FMO DATABASE

FMODB ID: VV531

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

Total energy (hartree)

FMO2-HF: Electronic energy	-899416.008726
FMO2-HF: Nuclear repulsion	855150.05433
FMO2-HF: Total energy	-44265.954396
FMO2-MP2: Total energy	-44394.522226

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.
-0.449	1.978	-0.021	-1.324	-1.082	-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 : 0.096 / q_NPA : 0.032

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	-0.156	0.055	3.870	-1.558	-1.037	0.003	-0.261	-0.263	0.000
5	A	0	GLN	0	0.157	-0.023	3.807	0.250	2.156	-0.024	-1.063	-0.819	-0.001
6	A	0	GLN	0	-0.113	0.075	7.378	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.109	-0.113	7.082	-0.716	-0.716	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.106	0.113	6.074	-0.244	-0.244	0.000	0.000	0.000	0.000
9	A	2	ALA	0	0.120	-0.099	9.391	0.110	0.110	0.000	0.000	0.000	0.000
10	A	2	ALA	0	-0.055	0.124	13.172	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	3	GLU	0	0.079	-0.118	12.775	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	3	GLU	-1	-0.930	-0.804	13.509	0.420	0.420	0.000	0.000	0.000	0.000
13	A	4	GLU	0	0.055	-0.153	11.849	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	4	GLU	-1	-0.898	-0.791	9.068	2.143	2.143	0.000	0.000	0.000	0.000
15	A	5	PHE	0	0.101	-0.060	12.639	0.022	0.022	0.000	0.000	0.000	0.000
16	A	5	PHE	0	-0.122	0.068	12.130	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	6	VAL	0	0.019	-0.117	13.759	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	6	VAL	0	-0.092	0.094	16.609	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	7	GLN	0	0.103	-0.095	16.772	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	7	GLN	0	-0.002	0.128	16.843	0.006	0.006	0.000	0.000	0.000	0.000
21	A	8	GLN	0	-0.001	-0.131	16.021	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	8	GLN	0	-0.093	0.082	12.163	0.079	0.079	0.000	0.000	0.000	0.000
23	A	9	ARG	0	0.049	-0.120	17.316	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	9	ARG	1	0.753	1.002	15.110	-0.472	-0.472	0.000	0.000	0.000	0.000
25	A	10	LEU	0	0.077	-0.080	19.900	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	10	LEU	0	-0.133	0.098	21.165	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	11	ALA	0	0.088	-0.113	22.661	0.035	0.035	0.000	0.000	0.000	0.000
28	A	11	ALA	0	-0.063	0.103	24.684	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	12	ASN	0	0.109	-0.058	25.448	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	12	ASN	0	-0.117	0.060	27.778	0.010	0.010	0.000	0.000	0.000	0.000
31	A	13	ASN	0	0.121	-0.044	28.828	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	13	ASN	0	-0.184	0.030	31.377	0.009	0.009	0.000	0.000	0.000	0.000
33	A	14	LYS	0	0.169	-0.126	27.722	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	14	LYS	1	0.673	0.994	22.898	-0.318	-0.318	0.000	0.000	0.000	0.000
35	A	15	VAL	0	0.069	-0.097	28.881	0.003	0.003	0.000	0.000	0.000	0.000
36	A	15	VAL	0	-0.089	0.106	29.190	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	16	THR	0	-0.002	-0.071	24.434	0.001	0.001	0.000	0.000	0.000	0.000
38	A	16	THR	0	-0.033	0.059	22.276	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	17	ILE	0	0.115	-0.073	25.338	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	17	ILE	0	-0.085	0.100	26.489	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	18	PHE	0	0.086	-0.087	21.885	0.013	0.013	0.000	0.000	0.000	0.000
42	A	18	PHE	0	-0.105	0.090	18.414	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	19	VAL	0	0.080	-0.125	22.509	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	19	VAL	0	-0.030	0.112	23.882	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	20	LYS	0	0.129	-0.098	21.920	0.010	0.010	0.000	0.000	0.000	0.000
46	A	20	LYS	1	0.767	1.000	20.388	0.096	0.096	0.000	0.000	0.000	0.000
47	A	21	TYR	0	0.093	-0.096	23.599	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	21	TYR	0	-0.063	0.122	23.317	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	22	THR	0	0.036	-0.084	25.731	0.004	0.004	0.000	0.000	0.000	0.000
50	A	22	THR	0	-0.041	0.062	25.614	0.002	0.002	0.000	0.000	0.000	0.000
51	A	23	CYS	0	0.108	-0.093	27.481	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	23	CYS	0	-0.136	0.122	27.038	0.001	0.001	0.000	0.000	0.000	0.000
53	A	24	PRO	0	0.029	-0.113	28.837	0.011	0.011	0.000	0.000	0.000	0.000
54	A	25	PHE	0	0.123	0.034	31.699	0.006	0.006	0.000	0.000	0.000	0.000
55	A	25	PHE	0	-0.022	0.104	31.053	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	26	CYS	0	0.156	-0.080	28.232	0.007	0.007	0.000	0.000	0.000	0.000
57	A	26	CYS	0	-0.151	0.091	27.025	0.001	0.001	0.000	0.000	0.000	0.000
58	A	27	ARG	0	0.110	-0.049	29.581	0.013	0.013	0.000	0.000	0.000	0.000
59	A	27	ARG	1	0.844	1.045	30.251	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	28	ASN	0	0.119	-0.065	31.911	0.006	0.006	0.000	0.000	0.000	0.000
61	A	28	ASN	0	-0.122	0.052	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	29	ALA	0	0.123	-0.057	31.736	0.001	0.001	0.000	0.000	0.000	0.000
63	A	29	ALA	0	-0.073	0.088	30.894	0.001	0.001	0.000	0.000	0.000	0.000
64	A	30	LEU	0	0.039	-0.122	31.189	0.007	0.007	0.000	0.000	0.000	0.000
65	A	30	LEU	0	-0.090	0.081	27.940	0.001	0.001	0.000	0.000	0.000	0.000
66	A	31	ASP	0	0.097	-0.107	32.028	0.010	0.010	0.000	0.000	0.000	0.000
67	A	31	ASP	-1	-1.030	-0.844	35.943	0.046	0.046	0.000	0.000	0.000	0.000
68	A	32	ILE	0	0.096	-0.088	35.513	0.001	0.001	0.000	0.000	0.000	0.000
69	A	32	ILE	0	-0.098	0.084	35.659	0.000	0.000	0.000	0.000	0.000	0.000
70	A	33	LEU	0	0.093	-0.100	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	33	LEU	0	-0.097	0.093	30.724	0.003	0.003	0.000	0.000	0.000	0.000
72	A	34	ASN	0	0.061	-0.070	34.637	0.008	0.008	0.000	0.000	0.000	0.000
73	A	34	ASN	0	-0.107	0.057	34.243	0.006	0.006	0.000	0.000	0.000	0.000
74	A	35	LYS	0	0.058	-0.119	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	35	LYS	1	0.739	0.985	39.103	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	36	PHE	0	0.002	-0.085	37.311	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	36	PHE	0	-0.066	0.090	36.682	0.001	0.001	0.000	0.000	0.000	0.000
78	A	37	SER	0	0.044	-0.062	36.747	0.004	0.004	0.000	0.000	0.000	0.000
79	A	37	SER	0	-0.043	0.067	38.550	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	38	PHE	0	0.087	-0.135	33.518	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	38	PHE	0	-0.032	0.161	32.901	0.004	0.004	0.000	0.000	0.000	0.000
82	A	39	LYS	0	0.025	-0.127	34.473	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	39	LYS	1	0.820	1.034	33.764	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	40	ARG	0	0.146	-0.076	31.727	0.004	0.004	0.000	0.000	0.000	0.000
85	A	40	ARG	1	0.863	1.070	29.499	-0.219	-0.219	0.000	0.000	0.000	0.000
86	A	41	GLY	0	-0.045	-0.123	27.609	0.005	0.005	0.000	0.000	0.000	0.000
87	A	42	ALA	0	0.141	0.035	27.535	0.023	0.023	0.000	0.000	0.000	0.000
88	A	42	ALA	0	-0.095	0.109	31.472	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	43	TYR	0	0.094	-0.094	28.667	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	43	TYR	0	-0.087	0.095	28.976	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	44	GLU	0	0.040	-0.119	24.145	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	44	GLU	-1	-0.854	-0.783	20.536	0.368	0.368	0.000	0.000	0.000	0.000
93	A	45	ILE	0	0.046	-0.101	24.792	0.000	0.000	0.000	0.000	0.000	0.000
94	A	45	ILE	0	-0.082	0.098	24.624	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	46	VAL	0	0.078	-0.118	20.492	0.005	0.005	0.000	0.000	0.000	0.000
96	A	46	VAL	0	-0.062	0.114	18.532	0.003	0.003	0.000	0.000	0.000	0.000
97	A	47	ASP	0	0.155	-0.061	20.035	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	47	ASP	-1	-0.913	-0.803	19.495	0.052	0.052	0.000	0.000	0.000	0.000
99	A	48	ILE	0	0.138	-0.080	17.337	0.035	0.035	0.000	0.000	0.000	0.000
100	A	48	ILE	0	-0.106	0.081	17.769	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	49	LYS	0	0.055	-0.086	16.291	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	49	LYS	1	0.733	0.947	17.856	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	50	GLU	0	0.009	-0.164	14.323	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	50	GLU	-1	-0.896	-0.782	13.762	0.384	0.384	0.000	0.000	0.000	0.000
105	A	51	PHE	0	0.034	-0.077	11.746	0.038	0.038	0.000	0.000	0.000	0.000
106	A	51	PHE	0	-0.086	0.113	10.227	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	52	LYS	0	-0.037	-0.122	10.547	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	52	LYS	1	0.901	1.073	10.067	0.436	0.436	0.000	0.000	0.000	0.000
109	A	53	PRO	0	0.072	-0.053	9.200	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	54	GLU	0	0.189	0.002	12.102	0.103	0.103	0.000	0.000	0.000	0.000
111	A	54	GLU	-1	-0.889	-0.783	16.389	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	55	ASN	0	-0.023	-0.096	15.525	0.087	0.087	0.000	0.000	0.000	0.000
113	A	55	ASN	0	-0.028	0.078	14.900	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	56	GLU	0	0.153	-0.100	12.980	0.042	0.042	0.000	0.000	0.000	0.000
115	A	56	GLU	-1	-0.893	-0.785	10.406	-0.547	-0.547	0.000	0.000	0.000	0.000
116	A	57	LEU	0	0.142	-0.083	14.485	0.078	0.078	0.000	0.000	0.000	0.000
117	A	57	LEU	0	-0.135	0.100	14.580	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	58	ARG	0	0.052	-0.096	15.855	0.050	0.050	0.000	0.000	0.000	0.000
119	A	58	ARG	1	0.796	1.023	19.062	0.115	0.115	0.000	0.000	0.000	0.000
120	A	59	ASP	0	0.154	-0.086	18.046	0.036	0.036	0.000	0.000	0.000	0.000
121	A	59	ASP	-1	-0.962	-0.809	17.166	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	60	TYR	0	0.068	-0.082	16.932	0.001	0.001	0.000	0.000	0.000	0.000
123	A	60	TYR	0	-0.122	0.034	16.023	0.012	0.012	0.000	0.000	0.000	0.000
124	A	61	PHE	0	0.066	-0.086	18.138	0.025	0.025	0.000	0.000	0.000	0.000
125	A	61	PHE	0	-0.081	0.057	19.684	0.004	0.004	0.000	0.000	0.000	0.000
126	A	62	GLU	0	0.085	-0.035	21.100	0.018	0.018	0.000	0.000	0.000	0.000
127	A	62	GLU	-1	-0.936	-0.851	22.190	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	63	GLN	0	0.064	-0.090	21.419	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	63	GLN	0	-0.067	0.082	20.049	0.012	0.012	0.000	0.000	0.000	0.000
130	A	64	ILE	0	0.039	-0.097	22.041	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	64	ILE	0	-0.100	0.098	20.688	0.006	0.006	0.000	0.000	0.000	0.000
132	A	65	THR	0	-0.059	-0.110	23.424	0.009	0.009	0.000	0.000	0.000	0.000
133	A	65	THR	0	-0.051	0.031	23.449	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	66	GLY	0	0.038	-0.060	25.573	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	67	GLY	0	-0.019	-0.017	26.076	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	68	LYS	0	0.110	-0.004	22.989	0.022	0.022	0.000	0.000	0.000	0.000
137	A	68	LYS	1	0.727	0.987	21.558	0.078	0.078	0.000	0.000	0.000	0.000
138	A	69	THR	0	-0.031	-0.111	22.639	0.000	0.000	0.000	0.000	0.000	0.000
139	A	69	THR	0	-0.056	0.075	24.917	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	70	VAL	0	0.068	-0.072	24.206	0.012	0.012	0.000	0.000	0.000	0.000
141	A	70	VAL	0	-0.099	0.103	22.268	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	71	PRO	0	-0.019	-0.147	25.056	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	72	ARG	0	0.007	-0.011	24.255	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	72	ARG	1	0.833	1.039	22.780	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	73	ILE	0	0.165	-0.081	25.279	0.021	0.021	0.000	0.000	0.000	0.000
146	A	73	ILE	0	-0.093	0.105	28.582	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	74	PHE	0	0.049	-0.088	26.009	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	74	PHE	0	-0.051	0.098	22.717	0.006	0.006	0.000	0.000	0.000	0.000
149	A	75	PHE	0	0.089	-0.089	27.390	0.007	0.007	0.000	0.000	0.000	0.000
150	A	75	PHE	0	-0.066	0.096	30.799	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	76	GLY	0	0.073	-0.084	28.661	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	77	LYS	0	0.034	-0.029	25.404	0.007	0.007	0.000	0.000	0.000	0.000
153	A	77	LYS	1	0.808	1.053	21.312	-0.394	-0.394	0.000	0.000	0.000	0.000
154	A	78	THR	0	0.036	-0.095	25.702	0.009	0.009	0.000	0.000	0.000	0.000
155	A	78	THR	0	-0.042	0.074	29.787	0.004	0.004	0.000	0.000	0.000	0.000
156	A	79	SER	0	0.050	-0.068	27.109	0.001	0.001	0.000	0.000	0.000	0.000
157	A	79	SER	0	0.005	0.100	26.041	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	80	ILE	0	-0.005	-0.122	27.907	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	80	ILE	0	-0.105	0.118	30.810	0.000	0.000	0.000	0.000	0.000	0.000
160	A	81	GLY	0	0.077	-0.067	29.071	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	82	GLY	0	-0.045	-0.067	28.828	0.008	0.008	0.000	0.000	0.000	0.000
162	A	83	TYR	0	0.113	0.030	30.412	0.006	0.006	0.000	0.000	0.000	0.000
163	A	83	TYR	0	-0.072	0.092	32.095	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	84	SER	0	-0.007	-0.106	32.890	0.004	0.004	0.000	0.000	0.000	0.000
165	A	84	SER	0	-0.018	0.066	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	85	ASP	0	0.098	-0.059	34.170	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	85	ASP	-1	-0.871	-0.789	33.026	0.052	0.052	0.000	0.000	0.000	0.000
168	A	86	LEU	0	0.130	-0.085	34.266	0.003	0.003	0.000	0.000	0.000	0.000
169	A	86	LEU	0	-0.126	0.077	32.856	0.002	0.002	0.000	0.000	0.000	0.000
170	A	87	LEU	0	0.133	-0.082	35.455	0.004	0.004	0.000	0.000	0.000	0.000
171	A	87	LEU	0	-0.154	0.078	37.679	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	88	GLU	0	0.070	-0.109	38.446	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	88	GLU	-1	-1.014	-0.843	38.846	0.041	0.041	0.000	0.000	0.000	0.000
174	A	89	ILE	0	0.103	-0.084	38.662	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	89	ILE	0	-0.117	0.070	36.056	0.002	0.002	0.000	0.000	0.000	0.000
176	A	90	ASP	0	0.058	-0.087	39.403	0.002	0.002	0.000	0.000	0.000	0.000
177	A	90	ASP	-1	-0.879	-0.825	39.037	0.060	0.060	0.000	0.000	0.000	0.000
178	A	91	ASN	0	0.062	-0.075	40.882	0.000	0.000	0.000	0.000	0.000	0.000
179	A	91	ASN	0	-0.142	0.034	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	92	MET	0	0.044	-0.088	43.461	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	92	MET	0	-0.148	0.066	41.983	0.001	0.001	0.000	0.000	0.000	0.000
182	A	93	ASP	0	0.064	-0.097	44.456	0.001	0.001	0.000	0.000	0.000	0.000
183	A	93	ASP	-1	-1.000	-0.849	45.498	0.057	0.057	0.000	0.000	0.000	0.000
184	A	94	ALA	0	0.150	-0.097	42.634	0.001	0.001	0.000	0.000	0.000	0.000
185	A	94	ALA	0	-0.080	0.101	41.993	0.000	0.000	0.000	0.000	0.000	0.000
186	A	95	LEU	0	0.049	-0.116	39.142	0.006	0.006	0.000	0.000	0.000	0.000
187	A	95	LEU	0	-0.080	0.107	36.030	0.001	0.001	0.000	0.000	0.000	0.000
188	A	96	GLY	0	0.037	-0.099	39.369	0.007	0.007	0.000	0.000	0.000	0.000
189	A	97	ASP	0	0.181	0.000	41.239	0.007	0.007	0.000	0.000	0.000	0.000
190	A	97	ASP	-1	-0.963	-0.796	43.254	0.073	0.073	0.000	0.000	0.000	0.000
191	A	98	ILE	0	0.056	-0.087	38.404	0.005	0.005	0.000	0.000	0.000	0.000
192	A	98	ILE	0	-0.075	0.098	36.322	0.001	0.001	0.000	0.000	0.000	0.000
193	A	99	LEU	0	0.069	-0.110	36.428	0.010	0.010	0.000	0.000	0.000	0.000
194	A	99	LEU	0	-0.065	0.082	34.623	0.002	0.002	0.000	0.000	0.000	0.000
195	A	100	SER	0	-0.004	-0.133	37.440	0.010	0.010	0.000	0.000	0.000	0.000
196	A	100	SER	0	-0.040	0.080	41.651	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	101	SER	0	0.013	-0.092	39.321	0.006	0.006	0.000	0.000	0.000	0.000
198	A	101	SER	0	-0.066	0.072	38.654	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	102	ILE	0	-0.006	-0.111	34.536	0.003	0.003	0.000	0.000	0.000	0.000
200	A	102	ILE	0	-0.098	0.115	32.431	0.002	0.002	0.000	0.000	0.000	0.000
201	A	103	GLY	0	0.025	-0.092	34.248	0.014	0.014	0.000	0.000	0.000	0.000
202	A	104	VAL	0	0.061	-0.055	33.677	0.008	0.008	0.000	0.000	0.000	0.000
203	A	104	VAL	0	-0.071	0.147	32.099	0.000	0.000	0.000	0.000	0.000	0.000
204	A	105	LEU	0	0.113	-0.119	34.594	0.005	0.005	0.000	0.000	0.000	0.000
205	A	105	LEU	0	-0.023	0.168	36.876	0.000	0.000	0.000	0.000	0.000	0.000
206	A	106	ARG	0	0.007	-0.117	37.617	0.005	0.005	0.000	0.000	0.000	0.000
207	A	106	ARG	1	0.775	1.024	35.253	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	107	THR	0	-0.040	-0.130	38.911	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	107	THR	0	0.067	0.053	42.957	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)