FMO DATABASE

FMODB ID: 98162

Calculation Name: 1SMA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SMA

Chain ID: A

ChEMBL ID:

UniProt ID: O69007

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	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	588
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13643877.75401
FMO2-HF: Nuclear repulsion	13404955.114952
FMO2-HF: Total energy	-238922.639058
FMO2-MP2: Total energy	-239623.209347

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.
-27.296	-17.535	25.052	-12.209	-22.602	-0.077

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 : -0.041 / q_NPA : -0.003

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	LYS	1	1.000	0.990	3.839	-0.302	1.209	-0.007	-0.589	-0.915	0.003
4	A	4	GLU	-1	-0.869	-0.926	5.976	0.938	0.938	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.017	0.000	6.085	0.109	0.109	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.032	-0.001	2.399	-0.248	0.174	0.818	-0.231	-1.009	-0.001
7	A	7	HIS	0	-0.014	0.000	6.633	0.092	0.092	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.003	0.008	9.804	0.066	0.066	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.987	0.991	12.287	0.175	0.175	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.001	0.018	15.867	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.002	-0.019	18.473	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.812	-0.908	19.657	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.018	0.018	18.160	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.010	0.006	12.551	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.009	0.001	16.385	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.050	-0.003	18.862	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.023	0.007	22.266	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.084	-0.035	24.552	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.706	-0.850	26.276	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.042	-0.047	28.290	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.930	-0.947	28.207	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.048	-0.043	23.174	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.008	-0.004	20.843	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.005	-0.003	19.457	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.033	-0.009	14.976	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.872	0.921	14.066	0.068	0.068	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.027	0.008	6.963	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.005	0.018	10.102	0.139	0.139	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.066	0.014	5.021	-0.131	-0.131	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.847	0.909	5.398	-1.100	-1.100	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.859	0.928	6.969	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.022	0.022	7.837	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.832	-0.919	2.720	0.145	1.430	0.338	-0.688	-0.935	-0.002
34	A	34	VAL	0	-0.030	-0.034	2.601	-2.531	-3.652	7.983	-2.367	-4.496	-0.009
35	A	35	ASP	-1	-0.871	-0.923	4.350	-0.082	-0.050	0.006	-0.012	-0.026	0.000
36	A	36	HIS	0	-0.064	-0.037	6.114	-0.529	-0.529	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.053	-0.012	5.968	0.499	0.499	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.838	-0.857	7.227	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.002	-0.016	9.202	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.044	0.002	11.388	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.005	-0.024	12.987	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.147	0.064	16.507	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.709	-0.847	20.059	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.026	-0.002	22.392	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.081	-0.050	23.445	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.948	-0.957	23.714	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.003	-0.003	23.855	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.054	-0.023	25.756	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.904	-0.943	26.068	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.060	-0.030	27.029	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.003	0.004	22.211	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.079	-0.048	15.993	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.007	-0.021	20.248	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.013	-0.016	14.922	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.010	0.005	17.695	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.051	-0.050	12.501	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.001	0.016	14.511	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.029	0.016	12.606	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.029	0.015	9.518	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.892	0.944	12.189	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.914	10.269	-0.293	-0.293	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.054	-0.031	13.879	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.021	-0.012	15.459	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.004	-0.002	13.424	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.813	-0.836	14.929	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.150	0.084	15.630	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.096	-0.055	12.346	0.040	0.040	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.056	-0.043	9.791	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.736	-0.873	9.052	0.306	0.306	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.087	-0.064	10.856	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.034	0.015	8.072	0.050	0.050	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.062	-0.037	12.445	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.035	0.017	14.199	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.859	-0.906	16.002	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.026	0.006	18.370	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.842	0.905	20.612	0.039	0.039	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.036	0.004	22.434	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.078	0.042	23.974	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.027	-0.038	26.818	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.890	0.950	26.962	0.061	0.061	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.887	0.954	25.105	0.094	0.094	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.027	-0.019	18.656	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.893	0.950	18.378	0.214	0.214	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.062	-0.070	13.542	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.053	0.027	11.444	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.022	-0.010	7.431	0.075	0.075	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.001	-0.010	6.054	-0.267	-0.267	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	0.013	2.316	-0.919	-0.309	2.293	-0.548	-2.354	0.003
89	A	89	ARG	1	0.818	0.866	2.561	-4.453	-2.375	1.135	-1.479	-1.734	-0.020
90	A	90	ALA	0	0.028	0.028	2.752	-0.353	-0.485	3.631	-1.031	-2.468	-0.004
91	A	91	GLY	0	0.049	0.036	4.367	-1.210	-1.250	0.005	0.151	-0.115	0.000
92	A	92	GLY	0	-0.053	-0.031	7.577	0.066	0.066	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.932	-0.969	2.559	-18.278	-13.200	4.205	-4.356	-4.927	-0.051
94	A	94	LYS	1	0.826	0.882	4.746	1.286	1.646	0.001	-0.040	-0.320	0.000
95	A	95	LEU	0	-0.039	-0.014	2.143	-0.362	-0.926	4.646	-1.006	-3.075	0.004
96	A	96	VAL	0	0.002	-0.005	4.222	0.143	0.277	-0.001	-0.005	-0.129	0.000
97	A	97	TYR	0	-0.002	0.006	5.620	0.097	0.097	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.005	-0.017	7.184	0.212	0.212	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.880	-0.936	11.007	-0.292	-0.292	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.808	0.901	14.047	0.301	0.301	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.006	0.013	11.236	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.039	-0.017	4.630	-0.226	-0.118	-0.001	-0.008	-0.099	0.000
103	A	103	TYR	0	0.047	0.023	7.927	0.136	0.136	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.002	0.003	7.825	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.824	-0.909	8.871	-0.382	-0.382	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.035	0.014	11.045	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.030	0.011	12.124	0.057	0.057	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.034	0.018	15.338	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.844	-0.894	18.482	-0.248	-0.248	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.799	-0.901	19.701	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.014	18.885	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.092	-0.048	18.671	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.050	-0.041	14.951	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.024	-0.035	12.077	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.039	0.034	10.836	0.038	0.038	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.031	-0.030	16.115	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.032	0.026	19.466	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.034	-0.031	21.771	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.004	-0.015	25.146	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.022	0.026	25.551	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.011	0.005	27.750	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.978	0.969	30.993	0.034	0.034	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.042	-0.027	33.092	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.862	-0.917	30.035	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.106	-0.026	28.438	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.007	0.018	28.817	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.032	-0.038	30.662	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.041	0.034	33.518	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.018	-0.016	35.337	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.821	-0.900	35.965	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.002	0.000	37.897	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.024	0.023	36.677	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.868	0.944	32.392	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.814	-0.873	36.618	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.040	-0.008	39.359	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.035	-0.017	40.023	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.008	-0.007	40.152	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.020	-0.019	43.282	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.044	0.017	43.040	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.007	0.009	46.658	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.058	0.008	50.223	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.046	0.009	51.734	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.750	-0.854	55.182	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.741	0.882	54.239	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.045	0.028	52.906	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.026	0.018	56.071	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.020	0.010	59.501	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.045	0.020	62.800	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.021	-0.036	64.703	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.019	0.001	67.370	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.006	0.037	67.171	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.007	0.025	64.706	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.046	-0.027	63.515	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.002	0.000	66.468	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.885	0.923	63.831	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.003	-0.010	64.995	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.044	0.048	65.046	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.906	0.931	60.122	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.023	-0.027	59.585	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.066	0.041	61.150	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.026	0.029	62.289	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.043	-0.033	58.771	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.830	-0.904	54.096	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.918	-0.953	56.744	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.079	-0.033	57.143	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.025	-0.011	53.743	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.042	0.025	56.080	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.010	-0.011	55.237	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.018	0.009	57.069	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.044	-0.039	59.383	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.047	-0.028	58.664	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.004	-0.014	61.891	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.045	-0.018	59.299	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.744	-0.869	59.853	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.028	-0.016	55.993	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.038	-0.015	59.281	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.065	0.032	59.796	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.068	-0.050	54.466	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.046	-0.018	57.325	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.862	-0.913	59.552	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	HIS	1	0.743	0.884	57.381	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.069	0.026	54.139	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.818	-0.913	55.258	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.079	-0.050	52.051	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.018	0.007	50.639	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.004	-0.002	51.127	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.842	-0.874	52.655	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.024	-0.011	47.386	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.035	0.007	47.731	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.076	-0.031	45.858	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.028	0.000	44.634	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.030	0.011	45.795	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.020	0.003	46.358	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.036	-0.039	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.050	-0.031	46.587	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	0.000	48.549	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.059	0.003	49.034	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.035	-0.009	51.671	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.049	-0.018	51.267	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.767	0.837	56.401	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.007	-0.007	56.761	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.002	0.034	58.811	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.038	0.006	55.193	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.050	-0.025	54.302	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.032	0.000	51.689	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.791	0.923	53.747	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.059	-0.002	47.026	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.873	-0.933	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.069	-0.031	52.103	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.073	0.020	54.999	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.847	-0.939	57.627	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.011	-0.001	51.090	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.008	-0.001	55.518	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.837	-0.879	58.096	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.004	0.015	58.057	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.736	-0.883	58.954	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.045	0.028	60.817	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.801	0.906	62.154	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.019	-0.010	56.003	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.064	0.032	60.997	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.802	-0.886	63.089	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.995	0.976	60.887	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.805	-0.874	61.421	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.010	-0.008	61.198	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.011	-0.011	55.005	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.814	0.881	58.080	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.082	-0.028	59.446	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.019	0.008	54.661	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.027	0.022	53.179	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.937	0.991	55.393	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.823	0.877	57.056	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.040	-0.010	52.331	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.031	-0.019	50.638	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.867	-0.917	53.341	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.819	0.890	53.858	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.004	0.018	50.400	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.103	-0.053	48.666	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.898	0.955	44.796	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.027	0.009	47.818	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.045	0.003	41.501	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.040	0.016	47.010	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.737	-0.853	45.958	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.005	0.004	46.016	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.037	-0.008	45.951	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.027	-0.013	45.637	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.020	0.008	43.943	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.033	0.009	45.856	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	CYS	0	-0.040	-0.008	49.431	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.149	0.074	53.015	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.117	-0.054	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.897	-0.969	58.660	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.020	-0.004	55.447	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.042	0.017	58.948	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.011	-0.006	57.682	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.072	0.030	56.685	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.005	0.000	59.087	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.908	-0.964	62.243	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.076	-0.026	58.651	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.003	-0.003	61.665	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.794	0.913	64.640	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.020	-0.024	65.364	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.039	0.042	63.157	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.029	0.016	61.915	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.008	-0.004	62.946	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.006	0.001	61.482	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.890	0.930	61.642	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.004	-0.005	58.394	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.916	0.973	57.303	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.892	-0.961	53.811	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.010	-0.002	52.880	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.012	-0.009	51.924	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.007	-0.005	45.396	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.031	-0.030	51.017	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.831	0.936	48.782	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.878	-0.936	53.184	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.029	-0.014	56.693	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.117	-0.049	59.776	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.005	0.005	58.431	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.037	0.025	59.111	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.037	56.669	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.926	-0.957	57.838	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.037	0.014	55.264	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.918	0.945	47.597	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.006	0.030	52.381	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.021	-0.003	53.070	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.029	-0.030	52.311	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.800	-0.894	47.217	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.037	-0.018	48.464	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.014	0.017	43.584	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.023	0.031	45.184	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.027	-0.027	45.293	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.015	-0.002	49.572	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.100	0.044	51.891	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.084	-0.030	54.917	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	MET	0	0.019	-0.009	49.378	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.052	-0.007	51.096	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.811	0.883	42.933	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.012	-0.013	48.673	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.002	0.003	47.866	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.020	-0.028	44.069	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.015	-0.003	44.994	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.010	0.009	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.009	-0.004	50.231	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.853	-0.915	51.413	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.010	0.017	49.914	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.829	0.903	44.446	0.023	0.023	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.888	0.925	49.307	0.014	0.014	0.000	0.000	0.000	0.000
308	A	308	TYR	0	0.008	0.009	51.982	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.029	0.010	48.078	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.004	0.007	45.695	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.930	-0.950	49.506	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.075	-0.034	51.561	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.040	-0.032	47.322	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	THR	0	0.038	0.011	49.384	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.045	0.029	51.133	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	TRP	0	-0.046	-0.025	52.030	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.008	0.005	47.375	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.809	0.897	51.619	0.010	0.010	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.896	-0.947	54.628	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.069	-0.045	54.690	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.828	-0.893	51.877	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.021	0.022	48.936	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.784	-0.890	46.177	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.016	-0.003	44.296	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	TRP	0	-0.093	-0.054	43.456	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.785	0.877	41.563	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.036	-0.008	39.848	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.786	-0.916	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.006	0.001	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.028	0.013	38.300	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.040	-0.027	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.841	-0.888	37.064	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.002	0.017	39.412	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.849	-0.911	38.805	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	335	HIS	0	0.017	-0.006	32.479	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.100	-0.042	37.238	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.038	0.013	39.795	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.059	0.021	37.809	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.858	0.929	32.992	0.043	0.043	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.804	-0.885	39.210	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.008	-0.007	41.649	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.861	0.922	36.147	0.030	0.030	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.033	-0.019	40.255	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.019	0.021	42.878	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.031	-0.003	43.311	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.757	0.875	38.965	0.020	0.020	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.009	0.002	43.525	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.095	-0.032	46.171	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.798	0.886	47.035	0.009	0.009	0.000	0.000	0.000	0.000
350	A	350	PRO	0	0.002	-0.003	42.848	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.864	-0.942	42.136	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.003	0.015	43.222	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.030	-0.026	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.012	-0.006	38.771	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.015	0.013	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.064	0.019	37.011	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.849	-0.918	36.754	0.003	0.003	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.023	-0.018	32.596	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	TRP	0	-0.071	-0.039	33.585	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	HIS	0	-0.032	-0.023	30.056	0.005	0.005	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.859	-0.931	25.204	-0.034	-0.034	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.056	0.014	27.954	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	MET	0	0.041	0.024	23.387	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.084	-0.045	26.919	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	TRP	0	0.027	0.011	29.157	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.052	-0.003	28.584	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.890	0.929	24.923	0.064	0.064	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.019	0.015	29.112	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.810	-0.876	31.957	-0.042	-0.042	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.099	-0.074	32.581	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	PHE	0	0.017	0.000	34.386	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.781	-0.864	34.181	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.003	-0.016	32.822	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.039	0.007	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.050	-0.013	34.667	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	ASN	0	-0.001	-0.018	29.340	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.110	0.062	32.972	0.003	0.003	0.000	0.000	0.000	0.000
378	A	378	PRO	0	-0.014	-0.006	27.864	0.004	0.004	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.001	0.018	28.344	0.005	0.005	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.027	0.014	29.849	0.004	0.004	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.972	-0.975	30.546	0.037	0.037	0.000	0.000	0.000	0.000
382	A	382	ALA	0	0.016	-0.003	27.663	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.018	0.002	29.550	0.004	0.004	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.022	-0.025	32.157	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.843	0.907	29.329	-0.053	-0.053	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.014	0.024	29.898	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	PHE	0	0.038	0.009	31.906	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.034	-0.019	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.890	0.956	34.356	-0.039	-0.039	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.809	-0.867	33.680	0.049	0.049	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.875	-0.931	31.001	0.057	0.057	0.000	0.000	0.000	0.000
392	A	392	MET	0	-0.083	-0.004	26.772	0.004	0.004	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.028	-0.017	25.120	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.019	0.001	26.885	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.074	0.022	21.315	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.848	-0.887	21.953	0.100	0.100	0.000	0.000	0.000	0.000
397	A	397	PHE	0	-0.026	-0.020	23.348	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.046	0.014	22.519	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.866	-0.925	18.891	0.111	0.111	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.891	0.930	20.500	-0.051	-0.051	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.019	0.003	22.619	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	402	MET	0	-0.006	0.006	18.638	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.094	-0.049	17.819	-0.012	-0.012	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.011	-0.003	19.999	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.012	0.022	22.461	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	406	HIS	1	0.793	0.887	17.181	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	407	SER	0	-0.009	0.016	19.446	-0.013	-0.013	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.037	0.005	20.886	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	409	PRO	0	-0.001	0.002	22.113	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.877	0.907	22.883	0.008	0.008	0.000	0.000	0.000	0.000
411	A	411	GLN	0	-0.015	-0.016	24.808	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	VAL	0	-0.033	-0.005	26.667	0.003	0.003	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.011	-0.010	23.749	0.004	0.004	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.881	-0.926	27.506	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.001	-0.005	30.396	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.000	0.009	30.435	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	PHE	0	0.065	0.028	32.561	0.003	0.003	0.000	0.000	0.000	0.000
418	A	418	ASN	0	0.000	-0.007	31.332	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	LEU	0	0.003	0.023	34.749	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.006	-0.019	35.080	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.031	0.012	37.699	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.044	-0.033	40.553	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	423	HIS	1	0.786	0.893	43.343	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	ASP	-1	-0.789	-0.904	42.653	0.007	0.007	0.000	0.000	0.000	0.000
425	A	425	THR	0	0.011	0.003	39.518	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	PRO	0	-0.055	-0.029	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.719	0.893	43.123	-0.014	-0.014	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.090	0.044	39.353	0.002	0.002	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.022	0.018	42.690	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	THR	0	-0.010	-0.007	45.277	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	VAL	0	-0.032	-0.022	39.585	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	CYS	0	-0.035	-0.007	41.079	0.003	0.003	0.000	0.000	0.000	0.000
433	A	433	GLY	0	0.026	0.017	42.338	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.035	-0.019	45.079	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ASP	-1	-0.747	-0.841	43.741	0.033	0.033	0.000	0.000	0.000	0.000
436	A	436	VAL	0	-0.026	-0.027	44.093	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.849	0.887	43.066	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.871	0.938	39.080	-0.041	-0.041	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.009	0.006	39.802	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	LYS	1	0.804	0.885	41.215	-0.026	-0.026	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.031	0.035	36.432	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.022	-0.009	35.578	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.007	-0.014	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	444	LEU	0	0.017	0.012	36.119	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	PHE	0	0.044	0.030	29.170	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.057	0.015	33.920	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.035	-0.005	35.143	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.016	-0.009	32.367	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	PHE	0	-0.032	-0.016	26.533	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.019	-0.008	29.508	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	GLY	0	-0.011	0.012	31.397	0.000	0.000	0.000	0.000	0.000	0.000
452	A	452	SER	0	-0.028	-0.042	33.156	0.001	0.001	0.000	0.000	0.000	0.000
453	A	453	PRO	0	-0.012	-0.007	36.180	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	CYS	0	-0.049	-0.016	37.821	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	455	ILE	0	-0.005	-0.007	40.693	0.002	0.002	0.000	0.000	0.000	0.000
456	A	456	TYR	0	-0.016	-0.022	43.298	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	457	TYR	0	0.015	-0.043	45.307	0.001	0.001	0.000	0.000	0.000	0.000
458	A	458	GLY	0	0.080	0.010	48.847	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.837	-0.941	44.762	0.018	0.018	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.760	-0.836	46.532	0.013	0.013	0.000	0.000	0.000	0.000
461	A	461	ILE	0	-0.016	0.001	47.641	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	GLY	0	-0.012	-0.011	48.904	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	MET	0	-0.061	0.027	49.682	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	THR	0	0.011	-0.017	49.047	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.001	-0.013	48.858	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.095	0.064	46.465	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	ASN	0	0.022	-0.019	44.020	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.796	-0.866	46.396	0.010	0.010	0.000	0.000	0.000	0.000
469	A	469	PRO	0	0.024	0.014	48.365	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.870	-0.949	50.186	0.017	0.017	0.000	0.000	0.000	0.000
471	A	471	CYS	0	-0.060	0.001	46.503	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ARG	1	0.762	0.888	48.093	-0.009	-0.009	0.000	0.000	0.000	0.000
473	A	473	LYS	1	0.847	0.907	51.637	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	474	CYS	0	-0.040	-0.023	54.092	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	MET	0	-0.008	0.030	52.059	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.013	-0.009	55.048	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	TRP	0	-0.024	-0.042	55.377	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.826	-0.918	59.005	0.011	0.011	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.020	-0.025	59.100	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	GLU	-1	-0.962	-0.966	59.251	0.013	0.013	0.000	0.000	0.000	0.000
481	A	481	LYS	1	0.894	0.956	56.979	-0.014	-0.014	0.000	0.000	0.000	0.000
482	A	482	GLN	0	-0.054	-0.024	54.892	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.037	0.016	50.965	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LYS	1	0.970	0.961	51.936	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.820	-0.879	49.190	0.023	0.023	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.051	-0.026	44.968	0.001	0.001	0.000	0.000	0.000	0.000
487	A	487	TYR	0	-0.026	-0.022	47.585	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	GLU	-1	-0.865	-0.937	48.955	0.013	0.013	0.000	0.000	0.000	0.000
489	A	489	HIS	0	-0.049	-0.030	41.511	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.009	-0.009	43.863	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.836	0.921	44.848	-0.011	-0.011	0.000	0.000	0.000	0.000
492	A	492	GLN	0	-0.010	-0.006	45.424	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	493	LEU	0	-0.014	0.011	40.185	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.003	0.005	41.548	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	495	ALA	0	-0.025	-0.005	43.209	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	LEU	0	0.010	0.000	40.490	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	497	ARG	1	0.869	0.917	34.930	-0.013	-0.013	0.000	0.000	0.000	0.000
498	A	498	LYS	1	0.846	0.923	39.877	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	499	GLN	0	-0.078	-0.032	42.241	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	TYR	0	0.010	0.018	37.377	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	ARG	1	0.878	0.921	32.282	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	502	ALA	0	0.005	0.007	31.885	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	503	LEU	0	-0.004	0.005	32.178	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	ARG	1	0.792	0.896	33.840	-0.006	-0.006	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.748	0.803	31.937	0.003	0.003	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.059	0.045	29.682	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	507	ASP	-1	-0.896	-0.912	24.360	0.010	0.010	0.000	0.000	0.000	0.000
508	A	508	VAL	0	-0.017	-0.012	23.705	0.003	0.003	0.000	0.000	0.000	0.000
509	A	509	ALA	0	0.029	-0.003	22.539	0.001	0.001	0.000	0.000	0.000	0.000
510	A	510	PHE	0	-0.017	-0.021	22.099	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	511	LEU	0	-0.029	-0.003	21.973	0.007	0.007	0.000	0.000	0.000	0.000
512	A	512	THR	0	0.002	0.011	21.643	-0.008	-0.008	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.001	-0.004	22.054	0.008	0.008	0.000	0.000	0.000	0.000
514	A	514	ASP	-1	-0.918	-0.966	19.174	0.164	0.164	0.000	0.000	0.000	0.000
515	A	515	ASP	-1	-0.943	-0.961	22.738	0.118	0.118	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.884	-0.940	25.910	0.073	0.073	0.000	0.000	0.000	0.000
517	A	517	VAL	0	-0.029	-0.025	27.253	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	518	ASN	0	-0.005	-0.011	28.358	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	HIS	0	0.006	0.004	28.928	-0.007	-0.007	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.028	-0.007	27.056	0.004	0.004	0.000	0.000	0.000	0.000
521	A	521	VAL	0	0.023	0.005	27.264	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	522	TYR	0	-0.021	-0.015	26.518	0.004	0.004	0.000	0.000	0.000	0.000
523	A	523	ALA	0	0.023	0.008	26.539	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	524	LYS	1	0.725	0.883	27.236	-0.022	-0.022	0.000	0.000	0.000	0.000
525	A	525	THR	0	0.026	0.000	26.926	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	ASP	-1	-0.828	-0.912	29.206	0.003	0.003	0.000	0.000	0.000	0.000
527	A	527	GLY	0	-0.005	0.020	29.114	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	528	ASN	0	-0.047	-0.050	30.172	0.004	0.004	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.836	-0.910	32.730	0.017	0.017	0.000	0.000	0.000	0.000
530	A	530	THR	0	0.032	-0.008	30.075	0.003	0.003	0.000	0.000	0.000	0.000
531	A	531	VAL	0	-0.019	-0.014	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	532	MET	0	0.009	0.013	29.761	0.002	0.002	0.000	0.000	0.000	0.000
533	A	533	ILE	0	-0.033	-0.028	31.151	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	534	ILE	0	0.018	0.016	31.413	0.004	0.004	0.000	0.000	0.000	0.000
535	A	535	ILE	0	0.004	-0.021	32.397	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	536	ASN	0	0.031	0.018	32.831	0.007	0.007	0.000	0.000	0.000	0.000
537	A	537	ARG	1	0.799	0.911	31.698	-0.065	-0.065	0.000	0.000	0.000	0.000
538	A	538	SER	0	0.049	0.025	34.812	0.004	0.004	0.000	0.000	0.000	0.000
539	A	539	ASN	0	-0.046	-0.025	37.183	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	540	GLU	-1	-0.944	-0.992	39.764	0.050	0.050	0.000	0.000	0.000	0.000
541	A	541	ALA	0	-0.054	-0.030	39.367	0.001	0.001	0.000	0.000	0.000	0.000
542	A	542	ALA	0	0.021	0.021	35.488	0.002	0.002	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.919	-0.964	35.538	0.051	0.051	0.000	0.000	0.000	0.000
544	A	544	ILE	0	0.005	0.027	30.571	0.004	0.004	0.000	0.000	0.000	0.000
545	A	545	PRO	0	0.014	0.013	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	546	MET	0	0.006	0.010	29.692	0.001	0.001	0.000	0.000	0.000	0.000
547	A	547	PRO	0	0.030	0.000	25.952	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	548	ILE	0	-0.038	0.001	29.098	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.781	-0.870	28.288	0.047	0.047	0.000	0.000	0.000	0.000
550	A	550	ALA	0	0.071	0.028	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	551	ARG	1	0.797	0.881	27.183	-0.044	-0.044	0.000	0.000	0.000	0.000
552	A	552	GLY	0	0.004	0.023	33.199	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	553	LYS	1	0.846	0.948	35.035	-0.018	-0.018	0.000	0.000	0.000	0.000
554	A	554	TRP	0	-0.080	-0.058	38.828	0.000	0.000	0.000	0.000	0.000	0.000
555	A	555	LEU	0	0.046	0.016	35.239	0.001	0.001	0.000	0.000	0.000	0.000
556	A	556	VAL	0	-0.005	0.001	38.859	0.000	0.000	0.000	0.000	0.000	0.000
557	A	557	ASN	0	0.005	0.001	39.965	0.001	0.001	0.000	0.000	0.000	0.000
558	A	558	LEU	0	0.015	0.006	38.533	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	559	LEU	0	-0.005	-0.017	41.719	0.001	0.001	0.000	0.000	0.000	0.000
560	A	560	THR	0	-0.065	-0.023	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.004	-0.001	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	562	GLU	-1	-0.862	-0.929	43.060	0.029	0.029	0.000	0.000	0.000	0.000
563	A	563	ARG	1	0.890	0.942	43.018	-0.016	-0.016	0.000	0.000	0.000	0.000
564	A	564	PHE	0	-0.017	0.004	38.627	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	565	ALA	0	-0.012	-0.029	40.424	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	566	ALA	0	0.013	0.009	35.188	0.001	0.001	0.000	0.000	0.000	0.000
567	A	567	GLU	-1	-0.982	-0.988	37.172	0.030	0.030	0.000	0.000	0.000	0.000
568	A	568	ALA	0	0.017	0.014	34.884	0.000	0.000	0.000	0.000	0.000	0.000
569	A	569	GLU	-1	-0.939	-0.961	27.356	0.065	0.065	0.000	0.000	0.000	0.000
570	A	570	THR	0	-0.073	-0.062	29.307	0.005	0.005	0.000	0.000	0.000	0.000
571	A	571	LEU	0	-0.010	0.000	31.529	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	572	CYS	0	-0.037	-0.035	34.017	0.002	0.002	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.021	0.026	34.285	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	574	SER	0	0.032	0.016	36.204	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.068	-0.012	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	576	PRO	0	0.019	0.004	39.695	0.001	0.001	0.000	0.000	0.000	0.000
577	A	577	PRO	0	-0.018	-0.022	40.443	0.001	0.001	0.000	0.000	0.000	0.000
578	A	578	TYR	0	-0.017	-0.015	37.730	0.000	0.000	0.000	0.000	0.000	0.000
579	A	579	GLY	0	-0.047	-0.023	39.997	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	580	PHE	0	0.001	-0.026	37.175	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	VAL	0	-0.002	0.005	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	582	LEU	0	-0.008	0.003	36.185	0.002	0.002	0.000	0.000	0.000	0.000
583	A	583	TYR	0	0.007	0.006	35.209	0.000	0.000	0.000	0.000	0.000	0.000
584	A	584	ALA	0	0.002	0.007	35.429	0.001	0.001	0.000	0.000	0.000	0.000
585	A	585	VAL	0	-0.020	0.003	32.366	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	586	GLU	-1	-0.825	-0.897	35.621	0.017	0.017	0.000	0.000	0.000	0.000
587	A	587	SER	0	-0.010	-0.029	34.759	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	TRP	0	0.001	-0.002	36.487	-0.002	-0.002	0.000	0.000	0.000	0.000

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