FMO DATABASE

FMODB ID: GNRK1

Calculation Name: 2RA8-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-(dimethylarsenic)cysteine

ligand 3-letter code: CAS

PDB ID: 2RA8

Chain ID: A

ChEMBL ID:

UniProt ID: Q64V53

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5677111.136309
FMO2-HF: Nuclear repulsion	5532281.712278
FMO2-HF: Total energy	-144829.424031
FMO2-MP2: Total energy	-145244.593526

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-15.996	-13.937	9.124	-5.272	-5.911	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / 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	3	ARG	1	0.879	0.940	2.631	0.212	3.851	0.865	-1.897	-2.607	-0.002
4	A	4	VAL	0	0.013	-0.017	4.582	0.550	0.649	-0.001	-0.015	-0.082	0.000
5	A	5	PHE	0	0.007	0.003	7.691	0.125	0.125	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.017	0.003	10.936	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.007	-0.010	14.487	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.069	-0.053	17.974	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.753	-0.874	21.249	-0.373	-0.373	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.044	0.019	24.894	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.819	0.901	27.047	0.267	0.267	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.084	-0.023	22.304	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.047	0.019	21.604	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.860	0.934	18.993	0.608	0.608	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.018	0.021	12.888	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.016	-0.022	10.592	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.024	-0.019	8.686	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.022	0.001	7.478	0.506	0.506	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.741	-0.865	1.907	-14.033	-16.549	8.251	-3.108	-2.628	-0.038
20	A	20	VAL	0	0.004	0.004	3.091	1.664	2.157	0.009	-0.193	-0.309	0.001
21	A	21	ARG	1	0.839	0.910	4.009	1.597	1.941	0.000	-0.059	-0.285	0.000
22	A	22	GLY	0	0.020	0.012	6.168	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.042	-0.051	9.219	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.867	-0.938	9.921	-0.618	-0.618	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.038	-0.008	7.976	-0.274	-0.274	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.035	-0.023	6.889	0.401	0.401	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.003	-0.010	8.169	-0.539	-0.539	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.029	10.739	0.181	0.181	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.002	0.000	12.451	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.032	0.018	15.553	0.101	0.101	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.974	1.004	18.474	0.337	0.337	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.035	0.025	16.469	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.049	0.019	18.460	0.059	0.059	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.120	-0.067	19.134	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.847	-0.929	16.602	-0.507	-0.507	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.042	-0.012	16.167	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.009	0.019	17.599	0.043	0.043	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.005	-0.018	12.171	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.062	-0.018	13.559	0.092	0.092	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.008	-0.001	11.475	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.923	0.964	12.192	1.051	1.051	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.113	0.084	12.597	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.011	-0.011	12.648	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.010	0.001	15.296	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.006	-0.004	14.929	0.064	0.064	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.096	0.043	9.900	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.006	0.018	10.506	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.853	-0.912	12.903	-0.484	-0.484	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.016	0.015	9.873	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.855	-0.940	6.029	-2.469	-2.469	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.771	0.880	9.334	0.311	0.311	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.046	-0.024	12.676	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.046	0.013	8.214	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.026	0.013	10.278	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.924	0.956	11.403	0.684	0.684	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.014	0.003	12.357	0.080	0.080	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.034	0.021	7.318	0.057	0.057	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.006	0.025	11.628	0.130	0.130	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.867	-0.926	14.521	-0.748	-0.748	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.827	0.890	13.752	1.069	1.069	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.013	-0.021	12.070	0.108	0.108	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.936	0.978	15.186	0.614	0.614	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.872	0.943	18.347	0.649	0.649	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.061	0.038	18.362	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.052	-0.019	13.832	0.038	0.038	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.048	0.021	13.247	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.871	-0.923	5.578	-2.662	-2.662	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.033	-0.025	8.798	0.301	0.301	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.031	0.018	7.536	-0.319	-0.319	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.778	-0.894	7.145	-1.692	-1.692	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.946	-0.977	9.152	0.068	0.068	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.032	0.012	11.944	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.008	-0.014	11.359	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.833	0.927	10.373	0.754	0.754	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.836	-0.907	14.988	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.029	0.009	16.060	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.768	0.863	18.388	0.289	0.289	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.018	-0.013	21.471	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.783	-0.873	22.583	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.032	0.028	25.508	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.811	0.884	27.618	0.180	0.180	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.868	0.942	30.381	0.209	0.209	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.083	-0.074	33.451	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.071	0.036	36.829	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.036	-0.001	39.698	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.025	-0.014	41.977	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.004	-0.029	43.445	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.913	-0.964	45.349	-0.124	-0.124	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.823	-0.885	41.867	-0.140	-0.140	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.015	0.017	46.354	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.874	-0.911	48.957	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-1.096	-1.040	47.095	-0.102	-0.102	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.012	0.001	50.533	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.096	-0.048	44.560	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.052	0.016	47.121	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.027	0.010	40.231	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.004	0.012	41.917	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.867	-0.929	42.834	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.718	0.832	39.791	0.145	0.145	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.033	-0.008	37.693	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.007	-0.003	38.619	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.924	0.978	39.191	0.121	0.121	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.827	-0.878	34.289	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.946	0.952	35.127	0.116	0.116	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.810	0.911	26.735	0.241	0.241	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.087	0.076	31.204	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.006	-0.006	32.635	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.116	-0.065	27.608	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.088	-0.027	27.447	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.831	0.918	24.391	0.248	0.248	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.048	-0.035	25.539	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.013	-0.008	29.785	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.011	-0.008	31.461	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.003	0.006	34.258	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.012	-0.003	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	CAS	0	-0.002	0.033	39.320	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.018	-0.053	42.626	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.030	-0.006	45.013	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.036	-0.060	44.262	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.970	-0.969	50.483	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.061	-0.022	52.318	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.811	-0.910	50.486	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.781	-0.846	50.046	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.068	-0.011	45.573	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.006	-0.040	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.876	-0.924	48.433	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.058	-0.037	42.453	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.020	0.001	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.876	-0.941	46.069	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.034	0.014	46.436	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.028	-0.028	40.808	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.060	-0.029	43.789	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.987	-0.995	46.322	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.035	-0.010	43.112	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.905	0.964	42.212	0.081	0.081	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.878	-0.941	40.711	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.747	0.858	38.395	0.091	0.091	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.030	0.001	37.010	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.001	0.000	36.844	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.066	-0.031	31.490	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.027	0.000	31.642	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.818	-0.914	26.997	-0.204	-0.204	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.035	-0.024	30.753	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.017	-0.002	31.646	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.035	-0.020	32.530	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.049	-0.008	35.112	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.105	0.056	38.863	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.781	-0.856	34.870	-0.221	-0.221	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.002	-0.004	37.942	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.936	-0.974	36.670	-0.214	-0.214	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.037	0.005	39.904	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.972	-0.985	41.295	-0.164	-0.164	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.928	-0.954	40.311	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.024	-0.013	44.295	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.858	-0.914	44.729	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.025	-0.026	41.868	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.040	0.022	45.235	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.080	-0.027	48.271	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.030	0.009	42.984	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.830	-0.898	47.219	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.033	-0.035	43.049	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.039	0.012	47.629	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.825	-0.927	48.161	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.030	0.011	42.532	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.085	-0.061	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.015	-0.018	45.388	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.042	0.031	41.086	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.020	-0.014	39.486	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.815	-0.871	41.110	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.037	-0.007	42.280	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.005	0.003	37.046	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.008	0.002	37.762	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.014	-0.009	32.191	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.038	0.008	33.112	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.031	-0.033	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.023	-0.015	28.802	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.025	0.014	32.186	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.789	0.889	32.367	0.223	0.223	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.014	0.001	35.850	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.795	0.892	36.982	0.186	0.186	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.103	0.056	40.514	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.002	-0.012	44.293	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.005	-0.004	46.807	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.052	-0.047	49.717	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.043	0.009	44.341	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.036	-0.039	48.289	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.027	0.003	43.203	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.029	0.016	46.249	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.760	0.874	48.082	0.077	0.077	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.840	0.893	46.551	0.086	0.086	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.005	0.012	44.937	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.820	0.892	40.692	0.098	0.098	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.006	-0.004	39.219	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.016	0.001	36.065	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.002	0.003	34.770	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.875	0.951	28.993	0.181	0.181	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.063	-0.028	31.303	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.025	0.019	33.367	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.824	-0.900	33.472	-0.216	-0.216	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.011	0.003	36.895	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.006	0.014	35.954	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.021	-0.036	40.381	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.096	0.047	44.133	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.060	0.030	46.558	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.083	-0.027	44.653	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.043	0.028	48.067	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.829	-0.934	50.049	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.046	-0.026	51.370	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.005	0.003	45.627	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.016	0.010	47.028	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.875	-0.940	48.120	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.737	-0.849	47.537	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.031	-0.002	42.781	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.048	-0.021	45.821	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.033	-0.005	48.336	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.002	-0.011	44.839	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.917	-0.950	44.835	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.006	0.007	39.829	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.033	0.009	39.610	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.064	-0.046	34.983	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.005	0.014	34.538	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.851	-0.918	29.666	-0.172	-0.172	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.875	0.948	30.588	0.223	0.223	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.033	0.020	33.729	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.053	-0.032	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.001	0.002	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.011	0.000	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.023	-0.015	42.252	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.066	0.039	45.647	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.007	-0.012	47.159	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.920	-0.973	50.942	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.986	-0.986	53.936	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.093	-0.055	49.965	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.017	-0.005	51.122	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.035	0.004	50.256	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.835	-0.930	52.135	-0.082	-0.082	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.057	0.041	53.834	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.876	-0.932	54.677	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	239	MET	0	0.019	0.010	47.401	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.119	-0.083	50.508	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.020	0.023	49.951	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.050	0.012	46.318	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.759	0.829	47.090	0.081	0.081	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.048	-0.024	47.906	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.007	0.013	43.724	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.019	-0.013	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.002	0.009	43.934	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.833	0.866	41.439	0.069	0.069	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.914	-0.944	42.007	-0.072	-0.072	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.829	0.933	43.748	0.088	0.088	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.020	0.011	39.078	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.016	0.023	38.896	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.062	-0.044	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.017	0.012	33.758	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.807	0.880	29.259	0.158	0.158	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.016	-0.041	28.141	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.046	0.020	33.423	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.034	-0.019	37.075	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.006	0.019	38.698	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.009	0.012	37.991	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.748	-0.907	41.425	-0.142	-0.142	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.049	0.036	43.113	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.810	-0.916	46.499	-0.103	-0.103	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.919	-0.965	49.361	-0.089	-0.089	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.021	-0.018	42.842	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.018	-0.026	45.472	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.024	0.018	47.430	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.016	0.013	43.007	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.037	-0.024	43.128	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.893	-0.925	44.743	-0.081	-0.081	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.007	0.012	45.670	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.023	-0.014	38.967	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.047	-0.021	42.983	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.871	-0.905	45.054	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.015	-0.005	44.172	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.857	-0.929	44.172	-0.081	-0.081	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.025	0.015	39.376	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.025	0.028	38.334	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.066	-0.051	37.949	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.071	-0.035	36.227	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.050	0.000	34.516	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.861	-0.919	27.834	-0.207	-0.207	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.052	-0.044	30.203	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	284	MET	0	0.010	0.023	32.574	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.811	-0.892	34.831	-0.202	-0.202	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.002	-0.010	36.740	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.030	-0.029	36.392	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.058	0.028	38.535	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.039	0.025	40.423	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.034	-0.008	43.819	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.070	-0.027	41.055	0.004	0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.046	-0.011	44.714	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.733	-0.863	46.240	-0.117	-0.117	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.879	-0.908	47.293	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.037	0.021	46.048	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.006	-0.012	42.978	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.763	0.832	43.879	0.096	0.096	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.008	0.017	46.171	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.009	-0.005	39.475	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.028	-0.016	40.718	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.867	-0.914	43.336	-0.086	-0.086	0.000	0.000	0.000	0.000
302	A	302	HIS	1	0.788	0.880	44.461	0.091	0.091	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.095	0.056	38.666	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.953	-0.978	39.944	-0.087	-0.087	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.915	0.960	41.174	0.084	0.084	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.064	0.041	37.632	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.829	0.908	35.948	0.084	0.084	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.059	-0.023	33.625	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.012	0.016	32.237	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.773	0.858	24.870	0.222	0.222	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.074	-0.052	28.715	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.057	0.027	30.664	0.011	0.011	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.063	-0.041	32.957	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	314	MET	0	0.040	0.010	34.419	0.013	0.013	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.780	0.886	31.456	0.258	0.258	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.022	0.021	36.070	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.028	0.009	38.691	0.010	0.010	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.061	0.031	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.016	0.005	40.567	0.005	0.005	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.029	-0.014	43.841	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.888	-0.970	41.471	-0.138	-0.138	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.977	-0.984	41.751	-0.108	-0.108	0.000	0.000	0.000	0.000
323	A	323	MET	0	0.024	0.033	43.167	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.852	0.913	38.631	0.151	0.151	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.816	0.905	38.548	0.131	0.131	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.847	-0.896	39.326	-0.105	-0.105	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.043	0.021	37.933	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.024	-0.025	32.155	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.847	0.934	34.765	0.114	0.114	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.079	-0.056	37.195	0.010	0.010	0.000	0.000	0.000	0.000
331	A	331	LEU	0	0.029	0.028	35.561	0.007	0.007	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.056	-0.025	32.573	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.010	0.018	29.838	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.755	0.887	26.214	0.279	0.279	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.089	0.042	29.345	0.009	0.009	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.887	-0.937	30.278	-0.291	-0.291	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.064	0.041	32.846	0.009	0.009	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.054	-0.039	32.787	0.004	0.004	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.803	-0.900	35.026	-0.229	-0.229	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.063	-0.031	37.571	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.006	0.006	40.624	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.901	-0.931	43.819	-0.118	-0.118	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.014	-0.031	46.793	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.898	-0.940	49.393	-0.109	-0.109	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.961	-0.971	51.505	-0.092	-0.092	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.920	-0.941	53.390	-0.087	-0.087	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.087	-0.056	49.371	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	SER	0	0.003	-0.027	49.177	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.169	-0.092	51.363	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.056	-0.037	52.918	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.008	0.011	49.133	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.037	0.034	47.185	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.026	-0.045	45.257	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.969	-0.989	38.131	-0.195	-0.195	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.089	-0.061	40.308	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.802	-0.858	43.801	-0.113	-0.113	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.138	-0.053	43.433	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:1:MET)