FMO DATABASE

FMODB ID: N235Q

Calculation Name: 2DYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-dimethylarsinoyl-cysteine

ligand 3-letter code: CAF

PDB ID: 2DYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q15080

Base Structure: X-ray

Registration Date: 2023-09-26

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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4293304.41174
FMO2-HF: Nuclear repulsion	4170797.65192
FMO2-HF: Total energy	-122506.759821
FMO2-MP2: Total energy	-122861.838881

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
2.026	5.12	0.437	-1.369	-2.163	0.001

Interaction energy analysis for fragmet #1(A:9:ALA)

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 : 0.011

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	11	SER	0	0.049	0.010	3.607	0.018	1.644	-0.001	-0.750	-0.875	0.002
4	A	12	ASP	-1	-0.939	-0.963	2.767	0.864	1.913	0.438	-0.429	-1.058	-0.002
5	A	13	PHE	0	0.036	0.009	3.934	0.991	1.410	0.000	-0.190	-0.230	0.001
6	A	14	GLU	-1	-0.902	-0.964	5.863	-1.493	-1.493	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.097	-0.060	6.611	0.626	0.626	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.011	0.021	8.183	0.274	0.274	0.000	0.000	0.000	0.000
9	A	17	PRO	0	0.021	0.020	10.801	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.824	-0.940	14.058	-0.508	-0.508	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.813	-0.877	15.656	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.006	0.002	11.505	0.054	0.054	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.007	0.000	14.807	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	22	ILE	0	0.011	0.002	11.251	0.002	0.002	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.045	-0.027	12.802	0.044	0.044	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.019	0.015	15.581	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.039	-0.026	18.853	0.043	0.043	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.033	-0.015	21.843	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.046	-0.021	25.558	0.001	0.001	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.866	-0.921	27.630	0.002	0.002	0.000	0.000	0.000	0.000
21	A	29	ILE	0	-0.062	-0.041	30.530	0.005	0.005	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.765	-0.848	33.179	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.851	-0.896	36.081	0.019	0.019	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.881	0.938	36.185	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.810	0.867	39.488	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.028	0.008	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	35	PHE	0	0.031	0.004	39.190	0.000	0.000	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.000	-0.018	40.934	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.002	0.017	41.220	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	HIS	0	-0.090	-0.053	35.721	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	PHE	0	0.096	0.032	35.175	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.053	-0.023	31.828	0.005	0.005	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.020	-0.009	28.118	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.028	0.024	29.073	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.002	-0.014	22.839	0.005	0.005	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.817	-0.884	22.360	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	45	VAL	0	-0.006	-0.012	18.873	0.014	0.014	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.864	0.925	16.648	0.176	0.176	0.000	0.000	0.000	0.000
39	A	47	THR	0	0.026	0.009	15.986	0.020	0.020	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.828	0.925	9.910	1.002	1.002	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.008	0.013	13.836	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.053	-0.019	16.627	0.026	0.026	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.006	0.002	18.197	0.031	0.031	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.809	0.874	19.916	0.075	0.075	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.038	-0.029	21.061	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.015	0.006	24.204	0.006	0.006	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.020	0.007	23.393	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.001	0.004	27.345	0.005	0.005	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.791	0.889	25.057	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	ARG	1	0.899	0.945	29.041	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.078	0.016	28.844	0.002	0.002	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.832	0.879	29.461	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	61	GLN	0	0.070	0.035	27.587	0.004	0.004	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.042	0.029	23.357	0.002	0.002	0.000	0.000	0.000	0.000
55	A	63	HIS	0	0.016	0.003	25.124	0.011	0.011	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.027	-0.010	27.074	0.007	0.007	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.022	0.020	20.347	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.047	-0.034	22.566	0.006	0.006	0.000	0.000	0.000	0.000
59	A	67	SER	0	0.011	-0.004	23.527	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.841	0.926	23.682	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.005	-0.004	18.022	0.005	0.005	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.863	-0.946	21.327	0.188	0.188	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.978	-0.982	23.422	0.096	0.096	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.766	0.860	19.435	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	73	PHE	0	-0.033	-0.030	16.747	0.012	0.012	0.000	0.000	0.000	0.000
66	A	74	GLY	0	-0.027	0.008	20.528	0.032	0.032	0.000	0.000	0.000	0.000
67	A	84	CAF	0	0.041	0.020	12.018	0.053	0.053	0.000	0.000	0.000	0.000
68	A	85	THR	0	-0.059	-0.049	13.202	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	86	LEU	0	0.029	0.033	15.967	0.009	0.009	0.000	0.000	0.000	0.000
70	A	87	PRO	0	-0.013	0.011	16.433	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	88	THR	0	0.006	-0.009	19.356	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	89	LEU	0	-0.012	-0.009	23.132	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	90	PRO	0	0.015	0.003	25.305	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.021	0.013	28.154	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	92	LYS	1	0.826	0.910	29.483	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	93	VAL	0	0.045	0.020	34.183	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	94	TYR	0	0.014	-0.006	30.220	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	95	VAL	0	-0.023	-0.007	36.310	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	96	GLY	0	0.052	0.025	40.085	0.000	0.000	0.000	0.000	0.000	0.000
80	A	97	VAL	0	-0.004	0.007	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	98	LYS	1	0.881	0.914	39.998	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	99	GLN	0	-0.003	0.009	37.973	0.000	0.000	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.874	-0.933	36.690	0.050	0.050	0.000	0.000	0.000	0.000
84	A	101	ILE	0	-0.035	-0.009	35.986	0.005	0.005	0.000	0.000	0.000	0.000
85	A	102	ALA	0	-0.024	-0.002	33.366	0.006	0.006	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.796	-0.923	31.992	0.037	0.037	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.003	0.010	31.541	0.007	0.007	0.000	0.000	0.000	0.000
88	A	105	ARG	1	0.804	0.894	29.346	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.021	0.029	26.986	0.009	0.009	0.000	0.000	0.000	0.000
90	A	107	PRO	0	-0.002	-0.008	25.247	0.006	0.006	0.000	0.000	0.000	0.000
91	A	108	ALA	0	0.016	0.010	23.781	0.013	0.013	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.001	0.003	23.301	0.015	0.015	0.000	0.000	0.000	0.000
93	A	110	ASN	0	0.055	0.024	21.518	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	111	ALA	0	-0.011	0.001	19.378	0.009	0.009	0.000	0.000	0.000	0.000
95	A	112	TYR	0	0.017	0.018	18.463	0.027	0.027	0.000	0.000	0.000	0.000
96	A	113	MET	0	-0.007	-0.003	18.299	0.015	0.015	0.000	0.000	0.000	0.000
97	A	114	LYS	1	0.913	0.962	15.289	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	115	SER	0	-0.007	-0.002	13.793	0.047	0.047	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.013	-0.009	13.761	0.062	0.062	0.000	0.000	0.000	0.000
100	A	117	LEU	0	-0.050	-0.031	13.020	0.021	0.021	0.000	0.000	0.000	0.000
101	A	118	SER	0	-0.037	-0.015	9.661	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.071	-0.018	9.136	0.228	0.228	0.000	0.000	0.000	0.000
103	A	120	PRO	0	0.041	0.019	7.096	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	121	VAL	0	0.060	0.030	6.355	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	122	TRP	0	-0.043	-0.027	8.790	-0.113	-0.113	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.028	-0.012	11.554	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.018	0.002	9.682	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	125	MET	0	-0.038	-0.023	12.601	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	126	ASP	-1	-0.807	-0.897	14.307	0.091	0.091	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.923	-0.958	17.238	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.777	-0.866	20.576	0.054	0.054	0.000	0.000	0.000	0.000
112	A	129	VAL	0	0.007	0.004	16.027	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.827	0.897	15.392	0.142	0.142	0.000	0.000	0.000	0.000
114	A	131	ILE	0	0.014	0.003	19.137	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	132	PHE	0	-0.049	-0.012	21.281	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	133	PHE	0	0.037	-0.006	17.676	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	134	TYR	0	-0.002	0.011	20.075	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	135	GLN	0	-0.074	-0.042	22.872	0.007	0.007	0.000	0.000	0.000	0.000
119	A	136	SER	0	-0.007	-0.019	26.152	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	137	PRO	0	0.062	0.004	29.041	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	138	TYR	0	0.067	0.042	32.476	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	139	ASP	-1	-0.787	-0.840	28.365	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	140	SER	0	-0.053	-0.040	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.797	-0.893	32.146	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	142	GLN	0	-0.009	-0.023	33.230	0.005	0.005	0.000	0.000	0.000	0.000
126	A	143	VAL	0	0.009	0.027	30.489	0.002	0.002	0.000	0.000	0.000	0.000
127	A	144	PRO	0	0.004	-0.008	33.886	0.001	0.001	0.000	0.000	0.000	0.000
128	A	145	GLN	0	-0.001	0.009	37.228	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	ALA	0	0.023	0.010	35.253	0.002	0.002	0.000	0.000	0.000	0.000
130	A	147	LEU	0	0.008	-0.008	34.504	0.001	0.001	0.000	0.000	0.000	0.000
131	A	148	ARG	1	0.896	0.950	37.917	0.030	0.030	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.861	0.912	36.803	0.005	0.005	0.000	0.000	0.000	0.000
133	A	150	LEU	0	0.005	0.014	35.859	0.002	0.002	0.000	0.000	0.000	0.000
134	A	151	ARG	1	0.867	0.944	40.079	0.018	0.018	0.000	0.000	0.000	0.000
135	A	152	PRO	0	0.083	0.063	42.047	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	153	ARG	1	0.876	0.928	41.646	0.026	0.026	0.000	0.000	0.000	0.000
137	A	169	ARG	1	0.847	0.916	44.810	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	170	MET	0	-0.048	-0.003	47.560	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	ALA	0	0.007	0.001	50.100	0.001	0.001	0.000	0.000	0.000	0.000
140	A	172	ALA	0	0.049	0.013	53.102	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	173	PRO	0	-0.025	0.000	52.907	0.000	0.000	0.000	0.000	0.000	0.000
142	A	174	ARG	1	0.936	0.978	56.016	0.001	0.001	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.015	0.002	59.819	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	GLU	-1	-0.898	-0.951	63.193	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	177	ALA	0	0.001	0.013	66.915	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	178	LEU	0	-0.020	-0.005	69.846	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	PHE	0	-0.031	-0.024	72.347	0.000	0.000	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.803	-0.891	73.497	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.047	-0.021	70.290	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.008	0.004	73.524	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	GLY	0	0.014	0.004	72.044	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ASN	0	-0.068	-0.058	72.708	0.000	0.000	0.000	0.000	0.000	0.000
153	A	185	SER	0	-0.029	-0.028	70.253	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.935	0.946	70.280	0.004	0.004	0.000	0.000	0.000	0.000
155	A	187	LEU	0	0.017	0.024	63.475	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.801	-0.861	66.240	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	189	LEU	0	-0.043	-0.010	64.942	0.001	0.001	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.036	-0.031	68.195	0.000	0.000	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.037	-0.015	68.653	0.001	0.001	0.000	0.000	0.000	0.000
160	A	192	LYS	1	0.882	0.920	71.867	0.001	0.001	0.000	0.000	0.000	0.000
161	A	193	ALA	0	0.012	0.003	72.526	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.001	-0.004	71.721	0.001	0.001	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.801	-0.865	68.894	0.000	0.000	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.039	-0.020	63.478	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	197	ILE	0	-0.028	-0.002	63.045	0.001	0.001	0.000	0.000	0.000	0.000
166	A	198	PHE	0	0.007	-0.007	57.973	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.034	-0.016	57.522	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	LEU	0	-0.020	-0.003	55.903	0.000	0.000	0.000	0.000	0.000	0.000
169	A	201	SER	0	0.060	0.022	54.579	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	202	ARG	1	0.910	0.959	55.523	0.014	0.014	0.000	0.000	0.000	0.000
171	A	203	ILE	0	-0.023	0.007	56.499	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	204	ASN	0	0.014	-0.012	58.803	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.864	0.927	60.315	0.015	0.015	0.000	0.000	0.000	0.000
174	A	206	ASP	-1	-0.820	-0.903	62.124	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	207	TRP	0	0.014	0.026	63.335	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.007	-0.001	59.530	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.903	-0.954	57.226	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	210	GLY	0	0.018	-0.007	59.728	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	THR	0	-0.026	-0.022	59.846	0.000	0.000	0.000	0.000	0.000	0.000
180	A	212	VAL	0	0.011	-0.003	62.689	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	ARG	1	0.840	0.882	65.147	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	GLY	0	0.075	0.054	63.730	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.013	0.010	64.645	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	THR	0	0.009	-0.016	60.681	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.012	0.018	63.448	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	ILE	0	-0.015	-0.005	62.511	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	PHE	0	-0.005	-0.010	62.364	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.031	0.034	65.354	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.014	-0.016	62.445	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.008	-0.015	65.784	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	PHE	0	0.013	0.007	69.024	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	VAL	0	-0.021	-0.004	64.625	0.001	0.001	0.000	0.000	0.000	0.000
193	A	225	LYS	1	0.907	0.973	64.497	0.004	0.004	0.000	0.000	0.000	0.000
194	A	226	ILE	0	0.031	0.004	59.551	0.001	0.001	0.000	0.000	0.000	0.000
195	A	227	LEU	0	-0.091	-0.044	61.634	0.000	0.000	0.000	0.000	0.000	0.000
196	A	228	LYS	1	0.807	0.897	51.997	0.006	0.006	0.000	0.000	0.000	0.000
197	A	229	ASP	-1	-0.784	-0.884	55.620	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	230	PHE	0	-0.022	-0.029	52.392	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	PRO	0	-0.039	-0.023	48.045	0.000	0.000	0.000	0.000	0.000	0.000
200	A	232	GLU	-1	-0.880	-0.924	47.824	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.804	-0.890	45.535	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.938	-0.975	42.674	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	235	ASP	-1	-0.880	-0.922	42.082	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	236	PRO	0	-0.015	-0.013	38.789	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	THR	0	-0.108	-0.079	40.796	0.003	0.003	0.000	0.000	0.000	0.000
206	A	238	ASN	0	-0.004	0.002	39.362	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	239	TRP	0	0.007	-0.010	43.356	0.003	0.003	0.000	0.000	0.000	0.000
208	A	240	LEU	0	-0.008	-0.006	45.662	0.000	0.000	0.000	0.000	0.000	0.000
209	A	241	ARG	1	0.807	0.882	47.561	0.004	0.004	0.000	0.000	0.000	0.000
210	A	242	CYS	0	-0.061	-0.024	50.618	0.001	0.001	0.000	0.000	0.000	0.000
211	A	243	TYR	0	0.024	0.010	52.937	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	244	TYR	0	-0.092	-0.057	56.050	0.002	0.002	0.000	0.000	0.000	0.000
213	A	245	TYR	0	-0.041	-0.041	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.859	-0.920	61.458	0.008	0.008	0.000	0.000	0.000	0.000
215	A	247	ASP	-1	-0.880	-0.933	64.418	0.009	0.009	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.057	-0.032	67.885	0.000	0.000	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.015	0.004	65.408	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	SER	0	0.014	0.008	61.619	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	THR	0	-0.009	0.002	61.027	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	252	ILE	0	0.013	-0.005	55.891	0.000	0.000	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.819	0.914	53.264	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.774	-0.845	51.488	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	255	ILE	0	-0.038	-0.029	48.101	0.001	0.001	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.035	0.035	46.918	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	VAL	0	-0.034	-0.036	41.625	0.003	0.003	0.000	0.000	0.000	0.000
226	A	258	GLU	-1	-0.793	-0.886	40.269	0.003	0.003	0.000	0.000	0.000	0.000
227	A	259	GLU	-1	-0.831	-0.905	37.017	0.022	0.022	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.763	-0.856	33.321	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	261	LEU	0	0.053	0.041	36.387	0.004	0.004	0.000	0.000	0.000	0.000
230	A	262	SER	0	-0.029	-0.041	34.173	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	SER	0	-0.099	-0.057	35.075	0.004	0.004	0.000	0.000	0.000	0.000
232	A	264	THR	0	0.016	-0.011	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	265	PRO	0	-0.060	-0.004	37.078	0.003	0.003	0.000	0.000	0.000	0.000
234	A	266	LEU	0	0.007	-0.004	37.440	0.002	0.002	0.000	0.000	0.000	0.000
235	A	267	LEU	0	0.023	0.006	40.746	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	268	LYS	1	0.869	0.909	42.245	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	269	ASP	-1	-0.751	-0.822	40.025	0.032	0.032	0.000	0.000	0.000	0.000
238	A	270	LEU	0	0.022	0.014	43.505	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	271	LEU	0	0.015	0.031	46.066	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	272	GLU	-1	-0.815	-0.897	45.642	0.024	0.024	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.050	-0.026	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	274	THR	0	0.008	-0.024	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	275	ARG	1	0.802	0.904	51.310	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.803	0.886	46.188	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.870	-0.919	50.700	0.007	0.007	0.000	0.000	0.000	0.000
246	A	278	PHE	0	-0.011	-0.027	53.499	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	279	GLN	0	-0.084	-0.032	55.709	0.000	0.000	0.000	0.000	0.000	0.000
248	A	280	ARG	1	0.802	0.867	57.152	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	281	GLU	-1	-0.793	-0.910	54.463	0.023	0.023	0.000	0.000	0.000	0.000
250	A	282	ASP	-1	-0.838	-0.883	56.204	0.016	0.016	0.000	0.000	0.000	0.000
251	A	283	ILE	0	0.053	0.044	53.843	0.000	0.000	0.000	0.000	0.000	0.000
252	A	284	ALA	0	-0.045	-0.020	54.440	0.002	0.002	0.000	0.000	0.000	0.000
253	A	285	LEU	0	-0.006	0.007	48.996	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	286	ASN	0	0.020	-0.009	51.810	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TYR	0	0.019	-0.007	47.322	0.000	0.000	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.812	0.915	51.297	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.813	-0.895	49.661	0.009	0.009	0.000	0.000	0.000	0.000
258	A	290	ALA	0	0.015	0.002	48.057	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	291	GLU	-1	-0.914	-0.938	50.166	0.001	0.001	0.000	0.000	0.000	0.000
260	A	292	GLY	0	-0.027	-0.042	53.410	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	ASP	-1	-0.915	-0.934	54.588	0.009	0.009	0.000	0.000	0.000	0.000
262	A	294	LEU	0	-0.036	-0.016	54.206	0.000	0.000	0.000	0.000	0.000	0.000
263	A	295	VAL	0	0.019	0.012	49.387	0.001	0.001	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.865	0.926	50.907	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	297	LEU	0	-0.023	-0.009	46.381	0.001	0.001	0.000	0.000	0.000	0.000
266	A	298	LEU	0	-0.067	-0.039	48.257	0.000	0.000	0.000	0.000	0.000	0.000
267	A	299	SER	0	0.020	0.006	43.571	0.003	0.003	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.803	-0.919	40.493	0.037	0.037	0.000	0.000	0.000	0.000
269	A	301	GLU	-1	-0.784	-0.870	38.876	0.033	0.033	0.000	0.000	0.000	0.000
270	A	302	ASP	-1	-0.739	-0.855	41.395	0.026	0.026	0.000	0.000	0.000	0.000
271	A	303	VAL	0	-0.028	-0.016	41.581	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	304	ALA	0	0.017	0.010	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	305	LEU	0	-0.020	-0.006	40.039	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	306	MET	0	-0.009	0.017	42.364	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.057	-0.038	38.834	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	308	ARG	1	0.824	0.884	37.544	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	309	GLN	0	-0.032	-0.021	39.932	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	310	ALA	0	0.010	-0.008	43.340	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	311	ARG	1	0.806	0.918	36.908	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	312	GLY	0	0.031	0.017	40.133	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.031	-0.001	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	314	PRO	0	-0.001	-0.012	44.535	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	315	SER	0	0.013	0.021	42.788	0.001	0.001	0.000	0.000	0.000	0.000
284	A	316	GLN	0	0.001	-0.006	44.810	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	LYS	1	0.821	0.886	44.678	0.026	0.026	0.000	0.000	0.000	0.000
286	A	318	ARG	1	0.843	0.923	40.262	0.020	0.020	0.000	0.000	0.000	0.000
287	A	319	LEU	0	-0.021	-0.018	44.471	0.002	0.002	0.000	0.000	0.000	0.000
288	A	320	PHE	0	0.025	0.005	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	321	PRO	0	0.005	0.013	41.844	0.000	0.000	0.000	0.000	0.000	0.000
290	A	322	TRP	0	0.033	0.017	41.125	0.001	0.001	0.000	0.000	0.000	0.000
291	A	323	LYS	1	0.815	0.892	46.236	0.000	0.000	0.000	0.000	0.000	0.000
292	A	324	LEU	0	0.013	0.013	47.055	0.001	0.001	0.000	0.000	0.000	0.000
293	A	325	HIS	0	0.010	0.020	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	326	ILE	0	-0.020	0.001	52.277	0.001	0.001	0.000	0.000	0.000	0.000
295	A	327	THR	0	0.055	0.022	55.672	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	328	GLN	0	0.065	0.023	58.332	0.001	0.001	0.000	0.000	0.000	0.000
297	A	329	LYS	1	0.769	0.866	55.847	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	330	ASP	-1	-0.922	-0.941	60.718	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)