FMO DATABASE

FMODB ID: MNQ4Z

Calculation Name: 1IQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM45

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	592
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12505742.003634
FMO2-HF: Nuclear repulsion	12276766.78868
FMO2-HF: Total energy	-228975.214954
FMO2-MP2: Total energy	-229655.452235

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.
-33.116	-31.036	32.472	-11.274	-23.278	-0.06

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 : -0.023 / q_NPA : 0.012

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	ARG	1	0.864	0.903	2.239	-1.099	-1.531	6.179	-1.645	-4.103	0.002
4	A	4	ARG	1	0.799	0.812	2.256	-5.446	-10.801	14.549	-3.684	-5.510	0.011
5	A	5	ALA	0	0.019	0.020	3.952	-2.797	-3.204	0.000	0.889	-0.483	0.002
6	A	6	LEU	0	-0.017	-0.004	5.631	-1.277	-1.277	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.804	-0.918	6.501	1.300	1.300	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.824	-0.871	7.992	1.296	1.296	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.010	0.010	9.741	-0.434	-0.434	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.012	-0.010	10.598	-0.308	-0.308	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.008	0.002	12.423	-0.209	-0.209	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.039	-0.018	12.902	-0.331	-0.331	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.078	0.038	15.768	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.038	-0.026	15.428	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.887	0.934	16.526	-0.911	-0.911	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.970	-0.972	19.035	0.589	0.589	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.078	-0.031	19.789	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.033	-0.004	23.303	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	-0.004	20.702	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.020	-0.002	20.093	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.025	-0.013	17.205	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.863	0.888	9.403	-1.755	-1.755	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.034	-0.016	12.582	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.845	0.929	6.133	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.036	-0.012	6.111	-0.216	-0.216	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.009	-0.006	7.397	-0.171	-0.171	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.833	0.889	8.997	0.443	0.443	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.015	0.003	10.889	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.032	-0.030	14.340	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.998	1.001	17.610	0.137	0.137	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.847	-0.911	18.878	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.810	0.892	19.408	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.014	-0.003	19.262	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.041	0.024	16.038	0.050	0.050	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.792	-0.864	12.298	0.060	0.060	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.037	-0.050	6.667	0.139	0.139	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.014	0.015	11.251	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.003	0.013	11.564	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.005	0.012	13.343	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.039	0.011	16.455	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.019	-0.019	19.185	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.006	0.014	19.459	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.095	0.036	18.733	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.012	0.001	22.352	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.936	0.969	24.992	-0.168	-0.168	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.889	-0.937	23.087	0.321	0.321	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.019	0.005	23.717	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.788	0.895	27.490	-0.211	-0.211	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.939	0.972	27.315	-0.252	-0.252	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.041	0.011	27.281	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.056	0.034	22.969	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.006	-0.016	23.111	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.017	-0.003	24.676	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.017	0.015	21.454	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.012	0.014	20.207	0.039	0.039	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.053	-0.049	20.952	0.026	0.026	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.827	-0.890	23.378	0.370	0.370	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.016	-0.003	15.848	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.836	0.888	19.296	-0.335	-0.335	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.859	-0.893	20.311	0.326	0.326	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.796	0.878	21.479	-0.410	-0.410	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.024	0.001	13.807	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.023	0.001	15.352	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.010	-0.008	14.194	0.142	0.142	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.014	0.007	8.889	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.816	-0.909	9.027	0.098	0.098	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.045	0.033	5.958	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.079	-0.037	10.313	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.862	-0.924	12.975	0.079	0.079	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.857	-0.901	16.353	0.192	0.192	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.010	0.001	16.737	0.056	0.056	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.005	0.002	18.117	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.023	0.014	19.424	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.008	0.006	19.990	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.014	0.007	21.187	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.018	-0.031	22.016	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.004	0.001	15.630	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.032	-0.003	16.261	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.019	-0.024	14.977	0.100	0.100	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.037	0.003	12.142	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.805	0.862	14.049	-0.213	-0.213	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.002	0.006	9.821	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.829	0.888	12.186	-0.184	-0.184	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.028	0.003	13.117	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.773	-0.853	13.631	-0.217	-0.217	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.053	0.027	9.438	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.004	9.214	-0.191	-0.191	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.016	-0.006	9.683	-0.200	-0.200	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.845	0.908	9.169	0.236	0.236	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.753	-0.852	2.460	-7.616	-5.640	2.245	-2.230	-1.991	-0.024
91	A	91	ALA	0	-0.017	0.001	6.797	-0.358	-0.358	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.033	-0.002	8.790	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.703	0.807	2.312	4.420	5.518	1.560	-1.123	-1.536	-0.004
94	A	94	PRO	0	-0.036	-0.024	8.524	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.857	0.948	6.379	1.486	1.486	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.029	-0.025	7.249	0.514	0.514	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.010	-0.008	7.585	-0.391	-0.391	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.017	0.011	2.984	-0.652	0.205	0.101	-0.147	-0.811	0.000
99	A	99	PRO	0	-0.023	-0.025	7.036	0.175	0.175	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.840	0.906	10.114	0.204	0.204	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.897	0.940	9.441	0.098	0.098	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.028	-0.025	14.841	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.054	0.032	18.282	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.015	19.516	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.007	0.008	16.969	0.022	0.022	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.009	-0.017	20.324	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	-0.006	19.597	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.783	-0.858	22.825	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.024	0.005	24.420	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.037	-0.012	26.818	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.005	-0.036	29.714	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.029	0.013	32.417	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.011	-0.002	35.243	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.019	0.037	39.011	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.020	-0.025	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.811	0.900	40.927	0.096	0.096	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.779	-0.862	39.967	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.025	0.022	33.345	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.030	0.002	35.656	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.070	0.013	33.065	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.021	0.003	31.624	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.049	0.017	31.201	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.013	0.016	28.292	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.849	0.906	23.835	0.173	0.173	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.010	0.002	25.116	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.047	0.020	25.170	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.007	-0.007	23.645	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.003	0.000	19.526	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.042	0.009	20.106	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.784	-0.860	20.808	-0.375	-0.375	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.029	0.020	17.451	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.012	0.007	14.589	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.006	0.005	15.867	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.737	0.864	16.205	0.437	0.437	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.005	0.004	10.859	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.008	-0.002	11.577	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.006	0.017	13.037	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.040	0.021	7.395	0.161	0.161	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.011	-0.002	8.483	-0.221	-0.221	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.031	0.026	9.555	0.204	0.204	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.787	0.881	11.640	0.200	0.200	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.789	-0.877	14.650	-0.132	-0.132	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.041	-0.014	16.753	0.016	0.016	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.018	0.000	19.678	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.039	-0.017	22.090	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.017	-0.006	24.629	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.014	0.003	27.905	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.066	-0.062	30.654	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.004	0.003	33.683	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.775	-0.897	37.150	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.794	-0.889	39.934	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.051	-0.032	42.790	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.052	0.041	43.578	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.833	0.858	44.695	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.004	0.018	42.670	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.064	0.021	43.965	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.030	0.026	45.751	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.764	-0.859	48.125	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.053	-0.030	46.228	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.022	0.011	48.126	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.023	0.012	50.970	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.019	-0.010	51.833	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.016	-0.017	49.588	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.945	0.977	53.894	0.045	0.045	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.012	-0.005	56.813	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.092	-0.085	54.971	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.008	0.003	58.672	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.055	-0.025	53.413	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.015	0.009	55.233	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.036	-0.019	47.862	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.781	-0.890	51.655	-0.076	-0.076	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.012	-0.004	51.560	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.788	0.880	49.004	0.072	0.072	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.785	-0.853	47.437	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.821	0.896	38.220	0.126	0.126	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.030	-0.002	44.488	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.722	-0.862	39.719	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.037	-0.028	40.190	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.056	-0.009	44.596	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.025	0.011	45.434	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.054	0.011	45.206	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.767	0.845	46.031	0.075	0.075	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.004	0.001	49.249	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.049	-0.041	44.885	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.017	-0.017	47.207	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.910	0.978	49.792	0.054	0.054	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.042	0.027	51.198	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.776	0.880	48.371	0.057	0.057	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.081	-0.052	51.909	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.814	-0.860	54.518	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.034	-0.030	57.542	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.857	-0.903	60.286	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.023	-0.035	50.949	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.891	-0.956	55.665	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.786	0.877	58.295	0.032	0.032	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.013	-0.008	57.644	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.011	0.003	53.582	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.010	-0.009	56.615	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.071	0.040	58.408	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.037	-0.011	52.256	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.783	-0.866	52.953	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.961	-0.972	54.909	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.044	-0.025	51.957	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.023	-0.016	48.717	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.004	0.015	51.069	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.006	52.817	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.041	-0.013	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.895	-0.956	48.117	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.709	0.843	48.743	0.031	0.031	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.010	-0.002	47.892	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.903	-0.942	48.697	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.028	-0.004	50.070	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.836	0.907	41.460	0.061	0.061	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.842	-0.929	45.405	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.931	-0.972	46.595	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.001	-0.001	42.267	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.004	-0.001	41.460	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.913	0.969	42.049	0.069	0.069	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.043	-0.003	41.483	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.034	0.025	35.792	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.013	0.004	37.918	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.033	0.000	38.778	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.032	-0.041	36.368	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.024	-0.013	33.248	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.016	0.016	33.779	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.040	-0.048	33.416	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.044	-0.010	30.244	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.038	0.023	29.328	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.030	-0.009	29.886	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.045	-0.028	27.539	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.068	-0.047	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.033	0.040	24.393	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.882	0.936	20.064	0.353	0.353	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.022	-0.049	25.637	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.821	-0.898	24.354	-0.217	-0.217	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.062	-0.039	27.703	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.019	0.011	30.344	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.017	-0.010	32.816	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.020	0.008	35.235	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.685	-0.798	38.683	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.004	-0.032	40.645	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.768	-0.843	39.989	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.007	0.000	36.198	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.026	-0.014	40.405	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.860	0.922	43.566	0.048	0.048	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.006	0.013	40.606	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.013	0.007	42.640	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.017	-0.012	37.021	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.047	0.016	40.815	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	GLN	0	0.041	0.009	42.313	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.830	0.911	41.465	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.017	0.019	39.329	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.018	-0.015	40.793	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.002	0.000	43.988	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.003	0.011	37.775	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.013	-0.017	38.360	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.789	-0.866	42.030	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.049	-0.014	43.331	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.026	-0.016	40.576	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.019	-0.018	43.322	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.004	0.003	41.401	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.019	-0.004	41.986	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.002	0.007	44.984	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.843	0.881	48.686	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.002	0.020	50.141	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.904	0.941	53.136	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.917	-0.959	56.222	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.030	0.013	55.409	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.834	0.895	48.190	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.023	-0.041	46.148	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.012	0.014	52.114	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.001	-0.009	54.837	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.042	-0.023	49.656	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.059	-0.017	45.933	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.005	-0.007	45.265	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.017	0.016	38.514	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.823	-0.887	42.136	0.028	0.028	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.031	0.002	37.214	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.027	-0.035	37.874	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.081	-0.037	39.036	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.067	-0.032	34.490	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.046	-0.013	32.709	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.016	0.016	34.001	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.024	-0.016	35.785	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.030	-0.017	36.402	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.963	-0.979	39.900	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.725	-0.833	43.429	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.036	-0.016	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.029	-0.007	41.379	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.047	0.024	36.177	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.013	-0.013	41.840	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.024	-0.007	40.661	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.022	-0.020	44.128	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.912	0.938	46.304	0.022	0.022	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.036	0.019	50.190	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.024	-0.014	52.838	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.038	0.023	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.035	-0.009	48.892	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.069	0.030	45.081	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.032	-0.004	42.264	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.033	0.015	39.129	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.064	0.032	37.894	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.038	0.021	38.122	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.798	0.878	39.035	0.043	0.043	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.871	-0.940	34.448	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.011	-0.006	34.200	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.001	0.002	35.039	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.019	-0.007	32.231	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.002	-0.051	27.196	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	310	PHE	0	0.017	-0.017	30.920	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.036	-0.011	31.388	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.803	0.902	28.254	0.074	0.074	0.000	0.000	0.000	0.000
313	A	313	MET	0	0.002	0.037	25.516	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.046	-0.023	29.046	0.010	0.010	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.038	0.004	31.479	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.049	-0.023	34.227	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.723	-0.823	35.153	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.028	-0.036	37.832	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.009	0.029	35.318	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.887	0.954	37.941	0.035	0.035	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.021	-0.002	33.561	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.876	0.936	37.494	0.068	0.068	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.026	0.006	35.824	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.004	-0.022	35.568	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.942	-0.961	37.106	-0.092	-0.092	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.010	-0.019	34.355	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.026	-0.009	36.979	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	TYR	0	-0.048	-0.032	32.827	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.010	-0.024	28.352	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.015	-0.003	31.012	0.010	0.010	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.005	0.011	30.433	0.009	0.009	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.044	0.003	30.482	0.004	0.004	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.827	0.906	31.221	0.097	0.097	0.000	0.000	0.000	0.000
334	A	334	THR	0	0.009	-0.009	33.348	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.023	-0.029	36.120	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.016	-0.012	37.921	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	PRO	0	-0.016	-0.020	41.667	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.855	-0.928	44.156	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.031	-0.015	40.742	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.859	-0.903	34.862	-0.057	-0.057	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.024	-0.010	37.642	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.014	0.001	28.165	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.020	-0.038	31.756	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.040	-0.012	27.195	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.845	0.905	27.069	0.009	0.009	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.029	0.008	24.202	0.007	0.007	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.898	-0.938	21.373	0.091	0.091	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.820	-0.898	17.723	0.032	0.032	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.015	0.013	22.066	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.012	0.000	18.174	0.008	0.008	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.015	0.015	22.782	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.005	0.008	22.898	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.018	-0.004	25.584	0.005	0.005	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.782	-0.894	28.106	-0.094	-0.094	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.031	-0.024	28.464	0.009	0.009	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.748	0.852	30.866	0.090	0.090	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.035	-0.016	34.450	0.010	0.010	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.014	-0.009	30.125	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	359	HIS	0	0.059	0.039	32.814	0.009	0.009	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.021	0.009	31.837	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	GLN	0	0.021	-0.009	24.415	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.015	0.004	29.861	0.006	0.006	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.001	0.028	32.210	0.006	0.006	0.000	0.000	0.000	0.000
364	A	364	VAL	0	0.029	0.005	29.570	0.005	0.005	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.802	0.903	23.729	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.036	0.015	30.819	0.008	0.008	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.031	-0.001	34.443	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.021	-0.004	28.973	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.008	0.000	32.314	0.006	0.006	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.033	-0.020	33.623	0.004	0.004	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.005	0.012	35.863	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.008	0.006	35.757	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	TYR	0	-0.011	-0.013	30.881	0.008	0.008	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.017	-0.005	30.139	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	ALA	0	-0.028	-0.018	26.092	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.069	0.021	25.260	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.006	0.012	26.452	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.868	-0.937	23.472	0.052	0.052	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.825	0.912	18.008	-0.089	-0.089	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.014	0.026	23.191	-0.022	-0.022	0.000	0.000	0.000	0.000
381	A	381	HIS	0	-0.040	-0.030	19.548	0.003	0.003	0.000	0.000	0.000	0.000
382	A	382	HIS	0	-0.011	-0.006	23.479	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.021	-0.013	19.093	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.010	0.004	22.877	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.057	-0.031	24.537	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.746	-0.827	26.282	-0.082	-0.082	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.039	-0.040	28.838	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.004	0.003	28.920	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.068	-0.026	31.607	0.009	0.009	0.000	0.000	0.000	0.000
390	A	390	LEU	0	0.018	0.006	33.441	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.819	-0.918	35.534	-0.126	-0.126	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.008	0.005	36.413	0.008	0.008	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.839	0.914	37.797	0.096	0.096	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.112	0.051	36.531	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.001	0.012	37.272	0.004	0.004	0.000	0.000	0.000	0.000
396	A	396	SER	0	0.034	0.010	39.326	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.043	-0.018	41.540	0.007	0.007	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.935	0.969	44.629	0.058	0.058	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.921	0.970	46.223	0.082	0.082	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.041	0.015	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.007	0.003	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.040	-0.024	40.480	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.001	-0.004	38.728	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	SER	0	-0.004	-0.036	38.490	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.004	-0.016	32.440	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.725	-0.821	35.134	-0.142	-0.142	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.791	-0.861	37.382	-0.110	-0.110	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.041	-0.018	32.975	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.037	0.011	31.081	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.863	-0.895	34.497	-0.130	-0.130	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.754	-0.842	37.655	-0.127	-0.127	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.017	-0.015	32.389	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.013	-0.026	34.231	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.776	0.863	35.124	0.125	0.125	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.830	0.890	35.829	0.139	0.139	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.008	0.002	32.482	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.793	0.859	34.158	0.150	0.150	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.007	0.001	36.941	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.005	0.000	32.445	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.021	-0.012	32.788	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.851	-0.923	35.115	-0.146	-0.146	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.958	-0.971	36.303	-0.155	-0.155	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.835	0.914	31.823	0.197	0.197	0.000	0.000	0.000	0.000
424	A	424	ASN	0	-0.024	-0.001	33.390	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	425	PRO	0	0.101	0.064	35.995	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	ASP	-1	-0.935	-0.961	37.433	-0.166	-0.166	0.000	0.000	0.000	0.000
427	A	427	HIS	0	-0.050	-0.023	31.559	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.012	0.008	34.969	0.007	0.007	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.835	-0.914	34.656	-0.182	-0.182	0.000	0.000	0.000	0.000
430	A	430	LYS	1	0.775	0.862	34.549	0.149	0.149	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.836	-0.885	35.630	-0.158	-0.158	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.768	-0.854	29.951	-0.258	-0.258	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.023	-0.005	30.690	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	434	ALA	0	0.013	0.009	30.809	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.850	0.887	28.757	0.245	0.245	0.000	0.000	0.000	0.000
436	A	436	MET	0	-0.033	-0.019	26.953	-0.019	-0.019	0.000	0.000	0.000	0.000
437	A	437	VAL	0	0.027	0.033	26.842	-0.021	-0.021	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.002	0.006	28.044	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	439	LEU	0	-0.037	-0.009	25.715	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.044	0.014	24.003	-0.014	-0.014	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.016	-0.011	24.286	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	442	ILE	0	-0.030	-0.019	26.272	0.001	0.001	0.000	0.000	0.000	0.000
443	A	443	ARG	1	0.779	0.891	21.082	0.354	0.354	0.000	0.000	0.000	0.000
444	A	444	PHE	0	0.057	0.030	17.622	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	445	SER	0	-0.033	-0.006	22.195	0.007	0.007	0.000	0.000	0.000	0.000
446	A	446	MET	0	-0.046	-0.032	24.313	0.017	0.017	0.000	0.000	0.000	0.000
447	A	447	VAL	0	-0.022	-0.014	18.162	0.011	0.011	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.866	0.933	19.137	0.227	0.227	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.034	-0.008	20.160	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	GLU	-1	-0.771	-0.874	19.927	-0.154	-0.154	0.000	0.000	0.000	0.000
451	A	451	PRO	0	0.041	0.034	19.924	0.017	0.017	0.000	0.000	0.000	0.000
452	A	452	LYN	0	0.033	0.013	20.711	0.012	0.012	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.795	0.887	22.810	0.144	0.144	0.000	0.000	0.000	0.000
454	A	454	GLN	0	-0.006	0.005	26.554	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	455	ILE	0	0.015	0.015	24.976	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.829	-0.904	29.134	-0.115	-0.115	0.000	0.000	0.000	0.000
457	A	457	PHE	0	0.016	0.005	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	458	ARG	1	0.842	0.909	31.499	0.136	0.136	0.000	0.000	0.000	0.000
459	A	459	TYR	0	0.009	-0.002	31.940	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	460	GLN	0	-0.012	-0.018	32.491	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.909	-0.938	27.999	-0.197	-0.197	0.000	0.000	0.000	0.000
462	A	462	ALA	0	0.003	-0.014	27.784	-0.014	-0.014	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.002	-0.018	27.660	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	464	SER	0	-0.011	0.006	29.023	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	465	PHE	0	-0.009	-0.012	26.794	-0.021	-0.021	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.846	-0.917	26.584	-0.222	-0.222	0.000	0.000	0.000	0.000
467	A	467	GLY	0	0.031	0.024	25.851	0.011	0.011	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.891	-0.949	21.894	-0.298	-0.298	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.060	-0.037	23.121	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.066	0.027	21.588	-0.030	-0.030	0.000	0.000	0.000	0.000
471	A	471	PRO	0	0.015	0.000	22.437	-0.027	-0.027	0.000	0.000	0.000	0.000
472	A	472	TYR	0	-0.002	0.018	20.281	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	473	VAL	0	0.017	0.009	17.022	-0.013	-0.013	0.000	0.000	0.000	0.000
474	A	474	GLN	0	-0.071	-0.053	20.072	-0.014	-0.014	0.000	0.000	0.000	0.000
475	A	475	TYR	0	0.030	0.002	22.334	-0.006	-0.006	0.000	0.000	0.000	0.000
476	A	476	ALA	0	-0.037	-0.012	19.474	0.006	0.006	0.000	0.000	0.000	0.000
477	A	477	HIS	0	-0.006	-0.011	18.252	0.028	0.028	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.031	0.015	20.433	0.005	0.005	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.790	0.903	24.024	0.318	0.318	0.000	0.000	0.000	0.000
480	A	480	ALA	0	0.040	0.027	19.951	0.019	0.019	0.000	0.000	0.000	0.000
481	A	481	HIS	0	-0.023	-0.033	22.021	0.010	0.010	0.000	0.000	0.000	0.000
482	A	482	SER	0	-0.062	-0.042	22.972	0.033	0.033	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.049	-0.030	23.202	0.029	0.029	0.000	0.000	0.000	0.000
484	A	484	LEU	0	0.032	0.009	19.990	0.017	0.017	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.820	0.901	24.549	0.335	0.335	0.000	0.000	0.000	0.000
486	A	486	LYS	1	0.865	0.940	27.595	0.275	0.275	0.000	0.000	0.000	0.000
487	A	487	ALA	0	-0.042	-0.010	25.835	0.017	0.017	0.000	0.000	0.000	0.000
488	A	488	GLY	0	0.007	0.017	27.915	0.018	0.018	0.000	0.000	0.000	0.000
489	A	489	GLU	-1	-0.912	-0.964	24.394	-0.331	-0.331	0.000	0.000	0.000	0.000
490	A	490	TRP	0	-0.065	-0.047	19.185	0.015	0.015	0.000	0.000	0.000	0.000
491	A	491	GLY	0	0.029	0.018	23.645	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	492	ALA	0	-0.001	-0.019	20.098	-0.029	-0.029	0.000	0.000	0.000	0.000
493	A	493	PRO	0	-0.035	-0.014	16.888	0.024	0.024	0.000	0.000	0.000	0.000
494	A	494	ASP	-1	-0.776	-0.836	19.338	-0.152	-0.152	0.000	0.000	0.000	0.000
495	A	495	LEU	0	-0.047	-0.041	14.493	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	SER	0	-0.099	-0.066	18.484	0.018	0.018	0.000	0.000	0.000	0.000
497	A	497	GLN	0	-0.055	-0.051	21.517	0.016	0.016	0.000	0.000	0.000	0.000
498	A	498	ALA	0	-0.033	-0.009	18.684	-0.010	-0.010	0.000	0.000	0.000	0.000
499	A	499	THR	0	-0.029	-0.040	20.692	0.030	0.030	0.000	0.000	0.000	0.000
500	A	500	PRO	0	0.015	-0.024	20.427	-0.021	-0.021	0.000	0.000	0.000	0.000
501	A	501	TYR	0	-0.045	-0.040	19.357	-0.019	-0.019	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.703	-0.786	17.632	-0.311	-0.311	0.000	0.000	0.000	0.000
503	A	503	ARG	1	0.794	0.868	15.191	-0.059	-0.059	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.010	-0.001	14.478	-0.024	-0.024	0.000	0.000	0.000	0.000
505	A	505	LEU	0	0.048	0.020	13.919	-0.040	-0.040	0.000	0.000	0.000	0.000
506	A	506	ALA	0	0.001	-0.004	12.039	-0.119	-0.119	0.000	0.000	0.000	0.000
507	A	507	LEU	0	-0.018	-0.014	9.428	-0.144	-0.144	0.000	0.000	0.000	0.000
508	A	508	ASP	-1	-0.770	-0.843	9.050	-0.518	-0.518	0.000	0.000	0.000	0.000
509	A	509	LEU	0	-0.001	0.016	8.990	-0.147	-0.147	0.000	0.000	0.000	0.000
510	A	510	LEU	0	-0.046	-0.009	5.661	-0.516	-0.516	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.772	-0.846	3.699	-1.523	-1.180	0.005	-0.107	-0.241	-0.001
512	A	512	PHE	0	-0.003	0.006	5.169	-0.411	-0.328	-0.001	-0.006	-0.075	0.000
513	A	513	GLU	-1	-0.749	-0.874	2.422	-11.954	-9.759	3.534	-1.940	-3.789	-0.020
514	A	514	GLU	-1	-0.791	-0.863	2.271	-4.414	-2.791	3.979	-1.797	-3.804	-0.024
515	A	515	ALA	0	0.016	0.008	3.360	1.604	1.104	0.125	0.648	-0.273	-0.001
516	A	516	VAL	0	-0.023	-0.012	6.218	0.441	0.441	0.000	0.000	0.000	0.000
517	A	517	LEU	0	-0.030	-0.007	2.623	0.020	0.619	0.196	-0.132	-0.662	-0.001
518	A	518	GLU	-1	-0.867	-0.939	6.166	0.205	0.205	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.035	-0.006	8.222	0.203	0.203	0.000	0.000	0.000	0.000
520	A	520	ALA	0	-0.006	-0.011	9.600	0.139	0.139	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.876	-0.910	7.835	0.274	0.274	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.864	-0.942	11.460	0.090	0.090	0.000	0.000	0.000	0.000
523	A	523	ARG	1	0.784	0.901	13.534	0.111	0.111	0.000	0.000	0.000	0.000
524	A	524	THR	0	0.003	0.006	13.250	0.048	0.048	0.000	0.000	0.000	0.000
525	A	525	PRO	0	0.022	-0.004	13.801	-0.068	-0.068	0.000	0.000	0.000	0.000
526	A	526	HIS	0	0.064	0.028	14.611	-0.072	-0.072	0.000	0.000	0.000	0.000
527	A	527	VAL	0	-0.008	0.006	10.143	0.002	0.002	0.000	0.000	0.000	0.000
528	A	528	LEU	0	0.005	0.003	10.114	-0.076	-0.076	0.000	0.000	0.000	0.000
529	A	529	ALA	0	-0.004	-0.002	12.004	-0.014	-0.014	0.000	0.000	0.000	0.000
530	A	530	GLN	0	-0.031	-0.030	14.464	0.041	0.041	0.000	0.000	0.000	0.000
531	A	531	TYR	0	0.011	-0.011	8.892	-0.110	-0.110	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.030	-0.015	12.107	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.025	0.003	14.183	0.042	0.042	0.000	0.000	0.000	0.000
534	A	534	ASP	-1	-0.853	-0.917	13.126	-0.457	-0.457	0.000	0.000	0.000	0.000
535	A	535	LEU	0	-0.024	-0.013	11.069	0.054	0.054	0.000	0.000	0.000	0.000
536	A	536	ALA	0	0.023	0.012	14.011	0.041	0.041	0.000	0.000	0.000	0.000
537	A	537	ALA	0	-0.024	-0.006	17.547	0.049	0.049	0.000	0.000	0.000	0.000
538	A	538	SER	0	-0.052	-0.048	15.264	0.044	0.044	0.000	0.000	0.000	0.000
539	A	539	TRP	0	0.024	0.004	17.116	0.030	0.030	0.000	0.000	0.000	0.000
540	A	540	ASN	0	-0.003	-0.002	18.514	0.051	0.051	0.000	0.000	0.000	0.000
541	A	541	ALA	0	-0.010	-0.004	20.690	0.031	0.031	0.000	0.000	0.000	0.000
542	A	542	TYR	0	-0.031	-0.040	19.258	0.013	0.013	0.000	0.000	0.000	0.000
543	A	543	TYR	0	-0.013	-0.009	21.370	0.022	0.022	0.000	0.000	0.000	0.000
544	A	544	ASN	0	-0.004	-0.018	23.855	0.011	0.011	0.000	0.000	0.000	0.000
545	A	545	ALA	0	0.015	0.036	24.505	0.022	0.022	0.000	0.000	0.000	0.000
546	A	546	ARG	1	0.865	0.920	26.538	0.143	0.143	0.000	0.000	0.000	0.000
547	A	547	GLU	-1	-0.817	-0.882	28.203	-0.124	-0.124	0.000	0.000	0.000	0.000
548	A	548	ASN	0	-0.044	-0.028	32.111	0.004	0.004	0.000	0.000	0.000	0.000
549	A	549	GLY	0	0.043	0.035	35.554	0.004	0.004	0.000	0.000	0.000	0.000
550	A	550	GLN	0	-0.041	-0.012	33.063	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	551	PRO	0	0.015	-0.018	29.380	0.001	0.001	0.000	0.000	0.000	0.000
552	A	552	ALA	0	0.024	0.020	27.160	0.007	0.007	0.000	0.000	0.000	0.000
553	A	553	THR	0	-0.006	-0.007	23.145	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	554	PRO	0	-0.062	-0.008	25.478	-0.018	-0.018	0.000	0.000	0.000	0.000
555	A	555	VAL	0	0.055	0.016	23.567	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	556	LEU	0	-0.008	-0.012	25.908	0.007	0.007	0.000	0.000	0.000	0.000
557	A	557	THR	0	-0.006	-0.008	28.686	0.005	0.005	0.000	0.000	0.000	0.000
558	A	558	ALA	0	-0.009	0.020	26.545	0.013	0.013	0.000	0.000	0.000	0.000
559	A	559	PRO	0	0.010	0.003	27.908	0.001	0.001	0.000	0.000	0.000	0.000
560	A	560	GLU	-1	-0.903	-0.953	27.111	-0.164	-0.164	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.038	0.024	23.771	0.012	0.012	0.000	0.000	0.000	0.000
562	A	562	LEU	0	-0.010	-0.008	22.422	-0.032	-0.032	0.000	0.000	0.000	0.000
563	A	563	ARG	1	0.892	0.953	22.743	0.199	0.199	0.000	0.000	0.000	0.000
564	A	564	GLU	-1	-0.791	-0.899	21.878	-0.268	-0.268	0.000	0.000	0.000	0.000
565	A	565	LEU	0	-0.010	0.016	16.707	-0.055	-0.055	0.000	0.000	0.000	0.000
566	A	566	ARG	1	0.804	0.888	18.231	0.194	0.194	0.000	0.000	0.000	0.000
567	A	567	LEU	0	-0.009	-0.002	19.628	-0.039	-0.039	0.000	0.000	0.000	0.000
568	A	568	SER	0	0.012	-0.010	16.194	-0.042	-0.042	0.000	0.000	0.000	0.000
569	A	569	LEU	0	-0.014	-0.004	13.869	-0.099	-0.099	0.000	0.000	0.000	0.000
570	A	570	VAL	0	0.012	0.002	15.576	-0.077	-0.077	0.000	0.000	0.000	0.000
571	A	571	GLN	0	0.016	0.015	16.759	-0.078	-0.078	0.000	0.000	0.000	0.000
572	A	572	SER	0	-0.040	-0.035	10.707	-0.083	-0.083	0.000	0.000	0.000	0.000
573	A	573	LEU	0	0.037	0.030	12.815	-0.126	-0.126	0.000	0.000	0.000	0.000
574	A	574	GLN	0	-0.009	-0.009	14.535	-0.085	-0.085	0.000	0.000	0.000	0.000
575	A	575	ARG	1	0.952	0.969	13.230	0.811	0.811	0.000	0.000	0.000	0.000
576	A	576	THR	0	-0.033	-0.011	9.754	-0.174	-0.174	0.000	0.000	0.000	0.000
577	A	577	LEU	0	0.003	-0.003	12.196	-0.005	-0.005	0.000	0.000	0.000	0.000
578	A	578	ALA	0	0.003	0.006	14.946	0.035	0.035	0.000	0.000	0.000	0.000
579	A	579	THR	0	-0.014	-0.004	11.526	0.006	0.006	0.000	0.000	0.000	0.000
580	A	580	GLY	0	0.046	0.016	12.798	0.014	0.014	0.000	0.000	0.000	0.000
581	A	581	LEU	0	-0.017	-0.014	13.413	0.071	0.071	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.842	-0.902	17.157	-0.509	-0.509	0.000	0.000	0.000	0.000
583	A	583	LEU	0	-0.046	-0.026	11.238	0.050	0.050	0.000	0.000	0.000	0.000
584	A	584	LEU	0	-0.022	-0.023	15.387	0.052	0.052	0.000	0.000	0.000	0.000
585	A	585	GLY	0	0.005	0.004	17.879	0.058	0.058	0.000	0.000	0.000	0.000
586	A	586	ILE	0	-0.076	-0.016	19.310	0.051	0.051	0.000	0.000	0.000	0.000
587	A	587	PRO	0	0.061	0.028	20.713	-0.040	-0.040	0.000	0.000	0.000	0.000
588	A	588	ALA	0	0.046	0.009	20.119	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	589	PRO	0	0.008	-0.003	22.256	0.008	0.008	0.000	0.000	0.000	0.000
590	A	590	GLU	-1	-0.804	-0.878	24.735	-0.374	-0.374	0.000	0.000	0.000	0.000
591	A	591	VAL	0	-0.036	-0.022	26.377	0.000	0.000	0.000	0.000	0.000	0.000
592	A	592	MET	0	-0.036	0.008	26.296	-0.010	-0.010	0.000	0.000	0.000	0.000

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