FMO DATABASE

FMODB ID: K9353

Calculation Name: 3O4Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O4Z

Chain ID: A

ChEMBL ID:

UniProt ID: P53038

Base Structure: X-ray

Registration Date: 2023-06-21

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	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12042578.127448
FMO2-HF: Nuclear repulsion	11808275.20027
FMO2-HF: Total energy	-234302.927178
FMO2-MP2: Total energy	-234994.913795

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:1:MET)

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

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.
-20.904	-18.734	14.614	-8.726	-8.058	-0.082

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	0.017	-0.002	3.048	-3.214	-1.089	0.021	-0.959	-1.187	0.004
4	A	4	GLU	-1	-0.839	-0.927	1.908	-22.400	-23.096	14.596	-7.572	-6.328	-0.086
5	A	5	THR	0	-0.042	-0.022	4.052	1.575	2.046	-0.001	-0.176	-0.294	0.000
6	A	6	LEU	0	-0.003	-0.024	6.203	0.722	0.722	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.789	0.894	7.462	2.567	2.567	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.038	-0.004	8.353	0.409	0.409	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.009	0.007	11.699	0.176	0.176	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.050	-0.021	9.884	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.735	-0.843	13.880	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.046	-0.030	15.708	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.058	-0.051	17.356	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.094	0.047	10.317	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.001	-0.003	12.013	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.063	-0.044	13.072	0.107	0.107	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.896	-0.953	11.507	0.353	0.353	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.025	0.012	8.539	0.242	0.242	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.028	-0.022	8.918	0.352	0.352	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.030	-0.020	11.639	0.131	0.131	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.014	-0.008	4.294	-0.806	-0.687	-0.001	-0.011	-0.107	0.000
22	A	22	LEU	0	-0.006	0.002	6.279	0.397	0.397	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.853	-0.903	8.710	0.717	0.717	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.067	-0.029	9.006	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.030	0.031	4.701	0.265	0.416	-0.001	-0.008	-0.142	0.000
26	A	26	PRO	0	-0.006	-0.018	10.236	-0.295	-0.295	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.765	0.855	11.286	-0.774	-0.774	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.907	-0.937	10.261	0.842	0.842	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.046	-0.009	13.308	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.008	-0.002	11.073	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.716	-0.850	10.077	-0.565	-0.565	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.020	12.668	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.846	-0.911	8.999	-1.473	-1.473	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.035	0.008	8.301	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.053	-0.049	9.521	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.006	-0.008	13.126	0.038	0.038	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.027	-0.001	8.329	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.018	0.001	10.573	0.048	0.048	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.012	-0.012	12.833	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.920	0.978	14.488	0.654	0.654	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.003	0.008	12.312	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.018	0.005	12.333	0.039	0.039	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.021	-0.009	15.348	0.050	0.050	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.003	0.000	17.706	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.047	0.032	17.752	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.052	-0.048	19.553	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.040	0.008	21.108	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.061	-0.034	21.780	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.018	0.024	17.597	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.041	0.018	19.460	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.745	-0.869	20.926	0.165	0.165	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.891	0.951	15.193	-0.610	-0.610	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.069	0.026	15.786	0.055	0.055	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.838	0.946	17.795	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.014	-0.010	20.094	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.033	-0.007	14.260	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.035	0.019	15.093	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.741	0.824	16.696	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.850	0.907	18.238	-0.314	-0.314	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.026	0.014	12.059	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.034	0.021	15.676	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.001	-0.013	18.207	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.809	0.905	17.563	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.010	0.001	15.567	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.031	0.024	17.665	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.003	-0.010	16.139	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.020	0.007	15.131	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.050	0.022	17.297	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.028	-0.019	20.807	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.010	0.003	18.009	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.009	0.019	18.765	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.016	0.014	21.067	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.068	-0.045	22.550	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.064	0.036	20.906	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.023	-0.011	23.026	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.874	0.938	25.418	0.123	0.123	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.094	-0.061	25.106	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.036	-0.002	23.264	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	SER	-1	-0.776	-0.872	27.133	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.125	-0.062	28.209	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.780	0.851	24.209	0.246	0.246	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.903	-0.934	30.379	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.002	-0.008	32.656	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.031	-0.024	31.499	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.006	-0.001	29.699	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.760	-0.867	24.887	-0.207	-0.207	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.027	0.016	26.126	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.973	0.981	27.840	0.071	0.071	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.010	0.013	23.204	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.005	-0.040	19.200	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.052	-0.053	24.367	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.872	-0.916	25.970	0.014	0.014	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.015	0.010	19.202	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.029	-0.017	23.549	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.748	-0.827	25.306	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.750	-0.851	24.670	0.083	0.083	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.034	-0.012	20.750	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.023	-0.012	24.570	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.045	-0.008	27.959	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.030	-0.021	26.090	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.809	-0.886	22.527	0.264	0.264	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.025	0.013	25.897	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.041	0.008	27.228	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.049	-0.018	24.391	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.011	0.020	25.654	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.020	-0.003	28.037	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.021	-0.003	22.917	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.002	-0.030	21.097	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.042	0.000	24.946	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.859	0.935	25.185	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.006	0.010	20.940	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.035	-0.013	22.445	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.010	-0.031	24.183	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.023	0.023	24.181	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.030	-0.037	27.302	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.810	0.863	29.433	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.048	0.030	28.370	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.784	-0.851	24.822	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.897	0.955	27.057	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.765	-0.867	30.029	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.035	26.379	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.038	0.017	25.744	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.807	0.889	28.261	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.013	-0.015	30.232	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.012	0.006	24.741	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.036	0.016	26.199	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.001	-0.014	31.130	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.005	0.000	34.243	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.045	-0.009	32.279	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.970	0.985	28.954	0.078	0.078	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.036	0.027	26.756	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.020	0.002	29.654	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	-0.049	33.209	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.010	0.016	27.797	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.001	0.002	28.664	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.026	0.019	32.078	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.055	-0.020	34.533	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.794	0.887	29.896	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.056	-0.021	32.893	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.738	-0.868	36.403	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.002	0.006	38.163	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.009	-0.007	39.575	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.863	0.914	34.529	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.009	-0.020	31.414	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.011	-0.007	35.512	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.033	0.022	37.895	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.020	-0.045	32.059	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.008	0.002	32.519	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.802	0.907	34.717	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.022	-0.008	33.467	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.015	-0.016	28.454	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.030	-0.028	32.303	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.815	0.896	35.202	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.023	0.017	28.259	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.030	-0.016	31.759	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.051	-0.018	33.129	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.788	-0.837	35.247	0.094	0.094	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.006	31.096	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.002	-0.021	32.514	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.859	-0.896	30.781	0.113	0.113	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.036	-0.033	33.829	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.858	-0.916	36.652	0.062	0.062	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.039	0.035	36.337	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.069	0.017	33.176	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.045	0.043	36.458	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.028	-0.035	31.339	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.005	0.009	33.855	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.086	0.034	36.296	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.804	-0.886	37.035	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.043	-0.009	29.121	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.020	0.034	36.239	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.001	-0.018	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.059	-0.063	36.962	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.017	-0.015	36.934	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.017	-0.002	38.491	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.058	-0.033	41.188	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	0.012	36.239	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.036	0.003	40.723	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.025	0.021	43.975	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.010	0.016	46.301	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.025	0.006	43.698	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.021	0.022	42.348	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.010	0.011	43.513	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.774	-0.874	46.754	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.072	-0.039	41.420	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.009	-0.002	38.928	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.014	0.007	42.718	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.034	0.020	46.278	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.841	-0.899	43.687	0.048	0.048	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.024	-0.016	38.935	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.009	-0.007	39.552	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.018	0.004	44.727	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.027	0.009	43.787	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.908	0.956	42.586	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.705	-0.824	46.956	0.049	0.049	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.007	0.006	42.671	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.008	-0.042	40.153	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.047	0.034	43.388	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.025	0.006	44.015	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.008	-0.015	40.355	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.003	-0.004	42.133	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.053	0.028	43.560	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.810	0.913	41.932	-0.066	-0.066	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.013	-0.003	38.764	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.033	-0.017	41.583	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.076	-0.056	44.663	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.018	0.014	41.452	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.052	-0.013	41.993	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.023	-0.024	42.469	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.071	0.021	44.206	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.032	0.012	46.262	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.809	-0.896	43.299	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.005	0.005	45.381	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.847	0.915	47.354	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.869	0.944	43.295	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.025	0.008	42.740	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.018	0.015	47.021	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.019	-0.003	50.480	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.754	0.856	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.010	0.009	44.719	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.014	0.014	49.209	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.028	0.014	50.538	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.029	-0.010	52.278	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.005	-0.022	50.083	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.025	0.002	52.704	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	GLN	0	0.032	0.008	55.348	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.069	-0.023	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.061	-0.026	53.444	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.030	-0.006	57.050	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.004	0.013	59.977	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.023	-0.019	62.606	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.847	-0.936	63.009	0.022	0.022	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.018	0.001	56.954	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.019	0.004	60.144	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.004	-0.038	61.781	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.737	-0.877	57.565	0.034	0.034	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.024	-0.012	56.712	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.895	0.955	57.331	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.770	0.908	57.228	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.006	0.001	51.994	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.024	-0.018	54.076	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.839	0.898	55.734	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.706	0.835	50.188	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.013	-0.024	48.906	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.786	-0.884	53.019	0.015	0.015	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.030	0.000	54.534	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.748	-0.798	56.714	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.839	0.913	51.538	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.018	51.440	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.036	0.022	54.790	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.001	-0.007	57.687	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.028	0.008	60.006	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.036	0.025	58.530	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.037	0.016	56.227	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.000	-0.005	59.091	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.011	-0.009	62.360	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.840	-0.903	57.007	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.069	-0.021	58.913	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.053	0.013	61.789	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.019	-0.002	62.448	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.074	0.034	64.345	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.032	0.012	65.626	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.016	0.013	58.634	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.832	0.913	62.860	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.737	-0.856	64.472	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.024	-0.016	61.389	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.011	-0.006	59.348	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.020	0.014	62.356	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.817	0.904	65.653	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.064	-0.028	59.745	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.085	-0.016	59.970	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.013	-0.027	63.068	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.039	0.019	64.831	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.050	0.033	63.093	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.021	-0.072	62.091	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.010	-0.007	64.807	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	THR	0	0.024	0.009	67.922	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.813	0.934	61.633	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.013	-0.018	61.208	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.058	0.032	67.321	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.024	0.028	70.460	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.015	-0.012	67.586	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.017	-0.012	68.619	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.020	0.012	71.226	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.007	0.003	71.579	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.790	0.894	70.138	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.005	0.001	72.730	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.015	0.001	75.896	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.910	-0.938	73.510	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.003	0.008	74.917	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.004	-0.014	74.038	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.856	-0.910	70.740	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.675	-0.828	73.884	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.896	-0.926	67.793	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.003	-0.011	67.971	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.783	-0.856	70.333	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.018	-0.004	72.984	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.842	0.917	65.302	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.051	-0.044	69.857	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.045	-0.017	71.316	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.831	-0.908	69.084	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.018	-0.008	66.282	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.012	-0.006	70.510	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.005	0.005	73.445	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.016	-0.009	68.523	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.015	-0.007	65.850	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.022	0.017	71.680	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.032	-0.004	74.922	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.049	-0.031	70.977	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.056	-0.047	67.350	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.058	-0.017	71.648	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.015	-0.020	74.792	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	HIS	0	-0.023	-0.031	77.849	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.011	-0.008	80.234	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.078	0.044	73.450	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.838	0.933	77.714	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.786	-0.887	79.527	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.910	-0.966	78.783	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.043	-0.017	75.984	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.032	-0.021	79.754	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.047	-0.036	83.241	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.813	-0.874	78.142	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.892	-0.953	81.809	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.762	0.851	73.305	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.038	0.016	79.166	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.059	0.032	80.535	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.007	0.002	81.655	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.075	0.037	80.135	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.025	0.002	80.902	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.025	-0.022	83.782	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.842	0.912	78.725	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	HIS	1	0.758	0.860	77.990	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.048	-0.034	83.007	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.006	0.007	86.176	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.002	0.019	82.213	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.022	-0.025	84.578	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.893	-0.924	80.433	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.864	0.908	83.737	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.868	-0.943	79.300	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.007	0.004	80.605	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.906	0.948	81.555	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.743	-0.829	83.855	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.773	0.847	76.601	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.016	0.006	80.969	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	MET	0	0.010	0.007	82.270	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.003	0.004	79.079	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.015	0.006	77.295	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.001	-0.008	81.320	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.786	0.898	84.464	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.061	-0.011	78.444	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.042	-0.026	78.474	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.063	0.025	82.439	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.036	0.037	85.943	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.063	-0.028	89.160	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.057	-0.040	87.490	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.018	0.013	89.095	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.951	0.962	91.307	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.006	-0.017	88.398	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.927	-0.961	90.755	0.004	0.004	0.000	0.000	0.000	0.000
360	A	360	SER	0	-0.035	-0.044	87.756	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.851	-0.930	88.166	0.006	0.006	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.012	0.010	80.152	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.819	0.898	81.310	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.010	0.022	75.543	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.023	-0.013	76.207	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.002	0.001	72.869	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.025	-0.016	69.567	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.059	-0.026	72.381	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	VAL	0	0.004	0.004	67.366	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.932	0.961	70.293	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	371	PHE	0	0.022	0.019	67.023	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.765	-0.866	66.546	0.026	0.026	0.000	0.000	0.000	0.000
373	A	373	SER	0	-0.004	-0.010	68.097	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.036	-0.006	62.111	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.017	-0.026	62.969	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.832	-0.920	60.735	0.037	0.037	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.797	-0.857	58.821	0.034	0.034	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.823	0.872	54.038	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.018	0.032	54.743	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.003	-0.001	53.215	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.770	-0.881	54.483	0.042	0.042	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.023	-0.024	50.409	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.040	-0.010	52.304	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	SER	0	0.003	0.007	54.844	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.015	0.004	52.432	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.738	0.862	49.503	-0.046	-0.046	0.000	0.000	0.000	0.000
387	A	428	ARG	1	0.857	0.925	51.515	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	429	GLU	-1	-0.783	-0.901	53.708	0.028	0.028	0.000	0.000	0.000	0.000
389	A	430	ILE	0	-0.002	0.000	51.479	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	431	VAL	0	0.017	-0.001	53.387	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	432	LYS	1	0.929	0.962	55.712	-0.018	-0.018	0.000	0.000	0.000	0.000
392	A	433	ARG	1	0.809	0.890	48.333	-0.035	-0.035	0.000	0.000	0.000	0.000
393	A	434	ILE	0	0.009	0.027	50.860	0.000	0.000	0.000	0.000	0.000	0.000
394	A	435	VAL	0	-0.013	-0.010	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	PHE	0	0.028	0.010	45.776	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	437	LEU	0	0.048	0.024	51.211	0.002	0.002	0.000	0.000	0.000	0.000
397	A	438	LYS	1	0.922	0.950	45.510	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	439	ASP	-1	-0.851	-0.928	48.397	0.014	0.014	0.000	0.000	0.000	0.000
399	A	440	LEU	0	-0.021	0.006	51.454	0.002	0.002	0.000	0.000	0.000	0.000
400	A	441	MET	0	0.008	0.033	54.045	0.000	0.000	0.000	0.000	0.000	0.000
401	A	442	LYS	1	0.994	1.001	47.080	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	443	GLU	-1	-0.817	-0.899	53.223	0.027	0.027	0.000	0.000	0.000	0.000
403	A	444	TYR	0	0.014	-0.028	55.613	0.001	0.001	0.000	0.000	0.000	0.000
404	A	445	GLU	-1	-0.897	-0.951	53.252	0.012	0.012	0.000	0.000	0.000	0.000
405	A	446	LYS	1	0.804	0.899	51.458	-0.024	-0.024	0.000	0.000	0.000	0.000
406	A	447	THR	0	-0.031	-0.038	57.285	0.001	0.001	0.000	0.000	0.000	0.000
407	A	448	GLY	0	0.078	0.053	60.931	0.000	0.000	0.000	0.000	0.000	0.000
408	A	449	GLU	-1	-0.909	-0.957	58.121	0.020	0.020	0.000	0.000	0.000	0.000
409	A	450	SER	0	-0.046	-0.033	56.984	0.003	0.003	0.000	0.000	0.000	0.000
410	A	451	ARG	1	0.748	0.895	57.822	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	452	LYS	1	0.839	0.911	54.589	-0.026	-0.026	0.000	0.000	0.000	0.000
412	A	453	ALA	0	0.035	0.013	59.012	0.001	0.001	0.000	0.000	0.000	0.000
413	A	454	PRO	0	0.016	0.026	61.645	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	455	LEU	0	0.018	0.002	62.353	0.000	0.000	0.000	0.000	0.000	0.000
415	A	456	ILE	0	-0.027	-0.012	63.958	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	457	PRO	0	-0.054	-0.034	61.223	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	458	LEU	0	0.035	0.024	58.485	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	459	LEU	0	0.027	0.038	60.905	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	LYS	1	0.886	0.960	63.612	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	461	GLN	0	-0.033	-0.023	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	462	THR	0	0.002	-0.009	59.314	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	463	VAL	0	0.005	0.010	60.759	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	464	LYS	1	0.853	0.940	55.550	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	465	LEU	0	-0.063	-0.043	54.735	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	ILE	0	0.021	0.014	58.084	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	467	ARG	1	0.801	0.858	60.338	0.000	0.000	0.000	0.000	0.000	0.000
427	A	468	GLN	0	-0.030	-0.012	56.939	0.000	0.000	0.000	0.000	0.000	0.000
428	A	469	LYN	0	-0.044	-0.017	52.026	0.000	0.000	0.000	0.000	0.000	0.000
429	A	470	ALA	0	0.037	0.015	57.611	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	471	ASP	-1	-0.853	-0.916	53.977	-0.010	-0.010	0.000	0.000	0.000	0.000
431	A	472	PHE	0	-0.042	-0.025	53.240	0.000	0.000	0.000	0.000	0.000	0.000
432	A	473	GLN	0	-0.037	-0.028	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	474	LEU	0	0.008	0.003	49.274	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	475	GLU	-1	-0.870	-0.924	47.435	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	476	VAL	0	-0.042	-0.024	52.239	0.002	0.002	0.000	0.000	0.000	0.000
436	A	477	GLY	0	0.075	0.048	54.832	0.002	0.002	0.000	0.000	0.000	0.000
437	A	478	TYR	0	0.021	0.017	52.777	0.001	0.001	0.000	0.000	0.000	0.000
438	A	479	TYR	0	-0.011	-0.055	49.152	0.003	0.003	0.000	0.000	0.000	0.000
439	A	480	ALA	0	0.003	0.007	55.907	0.002	0.002	0.000	0.000	0.000	0.000
440	A	481	GLN	0	0.033	0.033	59.208	0.000	0.000	0.000	0.000	0.000	0.000
441	A	482	GLY	0	0.034	0.016	58.516	0.001	0.001	0.000	0.000	0.000	0.000
442	A	483	ILE	0	-0.028	-0.010	56.588	0.002	0.002	0.000	0.000	0.000	0.000
443	A	484	LEU	0	0.002	0.002	60.433	0.001	0.001	0.000	0.000	0.000	0.000
444	A	485	SER	0	0.040	0.009	62.757	0.000	0.000	0.000	0.000	0.000	0.000
445	A	486	SER	0	-0.023	-0.013	60.799	0.001	0.001	0.000	0.000	0.000	0.000
446	A	487	ILE	0	-0.041	-0.024	63.243	0.001	0.001	0.000	0.000	0.000	0.000
447	A	488	VAL	0	-0.021	-0.005	65.561	0.001	0.001	0.000	0.000	0.000	0.000
448	A	489	CYS	0	-0.021	-0.019	65.621	0.000	0.000	0.000	0.000	0.000	0.000
449	A	490	LEU	0	-0.025	0.016	63.765	0.001	0.001	0.000	0.000	0.000	0.000
450	A	491	ASN	0	0.025	0.016	67.572	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	492	ASN	0	-0.019	-0.014	68.914	0.001	0.001	0.000	0.000	0.000	0.000
452	A	493	GLU	-1	-0.875	-0.945	66.133	0.017	0.017	0.000	0.000	0.000	0.000
453	A	494	PHE	0	-0.050	-0.025	63.783	0.001	0.001	0.000	0.000	0.000	0.000
454	A	495	ASP	-1	-0.929	-0.963	69.565	0.017	0.017	0.000	0.000	0.000	0.000
455	A	496	GLU	-1	-0.712	-0.829	67.096	0.017	0.017	0.000	0.000	0.000	0.000
456	A	497	PRO	0	0.032	-0.016	71.493	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	498	LEU	0	-0.042	-0.026	72.319	0.000	0.000	0.000	0.000	0.000	0.000
458	A	499	PHE	0	0.059	0.031	67.784	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	500	GLU	-1	-0.758	-0.832	71.856	0.008	0.008	0.000	0.000	0.000	0.000
460	A	501	GLN	0	-0.022	-0.008	72.744	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	502	TRP	0	0.078	0.014	67.517	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	503	ARG	1	0.783	0.860	68.092	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	504	ILE	0	0.024	0.015	69.164	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	505	ASN	0	-0.053	-0.016	68.912	0.000	0.000	0.000	0.000	0.000	0.000
465	A	506	ALA	0	0.028	0.014	64.748	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	507	LEU	0	0.021	0.021	65.886	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	508	THR	0	-0.005	-0.023	67.883	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	509	SER	0	-0.071	-0.059	64.850	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	510	ILE	0	0.015	0.008	62.564	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	511	LEU	0	-0.001	-0.001	64.828	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	512	VAL	0	0.005	0.015	67.639	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	513	VAL	0	-0.030	-0.013	61.538	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	514	LEU	0	-0.011	-0.002	59.517	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	515	PRO	0	0.020	0.019	64.031	0.000	0.000	0.000	0.000	0.000	0.000
475	A	516	GLU	-1	-0.841	-0.922	64.371	-0.013	-0.013	0.000	0.000	0.000	0.000
476	A	517	LYN	0	-0.035	-0.029	60.393	0.000	0.000	0.000	0.000	0.000	0.000
477	A	518	VAL	0	-0.017	-0.014	65.717	0.001	0.001	0.000	0.000	0.000	0.000
478	A	519	ASN	0	-0.024	-0.009	67.361	0.001	0.001	0.000	0.000	0.000	0.000
479	A	520	GLY	0	0.018	0.018	66.218	0.000	0.000	0.000	0.000	0.000	0.000
480	A	521	ALA	0	0.007	-0.007	67.229	0.001	0.001	0.000	0.000	0.000	0.000
481	A	522	ILE	0	0.018	0.008	69.389	0.001	0.001	0.000	0.000	0.000	0.000
482	A	523	ASN	0	-0.018	-0.019	69.518	0.001	0.001	0.000	0.000	0.000	0.000
483	A	524	ILE	0	-0.012	0.006	65.870	0.001	0.001	0.000	0.000	0.000	0.000
484	A	525	LEU	0	0.001	0.003	70.435	0.001	0.001	0.000	0.000	0.000	0.000
485	A	526	PHE	0	-0.049	-0.013	74.000	0.001	0.001	0.000	0.000	0.000	0.000
486	A	527	ASN	0	0.007	-0.005	70.771	0.001	0.001	0.000	0.000	0.000	0.000
487	A	528	SER	0	-0.017	-0.007	69.586	0.000	0.000	0.000	0.000	0.000	0.000
488	A	529	GLU	-1	-0.956	-0.971	71.657	0.005	0.005	0.000	0.000	0.000	0.000
489	A	530	LEU	0	-0.029	-0.014	70.244	0.001	0.001	0.000	0.000	0.000	0.000
490	A	531	SER	0	0.006	-0.024	73.992	0.000	0.000	0.000	0.000	0.000	0.000
491	A	532	LEU	0	0.039	0.012	76.628	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	533	GLN	0	0.035	0.018	75.901	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	534	GLN	0	0.019	0.028	71.032	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	535	ARG	1	0.862	0.936	73.914	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	536	MET	0	-0.005	0.009	76.222	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	537	SER	0	-0.032	-0.029	73.883	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	538	LEU	0	0.035	0.015	70.666	0.000	0.000	0.000	0.000	0.000	0.000
498	A	539	LEU	0	0.010	0.014	73.535	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	540	SER	0	-0.007	-0.016	76.333	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	541	ALA	0	-0.013	0.006	71.561	0.000	0.000	0.000	0.000	0.000	0.000
501	A	542	LEU	0	0.007	0.026	72.214	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	543	GLY	0	0.017	0.009	74.575	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	544	LEU	0	-0.036	-0.031	74.937	0.000	0.000	0.000	0.000	0.000	0.000
504	A	545	SER	0	-0.002	-0.025	71.446	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	546	ALA	0	0.046	0.021	73.196	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	547	ARG	1	0.839	0.869	75.765	0.001	0.001	0.000	0.000	0.000	0.000
507	A	548	GLU	-1	-0.806	-0.863	71.159	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	549	LEU	0	-0.045	-0.008	69.594	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	550	ARG	1	0.823	0.926	73.431	0.006	0.006	0.000	0.000	0.000	0.000
510	A	551	GLY	0	-0.004	0.015	75.530	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	552	LEU	0	-0.049	-0.037	76.125	0.000	0.000	0.000	0.000	0.000	0.000
512	A	553	ASP	-1	-0.825	-0.874	77.686	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	611	THR	0	0.028	0.021	74.557	0.000	0.000	0.000	0.000	0.000	0.000
514	A	612	GLN	0	-0.019	-0.037	71.640	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	613	ASN	0	-0.009	0.017	74.270	0.001	0.001	0.000	0.000	0.000	0.000
516	A	614	ARG	1	0.871	0.910	66.530	0.009	0.009	0.000	0.000	0.000	0.000
517	A	615	PHE	0	0.024	0.014	72.544	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	616	ARG	1	0.925	0.970	74.558	0.012	0.012	0.000	0.000	0.000	0.000
519	A	617	LYS	1	0.818	0.927	66.042	0.014	0.014	0.000	0.000	0.000	0.000
520	A	618	TYR	-1	-0.776	-0.910	67.226	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	619	ALA	0	-0.009	0.008	72.703	0.001	0.001	0.000	0.000	0.000	0.000
522	A	620	GLY	0	0.028	0.007	76.251	0.001	0.001	0.000	0.000	0.000	0.000
523	A	621	LEU	0	-0.018	-0.016	69.937	0.000	0.000	0.000	0.000	0.000	0.000
524	A	622	PHE	0	-0.001	-0.009	71.880	0.001	0.001	0.000	0.000	0.000	0.000
525	A	623	PHE	0	0.004	-0.002	75.770	0.001	0.001	0.000	0.000	0.000	0.000
526	A	624	TYR	0	-0.018	-0.034	78.204	0.001	0.001	0.000	0.000	0.000	0.000
527	A	625	PRO	0	0.004	0.004	74.699	0.000	0.000	0.000	0.000	0.000	0.000
528	A	626	LEU	0	0.016	0.018	77.094	0.001	0.001	0.000	0.000	0.000	0.000
529	A	627	ALA	0	0.024	0.017	79.787	0.001	0.001	0.000	0.000	0.000	0.000
530	A	628	HIS	0	0.033	0.009	79.523	0.001	0.001	0.000	0.000	0.000	0.000
531	A	629	GLY	0	0.015	0.016	80.748	0.000	0.000	0.000	0.000	0.000	0.000
532	A	630	TRP	0	-0.016	-0.023	81.497	0.001	0.001	0.000	0.000	0.000	0.000
533	A	631	LEU	0	0.004	-0.015	85.022	0.000	0.000	0.000	0.000	0.000	0.000
534	A	632	ASN	0	-0.063	-0.032	81.524	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	633	GLY	0	-0.001	-0.006	84.045	0.000	0.000	0.000	0.000	0.000	0.000
536	A	634	ILE	0	0.014	0.039	85.038	0.001	0.001	0.000	0.000	0.000	0.000
537	A	635	ASP	-1	-0.920	-0.976	85.085	0.002	0.002	0.000	0.000	0.000	0.000
538	A	636	VAL	0	-0.040	-0.013	79.896	0.001	0.001	0.000	0.000	0.000	0.000
539	A	637	GLY	0	0.017	-0.024	79.998	0.000	0.000	0.000	0.000	0.000	0.000
540	A	638	THR	0	-0.003	0.010	80.841	0.000	0.000	0.000	0.000	0.000	0.000
541	A	639	TYR	0	-0.050	-0.046	83.345	0.001	0.001	0.000	0.000	0.000	0.000
542	A	640	ASN	0	0.084	0.047	86.197	0.000	0.000	0.000	0.000	0.000	0.000
543	A	641	GLN	0	0.051	0.028	87.758	0.000	0.000	0.000	0.000	0.000	0.000
544	A	642	LEU	0	-0.028	0.000	84.485	0.000	0.000	0.000	0.000	0.000	0.000
545	A	643	PHE	0	0.049	0.015	79.713	0.000	0.000	0.000	0.000	0.000	0.000
546	A	644	LYS	1	0.847	0.921	84.522	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	645	SER	0	0.026	0.000	86.760	0.000	0.000	0.000	0.000	0.000	0.000
548	A	646	HIS	0	-0.014	0.011	79.317	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	647	TYR	0	-0.030	-0.011	80.061	0.000	0.000	0.000	0.000	0.000	0.000
550	A	648	LEU	0	0.061	0.034	83.349	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	649	THR	0	-0.049	-0.041	84.855	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	650	THR	0	-0.059	-0.054	79.968	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	651	LEU	0	0.041	0.037	81.372	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	652	ARG	1	0.927	0.956	82.756	0.002	0.002	0.000	0.000	0.000	0.000
555	A	653	ILE	0	-0.064	-0.030	80.331	0.000	0.000	0.000	0.000	0.000	0.000
556	A	654	ILE	0	0.041	0.025	77.411	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	655	TYR	0	0.008	-0.013	80.524	0.000	0.000	0.000	0.000	0.000	0.000
558	A	656	SER	0	-0.009	-0.005	83.467	0.000	0.000	0.000	0.000	0.000	0.000
559	A	657	CYS	0	-0.103	-0.045	78.653	0.000	0.000	0.000	0.000	0.000	0.000
560	A	658	ALA	0	0.029	0.009	80.012	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	659	ASN	0	-0.061	-0.034	80.993	0.000	0.000	0.000	0.000	0.000	0.000
562	A	660	PRO	0	-0.037	-0.023	81.142	0.000	0.000	0.000	0.000	0.000	0.000
563	A	661	VAL	0	-0.042	-0.014	78.154	0.000	0.000	0.000	0.000	0.000	0.000
564	A	662	HIS	0	-0.062	-0.044	78.741	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	663	ASP	-1	-0.739	-0.845	80.629	-0.011	-0.011	0.000	0.000	0.000	0.000
566	A	664	PHE	0	0.021	0.003	83.358	0.000	0.000	0.000	0.000	0.000	0.000
567	A	665	GLU	-1	-0.875	-0.923	84.934	-0.008	-0.008	0.000	0.000	0.000	0.000
568	A	666	SER	0	0.013	0.003	84.592	0.000	0.000	0.000	0.000	0.000	0.000
569	A	667	MET	0	-0.076	-0.024	79.568	0.001	0.001	0.000	0.000	0.000	0.000
570	A	668	THR	0	0.018	0.008	85.377	0.001	0.001	0.000	0.000	0.000	0.000
571	A	669	GLU	-1	-0.831	-0.898	88.964	-0.006	-0.006	0.000	0.000	0.000	0.000
572	A	670	LEU	0	-0.022	-0.015	84.259	0.000	0.000	0.000	0.000	0.000	0.000
573	A	671	MET	0	0.003	-0.002	86.960	0.001	0.001	0.000	0.000	0.000	0.000
574	A	672	ASN	0	-0.075	-0.030	88.821	0.001	0.001	0.000	0.000	0.000	0.000
575	A	673	HIS	0	0.009	0.002	90.831	0.001	0.001	0.000	0.000	0.000	0.000
576	A	674	ILE	0	-0.030	-0.007	85.976	0.000	0.000	0.000	0.000	0.000	0.000
577	A	675	ILE	0	-0.042	-0.023	90.311	0.001	0.001	0.000	0.000	0.000	0.000
578	A	676	SER	0	-0.046	-0.027	92.841	0.000	0.000	0.000	0.000	0.000	0.000
579	A	677	SER	0	0.034	0.028	91.917	0.000	0.000	0.000	0.000	0.000	0.000
580	A	678	ALA	0	-0.021	-0.015	91.411	0.000	0.000	0.000	0.000	0.000	0.000
581	A	679	ILE	0	-0.036	-0.017	93.222	0.000	0.000	0.000	0.000	0.000	0.000
582	A	680	GLU	-1	-0.915	-0.944	96.668	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	681	GLU	-1	-0.835	-0.910	91.457	0.001	0.001	0.000	0.000	0.000	0.000
584	A	682	GLY	0	-0.022	-0.005	95.403	0.000	0.000	0.000	0.000	0.000	0.000
585	A	683	ILE	0	-0.101	-0.036	89.936	0.000	0.000	0.000	0.000	0.000	0.000
586	A	684	SER	0	-0.050	-0.024	91.810	0.000	0.000	0.000	0.000	0.000	0.000
587	A	685	LEU	0	0.064	0.033	88.911	0.000	0.000	0.000	0.000	0.000	0.000
588	A	686	ASN	0	-0.011	-0.017	87.375	0.000	0.000	0.000	0.000	0.000	0.000
589	A	687	LYS	1	0.912	0.947	88.677	0.000	0.000	0.000	0.000	0.000	0.000
590	A	688	GLY	0	0.045	0.035	84.402	0.000	0.000	0.000	0.000	0.000	0.000

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