FMO DATABASE

FMODB ID: 2N48R

Calculation Name: 3MDN-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3MDN

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5LRU5

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	220
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2693501.002456
FMO2-HF: Nuclear repulsion	2606995.371587
FMO2-HF: Total energy	-86505.630869
FMO2-MP2: Total energy	-86758.922775

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:2:CYS)

Summations of interaction energy for fragment #1(A:2: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.
-8.005	-6.902	14.975	-6.185	-9.891	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.037

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	TRP	0	0.027	0.021	3.686	-1.197	0.585	-0.013	-0.788	-0.981	0.001
4	A	5	ALA	0	-0.015	-0.021	5.757	0.459	0.459	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.016	0.013	9.532	0.046	0.046	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.037	-0.037	12.158	0.005	0.005	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.004	-0.001	15.921	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.026	-0.001	19.154	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.019	-0.002	22.590	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.035	-0.022	22.745	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.007	0.029	18.169	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.010	-0.009	20.955	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.009	0.006	15.927	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.787	-0.896	16.082	-0.289	-0.289	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.908	-0.937	16.979	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.141	-0.065	12.874	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.058	-0.026	11.539	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	43	GLY	0	-0.008	-0.011	7.342	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	44	PHE	0	0.005	-0.027	7.358	-0.257	-0.257	0.000	0.000	0.000	0.000
20	A	45	GLY	0	0.065	0.033	8.946	0.134	0.134	0.000	0.000	0.000	0.000
21	A	46	VAL	0	-0.043	-0.031	9.728	-0.201	-0.201	0.000	0.000	0.000	0.000
22	A	47	ALA	0	-0.018	0.009	12.170	0.085	0.085	0.000	0.000	0.000	0.000
23	A	48	TRP	0	-0.006	-0.013	14.250	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.031	0.030	17.160	0.023	0.023	0.000	0.000	0.000	0.000
25	A	50	ASP	-1	-0.917	-0.962	20.553	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	51	ALA	0	0.004	0.009	23.748	0.006	0.006	0.000	0.000	0.000	0.000
27	A	52	ARG	1	0.890	0.950	24.734	0.043	0.043	0.000	0.000	0.000	0.000
28	A	53	PRO	0	0.001	0.001	24.369	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.928	-0.970	22.003	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	55	PRO	0	-0.011	0.014	17.318	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	56	GLY	0	-0.014	-0.003	19.408	0.022	0.022	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.024	-0.032	12.818	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	58	TYR	0	-0.070	-0.057	14.328	0.024	0.024	0.000	0.000	0.000	0.000
34	A	59	ARG	1	0.904	0.943	11.763	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	60	ASP	-1	-0.859	-0.931	12.307	0.058	0.058	0.000	0.000	0.000	0.000
36	A	61	VAL	0	-0.025	-0.002	11.707	0.041	0.041	0.000	0.000	0.000	0.000
37	A	62	TYR	0	-0.031	-0.003	12.568	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	63	PRO	0	-0.010	0.007	10.629	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.084	0.029	10.088	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	65	TRP	0	-0.057	-0.037	7.399	0.042	0.042	0.000	0.000	0.000	0.000
41	A	66	SER	0	-0.054	-0.045	13.921	0.016	0.016	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.734	-0.816	15.395	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	68	PRO	0	-0.027	-0.026	17.123	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	69	ASN	0	0.019	0.003	19.771	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	70	LEU	0	0.031	0.037	13.207	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	71	ARG	1	0.929	0.970	17.265	0.213	0.213	0.000	0.000	0.000	0.000
47	A	72	ALA	0	-0.012	-0.012	18.559	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	73	VAL	0	0.033	0.006	18.187	0.002	0.002	0.000	0.000	0.000	0.000
49	A	74	ALA	0	-0.009	-0.011	16.468	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	75	HIS	1	0.819	0.898	18.469	0.163	0.163	0.000	0.000	0.000	0.000
51	A	76	HIS	0	-0.058	-0.030	21.612	0.011	0.011	0.000	0.000	0.000	0.000
52	A	77	VAL	0	-0.012	0.010	20.544	0.014	0.014	0.000	0.000	0.000	0.000
53	A	78	ARG	1	0.915	0.956	21.204	0.104	0.104	0.000	0.000	0.000	0.000
54	A	79	SER	0	0.002	-0.021	19.252	0.006	0.006	0.000	0.000	0.000	0.000
55	A	80	GLY	0	0.031	0.022	20.564	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.025	0.001	16.730	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	82	PHE	0	0.000	0.006	13.810	0.023	0.023	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.004	-0.005	10.400	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.032	-0.018	9.444	0.119	0.119	0.000	0.000	0.000	0.000
60	A	85	HIS	0	0.053	0.007	2.187	-1.735	-4.423	7.143	-1.595	-2.859	-0.004
61	A	86	VAL	0	-0.001	0.008	2.449	-2.783	-2.114	3.298	-1.755	-2.212	-0.013
62	A	99	CYM	-1	-0.899	-0.945	7.857	0.811	0.811	0.000	0.000	0.000	0.000
63	A	100	HIS	0	-0.105	-0.021	6.040	-0.294	-0.294	0.000	0.000	0.000	0.000
64	A	101	PRO	0	0.028	-0.012	7.993	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	102	PHE	0	-0.001	-0.018	8.941	0.054	0.054	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.035	0.003	12.737	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	104	ALA	0	-0.025	-0.005	16.134	0.026	0.026	0.000	0.000	0.000	0.000
68	A	105	ARG	1	0.805	0.907	19.514	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	106	ARG	1	1.001	0.991	21.324	0.028	0.028	0.000	0.000	0.000	0.000
70	A	107	TRP	0	0.043	0.047	17.519	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	108	CYS	0	-0.031	-0.013	13.606	0.002	0.002	0.000	0.000	0.000	0.000
72	A	109	PHE	0	0.011	-0.003	10.390	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	110	MET	0	-0.008	0.005	6.412	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	111	HIS	0	0.006	0.018	5.977	0.100	0.100	0.000	0.000	0.000	0.000
75	A	112	ASN	0	0.076	0.046	2.295	-1.199	-0.123	4.547	-2.040	-3.582	-0.021
76	A	113	GLY	0	-0.006	-0.011	4.599	-0.804	-0.726	0.001	0.018	-0.097	0.000
77	A	114	GLN	0	-0.023	-0.014	6.318	0.260	0.260	0.000	0.000	0.000	0.000
78	A	115	VAL	0	0.010	0.012	9.431	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.035	0.032	13.209	0.017	0.017	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.061	0.005	14.973	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	118	PHE	0	0.037	0.019	14.169	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	119	GLU	-1	-0.942	-0.981	14.052	0.372	0.372	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.043	-0.013	17.550	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	121	PHE	0	-0.027	-0.014	17.569	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.947	0.987	16.815	-0.282	-0.282	0.000	0.000	0.000	0.000
86	A	123	LYS	1	0.959	0.980	19.499	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	124	GLN	0	0.029	-0.003	22.900	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	125	ALA	0	0.014	0.021	18.591	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.785	-0.902	19.021	0.246	0.246	0.000	0.000	0.000	0.000
90	A	127	MET	0	-0.092	-0.050	21.248	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	128	ALA	0	-0.025	-0.014	22.378	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	129	ILE	0	-0.075	-0.023	19.086	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.030	0.021	23.076	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.871	-0.951	25.420	0.085	0.085	0.000	0.000	0.000	0.000
95	A	132	GLU	-1	-0.936	-0.956	26.934	0.052	0.052	0.000	0.000	0.000	0.000
96	A	133	PHE	0	0.005	-0.015	21.732	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	134	TYR	0	0.042	0.022	22.088	0.018	0.018	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.020	-0.013	22.638	0.009	0.009	0.000	0.000	0.000	0.000
99	A	136	TYR	0	-0.041	-0.028	19.319	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.753	0.894	14.392	-0.323	-0.323	0.000	0.000	0.000	0.000
101	A	138	LYS	1	0.863	0.924	17.320	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	139	GLY	0	-0.007	0.004	15.000	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.049	-0.038	14.499	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	141	THR	0	0.042	0.030	9.366	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.750	-0.894	9.689	0.853	0.853	0.000	0.000	0.000	0.000
106	A	143	SER	0	-0.030	-0.059	7.827	0.030	0.030	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.817	-0.887	10.172	0.186	0.186	0.000	0.000	0.000	0.000
108	A	145	VAL	0	0.022	0.001	12.914	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	146	LEU	0	0.015	0.002	11.587	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.020	0.011	13.217	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	148	LEU	0	0.035	0.015	14.991	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	149	LEU	0	-0.025	-0.002	17.865	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	150	ALA	0	0.014	-0.003	17.223	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.030	-0.024	18.957	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	152	SER	0	-0.025	-0.015	21.029	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.922	-0.947	22.216	0.081	0.081	0.000	0.000	0.000	0.000
117	A	154	GLY	0	0.043	0.029	24.021	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.025	-0.019	17.616	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.952	-0.984	21.841	0.016	0.016	0.000	0.000	0.000	0.000
120	A	157	HIS	0	-0.022	-0.010	23.983	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.892	-0.954	24.724	0.017	0.017	0.000	0.000	0.000	0.000
122	A	159	PRO	0	0.049	0.029	19.923	0.010	0.010	0.000	0.000	0.000	0.000
123	A	160	HIS	0	-0.061	-0.055	20.151	0.012	0.012	0.000	0.000	0.000	0.000
124	A	161	GLY	0	0.060	0.023	21.137	0.012	0.012	0.000	0.000	0.000	0.000
125	A	162	ALA	0	-0.010	0.011	21.235	0.012	0.012	0.000	0.000	0.000	0.000
126	A	163	LEU	0	0.022	0.006	14.416	0.020	0.020	0.000	0.000	0.000	0.000
127	A	164	ALA	0	-0.008	0.003	18.352	0.025	0.025	0.000	0.000	0.000	0.000
128	A	165	ARG	1	0.855	0.918	20.579	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	166	ALA	0	0.000	0.011	17.998	0.012	0.012	0.000	0.000	0.000	0.000
130	A	167	ILE	0	0.009	-0.008	15.064	0.026	0.026	0.000	0.000	0.000	0.000
131	A	168	ALA	0	0.008	0.012	17.916	0.016	0.016	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.913	0.973	21.222	-0.118	-0.118	0.000	0.000	0.000	0.000
133	A	170	LEU	0	0.025	0.009	15.145	0.004	0.004	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.774	-0.854	17.784	0.179	0.179	0.000	0.000	0.000	0.000
135	A	172	GLY	0	-0.015	-0.003	18.857	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	173	LEU	0	-0.036	-0.033	20.507	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	174	SER	0	0.010	0.009	17.522	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	175	ARG	1	0.799	0.878	19.772	-0.159	-0.159	0.000	0.000	0.000	0.000
139	A	176	ALA	0	-0.063	-0.015	22.430	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	177	HIS	0	-0.020	-0.019	22.720	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.017	0.008	19.398	0.008	0.008	0.000	0.000	0.000	0.000
142	A	179	THR	0	-0.056	-0.031	17.683	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.027	0.022	17.422	0.012	0.012	0.000	0.000	0.000	0.000
144	A	181	PRO	0	-0.009	-0.019	12.276	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	182	HIS	0	0.026	-0.011	14.522	0.016	0.016	0.000	0.000	0.000	0.000
146	A	183	MET	0	-0.021	-0.010	13.521	0.043	0.043	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.790	0.896	9.047	-0.413	-0.413	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.016	-0.007	9.142	0.122	0.122	0.000	0.000	0.000	0.000
149	A	186	SER	0	0.023	0.027	6.862	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.022	0.004	7.626	0.031	0.031	0.000	0.000	0.000	0.000
151	A	188	ALA	0	0.032	0.025	9.376	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	189	PHE	0	-0.021	-0.031	10.878	0.042	0.042	0.000	0.000	0.000	0.000
153	A	190	SER	0	0.000	-0.007	13.615	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	191	ASP	-1	-0.806	-0.909	16.937	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.005	-0.017	19.412	0.011	0.011	0.000	0.000	0.000	0.000
156	A	193	GLN	0	-0.081	-0.036	21.103	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	194	THR	0	-0.016	-0.007	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.018	0.012	13.631	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	196	TYR	0	0.007	0.005	16.036	0.017	0.017	0.000	0.000	0.000	0.000
160	A	197	ALA	0	0.022	0.000	12.526	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	198	ALA	0	-0.017	0.007	12.513	0.043	0.043	0.000	0.000	0.000	0.000
162	A	199	ARG	1	0.803	0.867	11.278	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	200	TYR	0	-0.029	-0.050	12.440	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	201	SER	0	-0.007	-0.015	12.617	0.050	0.050	0.000	0.000	0.000	0.000
165	A	202	SER	0	-0.013	0.023	14.381	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	203	ASP	-1	-0.799	-0.885	14.645	0.246	0.246	0.000	0.000	0.000	0.000
167	A	204	HIS	0	0.022	0.003	16.574	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	205	ILE	0	-0.025	-0.003	10.737	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.011	-0.005	10.985	0.022	0.022	0.000	0.000	0.000	0.000
170	A	207	PRO	0	-0.007	0.007	5.690	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	208	SER	0	-0.010	-0.014	7.737	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	209	VAL	0	-0.009	-0.006	8.424	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	210	TYR	0	0.002	0.014	10.695	0.104	0.104	0.000	0.000	0.000	0.000
174	A	211	TYR	0	-0.061	-0.069	13.558	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	212	ARG	1	0.934	0.991	16.192	0.278	0.278	0.000	0.000	0.000	0.000
176	A	213	TYR	0	-0.007	0.011	19.163	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.003	0.004	20.834	0.008	0.008	0.000	0.000	0.000	0.000
178	A	215	HIS	0	0.064	0.006	22.523	0.008	0.008	0.000	0.000	0.000	0.000
179	A	216	ALA	0	-0.002	0.003	24.052	0.010	0.010	0.000	0.000	0.000	0.000
180	A	217	ARG	1	0.929	0.972	16.597	0.338	0.338	0.000	0.000	0.000	0.000
181	A	218	GLN	0	-0.042	-0.007	23.774	0.012	0.012	0.000	0.000	0.000	0.000
182	A	219	GLY	0	0.043	0.012	21.875	0.009	0.009	0.000	0.000	0.000	0.000
183	A	220	TRP	0	-0.021	0.001	18.770	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	221	ALA	0	0.000	0.001	15.069	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	222	VAL	0	0.009	-0.003	11.716	0.044	0.044	0.000	0.000	0.000	0.000
186	A	223	VAL	0	-0.007	-0.006	9.702	-0.113	-0.113	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.046	0.034	5.547	-0.392	-0.392	0.000	0.000	0.000	0.000
188	A	225	GLU	-1	-0.925	-0.970	4.310	-0.043	0.143	-0.001	-0.025	-0.160	0.000
189	A	226	PRO	0	0.039	0.023	8.153	-0.160	-0.160	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.042	-0.007	10.298	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.969	-1.005	12.512	-0.201	-0.201	0.000	0.000	0.000	0.000
192	A	229	THR	0	-0.049	-0.005	14.816	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	230	ASP	-1	-0.864	-0.931	18.105	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	231	GLU	-1	-0.929	-0.971	21.200	-0.197	-0.197	0.000	0.000	0.000	0.000
195	A	232	GLY	0	-0.047	-0.031	21.485	0.018	0.018	0.000	0.000	0.000	0.000
196	A	233	ASP	-1	-0.870	-0.925	19.888	-0.145	-0.145	0.000	0.000	0.000	0.000
197	A	234	TRP	0	-0.083	-0.067	14.950	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	235	THR	0	-0.008	-0.005	17.761	0.032	0.032	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.852	-0.903	14.829	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	237	LEU	0	-0.018	-0.002	14.117	0.014	0.014	0.000	0.000	0.000	0.000
201	A	238	ARG	1	0.963	0.985	14.887	0.026	0.026	0.000	0.000	0.000	0.000
202	A	239	PRO	0	0.002	-0.020	14.648	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	240	GLY	0	0.016	0.010	16.067	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	241	ARG	1	0.802	0.893	17.086	0.014	0.014	0.000	0.000	0.000	0.000
205	A	242	MET	0	-0.025	-0.003	16.609	0.007	0.007	0.000	0.000	0.000	0.000
206	A	243	LEU	0	-0.025	-0.009	15.834	0.006	0.006	0.000	0.000	0.000	0.000
207	A	244	THR	0	-0.026	-0.018	17.700	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	245	ILE	0	0.019	-0.003	17.222	0.002	0.002	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.060	0.027	20.811	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	247	ALA	0	-0.027	-0.014	23.686	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	248	GLU	-1	-0.965	-0.973	27.144	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	249	GLY	0	-0.026	0.003	25.428	0.003	0.003	0.000	0.000	0.000	0.000
213	A	250	ALA	0	0.002	-0.002	21.196	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	251	ALA	0	0.022	0.011	22.360	0.010	0.010	0.000	0.000	0.000	0.000
215	A	252	GLU	-1	-0.828	-0.898	19.966	-0.078	-0.078	0.000	0.000	0.000	0.000
216	A	253	ARG	1	0.932	0.965	21.619	0.017	0.017	0.000	0.000	0.000	0.000
217	A	254	ASP	-1	-0.862	-0.905	21.621	0.005	0.005	0.000	0.000	0.000	0.000
218	A	255	PHE	0	-0.062	-0.036	16.526	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.014	-0.002	19.910	0.009	0.009	0.000	0.000	0.000	0.000
220	A	257	PRO	0	-0.016	0.020	18.875	-0.009	-0.009	0.000	0.000	0.000	0.000

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