	D	132	GLU	-1	-0.855	-0.931	23.201	-11.115	-11.115	0.000	0.000	0.000	0.000
58	D	133	SER	0	-0.031	-0.008	25.831	0.051	0.051	0.000	0.000	0.000	0.000
59	D	134	VAL	0	-0.032	-0.030	20.242	-0.033	-0.033	0.000	0.000	0.000	0.000
60	D	135	LEU	0	-0.037	-0.015	19.723	-0.297	-0.297	0.000	0.000	0.000	0.000
61	D	136	SER	0	0.063	0.045	22.940	0.087	0.087	0.000	0.000	0.000	0.000
62	D	137	HIS	1	0.845	0.901	25.741	11.256	11.256	0.000	0.000	0.000	0.000
63	D	138	LEU	0	-0.039	-0.015	19.160	-0.246	-0.246	0.000	0.000	0.000	0.000
64	D	139	GLU	-1	-0.892	-0.962	23.141	-11.883	-11.883	0.000	0.000	0.000	0.000
65	D	140	ASP	-1	-0.835	-0.897	25.669	-10.473	-10.473	0.000	0.000	0.000	0.000
66	D	141	PHE	0	-0.044	-0.027	21.759	0.093	0.093	0.000	0.000	0.000	0.000
67	D	142	PHE	0	-0.011	-0.033	18.611	-0.090	-0.090	0.000	0.000	0.000	0.000
68	D	143	ALA	0	0.004	0.014	24.773	0.156	0.156	0.000	0.000	0.000	0.000
69	D	144	ARG	1	0.852	0.956	28.162	10.532	10.532	0.000	0.000	0.000	0.000
70	D	145	THR	0	-0.032	-0.030	24.898	0.356	0.356	0.000	0.000	0.000	0.000
71	D	146	LEU	0	-0.003	0.009	23.959	-0.336	-0.336	0.000	0.000	0.000	0.000
72	D	147	VAL	0	0.027	0.020	18.738	0.043	0.043	0.000	0.000	0.000	0.000
73	D	148	PRO	0	-0.026	0.007	18.833	-0.636	-0.636	0.000	0.000	0.000	0.000
74	D	149	ARG	1	0.859	0.890	11.910	22.229	22.229	0.000	0.000	0.000	0.000
75	D	150	VAL	0	0.014	0.009	14.145	1.340	1.340	0.000	0.000	0.000	0.000
76	D	151	LEU	0	-0.042	-0.015	10.780	-2.137	-2.137	0.000	0.000	0.000	0.000
77	D	152	ILE	0	0.021	0.011	11.577	2.136	2.136	0.000	0.000	0.000	0.000
78	D	153	LEU	0	-0.011	-0.013	11.284	-2.578	-2.578	0.000	0.000	0.000	0.000
79	D	154	LEU	0	0.028	0.019	11.504	1.733	1.733	0.000	0.000	0.000	0.000
80	D	155	GLY	0	0.065	0.014	13.997	-0.812	-0.812	0.000	0.000	0.000	0.000
81	D	156	GLY	0	-0.036	-0.016	16.323	-0.597	-0.597	0.000	0.000	0.000	0.000
82	D	157	ASN	0	0.005	-0.012	17.590	0.725	0.725	0.000	0.000	0.000	0.000
83	D	158	ALA	0	0.071	0.022	16.816	-0.904	-0.904	0.000	0.000	0.000	0.000
84	D	159	LEU	0	0.008	0.021	16.320	-0.836	-0.836	0.000	0.000	0.000	0.000
85	D	160	SER	0	-0.063	-0.037	15.479	-0.419	-0.419	0.000	0.000	0.000	0.000
86	D	161	PRO	0	0.025	0.045	11.830	1.079	1.079	0.000	0.000	0.000	0.000
87	D	162	LYS	1	0.878	0.942	13.572	21.707	21.707	0.000	0.000	0.000	0.000
88	D	163	GLU	-1	-0.834	-0.885	8.797	-31.535	-31.535	0.000	0.000	0.000	0.000
89	D	164	PHE	0	-0.023	-0.009	8.170	2.082	2.082	0.000	0.000	0.000	0.000
90	D	165	TYR	0	0.037	-0.006	6.311	-7.737	-7.737	0.000	0.000	0.000	0.000
91	D	166	GLU	-1	-0.819	-0.889	7.393	-23.699	-23.699	0.000	0.000	0.000	0.000
92	D	167	LEU	0	-0.003	0.006	8.536	-2.795	-2.795	0.000	0.000	0.000	0.000
93	D	168	ASP	-1	-0.832	-0.889	11.154	-20.247	-20.247	0.000	0.000	0.000	0.000
94	D	169	LEU	0	0.014	-0.010	13.056	-0.206	-0.206	0.000	0.000	0.000	0.000
95	D	170	SER	0	-0.037	-0.044	16.055	1.526	1.526	0.000	0.000	0.000	0.000
96	D	171	LEU	0	-0.022	-0.008	15.781	1.042	1.042	0.000	0.000	0.000	0.000
97	D	172	LEU	0	-0.012	-0.012	17.062	0.388	0.388	0.000	0.000	0.000	0.000
98	D	173	ALA	0	0.018	-0.011	20.409	0.355	0.355	0.000	0.000	0.000	0.000
99	D	174	PRO	0	0.030	0.029	24.244	0.016	0.016	0.000	0.000	0.000	0.000
100	D	175	TYR	0	-0.044	-0.036	26.296	0.474	0.474	0.000	0.000	0.000	0.000
101	D	176	SER	0	-0.012	-0.025	28.533	0.461	0.461	0.000	0.000	0.000	0.000
102	D	177	VAL	0	0.013	0.016	29.031	-0.312	-0.312	0.000	0.000	0.000	0.000
103	D	178	ASP	-1	-0.796	-0.862	25.716	-11.010	-11.010	0.000	0.000	0.000	0.000
104	D	179	GLN	0	0.046	0.041	26.043	-0.616	-0.616	0.000	0.000	0.000	0.000
105	D	180	SER	0	0.092	0.043	25.423	-0.585	-0.585	0.000	0.000	0.000	0.000
106	D	181	LEU	0	0.011	0.001	25.704	0.277	0.277	0.000	0.000	0.000	0.000
107	D	182	SER	0	-0.017	-0.015	24.688	-0.506	-0.506	0.000	0.000	0.000	0.000
108	D	183	THR	0	0.048	0.005	20.641	-0.638	-0.638	0.000	0.000	0.000	0.000
109	D	184	ALA	0	0.018	0.016	20.441	-0.683	-0.683	0.000	0.000	0.000	0.000
110	D	185	ALA	0	-0.051	-0.027	20.319	-0.434	-0.434	0.000	0.000	0.000	0.000
111	D	186	CYS	0	-0.054	-0.013	18.161	-0.622	-0.622	0.000	0.000	0.000	0.000
112	D	187	LEU	0	0.060	0.024	16.243	-1.227	-1.227	0.000	0.000	0.000	0.000
113	D	188	ARG	1	0.951	0.981	15.254	12.275	12.275	0.000	0.000	0.000	0.000
114	D	189	ARG	1	0.902	0.961	14.087	15.669	15.669	0.000	0.000	0.000	0.000
115	D	190	LEU	0	0.014	0.016	11.686	-1.162	-1.162	0.000	0.000	0.000	0.000
116	D	191	PHE	0	0.044	0.007	10.454	-2.022	-2.022	0.000	0.000	0.000	0.000
117	D	192	ARG	1	0.949	0.976	10.392	16.436	16.436	0.000	0.000	0.000	0.000
118	D	193	ALA	0	-0.015	-0.005	9.089	-0.560	-0.560	0.000	0.000	0.000	0.000
119	D	194	ILE	0	-0.001	-0.010	5.884	-2.341	-2.341	0.000	0.000	0.000	0.000
120	D	195	PHE	0	-0.022	-0.004	5.717	-3.042	-3.042	0.000	0.000	0.000	0.000
121	D	196	MET	0	-0.043	-0.033	7.793	0.131	0.131	0.000	0.000	0.000	0.000
126	D	201	SER	0	0.042	0.052	6.509	2.725	2.725	0.000	0.000	0.000	0.000
127	D	202	GLU	-1	-0.873	-0.928	7.919	-33.906	-33.906	0.000	0.000	0.000	0.000
128	D	203	LEU	0	0.041	0.015	10.750	1.443	1.443	0.000	0.000	0.000	0.000
129	D	204	GLN	0	-0.087	-0.034	14.060	1.581	1.581	0.000	0.000	0.000	0.000
130	D	205	ALA	0	0.053	0.031	14.583	-1.195	-1.195	0.000	0.000	0.000	0.000
131	D	206	PRO	0	-0.007	0.016	14.303	0.589	0.589	0.000	0.000	0.000	0.000
132	D	207	PRO	0	0.018	0.002	16.507	0.997	0.997	0.000	0.000	0.000	0.000
133	D	208	LEU	0	-0.006	0.016	18.480	-0.724	-0.724	0.000	0.000	0.000	0.000
134	D	209	MET	0	-0.074	-0.040	14.163	0.188	0.188	0.000	0.000	0.000	0.000
135	D	210	GLY	0	0.032	0.020	19.513	0.607	0.607	0.000	0.000	0.000	0.000
136	D	211	THR	0	0.003	-0.021	15.380	-1.161	-1.161	0.000	0.000	0.000	0.000
137	D	212	VAL	0	-0.034	-0.007	16.922	1.069	1.069	0.000	0.000	0.000	0.000
138	D	213	VAL	0	0.040	0.021	16.207	-1.302	-1.302	0.000	0.000	0.000	0.000
139	D	214	MET	0	-0.051	-0.026	16.399	1.147	1.147	0.000	0.000	0.000	0.000
140	D	215	ALA	0	0.039	0.028	16.644	-1.206	-1.206	0.000	0.000	0.000	0.000
141	D	216	GLN	0	0.007	-0.002	17.849	0.249	0.249	0.000	0.000	0.000	0.000
142	D	217	GLY	0	0.075	0.023	20.279	-0.021	-0.021	0.000	0.000	0.000	0.000
143	D	218	HIS	0	0.029	0.017	23.934	0.063	0.063	0.000	0.000	0.000	0.000
144	D	219	ARG	1	0.898	0.931	27.178	10.658	10.658	0.000	0.000	0.000	0.000
145	D	220	ASN	0	-0.023	-0.011	29.148	0.136	0.136	0.000	0.000	0.000	0.000
146	D	221	CYS	0	-0.072	-0.018	28.276	0.233	0.233	0.000	0.000	0.000	0.000
147	D	222	GLY	0	0.023	0.009	31.059	0.086	0.086	0.000	0.000	0.000	0.000
148	D	223	GLU	-1	-0.843	-0.923	26.815	-11.143	-11.143	0.000	0.000	0.000	0.000
149	D	224	ASP	-1	-0.943	-0.971	30.224	-9.627	-9.627	0.000	0.000	0.000	0.000
150	D	225	TRP	0	0.005	0.013	24.538	-0.068	-0.068	0.000	0.000	0.000	0.000
151	D	226	PHE	0	-0.039	-0.048	21.005	-0.343	-0.343	0.000	0.000	0.000	0.000
152	D	227	ARG	1	0.971	0.982	25.487	11.497	11.497	0.000	0.000	0.000	0.000
153	D	228	PRO	0	0.044	0.023	24.916	-0.649	-0.649	0.000	0.000	0.000	0.000
154	D	229	LYS	1	0.830	0.920	21.829	13.545	13.545	0.000	0.000	0.000	0.000
155	D	230	LEU	0	0.049	0.015	23.172	-0.562	-0.562	0.000	0.000	0.000	0.000
156	D	231	ASN	0	0.010	0.000	24.090	-0.274	-0.274	0.000	0.000	0.000	0.000
157	D	232	TYR	0	-0.018	-0.025	15.512	-0.309	-0.309	0.000	0.000	0.000	0.000
158	D	233	ARG	1	0.888	0.944	17.485	14.572	14.572	0.000	0.000	0.000	0.000
159	D	234	VAL	0	0.028	0.025	11.244	0.261	0.261	0.000	0.000	0.000	0.000
160	D	235	PRO	0	0.000	0.011	11.838	-0.014	-0.014	0.000	0.000	0.000	0.000
161	D	236	SER	0	0.016	0.006	10.876	-2.363	-2.363	0.000	0.000	0.000	0.000
162	D	237	ARG	1	0.929	0.954	10.291	19.225	19.225	0.000	0.000	0.000	0.000
163	D	238	GLY	0	0.053	0.024	8.969	0.860	0.860	0.000	0.000	0.000	0.000
168	D	243	VAL	0	-0.008	-0.010	5.657	-2.646	-2.646	0.000	0.000	0.000	0.000
169	D	244	THR	0	0.030	0.006	7.934	2.467	2.467	0.000	0.000	0.000	0.000
170	D	245	LEU	0	-0.028	-0.014	10.887	0.649	0.649	0.000	0.000	0.000	0.000
171	D	246	SER	0	0.011	-0.003	14.025	0.868	0.868	0.000	0.000	0.000	0.000
172	D	247	CYS	0	-0.051	0.002	16.924	0.061	0.061	0.000	0.000	0.000	0.000
173	D	248	GLY	0	0.025	0.018	18.968	0.742	0.742	0.000	0.000	0.000	0.000
174	D	249	ARG	1	0.895	0.942	20.496	12.939	12.939	0.000	0.000	0.000	0.000
175	D	250	PRO	0	0.011	0.020	21.919	-0.487	-0.487	0.000	0.000	0.000	0.000
176	D	251	SER	0	-0.012	-0.026	23.018	0.469	0.469	0.000	0.000	0.000	0.000
177	D	252	ILE	0	-0.008	0.015	21.809	0.540	0.540	0.000	0.000	0.000	0.000
178	D	253	ARG	1	0.964	0.987	25.056	10.152	10.152	0.000	0.000	0.000	0.000
179	D	254	THR	0	0.035	0.005	25.028	-0.272	-0.272	0.000	0.000	0.000	0.000
180	D	255	THR	0	-0.015	-0.009	24.680	-0.434	-0.434	0.000	0.000	0.000	0.000
181	D	256	ALA	0	-0.030	-0.012	24.433	0.156	0.156	0.000	0.000	0.000	0.000
182	D	257	TRP	0	-0.004	-0.018	20.940	0.181	0.181	0.000	0.000	0.000	0.000
183	D	258	GLU	-1	-0.881	-0.928	23.763	-11.296	-11.296	0.000	0.000	0.000	0.000
184	D	259	ASP	-1	-0.862	-0.928	26.087	-10.549	-10.549	0.000	0.000	0.000	0.000
185	D	260	TYR	0	-0.050	-0.018	22.762	0.117	0.117	0.000	0.000	0.000	0.000
186	D	261	ILE	0	-0.019	-0.002	23.141	-0.342	-0.342	0.000	0.000	0.000	0.000
187	D	262	TRP	0	0.009	-0.003	14.505	-0.147	-0.147	0.000	0.000	0.000	0.000
188	D	263	PHE	0	0.011	0.005	21.132	0.741	0.741	0.000	0.000	0.000	0.000
189	D	264	GLN	0	-0.014	-0.026	20.411	-0.776	-0.776	0.000	0.000	0.000	0.000
190	D	265	ALA	0	0.055	0.041	21.198	0.696	0.696	0.000	0.000	0.000	0.000
191	D	266	PRO	0	-0.082	-0.030	23.099	-0.138	-0.138	0.000	0.000	0.000	0.000
192	D	267	VAL	0	-0.018	-0.009	24.873	0.396	0.396	0.000	0.000	0.000	0.000
193	D	268	THR	0	-0.052	-0.026	20.723	-0.674	-0.674	0.000	0.000	0.000	0.000
194	D	269	PHE	0	0.058	0.038	19.333	0.293	0.293	0.000	0.000	0.000	0.000
195	D	270	LYS	1	0.943	0.963	21.084	11.660	11.660	0.000	0.000	0.000	0.000
196	D	271	GLY	0	0.031	0.023	20.437	0.249	0.249	0.000	0.000	0.000	0.000
197	D	272	PHE	0	-0.090	-0.069	21.319	0.575	0.575	0.000	0.000	0.000	0.000
198	D	273	ARG	0	-0.068	-0.050	18.549	3.363	3.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:54:CYS)