FMO DATABASE

FMODB ID: NN4LQ

Calculation Name: 2O6S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6S

Chain ID: A

ChEMBL ID:

UniProt ID: Q4G1L3

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2338249.623529
FMO2-HF: Nuclear repulsion	2257617.890731
FMO2-HF: Total energy	-80631.732798
FMO2-MP2: Total energy	-80865.06324

3D Structure

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:24:CYS)

Summations of interaction energy for fragment #1(A:24: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.
-21.288	-10.829	17.271	-11.163	-16.564	0.031

Interaction energy analysis for fragmet #1(A:24:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.010

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	26	SER	0	0.053	0.029	3.817	-2.363	-0.570	-0.010	-0.915	-0.868	0.005
4	A	27	ARG	1	0.896	0.937	6.151	3.063	3.063	0.000	0.000	0.000	0.000
5	A	28	CYS	0	-0.122	-0.041	3.704	-6.150	-3.020	0.066	-1.125	-2.070	-0.003
8	A	32	GLY	0	0.021	0.018	3.787	1.316	3.305	-0.026	-0.866	-1.097	0.005
9	A	33	THR	0	-0.030	-0.019	4.783	0.189	0.301	-0.002	-0.011	-0.099	0.000
10	A	34	THR	0	0.007	0.005	4.011	0.106	0.476	-0.001	-0.083	-0.286	0.000
11	A	35	VAL	0	-0.004	-0.022	2.314	-4.537	-2.414	9.029	-4.511	-6.641	-0.016
12	A	36	GLU	-1	-0.822	-0.892	1.900	-10.207	-11.929	7.177	-2.569	-2.885	0.043
13	A	38	TYR	0	0.016	0.011	6.400	-1.477	-1.477	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.003	-0.005	9.127	-0.733	-0.733	0.000	0.000	0.000	0.000
15	A	40	GLN	0	-0.021	-0.014	5.968	0.353	0.353	0.000	0.000	0.000	0.000
16	A	41	GLY	0	-0.013	-0.010	11.580	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	42	ARG	1	0.834	0.922	7.656	0.006	0.006	0.000	0.000	0.000	0.000
18	A	43	THR	0	0.041	0.008	14.331	0.066	0.066	0.000	0.000	0.000	0.000
19	A	44	SER	0	-0.055	-0.031	14.586	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	45	VAL	0	0.028	0.020	10.634	0.031	0.031	0.000	0.000	0.000	0.000
21	A	46	PRO	0	-0.023	-0.008	7.303	-0.394	-0.394	0.000	0.000	0.000	0.000
22	A	47	THR	0	0.039	0.011	8.188	0.460	0.460	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.026	-0.003	4.659	-0.404	-0.384	-0.002	-0.010	-0.008	0.000
24	A	49	ILE	0	0.005	0.009	3.149	0.285	1.655	0.095	-0.553	-0.911	-0.004
25	A	50	PRO	0	0.012	0.010	2.959	-3.137	-2.002	0.947	-0.513	-1.570	0.001
26	A	51	ALA	0	0.090	0.055	5.782	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	52	GLN	0	-0.002	-0.009	8.665	0.312	0.312	0.000	0.000	0.000	0.000
28	A	53	THR	0	-0.050	-0.037	6.176	0.337	0.476	-0.002	-0.007	-0.129	0.000
29	A	54	THR	0	0.014	0.011	8.095	-0.490	-0.490	0.000	0.000	0.000	0.000
30	A	55	TYR	0	0.010	0.019	6.818	-0.825	-0.825	0.000	0.000	0.000	0.000
31	A	56	LEU	0	0.022	0.007	6.885	1.968	1.968	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.834	-0.920	6.724	1.851	1.851	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.013	-0.024	7.526	0.495	0.495	0.000	0.000	0.000	0.000
34	A	59	GLU	-1	-0.759	-0.862	10.186	0.904	0.904	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.044	-0.018	11.983	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	61	ASN	0	-0.060	-0.021	10.535	-0.603	-0.603	0.000	0.000	0.000	0.000
37	A	62	SER	0	-0.043	-0.029	14.881	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	63	LEU	0	0.012	0.015	14.016	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	64	LYS	1	0.975	0.984	18.136	-0.431	-0.431	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.009	-0.008	21.086	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.028	0.008	16.890	0.077	0.077	0.000	0.000	0.000	0.000
42	A	67	PRO	0	0.022	0.017	17.441	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	68	ASN	0	0.016	-0.015	19.461	0.091	0.091	0.000	0.000	0.000	0.000
44	A	69	GLY	0	0.045	0.023	19.138	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.061	-0.018	14.007	0.081	0.081	0.000	0.000	0.000	0.000
46	A	71	PHE	0	0.039	0.004	12.962	0.192	0.192	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.900	-0.964	14.732	1.379	1.379	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.894	-0.946	12.181	1.493	1.493	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.066	-0.024	8.929	0.207	0.207	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.039	0.002	12.452	0.004	0.004	0.000	0.000	0.000	0.000
51	A	76	SER	0	-0.056	-0.020	11.935	-0.368	-0.368	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.053	-0.010	10.193	0.069	0.069	0.000	0.000	0.000	0.000
53	A	78	THR	0	-0.040	-0.027	12.909	-0.417	-0.417	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.015	0.019	11.855	-0.267	-0.267	0.000	0.000	0.000	0.000
55	A	80	LEU	0	0.015	0.016	11.684	0.620	0.620	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.018	-0.022	10.539	-0.595	-0.595	0.000	0.000	0.000	0.000
57	A	82	LEU	0	0.006	-0.013	12.108	0.268	0.268	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.035	0.026	14.794	-0.242	-0.242	0.000	0.000	0.000	0.000
59	A	84	GLY	0	0.022	0.006	15.457	0.073	0.073	0.000	0.000	0.000	0.000
60	A	85	ASN	0	-0.074	-0.036	14.152	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.874	0.917	18.269	-0.397	-0.397	0.000	0.000	0.000	0.000
62	A	87	LEU	0	0.007	0.009	18.326	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	88	GLN	0	0.021	0.013	22.206	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.020	-0.011	25.061	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.012	0.003	21.487	0.067	0.067	0.000	0.000	0.000	0.000
66	A	91	PRO	0	0.009	0.023	21.769	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	92	ASN	0	0.038	-0.012	24.613	0.049	0.049	0.000	0.000	0.000	0.000
68	A	93	GLY	0	-0.015	-0.025	24.775	0.010	0.010	0.000	0.000	0.000	0.000
69	A	94	VAL	0	-0.007	0.008	19.338	0.061	0.061	0.000	0.000	0.000	0.000
70	A	95	PHE	0	0.096	0.033	18.474	0.127	0.127	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.043	-0.016	20.604	0.007	0.007	0.000	0.000	0.000	0.000
72	A	97	LYS	1	0.938	0.989	18.356	-1.124	-1.124	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.008	0.007	15.193	0.049	0.049	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.034	0.003	18.366	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.040	-0.006	17.230	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	101	LEU	0	-0.051	-0.011	15.577	0.037	0.037	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.082	-0.047	17.306	-0.175	-0.175	0.000	0.000	0.000	0.000
78	A	103	TYR	0	0.004	0.005	15.873	-0.188	-0.188	0.000	0.000	0.000	0.000
79	A	104	LEU	0	0.015	0.015	16.310	0.240	0.240	0.000	0.000	0.000	0.000
80	A	105	ASN	0	0.046	0.043	15.727	-0.350	-0.350	0.000	0.000	0.000	0.000
81	A	106	LEU	0	0.005	-0.010	16.953	0.122	0.122	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.047	-0.034	19.353	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	108	THR	0	-0.010	-0.012	19.719	0.036	0.036	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.049	-0.013	18.361	0.016	0.016	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.027	-0.025	22.336	-0.074	-0.074	0.000	0.000	0.000	0.000
86	A	111	LEU	0	0.021	0.020	22.782	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	112	GLN	0	0.041	0.015	26.602	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	113	SER	0	-0.027	-0.014	29.434	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	114	LEU	0	0.013	0.003	25.905	0.046	0.046	0.000	0.000	0.000	0.000
90	A	115	PRO	0	0.011	0.011	26.825	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	116	ASN	0	0.054	0.003	29.884	0.027	0.027	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.031	0.017	30.597	0.016	0.016	0.000	0.000	0.000	0.000
93	A	118	VAL	0	-0.061	-0.016	24.597	0.042	0.042	0.000	0.000	0.000	0.000
94	A	119	PHE	0	0.052	0.010	22.942	0.078	0.078	0.000	0.000	0.000	0.000
95	A	120	ASP	-1	-0.835	-0.908	26.120	0.626	0.626	0.000	0.000	0.000	0.000
96	A	121	LYS	1	0.915	0.954	24.607	-0.815	-0.815	0.000	0.000	0.000	0.000
97	A	122	LEU	0	0.001	0.016	21.086	0.032	0.032	0.000	0.000	0.000	0.000
98	A	123	THR	0	0.030	0.004	24.061	0.004	0.004	0.000	0.000	0.000	0.000
99	A	124	GLN	0	-0.029	-0.002	21.015	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.024	-0.006	20.334	0.026	0.026	0.000	0.000	0.000	0.000
101	A	126	LYS	1	0.856	0.926	21.724	-0.996	-0.996	0.000	0.000	0.000	0.000
102	A	127	GLU	-1	-0.920	-0.968	18.880	1.073	1.073	0.000	0.000	0.000	0.000
103	A	128	LEU	0	0.034	0.025	20.774	0.103	0.103	0.000	0.000	0.000	0.000
104	A	129	ALA	0	0.033	0.025	20.102	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	130	LEU	0	0.012	-0.013	21.607	0.059	0.059	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.023	-0.005	22.862	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.018	-0.028	23.979	0.063	0.063	0.000	0.000	0.000	0.000
108	A	133	ASN	0	-0.039	-0.004	22.895	0.032	0.032	0.000	0.000	0.000	0.000
109	A	134	GLN	0	-0.007	-0.012	26.623	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.003	0.008	27.366	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	136	GLN	0	0.026	0.004	30.965	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	137	SER	0	-0.065	-0.026	33.520	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.015	-0.009	30.542	0.031	0.031	0.000	0.000	0.000	0.000
114	A	139	PRO	0	0.004	0.006	31.368	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	140	ASP	-1	-0.834	-0.930	34.391	0.369	0.369	0.000	0.000	0.000	0.000
116	A	141	GLY	0	-0.011	-0.007	35.559	0.015	0.015	0.000	0.000	0.000	0.000
117	A	142	VAL	0	-0.056	-0.019	29.357	0.030	0.030	0.000	0.000	0.000	0.000
118	A	143	PHE	0	0.042	0.000	27.872	0.048	0.048	0.000	0.000	0.000	0.000
119	A	144	ASP	-1	-0.825	-0.901	30.961	0.452	0.452	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.841	0.907	29.707	-0.579	-0.579	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.012	0.009	25.807	0.024	0.024	0.000	0.000	0.000	0.000
122	A	147	THR	0	0.033	0.015	28.918	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.006	0.012	25.989	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.037	-0.009	24.611	0.018	0.018	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.908	0.950	25.428	-0.637	-0.637	0.000	0.000	0.000	0.000
126	A	151	ASP	-1	-0.830	-0.880	23.898	0.607	0.607	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.048	0.034	24.910	0.058	0.058	0.000	0.000	0.000	0.000
128	A	153	ARG	1	0.839	0.877	22.736	-0.739	-0.739	0.000	0.000	0.000	0.000
129	A	154	LEU	0	0.051	0.010	26.099	0.033	0.033	0.000	0.000	0.000	0.000
130	A	155	TYR	0	-0.008	0.009	24.868	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	156	GLN	0	0.032	0.025	27.614	0.058	0.058	0.000	0.000	0.000	0.000
132	A	157	ASN	0	-0.019	-0.002	27.471	0.035	0.035	0.000	0.000	0.000	0.000
133	A	158	GLN	0	-0.049	-0.037	31.040	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	159	LEU	0	0.012	0.025	31.902	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	160	LYS	1	0.903	0.949	35.622	-0.240	-0.240	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.016	-0.016	38.403	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.000	0.002	35.553	0.019	0.019	0.000	0.000	0.000	0.000
138	A	163	PRO	0	0.025	0.024	36.225	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	164	ASP	-1	-0.824	-0.920	39.139	0.274	0.274	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.016	-0.009	40.367	0.007	0.007	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.057	-0.013	34.057	0.018	0.018	0.000	0.000	0.000	0.000
142	A	167	PHE	0	0.012	-0.019	32.237	0.030	0.030	0.000	0.000	0.000	0.000
143	A	168	ASP	-1	-0.844	-0.906	35.640	0.337	0.337	0.000	0.000	0.000	0.000
144	A	169	ARG	1	0.848	0.925	34.843	-0.433	-0.433	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.022	-0.002	30.384	0.020	0.020	0.000	0.000	0.000	0.000
146	A	171	THR	0	0.009	-0.009	33.405	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	172	SER	0	-0.065	-0.036	29.965	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.055	-0.013	29.449	0.014	0.014	0.000	0.000	0.000	0.000
149	A	174	GLN	0	-0.031	-0.022	29.183	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	175	TYR	0	-0.057	-0.031	26.733	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	176	ILE	0	0.036	0.031	28.915	0.038	0.038	0.000	0.000	0.000	0.000
152	A	177	TRP	0	-0.013	-0.002	26.487	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	178	LEU	0	0.047	0.001	30.453	0.016	0.016	0.000	0.000	0.000	0.000
154	A	179	HIS	0	-0.077	-0.047	29.988	0.002	0.002	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.829	-0.910	32.225	0.294	0.294	0.000	0.000	0.000	0.000
156	A	181	ASN	0	0.028	0.016	31.798	0.022	0.022	0.000	0.000	0.000	0.000
157	A	182	PRO	0	0.004	0.021	35.406	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	183	TRP	0	-0.008	-0.018	34.731	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.826	-0.908	40.350	0.187	0.187	0.000	0.000	0.000	0.000
160	A	185	CYS	0	-0.086	-0.052	40.365	0.018	0.018	0.000	0.000	0.000	0.000
161	A	186	THR	0	0.042	0.027	45.986	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	187	CYS	0	-0.094	-0.021	48.071	0.006	0.006	0.000	0.000	0.000	0.000
163	A	188	PRO	0	0.047	-0.006	50.317	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.033	0.011	46.595	0.007	0.007	0.000	0.000	0.000	0.000
165	A	190	ILE	0	-0.005	0.006	42.267	0.013	0.013	0.000	0.000	0.000	0.000
166	A	191	ARG	1	0.845	0.902	44.713	-0.234	-0.234	0.000	0.000	0.000	0.000
167	A	192	TYR	0	-0.036	-0.007	38.645	0.003	0.003	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.049	0.023	37.577	0.004	0.004	0.000	0.000	0.000	0.000
169	A	194	SER	0	0.001	-0.013	41.327	0.004	0.004	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.822	-0.907	43.863	0.223	0.223	0.000	0.000	0.000	0.000
171	A	196	TRP	0	-0.042	-0.012	34.875	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	197	ILE	0	0.006	-0.014	38.262	0.003	0.003	0.000	0.000	0.000	0.000
173	A	198	ASN	0	-0.069	-0.058	40.500	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	199	LYS	1	0.847	0.939	42.760	-0.246	-0.246	0.000	0.000	0.000	0.000
175	A	200	HIS	1	0.880	0.947	37.597	-0.315	-0.315	0.000	0.000	0.000	0.000
176	A	201	SER	0	0.051	0.028	38.128	0.016	0.016	0.000	0.000	0.000	0.000
177	A	202	GLY	0	0.008	-0.003	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	203	VAL	0	-0.003	0.001	33.034	0.007	0.007	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.004	0.003	32.925	0.025	0.025	0.000	0.000	0.000	0.000
180	A	205	ARG	1	0.899	0.961	30.048	-0.371	-0.371	0.000	0.000	0.000	0.000
181	A	206	ASN	0	0.039	0.015	32.203	0.018	0.018	0.000	0.000	0.000	0.000
182	A	207	SER	0	0.066	0.030	29.481	0.014	0.014	0.000	0.000	0.000	0.000
183	A	208	ALA	0	-0.020	-0.004	28.892	0.012	0.012	0.000	0.000	0.000	0.000
184	A	209	GLY	0	0.020	0.018	29.043	0.000	0.000	0.000	0.000	0.000	0.000
185	A	210	SER	0	-0.013	-0.004	29.782	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	VAL	0	-0.005	-0.003	33.283	0.013	0.013	0.000	0.000	0.000	0.000
187	A	212	ALA	0	-0.014	-0.024	35.516	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	213	PRO	0	0.046	0.030	37.190	0.010	0.010	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.818	-0.874	39.201	0.197	0.197	0.000	0.000	0.000	0.000
190	A	215	SER	0	-0.064	-0.040	35.676	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	216	ALA	0	0.028	0.040	37.058	0.003	0.003	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.895	0.929	38.017	-0.208	-0.208	0.000	0.000	0.000	0.000
193	A	219	SER	0	-0.015	-0.016	41.810	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.019	0.018	42.806	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	221	SER	0	-0.003	-0.008	46.040	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	222	GLY	0	0.067	0.048	43.573	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	223	LYS	1	0.916	0.955	44.112	-0.146	-0.146	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.033	0.018	42.752	0.010	0.010	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.083	0.042	40.388	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	226	ARG	1	0.816	0.882	42.540	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	227	SER	0	-0.065	-0.039	44.358	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.037	-0.022	46.578	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	229	ILE	0	0.018	0.024	48.383	0.010	0.010	0.000	0.000	0.000	0.000
204	A	231	PRO	0	0.036	0.030	52.156	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:CYS)