FMO DATABASE

FMODB ID: YV3L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6991312.21914
FMO2-HF: Nuclear repulsion	6833074.725612
FMO2-HF: Total energy	-158237.493528
FMO2-MP2: Total energy	-158699.315819

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.
-7.371	-5.736	0.001	-0.738	-0.898	0.001

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 : 0.946 / q_NPA : 0.959

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	0.017	0.010	3.724	-8.709	-7.074	0.001	-0.738	-0.898	0.001
4	A	61	ALA	0	-0.001	0.001	5.518	1.079	1.079	0.000	0.000	0.000	0.000
5	A	62	ARG	1	0.966	0.974	7.407	25.194	25.194	0.000	0.000	0.000	0.000
6	A	63	MET	0	0.002	0.000	10.955	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	64	ALA	0	0.006	0.007	13.865	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	65	ALA	0	0.015	0.018	16.235	0.334	0.334	0.000	0.000	0.000	0.000
9	A	66	THR	0	-0.040	-0.015	19.124	0.349	0.349	0.000	0.000	0.000	0.000
10	A	67	LEU	0	0.035	0.008	22.282	0.121	0.121	0.000	0.000	0.000	0.000
11	A	68	ILE	0	-0.035	-0.022	24.305	0.045	0.045	0.000	0.000	0.000	0.000
12	A	69	LEU	0	-0.021	-0.019	28.304	0.128	0.128	0.000	0.000	0.000	0.000
13	A	70	GLU	-1	-0.958	-0.940	32.097	-9.131	-9.131	0.000	0.000	0.000	0.000
14	A	71	PRO	0	0.049	0.003	34.871	0.067	0.067	0.000	0.000	0.000	0.000
15	A	72	ALA	0	0.027	0.006	32.730	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	73	GLY	0	-0.032	-0.009	34.430	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	74	ARG	1	0.909	0.945	37.182	7.444	7.444	0.000	0.000	0.000	0.000
18	A	75	CYS	0	0.042	0.054	39.507	0.090	0.090	0.000	0.000	0.000	0.000
19	A	76	CYS	0	-0.006	0.003	41.527	0.066	0.066	0.000	0.000	0.000	0.000
20	A	77	TRP	0	0.036	0.001	42.356	-0.187	-0.187	0.000	0.000	0.000	0.000
21	A	78	ASP	-1	-0.805	-0.898	45.100	-6.604	-6.604	0.000	0.000	0.000	0.000
22	A	79	GLU	-1	-0.867	-0.931	43.095	-7.193	-7.193	0.000	0.000	0.000	0.000
23	A	80	PRO	0	-0.051	-0.030	41.244	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	81	VAL	0	0.008	-0.008	35.379	0.009	0.009	0.000	0.000	0.000	0.000
25	A	82	ARG	1	0.856	0.918	32.163	9.217	9.217	0.000	0.000	0.000	0.000
26	A	83	ILE	0	-0.006	-0.009	30.120	-0.191	-0.191	0.000	0.000	0.000	0.000
27	A	84	ALA	0	0.035	0.014	27.745	0.025	0.025	0.000	0.000	0.000	0.000
28	A	85	VAL	0	-0.013	-0.002	22.593	-0.122	-0.122	0.000	0.000	0.000	0.000
29	A	86	ARG	1	0.870	0.927	21.279	11.892	11.892	0.000	0.000	0.000	0.000
30	A	87	GLY	0	0.023	0.001	17.659	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	88	LEU	0	-0.026	0.006	17.141	-0.823	-0.823	0.000	0.000	0.000	0.000
32	A	89	ALA	0	-0.015	-0.018	15.682	-0.475	-0.475	0.000	0.000	0.000	0.000
33	A	90	PRO	0	0.000	-0.017	16.450	0.786	0.786	0.000	0.000	0.000	0.000
34	A	91	GLU	-1	-0.965	-0.978	19.618	-13.313	-13.313	0.000	0.000	0.000	0.000
35	A	92	GLN	0	-0.032	-0.018	17.851	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	93	PRO	0	-0.037	-0.004	21.070	0.563	0.563	0.000	0.000	0.000	0.000
37	A	94	VAL	0	0.021	0.005	22.201	-0.488	-0.488	0.000	0.000	0.000	0.000
38	A	95	THR	0	0.017	-0.011	24.772	0.722	0.722	0.000	0.000	0.000	0.000
39	A	96	LEU	0	-0.035	0.001	26.996	-0.339	-0.339	0.000	0.000	0.000	0.000
40	A	97	ARG	1	0.890	0.924	29.028	10.695	10.695	0.000	0.000	0.000	0.000
41	A	98	ALA	0	0.006	0.015	31.445	-0.196	-0.196	0.000	0.000	0.000	0.000
42	A	99	SER	0	0.018	0.014	33.488	0.231	0.231	0.000	0.000	0.000	0.000
43	A	100	LEU	0	0.004	0.025	35.950	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	101	ARG	1	0.937	0.967	37.424	8.140	8.140	0.000	0.000	0.000	0.000
45	A	102	ASP	-1	-0.745	-0.877	41.319	-6.799	-6.799	0.000	0.000	0.000	0.000
46	A	103	GLU	-1	-0.755	-0.888	44.896	-6.535	-6.535	0.000	0.000	0.000	0.000
47	A	104	LYS	1	0.862	0.939	47.304	6.168	6.168	0.000	0.000	0.000	0.000
48	A	105	GLY	0	-0.003	0.005	43.962	0.022	0.022	0.000	0.000	0.000	0.000
49	A	106	ALA	0	-0.036	-0.016	43.352	-0.164	-0.164	0.000	0.000	0.000	0.000
50	A	107	LEU	0	-0.032	-0.011	37.362	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	108	PHE	0	-0.008	-0.004	40.660	0.191	0.191	0.000	0.000	0.000	0.000
52	A	109	GLN	0	0.001	-0.030	34.387	-0.122	-0.122	0.000	0.000	0.000	0.000
53	A	110	ALA	0	0.035	0.041	36.500	0.218	0.218	0.000	0.000	0.000	0.000
54	A	111	HIS	0	0.006	-0.006	32.371	-0.351	-0.351	0.000	0.000	0.000	0.000
55	A	112	ALA	0	0.012	0.024	32.332	0.291	0.291	0.000	0.000	0.000	0.000
56	A	113	ARG	1	0.970	0.998	29.667	9.204	9.204	0.000	0.000	0.000	0.000
57	A	114	TYR	0	0.046	0.014	27.950	0.345	0.345	0.000	0.000	0.000	0.000
58	A	115	ARG	1	0.939	0.968	23.789	11.969	11.969	0.000	0.000	0.000	0.000
59	A	116	ALA	0	-0.015	0.017	22.330	0.370	0.370	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.756	-0.890	24.002	-12.287	-12.287	0.000	0.000	0.000	0.000
61	A	118	THR	0	0.013	-0.017	22.203	-0.564	-0.564	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.050	-0.030	20.279	-0.677	-0.677	0.000	0.000	0.000	0.000
63	A	120	GLY	0	-0.025	0.007	19.520	-0.577	-0.577	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.886	-0.936	20.550	-11.730	-11.730	0.000	0.000	0.000	0.000
65	A	122	LEU	0	-0.002	-0.001	23.701	0.243	0.243	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.773	-0.861	26.655	-9.770	-9.770	0.000	0.000	0.000	0.000
67	A	124	LEU	0	0.033	0.001	29.806	0.160	0.160	0.000	0.000	0.000	0.000
68	A	125	GLU	-1	-0.925	-0.964	32.937	-8.082	-8.082	0.000	0.000	0.000	0.000
69	A	126	ARG	1	0.839	0.919	28.225	10.415	10.415	0.000	0.000	0.000	0.000
70	A	127	ALA	0	-0.021	0.000	30.182	0.010	0.010	0.000	0.000	0.000	0.000
71	A	128	PRO	0	-0.025	-0.011	32.246	0.129	0.129	0.000	0.000	0.000	0.000
72	A	129	ALA	0	0.014	0.015	32.801	-0.309	-0.309	0.000	0.000	0.000	0.000
73	A	130	LEU	0	-0.042	-0.031	29.818	0.237	0.237	0.000	0.000	0.000	0.000
74	A	131	GLY	0	0.011	0.001	34.003	0.189	0.189	0.000	0.000	0.000	0.000
75	A	132	GLY	0	-0.041	-0.011	34.329	-0.322	-0.322	0.000	0.000	0.000	0.000
76	A	133	SER	0	0.034	0.001	36.025	0.111	0.111	0.000	0.000	0.000	0.000
77	A	134	PHE	0	-0.020	-0.005	35.761	0.272	0.272	0.000	0.000	0.000	0.000
78	A	135	ALA	0	-0.013	-0.007	37.313	-0.244	-0.244	0.000	0.000	0.000	0.000
79	A	136	GLY	0	0.036	0.019	37.391	0.230	0.230	0.000	0.000	0.000	0.000
80	A	137	LEU	0	-0.010	-0.007	35.934	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.817	-0.904	37.446	-7.240	-7.240	0.000	0.000	0.000	0.000
82	A	139	PRO	0	0.035	0.027	36.402	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	140	MET	0	0.007	0.024	36.799	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	141	GLY	0	0.035	0.019	38.565	0.126	0.126	0.000	0.000	0.000	0.000
85	A	142	LEU	0	-0.034	-0.029	32.459	0.085	0.085	0.000	0.000	0.000	0.000
86	A	143	LEU	0	-0.006	-0.001	37.012	0.008	0.008	0.000	0.000	0.000	0.000
87	A	144	TRP	0	-0.026	-0.024	40.017	0.163	0.163	0.000	0.000	0.000	0.000
88	A	145	ALA	0	-0.026	-0.013	39.886	0.187	0.187	0.000	0.000	0.000	0.000
89	A	146	LEU	0	-0.093	-0.027	38.437	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	147	GLU	-1	-0.916	-0.967	41.033	-7.192	-7.192	0.000	0.000	0.000	0.000
91	A	148	PRO	0	-0.084	-0.028	41.877	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.901	-0.964	39.846	-7.827	-7.827	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.903	0.958	42.622	6.686	6.686	0.000	0.000	0.000	0.000
94	A	151	PRO	0	0.100	0.034	46.199	0.072	0.072	0.000	0.000	0.000	0.000
95	A	152	LEU	0	-0.047	-0.034	48.609	0.092	0.092	0.000	0.000	0.000	0.000
96	A	153	VAL	0	-0.049	-0.004	47.396	0.133	0.133	0.000	0.000	0.000	0.000
97	A	154	ARG	1	0.930	0.963	49.295	5.856	5.856	0.000	0.000	0.000	0.000
98	A	155	LEU	0	0.015	0.017	44.942	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	156	VAL	0	-0.088	-0.048	48.657	0.171	0.171	0.000	0.000	0.000	0.000
100	A	157	LYS	1	0.847	0.916	46.403	6.663	6.663	0.000	0.000	0.000	0.000
101	A	158	ARG	1	0.845	0.908	49.916	6.076	6.076	0.000	0.000	0.000	0.000
102	A	159	ASP	-1	-0.814	-0.890	50.159	-6.126	-6.126	0.000	0.000	0.000	0.000
103	A	160	VAL	0	0.001	-0.011	49.775	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	161	ARG	1	0.869	0.929	49.790	5.933	5.933	0.000	0.000	0.000	0.000
105	A	162	THR	0	-0.012	0.011	45.480	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	163	PRO	0	0.009	0.007	41.916	0.119	0.119	0.000	0.000	0.000	0.000
107	A	164	LEU	0	-0.024	-0.005	42.272	0.035	0.035	0.000	0.000	0.000	0.000
108	A	165	ALA	0	-0.014	-0.008	37.004	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	166	VAL	0	-0.012	-0.013	35.315	0.088	0.088	0.000	0.000	0.000	0.000
110	A	167	GLU	-1	-0.872	-0.931	31.554	-9.920	-9.920	0.000	0.000	0.000	0.000
111	A	168	LEU	0	0.003	-0.005	30.414	0.120	0.120	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.851	-0.922	27.101	-11.066	-11.066	0.000	0.000	0.000	0.000
113	A	170	VAL	0	0.021	0.003	23.092	0.281	0.281	0.000	0.000	0.000	0.000
114	A	171	LEU	0	-0.009	-0.019	23.518	-0.515	-0.515	0.000	0.000	0.000	0.000
115	A	172	ASP	-1	-0.890	-0.946	18.915	-15.748	-15.748	0.000	0.000	0.000	0.000
116	A	173	GLY	0	0.065	0.040	21.822	0.296	0.296	0.000	0.000	0.000	0.000
117	A	174	HIS	0	-0.143	-0.095	23.637	0.461	0.461	0.000	0.000	0.000	0.000
118	A	175	ASP	-1	-0.909	-0.935	24.796	-11.670	-11.670	0.000	0.000	0.000	0.000
119	A	176	PRO	0	-0.077	-0.036	27.897	0.081	0.081	0.000	0.000	0.000	0.000
120	A	177	ASP	-1	-0.916	-0.958	28.068	-10.574	-10.574	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.037	-0.014	26.939	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	179	GLY	0	0.099	0.057	22.719	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	180	ARG	1	0.923	0.956	14.887	18.431	18.431	0.000	0.000	0.000	0.000
124	A	181	LEU	0	0.001	0.000	21.343	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	182	LEU	0	-0.094	-0.045	17.586	-0.826	-0.826	0.000	0.000	0.000	0.000
126	A	183	CYS	0	-0.047	-0.015	19.889	-0.298	-0.298	0.000	0.000	0.000	0.000
127	A	184	GLN	0	0.052	0.013	22.645	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	185	THR	0	-0.028	-0.007	26.278	-0.138	-0.138	0.000	0.000	0.000	0.000
129	A	186	ARG	1	0.920	0.966	29.106	9.102	9.102	0.000	0.000	0.000	0.000
130	A	187	HIS	0	0.034	0.026	32.746	0.183	0.183	0.000	0.000	0.000	0.000
131	A	188	GLU	-1	-0.897	-0.948	35.322	-8.074	-8.074	0.000	0.000	0.000	0.000
132	A	189	ARG	1	0.799	0.878	38.719	7.744	7.744	0.000	0.000	0.000	0.000
133	A	190	TYR	0	-0.048	-0.049	40.058	0.174	0.174	0.000	0.000	0.000	0.000
134	A	191	PHE	0	0.061	0.009	45.013	0.051	0.051	0.000	0.000	0.000	0.000
135	A	192	LEU	0	-0.011	0.029	48.520	0.164	0.164	0.000	0.000	0.000	0.000
136	A	193	PRO	0	0.021	0.007	48.604	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	194	PRO	0	0.006	-0.007	47.249	0.061	0.061	0.000	0.000	0.000	0.000
138	A	195	GLY	0	0.006	0.006	49.083	0.088	0.088	0.000	0.000	0.000	0.000
139	A	196	VAL	0	-0.035	-0.007	52.150	0.133	0.133	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.784	0.885	53.952	5.257	5.257	0.000	0.000	0.000	0.000
141	A	198	ARG	1	0.825	0.899	55.438	5.652	5.652	0.000	0.000	0.000	0.000
142	A	199	GLU	-1	-0.905	-0.959	57.641	-5.234	-5.234	0.000	0.000	0.000	0.000
143	A	200	PRO	0	-0.053	-0.035	60.250	0.045	0.045	0.000	0.000	0.000	0.000
144	A	201	VAL	0	0.016	0.018	62.914	0.059	0.059	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.820	0.869	63.037	4.972	4.972	0.000	0.000	0.000	0.000
146	A	203	VAL	0	0.033	0.035	69.347	0.039	0.039	0.000	0.000	0.000	0.000
147	A	204	GLY	0	0.032	0.021	72.570	0.014	0.014	0.000	0.000	0.000	0.000
148	A	205	ARG	1	0.872	0.920	74.265	4.148	4.148	0.000	0.000	0.000	0.000
149	A	206	VAL	0	0.002	0.015	69.529	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	207	ARG	1	0.807	0.883	67.094	4.549	4.549	0.000	0.000	0.000	0.000
151	A	208	GLY	0	0.052	0.013	64.364	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	209	THR	0	-0.093	-0.046	59.101	0.034	0.034	0.000	0.000	0.000	0.000
153	A	210	LEU	0	-0.018	0.006	61.804	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	211	PHE	0	-0.022	-0.011	55.501	-0.095	-0.095	0.000	0.000	0.000	0.000
155	A	212	LEU	0	0.023	0.007	58.643	0.072	0.072	0.000	0.000	0.000	0.000
156	A	213	PRO	0	0.032	0.032	56.285	-0.116	-0.116	0.000	0.000	0.000	0.000
157	A	214	PRO	0	0.015	0.017	53.610	0.081	0.081	0.000	0.000	0.000	0.000
158	A	215	GLU	-1	-0.963	-0.954	56.528	-5.091	-5.091	0.000	0.000	0.000	0.000
159	A	216	PRO	0	-0.040	-0.027	58.027	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	217	GLY	0	0.048	0.042	61.542	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	218	PRO	0	-0.043	-0.041	63.789	0.026	0.026	0.000	0.000	0.000	0.000
162	A	219	PHE	0	0.007	-0.023	60.069	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	220	PRO	0	-0.020	0.003	62.826	0.099	0.099	0.000	0.000	0.000	0.000
164	A	221	GLY	0	0.042	0.032	64.025	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	222	ILE	0	-0.016	-0.013	61.438	0.055	0.055	0.000	0.000	0.000	0.000
166	A	223	VAL	0	0.008	0.006	64.515	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	224	ASP	-1	-0.834	-0.904	59.779	-5.409	-5.409	0.000	0.000	0.000	0.000
168	A	225	MET	0	0.012	0.000	63.071	0.039	0.039	0.000	0.000	0.000	0.000
169	A	226	PHE	0	0.079	0.025	56.302	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	227	GLY	0	0.014	0.013	61.975	0.103	0.103	0.000	0.000	0.000	0.000
171	A	228	THR	0	-0.017	-0.019	63.645	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	229	GLY	0	0.009	-0.002	61.886	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	230	GLY	0	-0.061	-0.014	62.660	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	231	GLY	0	-0.013	0.001	61.584	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.007	-0.016	60.267	0.063	0.063	0.000	0.000	0.000	0.000
176	A	233	LEU	0	-0.063	-0.025	56.056	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	234	GLU	-1	-0.709	-0.853	55.754	-5.551	-5.551	0.000	0.000	0.000	0.000
178	A	235	TYR	0	-0.071	-0.069	51.653	0.001	0.001	0.000	0.000	0.000	0.000
179	A	236	ARG	1	0.855	0.928	53.075	5.366	5.366	0.000	0.000	0.000	0.000
180	A	237	ALA	0	0.030	0.010	55.216	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	238	SER	0	-0.013	-0.024	52.147	0.019	0.019	0.000	0.000	0.000	0.000
182	A	239	LEU	0	0.008	-0.001	48.751	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	240	LEU	0	-0.019	-0.014	52.594	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	241	ALA	0	0.042	0.021	55.652	0.039	0.039	0.000	0.000	0.000	0.000
185	A	242	GLY	0	-0.008	-0.007	52.465	0.009	0.009	0.000	0.000	0.000	0.000
186	A	243	LYS	1	0.779	0.898	50.084	6.220	6.220	0.000	0.000	0.000	0.000
187	A	244	GLY	0	0.015	0.013	55.274	0.066	0.066	0.000	0.000	0.000	0.000
188	A	245	PHE	0	-0.024	-0.018	58.125	0.115	0.115	0.000	0.000	0.000	0.000
189	A	246	ALA	0	0.056	0.034	59.640	-0.078	-0.078	0.000	0.000	0.000	0.000
190	A	247	VAL	0	-0.042	-0.016	59.264	0.071	0.071	0.000	0.000	0.000	0.000
191	A	248	MET	0	0.004	0.004	61.203	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	249	ALA	0	0.028	0.029	59.912	0.029	0.029	0.000	0.000	0.000	0.000
193	A	250	LEU	0	-0.037	-0.019	62.022	0.036	0.036	0.000	0.000	0.000	0.000
194	A	251	ALA	0	0.014	0.013	64.469	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	252	TYR	0	-0.015	-0.043	65.801	0.108	0.108	0.000	0.000	0.000	0.000
196	A	253	TYR	0	-0.001	0.007	66.517	0.050	0.050	0.000	0.000	0.000	0.000
197	A	254	ASN	0	-0.058	-0.031	64.647	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	255	TYR	0	0.062	0.027	61.197	-0.126	-0.126	0.000	0.000	0.000	0.000
199	A	256	GLU	-1	-0.810	-0.889	64.252	-4.903	-4.903	0.000	0.000	0.000	0.000
200	A	257	ASP	-1	-0.872	-0.920	67.002	-4.522	-4.522	0.000	0.000	0.000	0.000
201	A	258	LEU	0	-0.023	0.011	67.886	0.084	0.084	0.000	0.000	0.000	0.000
202	A	259	PRO	0	0.008	0.001	71.305	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	260	LYS	1	0.968	0.970	68.525	4.537	4.537	0.000	0.000	0.000	0.000
204	A	261	THR	0	0.013	0.007	69.756	-0.083	-0.083	0.000	0.000	0.000	0.000
205	A	262	MET	0	0.005	0.005	70.138	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	263	GLU	-1	-0.913	-0.958	72.702	-4.176	-4.176	0.000	0.000	0.000	0.000
207	A	264	THR	0	-0.065	-0.034	75.882	0.077	0.077	0.000	0.000	0.000	0.000
208	A	265	LEU	0	-0.028	-0.004	71.736	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	266	HIS	0	0.022	0.005	76.123	0.056	0.056	0.000	0.000	0.000	0.000
210	A	267	LEU	0	0.032	0.001	75.096	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	268	GLU	-1	-0.792	-0.902	76.943	-3.999	-3.999	0.000	0.000	0.000	0.000
212	A	269	TYR	0	-0.071	-0.032	69.307	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	270	PHE	0	0.038	-0.007	69.702	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	271	GLU	-1	-0.888	-0.924	73.596	-4.064	-4.064	0.000	0.000	0.000	0.000
215	A	272	GLU	-1	-0.853	-0.927	75.678	-4.184	-4.184	0.000	0.000	0.000	0.000
216	A	273	ALA	0	0.009	0.006	70.152	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	274	MET	0	-0.021	0.000	71.282	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	275	ASN	0	-0.004	-0.013	72.398	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	276	TYR	0	0.016	0.008	67.359	0.012	0.012	0.000	0.000	0.000	0.000
220	A	277	LEU	0	-0.013	-0.016	65.944	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	278	LEU	0	-0.034	-0.027	69.913	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	279	SER	0	-0.094	-0.031	72.324	0.027	0.027	0.000	0.000	0.000	0.000
223	A	280	HIS	0	0.035	0.021	65.758	0.036	0.036	0.000	0.000	0.000	0.000
224	A	281	PRO	0	0.016	0.005	68.372	0.007	0.007	0.000	0.000	0.000	0.000
225	A	282	GLU	-1	-0.810	-0.904	63.303	-5.071	-5.071	0.000	0.000	0.000	0.000
226	A	283	VAL	0	-0.037	-0.009	65.845	-0.093	-0.093	0.000	0.000	0.000	0.000
227	A	284	LYS	1	0.920	0.962	66.306	4.850	4.850	0.000	0.000	0.000	0.000
228	A	285	GLY	0	0.028	0.040	69.353	0.070	0.070	0.000	0.000	0.000	0.000
229	A	286	PRO	0	-0.050	-0.043	71.496	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	287	GLY	0	0.024	0.003	72.971	0.049	0.049	0.000	0.000	0.000	0.000
231	A	288	VAL	0	-0.024	-0.009	68.938	-0.060	-0.060	0.000	0.000	0.000	0.000
232	A	289	GLY	0	-0.001	-0.004	66.749	0.041	0.041	0.000	0.000	0.000	0.000
233	A	290	LEU	0	-0.034	-0.020	66.915	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	291	LEU	0	0.038	0.013	59.172	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	292	GLY	0	-0.009	-0.004	63.586	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	293	ILE	0	-0.030	0.000	58.283	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	294	SER	0	0.025	0.008	61.665	0.017	0.017	0.000	0.000	0.000	0.000
238	A	295	LYS	1	0.841	0.919	64.097	4.571	4.571	0.000	0.000	0.000	0.000
239	A	296	GLY	0	0.052	0.029	65.045	0.077	0.077	0.000	0.000	0.000	0.000
240	A	297	GLY	0	0.024	0.006	65.757	0.029	0.029	0.000	0.000	0.000	0.000
241	A	298	GLU	-1	-0.760	-0.880	66.761	-4.479	-4.479	0.000	0.000	0.000	0.000
242	A	299	LEU	0	-0.030	-0.025	68.541	0.083	0.083	0.000	0.000	0.000	0.000
243	A	300	CYS	0	-0.031	0.010	67.260	0.038	0.038	0.000	0.000	0.000	0.000
244	A	301	LEU	0	-0.014	0.005	70.109	0.061	0.061	0.000	0.000	0.000	0.000
245	A	302	SER	0	0.008	0.012	72.809	0.092	0.092	0.000	0.000	0.000	0.000
246	A	303	MET	0	-0.016	-0.006	71.443	0.043	0.043	0.000	0.000	0.000	0.000
247	A	304	ALA	0	0.017	-0.003	73.299	0.052	0.052	0.000	0.000	0.000	0.000
248	A	305	SER	0	-0.052	-0.033	75.237	0.051	0.051	0.000	0.000	0.000	0.000
249	A	306	PHE	0	-0.068	-0.035	78.214	0.062	0.062	0.000	0.000	0.000	0.000
250	A	307	LEU	0	-0.023	0.005	75.368	0.049	0.049	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.963	0.975	78.477	3.884	3.884	0.000	0.000	0.000	0.000
252	A	309	GLY	0	0.054	0.020	76.386	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	310	ILE	0	0.008	0.014	71.623	-0.063	-0.063	0.000	0.000	0.000	0.000
254	A	311	THR	0	-0.007	0.003	70.877	0.061	0.061	0.000	0.000	0.000	0.000
255	A	312	ALA	0	-0.020	-0.016	68.133	0.012	0.012	0.000	0.000	0.000	0.000
256	A	313	ALA	0	0.010	0.011	67.724	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	314	VAL	0	-0.023	-0.003	61.577	0.006	0.006	0.000	0.000	0.000	0.000
258	A	315	VAL	0	-0.019	-0.007	64.705	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	316	ILE	0	0.018	0.004	58.712	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	317	ASN	0	0.034	0.005	59.588	0.068	0.068	0.000	0.000	0.000	0.000
261	A	318	GLY	0	0.036	0.012	63.453	0.007	0.007	0.000	0.000	0.000	0.000
262	A	319	SER	0	-0.020	-0.013	66.719	0.012	0.012	0.000	0.000	0.000	0.000
263	A	320	VAL	0	0.039	0.006	69.970	0.007	0.007	0.000	0.000	0.000	0.000
264	A	321	ALA	0	-0.040	-0.004	73.131	0.077	0.077	0.000	0.000	0.000	0.000
265	A	322	ASN	0	-0.024	-0.022	73.220	-0.105	-0.105	0.000	0.000	0.000	0.000
266	A	323	VAL	0	0.001	-0.011	70.392	0.044	0.044	0.000	0.000	0.000	0.000
267	A	324	GLY	0	-0.003	-0.013	71.915	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	325	GLY	0	0.038	0.022	72.940	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	326	THR	0	-0.045	-0.009	75.731	0.028	0.028	0.000	0.000	0.000	0.000
270	A	327	LEU	0	0.008	0.022	75.443	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	328	ARG	1	0.942	0.959	78.552	3.920	3.920	0.000	0.000	0.000	0.000
272	A	329	TYR	0	-0.003	-0.019	80.301	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	330	LYS	1	0.965	0.991	82.388	3.875	3.875	0.000	0.000	0.000	0.000
274	A	331	GLY	0	-0.041	-0.011	85.842	0.006	0.006	0.000	0.000	0.000	0.000
275	A	332	GLU	-1	-0.832	-0.898	84.470	-3.777	-3.777	0.000	0.000	0.000	0.000
276	A	333	THR	0	-0.013	-0.039	83.062	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	334	LEU	0	-0.027	0.005	78.238	0.021	0.021	0.000	0.000	0.000	0.000
278	A	335	PRO	0	-0.001	0.006	80.028	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	336	PRO	0	-0.028	-0.006	76.602	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	337	VAL	0	0.005	0.006	74.445	0.048	0.048	0.000	0.000	0.000	0.000
281	A	338	GLY	0	-0.013	-0.004	76.480	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	339	VAL	0	-0.027	-0.021	72.674	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	340	ASN	0	0.007	-0.015	74.269	0.050	0.050	0.000	0.000	0.000	0.000
284	A	341	ARG	1	0.985	0.979	70.339	4.480	4.480	0.000	0.000	0.000	0.000
285	A	342	ASN	0	0.039	0.027	71.874	-0.080	-0.080	0.000	0.000	0.000	0.000
286	A	343	ARG	1	0.826	0.925	72.008	4.280	4.280	0.000	0.000	0.000	0.000
287	A	344	ILE	0	-0.040	-0.005	66.531	-0.056	-0.056	0.000	0.000	0.000	0.000
288	A	345	LYS	1	0.946	0.986	65.560	4.804	4.804	0.000	0.000	0.000	0.000
289	A	346	VAL	0	0.023	0.008	62.649	-0.055	-0.055	0.000	0.000	0.000	0.000
290	A	347	THR	0	-0.014	0.000	60.821	0.021	0.021	0.000	0.000	0.000	0.000
291	A	348	LYS	1	0.917	0.967	57.307	5.309	5.309	0.000	0.000	0.000	0.000
292	A	349	ASP	-1	-0.814	-0.917	53.767	-5.970	-5.970	0.000	0.000	0.000	0.000
293	A	350	GLY	0	-0.052	-0.027	56.952	0.112	0.112	0.000	0.000	0.000	0.000
294	A	351	TYR	0	-0.039	-0.019	53.190	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	352	ALA	0	-0.007	-0.008	59.373	0.066	0.066	0.000	0.000	0.000	0.000
296	A	353	ASP	-1	-0.822	-0.916	61.358	-5.176	-5.176	0.000	0.000	0.000	0.000
297	A	354	ILE	0	0.003	-0.024	63.398	0.099	0.099	0.000	0.000	0.000	0.000
298	A	355	VAL	0	0.027	0.046	64.390	0.081	0.081	0.000	0.000	0.000	0.000
299	A	356	ASP	-1	-0.920	-0.982	66.320	-4.597	-4.597	0.000	0.000	0.000	0.000
300	A	357	VAL	0	-0.033	-0.012	68.751	0.089	0.089	0.000	0.000	0.000	0.000
301	A	358	LEU	0	-0.011	-0.001	69.964	0.077	0.077	0.000	0.000	0.000	0.000
302	A	359	ASN	0	-0.040	-0.024	72.967	-0.047	-0.047	0.000	0.000	0.000	0.000
303	A	360	SER	0	0.052	0.024	75.769	-0.042	-0.042	0.000	0.000	0.000	0.000
304	A	361	PRO	0	0.010	0.006	75.605	0.050	0.050	0.000	0.000	0.000	0.000
305	A	362	LEU	0	-0.010	-0.018	77.331	0.043	0.043	0.000	0.000	0.000	0.000
306	A	363	GLU	-1	-0.934	-0.960	80.394	-3.944	-3.944	0.000	0.000	0.000	0.000
307	A	364	GLY	0	0.013	0.008	82.855	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	365	PRO	0	0.016	-0.013	84.542	0.007	0.007	0.000	0.000	0.000	0.000
309	A	366	ASP	-1	-0.757	-0.876	79.841	-4.053	-4.053	0.000	0.000	0.000	0.000
310	A	367	GLN	0	-0.045	-0.011	80.734	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	368	LYS	1	0.901	0.949	82.730	3.674	3.674	0.000	0.000	0.000	0.000
312	A	369	SER	0	-0.020	-0.002	78.361	-0.023	-0.023	0.000	0.000	0.000	0.000
313	A	370	PHE	0	-0.020	-0.005	77.564	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	371	ILE	0	0.005	0.005	74.147	0.051	0.051	0.000	0.000	0.000	0.000
315	A	372	PRO	0	-0.014	0.019	78.125	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	373	VAL	0	0.048	-0.007	74.953	0.016	0.016	0.000	0.000	0.000	0.000
317	A	374	GLU	-1	-0.847	-0.909	78.080	-3.958	-3.958	0.000	0.000	0.000	0.000
318	A	375	ARG	1	0.769	0.868	80.919	3.889	3.889	0.000	0.000	0.000	0.000
319	A	376	ALA	0	0.008	0.025	76.399	0.004	0.004	0.000	0.000	0.000	0.000
320	A	377	GLU	-1	-0.983	-0.990	78.382	-3.978	-3.978	0.000	0.000	0.000	0.000
321	A	378	SER	0	-0.008	-0.006	72.166	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	379	THR	0	-0.045	-0.005	70.051	0.054	0.054	0.000	0.000	0.000	0.000
323	A	380	PHE	0	0.014	0.007	69.495	-0.035	-0.035	0.000	0.000	0.000	0.000
324	A	381	LEU	0	-0.008	0.006	62.051	0.015	0.015	0.000	0.000	0.000	0.000
325	A	382	PHE	0	-0.006	-0.007	65.631	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	383	LEU	0	-0.003	0.002	59.123	-0.035	-0.035	0.000	0.000	0.000	0.000
327	A	384	VAL	0	0.024	-0.008	61.884	0.018	0.018	0.000	0.000	0.000	0.000
328	A	385	GLY	0	0.018	0.011	58.920	-0.071	-0.071	0.000	0.000	0.000	0.000
329	A	386	GLN	0	-0.072	-0.046	59.493	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	387	ASP	-1	-0.843	-0.925	56.704	-5.521	-5.521	0.000	0.000	0.000	0.000
331	A	388	ASP	-1	-0.756	-0.839	59.279	-5.241	-5.241	0.000	0.000	0.000	0.000
332	A	389	HIS	1	0.862	0.908	58.992	5.383	5.383	0.000	0.000	0.000	0.000
333	A	390	ASN	0	-0.026	0.000	61.755	0.026	0.026	0.000	0.000	0.000	0.000
334	A	391	TRP	0	-0.086	-0.043	63.204	0.113	0.113	0.000	0.000	0.000	0.000
335	A	392	LYS	1	0.955	0.992	65.192	4.498	4.498	0.000	0.000	0.000	0.000
336	A	393	SER	0	0.009	-0.027	63.576	0.094	0.094	0.000	0.000	0.000	0.000
337	A	394	GLU	-1	-0.842	-0.918	65.274	-4.851	-4.851	0.000	0.000	0.000	0.000
338	A	395	PHE	0	-0.038	-0.016	66.941	0.060	0.060	0.000	0.000	0.000	0.000
339	A	396	TYR	0	0.043	0.006	68.500	0.065	0.065	0.000	0.000	0.000	0.000
340	A	397	ALA	0	0.047	0.026	67.755	0.056	0.056	0.000	0.000	0.000	0.000
341	A	398	ASN	0	-0.003	-0.006	69.625	0.045	0.045	0.000	0.000	0.000	0.000
342	A	399	GLU	-1	-0.844	-0.942	72.072	-4.152	-4.152	0.000	0.000	0.000	0.000
343	A	400	ALA	0	0.004	0.013	72.747	0.070	0.070	0.000	0.000	0.000	0.000
344	A	401	CYS	0	-0.025	-0.009	72.553	0.042	0.042	0.000	0.000	0.000	0.000
345	A	402	LYS	1	0.860	0.933	74.572	4.249	4.249	0.000	0.000	0.000	0.000
346	A	403	ARG	1	0.867	0.944	77.681	4.036	4.036	0.000	0.000	0.000	0.000
347	A	404	LEU	0	0.017	-0.004	74.655	0.056	0.056	0.000	0.000	0.000	0.000
348	A	405	GLN	0	0.009	-0.011	76.853	0.012	0.012	0.000	0.000	0.000	0.000
349	A	406	ALA	0	-0.037	0.001	79.831	0.046	0.046	0.000	0.000	0.000	0.000
350	A	407	HIS	0	-0.043	-0.021	82.261	0.091	0.091	0.000	0.000	0.000	0.000
351	A	408	GLY	0	-0.009	0.003	82.765	0.017	0.017	0.000	0.000	0.000	0.000
352	A	409	ARG	1	0.844	0.925	78.543	3.978	3.978	0.000	0.000	0.000	0.000
353	A	410	ARG	1	0.894	0.920	74.175	4.274	4.274	0.000	0.000	0.000	0.000
354	A	411	LYS	1	0.969	0.986	71.832	4.420	4.420	0.000	0.000	0.000	0.000
355	A	412	PRO	0	-0.018	0.003	70.516	-0.029	-0.029	0.000	0.000	0.000	0.000
356	A	413	GLN	0	0.020	0.010	63.471	0.032	0.032	0.000	0.000	0.000	0.000
357	A	414	ILE	0	0.009	-0.009	65.543	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	415	ILE	0	-0.032	-0.005	59.511	0.003	0.003	0.000	0.000	0.000	0.000
359	A	416	CYS	0	-0.033	-0.013	61.767	0.001	0.001	0.000	0.000	0.000	0.000
360	A	417	TYR	0	-0.044	-0.050	56.011	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	418	PRO	0	0.064	0.021	55.794	0.024	0.024	0.000	0.000	0.000	0.000
362	A	419	GLU	-1	-0.911	-0.959	53.154	-6.126	-6.126	0.000	0.000	0.000	0.000
363	A	420	THR	0	-0.004	0.010	53.729	-0.159	-0.159	0.000	0.000	0.000	0.000
364	A	421	GLY	0	0.020	0.011	55.127	0.116	0.116	0.000	0.000	0.000	0.000
365	A	422	HIS	0	-0.084	-0.067	56.916	0.024	0.024	0.000	0.000	0.000	0.000
366	A	423	TYR	0	-0.009	-0.011	54.829	0.031	0.031	0.000	0.000	0.000	0.000
367	A	424	ILE	0	-0.006	0.005	54.243	-0.129	-0.129	0.000	0.000	0.000	0.000
368	A	425	GLU	-1	-0.839	-0.900	51.731	-5.822	-5.822	0.000	0.000	0.000	0.000
369	A	426	PRO	0	-0.011	-0.020	50.883	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	427	PRO	0	0.034	0.007	47.837	-0.069	-0.069	0.000	0.000	0.000	0.000
371	A	428	TYR	0	-0.014	-0.020	43.605	-0.062	-0.062	0.000	0.000	0.000	0.000
372	A	429	PHE	0	-0.019	0.019	44.933	-0.132	-0.132	0.000	0.000	0.000	0.000
373	A	430	PRO	0	0.032	0.035	44.522	0.083	0.083	0.000	0.000	0.000	0.000
374	A	431	LEU	0	-0.010	0.004	46.459	0.124	0.124	0.000	0.000	0.000	0.000
375	A	432	CYS	0	-0.051	-0.006	48.528	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	433	ARG	1	0.961	0.974	48.204	6.551	6.551	0.000	0.000	0.000	0.000
377	A	434	ALA	0	0.060	0.015	52.494	0.143	0.143	0.000	0.000	0.000	0.000
378	A	435	SER	0	-0.013	0.014	53.293	-0.060	-0.060	0.000	0.000	0.000	0.000
379	A	443	PRO	0	0.011	0.002	56.986	0.011	0.011	0.000	0.000	0.000	0.000
380	A	444	ILE	0	-0.033	-0.018	59.155	0.050	0.050	0.000	0.000	0.000	0.000
381	A	445	ILE	0	0.017	0.016	56.297	-0.116	-0.116	0.000	0.000	0.000	0.000
382	A	446	TRP	0	-0.017	-0.027	55.360	0.140	0.140	0.000	0.000	0.000	0.000
383	A	447	GLY	0	0.003	0.014	56.461	0.073	0.073	0.000	0.000	0.000	0.000
384	A	448	GLY	0	-0.037	-0.022	53.658	-0.055	-0.055	0.000	0.000	0.000	0.000
385	A	449	GLU	-1	-0.844	-0.922	50.109	-6.305	-6.305	0.000	0.000	0.000	0.000
386	A	450	PRO	0	-0.006	-0.015	45.721	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	451	ARG	1	0.878	0.926	44.099	7.031	7.031	0.000	0.000	0.000	0.000
388	A	452	ALA	0	0.018	0.018	46.901	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	453	HIS	0	0.060	0.024	50.391	0.108	0.108	0.000	0.000	0.000	0.000
390	A	454	ALA	0	-0.005	0.005	46.371	0.050	0.050	0.000	0.000	0.000	0.000
391	A	455	MET	0	-0.029	-0.021	45.172	0.013	0.013	0.000	0.000	0.000	0.000
392	A	456	ALA	0	0.039	0.028	49.489	0.063	0.063	0.000	0.000	0.000	0.000
393	A	457	GLN	0	-0.014	-0.005	49.313	0.171	0.171	0.000	0.000	0.000	0.000
394	A	458	VAL	0	-0.033	-0.012	47.027	0.057	0.057	0.000	0.000	0.000	0.000
395	A	459	ASP	-1	-0.842	-0.914	50.363	-5.734	-5.734	0.000	0.000	0.000	0.000
396	A	460	ALA	0	0.065	0.033	53.417	0.099	0.099	0.000	0.000	0.000	0.000
397	A	461	TRP	0	-0.067	-0.042	51.141	0.149	0.149	0.000	0.000	0.000	0.000
398	A	462	LYS	1	0.945	0.965	48.906	6.430	6.430	0.000	0.000	0.000	0.000
399	A	463	GLN	0	-0.031	-0.010	54.914	0.200	0.200	0.000	0.000	0.000	0.000
400	A	464	LEU	0	-0.006	-0.005	57.257	0.112	0.112	0.000	0.000	0.000	0.000
401	A	465	GLN	0	-0.017	-0.001	52.902	0.087	0.087	0.000	0.000	0.000	0.000
402	A	466	THR	0	0.001	0.009	57.684	0.073	0.073	0.000	0.000	0.000	0.000
403	A	467	PHE	0	-0.009	-0.007	59.939	0.098	0.098	0.000	0.000	0.000	0.000
404	A	468	PHE	0	-0.006	-0.026	61.113	0.103	0.103	0.000	0.000	0.000	0.000
405	A	469	HIS	0	0.021	0.011	57.541	0.156	0.156	0.000	0.000	0.000	0.000
406	A	470	LYS	1	0.894	0.964	62.742	4.817	4.817	0.000	0.000	0.000	0.000
407	A	471	HIS	0	-0.069	-0.045	65.376	0.141	0.141	0.000	0.000	0.000	0.000
408	A	472	LEU	0	-0.029	0.013	64.878	0.085	0.085	0.000	0.000	0.000	0.000

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