FMO DATABASE

FMODB ID: YZZR2

Calculation Name: 4S3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3P

Chain ID: A

ChEMBL ID:

UniProt ID: P15977

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	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	691
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17164743.214185
FMO2-HF: Nuclear repulsion	16887681.93954
FMO2-HF: Total energy	-277061.274645
FMO2-MP2: Total energy	-277861.253444

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.
-2.93	3.636	6.226	-3.519	-9.274	-0.007

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 : 0.017 / q_NPA : 0.010

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	SER	0	0.052	0.007	3.237	-2.632	0.400	0.066	-1.654	-1.444	0.004
4	A	4	LYS	1	1.005	1.007	5.634	1.254	1.254	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.883	0.922	2.530	-0.184	0.952	0.708	-0.379	-1.465	0.002
6	A	6	LEU	0	0.000	0.007	2.406	-3.483	-0.979	4.024	-1.972	-4.557	-0.011
7	A	7	ASP	-1	-0.869	-0.933	3.047	0.378	-0.408	0.067	1.079	-0.359	-0.001
8	A	8	ASN	0	-0.071	-0.048	5.841	0.358	0.358	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.004	0.008	2.304	-0.287	-0.200	1.358	-0.487	-0.958	-0.001
10	A	10	ALA	0	0.030	0.010	4.258	0.279	0.416	-0.001	-0.046	-0.091	0.000
11	A	11	LEU	0	-0.006	-0.002	6.925	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.049	-0.030	7.347	0.050	0.050	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	0.008	7.671	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.037	0.026	9.505	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.031	-0.014	8.744	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.014	-0.017	11.832	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.016	-0.016	12.278	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.066	-0.041	13.366	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.034	0.034	16.793	0.045	0.045	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.006	0.001	20.272	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.058	0.022	22.871	0.026	0.026	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.058	0.028	24.657	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.015	-0.007	27.226	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.008	0.016	28.355	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.846	0.922	25.367	0.145	0.145	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.010	-0.004	21.525	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.018	0.032	18.518	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.019	-0.025	14.289	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.015	0.009	12.049	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.046	0.031	11.898	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.039	-0.003	6.549	0.097	0.097	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.756	-0.855	7.127	-0.410	-0.410	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.006	-0.013	9.406	0.159	0.159	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.839	0.919	7.530	0.607	0.607	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.840	0.900	4.534	0.772	0.993	-0.001	-0.018	-0.202	0.000
36	A	36	ARG	1	0.779	0.862	6.565	0.462	0.462	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.013	0.009	10.202	0.067	0.067	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.045	-0.030	4.334	-0.101	0.134	0.005	-0.042	-0.198	0.000
39	A	39	ASP	-1	-0.874	-0.926	8.264	0.926	0.926	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.007	0.004	9.335	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.048	0.009	10.701	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.807	0.894	11.987	-0.321	-0.321	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.000	0.006	7.940	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.957	0.970	12.079	-0.523	-0.523	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.001	-0.009	10.056	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.027	0.020	11.850	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.022	-0.001	13.504	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.912	0.950	11.798	-0.361	-0.361	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.002	0.009	17.349	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.037	0.015	20.364	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.053	-0.014	18.520	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.001	-0.008	21.232	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.048	0.019	23.774	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.008	0.015	25.947	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.024	0.027	22.443	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.023	0.001	22.312	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.022	-0.007	23.514	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.005	-0.004	25.124	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.023	0.022	26.893	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.012	-0.026	29.308	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.008	-0.008	32.277	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.014	34.979	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.023	-0.017	38.515	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.866	0.940	34.450	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.945	0.966	36.417	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.013	0.021	33.774	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.016	0.010	30.835	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.035	0.035	29.082	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.010	-0.009	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.013	-0.003	27.848	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.896	-0.945	22.853	0.116	0.116	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.019	0.012	25.816	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.087	-0.050	27.342	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.078	0.043	30.854	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.829	-0.898	33.930	0.075	0.075	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.000	0.003	29.907	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.011	0.005	35.126	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.025	-0.026	35.381	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.017	-0.015	36.646	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.018	0.005	35.383	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.004	-0.011	37.602	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.003	-0.019	38.010	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.724	-0.833	38.489	0.083	0.083	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.934	-0.960	40.019	0.059	0.059	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.004	0.010	42.441	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.050	-0.028	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.005	0.001	42.398	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.007	-0.003	40.831	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.916	0.948	40.769	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.000	0.004	40.444	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.020	-0.023	38.603	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.030	-0.004	33.556	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.008	-0.014	34.141	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.004	0.015	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.005	0.000	28.472	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.821	0.910	29.516	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.025	0.014	30.473	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.003	0.004	32.115	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.057	-0.038	33.879	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.056	0.037	32.749	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.011	-0.008	36.755	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.006	-0.008	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.913	0.936	41.680	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.039	0.041	37.462	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.025	0.024	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.757	-0.866	38.477	0.054	0.054	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.012	-0.006	37.141	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.067	-0.069	31.667	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.028	0.021	35.018	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.000	-0.002	32.845	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.023	-0.008	31.171	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.003	-0.005	32.276	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	-0.007	30.373	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.010	-0.016	32.742	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.018	-0.006	31.751	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.901	-0.945	34.127	0.116	0.116	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.893	-0.937	34.896	0.126	0.126	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.066	-0.041	30.106	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.878	0.940	32.128	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.004	0.011	27.561	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.011	-0.013	28.211	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.047	-0.005	26.974	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.804	0.885	28.402	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.020	-0.020	29.319	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.024	0.016	28.834	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.047	-0.020	32.314	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.064	0.028	33.572	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.031	0.016	35.529	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.831	0.898	33.368	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.732	0.838	36.346	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	CYS	0	0.010	0.015	36.496	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.007	0.007	38.896	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.816	-0.891	42.462	0.025	0.025	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.054	0.026	45.135	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.007	-0.014	48.558	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.039	0.027	51.495	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.044	0.020	46.264	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.019	-0.004	46.624	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.031	-0.007	50.113	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.811	0.893	48.460	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.003	0.022	52.848	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.778	0.890	50.573	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.021	0.006	50.677	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.074	-0.047	51.032	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.089	0.047	50.686	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.013	0.003	50.835	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.056	-0.020	45.716	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.027	-0.003	47.303	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.093	0.073	42.039	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.006	0.026	46.026	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.033	-0.015	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.066	-0.039	47.919	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.026	-0.007	50.406	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.856	0.918	53.396	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.011	-0.027	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.891	-0.932	59.586	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.865	0.918	60.078	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.020	-0.009	55.033	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TRP	0	0.006	-0.027	54.803	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.037	0.017	54.565	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.070	-0.027	47.162	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.005	0.024	51.289	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.799	-0.910	49.920	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.034	-0.002	45.687	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.009	0.016	51.751	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.786	-0.854	53.716	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.011	-0.008	48.775	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.881	0.929	52.910	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.008	0.005	55.204	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.038	-0.019	53.414	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.009	-0.004	51.397	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.047	0.037	55.333	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.779	-0.865	59.070	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.016	0.006	53.855	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.043	0.026	57.272	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.790	0.878	58.338	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.681	0.808	59.737	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.023	-0.005	59.052	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.000	55.118	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.002	-0.022	52.159	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.002	-0.007	47.429	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.000	0.007	48.939	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.006	-0.004	45.606	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.024	-0.006	43.643	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.012	0.006	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.015	0.007	36.715	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.013	-0.003	39.047	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.031	0.019	35.137	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.026	0.030	36.789	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.006	-0.003	36.490	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.028	-0.012	33.280	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.004	0.002	39.213	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	0.020	40.228	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.016	-0.015	37.339	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.043	0.023	40.608	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.755	-0.843	42.520	0.027	0.027	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.019	0.008	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.014	-0.019	38.369	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.025	-0.006	35.077	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.003	-0.007	36.706	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.020	-0.013	33.504	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.012	0.003	31.673	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.014	0.017	32.065	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.043	0.033	31.989	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.047	-0.055	32.026	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.868	0.926	27.106	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.774	0.871	31.494	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.022	0.014	35.319	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.016	-0.001	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.001	-0.003	41.105	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.022	0.006	42.341	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.019	0.031	45.146	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.016	-0.029	43.409	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.034	0.027	47.809	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.787	-0.886	50.515	0.030	0.030	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.053	0.013	53.666	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.024	-0.006	55.769	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.042	-0.001	56.516	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.004	0.003	54.099	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.790	-0.877	57.125	0.036	0.036	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.751	-0.892	57.934	0.039	0.039	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.005	-0.006	58.091	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.077	-0.035	59.891	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.028	-0.001	62.460	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.003	-0.001	60.415	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.909	-0.962	63.027	0.027	0.027	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.847	-0.897	59.768	0.035	0.035	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.047	0.006	60.090	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.014	-0.027	61.574	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.007	0.004	64.832	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.020	-0.004	57.311	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.003	0.003	59.538	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.018	-0.011	63.415	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.050	0.007	63.084	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.013	0.000	65.433	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.030	0.005	62.688	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.013	0.025	60.012	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.004	-0.009	61.242	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.038	-0.016	63.158	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.044	-0.037	57.213	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.012	0.001	57.968	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.049	-0.039	59.224	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.001	0.000	59.014	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.020	0.014	54.986	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.799	0.891	55.681	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.850	-0.918	57.720	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.001	0.011	55.890	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.850	-0.918	55.545	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.005	-0.031	48.790	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.011	-0.005	48.307	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.813	-0.867	48.887	0.024	0.024	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.026	-0.015	44.800	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.002	-0.012	46.924	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.034	-0.042	48.385	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.020	-0.009	50.395	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.020	-0.022	46.014	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.004	0.005	49.176	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.022	-0.003	51.493	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.804	0.884	50.765	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.004	-0.002	46.268	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.028	-0.016	50.970	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.016	-0.009	54.229	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.013	0.002	50.808	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.788	0.877	48.683	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.047	-0.005	53.494	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.016	55.779	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	TRP	0	-0.036	-0.035	50.939	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.803	0.876	54.754	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.016	0.026	57.237	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.025	0.001	53.181	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.011	-0.015	54.375	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.072	-0.032	55.722	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.678	0.821	57.721	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.858	-0.929	58.041	0.051	0.051	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.783	-0.874	58.648	0.042	0.042	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.881	-0.958	57.825	0.041	0.041	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.050	-0.022	55.986	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.020	0.004	54.047	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.030	-0.014	53.187	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.026	0.009	51.990	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.021	-0.007	47.412	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.831	0.880	48.402	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.073	-0.037	47.778	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.030	0.013	43.475	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.007	-0.014	43.638	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.041	-0.017	42.713	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.933	-0.961	42.174	0.073	0.073	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.066	-0.028	39.689	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.026	0.026	38.172	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.880	-0.954	34.727	0.126	0.126	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.039	-0.014	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.029	0.025	34.915	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.017	-0.008	37.194	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	TRP	0	0.045	-0.001	33.691	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.057	-0.036	35.741	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.029	0.015	36.890	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.016	0.001	37.349	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.018	0.000	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.854	-0.926	36.814	0.074	0.074	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.005	-0.008	39.956	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.045	-0.009	35.925	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.004	-0.010	36.991	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.000	-0.009	39.039	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.011	-0.002	42.103	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.025	0.011	37.195	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.010	-0.006	39.938	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.821	0.914	41.827	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.910	-0.933	41.335	0.061	0.061	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.851	-0.933	38.534	0.050	0.050	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.915	-0.953	40.496	0.036	0.036	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.035	-0.008	37.108	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.736	0.865	35.838	-0.061	-0.061	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.008	-0.020	28.897	0.006	0.006	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.033	0.006	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.000	-0.006	24.521	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.033	-0.006	27.093	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.023	0.002	28.957	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	TRP	0	-0.019	0.002	32.180	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.054	0.025	31.950	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.898	-0.954	28.046	0.148	0.148	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.033	0.006	30.270	0.009	0.009	0.000	0.000	0.000	0.000
322	A	322	TYR	0	0.018	0.002	32.698	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.050	-0.020	27.559	0.015	0.015	0.000	0.000	0.000	0.000
324	A	324	ASN	0	0.009	-0.003	28.213	0.022	0.022	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.034	0.023	29.519	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.818	-0.895	30.456	0.163	0.163	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.049	-0.023	32.111	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.018	-0.022	33.300	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.831	-0.924	35.251	0.117	0.117	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.008	0.010	33.936	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.818	0.906	34.051	-0.146	-0.146	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.013	-0.001	38.579	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.038	-0.018	39.510	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	CYS	0	-0.044	-0.035	38.625	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.964	-0.983	41.612	0.094	0.094	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.879	-0.925	44.332	0.067	0.067	0.000	0.000	0.000	0.000
337	A	337	HIS	1	0.773	0.885	43.617	-0.077	-0.077	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.864	0.905	43.415	-0.080	-0.080	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.771	-0.866	46.432	0.056	0.056	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.821	-0.897	45.512	0.060	0.060	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.024	-0.009	41.668	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.772	-0.860	44.118	0.072	0.072	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.014	0.019	46.909	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	TYR	0	0.021	-0.007	42.831	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.027	-0.014	41.754	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	TRP	0	-0.025	-0.008	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.004	-0.003	45.916	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.020	0.001	41.096	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	TRP	0	0.015	0.022	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.024	0.024	47.158	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.035	-0.020	45.471	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.025	-0.031	43.303	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	SER	0	0.019	-0.003	46.314	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.023	-0.018	49.967	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.012	0.002	44.847	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.017	0.003	48.475	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.063	0.034	49.619	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	CYS	0	-0.116	-0.049	50.369	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	TRP	0	0.013	0.009	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.888	-0.932	50.743	0.038	0.038	0.000	0.000	0.000	0.000
361	A	361	ILE	0	-0.023	-0.009	53.880	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.079	-0.064	51.869	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	GLN	0	-0.048	-0.032	51.837	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.015	0.018	54.759	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.073	-0.042	57.584	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.970	-0.980	56.609	0.022	0.022	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.061	0.006	53.439	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.052	-0.031	52.104	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.053	-0.019	46.448	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.070	0.021	48.515	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.020	-0.017	46.719	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	TYR	0	-0.020	-0.019	40.896	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.904	0.955	39.431	-0.063	-0.063	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.785	-0.895	37.364	0.041	0.041	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.045	-0.009	32.028	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.046	0.023	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.020	-0.015	27.056	0.009	0.009	0.000	0.000	0.000	0.000
378	A	378	GLY	0	-0.029	-0.026	27.572	0.012	0.012	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.009	0.016	27.120	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.047	0.011	27.636	0.004	0.004	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.860	-0.925	24.719	0.125	0.125	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.014	0.020	26.220	0.015	0.015	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.012	0.016	29.064	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.064	0.020	30.215	0.012	0.012	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.759	-0.850	28.542	0.138	0.138	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.031	-0.036	25.193	0.011	0.011	0.000	0.000	0.000	0.000
387	A	387	TRP	0	-0.040	-0.009	26.369	0.017	0.017	0.000	0.000	0.000	0.000
388	A	388	CYS	0	-0.027	-0.012	28.627	0.009	0.009	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.736	-0.833	24.660	0.248	0.248	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.823	0.879	22.113	-0.205	-0.205	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.923	-0.940	19.588	0.379	0.379	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.020	-0.012	19.721	0.027	0.027	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.004	-0.032	21.039	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	394	CYS	0	-0.103	-0.046	15.429	0.024	0.024	0.000	0.000	0.000	0.000
395	A	395	LEU	0	0.030	-0.001	17.864	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.828	0.920	12.288	-0.754	-0.754	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.023	-0.015	15.659	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	398	SER	0	0.004	0.006	17.600	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.023	-0.009	20.378	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.031	0.012	22.698	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.041	-0.016	24.543	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.015	0.013	22.285	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	403	PRO	0	-0.024	-0.008	22.608	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.848	-0.921	25.541	-0.054	-0.054	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.036	-0.047	28.350	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.045	-0.006	31.673	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.033	0.023	30.823	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	PRO	0	-0.004	-0.017	28.741	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.013	-0.015	26.720	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	410	GLY	0	-0.004	0.007	25.285	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	GLN	0	-0.024	-0.009	25.626	0.009	0.009	0.000	0.000	0.000	0.000
412	A	412	ASN	0	0.034	-0.006	22.641	0.013	0.013	0.000	0.000	0.000	0.000
413	A	413	TRP	0	-0.016	-0.029	25.570	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.042	0.037	25.987	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.013	0.009	25.471	0.006	0.006	0.000	0.000	0.000	0.000
416	A	416	PRO	0	0.004	0.022	21.496	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.003	0.003	18.092	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	418	MET	0	0.014	0.020	20.196	0.027	0.027	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.690	-0.846	15.635	0.482	0.482	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.012	0.008	15.163	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	421	HIS	0	-0.012	-0.005	11.820	-0.018	-0.018	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.024	0.005	16.239	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.007	0.000	19.256	-0.027	-0.027	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.021	-0.023	18.321	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.003	0.010	18.504	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.738	0.818	20.504	-0.265	-0.265	0.000	0.000	0.000	0.000
427	A	427	ALA	0	-0.005	-0.002	23.534	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	428	TYR	0	-0.016	-0.053	23.014	-0.012	-0.012	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.817	-0.876	25.989	0.126	0.126	0.000	0.000	0.000	0.000
430	A	430	PRO	0	0.031	0.017	24.291	-0.009	-0.009	0.000	0.000	0.000	0.000
431	A	431	PHE	0	-0.015	-0.011	26.196	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	432	ILE	0	0.001	-0.004	28.076	-0.012	-0.012	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.795	-0.873	30.899	0.124	0.124	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.020	0.010	28.796	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	435	LEU	0	0.008	0.001	31.601	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	436	ARG	1	0.846	0.896	34.027	-0.102	-0.102	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.016	0.039	35.394	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	438	ASN	0	-0.080	-0.073	34.635	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	439	MET	0	-0.025	-0.004	35.813	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	440	GLN	0	0.044	0.031	39.544	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.006	-0.009	42.401	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	CYS	0	-0.071	-0.016	42.693	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.096	0.061	44.888	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.062	-0.050	42.552	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	LEU	0	0.014	0.007	35.907	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.804	0.865	35.671	-0.037	-0.037	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.014	-0.010	31.459	0.005	0.005	0.000	0.000	0.000	0.000
448	A	448	ASP	-1	-0.710	-0.856	31.528	0.040	0.040	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.023	0.011	25.073	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.014	0.016	28.602	0.008	0.008	0.000	0.000	0.000	0.000
451	A	451	MET	0	-0.043	-0.024	25.198	0.003	0.003	0.000	0.000	0.000	0.000
452	A	452	SER	0	-0.016	-0.012	24.455	0.005	0.005	0.000	0.000	0.000	0.000
453	A	453	MET	0	-0.015	-0.001	23.483	0.013	0.013	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.043	-0.014	21.892	0.003	0.003	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.884	0.945	19.762	0.010	0.010	0.000	0.000	0.000	0.000
456	A	456	LEU	0	0.033	0.035	19.836	-0.014	-0.014	0.000	0.000	0.000	0.000
457	A	457	TRP	0	-0.071	-0.022	19.094	0.009	0.009	0.000	0.000	0.000	0.000
458	A	458	TRP	0	0.015	-0.002	13.907	0.017	0.017	0.000	0.000	0.000	0.000
459	A	459	ILE	0	0.012	-0.001	17.456	-0.027	-0.027	0.000	0.000	0.000	0.000
460	A	460	PRO	0	-0.005	0.000	13.521	0.044	0.044	0.000	0.000	0.000	0.000
461	A	461	TYR	0	-0.059	-0.055	15.829	-0.045	-0.045	0.000	0.000	0.000	0.000
462	A	462	GLY	0	0.012	0.001	17.947	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.863	-0.893	16.115	-0.157	-0.157	0.000	0.000	0.000	0.000
464	A	464	THR	0	-0.016	-0.036	19.572	0.021	0.021	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.033	0.011	20.052	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	466	ASP	-1	-0.823	-0.891	20.164	-0.160	-0.160	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.050	-0.026	15.484	-0.069	-0.069	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.041	0.032	15.634	0.027	0.027	0.000	0.000	0.000	0.000
469	A	469	ALA	0	-0.015	-0.029	14.610	-0.044	-0.044	0.000	0.000	0.000	0.000
470	A	470	TYR	0	-0.022	-0.007	16.525	0.030	0.030	0.000	0.000	0.000	0.000
471	A	471	VAL	0	0.004	0.004	13.744	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	472	HIS	0	-0.008	-0.025	15.626	-0.034	-0.034	0.000	0.000	0.000	0.000
473	A	473	TYR	0	-0.003	-0.007	17.115	0.030	0.030	0.000	0.000	0.000	0.000
474	A	474	PRO	0	0.016	0.015	19.637	-0.021	-0.021	0.000	0.000	0.000	0.000
475	A	475	VAL	0	0.032	0.007	21.703	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.832	-0.913	24.749	0.046	0.046	0.000	0.000	0.000	0.000
477	A	477	ASP	-1	-0.815	-0.865	24.781	0.110	0.110	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.002	0.005	23.233	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	LEU	0	0.006	-0.008	27.298	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.071	-0.041	29.802	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	481	ILE	0	0.002	-0.002	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	482	LEU	0	0.008	0.009	31.270	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	483	ALA	0	0.003	-0.010	33.018	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.025	-0.024	33.902	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.709	-0.818	34.302	0.081	0.081	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.014	-0.003	36.835	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	487	LYS	1	0.799	0.866	38.795	-0.051	-0.051	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.768	0.849	37.918	-0.079	-0.079	0.000	0.000	0.000	0.000
489	A	489	HIS	0	-0.004	-0.007	37.776	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	ARG	1	0.872	0.945	42.431	-0.041	-0.041	0.000	0.000	0.000	0.000
491	A	491	CYS	0	0.006	0.031	41.315	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	492	MET	0	-0.054	0.017	40.682	0.002	0.002	0.000	0.000	0.000	0.000
493	A	493	VAL	0	0.032	0.007	35.097	0.002	0.002	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.039	-0.017	38.423	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	495	GLY	0	0.028	-0.002	34.731	0.004	0.004	0.000	0.000	0.000	0.000
496	A	496	GLU	-1	-0.888	-0.939	33.359	0.017	0.017	0.000	0.000	0.000	0.000
497	A	497	ASP	-1	-0.757	-0.841	32.937	0.015	0.015	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.013	0.001	34.018	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.034	0.025	32.203	0.001	0.001	0.000	0.000	0.000	0.000
500	A	500	THR	0	-0.020	-0.026	28.462	0.001	0.001	0.000	0.000	0.000	0.000
501	A	501	VAL	0	0.041	0.023	28.526	0.003	0.003	0.000	0.000	0.000	0.000
502	A	502	PRO	0	-0.011	-0.012	25.823	-0.005	-0.005	0.000	0.000	0.000	0.000
503	A	503	VAL	0	0.039	0.006	29.010	0.006	0.006	0.000	0.000	0.000	0.000
504	A	504	GLU	-1	-0.883	-0.936	25.867	0.014	0.014	0.000	0.000	0.000	0.000
505	A	505	ILE	0	0.051	0.019	25.632	0.005	0.005	0.000	0.000	0.000	0.000
506	A	506	VAL	0	0.026	0.020	29.649	0.004	0.004	0.000	0.000	0.000	0.000
507	A	507	GLY	0	-0.020	-0.007	32.907	0.002	0.002	0.000	0.000	0.000	0.000
508	A	508	LYS	1	0.812	0.904	26.087	-0.032	-0.032	0.000	0.000	0.000	0.000
509	A	509	LEU	0	0.049	0.042	31.001	0.004	0.004	0.000	0.000	0.000	0.000
510	A	510	ARG	1	0.985	1.005	33.555	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	511	SER	0	-0.009	-0.026	34.533	0.003	0.003	0.000	0.000	0.000	0.000
512	A	512	SER	0	0.017	-0.012	33.182	0.002	0.002	0.000	0.000	0.000	0.000
513	A	513	GLY	0	-0.007	0.009	35.799	0.003	0.003	0.000	0.000	0.000	0.000
514	A	514	VAL	0	0.041	0.031	33.803	0.001	0.001	0.000	0.000	0.000	0.000
515	A	515	TYR	0	-0.101	-0.068	37.218	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	516	SER	0	-0.060	-0.064	37.732	0.001	0.001	0.000	0.000	0.000	0.000
517	A	517	TYR	0	0.059	0.014	38.045	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	LYS	1	0.802	0.897	37.454	-0.009	-0.009	0.000	0.000	0.000	0.000
519	A	519	VAL	0	0.062	0.031	40.851	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	LEU	0	0.011	0.009	43.480	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.055	-0.060	43.960	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	522	PHE	0	0.012	0.006	39.410	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.831	-0.881	41.562	-0.007	-0.007	0.000	0.000	0.000	0.000
524	A	524	ASN	0	-0.080	-0.051	43.746	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	525	ASP	-1	-0.801	-0.873	43.243	-0.026	-0.026	0.000	0.000	0.000	0.000
526	A	526	HIS	0	-0.058	-0.050	41.127	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.895	-0.932	43.735	-0.037	-0.037	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.810	0.909	44.223	0.029	0.029	0.000	0.000	0.000	0.000
529	A	529	THR	0	-0.064	-0.056	48.169	0.003	0.003	0.000	0.000	0.000	0.000
530	A	530	PHE	0	-0.013	-0.010	47.827	0.001	0.001	0.000	0.000	0.000	0.000
531	A	531	ARG	1	0.775	0.876	41.922	0.007	0.007	0.000	0.000	0.000	0.000
532	A	532	ALA	0	0.003	0.016	48.345	0.001	0.001	0.000	0.000	0.000	0.000
533	A	533	PRO	0	0.064	0.032	50.321	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	LYS	1	0.901	0.934	50.724	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	ALA	0	-0.007	0.013	48.296	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	TYR	0	0.020	0.023	45.984	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.008	0.002	41.966	0.000	0.000	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.766	-0.854	44.916	0.013	0.013	0.000	0.000	0.000	0.000
539	A	539	GLN	0	-0.082	-0.020	39.228	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	SER	0	-0.031	-0.038	41.446	0.000	0.000	0.000	0.000	0.000	0.000
541	A	541	MET	0	0.000	0.027	42.525	0.001	0.001	0.000	0.000	0.000	0.000
542	A	542	ALA	0	-0.001	0.014	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	543	VAL	0	0.032	0.012	43.610	0.002	0.002	0.000	0.000	0.000	0.000
544	A	544	ALA	0	-0.005	-0.009	46.469	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	ALA	0	-0.001	-0.002	44.914	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.024	0.003	40.163	0.001	0.001	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.052	0.001	38.187	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	548	ASP	-1	-0.848	-0.894	37.780	0.018	0.018	0.000	0.000	0.000	0.000
549	A	549	LEU	0	-0.070	-0.027	40.225	-0.005	-0.005	0.000	0.000	0.000	0.000
550	A	550	PRO	0	0.009	0.006	43.439	0.001	0.001	0.000	0.000	0.000	0.000
551	A	551	THR	0	0.055	0.019	47.156	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	LEU	0	-0.004	-0.012	50.043	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	ARG	1	0.747	0.858	52.154	0.000	0.000	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.058	0.030	50.821	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	555	TYR	0	-0.006	-0.013	47.336	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	556	TRP	0	-0.018	-0.022	50.027	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	557	GLU	-1	-0.825	-0.924	53.405	-0.007	-0.007	0.000	0.000	0.000	0.000
558	A	558	CYS	0	-0.022	0.010	50.178	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	559	GLY	0	0.043	0.041	50.380	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	560	ASP	-1	-0.732	-0.842	45.430	-0.013	-0.013	0.000	0.000	0.000	0.000
561	A	561	LEU	0	-0.022	0.002	44.955	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	562	THR	0	0.015	-0.005	46.956	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	563	LEU	0	0.001	0.017	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	564	GLY	0	0.063	0.020	44.349	0.000	0.000	0.000	0.000	0.000	0.000
565	A	565	LYS	1	0.804	0.901	44.440	0.030	0.030	0.000	0.000	0.000	0.000
566	A	566	THR	0	-0.067	-0.041	46.504	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	567	LEU	0	-0.047	-0.018	44.115	0.000	0.000	0.000	0.000	0.000	0.000
568	A	568	GLY	0	-0.010	0.000	43.388	0.000	0.000	0.000	0.000	0.000	0.000
569	A	569	LEU	0	-0.003	-0.003	39.598	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	570	TYR	0	-0.026	-0.004	39.960	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	571	PRO	0	0.014	0.007	39.632	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	ASP	-1	-0.841	-0.923	40.023	-0.055	-0.055	0.000	0.000	0.000	0.000
573	A	573	GLU	-1	-0.748	-0.868	42.127	-0.030	-0.030	0.000	0.000	0.000	0.000
574	A	574	VAL	0	-0.047	-0.022	43.153	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	VAL	0	0.024	0.004	39.006	0.002	0.002	0.000	0.000	0.000	0.000
576	A	576	LEU	0	-0.002	0.007	42.264	0.003	0.003	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.820	0.890	44.849	0.037	0.037	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.056	0.034	44.373	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	0.003	0.006	40.904	0.002	0.002	0.000	0.000	0.000	0.000
580	A	580	TYR	0	0.001	-0.018	44.932	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	GLN	0	-0.058	-0.032	47.967	0.000	0.000	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.830	-0.898	44.355	-0.028	-0.028	0.000	0.000	0.000	0.000
583	A	583	ARG	1	0.797	0.864	45.159	0.017	0.017	0.000	0.000	0.000	0.000
584	A	584	GLU	-1	-0.799	-0.903	48.721	-0.015	-0.015	0.000	0.000	0.000	0.000
585	A	585	LEU	0	-0.043	-0.011	48.608	0.001	0.001	0.000	0.000	0.000	0.000
586	A	586	ALA	0	0.034	0.018	47.608	0.001	0.001	0.000	0.000	0.000	0.000
587	A	587	LYS	1	0.777	0.866	49.625	0.016	0.016	0.000	0.000	0.000	0.000
588	A	588	GLN	0	-0.032	-0.032	52.850	0.001	0.001	0.000	0.000	0.000	0.000
589	A	589	GLY	0	0.081	0.046	52.004	0.001	0.001	0.000	0.000	0.000	0.000
590	A	590	LEU	0	-0.024	0.004	50.501	0.001	0.001	0.000	0.000	0.000	0.000
591	A	591	LEU	0	-0.021	-0.012	52.964	0.002	0.002	0.000	0.000	0.000	0.000
592	A	592	ASP	-1	-0.867	-0.933	56.153	-0.014	-0.014	0.000	0.000	0.000	0.000
593	A	593	ALA	0	0.005	0.006	53.654	0.001	0.001	0.000	0.000	0.000	0.000
594	A	594	LEU	0	-0.029	-0.025	54.773	0.001	0.001	0.000	0.000	0.000	0.000
595	A	595	HIS	0	-0.070	-0.046	57.477	0.002	0.002	0.000	0.000	0.000	0.000
596	A	596	LYS	1	0.890	0.956	55.100	0.013	0.013	0.000	0.000	0.000	0.000
597	A	597	TYR	0	0.022	0.007	53.244	0.000	0.000	0.000	0.000	0.000	0.000
598	A	598	GLY	0	0.022	0.028	58.546	0.001	0.001	0.000	0.000	0.000	0.000
599	A	599	CYS	0	-0.031	0.005	57.463	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	LEU	0	0.012	0.015	59.937	0.001	0.001	0.000	0.000	0.000	0.000
601	A	601	PRO	0	-0.025	-0.018	62.792	0.000	0.000	0.000	0.000	0.000	0.000
602	A	602	LYS	1	1.013	0.990	66.210	0.004	0.004	0.000	0.000	0.000	0.000
603	A	603	ARG	1	0.962	0.981	67.744	0.003	0.003	0.000	0.000	0.000	0.000
604	A	604	ALA	0	-0.033	0.005	63.990	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	GLY	0	0.060	0.018	64.609	0.000	0.000	0.000	0.000	0.000	0.000
606	A	606	HIS	1	0.904	0.940	62.186	0.010	0.010	0.000	0.000	0.000	0.000
607	A	607	LYS	1	0.916	0.955	57.741	0.018	0.018	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.069	0.031	56.533	0.001	0.001	0.000	0.000	0.000	0.000
609	A	609	SER	0	0.047	0.032	57.202	0.001	0.001	0.000	0.000	0.000	0.000
610	A	610	LEU	0	-0.085	-0.031	58.567	0.000	0.000	0.000	0.000	0.000	0.000
611	A	611	MET	0	-0.061	-0.013	60.458	0.001	0.001	0.000	0.000	0.000	0.000
612	A	612	SER	0	0.056	0.055	59.644	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	MET	0	-0.019	0.007	55.519	0.000	0.000	0.000	0.000	0.000	0.000
614	A	614	THR	0	0.005	-0.002	59.520	0.001	0.001	0.000	0.000	0.000	0.000
615	A	615	PRO	0	0.103	0.035	61.227	0.000	0.000	0.000	0.000	0.000	0.000
616	A	616	THR	0	-0.091	-0.048	62.261	0.000	0.000	0.000	0.000	0.000	0.000
617	A	617	LEU	0	0.002	0.005	57.425	0.000	0.000	0.000	0.000	0.000	0.000
618	A	618	ASN	0	0.014	-0.008	57.233	0.000	0.000	0.000	0.000	0.000	0.000
619	A	619	ARG	1	0.915	0.959	57.071	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	620	GLY	0	-0.024	-0.014	58.225	0.000	0.000	0.000	0.000	0.000	0.000
621	A	621	LEU	0	0.038	0.001	52.939	0.000	0.000	0.000	0.000	0.000	0.000
622	A	622	GLN	0	0.024	0.005	53.498	0.001	0.001	0.000	0.000	0.000	0.000
623	A	623	ARG	1	0.723	0.823	54.548	0.000	0.000	0.000	0.000	0.000	0.000
624	A	624	TYR	0	0.033	-0.012	50.380	0.000	0.000	0.000	0.000	0.000	0.000
625	A	625	ILE	0	0.013	0.011	48.968	0.000	0.000	0.000	0.000	0.000	0.000
626	A	626	ALA	0	-0.016	0.020	51.582	0.001	0.001	0.000	0.000	0.000	0.000
627	A	627	ASP	-1	-0.833	-0.916	54.267	0.002	0.002	0.000	0.000	0.000	0.000
628	A	628	SER	0	-0.093	-0.056	49.462	0.000	0.000	0.000	0.000	0.000	0.000
629	A	629	ASN	0	0.001	-0.013	48.585	0.002	0.002	0.000	0.000	0.000	0.000
630	A	630	SER	0	-0.007	0.009	45.436	0.000	0.000	0.000	0.000	0.000	0.000
631	A	631	ALA	0	0.022	0.015	47.111	0.000	0.000	0.000	0.000	0.000	0.000
632	A	632	LEU	0	-0.006	0.008	44.546	0.001	0.001	0.000	0.000	0.000	0.000
633	A	633	LEU	0	0.022	-0.003	47.688	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	634	GLY	0	0.025	-0.003	47.355	0.002	0.002	0.000	0.000	0.000	0.000
635	A	635	LEU	0	-0.044	-0.032	48.355	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	636	GLN	0	0.014	0.006	46.567	0.003	0.003	0.000	0.000	0.000	0.000
637	A	637	PRO	0	0.044	0.015	50.487	-0.002	-0.002	0.000	0.000	0.000	0.000
638	A	638	GLU	-1	-0.759	-0.885	49.457	0.013	0.013	0.000	0.000	0.000	0.000
639	A	639	ASP	-1	-0.835	-0.905	50.762	0.004	0.004	0.000	0.000	0.000	0.000
640	A	640	TRP	0	-0.052	-0.040	54.052	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	641	LEU	0	-0.015	-0.005	56.139	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	642	ASP	-1	-0.852	-0.908	56.870	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	643	MET	0	0.026	0.046	53.080	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	644	ALA	0	-0.001	0.009	53.887	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	645	GLU	-1	-0.904	-0.940	50.917	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	646	PRO	0	0.020	0.024	45.527	0.002	0.002	0.000	0.000	0.000	0.000
647	A	647	VAL	0	-0.010	0.002	44.313	0.001	0.001	0.000	0.000	0.000	0.000
648	A	648	ASN	0	-0.006	-0.022	37.976	0.002	0.002	0.000	0.000	0.000	0.000
649	A	649	ILE	0	0.016	0.014	40.848	-0.003	-0.003	0.000	0.000	0.000	0.000
650	A	650	PRO	0	0.027	0.023	35.980	0.000	0.000	0.000	0.000	0.000	0.000
651	A	651	GLY	0	0.010	0.014	34.891	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	652	THR	0	-0.089	-0.043	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	653	SER	0	-0.024	-0.022	35.759	0.002	0.002	0.000	0.000	0.000	0.000
654	A	654	TYR	0	0.020	0.002	37.815	0.002	0.002	0.000	0.000	0.000	0.000
655	A	655	GLN	0	0.043	0.030	38.485	0.004	0.004	0.000	0.000	0.000	0.000
656	A	656	TYR	0	0.014	-0.017	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	657	LYS	1	0.868	0.967	43.469	-0.006	-0.006	0.000	0.000	0.000	0.000
658	A	658	ASN	0	0.051	-0.001	39.974	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	659	TRP	0	0.002	0.002	37.610	0.002	0.002	0.000	0.000	0.000	0.000
660	A	660	ARG	1	0.819	0.896	42.272	-0.024	-0.024	0.000	0.000	0.000	0.000
661	A	661	ARG	1	0.788	0.881	47.193	-0.011	-0.011	0.000	0.000	0.000	0.000
662	A	662	LYS	1	0.801	0.913	49.664	-0.018	-0.018	0.000	0.000	0.000	0.000
663	A	663	LEU	0	0.001	-0.004	52.256	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	664	SER	0	0.006	-0.010	54.592	0.000	0.000	0.000	0.000	0.000	0.000
665	A	665	ALA	0	-0.007	0.000	57.955	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	666	THR	0	0.009	0.001	58.277	0.001	0.001	0.000	0.000	0.000	0.000
667	A	667	LEU	0	-0.005	-0.015	55.506	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	668	GLU	-1	-0.805	-0.904	59.516	0.018	0.018	0.000	0.000	0.000	0.000
669	A	669	SER	0	0.013	0.004	63.182	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	670	MET	0	-0.047	-0.008	56.324	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	671	PHE	0	-0.005	-0.023	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	672	ALA	0	0.012	0.016	62.858	0.000	0.000	0.000	0.000	0.000	0.000
673	A	673	ASP	-1	-0.806	-0.887	64.029	0.006	0.006	0.000	0.000	0.000	0.000
674	A	674	ASP	-1	-0.829	-0.882	65.672	0.006	0.006	0.000	0.000	0.000	0.000
675	A	675	GLY	0	0.000	0.002	65.099	0.000	0.000	0.000	0.000	0.000	0.000
676	A	676	VAL	0	0.028	0.005	59.771	0.000	0.000	0.000	0.000	0.000	0.000
677	A	677	ASN	0	-0.033	-0.023	61.873	0.001	0.001	0.000	0.000	0.000	0.000
678	A	678	LYS	1	0.758	0.850	64.099	-0.005	-0.005	0.000	0.000	0.000	0.000
679	A	679	LEU	0	-0.023	0.000	57.951	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	680	LEU	0	0.064	0.033	56.987	0.000	0.000	0.000	0.000	0.000	0.000
681	A	681	LYS	1	0.975	0.997	60.278	-0.010	-0.010	0.000	0.000	0.000	0.000
682	A	682	ASP	-1	-0.847	-0.878	61.945	0.002	0.002	0.000	0.000	0.000	0.000
683	A	683	LEU	0	0.056	0.015	55.963	0.000	0.000	0.000	0.000	0.000	0.000
684	A	684	ASP	-1	-0.723	-0.814	57.806	0.012	0.012	0.000	0.000	0.000	0.000
685	A	685	ARG	1	0.883	0.932	58.887	-0.006	-0.006	0.000	0.000	0.000	0.000
686	A	686	ARG	1	0.804	0.890	57.934	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	687	ARG	1	0.791	0.885	50.533	-0.011	-0.011	0.000	0.000	0.000	0.000
688	A	688	ARG	1	0.827	0.882	56.611	-0.013	-0.013	0.000	0.000	0.000	0.000
689	A	689	SER	0	-0.057	-0.036	59.394	0.000	0.000	0.000	0.000	0.000	0.000
690	A	690	ALA	0	-0.057	-0.016	54.817	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	691	HIS	0	-0.038	-0.024	54.927	-0.001	-0.001	0.000	0.000	0.000	0.000

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