FMO DATABASE

FMODB ID: 98K12

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8234681.106519
FMO2-HF: Nuclear repulsion	8060810.443074
FMO2-HF: Total energy	-173870.663444
FMO2-MP2: Total energy	-174377.267548

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.
-209.32	-205.676	0.685	-1.297	-3.032	-0.002

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 : 0.988 / 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	6	LEU	0	0.095	0.037	3.810	-2.380	-1.119	0.009	-0.619	-0.651	0.002
4	A	7	PRO	0	0.031	0.029	6.083	-0.130	-0.130	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.003	-0.004	2.444	0.834	1.460	0.476	-0.362	-0.741	-0.003
6	A	9	ALA	0	-0.022	0.000	4.173	0.084	0.324	0.000	-0.030	-0.209	0.000
7	A	10	LEU	0	0.064	0.030	5.009	1.958	2.020	-0.001	-0.003	-0.057	0.000
8	A	11	ARG	1	0.881	0.948	4.883	29.122	29.122	0.000	0.000	0.000	0.000
9	A	12	ALA	0	-0.049	-0.032	6.478	1.873	1.873	0.000	0.000	0.000	0.000
10	A	13	CYS	0	0.022	0.019	8.360	1.285	1.285	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.009	-0.004	10.670	1.855	1.855	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.894	0.940	11.690	21.818	21.818	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.056	-0.033	9.035	1.059	1.059	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.045	-0.016	12.416	-0.585	-0.585	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.031	0.009	15.827	0.255	0.255	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.040	-0.030	17.189	0.281	0.281	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.804	-0.864	17.236	-16.317	-16.317	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.028	-0.036	18.485	-0.385	-0.385	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.002	0.012	15.438	-0.714	-0.714	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.004	-0.001	13.994	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.046	0.027	19.071	0.566	0.566	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.016	0.014	22.745	-0.294	-0.294	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.026	-0.010	24.510	0.205	0.205	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.828	-0.918	27.882	-9.669	-9.669	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.044	-0.036	29.660	0.232	0.232	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-1.008	-0.992	32.457	-9.019	-9.019	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.045	-0.013	35.022	0.481	0.481	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.862	-0.930	35.905	-8.054	-8.054	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.014	0.000	35.887	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.875	-0.961	36.504	-8.315	-8.315	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.058	-0.034	32.732	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.009	-0.002	31.237	0.006	0.006	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.009	-0.008	27.543	-0.275	-0.275	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.004	0.008	25.183	0.078	0.078	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.025	-0.039	22.307	-0.313	-0.313	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.011	0.004	19.488	0.291	0.291	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.011	0.000	19.082	-0.589	-0.589	0.000	0.000	0.000	0.000
38	A	41	TRP	0	0.090	0.036	11.752	-0.545	-0.545	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.068	-0.048	14.876	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.016	0.011	16.658	0.077	0.077	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.027	0.027	13.897	0.273	0.273	0.000	0.000	0.000	0.000
42	A	45	TYR	0	0.039	0.010	10.454	0.128	0.128	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.850	0.928	14.509	13.182	13.182	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.914	0.945	17.596	12.732	12.732	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.034	-0.022	12.395	0.071	0.071	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.071	-0.025	12.815	0.240	0.240	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.008	-0.005	15.762	0.497	0.497	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.007	0.025	17.660	0.436	0.436	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.002	0.002	14.637	0.343	0.343	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.037	-0.025	16.655	0.112	0.112	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.919	-0.947	19.183	-10.440	-10.440	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.002	-0.003	17.318	0.300	0.300	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.145	-0.076	18.289	0.259	0.259	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.884	0.946	19.834	11.440	11.440	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.020	0.001	22.674	0.423	0.423	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.000	0.005	22.038	-0.498	-0.498	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.097	-0.052	20.408	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.010	-0.020	14.329	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.003	0.008	15.997	0.273	0.273	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.842	-0.903	16.926	-11.698	-11.698	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.829	0.911	18.370	11.887	11.887	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.005	0.003	18.755	0.561	0.561	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.010	0.004	19.906	-0.528	-0.528	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.016	0.015	17.939	0.014	0.014	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.017	-0.018	22.426	0.137	0.137	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.067	0.039	24.478	0.390	0.390	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.023	0.012	25.817	-0.237	-0.237	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.060	-0.049	22.866	-0.287	-0.287	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.077	0.031	23.306	0.426	0.426	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.007	-0.012	20.592	-0.614	-0.614	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.864	-0.933	20.921	-12.293	-12.293	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.028	-0.025	19.322	-0.670	-0.670	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.017	-0.010	16.175	-0.602	-0.602	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.004	-0.002	16.485	-0.906	-0.906	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.026	0.024	16.978	-0.317	-0.317	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.011	-0.021	12.349	-0.359	-0.359	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.000	-0.014	10.978	-0.779	-0.779	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.042	0.015	12.533	-0.707	-0.707	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.018	-0.002	14.624	0.043	0.043	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.029	-0.006	9.754	-0.553	-0.553	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.053	-0.028	8.825	-1.024	-1.024	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.022	0.041	11.072	0.172	0.172	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.010	-0.005	11.853	0.790	0.790	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.816	0.916	12.800	14.464	14.464	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.036	-0.011	14.070	-1.003	-1.003	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.041	0.025	15.142	0.917	0.917	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.027	0.000	17.020	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.005	0.007	17.385	0.544	0.544	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.007	0.014	20.385	0.289	0.289	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.006	0.004	24.062	-0.240	-0.240	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.007	0.023	26.541	0.051	0.051	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.001	0.005	29.542	0.040	0.040	0.000	0.000	0.000	0.000
93	A	96	GLN	0	0.035	0.019	31.632	0.271	0.271	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.014	0.001	34.298	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.003	0.004	37.558	0.232	0.232	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.032	-0.007	38.533	-0.133	-0.133	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.026	-0.016	40.543	0.011	0.011	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.828	-0.867	35.885	-8.446	-8.446	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.804	-0.899	36.253	-7.977	-7.977	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.776	0.859	31.946	8.774	8.774	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.021	0.007	30.380	-0.254	-0.254	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.793	-0.885	30.558	-8.762	-8.762	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.017	-0.009	31.528	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.011	0.002	25.857	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.011	0.011	27.015	-0.362	-0.362	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.034	-0.026	28.189	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.805	-0.849	26.382	-10.746	-10.746	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.011	-0.015	23.153	-0.284	-0.284	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.050	-0.013	24.141	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.039	-0.014	23.503	-0.204	-0.204	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.025	0.006	21.949	0.414	0.414	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.015	-0.016	22.840	0.331	0.331	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.022	-0.018	23.800	-0.325	-0.325	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.005	0.013	19.527	0.245	0.245	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.010	-0.036	23.854	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.014	-0.006	26.432	-0.270	-0.270	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.046	-0.019	28.624	0.255	0.255	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.059	-0.027	31.450	0.140	0.140	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.017	-0.014	30.071	0.133	0.133	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.005	0.005	31.390	0.064	0.064	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.897	-0.950	32.556	-7.848	-7.848	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.924	-0.971	34.308	-8.218	-8.218	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.042	-0.041	29.240	0.007	0.007	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.011	-0.005	32.307	0.017	0.017	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.079	-0.027	34.434	0.244	0.244	0.000	0.000	0.000	0.000
126	A	129	HIS	1	0.771	0.884	33.468	8.515	8.515	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.065	0.046	31.048	-0.193	-0.193	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.029	0.030	33.818	0.192	0.192	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.819	0.892	35.121	7.830	7.830	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.944	0.945	34.740	7.617	7.617	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.102	0.043	32.310	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.013	0.014	30.863	-0.196	-0.196	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.781	-0.884	26.646	-9.925	-9.925	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.088	-0.028	30.433	0.245	0.245	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.066	-0.012	32.174	0.020	0.020	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.011	0.012	27.396	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.014	-0.017	26.639	0.362	0.362	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.072	-0.025	27.100	-0.300	-0.300	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.003	0.003	23.597	0.133	0.133	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.861	-0.940	26.436	-9.272	-9.272	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.017	-0.013	22.332	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.802	-0.867	25.040	-10.045	-10.045	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.045	-0.006	27.359	0.166	0.166	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.028	0.000	23.395	0.128	0.128	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.882	-0.935	26.395	-10.347	-10.347	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.038	-0.034	21.549	-0.425	-0.425	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.801	-0.893	21.708	-12.970	-12.970	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.011	0.031	23.818	0.071	0.071	0.000	0.000	0.000	0.000
149	A	152	PRO	0	-0.033	-0.012	22.156	-0.548	-0.548	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.024	-0.017	17.771	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.017	-0.007	18.567	-0.332	-0.332	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.024	-0.035	13.500	0.126	0.126	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.048	-0.015	13.265	-0.957	-0.957	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.003	-0.012	11.549	0.605	0.605	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.836	0.902	11.874	14.601	14.601	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.840	-0.921	6.327	-26.043	-26.043	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.824	-0.873	8.293	-17.498	-17.498	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.965	-0.997	10.781	-16.502	-16.502	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.077	-0.035	8.754	1.040	1.040	0.000	0.000	0.000	0.000
160	A	163	PRO	0	0.028	0.029	10.514	-0.413	-0.413	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.018	-0.002	9.403	-2.035	-2.035	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.021	-0.027	10.144	-1.570	-1.570	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.028	-0.005	9.861	0.134	0.134	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.006	-0.035	11.559	0.282	0.282	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.015	0.008	15.254	-0.161	-0.161	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.045	-0.046	17.997	-0.438	-0.438	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.033	-0.030	19.849	0.132	0.132	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.007	0.004	23.484	-0.230	-0.230	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.001	-0.019	26.042	0.212	0.212	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.026	-0.006	28.804	0.327	0.327	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.052	-0.049	28.088	0.228	0.228	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.085	0.022	28.141	0.015	0.015	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.766	0.898	30.923	8.884	8.884	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.014	-0.026	31.771	0.162	0.162	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.039	0.001	29.314	-0.287	-0.287	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.049	0.009	26.220	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.029	0.012	22.801	-0.137	-0.137	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.009	0.000	18.182	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.003	-0.011	15.824	-0.440	-0.440	0.000	0.000	0.000	0.000
180	A	183	MET	0	-0.014	0.020	13.226	-0.303	-0.303	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.012	-0.012	10.593	-1.060	-1.060	0.000	0.000	0.000	0.000
182	A	185	HIS	0	0.045	-0.001	5.881	-2.830	-2.830	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.035	0.000	6.583	-6.203	-6.203	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.036	0.027	7.611	-0.619	-0.619	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.013	0.006	7.875	0.135	0.135	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.821	0.907	2.852	42.101	43.139	0.200	-0.219	-1.019	-0.001
187	A	190	VAL	0	0.052	0.017	5.852	-0.764	-0.764	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.016	0.006	8.188	2.422	2.422	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.033	-0.006	4.812	1.834	1.834	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.812	-0.907	4.298	-48.523	-48.336	-0.001	-0.032	-0.154	0.000
191	A	194	GLN	0	0.006	-0.003	8.508	0.194	0.194	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.016	-0.003	12.095	1.497	1.497	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.018	0.034	9.647	2.108	2.108	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.012	0.016	12.454	1.108	1.108	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.036	-0.014	13.921	1.302	1.302	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.049	-0.040	14.521	1.500	1.500	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.009	-0.009	14.093	1.285	1.285	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.058	0.029	15.293	-1.039	-1.039	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.939	-0.973	17.365	-14.906	-14.906	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.093	-0.059	14.264	0.597	0.597	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.932	-0.960	9.916	-29.045	-29.045	0.000	0.000	0.000	0.000
202	A	205	GLY	0	0.009	0.021	10.493	-2.225	-2.225	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.050	-0.032	9.228	-1.180	-1.180	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.000	0.000	11.561	1.628	1.628	0.000	0.000	0.000	0.000
205	A	208	PRO	0	-0.003	0.015	14.430	-0.301	-0.301	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.014	-0.008	16.994	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.052	-0.032	18.339	0.840	0.840	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.034	0.024	17.476	0.512	0.512	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.008	-0.012	17.925	-0.668	-0.668	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.010	0.029	15.878	0.669	0.669	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.014	0.018	18.727	0.408	0.408	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.007	0.004	20.028	0.159	0.159	0.000	0.000	0.000	0.000
213	A	216	TRP	0	0.021	0.011	22.135	0.118	0.118	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.002	0.000	20.619	0.512	0.512	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.011	0.002	22.115	-0.289	-0.289	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.032	0.005	19.552	-0.401	-0.401	0.000	0.000	0.000	0.000
217	A	220	TYR	0	0.002	0.008	19.591	-0.461	-0.461	0.000	0.000	0.000	0.000
218	A	221	HIS	1	0.879	0.951	21.074	12.099	12.099	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.827	-0.920	21.575	-12.187	-12.187	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.002	0.010	15.921	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.031	0.020	17.494	-0.694	-0.694	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.007	0.010	14.487	-0.435	-0.435	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.003	-0.016	11.637	-0.939	-0.939	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.006	-0.003	12.974	-1.398	-1.398	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.002	0.006	15.416	-0.263	-0.263	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.000	-0.003	13.092	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.035	-0.025	9.444	-1.063	-1.063	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.020	0.011	9.313	-2.436	-2.436	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.048	0.030	9.945	-2.234	-2.234	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.028	-0.006	7.849	-0.982	-0.982	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.066	-0.043	3.642	-2.680	-2.450	0.002	-0.032	-0.201	0.000
232	A	235	GLY	0	-0.037	-0.022	5.954	-4.915	-4.915	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.014	0.005	8.334	0.436	0.436	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.074	-0.056	10.257	2.122	2.122	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.000	-0.010	13.423	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.010	0.000	16.474	-0.141	-0.141	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.034	-0.019	18.418	0.539	0.539	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.019	-0.021	18.228	0.119	0.119	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.049	0.019	22.639	0.604	0.604	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.058	0.035	24.866	-0.312	-0.312	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.057	0.017	26.115	0.261	0.261	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.002	0.003	28.751	0.285	0.285	0.000	0.000	0.000	0.000
243	A	246	SER	0	0.041	0.022	30.244	0.407	0.407	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.010	0.003	29.414	0.225	0.225	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.005	-0.010	31.503	0.277	0.277	0.000	0.000	0.000	0.000
246	A	249	GLN	0	0.027	0.034	34.274	0.183	0.183	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.859	0.930	34.952	8.589	8.589	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.012	0.009	33.359	-0.208	-0.208	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.049	0.023	33.096	-0.258	-0.258	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.805	0.897	31.422	8.862	8.862	0.000	0.000	0.000	0.000
251	A	254	TRP	0	-0.016	-0.019	25.540	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	255	MET	0	-0.014	-0.010	28.900	-0.279	-0.279	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.026	-0.029	30.828	-0.216	-0.216	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.019	-0.012	26.047	-0.111	-0.111	0.000	0.000	0.000	0.000
255	A	258	MET	0	-0.064	-0.025	25.261	-0.548	-0.548	0.000	0.000	0.000	0.000
256	A	259	ALA	0	-0.001	0.012	27.211	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.031	-0.019	27.240	0.519	0.519	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.945	-0.964	28.122	-10.845	-10.845	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.033	-0.021	22.613	-0.354	-0.354	0.000	0.000	0.000	0.000
260	A	263	HIS	0	0.003	0.011	21.823	0.496	0.496	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.014	0.017	21.426	-0.763	-0.763	0.000	0.000	0.000	0.000
262	A	265	PHE	0	0.036	0.022	15.188	0.338	0.338	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.027	-0.039	20.340	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.037	0.022	20.279	-0.196	-0.196	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.020	0.006	22.288	0.212	0.212	0.000	0.000	0.000	0.000
266	A	269	PRO	0	0.052	0.027	25.070	0.010	0.010	0.000	0.000	0.000	0.000
267	A	270	ASN	0	0.090	0.050	27.397	0.472	0.472	0.000	0.000	0.000	0.000
268	A	271	PHE	0	0.059	0.008	29.785	0.208	0.208	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.005	0.012	29.264	0.286	0.286	0.000	0.000	0.000	0.000
270	A	273	PHE	0	0.041	0.020	26.795	0.176	0.176	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.851	-0.909	32.512	-7.936	-7.936	0.000	0.000	0.000	0.000
272	A	275	LEU	0	0.001	-0.005	33.437	0.252	0.252	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.021	0.001	32.694	0.207	0.207	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.005	0.015	34.836	0.164	0.164	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.788	0.877	37.286	8.070	8.070	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.826	0.913	37.883	8.328	8.328	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.019	0.006	36.343	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.031	-0.029	38.916	0.117	0.117	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.731	-0.874	40.604	-7.646	-7.646	0.000	0.000	0.000	0.000
280	A	283	ASP	-1	-0.897	-0.945	41.857	-7.061	-7.061	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.846	-0.894	38.374	-8.046	-8.046	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.022	-0.001	34.023	-0.313	-0.313	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.007	0.010	38.494	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	287	GLY	0	-0.032	-0.018	39.091	-0.069	-0.069	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.857	0.946	32.065	9.203	9.203	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.820	-0.897	32.868	-9.216	-9.216	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.018	-0.034	30.616	-0.276	-0.276	0.000	0.000	0.000	0.000
288	A	291	GLY	0	-0.012	-0.003	29.894	-0.271	-0.271	0.000	0.000	0.000	0.000
289	A	292	ASN	0	-0.036	-0.020	26.395	0.023	0.023	0.000	0.000	0.000	0.000
290	A	293	ILE	0	-0.070	-0.021	24.886	-0.550	-0.550	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.045	-0.017	19.619	0.057	0.057	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.027	-0.029	20.141	0.418	0.418	0.000	0.000	0.000	0.000
293	A	296	ILE	0	-0.029	-0.011	21.979	-0.271	-0.271	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.003	0.012	18.024	0.535	0.535	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.037	-0.032	22.766	0.348	0.348	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.023	0.007	24.333	-0.189	-0.189	0.000	0.000	0.000	0.000
297	A	300	SER	0	0.075	0.015	25.198	0.276	0.276	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.867	-0.911	27.068	-10.120	-10.120	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.803	0.876	28.797	9.647	9.647	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.014	0.021	29.341	0.167	0.167	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.064	-0.020	32.249	0.455	0.455	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.065	0.018	34.791	-0.132	-0.132	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.020	0.001	35.729	-0.111	-0.111	0.000	0.000	0.000	0.000
304	A	307	THR	0	-0.058	-0.020	33.595	0.143	0.143	0.000	0.000	0.000	0.000
305	A	308	ILE	0	0.039	0.019	30.073	0.038	0.038	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.852	0.908	33.402	8.385	8.385	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.983	1.000	36.092	7.995	7.995	0.000	0.000	0.000	0.000
308	A	311	PHE	0	-0.029	-0.017	30.442	0.138	0.138	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.021	-0.004	33.405	0.003	0.003	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.831	-0.905	34.794	-8.064	-8.064	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.672	0.825	37.571	8.148	8.148	0.000	0.000	0.000	0.000
312	A	315	PHE	0	0.016	-0.005	34.416	0.152	0.152	0.000	0.000	0.000	0.000
313	A	316	ALA	0	0.048	0.041	36.072	-0.112	-0.112	0.000	0.000	0.000	0.000
314	A	317	ARG	1	0.805	0.892	37.353	7.506	7.506	0.000	0.000	0.000	0.000
315	A	318	PHE	0	-0.026	-0.015	36.277	0.127	0.127	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.017	-0.022	33.967	-0.231	-0.231	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.028	0.040	29.815	-0.304	-0.304	0.000	0.000	0.000	0.000
318	A	321	GLN	0	0.007	0.006	29.668	0.244	0.244	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.803	-0.912	30.161	-9.291	-9.291	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.903	0.953	27.908	10.554	10.554	0.000	0.000	0.000	0.000
321	A	324	VAL	0	0.027	0.029	25.385	-0.338	-0.338	0.000	0.000	0.000	0.000
322	A	325	ILE	0	-0.029	-0.004	24.970	-0.494	-0.494	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.813	0.888	22.082	12.866	12.866	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.016	-0.004	24.123	-0.367	-0.367	0.000	0.000	0.000	0.000
325	A	328	SER	0	0.002	-0.023	19.734	-0.331	-0.331	0.000	0.000	0.000	0.000
326	A	329	TYR	0	-0.030	-0.049	21.726	0.323	0.323	0.000	0.000	0.000	0.000
327	A	330	TRP	0	0.004	-0.004	19.378	-0.774	-0.774	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.019	0.017	20.226	0.682	0.682	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.027	-0.024	20.376	-0.582	-0.582	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.786	-0.866	21.192	-11.505	-11.505	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.007	0.003	20.109	-0.164	-0.164	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.051	-0.025	14.903	-0.845	-0.845	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.030	0.012	15.856	-1.028	-1.028	0.000	0.000	0.000	0.000
334	A	337	TYR	0	0.002	0.007	14.652	1.103	1.103	0.000	0.000	0.000	0.000
335	A	338	VAL	0	-0.005	-0.009	16.135	-0.686	-0.686	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.057	0.036	18.451	-0.365	-0.365	0.000	0.000	0.000	0.000
337	A	340	THR	0	-0.036	-0.024	19.576	-0.298	-0.298	0.000	0.000	0.000	0.000
338	A	341	SER	0	0.021	0.027	21.691	0.257	0.257	0.000	0.000	0.000	0.000
339	A	342	LYN	0	0.079	0.049	23.396	-0.407	-0.407	0.000	0.000	0.000	0.000
340	A	343	PRO	0	-0.006	0.028	21.350	0.352	0.352	0.000	0.000	0.000	0.000
341	A	344	GLY	0	0.079	0.031	23.632	0.167	0.167	0.000	0.000	0.000	0.000
342	A	345	GLN	0	-0.087	-0.068	26.315	0.065	0.065	0.000	0.000	0.000	0.000
343	A	346	PRO	0	0.022	0.024	28.485	-0.302	-0.302	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.006	0.013	28.658	-0.028	-0.028	0.000	0.000	0.000	0.000
345	A	348	GLU	-1	-0.799	-0.853	30.027	-9.720	-9.720	0.000	0.000	0.000	0.000
346	A	349	THR	0	-0.040	-0.034	31.921	-0.229	-0.229	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.005	0.005	34.419	0.195	0.195	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.859	-0.886	36.694	-7.907	-7.907	0.000	0.000	0.000	0.000
349	A	352	PHE	0	0.011	-0.007	35.257	0.035	0.035	0.000	0.000	0.000	0.000
350	A	353	ASP	-1	-0.811	-0.898	40.672	-6.779	-6.779	0.000	0.000	0.000	0.000
351	A	354	THR	0	0.031	-0.015	42.937	-0.161	-0.161	0.000	0.000	0.000	0.000
352	A	355	GLU	-1	-0.944	-0.951	43.964	-6.389	-6.389	0.000	0.000	0.000	0.000
353	A	356	SER	0	-0.042	-0.053	44.200	0.010	0.010	0.000	0.000	0.000	0.000
354	A	357	LEU	0	0.014	0.025	37.376	-0.067	-0.067	0.000	0.000	0.000	0.000
355	A	358	SER	0	-0.076	-0.049	40.823	-0.135	-0.135	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.073	-0.034	42.985	0.026	0.026	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.006	0.006	39.910	0.026	0.026	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.042	-0.020	39.715	-0.199	-0.199	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.009	0.007	37.405	0.127	0.127	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.904	0.928	39.451	7.072	7.072	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.017	0.008	39.107	0.144	0.144	0.000	0.000	0.000	0.000
362	A	365	CYS	0	-0.070	-0.028	41.335	0.078	0.078	0.000	0.000	0.000	0.000
363	A	366	ALA	0	0.064	0.038	42.324	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	367	GLY	0	-0.006	-0.026	43.931	0.173	0.173	0.000	0.000	0.000	0.000
365	A	368	GLY	0	-0.035	-0.002	45.988	-0.034	-0.034	0.000	0.000	0.000	0.000
366	A	369	GLY	0	-0.027	-0.009	45.863	-0.087	-0.087	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.015	0.033	42.790	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	371	THR	0	-0.004	0.001	38.979	-0.040	-0.040	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.017	-0.038	37.890	-0.072	-0.072	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.058	-0.023	33.217	-0.128	-0.128	0.000	0.000	0.000	0.000
371	A	374	ILE	0	-0.020	-0.015	28.652	0.036	0.036	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.022	-0.020	29.752	-0.169	-0.169	0.000	0.000	0.000	0.000
373	A	376	TYR	0	-0.036	-0.024	24.078	-0.175	-0.175	0.000	0.000	0.000	0.000
374	A	377	MET	0	0.016	0.003	22.860	0.461	0.461	0.000	0.000	0.000	0.000
375	A	378	LEU	0	0.023	0.015	22.737	-0.476	-0.476	0.000	0.000	0.000	0.000
376	A	379	PRO	0	-0.037	-0.001	17.991	-0.192	-0.192	0.000	0.000	0.000	0.000
377	A	380	ARG	1	0.888	0.942	16.652	15.120	15.120	0.000	0.000	0.000	0.000
378	A	381	SER	0	0.004	0.018	12.287	0.306	0.306	0.000	0.000	0.000	0.000
379	A	382	PRO	0	0.003	0.002	14.960	-0.582	-0.582	0.000	0.000	0.000	0.000
380	A	383	ILE	0	-0.002	-0.009	16.539	0.500	0.500	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.030	0.004	19.995	0.133	0.133	0.000	0.000	0.000	0.000
382	A	385	ARG	1	0.840	0.911	23.238	12.297	12.297	0.000	0.000	0.000	0.000
383	A	386	ILE	0	0.003	0.030	26.643	-0.089	-0.089	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.004	-0.007	28.610	0.156	0.156	0.000	0.000	0.000	0.000
385	A	388	ASP	-1	-0.749	-0.853	31.458	-8.273	-8.273	0.000	0.000	0.000	0.000
386	A	389	SER	0	-0.043	-0.038	33.248	-0.077	-0.077	0.000	0.000	0.000	0.000
387	A	390	ASP	-1	-0.894	-0.941	34.269	-8.099	-8.099	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.093	-0.075	36.711	0.064	0.064	0.000	0.000	0.000	0.000
389	A	392	CYS	0	-0.077	-0.033	31.622	-0.131	-0.131	0.000	0.000	0.000	0.000
390	A	393	ILE	0	0.006	0.016	32.131	-0.238	-0.238	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.765	-0.879	29.356	-10.599	-10.599	0.000	0.000	0.000	0.000
392	A	395	CYS	0	-0.041	-0.007	32.338	0.319	0.319	0.000	0.000	0.000	0.000
393	A	396	PRO	0	-0.032	-0.008	33.424	-0.208	-0.208	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.823	-0.932	32.014	-9.900	-9.900	0.000	0.000	0.000	0.000
395	A	398	GLY	0	-0.047	-0.022	34.598	0.276	0.276	0.000	0.000	0.000	0.000
396	A	399	THR	0	-0.063	-0.024	36.280	0.312	0.312	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.043	-0.028	35.190	-0.262	-0.262	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.039	0.015	33.901	0.205	0.205	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.795	-0.874	29.428	-10.196	-10.196	0.000	0.000	0.000	0.000
400	A	403	ILE	0	-0.031	-0.009	25.256	-0.151	-0.151	0.000	0.000	0.000	0.000
401	A	404	TRP	0	-0.012	-0.002	25.452	-0.256	-0.256	0.000	0.000	0.000	0.000
402	A	405	VAL	0	0.004	-0.013	19.100	-0.234	-0.234	0.000	0.000	0.000	0.000
403	A	406	HIS	0	-0.020	-0.006	18.826	-0.306	-0.306	0.000	0.000	0.000	0.000
404	A	407	GLY	0	0.060	0.008	15.506	-0.230	-0.230	0.000	0.000	0.000	0.000
405	A	408	ASP	-1	-0.869	-0.930	10.229	-23.099	-23.099	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.069	-0.040	11.423	-0.803	-0.803	0.000	0.000	0.000	0.000
407	A	410	VAL	0	-0.034	-0.005	12.679	0.628	0.628	0.000	0.000	0.000	0.000
408	A	411	ALA	0	-0.012	-0.002	15.696	-0.280	-0.280	0.000	0.000	0.000	0.000
409	A	412	ASN	0	0.007	-0.013	15.034	0.635	0.635	0.000	0.000	0.000	0.000
410	A	413	GLY	0	0.043	0.022	18.480	0.722	0.722	0.000	0.000	0.000	0.000
411	A	414	TYR	0	-0.024	-0.016	20.259	-0.534	-0.534	0.000	0.000	0.000	0.000
412	A	415	TRP	0	-0.023	-0.024	19.147	-0.408	-0.408	0.000	0.000	0.000	0.000
413	A	416	GLN	0	-0.056	-0.026	22.458	0.677	0.677	0.000	0.000	0.000	0.000
414	A	417	LYS	1	0.888	0.942	25.111	10.865	10.865	0.000	0.000	0.000	0.000
415	A	418	PRO	0	0.011	0.022	26.105	-0.255	-0.255	0.000	0.000	0.000	0.000
416	A	419	ASP	-1	-0.907	-0.936	27.153	-9.420	-9.420	0.000	0.000	0.000	0.000
417	A	420	GLU	-1	-0.830	-0.937	27.913	-10.115	-10.115	0.000	0.000	0.000	0.000
418	A	421	SER	0	-0.043	-0.046	23.512	-0.399	-0.399	0.000	0.000	0.000	0.000
419	A	422	GLU	-1	-0.922	-0.944	25.031	-11.329	-11.329	0.000	0.000	0.000	0.000
420	A	423	ARG	1	0.930	0.967	27.102	9.314	9.314	0.000	0.000	0.000	0.000
421	A	424	THR	0	-0.059	-0.031	24.721	0.235	0.235	0.000	0.000	0.000	0.000
422	A	425	PHE	0	-0.020	-0.035	19.981	-0.213	-0.213	0.000	0.000	0.000	0.000
423	A	426	GLY	0	0.048	0.033	22.545	-0.530	-0.530	0.000	0.000	0.000	0.000
424	A	427	GLY	0	-0.014	0.017	25.019	0.414	0.414	0.000	0.000	0.000	0.000
425	A	428	LYS	1	0.830	0.884	25.543	10.059	10.059	0.000	0.000	0.000	0.000
426	A	429	ILE	0	-0.005	0.005	26.594	0.349	0.349	0.000	0.000	0.000	0.000
427	A	430	VAL	0	-0.027	-0.022	29.348	0.000	0.000	0.000	0.000	0.000	0.000
428	A	431	THR	0	-0.090	-0.049	32.729	0.153	0.153	0.000	0.000	0.000	0.000
429	A	432	PRO	0	0.002	0.016	28.125	0.128	0.128	0.000	0.000	0.000	0.000
430	A	433	SER	0	-0.030	-0.026	29.675	0.052	0.052	0.000	0.000	0.000	0.000
431	A	434	PRO	0	-0.007	-0.032	28.634	-0.347	-0.347	0.000	0.000	0.000	0.000
432	A	435	GLY	0	-0.033	-0.019	25.071	-0.062	-0.062	0.000	0.000	0.000	0.000
433	A	436	THR	0	-0.034	0.002	23.908	-0.818	-0.818	0.000	0.000	0.000	0.000
434	A	437	PRO	0	0.004	0.008	20.593	0.421	0.421	0.000	0.000	0.000	0.000
435	A	438	GLU	-1	-0.799	-0.895	23.662	-10.484	-10.484	0.000	0.000	0.000	0.000
436	A	439	GLY	0	0.021	0.022	23.242	0.350	0.350	0.000	0.000	0.000	0.000
437	A	440	PRO	0	-0.044	-0.012	19.515	-0.325	-0.325	0.000	0.000	0.000	0.000
438	A	441	TRP	0	-0.020	-0.022	20.953	-0.815	-0.815	0.000	0.000	0.000	0.000
439	A	442	LEU	0	-0.026	-0.007	20.595	0.218	0.218	0.000	0.000	0.000	0.000
440	A	443	ARG	1	0.778	0.898	23.067	9.993	9.993	0.000	0.000	0.000	0.000
441	A	444	THR	0	-0.020	-0.053	23.861	0.144	0.144	0.000	0.000	0.000	0.000
442	A	445	GLY	0	0.006	0.024	26.328	0.053	0.053	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.881	-0.908	27.032	-10.885	-10.885	0.000	0.000	0.000	0.000
444	A	447	SER	0	-0.010	-0.010	30.075	-0.048	-0.048	0.000	0.000	0.000	0.000
445	A	448	GLY	0	0.043	-0.010	31.052	-0.093	-0.093	0.000	0.000	0.000	0.000
446	A	449	PHE	0	-0.002	-0.004	31.541	0.193	0.193	0.000	0.000	0.000	0.000
447	A	450	VAL	0	0.032	0.006	28.211	-0.307	-0.307	0.000	0.000	0.000	0.000
448	A	451	THR	0	-0.002	-0.021	31.095	0.408	0.408	0.000	0.000	0.000	0.000
449	A	452	ASP	-1	-0.905	-0.931	32.187	-9.145	-9.145	0.000	0.000	0.000	0.000
450	A	453	GLY	0	-0.035	-0.015	28.331	-0.196	-0.196	0.000	0.000	0.000	0.000
451	A	454	LYS	1	0.778	0.873	26.942	9.762	9.762	0.000	0.000	0.000	0.000
452	A	455	MET	0	0.009	0.016	24.539	0.048	0.048	0.000	0.000	0.000	0.000
453	A	456	PHE	0	0.001	-0.011	28.349	-0.068	-0.068	0.000	0.000	0.000	0.000
454	A	457	ILE	0	-0.007	-0.011	26.497	0.015	0.015	0.000	0.000	0.000	0.000
455	A	458	ILE	0	-0.026	-0.004	30.687	0.148	0.148	0.000	0.000	0.000	0.000
456	A	459	GLY	0	-0.008	0.008	32.372	0.140	0.140	0.000	0.000	0.000	0.000

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