FMO DATABASE

FMODB ID: ZV6MN

Calculation Name: 3LF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LF7

Chain ID: A

ChEMBL ID:

UniProt ID: Q1W3Z7

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	633
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14391915.941705
FMO2-HF: Nuclear repulsion	14154005.911853
FMO2-HF: Total energy	-237910.029853
FMO2-MP2: Total energy	-238621.462225

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:21:TYR)

Summations of interaction energy for fragment #1(A:21:TYR)

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.
-17.983	-6.766	7.462	-4.726	-13.955	0.023

Interaction energy analysis for fragmet #1(A:21:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.026

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	23	LEU	0	-0.002	-0.007	2.059	-5.495	-0.636	5.111	-3.392	-6.578	0.006
4	A	24	ASP	-1	-0.797	-0.849	2.678	-2.292	-1.374	0.382	0.295	-1.595	0.008
5	A	25	THR	0	-0.044	-0.071	4.350	0.301	0.530	-0.001	-0.027	-0.202	0.000
6	A	26	THR	0	-0.088	-0.076	6.216	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	27	ALA	0	-0.035	-0.020	4.296	-0.171	-0.108	-0.001	-0.006	-0.055	0.000
8	A	28	PRO	0	-0.047	-0.032	5.768	0.150	0.150	0.000	0.000	0.000	0.000
9	A	29	PRO	0	0.016	0.035	4.139	0.271	0.544	-0.001	-0.042	-0.231	0.000
10	A	30	PRO	0	-0.026	-0.014	2.956	-1.828	0.134	0.392	-0.649	-1.706	0.006
11	A	31	THR	0	0.009	-0.008	5.860	-0.507	-0.455	-0.001	-0.001	-0.050	0.000
12	A	32	ASN	0	0.061	0.042	8.337	-0.197	-0.197	0.000	0.000	0.000	0.000
13	A	33	LEU	0	0.042	0.017	5.184	-0.250	-0.250	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.024	0.007	6.877	-0.406	-0.406	0.000	0.000	0.000	0.000
15	A	35	THR	0	-0.134	-0.059	6.441	0.154	0.154	0.000	0.000	0.000	0.000
16	A	36	LEU	0	-0.031	-0.003	2.271	-1.925	-0.708	1.415	-0.470	-2.162	0.002
17	A	37	PRO	0	0.008	0.009	4.194	0.534	0.700	-0.001	-0.014	-0.150	0.000
18	A	38	ASN	0	0.060	0.024	7.216	-0.285	-0.285	0.000	0.000	0.000	0.000
19	A	39	ASN	0	-0.009	-0.016	9.912	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	40	THR	0	-0.038	-0.025	3.696	-0.179	0.016	0.002	-0.033	-0.165	0.000
21	A	41	LEU	0	-0.031	-0.031	4.791	-0.392	-0.320	-0.001	-0.004	-0.067	0.000
22	A	42	PHE	0	-0.046	0.003	7.898	0.287	0.287	0.000	0.000	0.000	0.000
23	A	43	HIS	0	0.010	-0.022	10.729	0.154	0.154	0.000	0.000	0.000	0.000
24	A	44	LEU	0	-0.037	0.006	6.299	0.078	0.078	0.000	0.000	0.000	0.000
25	A	45	TRP	0	0.022	-0.003	9.138	0.038	0.038	0.000	0.000	0.000	0.000
26	A	46	ARG	1	0.869	0.951	12.849	0.620	0.620	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.005	0.021	15.534	0.018	0.018	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.840	0.906	18.637	0.277	0.277	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.014	-0.012	21.182	0.024	0.024	0.000	0.000	0.000	0.000
30	A	50	HIS	1	0.769	0.872	22.678	0.304	0.304	0.000	0.000	0.000	0.000
31	A	51	ILE	0	0.035	0.022	24.426	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.034	0.015	19.602	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	53	PRO	0	0.069	0.053	22.055	0.018	0.018	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.002	0.007	21.730	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.950	-0.986	18.360	-0.417	-0.417	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.023	0.010	18.370	0.043	0.043	0.000	0.000	0.000	0.000
37	A	57	GLN	0	0.036	0.002	19.920	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	58	ILE	0	-0.033	0.028	21.650	0.031	0.031	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.009	0.006	24.687	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	60	ASP	-1	-0.751	-0.858	27.430	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	61	PRO	0	-0.004	0.004	30.146	0.000	0.000	0.000	0.000	0.000	0.000
42	A	62	CYS	0	-0.105	-0.068	31.922	0.011	0.011	0.000	0.000	0.000	0.000
43	A	63	ALA	0	-0.030	-0.015	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	64	HIS	0	0.043	0.052	33.439	0.005	0.005	0.000	0.000	0.000	0.000
45	A	65	TYR	0	-0.051	-0.053	38.285	0.012	0.012	0.000	0.000	0.000	0.000
46	A	66	THR	0	0.042	0.043	40.772	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	67	ASP	-1	-0.861	-0.937	42.891	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.023	-0.021	44.636	0.002	0.002	0.000	0.000	0.000	0.000
49	A	69	SER	0	-0.070	-0.025	47.488	0.004	0.004	0.000	0.000	0.000	0.000
50	A	70	THR	0	-0.012	-0.011	43.814	0.001	0.001	0.000	0.000	0.000	0.000
51	A	71	GLY	0	-0.001	0.015	45.108	0.001	0.001	0.000	0.000	0.000	0.000
52	A	72	LEU	0	0.015	0.000	39.429	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.002	-0.001	36.215	0.003	0.003	0.000	0.000	0.000	0.000
54	A	74	HIS	0	-0.040	-0.029	36.924	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.005	-0.002	31.730	0.003	0.003	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.057	0.015	33.095	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	77	PHE	0	-0.020	-0.020	26.796	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	78	LEU	0	0.003	0.038	29.587	0.001	0.001	0.000	0.000	0.000	0.000
59	A	79	HIS	1	0.836	0.894	22.981	0.304	0.304	0.000	0.000	0.000	0.000
60	A	80	ASP	-1	-0.852	-0.933	22.824	-0.353	-0.353	0.000	0.000	0.000	0.000
61	A	81	GLY	0	-0.022	-0.002	25.226	0.008	0.008	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.913	-0.958	28.268	-0.187	-0.187	0.000	0.000	0.000	0.000
63	A	83	GLY	0	0.011	-0.011	30.141	0.012	0.012	0.000	0.000	0.000	0.000
64	A	84	ILE	0	-0.034	-0.003	31.095	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	85	ALA	0	0.020	0.022	29.258	0.009	0.009	0.000	0.000	0.000	0.000
66	A	86	GLY	0	0.010	-0.004	31.274	0.004	0.004	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.005	0.004	30.565	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	88	THR	0	-0.039	-0.004	32.692	0.011	0.011	0.000	0.000	0.000	0.000
69	A	89	THR	0	0.058	0.020	33.877	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	90	ALA	0	0.011	-0.012	35.639	0.006	0.006	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.013	-0.015	34.854	0.001	0.001	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.022	0.021	34.418	0.002	0.002	0.000	0.000	0.000	0.000
73	A	93	ALA	0	-0.004	0.015	32.324	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	THR	0	0.009	0.008	30.120	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	95	TYR	0	-0.019	-0.009	29.056	0.013	0.013	0.000	0.000	0.000	0.000
76	A	96	THR	0	-0.011	-0.001	30.136	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.807	-0.887	27.356	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	98	THR	0	-0.016	0.001	30.636	0.011	0.011	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.064	-0.042	31.703	0.010	0.010	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.868	-0.940	28.315	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.051	-0.032	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	102	GLY	0	0.041	0.022	26.261	0.003	0.003	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.012	0.004	27.239	0.001	0.001	0.000	0.000	0.000	0.000
84	A	104	PHE	0	0.014	0.002	27.811	0.003	0.003	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.061	-0.028	32.102	0.012	0.012	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.027	-0.027	35.066	0.012	0.012	0.000	0.000	0.000	0.000
87	A	107	GLN	0	-0.004	0.012	30.908	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	PRO	0	0.018	0.032	33.513	0.014	0.014	0.000	0.000	0.000	0.000
89	A	109	GLY	0	0.009	0.011	36.573	0.000	0.000	0.000	0.000	0.000	0.000
90	A	110	GLY	0	-0.075	-0.035	38.749	0.007	0.007	0.000	0.000	0.000	0.000
91	A	111	LYS	1	0.915	0.932	42.127	0.079	0.079	0.000	0.000	0.000	0.000
92	A	112	ASN	0	0.019	-0.003	44.331	0.004	0.004	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.767	-0.847	39.185	-0.124	-0.124	0.000	0.000	0.000	0.000
94	A	114	PRO	0	-0.051	0.000	39.200	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.036	-0.014	35.723	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	116	ALA	0	0.039	-0.002	34.174	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.012	-0.002	34.704	0.011	0.011	0.000	0.000	0.000	0.000
98	A	118	PHE	0	0.004	0.001	33.767	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	119	ASH	0	0.042	-0.030	34.393	0.001	0.001	0.000	0.000	0.000	0.000
100	A	120	GLY	0	0.037	0.002	36.759	0.008	0.008	0.000	0.000	0.000	0.000
101	A	121	ALA	0	0.011	0.026	39.011	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	122	VAL	0	0.012	0.003	40.994	0.004	0.004	0.000	0.000	0.000	0.000
103	A	123	ILE	0	-0.005	0.029	43.569	0.001	0.001	0.000	0.000	0.000	0.000
104	A	124	PRO	0	0.006	-0.012	45.756	0.001	0.001	0.000	0.000	0.000	0.000
105	A	125	VAL	0	-0.009	-0.006	47.446	0.001	0.001	0.000	0.000	0.000	0.000
106	A	126	GLY	0	0.033	0.011	50.166	0.002	0.002	0.000	0.000	0.000	0.000
107	A	127	VAL	0	0.032	0.012	50.492	0.004	0.004	0.000	0.000	0.000	0.000
108	A	128	ASN	0	-0.067	-0.036	51.183	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	ASN	0	-0.052	-0.023	52.933	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	THR	0	-0.033	-0.014	47.975	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	131	PRO	0	0.069	0.033	44.397	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.042	-0.012	45.815	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	LEU	0	0.016	0.019	39.418	0.000	0.000	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.015	-0.001	43.518	0.004	0.004	0.000	0.000	0.000	0.000
115	A	135	TYR	0	-0.025	-0.065	39.385	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	136	THR	0	0.038	0.016	39.362	0.005	0.005	0.000	0.000	0.000	0.000
117	A	137	SER	0	-0.062	-0.023	39.343	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	138	VAL	0	0.046	0.017	37.257	0.006	0.006	0.000	0.000	0.000	0.000
119	A	139	SER	0	-0.031	-0.033	39.793	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PHE	0	-0.081	-0.040	40.414	0.004	0.004	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.046	0.044	33.729	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	142	PRO	0	-0.039	-0.023	35.487	0.004	0.004	0.000	0.000	0.000	0.000
123	A	143	ILE	0	0.007	-0.009	36.293	0.009	0.009	0.000	0.000	0.000	0.000
124	A	144	HIS	0	0.057	0.066	34.276	0.001	0.001	0.000	0.000	0.000	0.000
125	A	145	TRP	0	0.055	0.024	36.389	0.013	0.013	0.000	0.000	0.000	0.000
126	A	146	SER	0	-0.061	-0.045	37.634	0.006	0.006	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.067	-0.038	38.033	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	PRO	0	-0.019	-0.019	41.551	0.001	0.001	0.000	0.000	0.000	0.000
129	A	149	TYR	0	0.042	0.008	42.227	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	150	THR	0	-0.014	0.006	42.603	0.008	0.008	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.813	0.902	44.998	0.075	0.075	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.039	0.007	46.794	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.044	-0.040	41.338	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.692	-0.822	39.682	-0.135	-0.135	0.000	0.000	0.000	0.000
135	A	155	THR	0	-0.026	0.007	43.013	0.006	0.006	0.000	0.000	0.000	0.000
136	A	156	GLN	0	0.104	0.066	43.671	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.024	-0.028	43.973	0.008	0.008	0.000	0.000	0.000	0.000
138	A	158	LEU	0	0.005	0.006	45.013	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	159	ALA	0	0.012	0.007	42.731	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	VAL	0	-0.032	-0.013	44.704	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.026	0.033	42.793	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	162	ARG	1	0.814	0.869	42.575	0.093	0.093	0.000	0.000	0.000	0.000
143	A	163	ASP	-1	-0.907	-0.965	40.148	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.005	-0.007	41.053	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.025	0.015	40.698	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	166	ARG	1	0.877	0.954	37.065	0.109	0.109	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.903	0.945	36.863	0.101	0.101	0.000	0.000	0.000	0.000
148	A	168	PHE	0	-0.005	-0.001	38.942	0.007	0.007	0.000	0.000	0.000	0.000
149	A	169	ASP	-1	-0.798	-0.868	40.731	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.831	0.899	39.043	0.128	0.128	0.000	0.000	0.000	0.000
151	A	171	LEU	0	-0.025	-0.009	44.523	0.004	0.004	0.000	0.000	0.000	0.000
152	A	172	ASP	-1	-0.973	-0.986	47.906	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	173	GLN	0	-0.073	-0.039	49.387	0.007	0.007	0.000	0.000	0.000	0.000
154	A	174	GLY	0	0.020	0.023	49.099	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	175	PRO	0	-0.014	0.003	47.131	0.001	0.001	0.000	0.000	0.000	0.000
156	A	176	VAL	0	0.003	0.003	48.863	0.003	0.003	0.000	0.000	0.000	0.000
157	A	177	ILE	0	-0.004	0.007	48.827	0.003	0.003	0.000	0.000	0.000	0.000
158	A	178	ALA	0	-0.042	-0.042	48.755	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.813	-0.892	49.613	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	180	HIS	1	0.890	0.984	48.086	0.085	0.085	0.000	0.000	0.000	0.000
161	A	181	PRO	0	0.029	0.012	49.982	0.004	0.004	0.000	0.000	0.000	0.000
162	A	182	PHE	0	0.016	-0.010	53.146	0.000	0.000	0.000	0.000	0.000	0.000
163	A	183	ALA	0	-0.060	-0.032	55.209	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	VAL	0	0.047	0.041	50.822	0.001	0.001	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-0.940	-0.973	49.081	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	186	VAL	0	-0.010	-0.002	45.672	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	187	THR	0	-0.028	-0.010	42.594	0.001	0.001	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.057	-0.035	40.638	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	189	PHE	0	-0.030	-0.025	42.411	0.006	0.006	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.810	0.893	36.657	0.151	0.151	0.000	0.000	0.000	0.000
171	A	191	ASP	-1	-0.791	-0.905	37.695	-0.151	-0.151	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.073	-0.008	40.128	0.003	0.003	0.000	0.000	0.000	0.000
173	A	193	PHE	0	0.024	0.024	40.902	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.056	-0.040	43.767	0.005	0.005	0.000	0.000	0.000	0.000
175	A	195	PHE	0	-0.012	-0.015	46.162	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	196	ARG	1	0.936	0.972	48.721	0.077	0.077	0.000	0.000	0.000	0.000
177	A	197	SER	0	0.024	0.011	51.704	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	ALA	0	0.064	0.043	54.230	0.002	0.002	0.000	0.000	0.000	0.000
179	A	199	ARG	1	0.964	0.983	56.284	0.064	0.064	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.007	0.006	52.976	0.002	0.002	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.746	-0.849	57.410	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	202	VAL	0	-0.053	-0.023	59.741	0.002	0.002	0.000	0.000	0.000	0.000
183	A	203	LEU	0	-0.033	-0.016	58.378	0.002	0.002	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.047	-0.018	58.158	0.001	0.001	0.000	0.000	0.000	0.000
185	A	205	SER	0	-0.132	-0.054	62.466	0.002	0.002	0.000	0.000	0.000	0.000
186	A	206	LEU	0	-0.038	-0.015	65.361	0.002	0.002	0.000	0.000	0.000	0.000
187	A	207	ASP	-1	-0.887	-0.952	67.311	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-0.873	-0.958	67.272	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.959	-0.994	68.038	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	210	VAL	0	-0.036	-0.006	69.187	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	ALA	0	0.003	0.000	64.773	0.000	0.000	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.852	0.956	65.069	0.049	0.049	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.069	-0.032	66.422	0.000	0.000	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.830	-0.939	62.300	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	215	THR	0	-0.049	-0.012	65.408	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	216	ALA	0	-0.033	-0.073	67.658	0.000	0.000	0.000	0.000	0.000	0.000
197	A	217	VAL	0	-0.006	0.010	62.646	0.000	0.000	0.000	0.000	0.000	0.000
198	A	218	GLN	0	0.041	0.019	60.714	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	219	GLN	0	-0.021	0.024	64.224	0.000	0.000	0.000	0.000	0.000	0.000
200	A	220	ALA	0	-0.039	-0.011	65.226	0.000	0.000	0.000	0.000	0.000	0.000
201	A	221	VAL	0	-0.004	-0.005	59.610	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.863	-0.925	61.486	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	223	GLY	0	-0.092	-0.039	63.311	0.000	0.000	0.000	0.000	0.000	0.000
204	A	224	TRP	0	-0.088	-0.045	54.837	0.000	0.000	0.000	0.000	0.000	0.000
205	A	225	THR	0	-0.029	-0.016	59.855	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.852	-0.940	52.038	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.863	0.927	56.432	0.059	0.059	0.000	0.000	0.000	0.000
208	A	228	ASN	0	-0.052	-0.032	57.203	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	229	ALA	0	0.051	0.049	56.336	0.001	0.001	0.000	0.000	0.000	0.000
210	A	230	PRO	0	-0.081	-0.033	56.269	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	231	TRP	0	-0.028	-0.024	48.379	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	232	TYR	0	0.007	-0.034	51.256	0.002	0.002	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.038	-0.037	46.796	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.044	0.038	45.884	0.004	0.004	0.000	0.000	0.000	0.000
215	A	235	VAL	0	-0.037	-0.020	44.184	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	236	SER	0	0.003	-0.001	41.176	0.004	0.004	0.000	0.000	0.000	0.000
217	A	237	GLY	0	0.032	0.008	42.329	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	238	GLY	0	0.085	0.050	43.368	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	239	VAL	0	-0.026	0.008	45.704	0.001	0.001	0.000	0.000	0.000	0.000
220	A	240	HIS	0	0.005	-0.004	43.851	0.001	0.001	0.000	0.000	0.000	0.000
221	A	241	GLY	0	-0.082	-0.043	47.854	0.004	0.004	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.051	-0.017	49.346	0.004	0.004	0.000	0.000	0.000	0.000
223	A	243	GLY	0	0.022	0.000	46.851	0.001	0.001	0.000	0.000	0.000	0.000
224	A	244	PRO	0	-0.029	0.012	43.210	0.001	0.001	0.000	0.000	0.000	0.000
225	A	245	ALA	0	0.054	0.008	45.271	0.005	0.005	0.000	0.000	0.000	0.000
226	A	246	GLN	0	-0.004	0.012	43.386	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	247	PHE	0	-0.026	-0.022	46.165	0.005	0.005	0.000	0.000	0.000	0.000
228	A	248	LEU	0	0.015	0.021	48.915	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	249	TYR	0	-0.011	-0.012	49.626	0.003	0.003	0.000	0.000	0.000	0.000
230	A	250	ARG	1	0.966	0.993	52.580	0.061	0.061	0.000	0.000	0.000	0.000
231	A	251	GLN	0	-0.022	0.000	54.151	0.001	0.001	0.000	0.000	0.000	0.000
232	A	252	ASN	0	0.020	-0.007	56.017	0.002	0.002	0.000	0.000	0.000	0.000
233	A	253	GLY	0	-0.034	-0.014	59.105	0.001	0.001	0.000	0.000	0.000	0.000
234	A	254	GLY	0	-0.034	-0.010	59.246	0.001	0.001	0.000	0.000	0.000	0.000
235	A	255	ASN	0	0.000	0.017	60.225	0.000	0.000	0.000	0.000	0.000	0.000
236	A	256	ALA	0	0.080	0.028	57.205	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	257	SER	0	-0.120	-0.061	56.586	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.876	-0.934	57.296	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	259	PHE	0	0.030	0.003	52.125	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	260	GLN	0	-0.054	-0.020	52.925	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	261	TYR	0	-0.037	-0.024	54.466	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	262	TRP	0	-0.001	-0.011	51.185	0.000	0.000	0.000	0.000	0.000	0.000
243	A	263	GLU	-1	-0.875	-0.929	54.972	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	264	TYR	0	0.007	-0.003	52.241	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.022	-0.028	54.901	0.003	0.003	0.000	0.000	0.000	0.000
246	A	266	GLY	0	0.047	0.012	55.087	0.002	0.002	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.937	-0.983	51.213	-0.083	-0.083	0.000	0.000	0.000	0.000
248	A	268	TRP	0	-0.024	-0.013	48.226	0.003	0.003	0.000	0.000	0.000	0.000
249	A	269	TRP	0	-0.009	-0.007	44.370	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	270	GLN	0	0.010	0.006	48.769	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	271	GLU	-1	-0.822	-0.897	46.799	-0.083	-0.083	0.000	0.000	0.000	0.000
252	A	272	ALA	0	-0.008	0.003	48.305	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	273	THR	0	0.013	-0.012	44.824	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	274	ASN	0	-0.091	-0.037	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	275	SER	0	0.004	0.014	43.881	0.001	0.001	0.000	0.000	0.000	0.000
256	A	276	SER	0	0.007	-0.021	43.296	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	277	TRP	0	-0.026	0.008	44.298	0.004	0.004	0.000	0.000	0.000	0.000
258	A	278	GLY	0	0.049	0.025	45.359	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	279	ASP	-1	-0.970	-0.976	47.572	-0.071	-0.071	0.000	0.000	0.000	0.000
260	A	280	GLU	-1	-1.043	-1.033	45.190	-0.077	-0.077	0.000	0.000	0.000	0.000
261	A	281	GLY	0	-0.043	0.005	42.773	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	282	THR	0	-0.043	-0.025	41.113	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	283	TRP	0	-0.008	-0.036	40.212	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.020	-0.006	39.879	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	285	GLY	0	0.033	0.041	38.207	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	286	ARG	1	0.850	0.902	38.977	0.112	0.112	0.000	0.000	0.000	0.000
267	A	287	TRP	0	0.049	0.025	40.012	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	288	GLY	0	-0.007	0.007	40.040	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	289	PHE	0	-0.021	-0.048	39.564	0.008	0.008	0.000	0.000	0.000	0.000
270	A	290	ASN	0	-0.030	-0.026	38.457	0.011	0.011	0.000	0.000	0.000	0.000
271	A	291	PHE	0	0.018	0.022	39.675	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.805	-0.867	34.891	-0.172	-0.172	0.000	0.000	0.000	0.000
273	A	293	THR	0	0.019	-0.007	35.021	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	294	GLY	0	-0.011	0.023	38.216	0.000	0.000	0.000	0.000	0.000	0.000
275	A	295	ASN	0	-0.027	-0.005	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	296	VAL	0	0.022	0.001	42.115	0.001	0.001	0.000	0.000	0.000	0.000
277	A	297	LEU	0	-0.065	-0.037	41.547	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	298	PHE	0	0.059	0.026	45.990	0.003	0.003	0.000	0.000	0.000	0.000
279	A	299	LEU	0	-0.018	0.005	43.727	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	300	THR	0	0.074	0.065	48.264	0.002	0.002	0.000	0.000	0.000	0.000
281	A	301	GLU	-1	-0.870	-0.939	48.278	-0.073	-0.073	0.000	0.000	0.000	0.000
282	A	302	GLU	-1	-0.999	-1.002	47.968	-0.073	-0.073	0.000	0.000	0.000	0.000
283	A	303	GLY	0	-0.079	-0.053	45.729	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	304	HIS	0	-0.021	-0.017	45.699	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	305	ASP	-1	-0.784	-0.882	47.761	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	306	PRO	0	-0.026	-0.015	50.890	0.000	0.000	0.000	0.000	0.000	0.000
287	A	307	GLN	0	-0.086	-0.061	52.534	0.001	0.001	0.000	0.000	0.000	0.000
288	A	308	THR	0	-0.048	-0.039	54.941	0.001	0.001	0.000	0.000	0.000	0.000
289	A	309	GLY	0	-0.018	0.001	51.362	0.000	0.000	0.000	0.000	0.000	0.000
290	A	310	GLU	-1	-0.843	-0.935	50.349	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	311	VAL	0	-0.017	-0.011	49.246	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	312	PHE	0	0.007	-0.009	44.482	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	313	VAL	0	-0.006	0.004	43.294	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	314	THR	0	0.010	0.001	38.534	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	315	LEU	0	-0.066	-0.040	38.863	0.002	0.002	0.000	0.000	0.000	0.000
296	A	316	GLY	0	0.056	0.026	35.716	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	317	THR	0	-0.033	-0.008	36.437	0.004	0.004	0.000	0.000	0.000	0.000
298	A	318	GLU	-1	-0.759	-0.844	34.843	-0.168	-0.168	0.000	0.000	0.000	0.000
299	A	319	GLY	0	0.039	-0.001	35.379	0.011	0.011	0.000	0.000	0.000	0.000
300	A	320	SER	0	-0.039	-0.052	35.341	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	321	GLY	0	0.000	0.029	35.711	0.007	0.007	0.000	0.000	0.000	0.000
302	A	322	LEU	0	-0.020	0.009	37.196	0.001	0.001	0.000	0.000	0.000	0.000
303	A	323	PRO	0	-0.041	-0.049	38.295	0.002	0.002	0.000	0.000	0.000	0.000
304	A	324	ILE	0	0.057	0.028	37.717	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	325	VAL	0	-0.013	-0.001	32.819	0.005	0.005	0.000	0.000	0.000	0.000
306	A	326	PRO	0	-0.035	-0.037	35.168	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	327	GLN	0	-0.052	-0.041	33.597	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	328	VAL	0	0.023	0.032	30.443	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	329	SER	0	-0.043	-0.037	31.979	0.013	0.013	0.000	0.000	0.000	0.000
310	A	330	SER	0	0.001	-0.018	30.850	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	331	ILE	0	-0.041	-0.006	30.618	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	332	HIS	1	0.918	0.967	29.924	0.213	0.213	0.000	0.000	0.000	0.000
313	A	333	ASP	-1	-0.783	-0.882	31.747	-0.161	-0.161	0.000	0.000	0.000	0.000
314	A	334	MET	0	-0.021	0.018	32.550	0.000	0.000	0.000	0.000	0.000	0.000
315	A	335	LEU	0	-0.015	-0.002	34.591	0.002	0.002	0.000	0.000	0.000	0.000
316	A	336	TRP	0	0.021	0.002	38.198	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	337	ALA	0	0.021	0.005	41.043	0.002	0.002	0.000	0.000	0.000	0.000
318	A	338	ALA	0	0.010	0.012	44.777	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	339	GLY	0	0.033	0.012	47.848	0.001	0.001	0.000	0.000	0.000	0.000
320	A	340	GLU	-1	-0.843	-0.898	51.469	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	341	VAL	0	-0.070	-0.048	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.020	0.007	55.832	0.002	0.002	0.000	0.000	0.000	0.000
323	A	343	VAL	0	-0.050	-0.027	58.785	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	344	GLY	0	0.009	-0.008	59.993	0.000	0.000	0.000	0.000	0.000	0.000
325	A	345	SER	0	0.010	-0.022	60.931	0.003	0.003	0.000	0.000	0.000	0.000
326	A	346	GLU	-1	-1.003	-1.021	62.911	-0.049	-0.049	0.000	0.000	0.000	0.000
327	A	347	GLN	0	0.033	0.060	60.138	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-1.044	-1.019	63.333	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	349	GLY	0	0.000	0.003	59.551	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	350	ALA	0	-0.014	0.000	55.939	0.001	0.001	0.000	0.000	0.000	0.000
331	A	351	LYS	1	0.938	0.969	57.945	0.060	0.060	0.000	0.000	0.000	0.000
332	A	352	VAL	0	-0.026	-0.001	55.303	0.002	0.002	0.000	0.000	0.000	0.000
333	A	353	GLU	-1	-0.901	-0.967	54.909	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	354	PHE	0	-0.022	-0.014	47.708	0.002	0.002	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.006	-0.006	52.429	0.000	0.000	0.000	0.000	0.000	0.000
336	A	356	PRO	0	-0.021	-0.007	48.214	0.001	0.001	0.000	0.000	0.000	0.000
337	A	357	SER	0	-0.018	-0.012	50.250	0.002	0.002	0.000	0.000	0.000	0.000
338	A	358	MET	0	-0.038	0.008	47.166	0.001	0.001	0.000	0.000	0.000	0.000
339	A	359	ALA	0	0.011	0.007	43.505	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	360	GLY	0	0.044	0.030	40.871	0.003	0.003	0.000	0.000	0.000	0.000
341	A	361	PHE	0	-0.005	0.007	34.589	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	362	LEU	0	-0.085	-0.034	34.426	0.003	0.003	0.000	0.000	0.000	0.000
343	A	363	ASP	-1	-0.730	-0.875	29.394	-0.214	-0.214	0.000	0.000	0.000	0.000
344	A	364	TRP	0	0.040	0.022	31.782	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	365	GLY	0	-0.014	0.006	27.603	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	366	PHE	0	0.004	-0.007	25.051	0.000	0.000	0.000	0.000	0.000	0.000
347	A	367	SER	0	-0.043	-0.015	23.408	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	368	ALA	0	-0.009	0.004	25.647	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	369	TYR	0	-0.092	-0.087	28.178	0.012	0.012	0.000	0.000	0.000	0.000
350	A	370	ALA	0	0.031	0.008	30.879	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	371	ALA	0	0.010	-0.011	33.019	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	372	ALA	0	0.004	0.023	34.253	0.009	0.009	0.000	0.000	0.000	0.000
353	A	373	GLY	0	-0.024	-0.023	35.634	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	374	LYS	1	0.804	0.888	38.210	0.116	0.116	0.000	0.000	0.000	0.000
355	A	375	VAL	0	0.048	0.033	41.122	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	376	LEU	0	-0.043	-0.023	39.774	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	377	PRO	0	0.008	-0.002	43.279	0.003	0.003	0.000	0.000	0.000	0.000
358	A	378	ALA	0	0.091	0.067	45.865	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	379	SER	0	-0.118	-0.065	47.926	0.000	0.000	0.000	0.000	0.000	0.000
360	A	380	SER	0	0.003	-0.018	43.383	0.000	0.000	0.000	0.000	0.000	0.000
361	A	381	ALA	0	0.001	-0.021	42.636	0.002	0.002	0.000	0.000	0.000	0.000
362	A	382	VAL	0	-0.020	0.004	38.904	0.001	0.001	0.000	0.000	0.000	0.000
363	A	383	SER	0	0.023	0.014	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	384	LYS	1	0.889	0.963	44.141	0.077	0.077	0.000	0.000	0.000	0.000
365	A	385	THR	0	-0.073	-0.023	41.222	0.004	0.004	0.000	0.000	0.000	0.000
366	A	386	SER	0	-0.074	-0.064	41.126	0.004	0.004	0.000	0.000	0.000	0.000
367	A	387	GLY	0	-0.009	0.005	43.058	0.002	0.002	0.000	0.000	0.000	0.000
368	A	388	VAL	0	-0.068	-0.033	43.048	0.002	0.002	0.000	0.000	0.000	0.000
369	A	389	GLU	-1	-0.938	-0.981	46.403	-0.066	-0.066	0.000	0.000	0.000	0.000
370	A	390	VAL	0	-0.027	-0.004	47.129	0.002	0.002	0.000	0.000	0.000	0.000
371	A	391	ASP	-1	-0.840	-0.908	47.098	-0.085	-0.085	0.000	0.000	0.000	0.000
372	A	392	ARG	1	0.792	0.874	40.105	0.106	0.106	0.000	0.000	0.000	0.000
373	A	393	TYR	0	0.033	0.013	39.962	0.002	0.002	0.000	0.000	0.000	0.000
374	A	394	VAL	0	-0.029	-0.008	36.138	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	395	SER	0	0.013	-0.005	36.107	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	396	PHE	0	0.007	-0.006	31.239	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	397	VAL	0	0.063	0.028	29.266	0.002	0.002	0.000	0.000	0.000	0.000
378	A	398	TRP	0	-0.009	-0.010	25.263	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	399	LEU	0	0.015	0.016	21.664	0.009	0.009	0.000	0.000	0.000	0.000
380	A	400	THR	0	0.011	0.019	23.117	-0.043	-0.043	0.000	0.000	0.000	0.000
381	A	401	GLY	0	-0.003	-0.030	19.531	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	402	ASP	-1	-0.857	-0.934	18.470	-0.475	-0.475	0.000	0.000	0.000	0.000
383	A	403	GLN	0	0.026	0.001	20.080	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	404	TYR	0	-0.031	-0.049	23.106	0.021	0.021	0.000	0.000	0.000	0.000
385	A	405	GLU	-1	-0.967	-0.974	22.379	-0.282	-0.282	0.000	0.000	0.000	0.000
386	A	406	GLN	0	-0.087	-0.034	23.434	0.024	0.024	0.000	0.000	0.000	0.000
387	A	407	ALA	0	-0.035	-0.003	18.372	0.003	0.003	0.000	0.000	0.000	0.000
388	A	408	ASP	-1	-0.932	-0.963	18.913	-0.344	-0.344	0.000	0.000	0.000	0.000
389	A	409	GLY	0	-0.017	-0.017	16.204	-0.028	-0.028	0.000	0.000	0.000	0.000
390	A	410	PHE	0	0.009	-0.006	13.018	-0.110	-0.110	0.000	0.000	0.000	0.000
391	A	411	PRO	0	-0.020	0.016	9.296	0.027	0.027	0.000	0.000	0.000	0.000
392	A	412	THR	0	0.047	-0.002	11.119	-0.163	-0.163	0.000	0.000	0.000	0.000
393	A	413	ALA	0	-0.002	0.005	12.177	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	414	GLN	0	-0.021	-0.019	7.243	0.161	0.161	0.000	0.000	0.000	0.000
395	A	415	GLN	0	-0.005	0.014	9.246	-0.230	-0.230	0.000	0.000	0.000	0.000
396	A	416	GLY	0	0.051	0.019	11.238	0.067	0.067	0.000	0.000	0.000	0.000
397	A	417	TRP	0	-0.074	-0.039	13.782	0.149	0.149	0.000	0.000	0.000	0.000
398	A	418	THR	0	-0.059	-0.039	15.976	-0.068	-0.068	0.000	0.000	0.000	0.000
399	A	419	GLY	0	0.083	0.044	18.575	0.044	0.044	0.000	0.000	0.000	0.000
400	A	420	SER	0	-0.048	-0.047	20.760	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	421	LEU	0	-0.011	0.026	22.916	0.012	0.012	0.000	0.000	0.000	0.000
402	A	422	LEU	0	-0.025	-0.013	25.109	-0.020	-0.020	0.000	0.000	0.000	0.000
403	A	423	LEU	0	-0.067	-0.041	26.760	0.008	0.008	0.000	0.000	0.000	0.000
404	A	424	PRO	0	0.016	0.013	29.192	0.006	0.006	0.000	0.000	0.000	0.000
405	A	425	ARG	1	0.830	0.901	29.315	0.195	0.195	0.000	0.000	0.000	0.000
406	A	426	GLU	-1	-0.796	-0.881	35.178	-0.109	-0.109	0.000	0.000	0.000	0.000
407	A	427	LEU	0	-0.018	-0.012	37.563	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	428	LYS	1	0.941	0.959	40.968	0.095	0.095	0.000	0.000	0.000	0.000
409	A	429	VAL	0	0.002	0.019	44.375	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	430	GLN	0	-0.070	-0.045	43.371	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	431	THR	0	0.039	0.016	45.986	0.000	0.000	0.000	0.000	0.000	0.000
412	A	432	VAL	0	-0.002	0.011	45.813	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.909	-0.962	48.504	-0.062	-0.062	0.000	0.000	0.000	0.000
414	A	434	ASN	0	-0.032	-0.011	51.116	0.001	0.001	0.000	0.000	0.000	0.000
415	A	435	VAL	0	0.044	0.022	49.678	0.000	0.000	0.000	0.000	0.000	0.000
416	A	436	VAL	0	-0.029	-0.021	52.280	0.002	0.002	0.000	0.000	0.000	0.000
417	A	437	ASP	-1	-0.807	-0.831	53.522	-0.057	-0.057	0.000	0.000	0.000	0.000
418	A	438	ASN	0	0.026	0.008	52.363	0.000	0.000	0.000	0.000	0.000	0.000
419	A	439	GLU	-1	-0.902	-0.972	52.606	-0.055	-0.055	0.000	0.000	0.000	0.000
420	A	440	LEU	0	-0.043	-0.012	47.315	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	441	VAL	0	0.004	0.008	49.007	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	442	ARG	1	0.781	0.840	51.295	0.056	0.056	0.000	0.000	0.000	0.000
423	A	443	GLU	-1	-0.833	-0.879	46.834	-0.078	-0.078	0.000	0.000	0.000	0.000
424	A	444	GLU	-1	-0.862	-0.950	50.508	-0.075	-0.075	0.000	0.000	0.000	0.000
425	A	445	GLY	0	0.045	0.035	48.506	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	446	VAL	0	-0.007	0.007	45.397	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	447	SER	0	-0.018	-0.033	42.641	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	448	TRP	0	-0.029	-0.017	43.689	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	449	VAL	0	0.045	0.021	47.655	0.002	0.002	0.000	0.000	0.000	0.000
430	A	450	VAL	0	-0.030	-0.030	51.401	0.000	0.000	0.000	0.000	0.000	0.000
431	A	451	GLY	0	-0.036	-0.022	53.787	0.001	0.001	0.000	0.000	0.000	0.000
432	A	452	GLU	-1	-0.932	-0.972	55.207	-0.052	-0.052	0.000	0.000	0.000	0.000
433	A	453	SER	0	-0.016	-0.057	57.150	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	454	ASP	-1	-0.885	-0.918	59.496	-0.045	-0.045	0.000	0.000	0.000	0.000
435	A	455	ASN	0	-0.131	-0.074	60.537	0.001	0.001	0.000	0.000	0.000	0.000
436	A	456	GLN	0	0.002	0.015	60.109	0.000	0.000	0.000	0.000	0.000	0.000
437	A	457	THR	0	-0.068	-0.068	56.513	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	458	ALA	0	0.001	0.011	54.868	0.001	0.001	0.000	0.000	0.000	0.000
439	A	459	THR	0	0.016	0.027	52.376	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	460	LEU	0	-0.039	-0.009	48.086	0.000	0.000	0.000	0.000	0.000	0.000
441	A	461	ARG	1	0.882	0.943	49.230	0.073	0.073	0.000	0.000	0.000	0.000
442	A	462	THR	0	0.016	-0.029	43.749	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	463	LEU	0	0.004	0.024	39.998	0.001	0.001	0.000	0.000	0.000	0.000
444	A	464	GLY	0	-0.013	-0.013	41.714	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	465	ILE	0	-0.050	-0.033	35.319	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	466	THR	0	-0.040	-0.019	36.225	0.001	0.001	0.000	0.000	0.000	0.000
447	A	467	ILE	0	-0.026	-0.001	31.020	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	468	ALA	0	0.022	0.008	34.301	0.008	0.008	0.000	0.000	0.000	0.000
449	A	469	ARG	1	0.870	0.910	35.331	0.094	0.094	0.000	0.000	0.000	0.000
450	A	470	GLU	-1	-0.733	-0.834	36.687	-0.113	-0.113	0.000	0.000	0.000	0.000
451	A	471	THR	0	0.002	0.001	30.504	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	472	LYS	1	0.986	0.993	31.828	0.116	0.116	0.000	0.000	0.000	0.000
453	A	473	ALA	0	-0.023	-0.013	32.997	0.000	0.000	0.000	0.000	0.000	0.000
454	A	474	ALA	0	-0.018	-0.019	31.433	0.002	0.002	0.000	0.000	0.000	0.000
455	A	475	LEU	0	-0.062	-0.031	26.917	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	476	LEU	0	-0.009	-0.011	29.037	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	477	ALA	0	-0.040	0.002	31.628	0.007	0.007	0.000	0.000	0.000	0.000
458	A	478	ASN	0	-0.067	-0.042	29.965	0.015	0.015	0.000	0.000	0.000	0.000
459	A	479	GLY	0	0.025	0.033	28.433	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	480	SER	0	-0.052	-0.019	28.031	0.013	0.013	0.000	0.000	0.000	0.000
461	A	481	VAL	0	0.030	0.004	29.423	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	482	THR	0	-0.042	-0.022	29.530	0.010	0.010	0.000	0.000	0.000	0.000
463	A	483	ALA	0	-0.025	-0.008	31.389	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	484	GLU	-1	-0.829	-0.930	31.193	-0.075	-0.075	0.000	0.000	0.000	0.000
465	A	485	GLU	-1	-0.990	-0.993	34.350	-0.050	-0.050	0.000	0.000	0.000	0.000
466	A	486	ASP	-1	-0.872	-0.929	37.090	-0.066	-0.066	0.000	0.000	0.000	0.000
467	A	487	ARG	1	0.889	0.943	34.526	0.066	0.066	0.000	0.000	0.000	0.000
468	A	488	THR	0	0.019	0.017	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	489	LEU	0	-0.095	-0.036	34.381	0.003	0.003	0.000	0.000	0.000	0.000
470	A	490	GLN	0	-0.014	-0.018	38.770	0.001	0.001	0.000	0.000	0.000	0.000
471	A	491	THR	0	0.014	0.004	37.889	0.000	0.000	0.000	0.000	0.000	0.000
472	A	492	ALA	0	0.008	0.007	34.640	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	493	ALA	0	-0.079	-0.055	32.901	0.006	0.006	0.000	0.000	0.000	0.000
474	A	494	VAL	0	0.045	0.032	26.461	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	495	VAL	0	-0.063	-0.032	29.773	0.007	0.007	0.000	0.000	0.000	0.000
476	A	496	PRO	0	-0.046	-0.013	26.394	-0.008	-0.008	0.000	0.000	0.000	0.000
477	A	497	PHE	0	0.031	0.009	27.320	0.006	0.006	0.000	0.000	0.000	0.000
478	A	498	ALA	0	-0.044	-0.015	28.526	0.005	0.005	0.000	0.000	0.000	0.000
479	A	499	GLN	0	-0.045	-0.030	27.088	0.013	0.013	0.000	0.000	0.000	0.000
480	A	500	SER	0	-0.020	0.005	22.980	-0.008	-0.008	0.000	0.000	0.000	0.000
481	A	501	PRO	0	0.013	0.031	21.865	0.009	0.009	0.000	0.000	0.000	0.000
482	A	502	SER	0	-0.041	-0.012	19.683	0.001	0.001	0.000	0.000	0.000	0.000
483	A	503	SER	0	-0.053	-0.052	17.368	-0.020	-0.020	0.000	0.000	0.000	0.000
484	A	504	LYS	1	0.881	0.905	11.806	0.528	0.528	0.000	0.000	0.000	0.000
485	A	505	PHE	0	-0.007	-0.004	16.606	-0.023	-0.023	0.000	0.000	0.000	0.000
486	A	506	PHE	0	0.004	0.002	20.534	0.025	0.025	0.000	0.000	0.000	0.000
487	A	507	VAL	0	0.015	0.013	24.210	-0.012	-0.012	0.000	0.000	0.000	0.000
488	A	508	LEU	0	-0.025	-0.007	26.957	0.010	0.010	0.000	0.000	0.000	0.000
489	A	509	THR	0	-0.043	-0.013	28.671	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	510	ALA	0	0.040	0.000	32.380	0.004	0.004	0.000	0.000	0.000	0.000
491	A	511	GLN	0	0.009	0.033	34.596	0.001	0.001	0.000	0.000	0.000	0.000
492	A	512	LEU	0	-0.050	-0.023	34.178	0.002	0.002	0.000	0.000	0.000	0.000
493	A	513	GLU	-1	-0.864	-0.939	38.327	-0.065	-0.065	0.000	0.000	0.000	0.000
494	A	514	PHE	0	0.032	-0.007	36.990	0.001	0.001	0.000	0.000	0.000	0.000
495	A	515	PRO	0	0.024	0.026	43.008	0.001	0.001	0.000	0.000	0.000	0.000
496	A	516	ALA	0	0.115	0.042	45.930	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	517	SER	0	-0.082	-0.049	47.704	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	518	ALA	0	0.010	-0.001	42.367	0.000	0.000	0.000	0.000	0.000	0.000
499	A	519	ARG	1	0.844	0.941	43.184	0.067	0.067	0.000	0.000	0.000	0.000
500	A	520	SER	0	-0.049	-0.015	44.260	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	521	SER	0	-0.043	-0.043	42.446	0.002	0.002	0.000	0.000	0.000	0.000
502	A	522	PRO	0	-0.036	-0.033	39.467	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	523	LEU	0	0.007	0.012	36.868	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	524	GLN	0	-0.053	-0.049	32.664	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	525	SER	0	-0.026	-0.029	33.726	0.004	0.004	0.000	0.000	0.000	0.000
506	A	526	GLY	0	-0.012	-0.019	30.906	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	527	PHE	0	-0.013	-0.004	27.247	0.008	0.008	0.000	0.000	0.000	0.000
508	A	528	GLU	-1	-0.880	-0.922	23.399	-0.139	-0.139	0.000	0.000	0.000	0.000
509	A	529	ILE	0	0.021	-0.003	21.097	0.009	0.009	0.000	0.000	0.000	0.000
510	A	530	LEU	0	0.015	-0.004	16.570	-0.012	-0.012	0.000	0.000	0.000	0.000
511	A	531	ALA	0	-0.012	-0.002	17.241	-0.015	-0.015	0.000	0.000	0.000	0.000
512	A	532	SER	0	-0.029	-0.035	14.984	0.024	0.024	0.000	0.000	0.000	0.000
513	A	533	GLU	-1	-0.983	-0.994	17.385	-0.022	-0.022	0.000	0.000	0.000	0.000
514	A	534	LEU	0	-0.037	-0.023	12.727	0.006	0.006	0.000	0.000	0.000	0.000
515	A	535	GLU	-1	-0.704	-0.803	11.847	-0.495	-0.495	0.000	0.000	0.000	0.000
516	A	536	ARG	1	0.921	0.968	16.185	0.194	0.194	0.000	0.000	0.000	0.000
517	A	537	THR	0	0.032	0.046	18.507	-0.025	-0.025	0.000	0.000	0.000	0.000
518	A	538	ALA	0	-0.025	-0.002	20.894	0.014	0.014	0.000	0.000	0.000	0.000
519	A	539	ILE	0	0.026	0.019	24.383	-0.010	-0.010	0.000	0.000	0.000	0.000
520	A	540	TYR	0	-0.018	-0.010	27.286	0.008	0.008	0.000	0.000	0.000	0.000
521	A	541	TYR	0	0.016	-0.014	30.889	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	542	GLN	0	0.012	0.008	33.605	0.006	0.006	0.000	0.000	0.000	0.000
523	A	543	PHE	0	0.091	0.045	36.183	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	544	SER	0	-0.031	0.003	37.382	0.000	0.000	0.000	0.000	0.000	0.000
525	A	545	ASN	0	0.036	0.010	34.962	0.004	0.004	0.000	0.000	0.000	0.000
526	A	546	GLU	-1	-0.814	-0.887	38.618	-0.089	-0.089	0.000	0.000	0.000	0.000
527	A	547	SER	0	-0.018	-0.009	34.142	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	548	LEU	0	-0.026	0.007	31.650	0.003	0.003	0.000	0.000	0.000	0.000
529	A	549	VAL	0	-0.028	-0.031	28.130	-0.007	-0.007	0.000	0.000	0.000	0.000
530	A	550	VAL	0	0.016	0.004	23.294	0.001	0.001	0.000	0.000	0.000	0.000
531	A	551	ASP	-1	-0.854	-0.908	23.622	-0.193	-0.193	0.000	0.000	0.000	0.000
532	A	552	ARG	1	0.835	0.870	19.390	0.340	0.340	0.000	0.000	0.000	0.000
533	A	553	SER	0	-0.073	-0.041	19.159	-0.024	-0.024	0.000	0.000	0.000	0.000
534	A	554	GLN	0	-0.053	-0.038	18.170	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	555	THR	0	0.000	0.010	15.407	0.004	0.004	0.000	0.000	0.000	0.000
536	A	556	SER	0	0.001	-0.007	11.133	-0.021	-0.021	0.000	0.000	0.000	0.000
537	A	557	ALA	0	0.015	0.001	10.375	0.024	0.024	0.000	0.000	0.000	0.000
538	A	558	ALA	0	-0.021	-0.013	8.046	0.042	0.042	0.000	0.000	0.000	0.000
539	A	559	ALA	0	0.028	0.025	9.900	-0.024	-0.024	0.000	0.000	0.000	0.000
540	A	560	PRO	0	-0.045	-0.016	12.930	0.030	0.030	0.000	0.000	0.000	0.000
541	A	561	THR	0	-0.082	-0.063	10.704	0.055	0.055	0.000	0.000	0.000	0.000
542	A	562	ASN	0	0.000	-0.007	9.206	-0.168	-0.168	0.000	0.000	0.000	0.000
543	A	563	PRO	0	0.036	0.027	12.912	-0.030	-0.030	0.000	0.000	0.000	0.000
544	A	564	GLY	0	0.021	0.025	15.067	0.018	0.018	0.000	0.000	0.000	0.000
545	A	565	LEU	0	-0.094	-0.058	10.462	-0.039	-0.039	0.000	0.000	0.000	0.000
546	A	566	ASP	-1	-0.842	-0.885	15.021	-0.386	-0.386	0.000	0.000	0.000	0.000
547	A	567	SER	0	-0.006	-0.019	17.835	-0.007	-0.007	0.000	0.000	0.000	0.000
548	A	568	PHE	0	-0.027	-0.004	19.612	0.025	0.025	0.000	0.000	0.000	0.000
549	A	569	THR	0	-0.008	-0.017	23.347	-0.016	-0.016	0.000	0.000	0.000	0.000
550	A	570	GLU	-1	-0.782	-0.844	24.024	-0.262	-0.262	0.000	0.000	0.000	0.000
551	A	571	SER	0	-0.048	-0.046	26.953	0.012	0.012	0.000	0.000	0.000	0.000
552	A	572	GLY	0	0.075	0.027	30.430	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	573	LYS	1	0.848	0.941	33.529	0.107	0.107	0.000	0.000	0.000	0.000
554	A	574	LEU	0	-0.006	-0.009	36.465	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	575	ARG	1	0.755	0.882	38.722	0.081	0.081	0.000	0.000	0.000	0.000
556	A	576	LEU	0	-0.030	0.004	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	577	PHE	0	0.061	0.031	43.278	0.003	0.003	0.000	0.000	0.000	0.000
558	A	578	ASP	-1	-0.774	-0.870	47.030	-0.062	-0.062	0.000	0.000	0.000	0.000
559	A	579	VAL	0	0.026	0.011	48.429	0.000	0.000	0.000	0.000	0.000	0.000
560	A	580	ILE	0	-0.032	-0.011	51.100	0.002	0.002	0.000	0.000	0.000	0.000
561	A	581	GLU	-1	-0.888	-0.942	47.613	-0.064	-0.064	0.000	0.000	0.000	0.000
562	A	582	ASN	0	-0.027	-0.024	51.578	0.002	0.002	0.000	0.000	0.000	0.000
563	A	583	GLY	0	-0.078	-0.024	54.957	0.002	0.002	0.000	0.000	0.000	0.000
564	A	584	GLN	0	-0.059	-0.040	52.088	0.003	0.003	0.000	0.000	0.000	0.000
565	A	585	GLU	-1	-0.938	-0.974	52.508	-0.055	-0.055	0.000	0.000	0.000	0.000
566	A	586	GLN	0	-0.047	-0.030	46.901	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	587	VAL	0	-0.030	-0.004	44.116	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	588	GLU	-1	-0.748	-0.881	43.167	-0.085	-0.085	0.000	0.000	0.000	0.000
569	A	589	THR	0	0.011	0.011	40.660	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	590	LEU	0	-0.035	-0.005	34.940	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	591	ASP	-1	-0.924	-0.967	37.309	-0.101	-0.101	0.000	0.000	0.000	0.000
572	A	592	LEU	0	0.029	-0.004	31.464	-0.007	-0.007	0.000	0.000	0.000	0.000
573	A	593	THR	0	-0.024	-0.030	30.927	0.006	0.006	0.000	0.000	0.000	0.000
574	A	594	VAL	0	-0.012	-0.005	25.318	-0.007	-0.007	0.000	0.000	0.000	0.000
575	A	595	VAL	0	-0.023	-0.007	25.089	0.005	0.005	0.000	0.000	0.000	0.000
576	A	596	VAL	0	-0.016	0.003	19.753	-0.015	-0.015	0.000	0.000	0.000	0.000
577	A	597	ASP	-1	-0.705	-0.863	20.770	-0.314	-0.314	0.000	0.000	0.000	0.000
578	A	598	ASN	0	0.011	-0.013	13.452	-0.014	-0.014	0.000	0.000	0.000	0.000
579	A	599	ALA	0	-0.024	0.012	14.631	0.002	0.002	0.000	0.000	0.000	0.000
580	A	600	VAL	0	-0.046	-0.024	16.631	0.035	0.035	0.000	0.000	0.000	0.000
581	A	601	VAL	0	0.020	0.012	20.052	0.024	0.024	0.000	0.000	0.000	0.000
582	A	602	GLU	-1	-0.706	-0.817	22.561	-0.231	-0.231	0.000	0.000	0.000	0.000
583	A	603	VAL	0	-0.011	-0.010	26.324	0.009	0.009	0.000	0.000	0.000	0.000
584	A	604	TYR	0	-0.017	-0.030	28.912	0.006	0.006	0.000	0.000	0.000	0.000
585	A	605	ALA	0	0.006	-0.007	32.447	0.003	0.003	0.000	0.000	0.000	0.000
586	A	606	ASN	0	0.032	0.011	35.511	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	607	GLY	0	0.002	0.010	37.918	0.004	0.004	0.000	0.000	0.000	0.000
588	A	608	ARG	1	0.842	0.920	38.600	0.095	0.095	0.000	0.000	0.000	0.000
589	A	609	PHE	0	-0.001	0.012	31.950	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	610	ALA	0	0.005	0.000	31.617	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	611	LEU	0	-0.011	0.028	27.766	0.001	0.001	0.000	0.000	0.000	0.000
592	A	612	SER	0	-0.033	-0.049	25.526	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	613	THR	0	-0.023	-0.029	21.811	-0.011	-0.011	0.000	0.000	0.000	0.000
594	A	614	TRP	0	-0.056	-0.028	17.186	-0.044	-0.044	0.000	0.000	0.000	0.000
595	A	615	ALA	0	0.020	0.003	17.371	0.008	0.008	0.000	0.000	0.000	0.000
596	A	616	ARG	1	0.932	0.960	12.148	0.673	0.673	0.000	0.000	0.000	0.000
597	A	617	SER	0	-0.009	0.026	11.953	-0.073	-0.073	0.000	0.000	0.000	0.000
598	A	618	TRP	0	-0.025	-0.050	2.620	-2.154	-0.943	0.166	-0.383	-0.994	0.001
599	A	619	TYR	0	0.002	-0.004	8.470	-0.063	-0.063	0.000	0.000	0.000	0.000
600	A	620	ASP	-1	-0.838	-0.861	10.005	-0.399	-0.399	0.000	0.000	0.000	0.000
601	A	621	ASN	0	-0.046	-0.039	11.899	0.024	0.024	0.000	0.000	0.000	0.000
602	A	622	SER	0	-0.068	-0.036	13.535	0.048	0.048	0.000	0.000	0.000	0.000
603	A	623	THR	0	-0.016	-0.025	15.580	-0.039	-0.039	0.000	0.000	0.000	0.000
604	A	624	GLN	0	-0.036	-0.019	18.494	0.019	0.019	0.000	0.000	0.000	0.000
605	A	625	ILE	0	0.025	0.014	21.398	-0.018	-0.018	0.000	0.000	0.000	0.000
606	A	626	ARG	1	0.796	0.897	20.929	0.137	0.137	0.000	0.000	0.000	0.000
607	A	627	PHE	0	0.057	0.029	26.995	-0.008	-0.008	0.000	0.000	0.000	0.000
608	A	628	PHE	0	-0.020	-0.017	28.675	0.003	0.003	0.000	0.000	0.000	0.000
609	A	629	HIS	0	0.077	0.049	30.738	-0.006	-0.006	0.000	0.000	0.000	0.000
610	A	630	ASN	0	0.038	0.010	33.538	0.005	0.005	0.000	0.000	0.000	0.000
611	A	631	GLY	0	-0.043	-0.027	34.729	0.003	0.003	0.000	0.000	0.000	0.000
612	A	632	GLU	-1	-0.983	-0.951	37.962	-0.056	-0.056	0.000	0.000	0.000	0.000
613	A	633	GLY	0	0.037	0.014	39.880	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	634	GLU	-1	-0.950	-0.973	40.797	-0.051	-0.051	0.000	0.000	0.000	0.000
615	A	635	VAL	0	0.016	0.007	36.592	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	636	GLN	0	-0.033	-0.017	40.011	0.006	0.006	0.000	0.000	0.000	0.000
617	A	637	PHE	0	-0.008	-0.011	33.527	-0.003	-0.003	0.000	0.000	0.000	0.000
618	A	638	ARG	1	0.953	0.978	37.858	0.067	0.067	0.000	0.000	0.000	0.000
619	A	639	ASN	0	-0.032	-0.011	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
620	A	640	VAL	0	0.011	0.020	32.120	-0.006	-0.006	0.000	0.000	0.000	0.000
621	A	641	SER	0	-0.027	-0.024	32.504	0.005	0.005	0.000	0.000	0.000	0.000
622	A	642	VAL	0	0.033	0.016	26.053	-0.010	-0.010	0.000	0.000	0.000	0.000
623	A	643	SER	0	0.001	0.016	28.668	0.007	0.007	0.000	0.000	0.000	0.000
624	A	644	GLU	-1	-0.783	-0.888	22.007	-0.173	-0.173	0.000	0.000	0.000	0.000
625	A	645	GLY	0	-0.019	-0.018	23.503	0.013	0.013	0.000	0.000	0.000	0.000
626	A	646	LEU	0	-0.055	-0.002	22.628	-0.020	-0.020	0.000	0.000	0.000	0.000
627	A	647	TYR	0	-0.052	-0.057	25.285	0.013	0.013	0.000	0.000	0.000	0.000
628	A	648	ASN	0	-0.012	-0.007	23.543	-0.024	-0.024	0.000	0.000	0.000	0.000
629	A	649	ALA	0	0.066	0.024	24.946	0.019	0.019	0.000	0.000	0.000	0.000
630	A	650	TRP	0	-0.022	-0.013	24.258	0.012	0.012	0.000	0.000	0.000	0.000
631	A	651	PRO	0	-0.034	-0.032	25.901	-0.006	-0.006	0.000	0.000	0.000	0.000
632	A	652	GLU	-1	-0.938	-0.969	27.864	-0.138	-0.138	0.000	0.000	0.000	0.000
633	A	653	ARG	1	0.735	0.882	23.107	0.288	0.288	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:TYR)