FMO DATABASE

FMODB ID: VRN11

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	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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5675415.325736
FMO2-HF: Nuclear repulsion	5530589.131059
FMO2-HF: Total energy	-144826.194677
FMO2-MP2: Total energy	-145241.488283

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.
-15.401	-14.696	9.057	-4.853	-4.908	-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 : -0.019 / q_NPA : -0.009

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	0.899	0.967	3.074	1.664	4.514	0.067	-1.330	-1.587	0.003
4	A	4	VAL	0	0.011	-0.009	5.162	0.605	0.701	-0.001	-0.007	-0.087	0.000
5	A	5	PHE	0	-0.006	0.000	8.012	0.155	0.155	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.025	0.005	11.194	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.038	-0.009	14.682	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.038	-0.046	18.138	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.786	-0.867	21.226	-0.388	-0.388	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.011	-0.001	24.816	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.853	0.915	27.120	0.274	0.274	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.087	-0.045	22.370	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.105	0.069	21.446	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.888	0.934	18.927	0.629	0.629	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.038	0.033	13.140	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.041	-0.025	10.821	0.050	0.050	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.030	-0.003	8.731	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.006	-0.005	6.919	0.512	0.512	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.807	-0.921	1.875	-15.391	-18.387	8.981	-3.305	-2.680	-0.043
20	A	20	VAL	0	0.009	0.021	3.123	1.729	2.140	0.009	-0.141	-0.279	0.001
21	A	21	ARG	1	0.909	0.960	3.897	1.079	1.423	0.001	-0.070	-0.275	0.000
22	A	22	GLY	0	0.017	0.016	6.159	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.030	-0.027	9.320	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.867	-0.935	9.776	-0.518	-0.518	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.048	-0.020	8.036	-0.239	-0.239	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.025	-0.035	7.102	0.387	0.387	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.023	0.009	8.149	-0.525	-0.525	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.079	-0.051	10.889	0.210	0.210	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.020	-0.002	12.557	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.041	0.024	15.668	0.101	0.101	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.954	0.996	18.813	0.339	0.339	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.029	0.019	16.849	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.049	0.021	18.532	0.059	0.059	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.131	-0.067	19.358	0.048	0.048	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.841	-0.926	16.997	-0.518	-0.518	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.050	-0.019	16.411	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.010	-0.009	17.518	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.018	0.006	12.406	-0.171	-0.171	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.057	-0.014	13.581	0.061	0.061	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.032	0.018	11.556	-0.188	-0.188	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.897	0.958	12.365	1.026	1.026	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.100	0.064	12.662	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.032	-0.025	12.613	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.010	-0.002	15.272	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.023	0.002	15.194	0.063	0.063	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.078	0.031	10.280	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.018	0.018	10.696	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.871	-0.936	12.865	-0.419	-0.419	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.015	0.021	9.893	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.861	-0.940	6.149	-1.482	-1.482	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.802	0.905	9.348	0.196	0.196	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.043	-0.028	12.391	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.042	0.006	7.944	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.020	0.012	10.016	-0.130	-0.130	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.918	0.953	11.368	0.612	0.612	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.013	11.798	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.029	0.017	7.634	0.049	0.049	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.000	0.004	11.948	0.119	0.119	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.984	-0.989	14.475	-0.650	-0.650	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.934	0.961	13.719	1.083	1.083	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.002	0.000	12.405	0.102	0.102	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.941	0.983	15.300	0.598	0.598	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.858	0.924	18.348	0.657	0.657	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.069	0.044	18.460	0.039	0.039	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.080	-0.033	14.001	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.065	0.024	13.223	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.899	-0.947	5.627	-2.844	-2.844	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.036	-0.035	9.257	0.287	0.287	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.043	0.019	7.051	-0.325	-0.325	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.861	-0.960	6.855	-1.598	-1.598	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.972	-0.988	9.210	0.064	0.064	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.034	0.020	11.678	0.054	0.054	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.023	-0.009	11.928	0.033	0.033	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.843	0.929	10.832	0.684	0.684	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.914	-0.948	14.694	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.069	-0.008	16.207	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.901	0.942	18.653	0.283	0.283	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.069	-0.034	22.016	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.900	-0.947	23.156	-0.309	-0.309	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.030	0.032	25.645	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.796	0.877	27.760	0.203	0.203	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.931	0.970	30.680	0.225	0.225	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.089	-0.047	33.711	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.045	0.010	37.109	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.000	0.020	39.726	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.009	0.011	42.248	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.079	0.025	43.821	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.927	-0.969	45.399	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.811	-0.900	42.248	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.039	0.032	46.687	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.921	-0.952	49.275	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-1.111	-1.042	47.527	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.019	-0.014	50.970	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.096	-0.046	44.721	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.101	0.057	47.138	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.019	-0.001	40.635	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.026	0.028	42.104	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.859	-0.927	43.281	-0.105	-0.105	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.713	0.839	39.211	0.156	0.156	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.055	-0.025	37.832	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.003	-0.003	38.893	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.916	0.980	38.424	0.136	0.136	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.816	-0.913	34.493	-0.189	-0.189	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.961	0.970	35.107	0.135	0.135	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.888	0.953	28.500	0.252	0.252	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.043	0.052	31.404	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.006	-0.008	32.955	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.123	-0.071	27.682	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.082	-0.021	27.718	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.987	1.000	25.445	0.246	0.246	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.005	-0.004	26.054	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.004	0.000	29.990	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.025	-0.003	32.160	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.005	-0.001	34.635	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.007	-0.007	38.442	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	CAS	0	0.026	0.040	39.536	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.016	-0.029	42.830	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.008	-0.003	45.344	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.041	-0.048	44.513	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.951	-0.965	50.664	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.068	-0.025	52.385	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.860	-0.930	51.270	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.812	-0.900	50.432	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.089	-0.030	45.837	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.060	0.001	47.446	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.889	-0.922	48.799	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.081	-0.040	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.011	-0.011	45.002	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.896	-0.941	46.303	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.052	0.003	46.371	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.054	-0.035	40.752	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.053	-0.023	43.925	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.000	-0.997	46.375	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.095	-0.050	43.452	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.947	1.006	42.246	0.088	0.088	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.915	-0.977	40.790	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.851	0.933	38.785	0.105	0.105	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.008	-0.004	37.101	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.005	0.002	37.076	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.084	-0.040	31.353	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.031	0.001	32.029	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.892	-0.966	27.473	-0.208	-0.208	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.046	-0.028	30.677	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.021	0.002	31.598	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.043	-0.018	32.924	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.036	-0.028	35.225	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.107	0.050	38.936	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.859	-0.903	34.883	-0.233	-0.233	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.004	0.000	38.018	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.981	-1.004	37.694	-0.214	-0.214	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.012	-0.006	40.550	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.971	-0.995	41.897	-0.164	-0.164	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.967	-0.958	40.834	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.031	-0.009	44.858	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.911	-0.940	45.335	-0.132	-0.132	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.024	-0.003	42.308	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.011	0.003	45.637	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.021	-0.007	48.625	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.059	0.001	43.363	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.869	-0.937	47.609	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.044	-0.036	43.226	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.045	0.015	47.676	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.854	-0.942	48.241	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.027	0.000	42.506	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.024	-0.012	44.698	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.002	-0.008	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.042	0.035	41.275	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.044	-0.025	39.778	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.847	-0.913	41.217	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.065	-0.050	42.568	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.013	0.007	37.119	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.021	-0.015	37.836	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.006	-0.011	32.964	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.048	0.014	33.002	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.018	-0.021	28.769	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.016	-0.008	28.735	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.041	0.012	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.918	0.977	31.801	0.244	0.244	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.016	0.007	36.027	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.901	0.974	38.618	0.182	0.182	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.070	0.035	40.815	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.050	-0.076	44.587	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.042	0.033	47.080	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.021	-0.013	50.187	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.043	0.005	44.260	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.027	-0.017	47.900	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.008	0.002	43.215	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.049	-0.022	45.947	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.950	0.993	47.795	0.078	0.078	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.835	0.911	46.273	0.092	0.092	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.013	0.007	44.635	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.843	0.909	40.425	0.107	0.107	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.002	-0.008	38.863	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.006	0.002	35.912	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.009	0.000	34.535	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.934	0.977	28.578	0.189	0.189	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.028	-0.010	31.298	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.018	0.023	33.432	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.950	-0.977	33.832	-0.221	-0.221	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.005	-0.008	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.012	-0.001	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.060	0.008	40.629	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.072	0.027	44.324	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.076	0.043	46.882	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.147	-0.061	44.796	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.073	0.040	48.255	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.808	-0.907	50.089	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.040	-0.027	51.692	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.029	0.019	45.534	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.034	0.013	47.144	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.955	-0.988	48.216	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.819	-0.907	47.411	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	0.000	43.183	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.074	-0.035	45.812	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.042	-0.023	48.196	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.050	-0.046	44.676	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.929	-0.941	44.542	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.006	-0.009	39.556	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.033	0.016	39.539	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.077	-0.056	34.595	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.008	0.015	34.419	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.939	-0.988	29.540	-0.189	-0.189	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.926	0.971	30.317	0.238	0.238	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.025	0.018	33.849	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.040	-0.022	34.650	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.005	0.001	37.719	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.002	0.000	36.394	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.032	-0.022	42.457	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.056	0.047	45.820	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.024	0.001	47.297	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.921	-0.992	50.957	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.997	-0.976	53.995	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.086	-0.061	50.620	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.008	-0.002	51.134	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.059	-0.003	50.410	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.810	-0.923	52.125	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.030	0.013	53.910	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.911	-0.949	55.063	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	239	MET	0	0.034	0.014	47.715	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.087	-0.050	50.784	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.040	0.034	49.969	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.040	0.004	46.363	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.878	0.944	47.189	0.083	0.083	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.039	-0.019	48.040	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.013	-0.001	43.777	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.036	-0.010	42.786	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.034	0.020	44.008	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.935	0.958	41.593	0.076	0.076	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.977	-0.990	42.208	-0.075	-0.075	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.858	0.953	43.844	0.092	0.092	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.002	-0.002	39.182	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.020	0.019	39.271	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.067	-0.047	34.134	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.020	0.005	34.014	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.876	0.943	28.400	0.181	0.181	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.066	-0.053	28.679	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.049	0.020	33.669	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.048	-0.027	37.250	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.006	0.026	38.535	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.016	-0.021	38.072	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.752	-0.903	41.516	-0.143	-0.143	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.045	0.033	43.251	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.814	-0.930	46.606	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.946	-0.973	49.526	-0.091	-0.091	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.017	-0.001	42.741	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.027	-0.022	45.799	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.028	0.023	47.741	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.018	0.016	43.033	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.034	-0.020	43.247	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.937	-0.972	44.816	-0.084	-0.084	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.013	0.002	46.017	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.017	-0.014	39.075	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.074	-0.036	42.886	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.937	-0.972	44.929	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.006	0.013	43.995	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.883	-0.961	44.523	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.002	0.006	39.462	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.023	0.011	38.503	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.071	-0.055	38.055	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.079	-0.035	35.961	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.051	0.003	34.304	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.949	-0.989	28.307	-0.217	-0.217	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.047	-0.042	30.520	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.003	0.025	32.894	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.797	-0.902	34.961	-0.209	-0.209	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.015	-0.020	36.673	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.056	-0.035	36.562	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.083	0.030	38.680	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.067	0.057	40.446	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.038	-0.005	43.854	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.057	-0.019	41.056	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.095	0.038	44.847	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.721	-0.863	45.854	-0.119	-0.119	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.961	-0.975	47.113	-0.091	-0.091	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.027	0.011	46.388	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.017	-0.020	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.861	0.925	44.042	0.097	0.097	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.023	0.018	46.122	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.003	-0.008	39.826	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.043	-0.022	41.289	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.938	-0.950	43.679	-0.084	-0.084	0.000	0.000	0.000	0.000
302	A	302	HIS	1	0.802	0.892	44.611	0.094	0.094	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.097	0.049	39.038	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.992	-1.007	39.864	-0.091	-0.091	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.896	0.944	40.612	0.086	0.086	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.087	0.048	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.871	0.947	35.925	0.086	0.086	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.045	-0.012	33.673	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.034	0.003	32.383	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.854	0.910	25.838	0.241	0.241	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.107	-0.067	28.921	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.078	0.050	30.953	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.051	-0.026	32.903	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	314	MET	0	0.029	0.005	34.412	0.013	0.013	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.834	0.937	31.745	0.261	0.261	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.046	0.039	36.002	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.046	-0.010	38.785	0.012	0.012	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.101	0.047	41.922	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.045	-0.023	40.201	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.037	0.002	43.922	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.941	-1.002	41.996	-0.133	-0.133	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.959	-0.989	42.065	-0.106	-0.106	0.000	0.000	0.000	0.000
323	A	323	MET	0	0.028	0.031	43.027	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.909	0.963	38.545	0.159	0.159	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.876	0.946	38.101	0.145	0.145	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.872	-0.927	39.069	-0.107	-0.107	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.019	0.002	38.354	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.011	-0.015	33.148	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.855	0.933	35.085	0.113	0.113	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.047	-0.029	37.228	0.006	0.006	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.014	0.006	35.706	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.048	-0.019	32.760	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.009	0.021	30.328	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.896	0.955	25.520	0.307	0.307	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.049	0.015	29.686	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.935	-0.952	31.153	-0.276	-0.276	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.045	0.022	32.829	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.110	-0.064	33.121	0.007	0.007	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.813	-0.921	35.281	-0.224	-0.224	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.074	-0.028	37.696	0.004	0.004	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.020	-0.018	40.711	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.918	-0.955	43.897	-0.120	-0.120	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.014	-0.029	47.011	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.901	-0.944	48.918	-0.110	-0.110	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.939	-0.960	51.700	-0.089	-0.089	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.923	-0.943	53.727	-0.085	-0.085	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.092	-0.068	49.464	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.023	-0.024	49.360	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.155	-0.073	51.514	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.027	-0.015	53.096	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.040	-0.013	49.341	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.049	0.042	47.335	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.068	-0.056	45.186	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.936	-0.983	38.193	-0.200	-0.200	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.110	-0.062	40.448	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.802	-0.873	43.754	-0.115	-0.115	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.125	-0.046	44.049	0.004	0.004	0.000	0.000	0.000	0.000

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