FMO DATABASE

FMODB ID: 1NZGZ

Calculation Name: 5DJW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DJW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2K6

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	-13504410.318758
FMO2-HF: Nuclear repulsion	13273070.29164
FMO2-HF: Total energy	-231340.027119
FMO2-MP2: Total energy	-232016.126388

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:46:SER)

Summations of interaction energy for fragment #1(A:46:SER)

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.
-3.706	-0.413	-0.001	-1.703	-1.589	0.006

Interaction energy analysis for fragmet #1(A:46:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.005

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	48	THR	0	-0.042	-0.043	3.775	-2.386	0.456	-0.028	-1.533	-1.281	0.006
4	A	49	ASP	-1	-0.946	-0.958	6.827	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	50	GLY	0	0.123	0.084	10.156	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	51	LYS	1	0.842	0.918	12.923	0.266	0.266	0.000	0.000	0.000	0.000
7	A	52	ALA	0	-0.092	-0.044	10.641	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	53	ASN	0	0.006	-0.031	6.346	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	54	ALA	0	0.007	0.027	5.902	0.173	0.173	0.000	0.000	0.000	0.000
10	A	55	SER	0	-0.029	-0.020	3.181	-0.923	-0.553	0.028	-0.160	-0.238	0.000
11	A	56	LEU	0	-0.003	0.009	4.734	0.345	0.426	-0.001	-0.010	-0.070	0.000
12	A	57	THR	0	0.059	0.020	5.502	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	58	VAL	0	0.022	-0.004	7.823	0.033	0.033	0.000	0.000	0.000	0.000
14	A	59	PRO	0	-0.023	0.003	11.586	0.059	0.059	0.000	0.000	0.000	0.000
15	A	60	GLU	-1	-0.840	-0.916	14.183	0.080	0.080	0.000	0.000	0.000	0.000
16	A	61	GLY	0	-0.069	-0.040	16.592	0.001	0.001	0.000	0.000	0.000	0.000
17	A	62	THR	0	-0.035	-0.038	15.973	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	63	SER	0	-0.034	-0.001	18.357	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	64	ILE	0	0.032	0.007	14.648	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	65	TYR	0	-0.001	-0.009	18.711	0.017	0.017	0.000	0.000	0.000	0.000
21	A	66	GLY	0	0.030	0.015	18.705	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	67	GLY	0	0.002	-0.014	19.198	0.013	0.013	0.000	0.000	0.000	0.000
23	A	68	GLY	0	-0.001	-0.019	20.171	0.000	0.000	0.000	0.000	0.000	0.000
24	A	69	GLU	-1	-0.829	-0.911	23.392	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	70	VAL	0	-0.032	-0.019	22.251	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	71	THR	0	0.003	0.012	25.224	0.010	0.010	0.000	0.000	0.000	0.000
27	A	72	GLY	0	0.010	-0.023	26.052	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	73	SER	0	-0.046	-0.021	28.213	0.000	0.000	0.000	0.000	0.000	0.000
29	A	74	LEU	0	-0.111	-0.077	21.180	0.003	0.003	0.000	0.000	0.000	0.000
30	A	75	LEU	0	0.021	0.047	24.161	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	76	ARG	1	0.862	0.921	21.789	0.055	0.055	0.000	0.000	0.000	0.000
32	A	77	ASN	0	-0.007	-0.029	18.238	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	78	GLY	0	0.000	0.006	17.694	0.017	0.017	0.000	0.000	0.000	0.000
34	A	79	LYS	1	0.921	0.967	18.278	0.127	0.127	0.000	0.000	0.000	0.000
35	A	80	THR	0	0.000	0.021	15.606	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	81	ILE	0	-0.047	0.003	17.528	0.027	0.027	0.000	0.000	0.000	0.000
37	A	82	LYS	1	0.898	0.916	17.740	0.173	0.173	0.000	0.000	0.000	0.000
38	A	83	LEU	0	0.021	0.014	16.710	0.010	0.010	0.000	0.000	0.000	0.000
39	A	84	TRP	0	0.034	-0.004	19.980	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	85	ASN	0	-0.091	-0.049	23.168	0.006	0.006	0.000	0.000	0.000	0.000
41	A	86	THR	0	0.064	0.012	26.500	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.685	-0.842	30.203	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	88	SER	0	-0.156	-0.008	28.594	0.001	0.001	0.000	0.000	0.000	0.000
44	A	89	GLY	0	0.014	-0.011	30.583	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	90	ALA	0	0.056	0.009	32.481	0.001	0.001	0.000	0.000	0.000	0.000
46	A	91	TYR	0	-0.059	-0.002	35.135	0.003	0.003	0.000	0.000	0.000	0.000
47	A	92	GLY	0	0.020	-0.041	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	93	VAL	0	0.016	0.028	28.529	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	94	ASP	-1	-0.803	-0.931	29.293	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	95	LYS	1	0.834	0.896	24.212	0.091	0.091	0.000	0.000	0.000	0.000
51	A	96	GLY	0	0.022	0.026	21.983	0.006	0.006	0.000	0.000	0.000	0.000
52	A	97	THR	0	-0.025	-0.010	22.912	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	98	ARG	1	0.875	0.954	22.659	0.158	0.158	0.000	0.000	0.000	0.000
54	A	99	LEU	0	0.047	0.019	24.276	0.013	0.013	0.000	0.000	0.000	0.000
55	A	100	TYR	0	0.002	0.022	26.626	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	101	GLN	0	-0.027	-0.017	26.371	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.005	-0.011	21.384	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	103	HIS	0	-0.002	-0.008	20.851	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	104	PRO	0	-0.004	0.000	15.527	0.001	0.001	0.000	0.000	0.000	0.000
60	A	105	TRP	0	-0.001	-0.026	15.993	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	106	MET	0	-0.033	-0.023	14.861	0.000	0.000	0.000	0.000	0.000	0.000
62	A	107	MET	0	0.019	0.024	16.005	0.035	0.035	0.000	0.000	0.000	0.000
63	A	108	GLY	0	-0.024	-0.011	16.648	0.001	0.001	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.021	-0.004	17.567	0.011	0.011	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.852	0.929	15.880	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	111	LYS	1	1.025	1.000	20.001	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	112	ASP	-1	-0.855	-0.919	22.448	0.008	0.008	0.000	0.000	0.000	0.000
68	A	113	GLY	0	0.091	0.039	24.331	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	114	THR	0	-0.069	-0.037	20.601	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	115	ALA	0	-0.034	-0.013	19.662	0.001	0.001	0.000	0.000	0.000	0.000
71	A	116	PHE	0	0.046	0.027	13.324	0.012	0.012	0.000	0.000	0.000	0.000
72	A	117	GLY	0	0.022	0.005	16.236	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	118	ILE	0	-0.014	0.008	9.584	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.025	0.011	13.481	0.012	0.012	0.000	0.000	0.000	0.000
75	A	120	PHE	0	-0.005	-0.007	8.979	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	121	ASP	-1	-0.853	-0.916	13.161	-0.342	-0.342	0.000	0.000	0.000	0.000
77	A	122	THR	0	0.026	0.002	14.502	0.018	0.018	0.000	0.000	0.000	0.000
78	A	123	THR	0	0.001	-0.005	16.902	0.026	0.026	0.000	0.000	0.000	0.000
79	A	124	TRP	0	-0.016	-0.001	17.455	0.033	0.033	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.855	0.920	19.035	0.193	0.193	0.000	0.000	0.000	0.000
81	A	126	ALA	0	-0.014	-0.023	14.103	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.811	-0.902	15.308	-0.217	-0.217	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.045	-0.002	13.079	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	129	SER	0	0.043	-0.034	12.137	0.078	0.078	0.000	0.000	0.000	0.000
85	A	130	SER	0	-0.037	-0.006	12.021	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	131	THR	0	-0.041	0.000	13.518	0.039	0.039	0.000	0.000	0.000	0.000
87	A	132	ASP	-1	-0.834	-0.932	14.267	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	133	GLU	-1	-0.898	-0.925	10.659	0.064	0.064	0.000	0.000	0.000	0.000
89	A	134	LYS	1	0.753	0.879	6.848	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	135	ILE	0	0.007	-0.001	9.429	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	136	GLU	-1	-0.852	-0.896	6.043	-1.662	-1.662	0.000	0.000	0.000	0.000
92	A	137	LEU	0	-0.036	-0.014	8.516	0.196	0.196	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.833	0.897	7.569	0.851	0.851	0.000	0.000	0.000	0.000
94	A	139	SER	0	-0.021	-0.009	10.849	0.103	0.103	0.000	0.000	0.000	0.000
95	A	140	GLU	-1	-0.864	-0.927	13.587	-0.223	-0.223	0.000	0.000	0.000	0.000
96	A	141	GLY	0	0.006	0.001	15.216	0.043	0.043	0.000	0.000	0.000	0.000
97	A	142	ILE	0	-0.015	0.004	15.441	0.008	0.008	0.000	0.000	0.000	0.000
98	A	143	PRO	0	0.013	0.007	11.867	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	144	PHE	0	-0.020	-0.021	10.597	0.083	0.083	0.000	0.000	0.000	0.000
100	A	145	ARG	1	0.853	0.926	11.109	0.295	0.295	0.000	0.000	0.000	0.000
101	A	146	VAL	0	0.019	0.006	8.233	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	147	PHE	0	0.003	0.005	11.441	0.053	0.053	0.000	0.000	0.000	0.000
103	A	148	ILE	0	0.011	-0.004	8.804	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	149	ILE	0	-0.059	-0.008	13.434	0.039	0.039	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.803	-0.902	15.750	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	151	ARG	1	0.760	0.849	17.617	0.142	0.142	0.000	0.000	0.000	0.000
107	A	152	GLU	-1	-0.877	-0.951	21.386	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	153	SER	0	-0.037	-0.018	23.951	0.007	0.007	0.000	0.000	0.000	0.000
109	A	154	PRO	0	0.053	0.018	22.802	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	155	GLN	0	0.049	0.015	23.861	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	156	ALA	0	-0.017	-0.020	24.169	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	157	VAL	0	-0.010	0.007	19.294	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	158	ILE	0	0.025	0.017	21.892	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	159	ARG	1	0.848	0.926	24.340	0.078	0.078	0.000	0.000	0.000	0.000
115	A	160	GLY	0	0.075	0.025	22.304	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.005	0.013	19.892	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	162	SER	0	0.040	0.021	22.100	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	163	GLU	-1	-0.848	-0.859	23.744	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.043	-0.015	18.331	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	165	THR	0	-0.092	-0.026	21.841	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	166	GLY	0	0.000	-0.008	23.979	0.007	0.007	0.000	0.000	0.000	0.000
122	A	167	THR	0	-0.036	-0.026	27.536	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	168	MET	0	0.032	0.025	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	169	PRO	0	-0.054	-0.026	33.010	0.006	0.006	0.000	0.000	0.000	0.000
125	A	170	MET	0	-0.010	0.006	36.136	0.002	0.002	0.000	0.000	0.000	0.000
126	A	171	ILE	0	0.000	0.019	38.694	0.000	0.000	0.000	0.000	0.000	0.000
127	A	172	PRO	0	0.021	0.019	41.396	0.002	0.002	0.000	0.000	0.000	0.000
128	A	173	ARG	1	0.789	0.891	44.238	0.048	0.048	0.000	0.000	0.000	0.000
129	A	174	TRP	0	0.063	0.025	46.198	0.000	0.000	0.000	0.000	0.000	0.000
130	A	175	ALA	0	-0.026	-0.003	42.007	0.000	0.000	0.000	0.000	0.000	0.000
131	A	176	LEU	0	-0.011	-0.006	40.951	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	177	GLY	0	0.004	0.011	44.173	0.002	0.002	0.000	0.000	0.000	0.000
133	A	178	TYR	0	-0.014	-0.020	45.731	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	179	GLN	0	-0.005	0.002	43.188	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	180	GLN	0	-0.018	0.003	46.753	0.000	0.000	0.000	0.000	0.000	0.000
136	A	181	CYS	0	0.052	0.055	46.260	0.000	0.000	0.000	0.000	0.000	0.000
137	A	182	ARG	0	0.037	-0.012	48.810	0.003	0.003	0.000	0.000	0.000	0.000
138	A	183	PHE	0	0.013	0.027	50.884	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	SER	0	-0.015	-0.023	53.584	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	TYR	0	-0.031	-0.050	54.647	0.001	0.001	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.018	0.017	58.745	0.000	0.000	0.000	0.000	0.000	0.000
142	A	187	PRO	0	-0.057	-0.030	61.928	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	ASP	-1	-0.862	-0.926	61.126	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	189	SER	0	0.110	0.021	57.380	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	190	ARG	1	0.774	0.873	57.953	0.033	0.033	0.000	0.000	0.000	0.000
146	A	191	VAL	0	-0.002	0.016	59.839	0.001	0.001	0.000	0.000	0.000	0.000
147	A	192	ILE	0	0.039	0.011	56.192	0.000	0.000	0.000	0.000	0.000	0.000
148	A	193	GLU	-1	-0.797	-0.868	58.285	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	194	ILE	0	-0.060	0.007	54.051	0.000	0.000	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.037	-0.011	56.464	0.000	0.000	0.000	0.000	0.000	0.000
151	A	196	ASP	-1	-0.791	-0.885	57.392	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	197	THR	0	-0.015	-0.002	58.091	0.001	0.001	0.000	0.000	0.000	0.000
153	A	198	PHE	0	0.021	0.004	51.473	0.001	0.001	0.000	0.000	0.000	0.000
154	A	199	ARG	1	0.761	0.889	54.235	0.040	0.040	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.047	-0.011	59.924	0.001	0.001	0.000	0.000	0.000	0.000
156	A	201	LYS	1	0.824	0.896	58.582	0.031	0.031	0.000	0.000	0.000	0.000
157	A	202	ARG	1	0.943	0.975	59.140	0.031	0.031	0.000	0.000	0.000	0.000
158	A	203	ILE	0	-0.009	0.007	53.150	0.000	0.000	0.000	0.000	0.000	0.000
159	A	204	PRO	0	-0.037	-0.008	52.068	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	205	CYS	0	-0.042	0.004	50.322	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	206	ASP	-1	-0.699	-0.825	49.115	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	207	VAL	0	-0.015	0.008	46.490	0.000	0.000	0.000	0.000	0.000	0.000
163	A	208	ILE	0	-0.009	-0.017	49.356	0.000	0.000	0.000	0.000	0.000	0.000
164	A	209	TRP	0	-0.012	-0.031	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	210	MET	0	-0.071	-0.034	48.061	0.003	0.003	0.000	0.000	0.000	0.000
166	A	211	ASP	-1	-0.882	-0.958	45.841	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	212	ILE	0	0.060	0.052	44.425	0.002	0.002	0.000	0.000	0.000	0.000
168	A	213	ASP	-1	-0.782	-0.897	47.484	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	214	TYR	0	-0.111	-0.052	46.890	0.002	0.002	0.000	0.000	0.000	0.000
170	A	215	MET	0	-0.030	0.010	45.717	0.001	0.001	0.000	0.000	0.000	0.000
171	A	216	ASP	-1	-0.849	-0.938	51.334	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	217	GLY	0	-0.039	-0.016	52.246	0.002	0.002	0.000	0.000	0.000	0.000
173	A	218	TYR	0	-0.052	-0.057	47.161	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.782	0.878	47.497	0.045	0.045	0.000	0.000	0.000	0.000
175	A	220	ILE	0	0.053	0.013	43.457	0.002	0.002	0.000	0.000	0.000	0.000
176	A	221	PHE	0	-0.030	-0.021	43.899	0.002	0.002	0.000	0.000	0.000	0.000
177	A	222	THR	0	-0.049	-0.030	49.265	0.002	0.002	0.000	0.000	0.000	0.000
178	A	223	PHE	0	0.064	0.029	51.723	0.000	0.000	0.000	0.000	0.000	0.000
179	A	224	ASN	0	0.044	0.040	54.131	0.003	0.003	0.000	0.000	0.000	0.000
180	A	225	PRO	0	-0.009	-0.009	56.399	0.001	0.001	0.000	0.000	0.000	0.000
181	A	226	LYS	1	0.927	0.966	59.802	0.037	0.037	0.000	0.000	0.000	0.000
182	A	227	SER	0	-0.020	-0.005	56.465	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	PHE	0	0.070	0.031	58.103	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	229	PRO	0	-0.023	0.022	59.582	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	230	ASN	0	-0.170	-0.076	61.021	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	PRO	0	0.150	0.054	55.761	0.000	0.000	0.000	0.000	0.000	0.000
187	A	232	LYS	1	0.951	0.983	56.326	0.038	0.038	0.000	0.000	0.000	0.000
188	A	233	ALA	0	-0.346	-0.425	55.475	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	234	VAL	0	-0.084	-0.032	57.539	0.001	0.001	0.000	0.000	0.000	0.000
190	A	235	ASN	0	-0.029	-0.029	56.481	0.001	0.001	0.000	0.000	0.000	0.000
191	A	236	ARG	1	1.072	1.025	57.489	0.034	0.034	0.000	0.000	0.000	0.000
192	A	237	ASP	-1	-0.865	-0.908	59.985	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.013	-0.015	53.050	0.001	0.001	0.000	0.000	0.000	0.000
194	A	239	HIS	0	-0.041	0.021	53.031	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	240	ILE	0	-0.047	-0.012	57.295	0.001	0.001	0.000	0.000	0.000	0.000
196	A	241	ARG	1	0.708	0.824	58.849	0.035	0.035	0.000	0.000	0.000	0.000
197	A	242	GLY	0	0.003	-0.005	56.851	0.000	0.000	0.000	0.000	0.000	0.000
198	A	243	PHE	0	-0.002	-0.053	52.663	0.000	0.000	0.000	0.000	0.000	0.000
199	A	244	HIS	0	-0.004	0.012	49.781	0.001	0.001	0.000	0.000	0.000	0.000
200	A	245	SER	0	-0.020	-0.020	50.203	0.000	0.000	0.000	0.000	0.000	0.000
201	A	246	ALA	0	-0.013	0.005	45.320	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	247	TRP	0	0.004	-0.015	46.301	0.002	0.002	0.000	0.000	0.000	0.000
203	A	248	MET	0	0.048	0.053	41.704	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ILE	0	-0.045	-0.013	41.367	0.003	0.003	0.000	0.000	0.000	0.000
205	A	250	ASP	-1	-0.780	-0.905	40.126	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	251	PRO	0	-0.015	-0.022	36.573	0.001	0.001	0.000	0.000	0.000	0.000
207	A	252	GLY	0	0.030	0.019	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	253	ALA	0	-0.013	-0.012	41.603	0.004	0.004	0.000	0.000	0.000	0.000
209	A	254	LYS	1	0.878	0.952	44.853	0.050	0.050	0.000	0.000	0.000	0.000
210	A	255	VAL	0	0.021	0.011	47.281	0.001	0.001	0.000	0.000	0.000	0.000
211	A	256	ASP	-1	-0.808	-0.897	48.961	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	257	PRO	0	-0.015	-0.004	51.840	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	258	ASN	0	-0.070	-0.027	54.118	0.002	0.002	0.000	0.000	0.000	0.000
214	A	259	TYR	0	-0.014	0.019	50.462	0.001	0.001	0.000	0.000	0.000	0.000
215	A	260	PHE	0	-0.005	-0.043	52.738	0.001	0.001	0.000	0.000	0.000	0.000
216	A	261	VAL	0	0.066	0.044	46.865	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	262	TYR	0	0.052	0.037	46.556	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	263	LYS	1	0.841	0.910	46.941	0.061	0.061	0.000	0.000	0.000	0.000
219	A	264	SER	0	0.156	0.056	46.434	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	265	GLY	0	-0.069	-0.011	47.769	0.001	0.001	0.000	0.000	0.000	0.000
221	A	266	THR	0	-0.097	-0.049	42.957	0.000	0.000	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.901	-0.970	41.430	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	268	ASN	0	-0.015	-0.003	39.714	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.898	-0.976	38.444	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	270	VAL	0	0.031	0.031	33.858	0.001	0.001	0.000	0.000	0.000	0.000
226	A	271	TRP	0	-0.084	-0.048	36.215	0.004	0.004	0.000	0.000	0.000	0.000
227	A	272	VAL	0	0.017	0.029	34.801	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	273	LYS	1	0.732	0.847	32.891	0.076	0.076	0.000	0.000	0.000	0.000
229	A	274	THR	0	0.070	0.036	30.088	0.000	0.000	0.000	0.000	0.000	0.000
230	A	275	ALA	0	-0.052	-0.011	32.858	0.005	0.005	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.761	-0.881	36.288	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	277	GLY	0	-0.010	0.020	38.568	0.004	0.004	0.000	0.000	0.000	0.000
233	A	278	LYS	1	0.867	0.902	40.167	0.070	0.070	0.000	0.000	0.000	0.000
234	A	279	ASN	0	-0.042	-0.016	39.616	0.001	0.001	0.000	0.000	0.000	0.000
235	A	280	PHE	0	0.033	0.024	36.730	0.003	0.003	0.000	0.000	0.000	0.000
236	A	281	HIS	0	-0.018	-0.009	38.791	0.001	0.001	0.000	0.000	0.000	0.000
237	A	282	GLY	0	0.075	0.000	38.742	0.000	0.000	0.000	0.000	0.000	0.000
238	A	283	ASP	-1	-0.917	-0.963	39.376	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	284	ALA	0	0.082	0.029	40.031	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	285	TRP	0	0.029	0.017	41.188	0.004	0.004	0.000	0.000	0.000	0.000
241	A	286	PRO	0	-0.046	-0.021	43.814	0.003	0.003	0.000	0.000	0.000	0.000
242	A	287	GLY	0	0.047	0.034	44.711	0.003	0.003	0.000	0.000	0.000	0.000
243	A	288	ALA	0	0.009	0.033	43.735	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.048	-0.069	42.563	0.002	0.002	0.000	0.000	0.000	0.000
245	A	290	ALA	0	-0.058	-0.027	41.300	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	291	PHE	0	0.070	0.028	37.016	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	PRO	0	-0.023	0.009	37.942	0.000	0.000	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.743	-0.828	33.453	-0.130	-0.130	0.000	0.000	0.000	0.000
249	A	294	PHE	0	-0.080	-0.050	32.725	0.004	0.004	0.000	0.000	0.000	0.000
250	A	295	THR	0	0.040	0.000	31.397	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	296	SER	0	-0.038	-0.035	31.825	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	297	PRO	0	-0.032	-0.033	34.303	0.006	0.006	0.000	0.000	0.000	0.000
253	A	298	LYS	1	0.929	0.964	36.886	0.090	0.090	0.000	0.000	0.000	0.000
254	A	299	VAL	0	0.085	0.065	37.644	0.006	0.006	0.000	0.000	0.000	0.000
255	A	300	ASN	0	0.037	0.016	34.365	0.004	0.004	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.802	0.907	38.822	0.082	0.082	0.000	0.000	0.000	0.000
257	A	302	TRP	0	0.012	0.006	41.847	0.003	0.003	0.000	0.000	0.000	0.000
258	A	303	TRP	0	0.038	0.020	40.020	0.003	0.003	0.000	0.000	0.000	0.000
259	A	304	ARG	0	-0.011	0.031	39.683	0.007	0.007	0.000	0.000	0.000	0.000
260	A	305	ASN	0	-0.053	-0.035	43.586	0.004	0.004	0.000	0.000	0.000	0.000
261	A	306	LEU	0	0.008	0.008	47.108	0.002	0.002	0.000	0.000	0.000	0.000
262	A	307	TYR	0	0.010	0.011	42.618	0.002	0.002	0.000	0.000	0.000	0.000
263	A	308	LYN	0	-0.032	-0.009	46.544	0.002	0.002	0.000	0.000	0.000	0.000
264	A	309	ASP	-1	-0.881	-0.962	49.965	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	310	PHE	0	-0.079	-0.020	51.309	0.002	0.002	0.000	0.000	0.000	0.000
266	A	311	LEU	0	-0.019	-0.044	51.640	0.002	0.002	0.000	0.000	0.000	0.000
267	A	312	ALA	0	0.456	0.535	53.333	0.002	0.002	0.000	0.000	0.000	0.000
268	A	313	GLN	0	-0.007	-0.086	54.140	0.001	0.001	0.000	0.000	0.000	0.000
269	A	314	GLY	0	-0.036	0.059	53.548	0.002	0.002	0.000	0.000	0.000	0.000
270	A	315	VAL	0	-0.023	0.000	47.768	0.000	0.000	0.000	0.000	0.000	0.000
271	A	316	ASP	-1	-0.835	-0.921	48.562	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	317	GLY	0	-0.013	-0.004	44.719	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	318	VAL	0	-0.032	-0.022	41.521	0.002	0.002	0.000	0.000	0.000	0.000
274	A	319	TRP	0	-0.014	-0.026	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	320	ASN	0	-0.008	-0.016	36.470	0.007	0.007	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.768	-0.909	36.868	-0.092	-0.092	0.000	0.000	0.000	0.000
277	A	322	VAL	0	-0.028	-0.007	36.121	0.001	0.001	0.000	0.000	0.000	0.000
278	A	323	ASN	0	-0.037	-0.049	34.202	0.000	0.000	0.000	0.000	0.000	0.000
279	A	324	GLU	-1	-0.820	-0.854	30.191	-0.116	-0.116	0.000	0.000	0.000	0.000
280	A	325	PRO	0	-0.057	-0.060	30.023	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	326	GLN	0	0.074	0.030	32.599	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	327	ILE	0	-0.116	-0.012	34.903	0.006	0.006	0.000	0.000	0.000	0.000
283	A	328	ASN	0	-0.083	-0.050	36.694	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.863	-0.932	38.964	-0.061	-0.061	0.000	0.000	0.000	0.000
285	A	330	THR	0	-0.101	-0.051	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	331	PRO	0	-0.008	-0.038	33.060	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	332	ASN	0	-0.094	-0.075	28.665	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.884	0.951	31.030	0.083	0.083	0.000	0.000	0.000	0.000
289	A	334	THR	0	0.053	0.046	28.447	0.000	0.000	0.000	0.000	0.000	0.000
290	A	335	MET	0	0.031	0.014	30.929	0.005	0.005	0.000	0.000	0.000	0.000
291	A	336	PRO	0	-0.070	-0.026	30.775	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	337	GLU	-1	-0.834	-0.929	29.306	-0.120	-0.120	0.000	0.000	0.000	0.000
293	A	338	ASP	-1	-0.904	-0.934	25.905	-0.160	-0.160	0.000	0.000	0.000	0.000
294	A	355	TYR	0	-0.007	-0.032	22.335	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	356	HIS	0	0.047	0.026	24.433	0.008	0.008	0.000	0.000	0.000	0.000
296	A	357	ASN	0	-0.008	0.008	20.979	0.026	0.026	0.000	0.000	0.000	0.000
297	A	358	VAL	0	0.013	0.001	24.111	0.001	0.001	0.000	0.000	0.000	0.000
298	A	359	TYR	0	0.051	0.026	26.784	0.009	0.009	0.000	0.000	0.000	0.000
299	A	360	GLY	0	0.108	0.057	30.110	0.009	0.009	0.000	0.000	0.000	0.000
300	A	361	PHE	0	-0.040	-0.006	27.216	0.003	0.003	0.000	0.000	0.000	0.000
301	A	362	LEU	0	-0.070	-0.062	29.272	0.006	0.006	0.000	0.000	0.000	0.000
302	A	363	MET	0	-0.029	0.040	31.747	0.005	0.005	0.000	0.000	0.000	0.000
303	A	364	VAL	0	-0.014	-0.016	32.627	0.008	0.008	0.000	0.000	0.000	0.000
304	A	365	LYS	1	0.802	0.897	31.508	0.135	0.135	0.000	0.000	0.000	0.000
305	A	366	ALA	0	0.040	0.023	34.694	0.005	0.005	0.000	0.000	0.000	0.000
306	A	367	SER	0	0.010	0.021	37.696	0.005	0.005	0.000	0.000	0.000	0.000
307	A	368	ARG	1	0.933	0.984	36.489	0.101	0.101	0.000	0.000	0.000	0.000
308	A	369	GLU	-1	-0.838	-0.922	35.780	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	370	GLY	0	0.012	-0.035	39.738	0.004	0.004	0.000	0.000	0.000	0.000
310	A	371	ILE	0	-0.029	-0.012	41.773	0.003	0.003	0.000	0.000	0.000	0.000
311	A	372	LEU	0	-0.007	0.002	39.922	0.003	0.003	0.000	0.000	0.000	0.000
312	A	373	ASH	0	-0.068	-0.035	42.799	0.002	0.002	0.000	0.000	0.000	0.000
313	A	374	ALA	0	-0.022	-0.017	45.839	0.003	0.003	0.000	0.000	0.000	0.000
314	A	375	ARG	1	0.910	0.948	47.407	0.059	0.059	0.000	0.000	0.000	0.000
315	A	376	PRO	0	-0.035	-0.028	46.892	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	377	GLU	-1	-0.815	-0.902	43.789	-0.067	-0.067	0.000	0.000	0.000	0.000
317	A	378	LYS	1	0.900	1.008	47.082	0.058	0.058	0.000	0.000	0.000	0.000
318	A	379	ARG	1	0.727	0.854	42.755	0.062	0.062	0.000	0.000	0.000	0.000
319	A	380	PRO	0	-0.006	-0.012	40.586	0.001	0.001	0.000	0.000	0.000	0.000
320	A	381	PHE	0	-0.005	-0.020	40.400	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	382	ILE	0	-0.045	0.000	37.460	0.002	0.002	0.000	0.000	0.000	0.000
322	A	383	LEU	0	-0.017	-0.010	36.532	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	384	THR	0	0.007	-0.003	32.103	0.005	0.005	0.000	0.000	0.000	0.000
324	A	385	ARG	1	0.809	0.931	33.449	0.092	0.092	0.000	0.000	0.000	0.000
325	A	386	SER	0	0.048	0.011	29.572	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	387	ASN	0	-0.054	-0.054	28.212	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	388	PHE	0	0.031	0.008	19.877	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	389	LEU	0	0.055	0.049	19.286	0.013	0.013	0.000	0.000	0.000	0.000
329	A	390	GLY	0	0.007	-0.008	23.361	0.005	0.005	0.000	0.000	0.000	0.000
330	A	391	GLY	0	-0.013	-0.030	25.409	0.013	0.013	0.000	0.000	0.000	0.000
331	A	392	GLN	0	-0.013	-0.004	25.978	0.007	0.007	0.000	0.000	0.000	0.000
332	A	393	ARG	1	0.830	0.916	25.325	0.195	0.195	0.000	0.000	0.000	0.000
333	A	394	TYR	0	-0.038	-0.045	29.599	0.005	0.005	0.000	0.000	0.000	0.000
334	A	395	ALA	0	-0.004	0.006	32.699	0.008	0.008	0.000	0.000	0.000	0.000
335	A	396	ALA	0	0.068	0.008	32.774	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	397	THR	0	-0.075	-0.023	29.910	0.007	0.007	0.000	0.000	0.000	0.000
337	A	398	TRP	0	0.004	0.008	32.863	0.002	0.002	0.000	0.000	0.000	0.000
338	A	399	THR	0	-0.033	-0.029	31.437	0.002	0.002	0.000	0.000	0.000	0.000
339	A	400	GLY	0	0.052	0.038	33.573	0.004	0.004	0.000	0.000	0.000	0.000
340	A	401	ASP	-1	-0.785	-0.860	34.406	-0.083	-0.083	0.000	0.000	0.000	0.000
341	A	402	ASN	0	-0.003	-0.010	36.569	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	403	GLY	0	0.031	0.026	38.087	0.001	0.001	0.000	0.000	0.000	0.000
343	A	404	SER	0	-0.029	-0.017	39.825	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	405	CYS	0	-0.056	-0.020	38.252	0.002	0.002	0.000	0.000	0.000	0.000
345	A	406	TRP	0	0.053	0.029	40.514	0.003	0.003	0.000	0.000	0.000	0.000
346	A	407	ASP	-1	-0.842	-0.917	35.576	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	408	HIS	0	-0.032	-0.036	34.987	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	409	LEU	0	-0.005	0.024	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	410	LYS	1	0.859	0.940	35.808	0.051	0.051	0.000	0.000	0.000	0.000
350	A	411	MET	0	0.021	0.038	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	412	SER	0	0.027	0.018	32.158	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	413	VAL	0	-0.024	-0.012	33.283	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	414	PRO	0	0.016	0.009	29.103	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	415	MET	0	-0.049	-0.015	28.681	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	416	SER	0	0.009	-0.034	28.963	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	417	LEU	0	-0.068	-0.004	28.813	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	418	THR	0	0.001	-0.001	23.427	0.000	0.000	0.000	0.000	0.000	0.000
358	A	419	LEU	0	0.054	0.040	25.300	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	420	GLY	0	0.015	0.023	27.258	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	421	LEU	0	-0.049	-0.033	23.689	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	422	SER	0	-0.066	-0.017	22.644	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	423	GLY	0	0.031	0.006	23.654	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	424	GLN	0	-0.008	-0.006	25.767	0.013	0.013	0.000	0.000	0.000	0.000
364	A	425	PRO	0	-0.033	-0.017	29.037	0.006	0.006	0.000	0.000	0.000	0.000
365	A	426	PHE	0	-0.022	-0.028	31.982	0.007	0.007	0.000	0.000	0.000	0.000
366	A	427	SER	0	0.039	0.030	31.889	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	428	GLY	0	0.015	-0.013	34.030	0.005	0.005	0.000	0.000	0.000	0.000
368	A	429	ALA	0	0.027	0.027	35.611	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	430	ASP	-1	-0.780	-0.877	37.253	-0.066	-0.066	0.000	0.000	0.000	0.000
370	A	431	ILE	0	-0.081	-0.023	40.567	0.000	0.000	0.000	0.000	0.000	0.000
371	A	432	GLY	0	0.037	-0.020	41.834	0.004	0.004	0.000	0.000	0.000	0.000
372	A	433	GLY	0	-0.029	-0.019	41.036	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	434	PHE	0	0.026	0.048	40.619	0.003	0.003	0.000	0.000	0.000	0.000
374	A	435	LEU	0	0.066	0.036	40.571	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	436	PHE	0	-0.088	-0.072	42.900	0.004	0.004	0.000	0.000	0.000	0.000
376	A	437	ASN	0	0.046	0.021	45.236	0.001	0.001	0.000	0.000	0.000	0.000
377	A	438	ALA	0	0.015	0.028	46.803	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	439	ASP	-1	-0.824	-0.913	48.394	-0.034	-0.034	0.000	0.000	0.000	0.000
379	A	440	ALA	0	0.022	-0.019	49.937	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	441	ASP	-1	-0.792	-0.868	49.668	-0.031	-0.031	0.000	0.000	0.000	0.000
381	A	442	LEU	0	0.041	0.050	42.849	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	443	PHE	0	0.074	0.033	45.839	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	444	GLY	0	-0.011	-0.001	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	445	ASN	0	-0.065	-0.063	44.772	0.001	0.001	0.000	0.000	0.000	0.000
385	A	446	TRP	0	-0.016	0.017	38.578	0.000	0.000	0.000	0.000	0.000	0.000
386	A	447	ILE	0	-0.008	-0.021	43.513	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	448	GLY	0	-0.003	0.010	45.901	0.000	0.000	0.000	0.000	0.000	0.000
388	A	449	PHE	0	-0.027	-0.035	38.364	0.002	0.002	0.000	0.000	0.000	0.000
389	A	450	GLY	0	0.073	0.026	40.847	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	451	ALA	0	-0.036	-0.011	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	452	PHE	0	-0.071	-0.054	41.336	0.002	0.002	0.000	0.000	0.000	0.000
392	A	453	TYR	0	0.029	0.030	37.110	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	454	PRO	0	-0.019	-0.011	34.881	0.003	0.003	0.000	0.000	0.000	0.000
394	A	455	PHE	0	-0.013	0.015	37.585	0.002	0.002	0.000	0.000	0.000	0.000
395	A	456	ALA	0	0.021	0.006	39.371	0.000	0.000	0.000	0.000	0.000	0.000
396	A	457	ARG	1	0.826	0.895	40.774	0.072	0.072	0.000	0.000	0.000	0.000
397	A	458	GLY	0	-0.013	-0.004	43.749	0.001	0.001	0.000	0.000	0.000	0.000
398	A	459	HIS	0	-0.003	-0.010	43.184	0.000	0.000	0.000	0.000	0.000	0.000
399	A	460	ALA	0	0.044	0.000	43.973	0.003	0.003	0.000	0.000	0.000	0.000
400	A	461	CYS	0	-0.034	-0.020	44.799	0.000	0.000	0.000	0.000	0.000	0.000
401	A	462	ALA	0	-0.022	-0.008	46.686	0.001	0.001	0.000	0.000	0.000	0.000
402	A	463	GLY	0	-0.065	-0.006	48.551	0.002	0.002	0.000	0.000	0.000	0.000
403	A	464	THR	0	0.041	-0.025	51.342	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	465	ASN	0	0.038	0.029	52.488	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	466	ASN	0	0.018	0.008	53.022	0.001	0.001	0.000	0.000	0.000	0.000
406	A	467	LYS	1	0.918	0.929	48.596	0.045	0.045	0.000	0.000	0.000	0.000
407	A	468	GLU	-1	-0.912	-0.951	49.613	-0.039	-0.039	0.000	0.000	0.000	0.000
408	A	469	PRO	0	0.008	-0.004	50.673	0.001	0.001	0.000	0.000	0.000	0.000
409	A	470	TRP	0	0.005	-0.029	52.380	0.001	0.001	0.000	0.000	0.000	0.000
410	A	471	VAL	0	-0.030	0.043	53.820	0.001	0.001	0.000	0.000	0.000	0.000
411	A	472	PHE	0	-0.042	-0.003	50.401	0.002	0.002	0.000	0.000	0.000	0.000
412	A	473	GLY	0	0.015	-0.009	55.368	0.001	0.001	0.000	0.000	0.000	0.000
413	A	474	GLN	0	-0.037	-0.038	57.635	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	475	LYS	1	1.006	0.997	56.974	0.024	0.024	0.000	0.000	0.000	0.000
415	A	476	VAL	0	-0.002	0.013	51.848	0.000	0.000	0.000	0.000	0.000	0.000
416	A	477	GLU	-1	-0.676	-0.797	53.337	-0.032	-0.032	0.000	0.000	0.000	0.000
417	A	478	ASP	-1	-0.876	-0.926	55.549	-0.028	-0.028	0.000	0.000	0.000	0.000
418	A	479	ALA	0	-0.030	-0.009	51.604	0.000	0.000	0.000	0.000	0.000	0.000
419	A	480	SER	0	-0.039	-0.034	50.837	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	481	ARG	1	0.785	0.881	51.754	0.029	0.029	0.000	0.000	0.000	0.000
421	A	482	ILE	0	0.022	0.011	52.313	0.000	0.000	0.000	0.000	0.000	0.000
422	A	483	ALA	0	-0.028	-0.011	47.882	0.000	0.000	0.000	0.000	0.000	0.000
423	A	484	LEU	0	0.002	0.000	47.673	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	485	GLU	-1	-0.895	-0.958	50.150	-0.033	-0.033	0.000	0.000	0.000	0.000
425	A	486	ARG	1	0.848	0.923	48.209	0.034	0.034	0.000	0.000	0.000	0.000
426	A	487	ARG	1	0.783	0.894	41.888	0.059	0.059	0.000	0.000	0.000	0.000
427	A	488	TYR	0	-0.043	-0.061	47.491	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	489	ILE	0	-0.020	0.031	49.960	0.000	0.000	0.000	0.000	0.000	0.000
429	A	490	LEU	0	0.017	0.007	45.489	0.001	0.001	0.000	0.000	0.000	0.000
430	A	491	LEU	0	0.056	0.051	45.698	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	492	PRO	0	0.048	0.002	45.795	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	493	TYR	0	-0.054	-0.050	40.233	0.000	0.000	0.000	0.000	0.000	0.000
433	A	494	PHE	0	0.022	-0.011	40.171	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	495	TYR	0	-0.059	-0.061	41.046	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	496	THR	0	0.006	-0.007	41.048	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	497	LEU	0	-0.021	0.010	36.916	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	498	LEU	0	-0.026	-0.006	36.912	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	499	HIS	0	0.069	0.029	37.304	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	500	GLU	-1	-0.836	-0.901	33.922	-0.077	-0.077	0.000	0.000	0.000	0.000
440	A	501	ALA	0	-0.003	0.072	32.669	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	502	SER	0	-0.025	-0.023	32.421	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	503	THR	0	-0.069	-0.007	34.348	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	504	ASN	0	0.007	-0.025	30.472	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	505	GLY	0	0.059	0.019	29.549	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	506	MET	0	-0.087	-0.061	28.291	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	507	PRO	0	0.055	0.030	28.343	0.002	0.002	0.000	0.000	0.000	0.000
447	A	508	ILE	0	0.017	0.024	31.308	0.006	0.006	0.000	0.000	0.000	0.000
448	A	509	MET	0	-0.021	-0.003	33.723	0.005	0.005	0.000	0.000	0.000	0.000
449	A	510	ARG	1	0.764	0.853	31.723	0.067	0.067	0.000	0.000	0.000	0.000
450	A	511	PRO	0	0.075	0.030	28.177	0.005	0.005	0.000	0.000	0.000	0.000
451	A	512	VAL	0	0.070	0.032	31.221	0.003	0.003	0.000	0.000	0.000	0.000
452	A	513	PHE	0	0.035	0.011	24.606	0.004	0.004	0.000	0.000	0.000	0.000
453	A	514	PHE	0	-0.022	-0.015	25.941	0.001	0.001	0.000	0.000	0.000	0.000
454	A	515	SER	0	-0.045	-0.036	30.407	0.002	0.002	0.000	0.000	0.000	0.000
455	A	516	ASP	-1	-0.881	-0.951	31.578	-0.017	-0.017	0.000	0.000	0.000	0.000
456	A	517	PRO	0	-0.022	0.009	26.510	0.002	0.002	0.000	0.000	0.000	0.000
457	A	518	LYS	1	0.968	0.972	27.034	0.003	0.003	0.000	0.000	0.000	0.000
458	A	519	ASP	-1	-0.831	-0.900	28.948	-0.007	-0.007	0.000	0.000	0.000	0.000
459	A	520	LEU	0	-0.028	-0.026	25.521	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	521	SER	0	-0.075	-0.045	28.871	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	522	LEU	0	-0.027	-0.015	30.999	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	523	ARG	1	0.719	0.884	23.964	0.018	0.018	0.000	0.000	0.000	0.000
463	A	524	ALA	0	-0.017	-0.021	27.121	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	525	GLU	-1	-0.801	-0.885	28.029	-0.048	-0.048	0.000	0.000	0.000	0.000
465	A	526	GLU	-1	-0.800	-0.910	29.278	-0.083	-0.083	0.000	0.000	0.000	0.000
466	A	527	GLU	-1	-0.890	-0.928	31.747	-0.047	-0.047	0.000	0.000	0.000	0.000
467	A	528	ALA	0	-0.022	-0.022	35.450	0.000	0.000	0.000	0.000	0.000	0.000
468	A	529	PHE	0	-0.021	-0.022	34.726	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	530	LEU	0	0.005	0.007	34.146	0.005	0.005	0.000	0.000	0.000	0.000
470	A	531	VAL	0	0.013	0.008	36.296	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	532	GLY	0	0.042	0.017	36.552	0.004	0.004	0.000	0.000	0.000	0.000
472	A	533	ASP	-1	-0.851	-0.900	34.765	-0.058	-0.058	0.000	0.000	0.000	0.000
473	A	534	ASN	0	0.001	-0.015	37.272	0.005	0.005	0.000	0.000	0.000	0.000
474	A	535	LEU	0	0.024	0.027	40.317	0.004	0.004	0.000	0.000	0.000	0.000
475	A	536	LEU	0	-0.042	-0.021	38.333	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	537	ILE	0	-0.020	-0.019	39.465	0.003	0.003	0.000	0.000	0.000	0.000
477	A	538	ILE	0	-0.008	0.002	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	539	PRO	0	-0.012	-0.003	38.594	0.002	0.002	0.000	0.000	0.000	0.000
479	A	540	ALA	0	0.006	0.006	41.837	0.002	0.002	0.000	0.000	0.000	0.000
480	A	541	PHE	0	0.049	0.015	43.379	0.001	0.001	0.000	0.000	0.000	0.000
481	A	542	ALA	0	-0.015	-0.013	44.595	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	543	ASN	0	-0.074	-0.034	44.968	0.000	0.000	0.000	0.000	0.000	0.000
483	A	544	GLN	0	0.001	0.030	40.038	0.001	0.001	0.000	0.000	0.000	0.000
484	A	545	PRO	0	0.069	0.030	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	546	ALA	0	-0.007	-0.003	34.102	0.003	0.003	0.000	0.000	0.000	0.000
486	A	547	LEU	0	-0.006	-0.016	36.125	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	548	PRO	0	-0.003	0.006	36.020	0.003	0.003	0.000	0.000	0.000	0.000
488	A	549	LYS	1	0.993	0.998	37.231	0.012	0.012	0.000	0.000	0.000	0.000
489	A	550	GLY	0	-0.017	-0.021	39.249	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	551	ILE	0	0.013	0.014	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	552	TRP	0	0.048	0.003	38.298	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	553	LYS	1	0.815	0.904	44.787	0.023	0.023	0.000	0.000	0.000	0.000
493	A	554	GLU	-1	-0.794	-0.885	47.855	-0.019	-0.019	0.000	0.000	0.000	0.000
494	A	555	LEU	0	-0.072	-0.012	47.131	0.000	0.000	0.000	0.000	0.000	0.000
495	A	564	ASP	-1	-0.908	-0.978	52.941	-0.028	-0.028	0.000	0.000	0.000	0.000
496	A	565	LYS	1	0.747	0.863	51.193	0.028	0.028	0.000	0.000	0.000	0.000
497	A	566	TYR	0	-0.044	-0.049	48.885	0.001	0.001	0.000	0.000	0.000	0.000
498	A	567	GLN	0	-0.022	0.000	47.691	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	568	ALA	0	0.062	0.046	43.891	0.001	0.001	0.000	0.000	0.000	0.000
500	A	569	LYS	1	0.898	0.948	45.081	0.027	0.027	0.000	0.000	0.000	0.000
501	A	570	MET	0	0.034	0.032	44.288	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	571	LYS	1	0.879	0.946	43.531	0.028	0.028	0.000	0.000	0.000	0.000
503	A	572	ILE	0	0.043	0.022	43.812	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	573	ARG	1	0.908	0.962	39.114	0.036	0.036	0.000	0.000	0.000	0.000
505	A	574	GLY	0	0.052	0.016	43.219	0.000	0.000	0.000	0.000	0.000	0.000
506	A	575	GLY	0	0.022	-0.013	43.249	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	576	ALA	0	-0.094	-0.034	43.044	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	577	ILE	0	-0.022	-0.009	44.596	0.002	0.002	0.000	0.000	0.000	0.000
509	A	578	ILE	0	-0.026	-0.004	44.218	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	579	PRO	0	-0.029	-0.001	45.398	0.002	0.002	0.000	0.000	0.000	0.000
511	A	580	THR	0	-0.041	-0.069	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	581	GLY	0	0.049	0.023	50.757	0.001	0.001	0.000	0.000	0.000	0.000
513	A	582	LYS	1	0.861	0.923	52.913	0.036	0.036	0.000	0.000	0.000	0.000
514	A	583	ILE	0	-0.030	-0.006	54.238	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	584	ILE	0	-0.007	0.006	51.844	0.001	0.001	0.000	0.000	0.000	0.000
516	A	585	GLN	0	0.004	-0.024	54.817	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	586	ASN	0	0.057	0.038	52.804	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	587	THR	0	-0.053	-0.034	48.754	0.001	0.001	0.000	0.000	0.000	0.000
519	A	588	THR	0	0.019	-0.013	52.102	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	589	GLU	-1	-0.951	-0.972	55.306	-0.032	-0.032	0.000	0.000	0.000	0.000
521	A	590	ASN	0	0.068	0.032	49.713	0.001	0.001	0.000	0.000	0.000	0.000
522	A	591	SER	0	0.023	0.022	53.904	0.000	0.000	0.000	0.000	0.000	0.000
523	A	592	LEU	0	-0.083	-0.036	55.151	0.001	0.001	0.000	0.000	0.000	0.000
524	A	593	ASP	-1	-0.791	-0.916	52.585	-0.039	-0.039	0.000	0.000	0.000	0.000
525	A	594	PRO	0	-0.109	-0.045	55.924	0.000	0.000	0.000	0.000	0.000	0.000
526	A	595	LEU	0	0.025	0.021	51.254	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	596	THR	0	-0.013	-0.003	53.941	0.002	0.002	0.000	0.000	0.000	0.000
528	A	597	LEU	0	-0.008	0.015	50.630	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	598	LEU	0	-0.010	0.006	49.292	0.002	0.002	0.000	0.000	0.000	0.000
530	A	599	VAL	0	0.014	-0.005	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	600	CYS	0	-0.055	-0.007	47.226	0.002	0.002	0.000	0.000	0.000	0.000
532	A	601	LEU	0	-0.030	-0.001	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	602	ASP	-1	-0.782	-0.908	44.933	-0.019	-0.019	0.000	0.000	0.000	0.000
534	A	603	GLU	-1	-0.970	-0.991	43.643	-0.010	-0.010	0.000	0.000	0.000	0.000
535	A	604	GLN	0	-0.075	-0.031	45.221	0.002	0.002	0.000	0.000	0.000	0.000
536	A	605	GLY	0	-0.005	-0.004	48.904	0.000	0.000	0.000	0.000	0.000	0.000
537	A	606	LYS	1	0.824	0.901	47.382	0.016	0.016	0.000	0.000	0.000	0.000
538	A	607	ALA	0	0.006	0.014	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	608	SER	0	-0.043	-0.024	43.723	0.000	0.000	0.000	0.000	0.000	0.000
540	A	609	GLY	0	0.041	0.009	43.768	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	610	ASN	0	-0.038	-0.007	41.083	0.001	0.001	0.000	0.000	0.000	0.000
542	A	611	MET	0	0.010	0.007	44.590	0.000	0.000	0.000	0.000	0.000	0.000
543	A	612	TYR	0	-0.065	-0.049	43.070	0.000	0.000	0.000	0.000	0.000	0.000
544	A	613	TRP	0	0.037	0.009	45.044	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	614	ASP	-1	-0.649	-0.785	45.394	-0.059	-0.059	0.000	0.000	0.000	0.000
546	A	615	ALA	0	0.032	0.013	48.777	0.001	0.001	0.000	0.000	0.000	0.000
547	A	616	GLY	0	-0.031	-0.005	47.218	0.001	0.001	0.000	0.000	0.000	0.000
548	A	617	ASP	-1	-0.819	-0.939	46.698	-0.062	-0.062	0.000	0.000	0.000	0.000
549	A	618	GLY	0	0.007	0.007	45.567	0.000	0.000	0.000	0.000	0.000	0.000
550	A	619	TRP	0	-0.086	-0.058	40.836	0.000	0.000	0.000	0.000	0.000	0.000
551	A	620	SER	0	0.078	0.045	40.642	0.004	0.004	0.000	0.000	0.000	0.000
552	A	621	TYR	0	-0.047	-0.006	42.715	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	622	LYS	1	0.865	0.926	43.944	0.064	0.064	0.000	0.000	0.000	0.000
554	A	623	LYS	1	0.840	0.916	45.162	0.050	0.050	0.000	0.000	0.000	0.000
555	A	624	GLY	0	0.025	0.014	46.644	0.002	0.002	0.000	0.000	0.000	0.000
556	A	625	ASP	-1	-0.787	-0.927	47.637	-0.046	-0.046	0.000	0.000	0.000	0.000
557	A	626	TYR	0	-0.074	-0.044	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	627	SER	-1	-0.751	-0.855	48.266	-0.041	-0.041	0.000	0.000	0.000	0.000
559	A	628	LEU	0	-0.120	-0.069	42.172	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	629	LEU	0	-0.003	0.003	46.395	0.002	0.002	0.000	0.000	0.000	0.000
561	A	630	GLN	0	0.006	-0.002	42.961	0.000	0.000	0.000	0.000	0.000	0.000
562	A	631	PHE	0	0.040	0.007	47.267	0.002	0.002	0.000	0.000	0.000	0.000
563	A	632	VAL	0	0.002	0.004	47.289	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	633	ALA	0	0.025	0.001	49.339	0.000	0.000	0.000	0.000	0.000	0.000
565	A	634	GLU	-1	-0.823	-0.902	50.361	-0.018	-0.018	0.000	0.000	0.000	0.000
566	A	635	ARG	1	0.942	0.975	52.666	0.012	0.012	0.000	0.000	0.000	0.000
567	A	636	ASN	0	-0.020	0.001	54.150	0.002	0.002	0.000	0.000	0.000	0.000
568	A	637	GLY	0	0.024	0.015	57.059	0.000	0.000	0.000	0.000	0.000	0.000
569	A	638	ASP	-1	-0.896	-0.944	59.252	-0.011	-0.011	0.000	0.000	0.000	0.000
570	A	639	LYS	1	0.792	0.868	60.439	0.012	0.012	0.000	0.000	0.000	0.000
571	A	640	VAL	0	-0.023	-0.009	54.610	0.000	0.000	0.000	0.000	0.000	0.000
572	A	641	THR	-1	-0.812	-0.866	56.030	-0.018	-0.018	0.000	0.000	0.000	0.000
573	A	642	VAL	0	-0.039	-0.051	52.466	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	643	LYN	0	0.000	0.001	53.005	0.000	0.000	0.000	0.000	0.000	0.000
575	A	644	LEU	0	-0.010	-0.008	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	645	THR	0	0.003	-0.002	47.559	0.001	0.001	0.000	0.000	0.000	0.000
577	A	646	LYS	1	0.848	0.908	46.975	0.032	0.032	0.000	0.000	0.000	0.000
578	A	647	LYN	0	-0.023	-0.011	49.443	0.000	0.000	0.000	0.000	0.000	0.000
579	A	648	THR	0	-0.012	0.006	44.482	0.000	0.000	0.000	0.000	0.000	0.000
580	A	649	GLY	0	0.026	0.015	47.693	0.000	0.000	0.000	0.000	0.000	0.000
581	A	650	LYN	0	0.030	0.009	48.784	0.003	0.003	0.000	0.000	0.000	0.000
582	A	651	TYR	0	-0.039	0.015	51.054	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	652	ASN	0	-0.059	-0.037	52.745	0.001	0.001	0.000	0.000	0.000	0.000
584	A	653	THR	0	-0.067	-0.042	54.789	0.002	0.002	0.000	0.000	0.000	0.000
585	A	654	GLU	-1	-0.820	-0.889	53.116	-0.038	-0.038	0.000	0.000	0.000	0.000
586	A	655	ASN	0	-0.078	-0.061	53.089	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	656	LYS	1	0.920	0.950	49.295	0.048	0.048	0.000	0.000	0.000	0.000
588	A	657	ASP	-1	-0.907	-0.927	54.007	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:SER)