FMO DATABASE

FMODB ID: JLL89

Calculation Name: 5MQO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A914

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	608
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14275014.222214
FMO2-HF: Nuclear repulsion	14029694.680669
FMO2-HF: Total energy	-245319.541545
FMO2-MP2: Total energy	-246018.353101

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:22:SER)

Summations of interaction energy for fragment #1(A:22: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.
-20.92	-11.482	0.976	-5.227	-5.186	-0.04

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.043

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	24	GLY	0	0.040	0.037	3.772	-2.168	1.772	-0.065	-1.983	-1.892	-0.004
4	A	25	LEU	0	-0.007	-0.004	5.872	-0.624	-0.624	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.080	-0.043	8.487	0.070	0.070	0.000	0.000	0.000	0.000
6	A	27	ASP	-1	-0.793	-0.878	2.495	-19.353	-15.093	0.826	-2.745	-2.341	-0.035
7	A	28	MET	0	0.004	0.003	5.483	0.060	0.060	0.000	0.000	0.000	0.000
8	A	29	SER	0	-0.098	-0.072	2.773	0.060	1.145	0.216	-0.482	-0.819	-0.001
9	A	30	GLN	0	-0.041	-0.028	4.218	1.673	1.826	-0.001	-0.017	-0.134	0.000
10	A	31	SER	0	-0.038	-0.034	7.527	0.356	0.356	0.000	0.000	0.000	0.000
11	A	32	ARG	1	0.880	0.926	10.112	1.150	1.150	0.000	0.000	0.000	0.000
12	A	33	TYR	0	-0.066	-0.012	13.227	0.150	0.150	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.004	0.024	10.194	0.103	0.103	0.000	0.000	0.000	0.000
14	A	35	LYS	1	0.868	0.930	12.207	0.485	0.485	0.000	0.000	0.000	0.000
15	A	36	MET	0	-0.078	-0.004	10.111	0.130	0.130	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.020	0.028	5.086	-0.305	-0.305	0.000	0.000	0.000	0.000
17	A	38	ASN	0	0.055	0.027	6.451	0.360	0.360	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.010	0.007	5.270	0.237	0.237	0.000	0.000	0.000	0.000
19	A	40	GLY	0	-0.009	-0.013	5.498	-0.321	-0.321	0.000	0.000	0.000	0.000
20	A	41	ILE	0	-0.008	-0.010	5.961	-0.418	-0.418	0.000	0.000	0.000	0.000
21	A	42	ASP	-1	-0.868	-0.942	7.718	2.655	2.655	0.000	0.000	0.000	0.000
22	A	43	ALA	0	-0.057	-0.011	7.767	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.022	0.005	9.865	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	45	HIS	0	0.004	0.004	13.088	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	46	TRP	0	0.002	0.002	16.507	0.001	0.001	0.000	0.000	0.000	0.000
26	A	47	THR	0	-0.009	-0.007	19.735	0.001	0.001	0.000	0.000	0.000	0.000
27	A	48	ASN	0	-0.021	-0.013	22.484	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.068	0.020	26.059	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.004	0.013	25.702	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	51	TRP	0	0.062	0.001	22.082	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	52	GLY	0	0.032	0.033	23.317	0.005	0.005	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.826	-0.883	24.223	0.105	0.105	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.833	0.887	25.399	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	55	PHE	0	0.030	0.015	18.806	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	56	ASN	0	0.007	0.015	23.777	0.015	0.015	0.000	0.000	0.000	0.000
36	A	57	VAL	0	-0.031	0.022	26.388	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	58	PHE	0	0.024	-0.022	23.230	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.021	-0.041	22.633	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	60	GLY	0	0.038	0.032	24.572	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	61	THR	0	-0.071	-0.043	27.800	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.052	-0.030	27.182	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	63	LEU	0	0.011	0.007	22.614	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	64	GLN	0	0.012	0.004	27.239	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.007	-0.011	30.126	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	66	MET	0	-0.043	-0.009	26.240	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	67	TRP	0	0.014	0.012	28.273	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	68	ASN	0	-0.026	-0.024	30.905	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	69	THR	0	-0.027	-0.001	33.810	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	70	TRP	0	-0.078	-0.012	32.378	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	101	GLY	0	0.051	0.008	26.042	0.004	0.004	0.000	0.000	0.000	0.000
51	A	102	ASP	-1	-0.845	-0.939	25.095	-0.153	-0.153	0.000	0.000	0.000	0.000
52	A	103	MET	0	0.034	0.013	25.538	0.005	0.005	0.000	0.000	0.000	0.000
53	A	104	TYR	0	0.030	0.012	21.716	0.015	0.015	0.000	0.000	0.000	0.000
54	A	105	LYS	1	0.827	0.930	20.959	0.166	0.166	0.000	0.000	0.000	0.000
55	A	106	TRP	0	-0.019	-0.015	21.274	0.006	0.006	0.000	0.000	0.000	0.000
56	A	107	MET	0	0.022	0.028	18.162	0.033	0.033	0.000	0.000	0.000	0.000
57	A	108	GLU	-1	-0.745	-0.833	16.291	-0.333	-0.333	0.000	0.000	0.000	0.000
58	A	109	GLY	0	0.028	0.020	17.387	0.031	0.031	0.000	0.000	0.000	0.000
59	A	110	VAL	0	-0.010	-0.004	19.435	0.053	0.053	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.038	-0.004	15.084	0.064	0.064	0.000	0.000	0.000	0.000
61	A	112	SER	0	-0.052	-0.032	14.719	0.062	0.062	0.000	0.000	0.000	0.000
62	A	113	VAL	0	-0.022	-0.014	15.435	0.099	0.099	0.000	0.000	0.000	0.000
63	A	114	TYR	0	0.006	0.015	14.571	0.097	0.097	0.000	0.000	0.000	0.000
64	A	115	ALA	0	0.000	0.001	11.705	0.093	0.093	0.000	0.000	0.000	0.000
65	A	116	VAL	0	-0.018	-0.008	13.211	0.207	0.207	0.000	0.000	0.000	0.000
66	A	117	ASN	0	0.003	-0.008	15.439	0.042	0.042	0.000	0.000	0.000	0.000
67	A	118	LYS	1	0.800	0.911	11.490	-1.227	-1.227	0.000	0.000	0.000	0.000
68	A	119	ASP	-1	-0.801	-0.895	18.073	0.230	0.230	0.000	0.000	0.000	0.000
69	A	120	PRO	0	-0.003	-0.026	21.177	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.871	-0.931	22.343	0.141	0.141	0.000	0.000	0.000	0.000
71	A	122	LEU	0	-0.010	0.000	20.847	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	123	ASP	-1	-0.840	-0.917	18.062	0.234	0.234	0.000	0.000	0.000	0.000
73	A	124	LYS	1	0.871	0.933	20.401	-0.231	-0.231	0.000	0.000	0.000	0.000
74	A	125	LEU	0	0.002	0.013	23.737	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	126	MET	0	-0.029	0.006	17.023	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.840	-0.907	19.926	0.075	0.075	0.000	0.000	0.000	0.000
77	A	128	ASN	0	-0.081	-0.052	22.348	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	129	PHE	0	0.018	0.010	22.381	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	130	ILE	0	0.003	-0.012	18.612	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	131	ALA	0	0.000	0.014	22.735	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	132	CYS	0	-0.079	-0.042	25.546	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	133	VAL	0	0.014	0.008	22.852	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	134	VAL	0	-0.013	-0.016	22.309	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	135	LYS	1	0.903	0.958	25.141	0.045	0.045	0.000	0.000	0.000	0.000
85	A	136	ALA	0	-0.014	0.000	28.419	0.001	0.001	0.000	0.000	0.000	0.000
86	A	137	GLN	0	-0.095	-0.043	22.743	0.001	0.001	0.000	0.000	0.000	0.000
87	A	138	ARG	1	0.813	0.879	27.831	0.191	0.191	0.000	0.000	0.000	0.000
88	A	139	ALA	0	-0.005	-0.023	27.546	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	140	ASP	-1	-0.766	-0.863	26.777	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	141	GLY	0	0.049	0.031	25.024	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	142	TYR	0	-0.055	-0.012	25.607	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	143	ILE	0	0.051	0.011	24.472	0.006	0.006	0.000	0.000	0.000	0.000
93	A	144	HIS	0	0.010	0.019	28.843	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	145	THR	0	0.030	-0.009	29.982	0.006	0.006	0.000	0.000	0.000	0.000
95	A	146	PRO	0	-0.011	-0.009	31.785	0.007	0.007	0.000	0.000	0.000	0.000
96	A	147	VAL	0	-0.012	-0.003	32.535	0.009	0.009	0.000	0.000	0.000	0.000
97	A	148	VAL	0	-0.010	0.014	28.053	0.003	0.003	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.056	-0.023	30.924	0.003	0.003	0.000	0.000	0.000	0.000
99	A	150	GLU	-1	-0.923	-0.957	29.596	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	189	PHE	0	0.012	-0.010	33.476	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	190	GLU	-1	-0.890	-0.948	31.684	-0.179	-0.179	0.000	0.000	0.000	0.000
102	A	191	THR	0	0.046	0.023	27.826	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	192	TYR	0	-0.014	-0.008	26.560	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	193	ASN	0	-0.008	-0.024	25.703	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	194	LEU	0	0.042	0.024	23.726	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	195	GLY	0	0.032	0.019	21.355	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	196	HIS	0	-0.062	-0.043	19.995	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	197	LEU	0	0.020	0.017	19.963	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	198	MET	0	-0.026	0.001	16.690	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	199	MET	0	0.031	0.019	12.796	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.007	0.007	15.031	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	201	GLY	0	0.040	0.010	15.693	0.056	0.056	0.000	0.000	0.000	0.000
113	A	202	ILE	0	-0.010	-0.002	9.895	0.016	0.016	0.000	0.000	0.000	0.000
114	A	203	VAL	0	-0.004	-0.005	10.823	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	204	HIS	0	0.014	-0.003	12.037	0.123	0.123	0.000	0.000	0.000	0.000
116	A	205	HIS	0	-0.067	-0.031	8.836	0.020	0.020	0.000	0.000	0.000	0.000
117	A	206	ARG	1	0.835	0.898	6.462	2.991	2.991	0.000	0.000	0.000	0.000
118	A	207	ALA	0	-0.026	0.013	8.205	0.597	0.597	0.000	0.000	0.000	0.000
119	A	208	THR	0	-0.040	-0.035	11.023	0.182	0.182	0.000	0.000	0.000	0.000
120	A	209	GLY	0	-0.006	0.015	9.523	0.116	0.116	0.000	0.000	0.000	0.000
121	A	210	LYS	1	0.750	0.848	10.571	-0.350	-0.350	0.000	0.000	0.000	0.000
122	A	211	THR	0	0.005	-0.024	13.191	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	212	THR	0	-0.048	-0.011	14.523	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	213	LEU	0	0.052	0.024	16.714	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	214	PHE	0	0.029	0.007	11.276	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	215	ASP	-1	-0.827	-0.892	15.236	-0.413	-0.413	0.000	0.000	0.000	0.000
127	A	216	ALA	0	-0.022	-0.004	17.738	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	217	ALA	0	0.039	0.026	16.469	0.000	0.000	0.000	0.000	0.000	0.000
129	A	218	VAL	0	0.028	0.016	15.055	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	219	LYS	1	0.921	0.970	17.672	0.244	0.244	0.000	0.000	0.000	0.000
131	A	220	ALA	0	-0.005	0.001	20.981	0.018	0.018	0.000	0.000	0.000	0.000
132	A	221	THR	0	0.006	-0.018	17.419	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	222	ASP	-1	-0.814	-0.888	20.173	-0.498	-0.498	0.000	0.000	0.000	0.000
134	A	223	PHE	0	-0.034	-0.005	22.338	0.031	0.031	0.000	0.000	0.000	0.000
135	A	224	LEU	0	-0.027	-0.014	21.616	0.023	0.023	0.000	0.000	0.000	0.000
136	A	225	CYS	0	-0.063	-0.030	21.693	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	226	HIS	0	0.026	0.029	24.477	0.008	0.008	0.000	0.000	0.000	0.000
138	A	227	PHE	0	-0.051	-0.032	27.647	0.025	0.025	0.000	0.000	0.000	0.000
139	A	228	TYR	0	-0.056	-0.055	24.823	0.025	0.025	0.000	0.000	0.000	0.000
140	A	229	GLU	-1	-0.843	-0.888	25.830	-0.358	-0.358	0.000	0.000	0.000	0.000
141	A	230	THR	0	-0.073	-0.026	29.885	0.020	0.020	0.000	0.000	0.000	0.000
142	A	231	ALA	0	-0.051	-0.025	32.495	0.016	0.016	0.000	0.000	0.000	0.000
143	A	232	SER	0	0.011	0.008	34.238	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	233	ALA	0	0.063	0.022	34.549	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	234	GLU	-1	-0.870	-0.928	34.822	-0.181	-0.181	0.000	0.000	0.000	0.000
146	A	235	LEU	0	-0.131	-0.059	33.665	0.013	0.013	0.000	0.000	0.000	0.000
147	A	236	ALA	0	0.119	0.054	32.305	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	237	ARG	1	0.859	0.911	31.594	0.158	0.158	0.000	0.000	0.000	0.000
149	A	238	ASN	0	0.038	0.017	29.758	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	239	ALA	0	0.071	0.042	26.773	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	240	ILE	0	-0.049	-0.018	27.492	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	241	CYS	0	-0.081	-0.026	24.356	0.016	0.016	0.000	0.000	0.000	0.000
153	A	242	PRO	0	0.040	0.021	24.334	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	243	SER	0	0.020	-0.011	20.670	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	244	HIS	0	0.026	0.013	19.562	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	245	TYR	0	0.021	0.032	19.624	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	246	MET	0	0.022	0.010	15.575	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	247	GLY	0	0.015	0.009	14.968	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	248	VAL	0	0.020	0.009	15.384	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	249	VAL	0	0.009	0.004	12.774	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	250	GLU	-1	-0.754	-0.868	8.524	-2.635	-2.635	0.000	0.000	0.000	0.000
162	A	251	MET	0	0.016	0.011	10.738	-0.299	-0.299	0.000	0.000	0.000	0.000
163	A	252	TYR	0	-0.063	-0.015	12.081	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	253	ARG	1	0.758	0.859	7.882	1.752	1.752	0.000	0.000	0.000	0.000
165	A	254	ALA	0	-0.035	-0.004	7.428	-0.551	-0.551	0.000	0.000	0.000	0.000
166	A	255	THR	0	-0.037	-0.036	8.659	0.170	0.170	0.000	0.000	0.000	0.000
167	A	256	GLY	0	0.000	0.013	10.816	0.120	0.120	0.000	0.000	0.000	0.000
168	A	257	ASN	0	-0.002	-0.002	11.771	0.195	0.195	0.000	0.000	0.000	0.000
169	A	258	PRO	0	0.019	0.000	15.293	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	259	ARG	1	0.842	0.896	17.482	0.436	0.436	0.000	0.000	0.000	0.000
171	A	260	TYR	0	-0.032	-0.053	14.769	0.017	0.017	0.000	0.000	0.000	0.000
172	A	261	LEU	0	0.009	0.017	15.806	0.018	0.018	0.000	0.000	0.000	0.000
173	A	262	GLU	-1	-0.789	-0.880	17.629	-0.498	-0.498	0.000	0.000	0.000	0.000
174	A	263	LEU	0	0.006	0.029	20.805	0.046	0.046	0.000	0.000	0.000	0.000
175	A	264	SER	0	-0.053	-0.041	18.783	0.021	0.021	0.000	0.000	0.000	0.000
176	A	265	LYS	1	0.831	0.882	20.454	0.555	0.555	0.000	0.000	0.000	0.000
177	A	266	ASN	0	0.007	-0.006	22.674	0.061	0.061	0.000	0.000	0.000	0.000
178	A	267	LEU	0	-0.015	-0.003	22.480	0.028	0.028	0.000	0.000	0.000	0.000
179	A	268	ILE	0	-0.047	-0.026	21.377	0.024	0.024	0.000	0.000	0.000	0.000
180	A	269	ASP	-1	-0.855	-0.920	25.712	-0.352	-0.352	0.000	0.000	0.000	0.000
181	A	270	ILE	0	0.007	0.018	28.423	0.023	0.023	0.000	0.000	0.000	0.000
182	A	271	ARG	1	0.832	0.908	27.020	0.314	0.314	0.000	0.000	0.000	0.000
183	A	272	GLY	0	0.027	0.007	30.921	0.000	0.000	0.000	0.000	0.000	0.000
184	A	273	MET	0	-0.071	-0.016	33.470	0.013	0.013	0.000	0.000	0.000	0.000
185	A	274	VAL	0	-0.026	-0.023	35.069	0.000	0.000	0.000	0.000	0.000	0.000
186	A	275	GLU	-1	-0.916	-0.946	37.865	-0.135	-0.135	0.000	0.000	0.000	0.000
187	A	276	SER	0	-0.062	-0.038	40.343	0.001	0.001	0.000	0.000	0.000	0.000
188	A	277	GLY	0	0.063	0.058	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	278	THR	0	-0.056	-0.056	36.463	0.012	0.012	0.000	0.000	0.000	0.000
190	A	279	ASP	-1	-0.703	-0.818	35.663	-0.163	-0.163	0.000	0.000	0.000	0.000
191	A	280	ASP	-1	-0.769	-0.873	34.603	-0.164	-0.164	0.000	0.000	0.000	0.000
192	A	281	ASN	0	-0.023	-0.020	31.819	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	282	GLN	0	-0.034	-0.022	29.613	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	283	ASP	-1	-0.784	-0.890	31.443	-0.225	-0.225	0.000	0.000	0.000	0.000
195	A	284	ARG	1	0.766	0.869	33.660	0.145	0.145	0.000	0.000	0.000	0.000
196	A	285	ILE	0	0.003	0.000	34.540	0.006	0.006	0.000	0.000	0.000	0.000
197	A	286	PRO	0	0.081	0.034	32.701	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	287	PHE	0	0.020	0.004	25.432	0.000	0.000	0.000	0.000	0.000	0.000
199	A	288	ARG	1	0.746	0.818	25.755	0.363	0.363	0.000	0.000	0.000	0.000
200	A	289	ASP	-1	-0.880	-0.931	30.348	-0.205	-0.205	0.000	0.000	0.000	0.000
201	A	290	GLN	0	-0.103	-0.040	30.447	0.010	0.010	0.000	0.000	0.000	0.000
202	A	291	TYR	0	0.010	0.010	30.555	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	292	ARG	1	0.887	0.935	32.108	0.156	0.156	0.000	0.000	0.000	0.000
204	A	293	ALA	0	0.017	0.024	30.312	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	294	MET	0	-0.049	-0.021	31.560	0.012	0.012	0.000	0.000	0.000	0.000
206	A	295	GLY	0	0.023	0.029	32.557	0.011	0.011	0.000	0.000	0.000	0.000
207	A	296	HIS	0	0.075	0.039	30.804	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	297	ALA	0	0.020	0.002	30.070	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	298	VAL	0	-0.039	-0.008	26.377	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	299	ARG	1	0.783	0.888	26.147	0.164	0.164	0.000	0.000	0.000	0.000
211	A	300	ALA	0	0.031	0.023	26.576	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	301	ASN	0	-0.011	0.012	24.253	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	302	TYR	0	-0.003	-0.013	19.949	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	303	LEU	0	-0.003	0.022	21.531	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	304	TYR	0	0.028	-0.005	22.326	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	305	ALA	0	0.015	0.001	18.239	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	306	GLY	0	0.015	0.010	17.827	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	307	VAL	0	0.011	0.000	18.378	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	308	ALA	0	-0.017	0.000	17.494	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	309	ASP	-1	-0.747	-0.854	13.277	-1.118	-1.118	0.000	0.000	0.000	0.000
221	A	310	VAL	0	0.024	0.011	14.810	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	311	TYR	0	-0.031	-0.018	17.176	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	312	ALA	0	0.012	-0.003	12.328	0.008	0.008	0.000	0.000	0.000	0.000
224	A	313	GLU	-1	-0.788	-0.856	11.411	-1.844	-1.844	0.000	0.000	0.000	0.000
225	A	314	THR	0	-0.022	-0.033	14.702	0.036	0.036	0.000	0.000	0.000	0.000
226	A	315	GLY	0	0.003	0.008	18.005	0.051	0.051	0.000	0.000	0.000	0.000
227	A	316	GLU	-1	-0.840	-0.895	19.439	-0.345	-0.345	0.000	0.000	0.000	0.000
228	A	317	GLN	0	0.012	-0.020	22.816	0.024	0.024	0.000	0.000	0.000	0.000
229	A	318	GLN	0	-0.057	-0.026	24.436	0.016	0.016	0.000	0.000	0.000	0.000
230	A	319	LEU	0	0.090	0.046	21.470	0.016	0.016	0.000	0.000	0.000	0.000
231	A	320	MET	0	0.028	0.031	19.506	0.024	0.024	0.000	0.000	0.000	0.000
232	A	321	LYS	1	0.949	0.986	23.597	0.268	0.268	0.000	0.000	0.000	0.000
233	A	322	ASN	0	-0.018	-0.008	26.564	0.006	0.006	0.000	0.000	0.000	0.000
234	A	323	LEU	0	0.008	-0.002	20.852	0.018	0.018	0.000	0.000	0.000	0.000
235	A	324	THR	0	-0.038	-0.046	24.145	0.024	0.024	0.000	0.000	0.000	0.000
236	A	325	SER	0	-0.015	-0.005	26.133	0.020	0.020	0.000	0.000	0.000	0.000
237	A	326	ILE	0	0.011	0.016	27.026	0.018	0.018	0.000	0.000	0.000	0.000
238	A	327	TRP	0	-0.025	-0.010	23.707	0.020	0.020	0.000	0.000	0.000	0.000
239	A	328	ASN	0	-0.007	-0.009	26.645	0.023	0.023	0.000	0.000	0.000	0.000
240	A	329	ASP	-1	-0.745	-0.836	29.610	-0.140	-0.140	0.000	0.000	0.000	0.000
241	A	330	ILE	0	0.037	0.009	26.926	0.014	0.014	0.000	0.000	0.000	0.000
242	A	331	VAL	0	-0.006	-0.002	26.711	0.015	0.015	0.000	0.000	0.000	0.000
243	A	332	THR	0	-0.056	-0.036	30.037	0.016	0.016	0.000	0.000	0.000	0.000
244	A	333	ARG	1	0.782	0.868	33.300	0.142	0.142	0.000	0.000	0.000	0.000
245	A	334	LYS	1	0.788	0.910	33.089	0.159	0.159	0.000	0.000	0.000	0.000
246	A	335	MET	0	0.008	0.043	28.613	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	336	TYR	0	-0.004	-0.026	32.319	0.007	0.007	0.000	0.000	0.000	0.000
248	A	337	VAL	0	0.018	-0.004	31.901	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	338	THR	0	0.011	0.008	31.096	0.001	0.001	0.000	0.000	0.000	0.000
250	A	339	GLY	0	0.039	0.014	27.782	0.000	0.000	0.000	0.000	0.000	0.000
251	A	340	ALA	0	-0.020	-0.001	28.090	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	341	CYS	0	-0.025	-0.008	28.728	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	342	GLY	0	0.042	0.019	30.920	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	343	ALA	0	0.031	0.016	33.914	0.008	0.008	0.000	0.000	0.000	0.000
255	A	344	LEU	0	-0.039	0.000	37.460	0.009	0.009	0.000	0.000	0.000	0.000
256	A	345	TYR	0	0.011	-0.003	38.101	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	346	ASP	-1	-0.817	-0.877	39.933	-0.094	-0.094	0.000	0.000	0.000	0.000
258	A	347	GLY	0	0.016	0.013	42.105	0.004	0.004	0.000	0.000	0.000	0.000
259	A	348	THR	0	-0.010	-0.005	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	349	SER	0	-0.068	-0.019	39.482	0.000	0.000	0.000	0.000	0.000	0.000
261	A	350	PRO	0	0.035	-0.009	41.637	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	351	ASP	-1	-0.869	-0.938	42.869	-0.085	-0.085	0.000	0.000	0.000	0.000
263	A	352	GLY	0	0.024	0.007	45.133	0.001	0.001	0.000	0.000	0.000	0.000
264	A	353	THR	0	-0.057	-0.033	44.596	0.002	0.002	0.000	0.000	0.000	0.000
265	A	354	CYS	0	-0.036	-0.004	46.522	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	355	TYR	0	0.022	0.000	48.590	0.004	0.004	0.000	0.000	0.000	0.000
267	A	356	GLU	-1	-0.864	-0.907	48.481	-0.103	-0.103	0.000	0.000	0.000	0.000
268	A	357	PRO	0	0.011	-0.010	49.401	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	358	ASP	-1	-0.895	-0.948	49.148	-0.093	-0.093	0.000	0.000	0.000	0.000
270	A	359	SER	0	-0.043	-0.028	45.618	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	360	ILE	0	-0.077	-0.021	44.449	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	361	GLN	0	0.027	0.023	40.255	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	362	LYS	1	0.961	0.960	42.874	0.100	0.100	0.000	0.000	0.000	0.000
274	A	363	VAL	0	-0.019	0.001	37.825	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	364	HIS	0	-0.063	-0.063	36.510	0.010	0.010	0.000	0.000	0.000	0.000
276	A	365	GLN	0	-0.023	-0.029	33.865	0.001	0.001	0.000	0.000	0.000	0.000
277	A	366	SER	0	0.016	0.003	33.754	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	367	TYR	0	-0.062	-0.053	28.174	0.015	0.015	0.000	0.000	0.000	0.000
279	A	368	GLY	0	0.068	0.042	35.045	0.003	0.003	0.000	0.000	0.000	0.000
280	A	369	ARG	1	0.902	0.929	37.796	0.076	0.076	0.000	0.000	0.000	0.000
281	A	370	PRO	0	-0.046	-0.041	37.966	0.000	0.000	0.000	0.000	0.000	0.000
282	A	371	TYR	0	-0.045	-0.033	38.078	0.004	0.004	0.000	0.000	0.000	0.000
283	A	372	GLN	0	0.025	0.047	39.627	0.002	0.002	0.000	0.000	0.000	0.000
284	A	373	LEU	0	-0.021	-0.021	35.850	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	374	PRO	0	0.021	0.024	39.648	0.007	0.007	0.000	0.000	0.000	0.000
286	A	375	ASN	0	0.030	0.010	40.129	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	376	SER	0	0.017	-0.002	40.848	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	377	THR	0	-0.001	-0.006	42.259	0.002	0.002	0.000	0.000	0.000	0.000
289	A	378	ALA	0	-0.034	0.015	36.999	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	379	HIS	0	-0.057	-0.019	34.619	0.001	0.001	0.000	0.000	0.000	0.000
291	A	380	ASN	0	-0.003	-0.016	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	381	GLU	-1	-0.759	-0.867	30.043	-0.138	-0.138	0.000	0.000	0.000	0.000
293	A	382	THR	0	0.016	0.004	26.995	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	383	CYS	0	-0.053	-0.013	25.589	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	384	ALA	0	0.046	0.035	25.195	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	385	ASN	0	0.004	-0.001	26.069	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	386	ILE	0	0.004	0.005	20.867	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	387	GLY	0	0.031	0.024	21.202	-0.032	-0.032	0.000	0.000	0.000	0.000
299	A	388	ASN	0	0.003	-0.021	21.636	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	389	MET	0	-0.043	0.002	17.877	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	390	LEU	0	0.017	0.006	16.043	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	391	PHE	0	0.005	-0.010	17.157	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	392	ASN	0	0.005	-0.021	18.532	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	393	TRP	0	0.030	0.019	10.744	0.113	0.113	0.000	0.000	0.000	0.000
305	A	394	ARG	1	0.898	0.941	13.161	0.809	0.809	0.000	0.000	0.000	0.000
306	A	395	MET	0	-0.043	-0.015	14.997	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	396	LEU	0	0.005	0.024	14.566	0.011	0.011	0.000	0.000	0.000	0.000
308	A	397	GLU	-1	-0.837	-0.927	9.155	-1.202	-1.202	0.000	0.000	0.000	0.000
309	A	398	VAL	0	0.011	-0.005	12.805	-0.055	-0.055	0.000	0.000	0.000	0.000
310	A	399	THR	0	-0.089	-0.068	14.913	0.065	0.065	0.000	0.000	0.000	0.000
311	A	400	GLY	0	-0.010	-0.010	15.988	0.038	0.038	0.000	0.000	0.000	0.000
312	A	401	ASP	-1	-0.863	-0.911	16.814	-0.140	-0.140	0.000	0.000	0.000	0.000
313	A	402	ALA	0	0.040	0.004	19.767	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	403	LYS	1	0.847	0.920	20.864	0.234	0.234	0.000	0.000	0.000	0.000
315	A	404	TYR	0	-0.037	-0.018	19.115	0.015	0.015	0.000	0.000	0.000	0.000
316	A	405	ALA	0	0.057	0.019	18.170	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	406	GLU	-1	-0.807	-0.892	19.638	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	407	LEU	0	-0.014	-0.014	22.822	0.016	0.016	0.000	0.000	0.000	0.000
319	A	408	VAL	0	0.007	0.013	17.396	0.005	0.005	0.000	0.000	0.000	0.000
320	A	409	GLU	-1	-0.775	-0.871	20.647	0.041	0.041	0.000	0.000	0.000	0.000
321	A	410	THR	0	-0.056	-0.033	22.624	0.017	0.017	0.000	0.000	0.000	0.000
322	A	411	CYS	0	0.003	0.009	23.175	0.007	0.007	0.000	0.000	0.000	0.000
323	A	412	LEU	0	0.017	0.017	19.938	0.008	0.008	0.000	0.000	0.000	0.000
324	A	413	TYR	0	0.020	0.004	23.483	0.017	0.017	0.000	0.000	0.000	0.000
325	A	414	ASN	0	-0.084	-0.054	26.602	0.014	0.014	0.000	0.000	0.000	0.000
326	A	415	SER	0	-0.027	-0.027	27.619	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	416	VAL	0	0.011	0.017	22.954	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	417	LEU	0	-0.001	0.009	25.995	0.007	0.007	0.000	0.000	0.000	0.000
329	A	418	SER	0	0.000	-0.006	27.316	0.007	0.007	0.000	0.000	0.000	0.000
330	A	419	GLY	0	0.033	0.019	29.276	0.002	0.002	0.000	0.000	0.000	0.000
331	A	420	ILE	0	-0.081	-0.023	27.871	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	421	SER	0	-0.027	-0.038	30.760	0.001	0.001	0.000	0.000	0.000	0.000
333	A	422	LEU	0	0.013	0.001	31.753	0.005	0.005	0.000	0.000	0.000	0.000
334	A	423	ASP	-1	-0.752	-0.845	32.597	0.038	0.038	0.000	0.000	0.000	0.000
335	A	424	GLY	0	0.015	0.012	30.477	0.004	0.004	0.000	0.000	0.000	0.000
336	A	425	LYS	1	0.984	1.008	30.865	-0.043	-0.043	0.000	0.000	0.000	0.000
337	A	426	LYS	1	0.869	0.926	33.505	-0.027	-0.027	0.000	0.000	0.000	0.000
338	A	427	TYR	0	0.035	-0.008	28.157	0.000	0.000	0.000	0.000	0.000	0.000
339	A	428	PHE	0	-0.017	0.000	32.660	0.000	0.000	0.000	0.000	0.000	0.000
340	A	429	TYR	0	-0.072	-0.041	32.078	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	430	THR	0	0.005	-0.001	32.984	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	431	ASN	0	-0.030	-0.014	31.252	0.017	0.017	0.000	0.000	0.000	0.000
343	A	432	PRO	0	0.054	0.037	34.779	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	433	LEU	0	0.022	0.014	35.308	0.004	0.004	0.000	0.000	0.000	0.000
345	A	434	ARG	1	0.854	0.894	38.938	0.039	0.039	0.000	0.000	0.000	0.000
346	A	435	ILE	0	-0.048	-0.010	41.697	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	436	SER	0	0.044	0.017	44.654	0.003	0.003	0.000	0.000	0.000	0.000
348	A	437	ALA	0	-0.020	-0.033	48.377	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	438	ASP	-1	-0.834	-0.904	50.893	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	439	LEU	0	-0.090	-0.029	46.578	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	440	PRO	0	0.024	0.014	50.799	0.000	0.000	0.000	0.000	0.000	0.000
352	A	441	TYR	0	-0.015	-0.008	46.734	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	442	THR	0	-0.019	-0.014	46.852	0.002	0.002	0.000	0.000	0.000	0.000
354	A	443	LEU	0	-0.018	-0.002	42.567	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	444	ARG	1	0.847	0.878	40.089	0.089	0.089	0.000	0.000	0.000	0.000
356	A	445	TRP	0	0.019	-0.001	37.982	0.001	0.001	0.000	0.000	0.000	0.000
357	A	446	PRO	0	0.031	0.031	38.800	0.002	0.002	0.000	0.000	0.000	0.000
358	A	447	LYS	1	0.855	0.908	39.514	0.053	0.053	0.000	0.000	0.000	0.000
359	A	448	GLU	-1	-0.891	-0.940	40.377	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	449	ARG	1	0.762	0.893	33.394	0.007	0.007	0.000	0.000	0.000	0.000
361	A	450	THR	0	0.032	0.006	36.703	0.006	0.006	0.000	0.000	0.000	0.000
362	A	451	GLU	-1	-0.921	-0.956	35.613	0.006	0.006	0.000	0.000	0.000	0.000
363	A	452	TYR	0	-0.045	-0.015	36.168	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	453	ILE	0	0.019	0.004	30.906	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	454	SER	0	-0.008	-0.024	33.834	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	455	CYS	0	0.001	0.019	35.336	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	456	PHE	0	-0.024	-0.005	32.796	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	457	CYS	0	0.091	0.041	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	459	PRO	0	0.051	0.030	26.966	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	460	PRO	0	0.050	0.020	25.879	0.007	0.007	0.000	0.000	0.000	0.000
371	A	461	ASN	0	-0.007	-0.010	21.836	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	462	THR	0	0.022	0.003	22.588	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	463	LEU	0	0.024	0.017	23.549	0.008	0.008	0.000	0.000	0.000	0.000
374	A	464	ARG	1	0.794	0.862	17.983	0.319	0.319	0.000	0.000	0.000	0.000
375	A	465	THR	0	-0.013	-0.017	18.844	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	466	LEU	0	-0.026	-0.017	19.085	0.022	0.022	0.000	0.000	0.000	0.000
377	A	467	CYS	0	-0.074	-0.031	19.815	0.039	0.039	0.000	0.000	0.000	0.000
378	A	468	GLN	0	-0.051	-0.032	15.097	0.028	0.028	0.000	0.000	0.000	0.000
379	A	469	ALA	0	0.034	0.025	15.442	0.005	0.005	0.000	0.000	0.000	0.000
380	A	470	GLN	0	0.049	0.005	14.418	-0.080	-0.080	0.000	0.000	0.000	0.000
381	A	471	ASN	0	-0.057	-0.037	11.157	0.163	0.163	0.000	0.000	0.000	0.000
382	A	472	TYR	0	0.001	-0.007	11.743	-0.134	-0.134	0.000	0.000	0.000	0.000
383	A	473	ALA	0	-0.018	0.009	14.354	-0.026	-0.026	0.000	0.000	0.000	0.000
384	A	474	TYR	0	-0.006	-0.044	12.018	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	475	THR	0	-0.004	0.000	9.840	0.004	0.004	0.000	0.000	0.000	0.000
386	A	476	LEU	0	-0.040	-0.023	6.153	0.276	0.276	0.000	0.000	0.000	0.000
387	A	477	SER	0	0.087	0.032	9.526	-0.292	-0.292	0.000	0.000	0.000	0.000
388	A	478	PRO	0	0.010	-0.009	10.287	0.217	0.217	0.000	0.000	0.000	0.000
389	A	479	GLU	-1	-0.878	-0.923	11.463	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	480	GLY	0	-0.043	-0.025	12.901	0.066	0.066	0.000	0.000	0.000	0.000
391	A	481	ILE	0	-0.025	-0.005	11.641	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	482	TYR	0	0.008	0.019	12.841	-0.053	-0.053	0.000	0.000	0.000	0.000
393	A	483	CYS	0	-0.030	-0.010	14.705	0.065	0.065	0.000	0.000	0.000	0.000
394	A	484	ASN	0	0.009	0.012	13.929	-0.051	-0.051	0.000	0.000	0.000	0.000
395	A	485	LEU	0	-0.025	-0.012	17.461	-0.029	-0.029	0.000	0.000	0.000	0.000
396	A	486	TYR	0	-0.014	-0.026	19.149	0.056	0.056	0.000	0.000	0.000	0.000
397	A	487	GLY	0	0.032	0.001	21.768	-0.030	-0.030	0.000	0.000	0.000	0.000
398	A	488	ALA	0	-0.028	0.006	20.984	0.040	0.040	0.000	0.000	0.000	0.000
399	A	489	ASN	0	0.006	0.010	16.942	0.073	0.073	0.000	0.000	0.000	0.000
400	A	490	THR	0	0.012	0.021	16.260	-0.055	-0.055	0.000	0.000	0.000	0.000
401	A	491	LEU	0	0.022	0.018	10.006	0.043	0.043	0.000	0.000	0.000	0.000
402	A	492	THR	0	-0.043	-0.022	10.967	-0.214	-0.214	0.000	0.000	0.000	0.000
403	A	493	THR	0	0.053	0.038	6.612	0.700	0.700	0.000	0.000	0.000	0.000
404	A	494	ASN	0	0.007	-0.007	6.093	-1.064	-1.064	0.000	0.000	0.000	0.000
405	A	495	TRP	0	0.049	0.014	6.718	0.167	0.167	0.000	0.000	0.000	0.000
406	A	496	LYS	1	0.852	0.913	7.619	-0.701	-0.701	0.000	0.000	0.000	0.000
407	A	497	ASP	-1	-0.860	-0.915	8.697	1.301	1.301	0.000	0.000	0.000	0.000
408	A	498	LYS	1	0.802	0.890	10.274	-0.938	-0.938	0.000	0.000	0.000	0.000
409	A	499	GLY	0	0.034	0.019	10.948	-0.178	-0.178	0.000	0.000	0.000	0.000
410	A	500	GLU	-1	-0.851	-0.910	10.885	1.538	1.538	0.000	0.000	0.000	0.000
411	A	501	LEU	0	-0.040	-0.021	11.282	-0.261	-0.261	0.000	0.000	0.000	0.000
412	A	502	ALA	0	-0.028	-0.015	12.079	0.181	0.181	0.000	0.000	0.000	0.000
413	A	503	LEU	0	-0.057	-0.032	14.649	-0.121	-0.121	0.000	0.000	0.000	0.000
414	A	504	VAL	0	0.027	0.002	17.018	0.049	0.049	0.000	0.000	0.000	0.000
415	A	505	GLN	0	0.037	0.027	18.687	-0.085	-0.085	0.000	0.000	0.000	0.000
416	A	506	GLU	-1	-0.879	-0.945	21.079	0.286	0.286	0.000	0.000	0.000	0.000
417	A	507	THR	0	-0.004	-0.040	24.079	-0.022	-0.022	0.000	0.000	0.000	0.000
418	A	508	ASP	-1	-0.793	-0.890	26.778	0.139	0.139	0.000	0.000	0.000	0.000
419	A	509	TYR	0	-0.075	-0.029	24.602	-0.018	-0.018	0.000	0.000	0.000	0.000
420	A	510	PRO	0	-0.022	-0.025	26.876	0.014	0.014	0.000	0.000	0.000	0.000
421	A	511	TRP	0	-0.009	0.000	28.639	-0.022	-0.022	0.000	0.000	0.000	0.000
422	A	512	GLU	-1	-0.870	-0.940	30.900	0.104	0.104	0.000	0.000	0.000	0.000
423	A	513	GLY	0	0.008	0.001	29.526	0.006	0.006	0.000	0.000	0.000	0.000
424	A	514	ASN	0	-0.012	0.004	29.741	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	515	VAL	0	-0.010	0.005	22.972	0.012	0.012	0.000	0.000	0.000	0.000
426	A	516	ARG	1	0.837	0.914	25.178	-0.240	-0.240	0.000	0.000	0.000	0.000
427	A	517	VAL	0	-0.016	0.002	19.195	0.026	0.026	0.000	0.000	0.000	0.000
428	A	518	THR	0	0.026	0.007	21.419	-0.032	-0.032	0.000	0.000	0.000	0.000
429	A	519	LEU	0	0.027	0.019	17.353	0.070	0.070	0.000	0.000	0.000	0.000
430	A	520	ASN	0	-0.011	0.003	18.458	-0.079	-0.079	0.000	0.000	0.000	0.000
431	A	521	LYS	1	0.810	0.882	16.013	-1.040	-1.040	0.000	0.000	0.000	0.000
432	A	522	VAL	0	0.069	0.037	16.237	0.072	0.072	0.000	0.000	0.000	0.000
433	A	523	PRO	0	0.013	0.026	13.125	-0.078	-0.078	0.000	0.000	0.000	0.000
434	A	524	ARG	1	0.961	0.945	16.281	-0.551	-0.551	0.000	0.000	0.000	0.000
435	A	525	LYS	1	0.944	0.969	17.458	-0.415	-0.415	0.000	0.000	0.000	0.000
436	A	526	ALA	0	0.011	0.035	15.285	-0.025	-0.025	0.000	0.000	0.000	0.000
437	A	527	GLY	0	0.014	0.007	16.942	-0.038	-0.038	0.000	0.000	0.000	0.000
438	A	528	ALA	0	-0.034	-0.020	19.538	0.028	0.028	0.000	0.000	0.000	0.000
439	A	529	PHE	0	-0.005	-0.011	15.703	0.017	0.017	0.000	0.000	0.000	0.000
440	A	530	SER	0	-0.010	-0.034	17.122	0.026	0.026	0.000	0.000	0.000	0.000
441	A	531	LEU	0	-0.056	-0.017	16.387	0.065	0.065	0.000	0.000	0.000	0.000
442	A	532	PHE	0	0.022	-0.001	16.139	-0.032	-0.032	0.000	0.000	0.000	0.000
443	A	533	PHE	0	0.023	-0.001	18.772	0.034	0.034	0.000	0.000	0.000	0.000
444	A	534	ARG	1	0.831	0.923	19.960	-0.013	-0.013	0.000	0.000	0.000	0.000
445	A	535	ILE	0	0.026	0.026	21.936	0.025	0.025	0.000	0.000	0.000	0.000
446	A	536	PRO	0	0.000	-0.008	25.259	-0.021	-0.021	0.000	0.000	0.000	0.000
447	A	537	GLU	-1	-0.892	-0.936	26.578	-0.086	-0.086	0.000	0.000	0.000	0.000
448	A	538	TRP	0	-0.039	-0.023	27.420	0.007	0.007	0.000	0.000	0.000	0.000
449	A	539	CYS	0	-0.079	-0.016	29.709	0.010	0.010	0.000	0.000	0.000	0.000
450	A	540	GLY	0	0.030	0.015	31.560	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	541	LYS	1	0.833	0.904	34.114	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	542	ALA	0	0.066	0.023	29.718	0.004	0.004	0.000	0.000	0.000	0.000
453	A	543	ALA	0	-0.020	0.001	31.479	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	544	LEU	0	0.047	0.024	25.687	0.009	0.009	0.000	0.000	0.000	0.000
455	A	545	THR	0	-0.026	-0.006	28.841	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	546	VAL	0	0.001	-0.025	25.976	0.016	0.016	0.000	0.000	0.000	0.000
457	A	547	ASN	0	-0.049	-0.048	27.249	0.002	0.002	0.000	0.000	0.000	0.000
458	A	548	GLY	0	0.053	0.037	29.672	-0.007	-0.007	0.000	0.000	0.000	0.000
459	A	549	GLN	0	-0.049	-0.019	31.765	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	550	PRO	0	0.016	0.002	31.577	0.007	0.007	0.000	0.000	0.000	0.000
461	A	551	VAL	0	-0.028	0.004	27.922	0.000	0.000	0.000	0.000	0.000	0.000
462	A	552	SER	0	-0.019	-0.009	31.019	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	553	MET	0	-0.016	-0.012	28.902	0.005	0.005	0.000	0.000	0.000	0.000
464	A	554	ASN	0	-0.051	-0.020	28.329	-0.015	-0.015	0.000	0.000	0.000	0.000
465	A	555	ALA	0	0.024	0.016	26.503	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	556	LYS	1	0.973	0.985	28.541	0.054	0.054	0.000	0.000	0.000	0.000
467	A	557	ALA	0	0.052	0.024	28.044	0.003	0.003	0.000	0.000	0.000	0.000
468	A	558	ASN	0	-0.037	-0.024	25.116	-0.012	-0.012	0.000	0.000	0.000	0.000
469	A	559	THR	0	-0.037	-0.019	23.651	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	560	TYR	0	0.004	-0.029	16.974	0.007	0.007	0.000	0.000	0.000	0.000
471	A	561	ALA	0	-0.003	0.006	22.193	-0.009	-0.009	0.000	0.000	0.000	0.000
472	A	562	GLU	-1	-0.823	-0.882	20.685	0.060	0.060	0.000	0.000	0.000	0.000
473	A	563	VAL	0	-0.021	-0.016	21.558	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	564	ASN	0	0.006	0.008	20.779	0.061	0.061	0.000	0.000	0.000	0.000
475	A	565	ARG	1	0.958	0.979	21.592	-0.211	-0.211	0.000	0.000	0.000	0.000
476	A	566	THR	0	-0.017	-0.002	21.273	0.014	0.014	0.000	0.000	0.000	0.000
477	A	567	TRP	0	-0.030	-0.011	18.812	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	568	LYS	1	0.872	0.930	20.944	-0.262	-0.262	0.000	0.000	0.000	0.000
479	A	569	LYS	1	0.957	0.960	21.531	-0.467	-0.467	0.000	0.000	0.000	0.000
480	A	570	GLY	0	-0.042	-0.022	22.470	-0.036	-0.036	0.000	0.000	0.000	0.000
481	A	571	ASP	-1	-0.809	-0.868	22.786	0.285	0.285	0.000	0.000	0.000	0.000
482	A	572	VAL	0	0.008	-0.003	23.524	0.032	0.032	0.000	0.000	0.000	0.000
483	A	573	VAL	0	-0.034	-0.003	22.534	-0.029	-0.029	0.000	0.000	0.000	0.000
484	A	574	GLU	-1	-0.848	-0.918	25.036	0.202	0.202	0.000	0.000	0.000	0.000
485	A	575	LEU	0	-0.023	0.006	24.687	-0.017	-0.017	0.000	0.000	0.000	0.000
486	A	576	VAL	0	0.012	0.005	27.541	0.006	0.006	0.000	0.000	0.000	0.000
487	A	577	MET	0	-0.023	-0.013	26.107	-0.017	-0.017	0.000	0.000	0.000	0.000
488	A	578	ASP	-1	-0.845	-0.909	31.000	0.050	0.050	0.000	0.000	0.000	0.000
489	A	579	MET	0	-0.056	-0.028	30.005	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	580	PRO	0	-0.013	-0.004	34.343	0.003	0.003	0.000	0.000	0.000	0.000
491	A	581	VAL	0	0.014	-0.001	36.650	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	582	CYS	0	-0.065	-0.026	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	583	LEU	0	0.025	0.011	38.785	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	584	LEU	0	-0.016	-0.005	34.879	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	585	GLU	-1	-0.765	-0.856	39.619	-0.033	-0.033	0.000	0.000	0.000	0.000
496	A	586	ALA	0	0.007	0.002	39.594	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	587	HIS	0	0.030	0.008	39.511	0.005	0.005	0.000	0.000	0.000	0.000
498	A	588	PRO	0	-0.007	-0.009	41.425	0.001	0.001	0.000	0.000	0.000	0.000
499	A	589	LEU	0	-0.025	-0.024	42.832	0.002	0.002	0.000	0.000	0.000	0.000
500	A	590	ALA	0	0.030	0.033	40.707	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	591	GLU	-1	-0.929	-0.971	42.776	-0.056	-0.056	0.000	0.000	0.000	0.000
502	A	592	GLU	-1	-0.865	-0.942	43.125	-0.067	-0.067	0.000	0.000	0.000	0.000
503	A	593	ILE	0	-0.044	-0.022	39.797	0.004	0.004	0.000	0.000	0.000	0.000
504	A	594	ARG	1	0.966	0.994	44.073	0.048	0.048	0.000	0.000	0.000	0.000
505	A	595	ASN	0	-0.072	-0.047	46.461	0.002	0.002	0.000	0.000	0.000	0.000
506	A	596	GLN	0	-0.006	0.014	44.893	0.004	0.004	0.000	0.000	0.000	0.000
507	A	597	VAL	0	-0.033	-0.015	42.526	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	598	VAL	0	0.030	0.026	37.315	0.001	0.001	0.000	0.000	0.000	0.000
509	A	599	VAL	0	0.021	0.008	39.025	0.001	0.001	0.000	0.000	0.000	0.000
510	A	600	LYS	1	0.946	0.986	29.713	0.028	0.028	0.000	0.000	0.000	0.000
511	A	601	ARG	1	0.874	0.926	34.375	-0.054	-0.054	0.000	0.000	0.000	0.000
512	A	602	GLY	0	0.051	0.027	31.255	0.005	0.005	0.000	0.000	0.000	0.000
513	A	603	PRO	0	-0.029	-0.006	27.215	-0.013	-0.013	0.000	0.000	0.000	0.000
514	A	604	LEU	0	-0.026	-0.003	29.169	-0.013	-0.013	0.000	0.000	0.000	0.000
515	A	605	VAL	0	0.000	-0.015	31.453	0.000	0.000	0.000	0.000	0.000	0.000
516	A	606	TYR	0	-0.089	-0.062	33.963	0.005	0.005	0.000	0.000	0.000	0.000
517	A	607	CYS	0	-0.092	-0.027	37.113	-0.008	-0.008	0.000	0.000	0.000	0.000
518	A	608	LEU	0	0.054	0.023	39.782	0.006	0.006	0.000	0.000	0.000	0.000
519	A	609	GLU	-1	-0.720	-0.859	41.527	0.000	0.000	0.000	0.000	0.000	0.000
520	A	610	SER	0	0.034	0.012	44.476	0.002	0.002	0.000	0.000	0.000	0.000
521	A	611	MET	0	-0.006	-0.004	45.109	0.001	0.001	0.000	0.000	0.000	0.000
522	A	612	ASP	-1	-0.817	-0.861	43.811	0.025	0.025	0.000	0.000	0.000	0.000
523	A	613	ILE	0	-0.012	-0.001	47.394	0.000	0.000	0.000	0.000	0.000	0.000
524	A	614	ALA	0	-0.011	-0.005	50.476	0.001	0.001	0.000	0.000	0.000	0.000
525	A	615	ASN	0	-0.030	-0.042	53.449	0.000	0.000	0.000	0.000	0.000	0.000
526	A	616	GLY	0	0.014	0.017	53.929	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	617	GLU	-1	-0.927	-0.947	54.680	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	618	LYS	1	0.801	0.874	52.831	0.016	0.016	0.000	0.000	0.000	0.000
529	A	619	ILE	0	0.025	-0.004	45.946	0.000	0.000	0.000	0.000	0.000	0.000
530	A	620	ASP	-1	-0.884	-0.929	50.250	-0.020	-0.020	0.000	0.000	0.000	0.000
531	A	621	ASN	0	-0.047	-0.013	51.776	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	622	ILE	0	0.002	0.014	48.908	0.002	0.002	0.000	0.000	0.000	0.000
533	A	623	LEU	0	-0.029	-0.018	50.397	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	624	ILE	0	0.033	0.010	45.568	0.004	0.004	0.000	0.000	0.000	0.000
535	A	625	PRO	0	-0.004	-0.004	48.909	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	626	ALA	0	0.010	-0.016	47.566	0.001	0.001	0.000	0.000	0.000	0.000
537	A	627	ASP	-1	-0.898	-0.945	47.035	0.004	0.004	0.000	0.000	0.000	0.000
538	A	628	ILE	0	-0.003	0.014	46.065	0.003	0.003	0.000	0.000	0.000	0.000
539	A	629	LYS	1	0.830	0.915	46.750	-0.010	-0.010	0.000	0.000	0.000	0.000
540	A	630	LEU	0	-0.014	-0.003	42.748	0.001	0.001	0.000	0.000	0.000	0.000
541	A	631	ILE	0	-0.015	-0.017	43.543	0.002	0.002	0.000	0.000	0.000	0.000
542	A	632	PRO	0	0.011	0.010	39.248	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	633	LYS	1	0.876	0.926	40.964	-0.038	-0.038	0.000	0.000	0.000	0.000
544	A	634	LYS	1	0.854	0.923	34.129	-0.109	-0.109	0.000	0.000	0.000	0.000
545	A	635	THR	0	-0.036	-0.012	39.311	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	636	THR	0	0.005	-0.001	38.534	0.003	0.003	0.000	0.000	0.000	0.000
547	A	637	ILE	0	-0.020	-0.008	37.957	-0.006	-0.006	0.000	0.000	0.000	0.000
548	A	638	GLU	-1	-0.909	-0.958	36.898	0.045	0.045	0.000	0.000	0.000	0.000
549	A	639	GLY	0	-0.032	-0.023	36.460	0.005	0.005	0.000	0.000	0.000	0.000
550	A	640	SER	0	-0.025	-0.006	32.511	0.007	0.007	0.000	0.000	0.000	0.000
551	A	641	SER	0	-0.051	-0.025	34.324	-0.008	-0.008	0.000	0.000	0.000	0.000
552	A	642	ILE	0	0.049	0.011	33.938	0.004	0.004	0.000	0.000	0.000	0.000
553	A	643	VAL	0	-0.047	-0.018	35.348	0.000	0.000	0.000	0.000	0.000	0.000
554	A	644	ALA	0	0.032	0.034	37.212	-0.007	-0.007	0.000	0.000	0.000	0.000
555	A	645	LEU	0	-0.012	-0.013	38.588	0.004	0.004	0.000	0.000	0.000	0.000
556	A	646	GLU	-1	-0.815	-0.901	42.049	0.033	0.033	0.000	0.000	0.000	0.000
557	A	647	GLY	0	0.052	0.016	45.845	0.001	0.001	0.000	0.000	0.000	0.000
558	A	648	LYS	1	0.796	0.897	48.455	-0.016	-0.016	0.000	0.000	0.000	0.000
559	A	649	ALA	0	0.018	0.025	49.650	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	650	ARG	1	0.899	0.918	51.405	0.006	0.006	0.000	0.000	0.000	0.000
561	A	651	LEU	0	-0.025	0.006	53.731	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	652	ALA	0	-0.036	-0.020	55.938	0.000	0.000	0.000	0.000	0.000	0.000
563	A	653	SER	0	-0.034	-0.030	57.798	0.002	0.002	0.000	0.000	0.000	0.000
564	A	654	SER	0	-0.008	-0.014	59.334	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	655	GLU	-1	-0.885	-0.934	60.893	-0.013	-0.013	0.000	0.000	0.000	0.000
566	A	656	SER	0	-0.010	-0.019	61.280	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	657	TRP	0	0.013	-0.014	57.181	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	658	GLU	-1	-0.917	-0.942	60.473	-0.021	-0.021	0.000	0.000	0.000	0.000
569	A	659	GLY	0	-0.012	-0.001	61.738	0.001	0.001	0.000	0.000	0.000	0.000
570	A	660	VAL	0	-0.053	-0.022	61.775	0.000	0.000	0.000	0.000	0.000	0.000
571	A	661	LEU	0	-0.004	0.009	57.162	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	662	TYR	0	-0.017	-0.024	57.778	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	663	ARG	1	0.888	0.952	60.448	0.018	0.018	0.000	0.000	0.000	0.000
574	A	664	PRO	0	0.000	-0.008	62.629	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	665	VAL	0	-0.007	0.007	59.775	0.001	0.001	0.000	0.000	0.000	0.000
576	A	666	VAL	0	0.010	0.023	60.406	0.001	0.001	0.000	0.000	0.000	0.000
577	A	667	GLN	0	-0.010	-0.015	61.503	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	668	ALA	0	0.014	-0.012	57.891	0.000	0.000	0.000	0.000	0.000	0.000
579	A	669	GLU	-1	-0.867	-0.921	59.363	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	670	LYS	1	0.977	1.008	59.719	0.002	0.002	0.000	0.000	0.000	0.000
581	A	671	THR	0	-0.040	-0.032	55.810	0.000	0.000	0.000	0.000	0.000	0.000
582	A	672	VAL	0	0.025	0.014	52.769	0.000	0.000	0.000	0.000	0.000	0.000
583	A	673	ASP	-1	-0.856	-0.902	51.728	0.017	0.017	0.000	0.000	0.000	0.000
584	A	674	ILE	0	0.011	0.004	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	675	ARG	1	0.848	0.910	43.521	-0.027	-0.027	0.000	0.000	0.000	0.000
586	A	676	LEU	0	-0.023	-0.002	40.924	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	677	ILE	0	0.033	0.008	38.350	0.007	0.007	0.000	0.000	0.000	0.000
588	A	678	PRO	0	0.027	0.008	33.510	-0.007	-0.007	0.000	0.000	0.000	0.000
589	A	679	TYR	0	-0.011	-0.042	32.725	0.000	0.000	0.000	0.000	0.000	0.000
590	A	680	TYR	0	0.041	0.008	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	681	ALA	0	-0.002	0.000	32.507	0.000	0.000	0.000	0.000	0.000	0.000
592	A	682	TRP	0	-0.021	0.001	35.051	0.005	0.005	0.000	0.000	0.000	0.000
593	A	683	GLY	0	0.034	0.009	37.116	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	684	ASN	0	-0.067	-0.047	35.312	0.001	0.001	0.000	0.000	0.000	0.000
595	A	685	ARG	1	0.780	0.853	39.380	-0.014	-0.014	0.000	0.000	0.000	0.000
596	A	686	GLY	0	0.017	0.019	43.046	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	687	LYS	1	0.965	0.990	44.159	0.014	0.014	0.000	0.000	0.000	0.000
598	A	688	GLY	0	-0.008	-0.007	45.887	0.003	0.003	0.000	0.000	0.000	0.000
599	A	689	GLU	-1	-0.874	-0.934	46.422	-0.019	-0.019	0.000	0.000	0.000	0.000
600	A	690	MET	0	-0.016	0.003	39.169	0.003	0.003	0.000	0.000	0.000	0.000
601	A	691	THR	0	0.025	0.010	42.553	-0.007	-0.007	0.000	0.000	0.000	0.000
602	A	692	VAL	0	0.014	0.013	37.191	0.004	0.004	0.000	0.000	0.000	0.000
603	A	693	TRP	0	0.004	0.003	37.806	0.004	0.004	0.000	0.000	0.000	0.000
604	A	694	MET	0	0.020	0.019	42.392	0.002	0.002	0.000	0.000	0.000	0.000
605	A	695	PRO	0	0.070	0.034	45.829	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	696	LEU	0	0.004	0.022	46.020	0.003	0.003	0.000	0.000	0.000	0.000
607	A	697	ALA	0	-0.034	-0.015	48.972	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	698	ARG	1	0.843	0.886	46.298	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)