FMO DATABASE

FMODB ID: G8631

Calculation Name: 2HZE-A-Xray540

Preferred Name:

Target Type:

Ligand Name: s-(dimethylarsenic)cysteine

Ligand 3-letter code: CAS

Ligand of Interest (LOI):

PDB ID: 2HZE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8JLF5

Base Structure: X-ray

Registration Date: 2025-07-14

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

DOI:

Apendix: None

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-898387.794004
FMO2-HF: Nuclear repulsion	854123.844213
FMO2-HF: Total energy	-44263.949791
FMO2-MP2: Total energy	-44392.480467

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:HIS)

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

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.
-0.244	2.302	-0.023	-1.402	-1.122	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.111 / q_NPA : 0.029

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].
4	A	-1	HIS	0	-0.147	0.053	3.803	-1.384	-0.852	0.002	-0.271	-0.264	0.000
5	A	0	GLN	0	0.258	-0.038	3.807	0.119	2.133	-0.025	-1.131	-0.858	-0.001
6	A	0	GLN	0	-0.166	0.114	7.251	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.067	-0.149	7.082	-0.697	-0.697	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.100	0.127	6.414	-0.242	-0.242	0.000	0.000	0.000	0.000
9	A	2	ALA	0	0.136	-0.112	9.427	0.101	0.101	0.000	0.000	0.000	0.000
10	A	2	ALA	0	-0.056	0.133	13.237	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	3	GLU	0	0.047	-0.137	12.810	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	3	GLU	-1	-0.975	-0.851	13.571	0.497	0.497	0.000	0.000	0.000	0.000
13	A	4	GLU	0	0.032	-0.145	11.874	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	4	GLU	-1	-0.920	-0.791	9.020	2.163	2.163	0.000	0.000	0.000	0.000
15	A	5	PHE	0	0.115	-0.096	12.637	0.013	0.013	0.000	0.000	0.000	0.000
16	A	5	PHE	0	-0.132	0.069	12.191	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	6	VAL	0	0.027	-0.118	13.759	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	6	VAL	0	-0.093	0.106	16.544	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	7	GLN	0	0.106	-0.103	16.785	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	7	GLN	0	-0.060	0.108	16.852	0.004	0.004	0.000	0.000	0.000	0.000
21	A	8	GLN	0	0.047	-0.129	16.035	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	8	GLN	0	-0.083	0.110	12.663	0.145	0.145	0.000	0.000	0.000	0.000
23	A	9	ARG	0	0.053	-0.150	17.316	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	9	ARG	1	0.797	1.095	14.146	-0.556	-0.556	0.000	0.000	0.000	0.000
25	A	10	LEU	0	0.097	-0.115	19.903	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	10	LEU	0	-0.126	0.142	20.953	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	11	ALA	0	0.086	-0.128	22.661	0.035	0.035	0.000	0.000	0.000	0.000
28	A	11	ALA	0	-0.065	0.117	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	12	ASN	0	0.136	-0.088	25.448	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	12	ASN	0	-0.148	0.087	28.172	0.004	0.004	0.000	0.000	0.000	0.000
31	A	13	ASN	0	0.066	-0.061	28.828	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	13	ASN	0	-0.158	0.039	31.430	0.009	0.009	0.000	0.000	0.000	0.000
33	A	14	LYS	0	0.193	-0.111	27.714	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	14	LYS	1	0.672	0.993	22.835	-0.317	-0.317	0.000	0.000	0.000	0.000
35	A	15	VAL	0	0.027	-0.083	28.881	0.004	0.004	0.000	0.000	0.000	0.000
36	A	15	VAL	0	-0.057	0.096	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	16	THR	0	-0.006	-0.090	24.452	0.001	0.001	0.000	0.000	0.000	0.000
38	A	16	THR	0	-0.015	0.071	22.288	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	17	ILE	0	0.105	-0.077	25.320	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	17	ILE	0	-0.095	0.102	26.384	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	18	PHE	0	0.090	-0.079	21.850	0.012	0.012	0.000	0.000	0.000	0.000
42	A	18	PHE	0	-0.100	0.088	18.427	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	19	VAL	0	0.069	-0.137	22.498	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	19	VAL	0	-0.019	0.112	23.728	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	20	LYS	0	0.114	-0.093	21.906	0.008	0.008	0.000	0.000	0.000	0.000
46	A	20	LYS	1	0.824	1.043	20.634	0.100	0.100	0.000	0.000	0.000	0.000
47	A	21	TYR	0	0.111	-0.094	23.582	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	21	TYR	0	-0.048	0.131	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	22	THR	0	0.029	-0.071	25.703	0.005	0.005	0.000	0.000	0.000	0.000
50	A	22	THR	0	-0.051	0.061	25.355	0.002	0.002	0.000	0.000	0.000	0.000
51	A	23	CYS	0	0.134	-0.127	27.466	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	23	CYS	0	-0.178	0.143	27.003	0.004	0.004	0.000	0.000	0.000	0.000
53	A	24	PRO	0	0.040	-0.108	28.823	0.011	0.011	0.000	0.000	0.000	0.000
54	A	25	PHE	0	0.124	0.009	31.704	0.006	0.006	0.000	0.000	0.000	0.000
55	A	25	PHE	0	-0.018	0.119	31.110	0.000	0.000	0.000	0.000	0.000	0.000
56	A	26	CYS	0	0.127	-0.083	28.253	0.007	0.007	0.000	0.000	0.000	0.000
57	A	26	CYS	0	-0.155	0.091	26.927	0.000	0.000	0.000	0.000	0.000	0.000
58	A	27	ARG	0	0.130	-0.041	29.567	0.013	0.013	0.000	0.000	0.000	0.000
59	A	27	ARG	1	0.851	1.043	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	28	ASN	0	0.167	-0.085	31.896	0.006	0.006	0.000	0.000	0.000	0.000
61	A	28	ASN	0	-0.134	0.087	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	29	ALA	0	0.072	-0.051	31.695	0.001	0.001	0.000	0.000	0.000	0.000
63	A	29	ALA	0	-0.044	0.071	30.850	0.001	0.001	0.000	0.000	0.000	0.000
64	A	30	LEU	0	0.036	-0.136	31.178	0.008	0.008	0.000	0.000	0.000	0.000
65	A	30	LEU	0	-0.100	0.102	27.952	0.001	0.001	0.000	0.000	0.000	0.000
66	A	31	ASP	0	0.106	-0.105	32.018	0.010	0.010	0.000	0.000	0.000	0.000
67	A	31	ASP	-1	-1.024	-0.853	35.604	0.042	0.042	0.000	0.000	0.000	0.000
68	A	32	ILE	0	0.104	-0.103	35.516	0.001	0.001	0.000	0.000	0.000	0.000
69	A	32	ILE	0	-0.108	0.109	35.654	0.000	0.000	0.000	0.000	0.000	0.000
70	A	33	LEU	0	0.089	-0.095	33.124	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	33	LEU	0	-0.100	0.091	30.794	0.003	0.003	0.000	0.000	0.000	0.000
72	A	34	ASN	0	0.061	-0.082	34.631	0.008	0.008	0.000	0.000	0.000	0.000
73	A	34	ASN	0	-0.092	0.050	34.352	0.005	0.005	0.000	0.000	0.000	0.000
74	A	35	LYS	0	0.051	-0.115	35.536	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	35	LYS	1	0.787	1.054	39.253	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	36	PHE	0	0.002	-0.087	37.306	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	36	PHE	0	-0.052	0.086	36.701	0.001	0.001	0.000	0.000	0.000	0.000
78	A	37	SER	0	0.042	-0.060	36.742	0.004	0.004	0.000	0.000	0.000	0.000
79	A	37	SER	0	-0.048	0.064	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	38	PHE	0	0.078	-0.123	33.491	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	38	PHE	0	-0.032	0.145	32.838	0.004	0.004	0.000	0.000	0.000	0.000
82	A	39	LYS	0	0.050	-0.150	34.475	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	39	LYS	1	0.860	1.095	33.878	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	40	ARG	0	0.137	-0.080	31.733	0.004	0.004	0.000	0.000	0.000	0.000
85	A	40	ARG	1	0.861	1.060	29.429	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	41	GLY	0	-0.044	-0.115	27.612	0.005	0.005	0.000	0.000	0.000	0.000
87	A	42	ALA	0	0.133	0.022	27.539	0.023	0.023	0.000	0.000	0.000	0.000
88	A	42	ALA	0	-0.087	0.114	31.478	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	43	TYR	0	0.099	-0.103	28.686	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	43	TYR	0	-0.097	0.104	29.038	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	44	GLU	0	0.020	-0.117	24.161	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	44	GLU	-1	-0.896	-0.806	20.758	0.356	0.356	0.000	0.000	0.000	0.000
93	A	45	ILE	0	0.060	-0.105	24.785	0.000	0.000	0.000	0.000	0.000	0.000
94	A	45	ILE	0	-0.093	0.093	24.590	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	46	VAL	0	0.110	-0.122	20.475	0.004	0.004	0.000	0.000	0.000	0.000
96	A	46	VAL	0	-0.075	0.124	18.492	0.004	0.004	0.000	0.000	0.000	0.000
97	A	47	ASP	0	0.140	-0.081	20.026	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	47	ASP	-1	-0.929	-0.824	19.475	0.042	0.042	0.000	0.000	0.000	0.000
99	A	48	ILE	0	0.107	-0.064	17.324	0.034	0.034	0.000	0.000	0.000	0.000
100	A	48	ILE	0	-0.095	0.061	17.735	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	49	LYS	0	0.063	-0.071	16.275	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	49	LYS	1	0.761	0.969	17.859	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	50	GLU	0	0.035	-0.172	14.301	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	50	GLU	-1	-0.977	-0.806	13.758	0.347	0.347	0.000	0.000	0.000	0.000
105	A	51	PHE	0	0.018	-0.086	11.727	0.033	0.033	0.000	0.000	0.000	0.000
106	A	51	PHE	0	-0.085	0.107	10.130	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	52	LYS	0	-0.052	-0.144	10.550	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	52	LYS	1	0.919	1.082	10.083	0.532	0.532	0.000	0.000	0.000	0.000
109	A	53	PRO	0	0.064	-0.044	9.200	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	54	GLU	0	0.190	-0.001	12.102	0.107	0.107	0.000	0.000	0.000	0.000
111	A	54	GLU	-1	-0.935	-0.831	16.425	-0.176	-0.176	0.000	0.000	0.000	0.000
112	A	55	ASN	0	-0.050	-0.104	15.525	0.087	0.087	0.000	0.000	0.000	0.000
113	A	55	ASN	0	-0.002	0.088	15.097	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	56	GLU	0	0.132	-0.096	12.985	0.043	0.043	0.000	0.000	0.000	0.000
115	A	56	GLU	-1	-0.892	-0.796	10.268	-0.588	-0.588	0.000	0.000	0.000	0.000
116	A	57	LEU	0	0.182	-0.101	14.485	0.082	0.082	0.000	0.000	0.000	0.000
117	A	57	LEU	0	-0.150	0.117	14.654	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	58	ARG	0	0.009	-0.085	15.855	0.051	0.051	0.000	0.000	0.000	0.000
119	A	58	ARG	1	0.813	1.001	19.062	0.119	0.119	0.000	0.000	0.000	0.000
120	A	59	ASP	0	0.173	-0.108	18.061	0.034	0.034	0.000	0.000	0.000	0.000
121	A	59	ASP	-1	-1.026	-0.830	17.133	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	60	TYR	0	0.069	-0.072	16.959	0.004	0.004	0.000	0.000	0.000	0.000
123	A	60	TYR	0	-0.049	0.111	16.096	0.020	0.020	0.000	0.000	0.000	0.000
124	A	61	PHE	0	0.068	-0.104	18.170	0.027	0.027	0.000	0.000	0.000	0.000
125	A	61	PHE	0	-0.062	0.057	19.740	0.003	0.003	0.000	0.000	0.000	0.000
126	A	62	GLU	0	0.070	-0.032	21.133	0.020	0.020	0.000	0.000	0.000	0.000
127	A	62	GLU	-1	-0.961	-0.872	22.341	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	63	GLN	0	0.035	-0.091	21.429	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	63	GLN	0	-0.048	0.076	20.004	0.016	0.016	0.000	0.000	0.000	0.000
130	A	64	ILE	0	0.026	-0.099	22.075	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	64	ILE	0	-0.108	0.105	20.780	0.007	0.007	0.000	0.000	0.000	0.000
132	A	65	THR	0	-0.043	-0.107	23.459	0.010	0.010	0.000	0.000	0.000	0.000
133	A	65	THR	0	-0.044	0.025	23.498	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	66	GLY	0	0.028	-0.056	25.607	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	67	GLY	0	-0.019	-0.020	26.084	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	68	LYS	0	0.122	-0.018	22.986	0.021	0.021	0.000	0.000	0.000	0.000
137	A	68	LYS	1	0.832	1.078	22.079	0.093	0.093	0.000	0.000	0.000	0.000
138	A	69	THR	0	-0.048	-0.074	22.639	0.000	0.000	0.000	0.000	0.000	0.000
139	A	69	THR	0	-0.079	0.052	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	70	VAL	0	0.068	-0.086	24.219	0.013	0.013	0.000	0.000	0.000	0.000
141	A	70	VAL	0	-0.055	0.091	22.374	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	71	PRO	0	-0.014	-0.135	25.056	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	72	ARG	0	0.034	-0.002	24.260	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	72	ARG	1	0.827	1.043	23.000	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	73	ILE	0	0.144	-0.091	25.279	0.020	0.020	0.000	0.000	0.000	0.000
146	A	73	ILE	0	-0.093	0.104	28.429	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	74	PHE	0	0.074	-0.104	26.049	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	74	PHE	0	-0.050	0.109	22.748	0.006	0.006	0.000	0.000	0.000	0.000
149	A	75	PHE	0	0.072	-0.100	27.390	0.006	0.006	0.000	0.000	0.000	0.000
150	A	75	PHE	0	-0.069	0.112	30.732	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	76	GLY	0	0.057	-0.089	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	77	LYS	0	0.038	-0.021	25.405	0.007	0.007	0.000	0.000	0.000	0.000
153	A	77	LYS	1	0.876	1.074	22.722	-0.354	-0.354	0.000	0.000	0.000	0.000
154	A	78	THR	0	0.037	-0.101	25.740	0.009	0.009	0.000	0.000	0.000	0.000
155	A	78	THR	0	-0.055	0.082	29.800	0.005	0.005	0.000	0.000	0.000	0.000
156	A	79	SER	0	0.056	-0.076	27.185	0.001	0.001	0.000	0.000	0.000	0.000
157	A	79	SER	0	0.027	0.099	26.115	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	80	ILE	0	-0.034	-0.111	27.943	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	80	ILE	0	-0.091	0.110	30.746	0.000	0.000	0.000	0.000	0.000	0.000
160	A	81	GLY	0	0.067	-0.063	29.076	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	82	GLY	0	-0.048	-0.062	28.828	0.007	0.007	0.000	0.000	0.000	0.000
162	A	83	TYR	0	0.085	0.029	30.412	0.006	0.006	0.000	0.000	0.000	0.000
163	A	83	TYR	0	-0.050	0.084	32.161	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	84	SER	0	0.002	-0.108	32.890	0.004	0.004	0.000	0.000	0.000	0.000
165	A	84	SER	0	-0.037	0.074	35.156	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	85	ASP	0	0.151	-0.063	34.163	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	85	ASP	-1	-0.895	-0.791	32.939	0.051	0.051	0.000	0.000	0.000	0.000
168	A	86	LEU	0	0.136	-0.102	34.272	0.003	0.003	0.000	0.000	0.000	0.000
169	A	86	LEU	0	-0.142	0.092	32.660	0.001	0.001	0.000	0.000	0.000	0.000
170	A	87	LEU	0	0.137	-0.076	35.455	0.004	0.004	0.000	0.000	0.000	0.000
171	A	87	LEU	0	-0.161	0.073	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	88	GLU	0	0.093	-0.139	38.446	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	88	GLU	-1	-1.020	-0.823	38.949	0.041	0.041	0.000	0.000	0.000	0.000
174	A	89	ILE	0	0.069	-0.080	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	89	ILE	0	-0.100	0.074	36.087	0.002	0.002	0.000	0.000	0.000	0.000
176	A	90	ASP	0	0.071	-0.122	39.412	0.002	0.002	0.000	0.000	0.000	0.000
177	A	90	ASP	-1	-0.938	-0.834	39.107	0.056	0.056	0.000	0.000	0.000	0.000
178	A	91	ASN	0	0.056	-0.076	40.882	0.000	0.000	0.000	0.000	0.000	0.000
179	A	91	ASN	0	-0.138	0.044	42.742	0.000	0.000	0.000	0.000	0.000	0.000
180	A	92	MET	0	0.039	-0.117	43.452	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	92	MET	0	-0.172	0.088	41.893	0.001	0.001	0.000	0.000	0.000	0.000
182	A	93	ASP	0	0.096	-0.109	44.533	0.001	0.001	0.000	0.000	0.000	0.000
183	A	93	ASP	-1	-1.015	-0.858	45.828	0.055	0.055	0.000	0.000	0.000	0.000
184	A	94	ALA	0	0.196	-0.110	42.608	0.001	0.001	0.000	0.000	0.000	0.000
185	A	94	ALA	0	-0.109	0.143	42.025	0.000	0.000	0.000	0.000	0.000	0.000
186	A	95	LEU	0	0.062	-0.119	39.145	0.006	0.006	0.000	0.000	0.000	0.000
187	A	95	LEU	0	-0.104	0.111	36.106	0.001	0.001	0.000	0.000	0.000	0.000
188	A	96	GLY	0	0.028	-0.111	39.369	0.007	0.007	0.000	0.000	0.000	0.000
189	A	97	ASP	0	0.160	-0.025	41.238	0.007	0.007	0.000	0.000	0.000	0.000
190	A	97	ASP	-1	-0.964	-0.796	43.074	0.071	0.071	0.000	0.000	0.000	0.000
191	A	98	ILE	0	0.035	-0.119	38.323	0.005	0.005	0.000	0.000	0.000	0.000
192	A	98	ILE	0	-0.062	0.103	36.296	0.001	0.001	0.000	0.000	0.000	0.000
193	A	99	LEU	0	0.072	-0.116	36.427	0.010	0.010	0.000	0.000	0.000	0.000
194	A	99	LEU	0	-0.084	0.101	34.620	0.002	0.002	0.000	0.000	0.000	0.000
195	A	100	SER	0	0.003	-0.130	37.441	0.010	0.010	0.000	0.000	0.000	0.000
196	A	100	SER	0	-0.009	0.094	41.674	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	101	SER	0	0.034	-0.076	39.321	0.006	0.006	0.000	0.000	0.000	0.000
198	A	101	SER	0	-0.068	0.094	38.976	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	102	ILE	0	-0.005	-0.133	34.544	0.003	0.003	0.000	0.000	0.000	0.000
200	A	102	ILE	0	-0.113	0.124	32.442	0.002	0.002	0.000	0.000	0.000	0.000
201	A	103	GLY	0	0.025	-0.102	34.248	0.014	0.014	0.000	0.000	0.000	0.000
202	A	104	VAL	0	0.042	-0.056	33.633	0.008	0.008	0.000	0.000	0.000	0.000
203	A	104	VAL	0	-0.065	0.144	32.007	0.000	0.000	0.000	0.000	0.000	0.000
204	A	105	LEU	0	0.116	-0.140	34.597	0.005	0.005	0.000	0.000	0.000	0.000
205	A	105	LEU	0	-0.038	0.175	36.788	0.000	0.000	0.000	0.000	0.000	0.000
206	A	106	ARG	0	-0.006	-0.137	37.619	0.005	0.005	0.000	0.000	0.000	0.000
207	A	106	ARG	1	0.792	1.050	35.478	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	107	THR	0	-0.051	-0.139	38.912	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	107	THR	0	0.062	0.053	42.811	0.001	0.001	0.000	0.000	0.000	0.000

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