FMO DATABASE

FMODB ID: 1N18Z

Calculation Name: 1I5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I5P

Chain ID: A

ChEMBL ID:

UniProt ID: P0A377

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	632
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15146555.273591
FMO2-HF: Nuclear repulsion	14898840.951368
FMO2-HF: Total energy	-247714.322224
FMO2-MP2: Total energy	-248443.040757

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.093	-2.624	6.318	-4.418	-8.368	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASN	0	0.051	0.021	3.760	-2.110	0.356	-0.006	-1.342	-1.118	0.005
4	A	4	VAL	0	0.007	0.005	2.352	-0.447	-0.662	3.904	-0.733	-2.956	0.001
5	A	5	LEU	0	-0.006	-0.003	2.486	-5.697	-3.443	1.198	-1.378	-2.074	-0.019
6	A	6	ASN	0	0.017	-0.012	2.319	-2.882	-1.119	1.224	-0.945	-2.041	-0.007
7	A	7	SER	0	-0.020	-0.023	5.444	0.283	0.283	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.079	0.046	8.899	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.725	0.861	11.630	0.342	0.342	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.009	-0.006	15.177	0.043	0.043	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.016	-0.004	15.819	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.086	0.039	14.429	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.059	-0.038	14.004	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.785	-0.886	11.749	0.183	0.183	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.036	0.023	7.774	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.046	-0.011	9.601	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.070	-0.054	12.174	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	-0.005	11.070	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.023	0.000	5.962	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.040	-0.016	7.112	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.017	-0.011	9.684	0.025	0.025	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.759	-0.854	11.542	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.010	0.006	11.427	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.008	-0.017	13.591	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.008	0.002	16.463	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.020	0.007	18.734	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.863	-0.947	19.797	-0.266	-0.266	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.757	0.819	17.212	0.198	0.198	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.787	0.895	21.941	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.002	-0.006	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.050	0.005	28.275	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.782	-0.878	30.565	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.030	0.000	25.935	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.050	0.036	25.833	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.022	-0.004	28.648	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.856	0.897	31.373	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.830	-0.901	24.725	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.011	0.001	28.191	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.045	-0.030	31.571	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.788	-0.855	30.630	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.017	-0.018	28.912	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.748	0.852	31.293	0.096	0.096	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.764	0.859	33.497	0.076	0.076	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.061	-0.050	30.719	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.798	-0.861	28.811	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.037	-0.025	31.430	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.010	0.007	32.817	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.033	-0.012	33.230	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.023	-0.023	36.751	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	0.005	34.842	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.107	0.054	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.004	34.905	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.021	0.014	34.556	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.015	0.018	34.635	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.076	0.056	31.570	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.029	-0.005	30.860	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.022	-0.003	32.537	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.012	-0.013	30.978	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.017	-0.027	28.372	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.018	-0.011	29.218	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.008	-0.004	31.835	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.010	-0.009	26.693	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.820	0.909	24.961	0.148	0.148	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.771	0.881	28.877	0.091	0.091	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.020	-0.008	29.800	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.011	0.008	27.089	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.001	-0.004	26.991	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.005	-0.007	29.289	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.024	0.016	31.412	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.029	-0.009	33.081	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.897	0.945	34.617	0.080	0.080	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.787	0.863	38.014	0.058	0.058	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.035	-0.024	36.255	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.018	-0.014	39.038	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.034	0.011	42.428	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.826	-0.896	36.717	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.025	-0.009	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.031	-0.022	40.025	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.011	0.005	42.032	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.035	-0.010	35.954	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.016	-0.020	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.021	-0.022	41.953	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.044	0.050	42.643	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.016	-0.029	44.534	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.017	0.015	47.468	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.045	-0.035	47.214	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.010	-0.024	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.030	0.029	44.766	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.031	0.023	40.593	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.004	0.014	43.583	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.020	-0.009	45.448	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.907	-0.950	42.353	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.036	0.016	40.666	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.023	0.013	43.423	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.875	0.920	46.825	0.059	0.059	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.756	-0.868	40.497	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.028	0.004	43.352	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.781	-0.857	44.462	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.011	-0.004	45.031	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.016	-0.003	39.009	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.042	-0.028	43.489	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.027	0.001	45.915	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.041	-0.012	48.063	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.793	0.856	50.685	0.059	0.059	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.013	0.014	51.617	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.012	-0.003	54.748	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.046	0.014	58.105	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.839	-0.907	59.962	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.011	-0.016	54.866	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.022	-0.007	53.900	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.015	0.018	55.848	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.849	0.913	56.907	0.051	0.051	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.041	0.014	51.208	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.030	-0.030	53.038	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.027	0.016	54.306	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.767	-0.857	53.291	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.037	-0.007	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.017	0.009	51.079	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.013	-0.009	53.647	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.020	-0.014	47.355	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.010	0.007	49.147	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.012	0.006	50.182	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.051	0.015	53.083	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.036	0.015	46.260	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.787	0.913	49.367	0.044	0.044	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.782	-0.889	50.435	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.010	-0.008	47.534	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.011	-0.007	46.159	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.053	0.028	49.225	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.016	0.011	52.022	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.008	0.006	47.915	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.762	-0.860	47.329	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.000	-0.004	50.245	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.041	-0.019	52.601	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.021	-0.014	47.575	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.041	-0.014	50.912	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.015	-0.001	52.923	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.012	-0.005	54.306	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.063	-0.032	54.383	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.004	0.008	59.341	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.031	0.020	60.016	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.061	-0.034	56.666	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.076	0.056	58.781	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.024	0.006	56.218	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.025	-0.026	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.093	0.076	50.917	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.041	0.005	53.920	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.005	0.003	55.148	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.007	-0.018	54.023	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.015	-0.002	50.268	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.010	-0.002	52.697	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.024	-0.016	55.295	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.005	0.010	49.904	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.053	0.040	50.212	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.032	-0.024	52.265	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.013	-0.010	54.236	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.025	0.004	46.793	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.043	-0.010	51.331	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.018	-0.005	53.262	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.819	0.892	52.407	0.053	0.053	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.003	0.003	46.611	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.049	0.016	50.629	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.058	-0.026	53.043	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.034	-0.015	48.334	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.018	-0.015	48.830	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.008	0.014	51.259	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.066	0.023	53.663	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.004	0.003	54.162	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.039	0.004	51.874	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.059	-0.030	48.998	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.037	0.011	43.493	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.005	0.004	45.261	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.021	-0.013	46.601	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.004	0.016	42.160	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.037	0.011	41.137	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.008	0.002	42.231	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.015	-0.003	43.958	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.013	0.012	39.548	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.058	0.025	37.731	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.010	-0.001	41.898	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.001	0.003	42.417	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.024	0.003	37.595	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.024	0.010	40.598	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.009	0.018	43.373	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.021	-0.005	40.987	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.029	-0.033	39.692	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.035	-0.005	41.189	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.019	-0.004	44.249	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.823	0.902	34.059	0.115	0.115	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.750	-0.868	40.726	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.023	-0.004	42.707	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.077	-0.043	42.222	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.074	-0.036	37.514	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.042	-0.031	41.446	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.013	0.011	44.073	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.908	-0.956	46.331	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.912	-0.961	43.002	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.027	-0.029	45.438	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.002	0.014	49.936	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.073	-0.033	49.132	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.021	0.008	51.406	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.090	0.025	51.018	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.019	0.013	51.435	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.001	0.021	51.898	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.055	0.032	45.406	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.814	0.874	46.963	0.070	0.070	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.008	-0.012	48.819	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.028	-0.005	47.255	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.915	0.958	41.840	0.077	0.077	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.824	-0.878	44.984	-0.080	-0.080	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.024	-0.012	47.266	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.026	0.027	39.759	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.910	0.968	42.472	0.094	0.094	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.038	-0.029	43.532	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.097	0.043	45.942	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.013	0.006	39.270	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.799	0.890	42.252	0.080	0.080	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.863	-0.910	43.807	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.017	-0.035	43.398	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.021	-0.007	39.967	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.003	41.557	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.025	0.022	44.031	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	CYS	0	-0.020	0.008	40.929	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.019	0.009	38.393	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.025	-0.016	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.018	0.001	44.768	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.028	0.009	37.579	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.014	-0.024	39.975	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.066	-0.043	42.793	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.009	0.004	44.431	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.002	0.000	37.715	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.917	0.944	42.905	0.095	0.095	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.008	0.015	45.343	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.051	-0.014	40.976	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.008	-0.005	44.893	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.011	0.014	41.350	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.916	0.959	40.245	0.096	0.096	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.016	0.009	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	HIS	1	0.797	0.900	34.903	0.127	0.127	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.800	-0.919	36.356	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.051	-0.006	37.124	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.054	-0.029	31.332	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.775	-0.872	34.191	-0.135	-0.135	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.016	0.008	35.812	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.841	0.918	30.217	0.195	0.195	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.015	-0.023	31.066	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.001	0.000	33.280	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	MET	0	0.008	0.006	36.317	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.020	-0.021	31.189	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.005	0.007	30.048	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.026	-0.028	33.468	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.029	-0.013	36.437	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.011	-0.019	34.506	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.771	-0.843	28.732	-0.209	-0.209	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.049	-0.017	32.456	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.022	0.020	35.394	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.053	-0.031	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.026	0.003	30.230	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	TRP	0	0.013	-0.007	33.296	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.023	-0.009	34.318	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.035	-0.018	29.431	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.045	0.020	33.571	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.762	0.884	35.481	0.140	0.140	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.009	-0.015	31.764	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.057	0.017	32.406	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.036	0.029	27.681	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.036	-0.001	26.040	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	MET	0	0.041	0.020	19.007	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.008	-0.014	23.434	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.048	-0.034	19.126	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.014	-0.020	19.750	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.055	0.044	22.128	0.020	0.020	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.006	-0.010	24.792	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.004	23.688	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.012	0.020	26.181	0.021	0.021	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.004	-0.012	26.665	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.058	0.034	28.795	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.048	0.006	29.465	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.001	0.010	31.746	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.010	-0.024	33.426	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.066	0.024	36.493	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.054	-0.012	39.213	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.034	0.038	37.544	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.046	0.041	34.426	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.004	-0.006	38.653	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.004	0.029	39.927	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.009	-0.017	41.192	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.025	-0.023	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.054	0.010	41.889	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.034	0.012	40.817	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.022	-0.019	40.524	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.035	0.020	39.114	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	TRP	0	-0.004	-0.010	31.850	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.011	-0.004	34.863	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.016	0.017	33.827	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.006	0.027	32.606	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	TYR	0	0.048	0.027	30.433	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.036	-0.016	28.960	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.029	0.010	27.925	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.053	-0.036	26.894	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.028	-0.030	24.222	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.009	0.025	22.988	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.019	-0.014	18.641	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.005	-0.013	18.342	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.027	0.000	17.456	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.043	-0.018	14.100	-0.068	-0.068	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.005	0.015	9.151	0.063	0.063	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.002	0.012	12.747	-0.038	-0.038	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.006	0.017	12.826	-0.091	-0.091	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.030	-0.018	13.861	0.028	0.028	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.031	0.005	17.172	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.025	-0.018	20.198	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.058	0.016	22.576	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.039	-0.020	26.339	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.861	0.933	25.415	0.147	0.147	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.023	-0.005	30.778	0.006	0.006	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.055	0.012	33.870	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.008	0.019	36.201	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.033	-0.006	39.816	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.004	0.014	42.544	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.038	0.026	46.071	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.038	-0.010	49.314	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.035	0.007	51.691	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.007	-0.011	54.958	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.002	0.004	57.938	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.024	-0.001	54.348	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.041	0.028	54.632	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.023	0.014	50.590	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.074	-0.070	46.356	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.030	0.008	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.021	0.025	39.418	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.033	-0.019	38.564	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	HIS	0	-0.052	-0.019	34.259	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.017	-0.024	34.453	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.025	-0.011	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.033	-0.030	31.685	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	0.021	-0.001	30.304	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.022	0.009	26.348	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.923	0.973	22.692	0.264	0.264	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.020	0.021	19.610	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	ASN	0	0.035	0.018	17.419	0.019	0.019	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.005	-0.030	14.600	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	343	SER	0	0.014	-0.003	9.396	-0.073	-0.073	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.002	-0.006	10.317	0.068	0.068	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.031	-0.004	11.844	0.091	0.091	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.008	0.013	14.804	0.074	0.074	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.004	-0.025	17.194	-0.023	-0.023	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.014	-0.012	20.065	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.018	0.012	23.072	0.009	0.009	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.042	-0.020	26.247	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	351	ILE	0	0.025	0.020	26.630	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.001	0.004	30.254	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.019	-0.015	33.464	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	THR	0	-0.071	-0.065	32.010	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.064	-0.033	32.809	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.022	-0.009	32.802	0.009	0.009	0.000	0.000	0.000	0.000
357	A	357	ASN	0	0.040	0.024	29.791	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.036	0.010	25.619	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.008	-0.011	26.963	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.044	-0.017	23.316	0.008	0.008	0.000	0.000	0.000	0.000
361	A	361	ASN	0	0.047	0.009	18.862	-0.024	-0.024	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.101	-0.025	19.016	0.015	0.015	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.073	0.023	14.048	0.016	0.016	0.000	0.000	0.000	0.000
364	A	364	THR	0	0.028	0.024	11.168	0.061	0.061	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.080	-0.034	11.671	-0.071	-0.071	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.048	0.038	7.728	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.017	0.000	4.339	-0.100	0.016	-0.001	-0.010	-0.105	0.000
368	A	368	PRO	0	0.020	0.031	6.763	0.197	0.197	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.065	-0.026	6.913	0.154	0.154	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.003	0.004	7.075	0.180	0.180	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.027	-0.027	9.083	0.159	0.159	0.000	0.000	0.000	0.000
372	A	372	PRO	0	0.014	0.018	11.715	0.008	0.008	0.000	0.000	0.000	0.000
373	A	373	PHE	0	-0.017	-0.027	13.905	0.072	0.072	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.018	0.010	17.348	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.810	0.886	20.171	0.181	0.181	0.000	0.000	0.000	0.000
376	A	376	SER	0	0.031	0.006	22.565	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	377	TRP	0	-0.018	-0.001	23.998	0.008	0.008	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.002	-0.002	26.398	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.760	-0.829	30.070	-0.124	-0.124	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.070	-0.055	33.458	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.027	-0.010	36.265	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.076	-0.048	39.545	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.786	-0.829	39.835	-0.076	-0.076	0.000	0.000	0.000	0.000
384	A	384	ARG	1	0.989	0.966	43.122	0.062	0.062	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.833	-0.916	44.657	-0.057	-0.057	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.010	-0.011	48.305	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.035	-0.022	51.470	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.029	0.008	52.182	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.031	0.012	46.159	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.045	-0.008	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.026	0.011	39.474	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ASN	0	-0.037	-0.012	40.591	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	TRP	0	-0.029	-0.016	34.668	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.007	-0.019	32.397	0.006	0.006	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.023	-0.024	29.535	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.792	-0.895	27.557	-0.172	-0.172	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.035	-0.034	24.303	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	398	PHE	0	0.052	0.013	20.589	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLN	0	0.040	0.014	19.796	0.020	0.020	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.036	-0.026	14.350	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	401	THR	0	0.055	0.022	14.021	0.030	0.030	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.085	0.066	13.782	0.041	0.041	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.013	0.009	16.752	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.009	0.011	15.712	0.016	0.016	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.859	0.924	17.975	0.116	0.116	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.078	0.031	21.552	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	408	ALA	0	-0.048	0.009	24.178	0.006	0.006	0.000	0.000	0.000	0.000
408	A	409	PHE	0	-0.024	-0.012	27.297	0.012	0.012	0.000	0.000	0.000	0.000
409	A	410	SER	0	0.007	-0.005	28.020	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	411	ALA	0	-0.005	0.006	26.964	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	ARG	1	0.827	0.893	29.050	0.098	0.098	0.000	0.000	0.000	0.000
412	A	413	GLY	0	0.027	0.012	32.254	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	414	ASN	0	-0.013	-0.013	32.697	0.002	0.002	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.057	-0.023	27.895	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.001	-0.014	27.521	0.011	0.011	0.000	0.000	0.000	0.000
416	A	417	TYR	0	0.058	0.000	22.894	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	418	PHE	0	0.011	0.026	25.278	0.016	0.016	0.000	0.000	0.000	0.000
418	A	419	PRO	0	0.047	0.027	24.839	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	420	ASP	-1	-0.850	-0.918	21.874	-0.205	-0.205	0.000	0.000	0.000	0.000
420	A	421	TYR	0	-0.081	-0.041	21.692	-0.024	-0.024	0.000	0.000	0.000	0.000
421	A	422	PHE	0	0.009	-0.005	16.655	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	423	ILE	0	-0.052	-0.020	19.445	0.005	0.005	0.000	0.000	0.000	0.000
423	A	424	ARG	1	0.876	0.938	12.965	0.570	0.570	0.000	0.000	0.000	0.000
424	A	425	ASN	0	0.012	0.005	17.431	-0.056	-0.056	0.000	0.000	0.000	0.000
425	A	426	ILE	0	-0.010	-0.004	19.880	0.030	0.030	0.000	0.000	0.000	0.000
426	A	427	SER	0	0.010	0.000	22.505	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	428	GLY	0	0.019	-0.002	25.623	0.005	0.005	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.016	-0.001	29.168	0.000	0.000	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.012	0.008	32.721	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.042	-0.015	35.124	0.001	0.001	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.007	0.009	38.300	0.003	0.003	0.000	0.000	0.000	0.000
432	A	433	ILE	0	0.010	0.013	35.055	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.889	0.921	37.468	0.132	0.132	0.000	0.000	0.000	0.000
434	A	435	ASN	0	0.058	0.023	39.999	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	436	GLU	-1	-0.864	-0.937	41.037	-0.110	-0.110	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.813	-0.887	36.164	-0.148	-0.148	0.000	0.000	0.000	0.000
437	A	438	LEU	0	-0.014	-0.001	37.410	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.046	-0.015	38.961	0.000	0.000	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.880	0.946	37.359	0.122	0.122	0.000	0.000	0.000	0.000
440	A	441	PRO	0	0.046	0.024	34.247	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	442	LEU	0	-0.034	0.000	28.552	0.005	0.005	0.000	0.000	0.000	0.000
442	A	443	HIS	0	-0.019	-0.001	28.056	0.012	0.012	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.028	-0.051	21.246	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	445	ASN	0	0.028	0.006	20.595	0.013	0.013	0.000	0.000	0.000	0.000
445	A	446	GLN	0	0.022	0.026	24.349	0.007	0.007	0.000	0.000	0.000	0.000
446	A	447	ILE	0	0.018	0.009	22.586	0.002	0.002	0.000	0.000	0.000	0.000
447	A	448	ARG	1	0.732	0.852	26.632	0.186	0.186	0.000	0.000	0.000	0.000
448	A	449	ASN	0	0.021	0.012	29.352	-0.021	-0.021	0.000	0.000	0.000	0.000
449	A	450	ILE	0	-0.023	-0.008	30.776	0.010	0.010	0.000	0.000	0.000	0.000
450	A	451	GLU	-1	-0.729	-0.844	33.080	-0.131	-0.131	0.000	0.000	0.000	0.000
451	A	452	SER	0	-0.038	-0.043	35.773	0.002	0.002	0.000	0.000	0.000	0.000
452	A	453	PRO	0	0.020	0.001	39.267	0.001	0.001	0.000	0.000	0.000	0.000
453	A	454	SER	0	0.023	-0.005	42.541	0.000	0.000	0.000	0.000	0.000	0.000
454	A	455	GLY	0	0.043	0.027	44.137	0.003	0.003	0.000	0.000	0.000	0.000
455	A	456	THR	0	-0.062	-0.024	41.347	0.002	0.002	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.015	0.008	38.742	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	458	GLY	0	0.054	0.040	39.057	0.005	0.005	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.018	-0.015	37.792	0.000	0.000	0.000	0.000	0.000	0.000
459	A	460	ALA	0	-0.009	0.007	35.985	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	461	ARG	1	0.868	0.943	35.143	0.109	0.109	0.000	0.000	0.000	0.000
461	A	462	ALA	0	0.025	0.011	30.588	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	463	TYR	0	-0.020	-0.022	31.409	0.004	0.004	0.000	0.000	0.000	0.000
463	A	464	LEU	0	-0.008	-0.010	24.994	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.015	-0.012	27.090	0.013	0.013	0.000	0.000	0.000	0.000
465	A	466	SER	0	-0.005	0.010	24.026	-0.016	-0.016	0.000	0.000	0.000	0.000
466	A	467	VAL	0	-0.032	-0.018	22.439	0.023	0.023	0.000	0.000	0.000	0.000
467	A	468	HIS	0	-0.014	0.000	21.974	-0.040	-0.040	0.000	0.000	0.000	0.000
468	A	469	ASN	0	0.002	-0.040	20.674	0.008	0.008	0.000	0.000	0.000	0.000
469	A	470	ARG	1	0.890	0.929	20.518	0.193	0.193	0.000	0.000	0.000	0.000
470	A	471	LYS	1	0.756	0.871	16.200	0.532	0.532	0.000	0.000	0.000	0.000
471	A	472	ASN	0	-0.012	-0.001	14.832	-0.085	-0.085	0.000	0.000	0.000	0.000
472	A	473	ASN	0	0.099	0.080	13.699	-0.066	-0.066	0.000	0.000	0.000	0.000
473	A	474	ILE	0	-0.031	-0.013	9.920	-0.024	-0.024	0.000	0.000	0.000	0.000
474	A	475	TYR	0	0.013	0.006	4.743	0.296	0.381	-0.001	-0.010	-0.074	0.000
475	A	476	ALA	0	0.031	-0.001	5.135	-0.435	-0.435	0.000	0.000	0.000	0.000
476	A	477	ALA	0	0.025	0.007	6.061	0.561	0.561	0.000	0.000	0.000	0.000
477	A	478	ASN	0	-0.008	-0.009	6.754	-0.581	-0.581	0.000	0.000	0.000	0.000
478	A	479	GLU	-1	-0.936	-0.967	8.647	-0.696	-0.696	0.000	0.000	0.000	0.000
479	A	480	ASN	0	-0.005	0.016	9.516	0.007	0.007	0.000	0.000	0.000	0.000
480	A	481	GLY	0	0.019	0.002	10.129	0.099	0.099	0.000	0.000	0.000	0.000
481	A	482	THR	0	-0.085	-0.058	11.116	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	483	MET	0	-0.012	-0.005	11.040	-0.182	-0.182	0.000	0.000	0.000	0.000
483	A	484	ILE	0	-0.034	0.005	7.845	0.117	0.117	0.000	0.000	0.000	0.000
484	A	485	HIS	0	-0.001	-0.001	11.651	-0.033	-0.033	0.000	0.000	0.000	0.000
485	A	486	LEU	0	-0.020	-0.011	11.490	-0.027	-0.027	0.000	0.000	0.000	0.000
486	A	487	ALA	0	0.021	0.019	13.881	0.077	0.077	0.000	0.000	0.000	0.000
487	A	488	PRO	0	-0.020	-0.018	16.366	-0.014	-0.014	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.821	-0.888	16.359	-0.185	-0.185	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.805	-0.882	18.507	-0.131	-0.131	0.000	0.000	0.000	0.000
490	A	491	TYR	0	-0.060	-0.047	22.015	-0.019	-0.019	0.000	0.000	0.000	0.000
491	A	492	THR	0	-0.016	-0.018	23.373	0.009	0.009	0.000	0.000	0.000	0.000
492	A	493	GLY	0	-0.009	0.004	23.201	-0.021	-0.021	0.000	0.000	0.000	0.000
493	A	494	PHE	0	-0.013	-0.018	18.880	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	495	THR	0	0.035	0.020	23.129	0.002	0.002	0.000	0.000	0.000	0.000
495	A	496	ILE	0	-0.012	0.017	18.492	-0.040	-0.040	0.000	0.000	0.000	0.000
496	A	497	SER	0	0.064	0.042	21.483	0.029	0.029	0.000	0.000	0.000	0.000
497	A	498	PRO	0	0.003	0.003	21.818	-0.035	-0.035	0.000	0.000	0.000	0.000
498	A	499	ILE	0	0.051	0.036	22.018	-0.015	-0.015	0.000	0.000	0.000	0.000
499	A	500	HIS	0	0.018	0.008	17.596	-0.035	-0.035	0.000	0.000	0.000	0.000
500	A	501	ALA	0	0.031	0.018	17.833	-0.050	-0.050	0.000	0.000	0.000	0.000
501	A	502	THR	0	0.033	0.012	13.992	-0.033	-0.033	0.000	0.000	0.000	0.000
502	A	503	GLN	0	0.015	0.008	16.565	-0.028	-0.028	0.000	0.000	0.000	0.000
503	A	504	VAL	0	0.036	0.015	19.545	0.012	0.012	0.000	0.000	0.000	0.000
504	A	505	ASN	0	0.017	0.028	23.388	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	506	ASN	0	-0.008	-0.035	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	507	GLN	0	0.052	0.029	22.952	-0.007	-0.007	0.000	0.000	0.000	0.000
507	A	508	THR	0	0.000	-0.006	27.768	0.000	0.000	0.000	0.000	0.000	0.000
508	A	509	ARG	1	0.863	0.932	31.034	0.159	0.159	0.000	0.000	0.000	0.000
509	A	510	THR	0	0.015	0.013	27.630	0.003	0.003	0.000	0.000	0.000	0.000
510	A	511	PHE	0	-0.008	0.002	29.789	-0.008	-0.008	0.000	0.000	0.000	0.000
511	A	512	ILE	0	0.037	0.033	25.038	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	513	SER	0	-0.079	-0.046	29.122	0.020	0.020	0.000	0.000	0.000	0.000
513	A	514	GLU	-1	-0.727	-0.831	31.834	-0.175	-0.175	0.000	0.000	0.000	0.000
514	A	515	LYS	1	0.720	0.878	31.857	0.192	0.192	0.000	0.000	0.000	0.000
515	A	516	PHE	0	-0.016	-0.021	32.845	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	517	GLY	0	0.049	0.013	34.743	0.003	0.003	0.000	0.000	0.000	0.000
517	A	518	ASN	0	-0.071	-0.064	29.681	0.009	0.009	0.000	0.000	0.000	0.000
518	A	519	GLN	0	-0.002	-0.013	26.841	-0.023	-0.023	0.000	0.000	0.000	0.000
519	A	520	GLY	0	0.012	0.007	26.464	-0.022	-0.022	0.000	0.000	0.000	0.000
520	A	521	ASP	-1	-0.839	-0.905	27.695	-0.215	-0.215	0.000	0.000	0.000	0.000
521	A	522	SER	0	-0.052	-0.047	27.524	-0.016	-0.016	0.000	0.000	0.000	0.000
522	A	523	LEU	0	-0.024	-0.018	24.771	0.000	0.000	0.000	0.000	0.000	0.000
523	A	524	ARG	1	0.823	0.909	28.465	0.180	0.180	0.000	0.000	0.000	0.000
524	A	525	PHE	0	0.029	0.008	27.098	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	526	GLU	-1	-0.795	-0.894	32.261	-0.149	-0.149	0.000	0.000	0.000	0.000
526	A	527	GLN	0	-0.013	-0.006	33.153	0.016	0.016	0.000	0.000	0.000	0.000
527	A	528	SER	0	0.027	0.028	33.859	-0.010	-0.010	0.000	0.000	0.000	0.000
528	A	529	ASN	0	0.014	0.008	31.665	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	530	THR	0	0.013	0.014	28.397	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	531	THR	0	-0.009	-0.019	24.516	0.012	0.012	0.000	0.000	0.000	0.000
531	A	532	ALA	0	0.014	0.028	23.334	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	533	ARG	1	0.807	0.869	16.994	0.416	0.416	0.000	0.000	0.000	0.000
533	A	534	TYR	0	-0.019	-0.026	17.749	-0.016	-0.016	0.000	0.000	0.000	0.000
534	A	535	THR	0	0.008	-0.013	11.932	0.032	0.032	0.000	0.000	0.000	0.000
535	A	536	LEU	0	-0.025	-0.004	14.339	-0.054	-0.054	0.000	0.000	0.000	0.000
536	A	537	ARG	1	0.849	0.924	7.995	1.052	1.052	0.000	0.000	0.000	0.000
537	A	538	GLY	0	0.013	-0.006	12.547	0.067	0.067	0.000	0.000	0.000	0.000
538	A	539	ASN	0	0.026	-0.004	14.332	-0.034	-0.034	0.000	0.000	0.000	0.000
539	A	540	GLY	0	-0.014	0.000	17.041	0.046	0.046	0.000	0.000	0.000	0.000
540	A	541	ASN	0	-0.027	0.005	19.549	0.046	0.046	0.000	0.000	0.000	0.000
541	A	542	SER	0	0.002	-0.009	22.070	-0.021	-0.021	0.000	0.000	0.000	0.000
542	A	543	TYR	0	-0.038	-0.012	21.385	0.011	0.011	0.000	0.000	0.000	0.000
543	A	544	ASN	0	0.005	0.005	26.438	0.000	0.000	0.000	0.000	0.000	0.000
544	A	545	LEU	0	-0.009	0.007	24.832	-0.010	-0.010	0.000	0.000	0.000	0.000
545	A	546	TYR	0	0.019	-0.007	27.724	0.022	0.022	0.000	0.000	0.000	0.000
546	A	547	LEU	0	-0.017	-0.007	26.476	-0.020	-0.020	0.000	0.000	0.000	0.000
547	A	548	ARG	1	0.818	0.897	29.840	0.189	0.189	0.000	0.000	0.000	0.000
548	A	549	VAL	0	-0.005	-0.006	31.018	-0.013	-0.013	0.000	0.000	0.000	0.000
549	A	550	SER	0	0.050	0.017	33.394	0.014	0.014	0.000	0.000	0.000	0.000
550	A	551	SER	0	-0.013	-0.010	36.275	-0.008	-0.008	0.000	0.000	0.000	0.000
551	A	552	ILE	0	-0.005	0.011	38.642	0.006	0.006	0.000	0.000	0.000	0.000
552	A	553	GLY	0	0.074	0.023	42.106	0.004	0.004	0.000	0.000	0.000	0.000
553	A	554	ASN	0	-0.022	0.006	41.367	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	555	SER	0	-0.006	0.007	36.379	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	556	THR	0	-0.046	-0.045	35.762	0.008	0.008	0.000	0.000	0.000	0.000
556	A	557	ILE	0	0.012	0.027	30.611	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	558	ARG	1	0.903	0.938	30.597	0.157	0.157	0.000	0.000	0.000	0.000
558	A	559	VAL	0	0.019	0.009	25.771	-0.014	-0.014	0.000	0.000	0.000	0.000
559	A	560	THR	0	-0.009	0.003	23.792	0.023	0.023	0.000	0.000	0.000	0.000
560	A	561	ILE	0	0.061	0.025	20.869	-0.031	-0.031	0.000	0.000	0.000	0.000
561	A	562	ASN	0	-0.019	-0.024	20.692	0.035	0.035	0.000	0.000	0.000	0.000
562	A	563	GLY	0	0.029	0.023	22.442	0.020	0.020	0.000	0.000	0.000	0.000
563	A	564	ARG	1	0.857	0.941	24.443	0.180	0.180	0.000	0.000	0.000	0.000
564	A	565	VAL	0	0.016	-0.004	26.634	-0.017	-0.017	0.000	0.000	0.000	0.000
565	A	566	TYR	0	-0.018	-0.012	27.089	0.014	0.014	0.000	0.000	0.000	0.000
566	A	567	THR	0	-0.050	-0.052	31.279	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	568	VAL	0	0.005	0.019	33.606	0.007	0.007	0.000	0.000	0.000	0.000
568	A	569	SER	0	0.035	0.001	36.039	-0.007	-0.007	0.000	0.000	0.000	0.000
569	A	570	ASN	0	-0.039	-0.018	38.933	0.002	0.002	0.000	0.000	0.000	0.000
570	A	571	VAL	0	0.034	0.031	35.849	0.003	0.003	0.000	0.000	0.000	0.000
571	A	572	ASN	0	0.034	0.020	39.052	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	573	THR	0	-0.006	-0.006	37.975	0.003	0.003	0.000	0.000	0.000	0.000
573	A	574	THR	0	-0.020	-0.022	41.368	0.001	0.001	0.000	0.000	0.000	0.000
574	A	575	THR	0	-0.008	-0.010	44.549	0.001	0.001	0.000	0.000	0.000	0.000
575	A	576	ASN	0	0.030	0.030	43.104	0.003	0.003	0.000	0.000	0.000	0.000
576	A	577	ASN	0	-0.021	-0.016	40.740	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	578	ASP	-1	-0.749	-0.845	38.869	-0.120	-0.120	0.000	0.000	0.000	0.000
578	A	579	GLY	0	-0.021	-0.002	41.202	0.004	0.004	0.000	0.000	0.000	0.000
579	A	580	VAL	0	-0.013	-0.006	38.606	0.003	0.003	0.000	0.000	0.000	0.000
580	A	581	ASN	0	-0.042	-0.025	40.597	-0.008	-0.008	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.730	-0.880	35.296	-0.162	-0.162	0.000	0.000	0.000	0.000
582	A	583	ASN	0	0.010	-0.011	35.850	0.003	0.003	0.000	0.000	0.000	0.000
583	A	584	GLY	0	-0.008	0.016	38.987	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	585	ALA	0	-0.039	-0.009	36.696	0.004	0.004	0.000	0.000	0.000	0.000
585	A	586	ARG	1	0.917	0.947	38.660	0.112	0.112	0.000	0.000	0.000	0.000
586	A	587	PHE	0	0.033	0.021	35.107	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	588	SER	0	0.005	-0.015	36.293	0.010	0.010	0.000	0.000	0.000	0.000
588	A	589	ASP	-1	-0.719	-0.809	33.931	-0.171	-0.171	0.000	0.000	0.000	0.000
589	A	590	ILE	0	0.010	0.002	33.294	0.008	0.008	0.000	0.000	0.000	0.000
590	A	591	ASN	0	0.009	0.005	32.275	-0.021	-0.021	0.000	0.000	0.000	0.000
591	A	592	ILE	0	-0.034	-0.019	28.816	0.007	0.007	0.000	0.000	0.000	0.000
592	A	593	GLY	0	0.043	0.026	31.111	0.008	0.008	0.000	0.000	0.000	0.000
593	A	594	ASN	0	0.036	0.023	27.659	-0.013	-0.013	0.000	0.000	0.000	0.000
594	A	595	ILE	0	-0.035	0.008	22.293	0.000	0.000	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.017	-0.003	21.046	0.012	0.012	0.000	0.000	0.000	0.000
596	A	597	ALA	0	0.028	0.032	18.510	-0.031	-0.031	0.000	0.000	0.000	0.000
597	A	598	SER	0	0.008	-0.014	16.874	0.002	0.002	0.000	0.000	0.000	0.000
598	A	599	ASP	-1	-0.726	-0.874	15.362	-0.305	-0.305	0.000	0.000	0.000	0.000
599	A	600	ASN	0	-0.065	-0.016	10.656	-0.116	-0.116	0.000	0.000	0.000	0.000
600	A	601	THR	0	-0.042	-0.013	10.771	-0.071	-0.071	0.000	0.000	0.000	0.000
601	A	602	ASN	0	0.003	0.000	7.456	0.019	0.019	0.000	0.000	0.000	0.000
602	A	603	VAL	0	0.004	0.006	11.932	0.062	0.062	0.000	0.000	0.000	0.000
603	A	604	THR	0	0.003	0.009	15.648	-0.039	-0.039	0.000	0.000	0.000	0.000
604	A	605	LEU	0	-0.022	-0.013	17.280	0.051	0.051	0.000	0.000	0.000	0.000
605	A	606	ASP	-1	-0.775	-0.851	20.495	-0.381	-0.381	0.000	0.000	0.000	0.000
606	A	607	ILE	0	0.002	-0.011	22.798	0.027	0.027	0.000	0.000	0.000	0.000
607	A	608	ASN	0	-0.028	-0.021	26.011	0.007	0.007	0.000	0.000	0.000	0.000
608	A	609	VAL	0	0.027	0.012	28.822	0.008	0.008	0.000	0.000	0.000	0.000
609	A	610	THR	0	-0.041	-0.013	32.081	0.003	0.003	0.000	0.000	0.000	0.000
610	A	611	LEU	0	0.023	0.004	35.078	0.000	0.000	0.000	0.000	0.000	0.000
611	A	612	ASN	0	0.002	0.004	38.014	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	613	SER	0	0.021	0.014	41.178	0.005	0.005	0.000	0.000	0.000	0.000
613	A	614	GLY	0	-0.018	0.000	40.905	0.003	0.003	0.000	0.000	0.000	0.000
614	A	615	THR	0	-0.020	-0.023	40.438	-0.002	-0.002	0.000	0.000	0.000	0.000
615	A	616	PRO	0	-0.002	-0.009	36.582	-0.003	-0.003	0.000	0.000	0.000	0.000
616	A	617	PHE	0	0.011	0.006	31.181	0.005	0.005	0.000	0.000	0.000	0.000
617	A	618	ASP	-1	-0.770	-0.853	32.517	-0.194	-0.194	0.000	0.000	0.000	0.000
618	A	619	LEU	0	0.033	0.010	26.382	0.007	0.007	0.000	0.000	0.000	0.000
619	A	620	MET	0	-0.073	-0.038	29.160	-0.006	-0.006	0.000	0.000	0.000	0.000
620	A	621	ASN	0	0.001	-0.013	26.187	-0.025	-0.025	0.000	0.000	0.000	0.000
621	A	622	ILE	0	0.019	0.028	22.998	0.017	0.017	0.000	0.000	0.000	0.000
622	A	623	MET	0	-0.029	-0.012	24.661	-0.018	-0.018	0.000	0.000	0.000	0.000
623	A	624	PHE	0	0.011	0.015	21.009	0.015	0.015	0.000	0.000	0.000	0.000
624	A	625	VAL	0	0.032	0.010	25.634	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	626	PRO	0	0.044	0.022	27.212	0.001	0.001	0.000	0.000	0.000	0.000
626	A	627	THR	0	-0.043	-0.030	28.824	0.010	0.010	0.000	0.000	0.000	0.000
627	A	628	ASN	0	0.000	0.003	31.123	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	629	LEU	0	-0.045	-0.017	30.754	0.008	0.008	0.000	0.000	0.000	0.000
629	A	630	PRO	0	0.000	0.003	33.581	-0.009	-0.009	0.000	0.000	0.000	0.000
630	A	631	PRO	0	-0.011	-0.005	35.135	0.003	0.003	0.000	0.000	0.000	0.000
631	A	632	LEU	0	-0.033	-0.018	36.890	0.007	0.007	0.000	0.000	0.000	0.000
632	A	633	TYR	0	-0.040	-0.036	39.437	0.007	0.007	0.000	0.000	0.000	0.000

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