FMO DATABASE

FMODB ID: MNJQZ

Calculation Name: 3T5A-A-Xray372

Preferred Name: Acyl-CoA synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5A

Chain ID: A

ChEMBL ID: CHEMBL5766

UniProt ID: P9WQ59

Base Structure: X-ray

Registration Date: 2023-09-23

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8242521.318748
FMO2-HF: Nuclear repulsion	8068649.448118
FMO2-HF: Total energy	-173871.87063
FMO2-MP2: Total energy	-174378.349108

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-227.346	-221.837	0.938	-2.251	-4.196	-0.01

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.984 / q_NPA : 0.988

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	6	LEU	0	0.062	0.026	3.869	-1.955	-0.656	0.001	-0.662	-0.638	0.002
4	A	7	PRO	0	0.026	0.026	6.251	0.342	0.342	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.018	0.004	2.376	0.353	1.007	0.569	-0.452	-0.771	-0.004
6	A	9	ALA	0	-0.021	0.000	3.616	0.154	0.483	0.004	-0.056	-0.277	0.000
7	A	10	LEU	0	0.048	0.033	4.777	2.037	2.100	-0.001	-0.006	-0.056	0.000
8	A	11	ARG	1	0.848	0.920	4.987	28.084	28.084	0.000	0.000	0.000	0.000
9	A	12	ALA	0	-0.058	-0.021	6.437	1.556	1.556	0.000	0.000	0.000	0.000
10	A	13	CYS	0	0.035	0.016	8.047	1.670	1.670	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.009	-0.012	10.491	1.744	1.744	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.898	0.948	11.981	21.079	21.079	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.055	-0.033	9.321	0.968	0.968	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.034	-0.014	12.718	-0.702	-0.702	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.003	0.000	15.785	0.378	0.378	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.031	-0.025	16.982	0.220	0.220	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.808	-0.875	17.147	-16.399	-16.399	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.034	-0.037	18.255	-0.335	-0.335	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.012	0.007	14.920	-0.732	-0.732	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.003	-0.010	13.526	-0.387	-0.387	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.006	-0.005	18.661	0.454	0.454	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.049	-0.026	22.238	-0.378	-0.378	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.001	0.012	24.458	0.232	0.232	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.837	-0.913	27.893	-9.556	-9.556	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.012	-0.025	29.336	0.183	0.183	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-1.011	-0.998	31.747	-9.261	-9.261	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.047	-0.017	34.432	0.482	0.482	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.868	-0.925	35.586	-8.136	-8.136	0.000	0.000	0.000	0.000
29	A	32	TRP	0	-0.007	-0.009	35.847	-0.237	-0.237	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.851	-0.931	35.975	-8.344	-8.344	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.005	0.005	32.732	-0.269	-0.269	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.030	-0.020	30.836	0.005	0.005	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.054	0.015	27.307	-0.272	-0.272	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.001	0.017	24.980	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.025	-0.018	22.241	-0.546	-0.546	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.012	0.005	19.138	0.284	0.284	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.028	0.012	18.708	-0.546	-0.546	0.000	0.000	0.000	0.000
38	A	41	TRP	0	0.067	0.030	11.278	-0.537	-0.537	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.041	-0.039	14.679	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.022	0.005	16.667	0.073	0.073	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.046	0.029	13.575	0.224	0.224	0.000	0.000	0.000	0.000
42	A	45	TYR	0	0.019	0.001	10.217	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.856	0.936	14.481	13.108	13.108	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.882	0.939	17.681	12.598	12.598	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.032	-0.024	12.009	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.062	-0.028	12.930	0.196	0.196	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.014	0.002	15.793	0.541	0.541	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.004	0.012	17.649	0.432	0.432	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.008	-0.005	14.713	0.314	0.314	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.064	-0.035	16.694	0.040	0.040	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.779	-0.853	19.203	-10.660	-10.660	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.006	0.006	17.327	0.285	0.285	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.123	-0.080	18.852	0.186	0.186	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.757	0.863	20.108	11.350	11.350	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.010	0.007	22.772	0.424	0.424	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.001	0.009	22.179	-0.516	-0.516	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.079	-0.050	20.792	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.022	-0.009	14.601	-0.227	-0.227	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.000	0.003	15.936	0.200	0.200	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.839	-0.893	16.786	-11.658	-11.658	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.790	0.895	18.311	11.648	11.648	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.000	-0.005	18.511	0.622	0.622	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.013	0.003	19.772	-0.535	-0.535	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.035	-0.003	18.046	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.030	-0.033	22.253	0.098	0.098	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.057	0.035	24.225	0.420	0.420	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.027	0.011	25.914	-0.174	-0.174	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.074	-0.056	23.145	-0.346	-0.346	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.083	0.037	23.367	0.414	0.414	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.007	-0.007	20.090	-0.598	-0.598	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.856	-0.937	20.137	-12.594	-12.594	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.020	-0.028	19.104	-0.564	-0.564	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.026	-0.008	15.667	-0.611	-0.611	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.006	-0.012	16.006	-0.894	-0.894	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.021	0.017	16.966	-0.214	-0.214	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.011	-0.014	11.974	-0.348	-0.348	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.009	-0.008	10.536	-0.870	-0.870	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.049	0.023	12.265	-0.767	-0.767	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.018	-0.001	14.573	0.106	0.106	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.017	0.002	9.677	-0.587	-0.587	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.030	-0.018	9.117	-0.975	-0.975	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.019	0.029	11.153	0.240	0.240	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.022	-0.004	11.788	0.715	0.715	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.774	0.873	12.788	14.370	14.370	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.022	0.003	14.172	-0.926	-0.926	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.037	0.019	15.145	0.939	0.939	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.006	-0.016	16.939	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.004	0.015	17.226	0.554	0.554	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.010	0.002	20.189	0.270	0.270	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.003	-0.008	23.796	-0.257	-0.257	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.053	0.046	26.383	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.011	0.020	29.314	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	96	GLN	0	0.041	0.015	30.719	0.307	0.307	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.042	0.017	34.131	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.011	0.011	37.498	0.224	0.224	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.027	0.007	38.122	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.039	-0.020	40.203	0.053	0.053	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.825	-0.870	35.790	-8.439	-8.439	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.786	-0.867	35.780	-8.366	-8.366	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.771	0.864	31.712	8.783	8.783	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.018	0.019	29.908	-0.266	-0.266	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.791	-0.886	30.261	-8.880	-8.880	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.051	-0.048	32.251	-0.162	-0.162	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.038	0.018	25.733	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.029	0.010	27.211	-0.349	-0.349	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.013	-0.014	28.548	0.022	0.022	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.821	-0.875	26.749	-10.856	-10.856	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.007	-0.018	23.391	-0.245	-0.245	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.031	-0.009	24.228	-0.183	-0.183	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.029	0.005	23.679	-0.226	-0.226	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.017	0.006	22.273	0.429	0.429	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.009	-0.007	22.545	0.312	0.312	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.027	-0.022	23.715	-0.327	-0.327	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.002	0.019	19.596	0.295	0.295	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.003	-0.024	23.863	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.007	-0.018	26.334	-0.325	-0.325	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.071	-0.008	28.740	0.248	0.248	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.067	-0.024	30.660	0.162	0.162	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.032	-0.021	30.150	0.066	0.066	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.020	0.027	31.867	0.015	0.015	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.904	-0.951	32.813	-7.871	-7.871	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.909	-0.971	34.329	-8.220	-8.220	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.025	-0.016	29.501	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.017	-0.011	32.538	0.039	0.039	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.100	-0.044	34.939	0.266	0.266	0.000	0.000	0.000	0.000
126	A	129	HIS	1	0.770	0.865	33.467	8.552	8.552	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.081	0.048	31.077	-0.249	-0.249	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.036	0.039	33.787	0.213	0.213	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.802	0.879	35.936	7.884	7.884	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.939	0.948	35.256	7.575	7.575	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.101	0.042	32.469	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.014	0.015	30.813	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.772	-0.878	26.766	-9.941	-9.941	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.081	-0.026	30.442	0.255	0.255	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.057	-0.009	32.100	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.007	0.003	27.228	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.014	-0.019	26.526	0.371	0.371	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.060	-0.017	26.674	-0.355	-0.355	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.015	-0.009	23.504	0.168	0.168	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.863	-0.943	26.225	-9.292	-9.292	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.000	-0.014	22.139	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.800	-0.882	24.984	-10.090	-10.090	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.042	-0.005	27.366	0.232	0.232	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.045	-0.012	22.979	0.137	0.137	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.866	-0.940	26.425	-10.336	-10.336	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.043	-0.029	21.422	-0.419	-0.419	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.808	-0.894	21.593	-13.060	-13.060	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.042	0.047	23.627	0.101	0.101	0.000	0.000	0.000	0.000
149	A	152	PRO	0	-0.060	-0.025	21.914	-0.554	-0.554	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.040	-0.002	17.968	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.013	-0.007	18.803	-0.292	-0.292	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.021	-0.030	13.651	0.066	0.066	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.062	-0.024	13.388	-0.911	-0.911	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.004	-0.003	11.784	0.566	0.566	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.815	0.886	12.276	14.712	14.712	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.821	-0.903	6.384	-25.639	-25.639	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.782	-0.844	8.332	-17.657	-17.657	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.984	-1.006	10.681	-16.186	-16.186	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.055	-0.031	8.920	0.953	0.953	0.000	0.000	0.000	0.000
160	A	163	PRO	0	0.002	0.023	10.923	-0.357	-0.357	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.025	-0.004	9.743	-1.932	-1.932	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.009	-0.018	10.562	-1.609	-1.609	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.006	0.016	9.978	0.240	0.240	0.000	0.000	0.000	0.000
164	A	167	TYR	0	0.001	-0.032	11.812	0.526	0.526	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.011	0.008	15.216	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.047	-0.043	17.684	-0.258	-0.258	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.028	-0.023	19.418	0.206	0.206	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.026	0.013	23.048	-0.223	-0.223	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.023	-0.014	25.727	0.119	0.119	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.035	-0.008	28.175	0.356	0.356	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.035	-0.039	27.386	0.257	0.257	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.058	0.009	27.403	0.065	0.065	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.769	0.876	30.486	8.921	8.921	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.012	-0.019	31.141	0.225	0.225	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.023	0.001	28.977	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.036	0.006	25.771	0.061	0.061	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.037	0.015	22.308	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.020	-0.004	17.787	-0.096	-0.096	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.007	-0.017	15.824	-0.494	-0.494	0.000	0.000	0.000	0.000
180	A	183	MET	0	-0.006	0.026	12.846	-0.488	-0.488	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.001	-0.019	10.733	-1.028	-1.028	0.000	0.000	0.000	0.000
182	A	185	HIS	0	0.023	-0.010	5.846	-3.264	-3.264	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.028	-0.002	6.484	-7.477	-7.477	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.032	0.032	7.763	-0.646	-0.646	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.012	0.004	7.694	0.252	0.252	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.780	0.874	2.810	44.925	46.119	0.331	-0.264	-1.261	-0.002
187	A	190	VAL	0	0.042	0.015	5.414	-1.399	-1.399	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.011	-0.005	7.935	2.670	2.670	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.012	0.006	4.448	1.964	2.098	-0.001	-0.004	-0.129	0.000
190	A	193	GLU	-1	-0.810	-0.892	3.220	-63.090	-61.606	0.020	-0.749	-0.755	-0.006
191	A	194	GLN	0	0.026	0.004	7.748	0.548	0.548	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.024	0.001	11.402	1.851	1.851	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.035	0.023	9.287	2.164	2.164	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.001	-0.006	11.308	1.443	1.443	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.030	-0.004	12.947	1.444	1.444	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.029	-0.033	14.053	1.659	1.659	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.012	0.011	13.911	1.413	1.413	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.041	0.032	14.483	-0.969	-0.969	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.936	-0.969	15.654	-15.551	-15.551	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.103	-0.066	14.062	0.816	0.816	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.922	-0.953	9.070	-30.196	-30.196	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.006	0.003	9.501	-2.801	-2.801	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.042	-0.034	9.120	-0.503	-0.503	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.006	0.009	11.430	1.723	1.723	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.004	0.018	14.548	-0.330	-0.330	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.025	-0.004	17.220	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.051	-0.032	18.912	0.816	0.816	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.012	0.015	17.610	0.418	0.418	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.012	-0.011	18.426	-0.445	-0.445	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.010	0.023	15.405	0.590	0.590	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.017	0.005	18.814	0.478	0.478	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.001	0.004	19.953	0.114	0.114	0.000	0.000	0.000	0.000
213	A	216	TRP	0	0.035	0.014	22.049	0.252	0.252	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.000	0.007	20.021	0.451	0.451	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.004	-0.001	22.156	-0.205	-0.205	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.035	0.003	19.226	-0.284	-0.284	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.001	0.010	19.057	-0.506	-0.506	0.000	0.000	0.000	0.000
218	A	221	HIS	1	0.863	0.944	20.314	12.427	12.427	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.838	-0.916	20.625	-12.527	-12.527	0.000	0.000	0.000	0.000
220	A	223	MET	0	0.004	0.014	15.110	0.058	0.058	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.007	0.017	16.634	-0.844	-0.844	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.034	0.020	14.246	-0.409	-0.409	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.006	0.006	11.208	-1.195	-1.195	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.004	-0.011	12.591	-1.325	-1.325	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.000	0.003	15.131	-0.255	-0.255	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.009	-0.006	12.585	0.196	0.196	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.057	-0.042	8.946	-1.151	-1.151	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.017	0.004	8.703	-2.811	-2.811	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.037	0.026	9.824	-1.962	-1.962	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.050	-0.026	7.427	-0.993	-0.993	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.049	-0.038	3.335	-2.702	-2.350	0.015	-0.058	-0.309	0.000
232	A	235	GLY	0	-0.016	-0.004	5.635	-5.523	-5.523	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.010	0.008	8.461	1.132	1.132	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.051	-0.038	10.304	2.192	2.192	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.003	-0.001	13.578	-0.172	-0.172	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.017	0.004	16.279	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.021	-0.007	18.073	0.530	0.530	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.015	-0.012	18.151	0.145	0.145	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.034	0.003	22.601	0.592	0.592	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.071	0.045	24.766	-0.356	-0.356	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.030	0.007	25.863	0.255	0.255	0.000	0.000	0.000	0.000
242	A	245	VAL	0	0.009	0.001	28.345	0.270	0.270	0.000	0.000	0.000	0.000
243	A	246	SER	0	0.034	0.024	29.816	0.413	0.413	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.002	0.011	29.091	0.237	0.237	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.004	-0.005	31.168	0.273	0.273	0.000	0.000	0.000	0.000
246	A	249	GLN	0	0.028	0.034	33.808	0.223	0.223	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.809	0.895	34.830	8.677	8.677	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.013	0.011	33.056	-0.201	-0.201	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.049	0.026	32.585	-0.297	-0.297	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.786	0.879	30.959	8.878	8.878	0.000	0.000	0.000	0.000
251	A	254	TRP	0	-0.007	-0.021	25.163	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	255	MET	0	-0.016	-0.004	28.505	-0.288	-0.288	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.018	-0.026	30.744	-0.225	-0.225	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.029	-0.013	25.522	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	258	MET	0	-0.029	-0.022	25.358	-0.547	-0.547	0.000	0.000	0.000	0.000
256	A	259	ALA	0	-0.023	0.019	27.387	-0.073	-0.073	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.009	-0.007	27.250	0.560	0.560	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.938	-0.957	28.112	-10.973	-10.973	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.019	-0.024	23.027	-0.360	-0.360	0.000	0.000	0.000	0.000
260	A	263	HIS	0	-0.027	-0.008	21.960	0.358	0.358	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.008	0.014	21.561	-0.813	-0.813	0.000	0.000	0.000	0.000
262	A	265	PHE	0	0.038	0.015	15.334	0.195	0.195	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.024	-0.029	20.553	0.054	0.054	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.028	0.015	19.673	-0.184	-0.184	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.015	0.005	21.762	0.216	0.216	0.000	0.000	0.000	0.000
266	A	269	PRO	0	0.059	0.025	24.644	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	270	ASN	0	0.078	0.048	26.760	0.552	0.552	0.000	0.000	0.000	0.000
268	A	271	PHE	0	0.045	0.004	29.303	0.229	0.229	0.000	0.000	0.000	0.000
269	A	272	ALA	0	-0.008	0.003	28.843	0.306	0.306	0.000	0.000	0.000	0.000
270	A	273	PHE	0	0.046	0.025	26.235	0.190	0.190	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.765	-0.855	31.998	-7.903	-7.903	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.026	-0.010	32.952	0.258	0.258	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.029	0.008	32.294	0.204	0.204	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.004	0.011	34.434	0.169	0.169	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.827	0.885	36.995	8.130	8.130	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.794	0.891	37.628	8.403	8.403	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.003	0.008	35.952	-0.164	-0.164	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.044	-0.034	38.354	0.137	0.137	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.738	-0.868	40.333	-7.786	-7.786	0.000	0.000	0.000	0.000
280	A	283	ASP	-1	-0.896	-0.949	41.919	-7.141	-7.141	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.824	-0.889	37.930	-8.184	-8.184	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.024	-0.003	34.311	-0.321	-0.321	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.001	0.006	38.771	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	287	GLY	0	-0.025	-0.007	39.315	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.827	0.915	32.032	9.326	9.326	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.824	-0.901	32.603	-9.378	-9.378	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.007	-0.015	30.595	-0.287	-0.287	0.000	0.000	0.000	0.000
288	A	291	GLY	0	-0.018	-0.011	29.886	-0.230	-0.230	0.000	0.000	0.000	0.000
289	A	292	ASN	0	-0.019	-0.015	26.731	-0.071	-0.071	0.000	0.000	0.000	0.000
290	A	293	ILE	0	-0.045	-0.011	24.808	-0.521	-0.521	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.047	-0.011	19.661	0.085	0.085	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.016	-0.032	19.449	0.382	0.382	0.000	0.000	0.000	0.000
293	A	296	ILE	0	-0.030	-0.015	21.951	-0.192	-0.192	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.020	0.013	17.507	0.514	0.514	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.046	-0.038	22.261	0.440	0.440	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.034	0.019	23.645	-0.081	-0.081	0.000	0.000	0.000	0.000
297	A	300	SER	0	0.046	-0.002	24.493	0.331	0.331	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.821	-0.863	26.344	-9.930	-9.930	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.801	0.852	28.227	9.858	9.858	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.000	0.017	28.814	0.232	0.232	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.058	-0.024	31.683	0.508	0.508	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.057	0.023	34.268	-0.076	-0.076	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.012	-0.002	35.154	-0.091	-0.091	0.000	0.000	0.000	0.000
304	A	307	THR	0	-0.035	-0.014	33.356	0.176	0.176	0.000	0.000	0.000	0.000
305	A	308	ILE	0	0.015	0.014	29.519	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.844	0.905	32.946	8.578	8.578	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.854	0.922	35.809	8.106	8.106	0.000	0.000	0.000	0.000
308	A	311	PHE	0	-0.012	-0.012	30.034	0.154	0.154	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.036	0.016	33.169	0.015	0.015	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.802	-0.897	34.447	-8.243	-8.243	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.655	0.814	37.195	8.296	8.296	0.000	0.000	0.000	0.000
312	A	315	PHE	0	0.036	0.006	34.060	0.142	0.142	0.000	0.000	0.000	0.000
313	A	316	ALA	0	0.033	0.028	35.885	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	317	ARG	1	0.800	0.887	36.853	7.633	7.633	0.000	0.000	0.000	0.000
315	A	318	PHE	0	-0.005	-0.001	36.257	0.153	0.153	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.009	-0.023	33.713	-0.256	-0.256	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.014	0.029	29.587	-0.310	-0.310	0.000	0.000	0.000	0.000
318	A	321	GLN	0	0.016	0.013	28.937	0.200	0.200	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.849	-0.923	29.258	-9.507	-9.507	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.883	0.937	27.178	10.763	10.763	0.000	0.000	0.000	0.000
321	A	324	VAL	0	0.008	0.021	24.904	-0.329	-0.329	0.000	0.000	0.000	0.000
322	A	325	ILE	0	-0.035	-0.007	24.392	-0.504	-0.504	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.837	0.900	21.045	13.136	13.136	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.013	0.001	23.328	-0.338	-0.338	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.011	-0.025	19.316	-0.315	-0.315	0.000	0.000	0.000	0.000
326	A	329	TYR	0	-0.019	-0.042	21.401	0.342	0.342	0.000	0.000	0.000	0.000
327	A	330	TRP	0	0.013	-0.010	18.895	-0.897	-0.897	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.038	0.024	19.882	0.697	0.697	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.039	-0.026	20.124	-0.466	-0.466	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.776	-0.857	20.537	-11.775	-11.775	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.006	-0.008	20.056	-0.246	-0.246	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.040	-0.024	14.513	-0.752	-0.752	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.025	0.018	15.248	-1.160	-1.160	0.000	0.000	0.000	0.000
334	A	337	TYR	0	0.022	0.014	14.303	1.167	1.167	0.000	0.000	0.000	0.000
335	A	338	VAL	0	-0.014	0.001	15.915	-0.666	-0.666	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.056	0.028	18.101	-0.304	-0.304	0.000	0.000	0.000	0.000
337	A	340	THR	0	-0.040	-0.030	19.234	-0.336	-0.336	0.000	0.000	0.000	0.000
338	A	341	SER	0	0.019	0.016	21.268	0.114	0.114	0.000	0.000	0.000	0.000
339	A	342	LYN	0	0.064	0.039	22.671	-0.414	-0.414	0.000	0.000	0.000	0.000
340	A	343	PRO	0	0.019	0.035	20.705	0.301	0.301	0.000	0.000	0.000	0.000
341	A	344	GLY	0	0.049	0.025	22.989	0.385	0.385	0.000	0.000	0.000	0.000
342	A	345	GLN	0	-0.057	-0.039	25.362	0.066	0.066	0.000	0.000	0.000	0.000
343	A	346	PRO	0	0.025	0.007	27.732	-0.333	-0.333	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.003	0.012	27.712	0.011	0.011	0.000	0.000	0.000	0.000
345	A	348	GLU	-1	-0.788	-0.857	29.138	-10.054	-10.054	0.000	0.000	0.000	0.000
346	A	349	THR	0	-0.030	-0.024	30.595	-0.261	-0.261	0.000	0.000	0.000	0.000
347	A	350	VAL	0	-0.017	-0.004	33.271	0.190	0.190	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.831	-0.878	35.684	-8.039	-8.039	0.000	0.000	0.000	0.000
349	A	352	PHE	0	-0.003	-0.021	34.366	0.035	0.035	0.000	0.000	0.000	0.000
350	A	353	ASP	-1	-0.823	-0.897	39.965	-6.909	-6.909	0.000	0.000	0.000	0.000
351	A	354	THR	0	0.039	0.001	42.440	-0.149	-0.149	0.000	0.000	0.000	0.000
352	A	355	GLU	-1	-0.953	-0.950	43.468	-6.454	-6.454	0.000	0.000	0.000	0.000
353	A	356	SER	0	-0.031	-0.046	43.667	0.017	0.017	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.002	0.017	36.862	-0.092	-0.092	0.000	0.000	0.000	0.000
355	A	358	SER	0	-0.043	-0.033	40.417	-0.152	-0.152	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.068	-0.027	42.605	0.018	0.018	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.014	0.014	39.706	0.033	0.033	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.049	-0.033	39.334	-0.212	-0.212	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.036	0.022	36.865	0.181	0.181	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.873	0.917	38.851	7.242	7.242	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.032	0.027	37.869	0.112	0.112	0.000	0.000	0.000	0.000
362	A	365	CYS	0	-0.087	-0.040	40.261	0.147	0.147	0.000	0.000	0.000	0.000
363	A	366	ALA	0	0.046	0.022	41.690	0.015	0.015	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.009	-0.008	43.191	0.206	0.206	0.000	0.000	0.000	0.000
365	A	368	GLY	0	-0.037	-0.022	44.757	-0.105	-0.105	0.000	0.000	0.000	0.000
366	A	369	GLY	0	0.003	0.007	46.378	0.000	0.000	0.000	0.000	0.000	0.000
367	A	370	ALA	0	-0.012	0.024	42.041	0.002	0.002	0.000	0.000	0.000	0.000
368	A	371	THR	0	-0.005	-0.009	38.412	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.030	-0.041	37.230	-0.091	-0.091	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.040	-0.013	32.758	-0.094	-0.094	0.000	0.000	0.000	0.000
371	A	374	ILE	0	-0.037	-0.025	28.161	0.034	0.034	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.027	-0.025	28.934	-0.151	-0.151	0.000	0.000	0.000	0.000
373	A	376	TYR	0	-0.017	-0.006	23.517	-0.226	-0.226	0.000	0.000	0.000	0.000
374	A	377	MET	0	0.011	0.004	21.808	0.493	0.493	0.000	0.000	0.000	0.000
375	A	378	LEU	0	0.026	0.015	22.144	-0.426	-0.426	0.000	0.000	0.000	0.000
376	A	379	PRO	0	-0.054	0.000	17.353	-0.240	-0.240	0.000	0.000	0.000	0.000
377	A	380	ARG	1	0.906	0.935	15.696	15.528	15.528	0.000	0.000	0.000	0.000
378	A	381	SER	0	-0.030	0.005	11.378	0.030	0.030	0.000	0.000	0.000	0.000
379	A	382	PRO	0	0.008	0.006	14.468	-0.480	-0.480	0.000	0.000	0.000	0.000
380	A	383	ILE	0	-0.006	-0.009	16.055	0.523	0.523	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.026	0.002	19.390	0.100	0.100	0.000	0.000	0.000	0.000
382	A	385	ARG	1	0.811	0.896	22.578	12.637	12.637	0.000	0.000	0.000	0.000
383	A	386	ILE	0	0.021	0.032	26.176	-0.134	-0.134	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.014	0.003	28.387	0.111	0.111	0.000	0.000	0.000	0.000
385	A	388	ASP	-1	-0.748	-0.853	31.338	-8.372	-8.372	0.000	0.000	0.000	0.000
386	A	389	SER	0	-0.049	-0.048	33.331	-0.132	-0.132	0.000	0.000	0.000	0.000
387	A	390	ASP	-1	-0.881	-0.910	34.401	-8.304	-8.304	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.108	-0.092	36.938	0.074	0.074	0.000	0.000	0.000	0.000
389	A	392	CYS	0	-0.048	-0.016	31.567	-0.132	-0.132	0.000	0.000	0.000	0.000
390	A	393	ILE	0	0.021	0.024	32.041	-0.249	-0.249	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.738	-0.859	28.881	-10.961	-10.961	0.000	0.000	0.000	0.000
392	A	395	CYS	0	-0.055	-0.027	32.093	0.331	0.331	0.000	0.000	0.000	0.000
393	A	396	PRO	0	-0.044	-0.013	32.687	-0.254	-0.254	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.827	-0.938	31.711	-9.917	-9.917	0.000	0.000	0.000	0.000
395	A	398	GLY	0	-0.050	-0.018	34.065	0.294	0.294	0.000	0.000	0.000	0.000
396	A	399	THR	0	-0.077	-0.034	36.133	0.268	0.268	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.040	-0.023	34.766	-0.292	-0.292	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.039	0.013	33.593	0.190	0.190	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.776	-0.863	29.349	-10.482	-10.482	0.000	0.000	0.000	0.000
400	A	403	ILE	0	-0.017	-0.006	25.066	-0.183	-0.183	0.000	0.000	0.000	0.000
401	A	404	TRP	0	-0.022	-0.007	25.237	-0.178	-0.178	0.000	0.000	0.000	0.000
402	A	405	VAL	0	-0.003	-0.015	18.794	-0.275	-0.275	0.000	0.000	0.000	0.000
403	A	406	HIS	0	-0.016	-0.009	18.372	-0.508	-0.508	0.000	0.000	0.000	0.000
404	A	407	GLY	0	0.056	0.014	15.111	-0.192	-0.192	0.000	0.000	0.000	0.000
405	A	408	ASP	-1	-0.845	-0.909	9.943	-24.208	-24.208	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.057	-0.039	11.345	-0.633	-0.633	0.000	0.000	0.000	0.000
407	A	410	VAL	0	-0.024	-0.001	12.427	0.669	0.669	0.000	0.000	0.000	0.000
408	A	411	ALA	0	-0.002	0.000	15.217	-0.453	-0.453	0.000	0.000	0.000	0.000
409	A	412	ASN	0	-0.023	-0.022	14.406	0.704	0.704	0.000	0.000	0.000	0.000
410	A	413	GLY	0	0.042	0.026	17.983	0.726	0.726	0.000	0.000	0.000	0.000
411	A	414	TYR	0	-0.014	-0.009	20.125	-0.548	-0.548	0.000	0.000	0.000	0.000
412	A	415	TRP	0	-0.025	-0.035	19.877	-0.293	-0.293	0.000	0.000	0.000	0.000
413	A	416	GLN	0	-0.055	-0.031	22.666	0.707	0.707	0.000	0.000	0.000	0.000
414	A	417	LYS	1	0.867	0.951	25.039	10.919	10.919	0.000	0.000	0.000	0.000
415	A	418	PRO	0	0.026	0.028	26.076	-0.277	-0.277	0.000	0.000	0.000	0.000
416	A	419	ASP	-1	-0.874	-0.919	27.131	-9.549	-9.549	0.000	0.000	0.000	0.000
417	A	420	GLU	-1	-0.838	-0.945	27.466	-10.313	-10.313	0.000	0.000	0.000	0.000
418	A	421	SER	0	-0.042	-0.040	23.351	-0.486	-0.486	0.000	0.000	0.000	0.000
419	A	422	GLU	-1	-0.901	-0.948	24.792	-11.555	-11.555	0.000	0.000	0.000	0.000
420	A	423	ARG	1	0.844	0.916	26.846	9.525	9.525	0.000	0.000	0.000	0.000
421	A	424	THR	0	-0.031	-0.008	24.163	0.283	0.283	0.000	0.000	0.000	0.000
422	A	425	PHE	0	0.003	-0.026	19.535	-0.245	-0.245	0.000	0.000	0.000	0.000
423	A	426	GLY	0	0.022	0.023	22.307	-0.527	-0.527	0.000	0.000	0.000	0.000
424	A	427	GLY	0	0.005	0.021	24.609	0.345	0.345	0.000	0.000	0.000	0.000
425	A	428	LYS	1	0.807	0.862	25.502	10.325	10.325	0.000	0.000	0.000	0.000
426	A	429	ILE	0	-0.011	0.008	26.427	0.364	0.364	0.000	0.000	0.000	0.000
427	A	430	VAL	0	-0.007	-0.008	29.375	0.017	0.017	0.000	0.000	0.000	0.000
428	A	431	THR	0	-0.094	-0.059	32.842	0.165	0.165	0.000	0.000	0.000	0.000
429	A	432	PRO	0	0.017	0.028	28.074	0.117	0.117	0.000	0.000	0.000	0.000
430	A	433	SER	0	-0.031	-0.037	29.188	0.046	0.046	0.000	0.000	0.000	0.000
431	A	434	PRO	0	-0.041	-0.040	28.446	-0.350	-0.350	0.000	0.000	0.000	0.000
432	A	435	GLY	0	-0.006	-0.007	24.821	-0.037	-0.037	0.000	0.000	0.000	0.000
433	A	436	THR	0	-0.044	-0.012	23.850	-0.785	-0.785	0.000	0.000	0.000	0.000
434	A	437	PRO	0	-0.007	0.003	20.343	0.406	0.406	0.000	0.000	0.000	0.000
435	A	438	GLU	-1	-0.786	-0.877	23.342	-10.759	-10.759	0.000	0.000	0.000	0.000
436	A	439	GLY	0	0.030	0.026	23.631	0.378	0.378	0.000	0.000	0.000	0.000
437	A	440	PRO	0	-0.051	-0.011	19.737	-0.309	-0.309	0.000	0.000	0.000	0.000
438	A	441	TRP	0	-0.032	-0.025	21.154	-0.839	-0.839	0.000	0.000	0.000	0.000
439	A	442	LEU	0	-0.030	-0.011	20.077	0.305	0.305	0.000	0.000	0.000	0.000
440	A	443	ARG	1	0.781	0.883	22.790	10.085	10.085	0.000	0.000	0.000	0.000
441	A	444	THR	0	-0.032	-0.045	23.702	0.072	0.072	0.000	0.000	0.000	0.000
442	A	445	GLY	0	-0.013	0.002	26.099	0.057	0.057	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.823	-0.857	26.955	-10.932	-10.932	0.000	0.000	0.000	0.000
444	A	447	SER	0	-0.002	0.002	29.838	-0.037	-0.037	0.000	0.000	0.000	0.000
445	A	448	GLY	0	0.043	-0.008	30.646	-0.111	-0.111	0.000	0.000	0.000	0.000
446	A	449	PHE	0	0.007	0.003	31.299	0.221	0.221	0.000	0.000	0.000	0.000
447	A	450	VAL	0	0.011	0.001	27.701	-0.384	-0.384	0.000	0.000	0.000	0.000
448	A	451	THR	0	0.009	-0.020	30.449	0.470	0.470	0.000	0.000	0.000	0.000
449	A	452	ASP	-1	-0.904	-0.924	30.649	-9.480	-9.480	0.000	0.000	0.000	0.000
450	A	453	GLY	0	-0.018	-0.004	27.495	-0.201	-0.201	0.000	0.000	0.000	0.000
451	A	454	LYS	1	0.756	0.851	25.864	9.986	9.986	0.000	0.000	0.000	0.000
452	A	455	MET	0	0.009	0.009	23.991	0.025	0.025	0.000	0.000	0.000	0.000
453	A	456	PHE	0	0.016	-0.001	27.631	-0.086	-0.086	0.000	0.000	0.000	0.000
454	A	457	ILE	0	-0.008	-0.006	26.342	0.045	0.045	0.000	0.000	0.000	0.000
455	A	458	ILE	0	-0.039	-0.016	30.490	0.149	0.149	0.000	0.000	0.000	0.000
456	A	459	GLY	0	-0.059	-0.042	30.444	0.268	0.268	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)