FMO DATABASE

FMODB ID: VQM71

Calculation Name: 3HLK-A-Xray372

Preferred Name: Acyl-coenzyme A thioesterase 2, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HLK

Chain ID: A

ChEMBL ID: CHEMBL2189135

UniProt ID: P49753

Base Structure: X-ray

Registration Date: 2023-09-24

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	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6997735.143227
FMO2-HF: Nuclear repulsion	6839496.304111
FMO2-HF: Total energy	-158238.839116
FMO2-MP2: Total energy	-158700.766556

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:58:ARG)

Summations of interaction energy for fragment #1(A:58:ARG)

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.
-5.726	-3.468	-0.002	-1.134	-1.122	0.005

Interaction energy analysis for fragmet #1(A:58:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.990

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	60	PRO	0	0.016	0.008	3.627	-7.568	-5.310	-0.002	-1.134	-1.122	0.005
4	A	61	ALA	0	-0.002	0.001	6.019	1.126	1.126	0.000	0.000	0.000	0.000
5	A	62	ARG	1	0.967	0.975	7.577	24.905	24.905	0.000	0.000	0.000	0.000
6	A	63	MET	0	0.001	-0.001	10.908	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	64	ALA	0	0.002	0.004	14.005	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	65	ALA	0	0.011	0.016	16.379	0.319	0.319	0.000	0.000	0.000	0.000
9	A	66	THR	0	-0.026	-0.013	19.329	0.350	0.350	0.000	0.000	0.000	0.000
10	A	67	LEU	0	0.022	0.012	22.459	0.123	0.123	0.000	0.000	0.000	0.000
11	A	68	ILE	0	-0.038	-0.028	24.330	0.029	0.029	0.000	0.000	0.000	0.000
12	A	69	LEU	0	-0.022	-0.011	28.274	0.136	0.136	0.000	0.000	0.000	0.000
13	A	70	GLU	-1	-0.951	-0.941	32.092	-9.246	-9.246	0.000	0.000	0.000	0.000
14	A	71	PRO	0	0.041	-0.005	34.841	0.087	0.087	0.000	0.000	0.000	0.000
15	A	72	ALA	0	0.031	0.008	32.856	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	73	GLY	0	-0.028	-0.008	34.462	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	74	ARG	1	0.883	0.931	37.384	7.472	7.472	0.000	0.000	0.000	0.000
18	A	75	CYS	0	0.022	0.048	39.630	0.113	0.113	0.000	0.000	0.000	0.000
19	A	76	CYS	0	0.000	-0.007	41.665	0.063	0.063	0.000	0.000	0.000	0.000
20	A	77	TRP	0	0.025	-0.004	42.678	-0.180	-0.180	0.000	0.000	0.000	0.000
21	A	78	ASP	-1	-0.798	-0.877	45.359	-6.589	-6.589	0.000	0.000	0.000	0.000
22	A	79	GLU	-1	-0.844	-0.910	43.295	-7.138	-7.138	0.000	0.000	0.000	0.000
23	A	80	PRO	0	-0.032	-0.020	41.172	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	81	VAL	0	-0.005	-0.019	35.523	0.003	0.003	0.000	0.000	0.000	0.000
25	A	82	ARG	1	0.830	0.897	32.432	9.129	9.129	0.000	0.000	0.000	0.000
26	A	83	ILE	0	-0.002	-0.011	30.447	-0.197	-0.197	0.000	0.000	0.000	0.000
27	A	84	ALA	0	0.033	0.014	27.811	0.023	0.023	0.000	0.000	0.000	0.000
28	A	85	VAL	0	-0.015	-0.004	22.916	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	86	ARG	1	0.859	0.908	21.350	11.811	11.811	0.000	0.000	0.000	0.000
30	A	87	GLY	0	0.023	0.002	17.660	-0.180	-0.180	0.000	0.000	0.000	0.000
31	A	88	LEU	0	-0.019	0.008	17.312	-0.786	-0.786	0.000	0.000	0.000	0.000
32	A	89	ALA	0	-0.020	-0.016	16.186	-0.465	-0.465	0.000	0.000	0.000	0.000
33	A	90	PRO	0	-0.001	-0.018	16.569	0.765	0.765	0.000	0.000	0.000	0.000
34	A	91	GLU	-1	-0.959	-0.975	19.696	-13.028	-13.028	0.000	0.000	0.000	0.000
35	A	92	GLN	0	-0.029	-0.012	18.291	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	93	PRO	0	-0.036	-0.003	21.556	0.527	0.527	0.000	0.000	0.000	0.000
37	A	94	VAL	0	0.018	-0.001	22.687	-0.480	-0.480	0.000	0.000	0.000	0.000
38	A	95	THR	0	0.017	-0.007	25.270	0.703	0.703	0.000	0.000	0.000	0.000
39	A	96	LEU	0	-0.033	0.001	27.427	-0.331	-0.331	0.000	0.000	0.000	0.000
40	A	97	ARG	1	0.851	0.878	29.631	10.543	10.543	0.000	0.000	0.000	0.000
41	A	98	ALA	0	0.008	0.016	31.816	-0.199	-0.199	0.000	0.000	0.000	0.000
42	A	99	SER	0	0.020	0.010	33.647	0.224	0.224	0.000	0.000	0.000	0.000
43	A	100	LEU	0	0.008	0.019	36.266	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	101	ARG	1	0.889	0.946	38.296	7.989	7.989	0.000	0.000	0.000	0.000
45	A	102	ASP	-1	-0.749	-0.871	41.567	-6.767	-6.767	0.000	0.000	0.000	0.000
46	A	103	GLU	-1	-0.746	-0.875	45.117	-6.496	-6.496	0.000	0.000	0.000	0.000
47	A	104	LYS	1	0.863	0.939	47.525	6.158	6.158	0.000	0.000	0.000	0.000
48	A	105	GLY	0	0.005	0.009	44.150	0.024	0.024	0.000	0.000	0.000	0.000
49	A	106	ALA	0	-0.023	-0.009	43.549	-0.166	-0.166	0.000	0.000	0.000	0.000
50	A	107	LEU	0	-0.012	-0.001	37.598	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	108	PHE	0	-0.002	-0.004	40.956	0.184	0.184	0.000	0.000	0.000	0.000
52	A	109	GLN	0	-0.003	-0.029	34.483	-0.131	-0.131	0.000	0.000	0.000	0.000
53	A	110	ALA	0	0.022	0.038	36.879	0.216	0.216	0.000	0.000	0.000	0.000
54	A	111	HIS	0	0.028	0.005	32.796	-0.375	-0.375	0.000	0.000	0.000	0.000
55	A	112	ALA	0	0.008	0.019	32.793	0.291	0.291	0.000	0.000	0.000	0.000
56	A	113	ARG	1	0.943	0.994	29.696	9.204	9.204	0.000	0.000	0.000	0.000
57	A	114	TYR	0	0.040	0.014	28.564	0.330	0.330	0.000	0.000	0.000	0.000
58	A	115	ARG	1	0.918	0.953	24.215	11.951	11.951	0.000	0.000	0.000	0.000
59	A	116	ALA	0	-0.015	0.016	22.723	0.345	0.345	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.715	-0.866	24.254	-12.074	-12.074	0.000	0.000	0.000	0.000
61	A	118	THR	0	0.032	-0.007	22.300	-0.550	-0.550	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.041	-0.022	20.380	-0.672	-0.672	0.000	0.000	0.000	0.000
63	A	120	GLY	0	-0.021	0.008	19.564	-0.554	-0.554	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.842	-0.890	20.598	-11.639	-11.639	0.000	0.000	0.000	0.000
65	A	122	LEU	0	-0.010	-0.003	23.734	0.232	0.232	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.763	-0.861	26.698	-9.769	-9.769	0.000	0.000	0.000	0.000
67	A	124	LEU	0	0.033	0.004	29.824	0.163	0.163	0.000	0.000	0.000	0.000
68	A	125	GLU	-1	-0.886	-0.936	33.037	-8.130	-8.130	0.000	0.000	0.000	0.000
69	A	126	ARG	1	0.731	0.855	27.373	10.820	10.820	0.000	0.000	0.000	0.000
70	A	127	ALA	0	-0.027	-0.009	30.209	0.011	0.011	0.000	0.000	0.000	0.000
71	A	128	PRO	0	-0.025	-0.014	32.337	0.124	0.124	0.000	0.000	0.000	0.000
72	A	129	ALA	0	0.014	0.014	33.384	-0.303	-0.303	0.000	0.000	0.000	0.000
73	A	130	LEU	0	-0.039	-0.030	30.396	0.233	0.233	0.000	0.000	0.000	0.000
74	A	131	GLY	0	0.021	0.007	34.561	0.191	0.191	0.000	0.000	0.000	0.000
75	A	132	GLY	0	-0.038	-0.014	34.828	-0.315	-0.315	0.000	0.000	0.000	0.000
76	A	133	SER	0	0.007	-0.012	36.487	0.114	0.114	0.000	0.000	0.000	0.000
77	A	134	PHE	0	-0.014	-0.002	36.156	0.269	0.269	0.000	0.000	0.000	0.000
78	A	135	ALA	0	-0.012	-0.006	37.829	-0.239	-0.239	0.000	0.000	0.000	0.000
79	A	136	GLY	0	0.033	0.017	37.962	0.230	0.230	0.000	0.000	0.000	0.000
80	A	137	LEU	0	-0.014	-0.009	35.882	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.786	-0.879	37.880	-7.210	-7.210	0.000	0.000	0.000	0.000
82	A	139	PRO	0	0.032	0.025	36.659	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	140	MET	0	0.011	0.033	37.159	-0.193	-0.193	0.000	0.000	0.000	0.000
84	A	141	GLY	0	0.035	0.020	39.076	0.129	0.129	0.000	0.000	0.000	0.000
85	A	142	LEU	0	-0.041	-0.032	32.979	0.084	0.084	0.000	0.000	0.000	0.000
86	A	143	LEU	0	-0.004	-0.001	37.465	0.009	0.009	0.000	0.000	0.000	0.000
87	A	144	TRP	0	-0.040	-0.041	40.450	0.165	0.165	0.000	0.000	0.000	0.000
88	A	145	ALA	0	-0.019	-0.009	40.345	0.183	0.183	0.000	0.000	0.000	0.000
89	A	146	LEU	0	-0.095	-0.027	38.770	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	147	GLU	-1	-0.914	-0.968	41.409	-7.050	-7.050	0.000	0.000	0.000	0.000
91	A	148	PRO	0	-0.076	-0.026	42.216	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.895	-0.961	40.579	-7.666	-7.666	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.916	0.963	42.904	6.697	6.697	0.000	0.000	0.000	0.000
94	A	151	PRO	0	0.091	0.030	46.464	0.063	0.063	0.000	0.000	0.000	0.000
95	A	152	LEU	0	-0.036	-0.026	48.911	0.090	0.090	0.000	0.000	0.000	0.000
96	A	153	VAL	0	-0.048	-0.006	47.931	0.126	0.126	0.000	0.000	0.000	0.000
97	A	154	ARG	1	0.910	0.958	49.613	5.836	5.836	0.000	0.000	0.000	0.000
98	A	155	LEU	0	-0.005	0.007	45.251	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	156	VAL	0	-0.087	-0.049	48.934	0.174	0.174	0.000	0.000	0.000	0.000
100	A	157	LYS	1	0.835	0.912	46.748	6.643	6.643	0.000	0.000	0.000	0.000
101	A	158	ARG	1	0.858	0.913	50.203	6.102	6.102	0.000	0.000	0.000	0.000
102	A	159	ASP	-1	-0.765	-0.836	50.492	-6.074	-6.074	0.000	0.000	0.000	0.000
103	A	160	VAL	0	0.002	-0.010	49.990	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	161	ARG	1	0.819	0.871	49.877	5.949	5.949	0.000	0.000	0.000	0.000
105	A	162	THR	0	-0.021	0.004	45.642	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	163	PRO	0	0.001	0.005	41.990	0.122	0.122	0.000	0.000	0.000	0.000
107	A	164	LEU	0	-0.034	-0.007	42.676	0.036	0.036	0.000	0.000	0.000	0.000
108	A	165	ALA	0	-0.012	-0.007	37.307	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	166	VAL	0	-0.003	-0.008	35.606	0.090	0.090	0.000	0.000	0.000	0.000
110	A	167	GLU	-1	-0.836	-0.911	32.294	-9.686	-9.686	0.000	0.000	0.000	0.000
111	A	168	LEU	0	-0.003	-0.005	30.805	0.113	0.113	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.811	-0.876	27.519	-10.924	-10.924	0.000	0.000	0.000	0.000
113	A	170	VAL	0	0.026	0.003	23.546	0.282	0.282	0.000	0.000	0.000	0.000
114	A	171	LEU	0	-0.017	-0.020	23.895	-0.512	-0.512	0.000	0.000	0.000	0.000
115	A	172	ASP	-1	-0.864	-0.941	18.664	-15.851	-15.851	0.000	0.000	0.000	0.000
116	A	173	GLY	0	0.059	0.040	22.238	0.280	0.280	0.000	0.000	0.000	0.000
117	A	174	HIS	0	-0.137	-0.091	24.017	0.492	0.492	0.000	0.000	0.000	0.000
118	A	175	ASP	-1	-0.890	-0.934	25.191	-11.604	-11.604	0.000	0.000	0.000	0.000
119	A	176	PRO	0	-0.058	-0.026	28.228	0.071	0.071	0.000	0.000	0.000	0.000
120	A	177	ASP	-1	-0.924	-0.961	28.463	-10.466	-10.466	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.040	-0.020	27.247	-0.325	-0.325	0.000	0.000	0.000	0.000
122	A	179	GLY	0	0.088	0.053	23.014	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	180	ARG	1	0.887	0.946	15.515	17.728	17.728	0.000	0.000	0.000	0.000
124	A	181	LEU	0	0.011	0.005	21.613	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	182	LEU	0	-0.082	-0.041	18.155	-0.823	-0.823	0.000	0.000	0.000	0.000
126	A	183	CYS	0	-0.049	-0.017	20.238	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	184	GLN	0	0.050	0.009	22.985	0.074	0.074	0.000	0.000	0.000	0.000
128	A	185	THR	0	-0.018	-0.003	26.570	-0.149	-0.149	0.000	0.000	0.000	0.000
129	A	186	ARG	1	0.869	0.940	29.325	8.993	8.993	0.000	0.000	0.000	0.000
130	A	187	HIS	0	0.031	0.021	32.957	0.195	0.195	0.000	0.000	0.000	0.000
131	A	188	GLU	-1	-0.862	-0.925	35.483	-7.983	-7.983	0.000	0.000	0.000	0.000
132	A	189	ARG	1	0.805	0.881	38.828	7.716	7.716	0.000	0.000	0.000	0.000
133	A	190	TYR	0	-0.029	-0.049	40.534	0.153	0.153	0.000	0.000	0.000	0.000
134	A	191	PHE	0	0.058	0.007	45.129	0.051	0.051	0.000	0.000	0.000	0.000
135	A	192	LEU	0	-0.018	0.021	48.629	0.158	0.158	0.000	0.000	0.000	0.000
136	A	193	PRO	0	0.013	0.011	48.729	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	194	PRO	0	0.012	-0.007	47.429	0.062	0.062	0.000	0.000	0.000	0.000
138	A	195	GLY	0	0.008	0.005	49.331	0.086	0.086	0.000	0.000	0.000	0.000
139	A	196	VAL	0	-0.039	-0.010	52.457	0.133	0.133	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.763	0.851	54.225	5.248	5.248	0.000	0.000	0.000	0.000
141	A	198	ARG	1	0.814	0.869	55.510	5.653	5.653	0.000	0.000	0.000	0.000
142	A	199	GLU	-1	-0.891	-0.952	57.818	-5.256	-5.256	0.000	0.000	0.000	0.000
143	A	200	PRO	0	-0.052	-0.033	60.412	0.046	0.046	0.000	0.000	0.000	0.000
144	A	201	VAL	0	0.011	0.012	62.999	0.061	0.061	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.811	0.849	62.971	4.984	4.984	0.000	0.000	0.000	0.000
146	A	203	VAL	0	0.036	0.032	69.420	0.039	0.039	0.000	0.000	0.000	0.000
147	A	204	GLY	0	0.035	0.023	72.639	0.014	0.014	0.000	0.000	0.000	0.000
148	A	205	ARG	1	0.859	0.911	74.473	4.143	4.143	0.000	0.000	0.000	0.000
149	A	206	VAL	0	0.006	0.017	69.675	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	207	ARG	1	0.787	0.865	67.230	4.549	4.549	0.000	0.000	0.000	0.000
151	A	208	GLY	0	0.057	0.014	64.580	0.000	0.000	0.000	0.000	0.000	0.000
152	A	209	THR	0	-0.071	-0.041	59.073	0.032	0.032	0.000	0.000	0.000	0.000
153	A	210	LEU	0	-0.035	-0.003	61.913	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	211	PHE	0	-0.016	-0.004	55.398	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	212	LEU	0	0.020	0.010	58.843	0.075	0.075	0.000	0.000	0.000	0.000
156	A	213	PRO	0	0.029	0.029	56.464	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	214	PRO	0	0.013	0.012	53.743	0.080	0.080	0.000	0.000	0.000	0.000
158	A	215	GLU	-1	-0.962	-0.951	56.798	-5.131	-5.131	0.000	0.000	0.000	0.000
159	A	216	PRO	0	-0.042	-0.028	58.273	-0.093	-0.093	0.000	0.000	0.000	0.000
160	A	217	GLY	0	0.049	0.041	61.683	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	218	PRO	0	-0.049	-0.043	63.950	0.024	0.024	0.000	0.000	0.000	0.000
162	A	219	PHE	0	0.016	-0.018	60.200	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	220	PRO	0	-0.021	0.006	62.801	0.099	0.099	0.000	0.000	0.000	0.000
164	A	221	GLY	0	0.049	0.031	64.061	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	222	ILE	0	-0.021	-0.020	61.695	0.056	0.056	0.000	0.000	0.000	0.000
166	A	223	VAL	0	0.007	0.007	64.668	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	224	ASP	-1	-0.813	-0.872	59.944	-5.399	-5.399	0.000	0.000	0.000	0.000
168	A	225	MET	0	0.019	0.006	63.318	0.043	0.043	0.000	0.000	0.000	0.000
169	A	226	PHE	0	0.075	0.026	56.723	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	227	GLY	0	0.013	0.016	62.334	0.101	0.101	0.000	0.000	0.000	0.000
171	A	228	THR	0	-0.013	-0.013	63.980	0.004	0.004	0.000	0.000	0.000	0.000
172	A	229	GLY	0	0.012	-0.003	62.189	-0.082	-0.082	0.000	0.000	0.000	0.000
173	A	230	GLY	0	-0.056	-0.011	62.937	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	231	GLY	0	-0.015	0.000	61.850	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.015	-0.019	60.453	0.062	0.062	0.000	0.000	0.000	0.000
176	A	233	LEU	0	-0.053	-0.016	56.217	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	234	GLU	-1	-0.712	-0.828	55.961	-5.540	-5.540	0.000	0.000	0.000	0.000
178	A	235	TYR	0	-0.066	-0.061	51.959	0.000	0.000	0.000	0.000	0.000	0.000
179	A	236	ARG	1	0.831	0.888	53.291	5.363	5.363	0.000	0.000	0.000	0.000
180	A	237	ALA	0	0.024	0.007	55.471	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	238	SER	0	-0.003	-0.011	52.329	0.021	0.021	0.000	0.000	0.000	0.000
182	A	239	LEU	0	-0.004	-0.006	48.860	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	240	LEU	0	-0.009	-0.011	52.750	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	241	ALA	0	0.041	0.020	55.823	0.037	0.037	0.000	0.000	0.000	0.000
185	A	242	GLY	0	-0.011	-0.007	52.528	0.007	0.007	0.000	0.000	0.000	0.000
186	A	243	LYS	1	0.750	0.868	49.972	6.259	6.259	0.000	0.000	0.000	0.000
187	A	244	GLY	0	0.017	0.015	55.235	0.067	0.067	0.000	0.000	0.000	0.000
188	A	245	PHE	0	-0.025	-0.020	58.076	0.118	0.118	0.000	0.000	0.000	0.000
189	A	246	ALA	0	0.053	0.034	59.728	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	247	VAL	0	-0.040	-0.019	59.444	0.071	0.071	0.000	0.000	0.000	0.000
191	A	248	MET	0	0.015	0.009	61.330	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	249	ALA	0	0.008	0.019	60.070	0.033	0.033	0.000	0.000	0.000	0.000
193	A	250	LEU	0	-0.029	-0.016	62.228	0.037	0.037	0.000	0.000	0.000	0.000
194	A	251	ALA	0	0.015	0.015	64.824	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	252	TYR	0	-0.025	-0.049	66.070	0.109	0.109	0.000	0.000	0.000	0.000
196	A	253	TYR	0	0.002	0.006	67.028	0.046	0.046	0.000	0.000	0.000	0.000
197	A	254	ASN	0	-0.057	-0.034	64.701	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	255	TYR	0	0.028	-0.008	61.517	-0.125	-0.125	0.000	0.000	0.000	0.000
199	A	256	GLU	-1	-0.781	-0.839	64.379	-4.916	-4.916	0.000	0.000	0.000	0.000
200	A	257	ASP	-1	-0.875	-0.917	67.216	-4.520	-4.520	0.000	0.000	0.000	0.000
201	A	258	LEU	0	-0.024	0.020	68.332	0.083	0.083	0.000	0.000	0.000	0.000
202	A	259	PRO	0	0.006	-0.005	71.551	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	260	LYS	1	0.969	0.973	68.689	4.551	4.551	0.000	0.000	0.000	0.000
204	A	261	THR	0	0.024	0.013	70.007	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	262	MET	0	0.001	0.002	70.431	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	263	GLU	-1	-0.904	-0.951	73.021	-4.201	-4.201	0.000	0.000	0.000	0.000
207	A	264	THR	0	-0.073	-0.044	76.179	0.079	0.079	0.000	0.000	0.000	0.000
208	A	265	LEU	0	-0.029	0.003	72.096	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	266	HIS	0	0.023	0.001	76.446	0.061	0.061	0.000	0.000	0.000	0.000
210	A	267	LEU	0	0.042	0.010	75.459	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	268	GLU	-1	-0.766	-0.890	77.247	-4.005	-4.005	0.000	0.000	0.000	0.000
212	A	269	TYR	0	-0.062	-0.029	69.651	0.005	0.005	0.000	0.000	0.000	0.000
213	A	270	PHE	0	0.035	-0.006	70.035	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	271	GLU	-1	-0.797	-0.863	73.807	-4.049	-4.049	0.000	0.000	0.000	0.000
215	A	272	GLU	-1	-0.811	-0.892	75.801	-4.195	-4.195	0.000	0.000	0.000	0.000
216	A	273	ALA	0	0.004	0.006	70.364	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	274	MET	0	-0.024	-0.002	71.408	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	275	ASN	0	-0.046	-0.045	72.538	0.001	0.001	0.000	0.000	0.000	0.000
219	A	276	TYR	0	0.031	0.016	68.107	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	277	LEU	0	-0.026	-0.011	66.244	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	278	LEU	0	-0.030	-0.023	70.037	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	279	SER	0	-0.079	-0.031	72.460	0.027	0.027	0.000	0.000	0.000	0.000
223	A	280	HIS	0	0.025	0.016	65.898	0.039	0.039	0.000	0.000	0.000	0.000
224	A	281	PRO	0	0.017	0.003	68.862	0.006	0.006	0.000	0.000	0.000	0.000
225	A	282	GLU	-1	-0.778	-0.862	63.521	-5.096	-5.096	0.000	0.000	0.000	0.000
226	A	283	VAL	0	-0.041	-0.012	65.996	-0.091	-0.091	0.000	0.000	0.000	0.000
227	A	284	LYS	1	0.877	0.938	66.711	4.820	4.820	0.000	0.000	0.000	0.000
228	A	285	GLY	0	0.033	0.040	69.372	0.071	0.071	0.000	0.000	0.000	0.000
229	A	286	PRO	0	-0.053	-0.050	71.452	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	287	GLY	0	0.032	0.007	72.985	0.049	0.049	0.000	0.000	0.000	0.000
231	A	288	VAL	0	-0.030	-0.011	69.148	-0.059	-0.059	0.000	0.000	0.000	0.000
232	A	289	GLY	0	0.002	-0.003	66.881	0.041	0.041	0.000	0.000	0.000	0.000
233	A	290	LEU	0	-0.030	-0.018	67.113	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	291	LEU	0	0.029	0.012	59.446	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	292	GLY	0	0.007	0.001	63.905	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	293	ILE	0	-0.032	-0.001	58.659	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	294	SER	0	0.016	-0.018	62.204	0.011	0.011	0.000	0.000	0.000	0.000
238	A	295	LYS	1	0.831	0.903	64.495	4.553	4.553	0.000	0.000	0.000	0.000
239	A	296	GLY	0	0.060	0.032	65.427	0.075	0.075	0.000	0.000	0.000	0.000
240	A	297	GLY	0	0.032	0.014	66.137	0.029	0.029	0.000	0.000	0.000	0.000
241	A	298	GLU	-1	-0.749	-0.874	67.176	-4.474	-4.474	0.000	0.000	0.000	0.000
242	A	299	LEU	0	-0.020	-0.017	68.913	0.083	0.083	0.000	0.000	0.000	0.000
243	A	300	CYS	0	-0.030	0.005	67.803	0.037	0.037	0.000	0.000	0.000	0.000
244	A	301	LEU	0	-0.007	0.008	70.485	0.059	0.059	0.000	0.000	0.000	0.000
245	A	302	SER	0	-0.008	0.010	73.235	0.088	0.088	0.000	0.000	0.000	0.000
246	A	303	MET	0	-0.018	-0.006	71.591	0.042	0.042	0.000	0.000	0.000	0.000
247	A	304	ALA	0	0.012	-0.007	73.555	0.053	0.053	0.000	0.000	0.000	0.000
248	A	305	SER	0	-0.051	-0.039	75.537	0.049	0.049	0.000	0.000	0.000	0.000
249	A	306	PHE	0	-0.085	-0.046	78.558	0.059	0.059	0.000	0.000	0.000	0.000
250	A	307	LEU	0	-0.025	0.007	75.652	0.046	0.046	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.895	0.939	78.694	3.920	3.920	0.000	0.000	0.000	0.000
252	A	309	GLY	0	0.050	0.016	76.546	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	310	ILE	0	0.008	0.017	71.869	-0.064	-0.064	0.000	0.000	0.000	0.000
254	A	311	THR	0	-0.016	0.000	70.869	0.061	0.061	0.000	0.000	0.000	0.000
255	A	312	ALA	0	-0.027	-0.020	68.279	0.013	0.013	0.000	0.000	0.000	0.000
256	A	313	ALA	0	0.011	0.013	67.968	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	314	VAL	0	-0.024	-0.002	61.862	0.007	0.007	0.000	0.000	0.000	0.000
258	A	315	VAL	0	-0.023	-0.013	65.060	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	316	ILE	0	0.021	0.006	59.175	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	317	ASN	0	0.027	0.007	60.016	0.066	0.066	0.000	0.000	0.000	0.000
261	A	318	GLY	0	0.043	0.016	63.897	0.006	0.006	0.000	0.000	0.000	0.000
262	A	319	SER	0	-0.027	-0.021	67.149	0.014	0.014	0.000	0.000	0.000	0.000
263	A	320	VAL	0	0.025	0.000	70.399	0.008	0.008	0.000	0.000	0.000	0.000
264	A	321	ALA	0	-0.031	0.002	73.567	0.077	0.077	0.000	0.000	0.000	0.000
265	A	322	ASN	0	-0.012	-0.019	73.625	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	323	VAL	0	-0.003	-0.013	70.563	0.044	0.044	0.000	0.000	0.000	0.000
267	A	324	GLY	0	0.007	0.003	72.257	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	325	GLY	0	0.046	0.025	73.283	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	326	THR	0	-0.049	-0.007	76.064	0.031	0.031	0.000	0.000	0.000	0.000
270	A	327	LEU	0	0.012	0.020	75.723	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	328	ARG	1	0.939	0.957	78.906	3.926	3.926	0.000	0.000	0.000	0.000
272	A	329	TYR	0	-0.001	-0.023	80.648	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	330	LYS	1	0.860	0.921	82.747	3.955	3.955	0.000	0.000	0.000	0.000
274	A	331	GLY	0	-0.042	-0.007	86.193	0.006	0.006	0.000	0.000	0.000	0.000
275	A	332	GLU	-1	-0.812	-0.868	84.745	-3.787	-3.787	0.000	0.000	0.000	0.000
276	A	333	THR	0	-0.066	-0.051	83.153	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	334	LEU	0	0.015	0.017	78.783	0.017	0.017	0.000	0.000	0.000	0.000
278	A	335	PRO	0	0.005	0.006	80.392	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	336	PRO	0	-0.037	-0.011	76.949	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	337	VAL	0	0.005	0.001	74.830	0.046	0.046	0.000	0.000	0.000	0.000
281	A	338	GLY	0	-0.019	-0.010	76.852	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	339	VAL	0	-0.023	-0.021	73.003	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	340	ASN	0	-0.003	-0.018	74.640	0.035	0.035	0.000	0.000	0.000	0.000
284	A	341	ARG	1	0.998	0.984	70.161	4.469	4.469	0.000	0.000	0.000	0.000
285	A	342	ASN	0	0.026	0.020	72.226	-0.076	-0.076	0.000	0.000	0.000	0.000
286	A	343	ARG	1	0.802	0.897	72.453	4.281	4.281	0.000	0.000	0.000	0.000
287	A	344	ILE	0	-0.043	-0.011	66.838	-0.057	-0.057	0.000	0.000	0.000	0.000
288	A	345	LYS	1	0.880	0.946	65.869	4.785	4.785	0.000	0.000	0.000	0.000
289	A	346	VAL	0	0.020	0.007	62.925	-0.055	-0.055	0.000	0.000	0.000	0.000
290	A	347	THR	0	-0.018	0.000	61.175	0.026	0.026	0.000	0.000	0.000	0.000
291	A	348	LYS	1	0.918	0.965	57.460	5.255	5.255	0.000	0.000	0.000	0.000
292	A	349	ASP	-1	-0.831	-0.926	53.970	-5.943	-5.943	0.000	0.000	0.000	0.000
293	A	350	GLY	0	-0.041	-0.022	57.240	0.110	0.110	0.000	0.000	0.000	0.000
294	A	351	TYR	0	-0.034	-0.016	52.884	0.028	0.028	0.000	0.000	0.000	0.000
295	A	352	ALA	0	-0.009	-0.009	59.699	0.066	0.066	0.000	0.000	0.000	0.000
296	A	353	ASP	-1	-0.805	-0.905	61.728	-5.180	-5.180	0.000	0.000	0.000	0.000
297	A	354	ILE	0	0.009	-0.020	63.785	0.099	0.099	0.000	0.000	0.000	0.000
298	A	355	VAL	0	0.033	0.045	64.826	0.086	0.086	0.000	0.000	0.000	0.000
299	A	356	ASP	-1	-0.814	-0.907	66.735	-4.586	-4.586	0.000	0.000	0.000	0.000
300	A	357	VAL	0	-0.023	-0.005	69.252	0.089	0.089	0.000	0.000	0.000	0.000
301	A	358	LEU	0	-0.007	0.005	70.373	0.078	0.078	0.000	0.000	0.000	0.000
302	A	359	ASN	0	-0.044	-0.020	73.364	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	360	SER	0	0.003	-0.010	76.186	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	361	PRO	0	0.007	0.001	76.061	0.049	0.049	0.000	0.000	0.000	0.000
305	A	362	LEU	0	0.011	-0.006	77.746	0.041	0.041	0.000	0.000	0.000	0.000
306	A	363	GLU	-1	-0.876	-0.911	80.503	-3.966	-3.966	0.000	0.000	0.000	0.000
307	A	364	GLY	0	0.026	0.016	83.282	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	365	PRO	0	0.010	-0.020	85.190	0.004	0.004	0.000	0.000	0.000	0.000
309	A	366	ASP	-1	-0.730	-0.851	80.291	-4.052	-4.052	0.000	0.000	0.000	0.000
310	A	367	GLN	0	-0.063	-0.018	81.150	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	368	LYS	1	0.900	0.948	83.155	3.671	3.671	0.000	0.000	0.000	0.000
312	A	369	SER	0	-0.021	-0.011	78.652	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	370	PHE	0	-0.026	-0.013	77.902	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	371	ILE	0	0.001	0.003	74.504	0.052	0.052	0.000	0.000	0.000	0.000
315	A	372	PRO	0	-0.023	0.012	78.551	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	373	VAL	0	0.042	-0.004	75.394	0.014	0.014	0.000	0.000	0.000	0.000
317	A	374	GLU	-1	-0.830	-0.897	78.523	-3.978	-3.978	0.000	0.000	0.000	0.000
318	A	375	ARG	1	0.761	0.840	81.329	3.895	3.895	0.000	0.000	0.000	0.000
319	A	376	ALA	0	0.002	0.018	76.699	0.003	0.003	0.000	0.000	0.000	0.000
320	A	377	GLU	-1	-0.834	-0.906	78.158	-3.946	-3.946	0.000	0.000	0.000	0.000
321	A	378	SER	0	-0.006	0.011	72.250	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	379	THR	0	-0.055	-0.013	69.916	0.054	0.054	0.000	0.000	0.000	0.000
323	A	380	PHE	0	0.025	0.004	69.699	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	381	LEU	0	-0.013	0.006	62.215	0.015	0.015	0.000	0.000	0.000	0.000
325	A	382	PHE	0	-0.002	-0.003	66.020	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	383	LEU	0	0.002	0.003	59.409	-0.035	-0.035	0.000	0.000	0.000	0.000
327	A	384	VAL	0	0.009	-0.014	62.373	0.018	0.018	0.000	0.000	0.000	0.000
328	A	385	GLY	0	0.022	0.013	59.407	-0.071	-0.071	0.000	0.000	0.000	0.000
329	A	386	GLN	0	-0.106	-0.074	59.986	0.002	0.002	0.000	0.000	0.000	0.000
330	A	387	ASP	-1	-0.817	-0.901	57.470	-5.487	-5.487	0.000	0.000	0.000	0.000
331	A	388	ASP	-1	-0.751	-0.843	59.732	-5.216	-5.216	0.000	0.000	0.000	0.000
332	A	389	HIS	1	0.825	0.877	59.485	5.377	5.377	0.000	0.000	0.000	0.000
333	A	390	ASN	0	-0.040	-0.010	62.130	0.022	0.022	0.000	0.000	0.000	0.000
334	A	391	TRP	0	-0.096	-0.045	63.607	0.116	0.116	0.000	0.000	0.000	0.000
335	A	392	LYS	1	0.905	0.960	65.631	4.511	4.511	0.000	0.000	0.000	0.000
336	A	393	SER	0	0.030	-0.012	64.221	0.093	0.093	0.000	0.000	0.000	0.000
337	A	394	GLU	-1	-0.792	-0.869	65.700	-4.888	-4.888	0.000	0.000	0.000	0.000
338	A	395	PHE	0	-0.011	-0.001	67.428	0.056	0.056	0.000	0.000	0.000	0.000
339	A	396	TYR	0	0.046	0.007	68.964	0.063	0.063	0.000	0.000	0.000	0.000
340	A	397	ALA	0	0.053	0.030	68.215	0.056	0.056	0.000	0.000	0.000	0.000
341	A	398	ASN	0	-0.045	-0.035	69.557	0.082	0.082	0.000	0.000	0.000	0.000
342	A	399	GLU	-1	-0.791	-0.890	72.573	-4.161	-4.161	0.000	0.000	0.000	0.000
343	A	400	ALA	0	-0.003	0.013	73.236	0.070	0.070	0.000	0.000	0.000	0.000
344	A	401	CYS	0	-0.020	0.002	72.981	0.042	0.042	0.000	0.000	0.000	0.000
345	A	402	LYS	1	0.820	0.890	75.042	4.257	4.257	0.000	0.000	0.000	0.000
346	A	403	ARG	1	0.879	0.948	78.170	4.037	4.037	0.000	0.000	0.000	0.000
347	A	404	LEU	0	0.029	0.007	75.087	0.058	0.058	0.000	0.000	0.000	0.000
348	A	405	GLN	0	0.042	0.007	76.657	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	406	ALA	0	-0.035	0.003	80.131	0.045	0.045	0.000	0.000	0.000	0.000
350	A	407	HIS	0	-0.053	-0.031	82.606	0.094	0.094	0.000	0.000	0.000	0.000
351	A	408	GLY	0	-0.009	0.004	82.894	0.017	0.017	0.000	0.000	0.000	0.000
352	A	409	ARG	1	0.804	0.904	78.731	3.981	3.981	0.000	0.000	0.000	0.000
353	A	410	ARG	1	0.855	0.897	74.342	4.269	4.269	0.000	0.000	0.000	0.000
354	A	411	LYS	1	0.905	0.944	72.351	4.398	4.398	0.000	0.000	0.000	0.000
355	A	412	PRO	0	-0.020	-0.003	70.789	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	413	GLN	0	0.021	0.011	63.565	0.021	0.021	0.000	0.000	0.000	0.000
357	A	414	ILE	0	0.010	-0.010	65.962	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	415	ILE	0	-0.029	-0.003	59.849	0.002	0.002	0.000	0.000	0.000	0.000
359	A	416	CYS	0	-0.056	-0.035	62.286	0.002	0.002	0.000	0.000	0.000	0.000
360	A	417	TYR	0	-0.026	-0.043	56.309	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	418	PRO	0	0.067	0.018	56.426	0.023	0.023	0.000	0.000	0.000	0.000
362	A	419	GLU	-1	-0.919	-0.960	53.426	-6.121	-6.121	0.000	0.000	0.000	0.000
363	A	420	THR	0	-0.002	0.011	54.218	-0.157	-0.157	0.000	0.000	0.000	0.000
364	A	421	GLY	0	0.022	0.011	55.587	0.114	0.114	0.000	0.000	0.000	0.000
365	A	422	HIS	0	-0.081	-0.044	57.366	0.029	0.029	0.000	0.000	0.000	0.000
366	A	423	TYR	0	-0.008	-0.009	55.219	0.024	0.024	0.000	0.000	0.000	0.000
367	A	424	ILE	0	-0.009	0.002	54.666	-0.127	-0.127	0.000	0.000	0.000	0.000
368	A	425	GLU	-1	-0.820	-0.897	52.132	-5.826	-5.826	0.000	0.000	0.000	0.000
369	A	426	PRO	0	-0.007	-0.019	51.260	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	427	PRO	0	0.038	0.009	48.100	-0.064	-0.064	0.000	0.000	0.000	0.000
371	A	428	TYR	0	-0.025	-0.026	44.061	-0.069	-0.069	0.000	0.000	0.000	0.000
372	A	429	PHE	0	-0.006	0.021	45.347	-0.127	-0.127	0.000	0.000	0.000	0.000
373	A	430	PRO	0	0.020	0.029	44.862	0.085	0.085	0.000	0.000	0.000	0.000
374	A	431	LEU	0	-0.013	0.006	46.864	0.127	0.127	0.000	0.000	0.000	0.000
375	A	432	CYS	0	-0.049	-0.007	48.922	-0.036	-0.036	0.000	0.000	0.000	0.000
376	A	433	ARG	1	0.887	0.899	48.514	6.529	6.529	0.000	0.000	0.000	0.000
377	A	434	ALA	0	0.050	0.010	52.888	0.143	0.143	0.000	0.000	0.000	0.000
378	A	435	SER	0	-0.002	0.020	53.634	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	443	PRO	0	0.012	0.005	57.197	0.012	0.012	0.000	0.000	0.000	0.000
380	A	444	ILE	0	-0.032	-0.021	59.491	0.051	0.051	0.000	0.000	0.000	0.000
381	A	445	ILE	0	0.016	0.015	56.794	-0.115	-0.115	0.000	0.000	0.000	0.000
382	A	446	TRP	0	-0.028	-0.032	55.472	0.153	0.153	0.000	0.000	0.000	0.000
383	A	447	GLY	0	0.007	0.015	56.884	0.072	0.072	0.000	0.000	0.000	0.000
384	A	448	GLY	0	-0.035	-0.025	54.111	-0.057	-0.057	0.000	0.000	0.000	0.000
385	A	449	GLU	-1	-0.767	-0.856	50.485	-6.372	-6.372	0.000	0.000	0.000	0.000
386	A	450	PRO	0	0.011	0.000	46.223	0.000	0.000	0.000	0.000	0.000	0.000
387	A	451	ARG	1	0.872	0.923	44.590	7.028	7.028	0.000	0.000	0.000	0.000
388	A	452	ALA	0	0.016	0.016	47.405	0.000	0.000	0.000	0.000	0.000	0.000
389	A	453	HIS	0	0.054	0.020	50.891	0.108	0.108	0.000	0.000	0.000	0.000
390	A	454	ALA	0	-0.012	0.003	46.846	0.050	0.050	0.000	0.000	0.000	0.000
391	A	455	MET	0	-0.025	-0.018	44.894	0.031	0.031	0.000	0.000	0.000	0.000
392	A	456	ALA	0	0.032	0.023	49.995	0.066	0.066	0.000	0.000	0.000	0.000
393	A	457	GLN	0	-0.001	0.000	49.760	0.175	0.175	0.000	0.000	0.000	0.000
394	A	458	VAL	0	-0.027	-0.014	47.405	0.055	0.055	0.000	0.000	0.000	0.000
395	A	459	ASP	-1	-0.830	-0.895	50.666	-5.755	-5.755	0.000	0.000	0.000	0.000
396	A	460	ALA	0	0.053	0.031	53.608	0.100	0.100	0.000	0.000	0.000	0.000
397	A	461	TRP	0	-0.046	-0.038	51.036	0.162	0.162	0.000	0.000	0.000	0.000
398	A	462	LYS	1	0.958	0.983	49.041	6.425	6.425	0.000	0.000	0.000	0.000
399	A	463	GLN	0	-0.050	-0.025	54.919	0.176	0.176	0.000	0.000	0.000	0.000
400	A	464	LEU	0	-0.017	-0.013	57.494	0.114	0.114	0.000	0.000	0.000	0.000
401	A	465	GLN	0	-0.011	-0.004	53.018	0.071	0.071	0.000	0.000	0.000	0.000
402	A	466	THR	0	-0.001	-0.002	57.803	0.067	0.067	0.000	0.000	0.000	0.000
403	A	467	PHE	0	-0.001	-0.005	59.927	0.101	0.101	0.000	0.000	0.000	0.000
404	A	468	PHE	0	-0.002	-0.019	61.101	0.106	0.106	0.000	0.000	0.000	0.000
405	A	469	HIS	0	0.035	0.020	57.796	0.161	0.161	0.000	0.000	0.000	0.000
406	A	470	LYS	1	0.887	0.968	62.719	4.810	4.810	0.000	0.000	0.000	0.000
407	A	471	HIS	0	-0.065	-0.043	65.363	0.137	0.137	0.000	0.000	0.000	0.000
408	A	472	LEU	0	-0.025	0.011	65.074	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ARG)