FMO DATABASE

FMODB ID: 63QQZ

Calculation Name: 2RA8-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	358
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5680581.173895
FMO2-HF: Nuclear repulsion	5535736.018762
FMO2-HF: Total energy	-144845.155133
FMO2-MP2: Total energy	-145260.512531

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.
-17.348	-15.365	9.295	-5.36	-5.917	-0.045

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 : -0.028 / 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	0.903	0.966	2.688	-0.022	3.563	0.895	-1.880	-2.599	-0.003
4	A	4	VAL	0	0.013	-0.008	4.449	0.755	0.872	0.000	-0.017	-0.101	0.000
5	A	5	PHE	0	-0.008	-0.001	7.464	0.204	0.204	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.027	0.006	10.617	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.037	-0.008	14.099	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.040	-0.046	17.600	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.784	-0.868	20.693	-0.375	-0.375	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.010	-0.001	24.314	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.853	0.915	26.552	0.268	0.268	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.088	-0.046	21.726	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.109	0.071	20.790	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.889	0.935	18.170	0.624	0.624	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.035	0.032	12.431	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.034	-0.024	10.145	0.047	0.047	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.035	-0.004	8.262	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.003	-0.004	7.020	0.524	0.524	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.806	-0.922	1.892	-15.924	-18.371	8.392	-3.277	-2.667	-0.043
20	A	20	VAL	0	0.008	0.021	3.195	1.826	2.197	0.007	-0.123	-0.255	0.001
21	A	21	ARG	1	0.906	0.958	3.951	1.077	1.406	0.001	-0.061	-0.269	0.000
22	A	22	GLY	0	0.020	0.017	6.194	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.030	-0.026	9.360	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.865	-0.934	9.817	-0.563	-0.563	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.049	-0.020	8.100	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.023	-0.034	7.117	0.395	0.395	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.021	0.008	8.186	-0.538	-0.538	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.080	-0.051	10.925	0.213	0.213	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.017	-0.003	12.572	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.043	0.024	15.684	0.108	0.108	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.956	0.996	17.998	0.349	0.349	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.033	0.020	16.145	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.048	0.023	17.859	0.063	0.063	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.132	-0.068	18.876	0.048	0.048	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.843	-0.927	16.974	-0.554	-0.554	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.050	-0.018	16.401	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.012	-0.010	17.528	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.018	0.007	12.423	-0.181	-0.181	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.056	-0.014	13.610	0.067	0.067	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.034	0.019	11.595	-0.194	-0.194	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.895	0.957	12.417	1.053	1.053	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.101	0.065	12.723	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.034	-0.026	12.682	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.007	-0.003	15.340	0.044	0.044	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.025	0.002	15.226	0.064	0.064	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.081	0.031	10.296	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.017	0.018	10.743	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.872	-0.936	12.930	-0.416	-0.416	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.014	0.020	9.966	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.858	-0.940	6.194	-1.564	-1.564	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.802	0.905	9.427	0.215	0.215	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.041	-0.027	12.478	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.035	0.003	8.050	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.026	0.014	10.119	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.918	0.953	11.475	0.600	0.600	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.002	0.012	11.882	0.050	0.050	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.027	0.016	7.204	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.002	0.006	11.476	0.128	0.128	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.982	-0.988	14.147	-0.637	-0.637	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.927	0.959	13.122	1.081	1.081	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.007	0.002	11.779	0.105	0.105	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.940	0.983	14.784	0.574	0.574	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.858	0.923	17.863	0.641	0.641	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.069	0.043	17.987	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.083	-0.034	13.561	0.023	0.023	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.068	0.024	12.819	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.898	-0.947	5.046	-2.768	-2.740	0.000	-0.002	-0.026	0.000
68	A	68	THR	0	-0.037	-0.035	8.814	0.312	0.312	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.040	0.018	6.893	-0.360	-0.360	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.859	-0.960	6.681	-1.795	-1.795	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.971	-0.987	8.500	0.091	0.091	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.033	0.020	11.146	0.058	0.058	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.020	-0.010	11.187	0.029	0.029	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.848	0.931	10.657	0.759	0.759	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.916	-0.948	14.183	-0.264	-0.264	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.067	-0.008	15.631	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.899	0.941	17.983	0.289	0.289	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.070	-0.035	21.302	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.899	-0.946	22.664	-0.298	-0.298	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.028	0.031	25.022	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.797	0.877	27.135	0.203	0.203	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.933	0.969	30.005	0.224	0.224	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.088	-0.046	33.034	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.042	0.010	36.412	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.001	0.019	39.015	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.005	0.012	41.464	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.074	0.023	43.055	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.927	-0.968	44.904	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.810	-0.899	41.454	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.037	0.032	45.891	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.922	-0.952	48.508	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-1.108	-1.041	46.853	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.020	-0.014	50.180	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.096	-0.047	43.945	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.101	0.056	46.446	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.016	-0.003	39.942	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.027	0.028	41.489	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.856	-0.925	42.604	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.711	0.839	38.436	0.156	0.156	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.054	-0.025	37.179	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.004	-0.004	38.212	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.917	0.981	37.688	0.137	0.137	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.815	-0.913	33.756	-0.191	-0.191	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.960	0.970	34.386	0.139	0.139	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.889	0.953	27.733	0.255	0.255	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.043	0.053	30.740	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.004	-0.009	32.353	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.123	-0.071	27.052	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.080	-0.020	27.129	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.985	0.999	25.007	0.236	0.236	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.012	-0.005	25.614	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.011	0.002	29.464	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.020	-0.002	31.581	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.003	-0.002	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.005	-0.006	37.838	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	CAS	0	0.022	0.039	38.898	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.013	-0.029	42.258	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.004	-0.002	44.682	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.044	-0.049	43.787	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.949	-0.966	49.970	-0.089	-0.089	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.069	-0.026	51.727	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.860	-0.931	50.634	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.810	-0.900	49.858	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.093	-0.032	45.265	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.063	0.002	46.880	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.889	-0.922	48.164	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.081	-0.040	42.141	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.009	-0.012	44.436	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.894	-0.940	45.771	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.055	0.004	45.774	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.055	-0.034	40.224	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.055	-0.023	43.383	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.001	-0.997	45.881	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.095	-0.052	42.886	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.946	1.006	41.819	0.081	0.081	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.911	-0.975	40.319	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.847	0.931	38.243	0.103	0.103	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.009	-0.004	36.582	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.005	0.003	36.613	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.083	-0.039	30.855	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.033	0.000	31.475	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.891	-0.966	27.122	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.045	-0.027	30.249	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.025	0.003	31.175	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.049	-0.019	32.383	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.034	-0.029	34.730	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.109	0.051	38.425	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.858	-0.901	34.273	-0.229	-0.229	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.001	-0.002	37.442	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.981	-1.004	37.072	-0.211	-0.211	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.016	-0.004	39.944	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.969	-0.994	41.412	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.969	-0.959	40.177	-0.168	-0.168	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.031	-0.009	44.199	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.910	-0.940	44.751	-0.128	-0.128	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.023	-0.004	41.843	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.011	0.004	45.127	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.018	-0.006	48.094	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.059	0.002	42.827	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.871	-0.937	47.066	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.048	-0.037	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.049	0.016	47.171	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.853	-0.941	47.793	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.023	-0.002	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.044	-0.019	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.009	-0.006	45.292	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.036	0.032	40.822	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.040	-0.024	39.416	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.847	-0.912	40.865	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.063	-0.049	42.159	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.015	0.008	36.707	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.022	-0.015	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.007	-0.012	32.618	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.044	0.015	32.700	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.022	-0.022	28.476	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.016	-0.007	28.385	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.040	0.011	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.920	0.977	31.375	0.234	0.234	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.018	0.008	35.630	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.900	0.973	38.097	0.177	0.177	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.067	0.033	40.351	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.046	-0.074	44.116	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.041	0.031	46.654	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.020	-0.012	49.717	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.040	0.007	43.873	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.029	-0.019	47.497	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.008	0.003	42.875	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.033	-0.016	45.614	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.949	0.993	47.406	0.071	0.071	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.845	0.914	45.911	0.085	0.085	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.017	0.006	44.194	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.834	0.906	40.043	0.098	0.098	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.002	-0.008	38.404	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.006	0.003	35.521	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.010	0.000	34.141	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.933	0.976	28.118	0.168	0.168	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.027	-0.009	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.018	0.022	32.978	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.951	-0.978	33.451	-0.208	-0.208	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	-0.008	36.578	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.013	-0.002	35.786	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.058	0.008	40.243	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.077	0.028	43.932	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.072	0.042	46.477	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.141	-0.060	44.394	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.074	0.040	47.851	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.809	-0.908	49.664	-0.085	-0.085	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.038	-0.025	51.239	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.029	0.019	45.146	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.029	0.011	46.666	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.949	-0.986	47.741	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.823	-0.908	47.015	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	0.000	42.702	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.074	-0.034	45.337	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.042	-0.023	47.669	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.054	-0.048	44.231	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.928	-0.941	44.036	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.009	-0.008	39.049	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.032	0.015	39.010	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.077	-0.056	34.064	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.009	0.015	33.866	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.937	-0.988	28.963	-0.163	-0.163	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.924	0.971	29.837	0.222	0.222	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.027	0.018	33.287	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.043	-0.023	34.143	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.009	0.002	37.214	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.000	-0.001	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.030	-0.021	42.016	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.053	0.048	45.378	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.021	-0.001	46.884	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.916	-0.991	50.545	-0.080	-0.080	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-1.001	-0.976	53.598	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.089	-0.063	50.211	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.004	0.000	50.723	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.057	-0.003	49.981	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.812	-0.924	51.703	-0.080	-0.080	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.029	0.012	53.438	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.913	-0.950	54.554	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	239	MET	0	0.036	0.014	47.153	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.086	-0.049	50.185	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.040	0.034	49.431	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.039	0.003	45.817	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.877	0.944	46.572	0.075	0.075	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.039	-0.019	47.395	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.011	0.000	43.202	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.036	-0.010	42.153	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.035	0.020	43.399	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.932	0.956	41.104	0.062	0.062	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.977	-0.989	41.698	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.857	0.953	43.242	0.081	0.081	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.002	-0.003	38.551	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.021	0.019	38.717	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.067	-0.047	33.579	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.019	0.005	33.439	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.878	0.943	27.881	0.154	0.154	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.068	-0.053	28.074	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.049	0.020	33.018	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.044	-0.026	36.617	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.025	37.947	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.008	-0.018	37.545	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.760	-0.906	40.992	-0.136	-0.136	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.042	0.031	42.779	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.810	-0.930	46.098	-0.099	-0.099	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.944	-0.972	49.013	-0.084	-0.084	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.014	-0.002	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.032	-0.020	45.168	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.027	0.023	47.092	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.020	0.016	42.412	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.033	-0.019	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.938	-0.972	44.212	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.016	0.001	45.373	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.018	-0.015	38.454	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.073	-0.035	42.430	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.935	-0.971	44.451	-0.070	-0.070	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.003	0.012	43.470	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.881	-0.962	44.075	-0.073	-0.073	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.004	0.007	38.918	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.017	0.010	38.030	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.066	-0.053	37.625	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.081	-0.035	35.587	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.054	0.001	33.866	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.946	-0.988	27.860	-0.184	-0.184	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.047	-0.041	29.913	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	284	MET	0	0.000	0.025	32.298	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.805	-0.904	34.405	-0.194	-0.194	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.012	-0.019	36.046	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.055	-0.035	36.010	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.078	0.027	38.133	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.074	0.060	39.970	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.033	-0.007	43.344	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.059	-0.020	40.503	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.094	0.042	44.385	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.724	-0.866	45.551	-0.109	-0.109	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.960	-0.971	46.724	-0.083	-0.083	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.025	0.010	45.805	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.021	-0.022	42.403	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.865	0.927	43.558	0.087	0.087	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.023	0.019	45.611	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.004	-0.009	39.318	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.045	-0.023	40.933	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.937	-0.950	43.309	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	302	HIS	1	0.801	0.891	44.253	0.081	0.081	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.098	0.049	38.757	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.992	-1.006	39.591	-0.075	-0.075	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.895	0.944	40.370	0.074	0.074	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.088	0.047	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.870	0.947	35.642	0.067	0.067	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.043	-0.011	33.428	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.037	0.002	32.065	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.856	0.910	25.417	0.207	0.207	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.105	-0.065	28.352	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.072	0.048	30.412	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.050	-0.026	32.288	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	314	MET	0	0.027	0.004	33.782	0.013	0.013	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.838	0.939	31.268	0.249	0.249	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.040	0.037	35.503	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.042	-0.008	38.373	0.012	0.012	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.103	0.051	41.487	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.037	-0.021	39.851	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.031	-0.004	43.561	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.929	-0.998	41.699	-0.124	-0.124	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.959	-0.988	41.817	-0.097	-0.097	0.000	0.000	0.000	0.000
323	A	323	MET	0	0.029	0.031	42.773	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.911	0.964	38.214	0.150	0.150	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.879	0.947	37.879	0.135	0.135	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.871	-0.927	38.921	-0.095	-0.095	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.019	0.002	38.003	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.012	-0.015	32.912	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.854	0.933	34.896	0.099	0.099	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.047	-0.029	37.102	0.007	0.007	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.012	0.006	35.335	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.049	-0.019	32.570	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.009	0.021	30.005	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.896	0.955	24.994	0.280	0.280	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.052	0.017	29.225	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.936	-0.952	30.710	-0.260	-0.260	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.044	0.022	32.399	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.112	-0.065	32.700	0.006	0.006	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.813	-0.921	34.804	-0.215	-0.215	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.070	-0.026	37.215	0.004	0.004	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.022	-0.019	40.273	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.927	-0.969	43.424	-0.114	-0.114	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.029	-0.010	46.556	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.892	-0.946	48.537	-0.103	-0.103	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.950	-0.964	51.419	-0.083	-0.083	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.951	-0.980	53.509	-0.081	-0.081	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.104	-0.067	49.593	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.044	-0.036	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.055	-0.026	51.274	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.053	-0.020	52.795	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.034	-0.006	48.904	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.038	0.034	46.857	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.070	-0.056	44.752	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.934	-0.983	37.816	-0.192	-0.192	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.108	-0.062	40.024	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.797	-0.871	43.349	-0.109	-0.109	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.089	-0.031	43.587	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	NME	0	-0.046	-0.019	44.432	-0.002	-0.002	0.000	0.000	0.000	0.000

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