FMO DATABASE

FMODB ID: 14YGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5677520.915763
FMO2-HF: Nuclear repulsion	5532692.681316
FMO2-HF: Total energy	-144828.234446
FMO2-MP2: Total energy	-145243.555692

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.
-14.75	-13.59	9.108	-4.978	-5.291	-0.038

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 : -0.018 / q_NPA : -0.008

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	0.883	0.943	2.760	0.952	4.257	0.405	-1.560	-2.150	0.002
4	A	4	VAL	0	0.003	-0.016	4.760	0.623	0.727	-0.001	-0.011	-0.092	0.000
5	A	5	PHE	0	-0.001	0.001	7.773	0.156	0.156	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.019	0.003	10.878	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.026	-0.004	14.387	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.080	-0.072	17.843	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.782	-0.873	20.955	-0.370	-0.370	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.025	0.008	24.550	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.859	0.917	26.863	0.265	0.265	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.084	-0.031	21.961	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.077	0.042	21.125	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.869	0.930	18.647	0.613	0.613	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.025	0.026	12.869	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.020	-0.020	10.444	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.021	-0.005	8.755	-0.172	-0.172	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.015	-0.005	7.314	0.470	0.470	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.755	-0.878	1.885	-14.265	-17.189	8.700	-3.245	-2.531	-0.040
20	A	20	VAL	0	0.007	0.019	3.336	1.683	2.028	0.004	-0.107	-0.242	0.000
21	A	21	ARG	1	0.846	0.913	4.020	1.653	1.983	0.000	-0.055	-0.276	0.000
22	A	22	GLY	0	0.017	0.014	6.190	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.036	-0.034	9.396	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.857	-0.935	9.981	-0.570	-0.570	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.051	-0.019	8.158	-0.263	-0.263	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.021	-0.030	7.096	0.379	0.379	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.009	-0.001	8.185	-0.513	-0.513	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.030	10.902	0.177	0.177	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.002	-0.021	12.525	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.042	0.026	15.657	0.098	0.098	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.967	1.000	18.440	0.330	0.330	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.039	0.021	16.261	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.040	0.017	18.369	0.057	0.057	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.117	-0.059	19.372	0.047	0.047	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.852	-0.931	16.944	-0.508	-0.508	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.040	-0.009	16.298	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.002	0.011	17.480	0.043	0.043	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.018	-0.007	12.178	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.058	-0.015	13.580	0.081	0.081	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.013	0.008	11.520	-0.188	-0.188	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.909	0.958	12.441	1.000	1.000	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.100	0.071	12.778	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.026	-0.022	12.761	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.006	-0.003	15.433	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.020	0.002	15.213	0.063	0.063	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.077	0.029	10.291	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.019	0.020	10.783	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.847	-0.915	13.017	-0.440	-0.440	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.016	0.020	10.020	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.857	-0.941	6.098	-1.927	-1.927	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.773	0.881	9.530	0.251	0.251	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.051	-0.027	12.613	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.042	0.008	8.164	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.024	0.016	10.240	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.925	0.955	11.578	0.622	0.622	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.019	0.003	12.200	0.068	0.068	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.038	0.022	7.337	0.059	0.059	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.005	0.005	11.614	0.125	0.125	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.871	-0.929	14.213	-0.715	-0.715	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.839	0.906	13.394	1.052	1.052	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.006	0.000	11.958	0.102	0.102	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.922	0.977	15.067	0.594	0.594	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.868	0.935	18.083	0.640	0.640	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.066	0.041	18.207	0.037	0.037	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.060	-0.022	13.761	0.032	0.032	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.055	0.020	13.170	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.879	-0.927	5.519	-2.668	-2.668	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.032	-0.029	9.040	0.291	0.291	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.045	0.022	7.164	-0.321	-0.321	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.773	-0.900	7.016	-1.674	-1.674	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.974	-0.990	9.003	0.086	0.086	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.030	0.014	11.565	0.051	0.051	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.036	-0.001	11.605	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.820	0.915	10.248	0.764	0.764	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.835	-0.908	14.678	-0.222	-0.222	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.051	0.007	15.950	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.793	0.880	18.449	0.298	0.298	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.051	-0.026	21.762	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.844	-0.917	22.004	-0.291	-0.291	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.036	0.037	25.399	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.788	0.875	27.489	0.189	0.189	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.872	0.927	30.385	0.211	0.211	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.087	-0.069	33.400	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.051	0.015	36.799	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.010	0.023	39.398	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.021	-0.006	41.851	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.013	-0.025	43.463	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.921	-0.969	45.442	-0.123	-0.123	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.807	-0.869	41.895	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.043	0.032	46.337	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.867	-0.905	48.931	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-1.112	-1.040	47.332	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.019	-0.012	50.643	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.103	-0.054	44.456	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.074	0.039	47.143	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.020	0.007	40.289	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.024	0.022	41.647	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.858	-0.928	43.041	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.704	0.818	39.560	0.147	0.147	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.053	-0.025	37.674	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.002	0.006	38.634	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.992	38.734	0.126	0.126	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.808	-0.875	34.087	-0.181	-0.181	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.968	0.972	34.910	0.126	0.126	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.878	0.950	26.795	0.256	0.256	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.049	0.052	31.169	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.013	-0.005	32.712	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.129	-0.071	27.510	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.090	-0.023	27.514	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.873	0.932	24.972	0.233	0.233	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.017	-0.015	25.407	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.005	0.002	29.761	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.021	-0.005	31.792	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.012	0.006	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.002	-0.009	38.157	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	CAS	0	0.000	0.034	39.224	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.004	-0.047	42.650	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.009	-0.001	45.034	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.032	-0.051	44.072	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.963	-0.977	50.326	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.060	-0.020	52.056	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.844	-0.917	50.912	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.779	-0.848	50.145	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.078	-0.026	45.555	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.033	-0.039	47.186	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.869	-0.920	48.196	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.075	-0.042	42.347	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.011	-0.004	44.761	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.885	-0.943	46.070	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.031	-0.001	46.128	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.050	-0.040	40.681	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.054	-0.021	43.710	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.003	-0.995	46.182	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.104	-0.055	43.277	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.904	0.951	42.014	0.081	0.081	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.922	-0.979	40.629	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.850	0.927	38.614	0.100	0.100	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.009	-0.006	36.912	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.012	0.002	36.905	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.074	-0.038	31.275	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.024	0.006	31.774	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.822	-0.913	27.197	-0.195	-0.195	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.036	-0.018	30.464	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.020	-0.001	31.401	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.048	-0.021	32.423	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.043	-0.019	34.972	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.113	0.057	38.677	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.827	-0.883	34.628	-0.223	-0.223	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.007	0.000	37.712	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.967	-0.981	36.915	-0.206	-0.206	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.052	0.009	40.210	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.984	-0.996	41.397	-0.162	-0.162	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.946	-0.953	40.552	-0.162	-0.162	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.047	-0.006	44.505	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.919	-0.943	45.005	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.026	0.000	41.986	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.010	0.008	45.332	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.035	-0.012	48.312	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.077	-0.009	42.997	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.824	-0.899	47.312	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.056	-0.042	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.052	0.016	47.538	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.838	-0.924	48.013	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.025	-0.001	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.058	-0.039	44.508	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.014	-0.014	45.496	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.033	0.028	41.090	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.022	-0.016	39.505	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.798	-0.859	41.068	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.039	-0.007	42.413	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.024	0.019	36.967	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.021	-0.014	37.688	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.006	-0.008	32.405	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.041	0.009	32.883	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.049	-0.039	29.011	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.011	-0.008	28.502	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.030	0.011	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.799	0.900	32.010	0.221	0.221	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.017	0.007	35.800	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.843	0.943	37.159	0.184	0.184	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.095	0.052	40.546	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.013	-0.012	44.314	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.006	-0.009	46.829	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.036	-0.022	49.930	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.037	0.012	43.978	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.043	-0.044	47.678	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.014	-0.007	42.826	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.052	-0.015	45.786	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.821	0.930	47.646	0.073	0.073	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.825	0.886	46.178	0.086	0.086	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.004	0.017	44.494	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.814	0.886	40.340	0.098	0.098	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.001	-0.009	38.766	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.022	-0.004	35.835	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.002	0.010	34.440	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.936	0.975	28.850	0.166	0.166	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.056	-0.018	31.207	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.031	0.026	33.285	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.823	-0.898	33.387	-0.214	-0.214	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	-0.011	36.782	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.010	-0.003	35.879	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.041	-0.027	40.375	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.063	0.026	44.066	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.051	0.030	46.609	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.099	-0.043	44.580	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.041	0.024	48.027	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.811	-0.921	49.886	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.057	-0.030	51.341	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.030	0.013	45.305	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.025	0.012	46.972	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.869	-0.936	48.046	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.761	-0.869	47.190	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.031	-0.007	42.827	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.060	-0.026	45.671	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.013	48.058	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.032	-0.021	44.490	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.929	-0.947	44.438	-0.074	-0.074	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.009	-0.007	39.472	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.038	0.016	39.418	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.078	-0.052	34.504	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.007	0.015	34.236	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.885	-0.947	29.400	-0.170	-0.170	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.896	0.962	30.082	0.223	0.223	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.022	0.020	33.648	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.040	-0.027	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.002	0.004	37.533	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.008	0.004	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.025	-0.019	42.228	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.061	0.051	45.578	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.027	-0.001	47.047	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.906	-0.981	50.702	-0.081	-0.081	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-1.003	-0.980	53.711	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.088	-0.062	50.135	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.026	-0.008	50.867	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.035	0.005	50.101	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.829	-0.932	51.892	-0.081	-0.081	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.046	0.028	53.692	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.882	-0.921	54.855	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	239	MET	0	0.024	0.011	47.407	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.147	-0.103	50.477	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.024	0.027	49.800	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.051	0.010	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.813	0.876	46.876	0.078	0.078	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.051	-0.023	47.659	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.017	-0.007	43.511	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.030	-0.010	42.330	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.024	0.012	43.659	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.843	0.883	41.265	0.066	0.066	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.929	-0.957	41.934	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.858	0.958	43.575	0.084	0.084	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.008	0.000	38.883	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.029	0.030	38.977	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.074	-0.047	33.966	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.010	0.007	33.713	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.823	0.894	28.808	0.156	0.156	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.028	-0.045	28.054	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.043	0.017	33.296	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.036	-0.016	36.904	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.002	0.027	38.255	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.009	-0.014	37.827	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.751	-0.895	41.304	-0.139	-0.139	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.042	0.031	43.011	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.816	-0.927	46.380	-0.101	-0.101	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.934	-0.971	49.294	-0.086	-0.086	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.006	-0.013	42.522	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.027	-0.022	45.391	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.036	0.024	47.288	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.026	0.019	42.739	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.033	-0.020	42.810	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.909	-0.936	44.384	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.015	0.003	45.575	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.019	-0.014	38.751	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.054	-0.026	42.578	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.904	-0.926	44.565	-0.075	-0.075	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.015	0.017	43.707	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.861	-0.929	44.204	-0.077	-0.077	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.008	0.003	39.179	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.005	0.009	38.187	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.052	-0.039	37.739	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.081	-0.043	35.696	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.053	0.001	34.012	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.866	-0.922	27.744	-0.201	-0.201	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.038	-0.041	30.101	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.002	0.023	32.491	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.790	-0.884	34.672	-0.198	-0.198	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.009	-0.014	36.298	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.041	-0.036	36.275	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.084	0.032	38.410	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.060	0.053	40.196	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.042	-0.009	43.617	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.066	-0.018	40.699	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.065	-0.003	44.570	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.720	-0.853	45.729	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.920	-0.928	46.824	-0.090	-0.090	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.034	0.015	45.958	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.017	-0.019	42.549	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.802	0.875	43.619	0.092	0.092	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.018	0.021	45.779	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.010	-0.012	39.314	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.023	-0.014	40.555	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.908	-0.929	43.299	-0.081	-0.081	0.000	0.000	0.000	0.000
302	A	302	HIS	1	0.815	0.901	44.248	0.087	0.087	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.103	0.052	38.564	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-1.004	-1.013	39.553	-0.083	-0.083	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.914	0.944	40.334	0.079	0.079	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.076	0.043	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.848	0.942	35.614	0.076	0.076	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.047	-0.023	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.033	0.005	32.087	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.764	0.851	24.862	0.216	0.216	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.092	-0.063	28.508	-0.024	-0.024	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.066	0.040	30.536	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.071	-0.044	32.544	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	314	MET	0	0.030	0.007	33.990	0.013	0.013	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.801	0.913	31.486	0.254	0.254	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.028	0.019	35.730	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.045	-0.017	38.407	0.011	0.011	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.074	0.030	41.650	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.020	-0.002	39.993	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.027	-0.017	43.660	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.971	-1.015	41.737	-0.129	-0.129	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.945	-0.977	41.838	-0.102	-0.102	0.000	0.000	0.000	0.000
323	A	323	MET	0	0.021	0.027	42.757	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.871	0.928	38.425	0.146	0.146	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.889	0.950	38.312	0.137	0.137	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.862	-0.907	38.895	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.045	0.019	37.916	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.020	-0.017	32.656	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.855	0.932	34.823	0.107	0.107	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.064	-0.047	36.994	0.007	0.007	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.011	0.006	35.355	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.046	-0.016	32.400	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.016	0.019	29.957	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.883	0.952	25.624	0.284	0.284	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.050	0.012	29.265	0.006	0.006	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.935	-0.931	30.813	-0.267	-0.267	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.058	0.027	32.552	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.102	-0.077	32.846	0.005	0.005	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.804	-0.905	34.740	-0.222	-0.222	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.051	-0.018	37.387	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.019	-0.005	40.418	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.919	-0.937	43.588	-0.116	-0.116	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.006	-0.021	46.703	0.004	0.004	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.911	-0.947	48.828	-0.106	-0.106	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.948	-0.965	51.326	-0.088	-0.088	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.922	-0.943	53.317	-0.084	-0.084	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.100	-0.068	49.402	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	SER	0	0.001	-0.031	49.070	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.168	-0.086	51.175	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.035	-0.021	52.643	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.013	0.004	49.006	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.049	0.044	47.168	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.041	-0.045	44.939	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.936	-0.981	37.766	-0.193	-0.193	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.106	-0.063	39.920	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.808	-0.870	43.461	-0.111	-0.111	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.124	-0.049	43.654	0.003	0.003	0.000	0.000	0.000	0.000

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