FMO DATABASE

FMODB ID: 522GZ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	691
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17123812.043452
FMO2-HF: Nuclear repulsion	16846751.40285
FMO2-HF: Total energy	-277060.640602
FMO2-MP2: Total energy	-277860.291805

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.
-2.519	3.978	5.805	-3.127	-9.175	-0.006

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 : 0.015 / q_NPA : 0.013

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	0.031	-0.006	3.259	-2.965	0.494	0.051	-1.891	-1.619	0.006
4	A	4	LYS	1	1.019	1.011	5.502	1.206	1.206	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.874	0.926	2.529	-0.012	0.980	0.948	-0.412	-1.528	0.002
6	A	6	LEU	0	0.017	0.012	2.469	-3.341	-1.133	4.309	-1.857	-4.660	-0.011
7	A	7	ASP	-1	-0.875	-0.938	2.999	0.490	-0.562	0.100	1.301	-0.350	-0.001
8	A	8	ASN	0	-0.065	-0.044	5.644	0.365	0.365	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.009	0.014	2.575	-0.343	0.100	0.398	-0.213	-0.628	-0.002
10	A	10	ALA	0	0.024	0.000	4.544	0.291	0.372	-0.001	-0.016	-0.064	0.000
11	A	11	LEU	0	-0.011	-0.002	7.119	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.052	-0.031	7.808	0.048	0.048	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.003	0.011	8.242	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.022	10.044	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.020	-0.001	9.008	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.017	-0.006	12.186	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.016	-0.020	12.269	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.068	-0.039	13.741	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.049	0.024	17.228	0.044	0.044	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.012	0.000	20.751	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.052	0.014	23.018	0.027	0.027	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.071	0.031	24.771	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.053	-0.032	27.397	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.015	0.006	28.498	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.902	0.965	25.347	0.162	0.162	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.012	0.008	21.920	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.004	0.021	18.654	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.015	-0.020	14.517	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.001	0.014	12.041	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.039	0.031	11.914	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.052	-0.002	6.495	0.088	0.088	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.756	-0.852	7.156	-0.404	-0.404	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.020	-0.004	9.120	0.178	0.178	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.861	0.925	7.498	0.671	0.671	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.829	0.892	4.600	0.788	0.979	-0.001	-0.013	-0.176	0.000
36	A	36	ARG	1	0.757	0.848	6.485	0.583	0.583	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.032	0.017	10.025	0.092	0.092	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.051	-0.031	4.512	-0.056	0.119	0.001	-0.026	-0.150	0.000
39	A	39	ASP	-1	-0.874	-0.922	8.345	0.980	0.980	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.018	-0.002	9.372	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.036	0.015	10.977	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.827	0.907	12.313	-0.362	-0.362	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.002	0.008	8.120	-0.186	-0.186	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.972	0.984	12.298	-0.479	-0.479	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.014	-0.001	9.999	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.003	0.005	11.880	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.028	-0.003	13.501	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.914	0.950	12.129	-0.340	-0.340	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.024	0.024	17.631	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.020	-0.002	20.546	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.057	-0.022	18.018	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.010	0.006	21.226	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.040	0.025	23.610	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.023	0.019	26.186	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.031	0.019	22.688	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.031	0.008	22.424	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.015	-0.006	23.709	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.008	0.000	25.198	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.013	0.020	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.001	-0.029	29.497	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.011	-0.004	32.384	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.018	-0.020	35.048	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.021	-0.012	38.592	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.917	0.959	35.273	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.942	0.970	36.384	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.027	0.020	33.773	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.008	0.006	31.083	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.044	0.048	29.158	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.007	-0.019	26.183	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.001	0.007	27.484	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.907	-0.939	23.012	0.111	0.111	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.012	0.005	26.142	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.071	-0.052	27.545	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.049	0.038	31.165	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.861	-0.934	34.136	0.074	0.074	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.004	0.003	29.985	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.010	0.005	35.475	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.049	-0.034	35.476	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.018	-0.015	36.814	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.022	-0.022	35.691	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.007	-0.007	38.072	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.012	-0.025	38.494	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.716	-0.826	39.167	0.082	0.082	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.946	-0.974	40.594	0.060	0.060	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.039	0.031	43.220	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.070	-0.035	44.192	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.025	0.011	42.795	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.021	-0.003	40.896	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.952	0.972	40.952	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.007	0.012	40.726	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.021	-0.006	38.972	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.031	-0.008	33.968	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.013	-0.013	34.566	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	0.008	30.650	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.004	-0.003	28.555	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.847	0.926	29.611	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.009	0.005	30.430	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.004	-0.006	31.966	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.048	-0.030	34.103	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.035	0.032	33.332	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.007	-0.002	37.193	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.025	-0.020	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.918	0.941	42.058	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.059	0.051	37.756	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.013	0.016	41.193	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.763	-0.884	38.876	0.053	0.053	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.018	-0.006	37.550	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.085	-0.085	32.147	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.013	0.003	34.920	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.014	0.005	33.303	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.018	-0.001	31.317	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.028	-0.019	32.488	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.021	-0.008	30.565	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.016	-0.015	33.050	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.004	0.000	31.940	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.923	-0.952	34.090	0.117	0.117	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.920	-0.953	34.592	0.121	0.121	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.048	-0.028	30.178	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.963	0.976	31.739	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.011	0.004	27.743	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.009	-0.007	28.629	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.040	-0.008	27.230	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.807	0.886	28.544	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.015	-0.016	29.430	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.015	0.016	29.388	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.029	-0.004	32.734	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.046	0.018	33.903	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.020	0.017	35.821	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.853	0.915	33.569	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.748	0.867	36.440	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	CYS	0	0.007	0.014	36.704	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.001	0.008	39.307	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.824	-0.900	42.837	0.023	0.023	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.057	0.031	45.592	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.012	-0.007	49.019	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.031	0.015	52.047	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.027	0.010	46.652	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.009	0.008	47.130	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.065	-0.025	50.473	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.840	0.903	49.038	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.005	0.003	52.958	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.804	0.907	50.686	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.021	0.010	50.869	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.048	-0.038	51.694	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.101	0.054	51.000	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.024	0.005	51.497	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.052	-0.016	45.826	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.027	0.000	47.964	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.073	0.059	42.696	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.019	0.026	46.547	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.037	-0.011	43.964	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.069	-0.042	48.316	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.011	0.002	50.825	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.896	0.940	53.618	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.022	-0.051	56.986	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.905	-0.967	59.709	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.929	0.967	60.609	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.002	0.015	55.629	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.004	-0.027	55.183	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.023	0.011	55.274	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.068	-0.029	47.673	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.005	0.032	51.864	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.807	-0.931	50.455	0.034	0.034	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.063	0.007	46.112	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.033	0.023	51.917	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.786	-0.854	54.151	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.007	49.137	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.981	0.983	53.226	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.022	-0.007	55.616	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.023	-0.007	54.133	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.004	-0.007	51.992	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.018	0.019	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.784	-0.867	59.625	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.003	0.006	54.236	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.027	0.017	57.571	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.838	0.914	58.645	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.674	0.810	60.199	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.020	-0.003	59.547	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	0.003	55.742	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.028	-0.042	52.393	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.014	-0.020	47.798	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.019	0.015	49.231	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.020	-0.022	45.949	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.036	-0.015	44.094	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.029	0.016	41.693	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.004	0.014	37.218	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.018	-0.005	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.012	0.009	35.464	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.037	0.022	37.409	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	-0.003	36.992	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.027	-0.012	33.574	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.002	0.000	39.593	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.019	0.021	40.680	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.012	-0.014	37.643	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.040	0.024	40.949	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.779	-0.851	42.965	0.026	0.026	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.037	0.003	37.138	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.006	-0.014	39.189	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.006	0.003	35.768	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.001	-0.009	37.268	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.022	-0.022	33.754	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.003	0.017	31.950	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.021	0.011	32.134	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.049	0.030	32.354	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.006	-0.029	32.194	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.887	0.937	27.815	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.803	0.883	31.809	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.027	0.021	35.837	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.008	-0.003	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.003	-0.005	41.499	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.062	0.022	42.592	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.012	0.016	45.285	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.018	-0.030	43.692	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.007	0.019	47.888	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.859	-0.920	50.661	0.030	0.030	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.040	-0.002	53.918	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.034	-0.004	55.990	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.053	-0.010	56.537	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.015	0.002	54.601	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.795	-0.893	57.658	0.036	0.036	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.748	-0.883	58.080	0.039	0.039	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.025	-0.021	58.296	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.088	-0.047	60.101	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.026	-0.005	62.899	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.006	0.015	61.092	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.882	-0.954	63.514	0.028	0.028	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.853	-0.901	60.217	0.036	0.036	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.051	0.005	60.689	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.004	0.001	62.218	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.005	-0.002	65.437	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.015	0.000	57.641	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.005	0.000	60.040	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.022	-0.011	63.649	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.049	0.003	63.316	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.023	0.007	65.848	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.034	0.001	62.809	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.009	0.021	60.474	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.001	-0.018	61.621	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.049	-0.012	63.491	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.043	-0.040	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.011	0.006	58.262	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.042	-0.028	59.631	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.014	0.009	59.611	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.024	0.024	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.803	0.881	56.368	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.877	-0.937	58.538	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.023	0.008	55.609	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.850	-0.914	55.789	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.042	-0.042	48.706	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.005	-0.007	48.719	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.818	-0.871	49.564	0.024	0.024	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.022	-0.024	45.224	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.001	-0.010	47.424	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.037	-0.044	48.771	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.012	-0.008	50.716	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.026	-0.025	46.180	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.006	-0.001	49.438	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.031	-0.005	51.675	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.842	0.909	50.959	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.000	0.010	46.886	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.024	-0.016	51.271	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.006	-0.005	54.492	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.005	-0.009	51.101	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.801	0.888	48.902	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.050	-0.009	53.714	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.019	-0.006	55.891	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	TRP	0	-0.026	-0.030	51.160	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.801	0.884	54.954	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.021	0.024	57.402	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.025	0.000	53.434	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.020	-0.020	54.614	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.075	-0.035	55.957	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.703	0.834	58.026	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.905	-0.966	58.580	0.051	0.051	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.817	-0.900	59.069	0.042	0.042	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.890	-0.962	58.432	0.042	0.042	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.033	-0.006	56.454	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.008	0.009	54.239	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.024	-0.015	53.506	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.012	0.000	52.620	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.039	-0.014	47.617	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.900	0.934	48.760	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.067	-0.036	48.080	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.026	0.016	43.854	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.005	-0.015	43.663	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.043	-0.016	42.966	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.926	-0.958	42.521	0.074	0.074	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.081	-0.031	40.263	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.005	0.019	38.597	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.877	-0.958	34.986	0.129	0.129	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.041	-0.015	33.709	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.038	0.023	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.007	0.003	37.369	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	TRP	0	0.053	0.007	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.053	-0.031	36.052	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.006	-0.002	37.207	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.029	0.001	37.598	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.032	-0.008	32.980	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.845	-0.920	37.065	0.077	0.077	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.032	-0.012	40.045	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.035	-0.010	36.156	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.040	-0.026	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.006	-0.005	39.334	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.002	0.004	42.308	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.017	0.009	37.387	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.006	-0.007	40.456	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.836	0.922	42.203	-0.059	-0.059	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.992	-0.979	41.575	0.059	0.059	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.849	-0.942	38.631	0.053	0.053	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.922	-0.948	40.695	0.038	0.038	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.047	-0.020	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.797	0.911	36.022	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.032	-0.004	29.087	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.029	0.006	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.013	-0.016	24.564	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.016	-0.003	27.122	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.032	-0.002	29.064	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	TRP	0	-0.038	-0.005	32.076	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.059	0.027	31.931	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.893	-0.955	27.832	0.162	0.162	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.031	0.007	30.181	0.010	0.010	0.000	0.000	0.000	0.000
322	A	322	TYR	0	0.004	-0.009	32.526	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.033	-0.015	27.512	0.015	0.015	0.000	0.000	0.000	0.000
324	A	324	ASN	0	0.005	0.002	28.233	0.020	0.020	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.037	0.021	29.649	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.824	-0.907	30.401	0.170	0.170	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.090	-0.028	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	PRO	0	0.000	-0.014	33.231	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.832	-0.927	35.198	0.122	0.122	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.000	0.010	33.900	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.855	0.912	34.419	-0.151	-0.151	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.012	-0.009	38.615	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.031	-0.024	39.876	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	334	CYS	0	-0.052	-0.030	38.901	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.951	-0.973	41.903	0.098	0.098	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.909	-0.941	44.612	0.070	0.070	0.000	0.000	0.000	0.000
337	A	337	HIS	1	0.815	0.910	44.056	-0.079	-0.079	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.876	0.918	43.809	-0.082	-0.082	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.772	-0.874	46.437	0.058	0.058	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.828	-0.894	45.785	0.062	0.062	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.029	-0.019	41.878	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.783	-0.874	44.321	0.074	0.074	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.006	0.012	47.118	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	TYR	0	0.023	-0.010	43.094	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.028	-0.011	42.058	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	TRP	0	-0.011	-0.004	44.960	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.017	-0.006	46.007	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.018	-0.004	41.558	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	TRP	0	0.027	0.030	44.988	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.011	0.023	47.682	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.029	-0.018	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.017	-0.022	43.898	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	SER	0	0.026	0.002	46.781	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.001	0.000	50.480	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.020	-0.004	45.379	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.033	0.015	49.032	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.045	0.023	50.186	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	CYS	0	-0.124	-0.056	50.860	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	TRP	0	0.018	0.004	49.075	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.900	-0.944	51.241	0.038	0.038	0.000	0.000	0.000	0.000
361	A	361	ILE	0	-0.033	-0.016	54.360	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.080	-0.055	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	GLN	0	-0.024	-0.016	52.317	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.026	0.030	55.267	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.091	-0.055	58.128	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.980	-0.978	56.874	0.021	0.021	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.061	-0.006	53.680	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.051	-0.031	52.145	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.056	-0.022	46.843	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.088	0.037	48.957	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.010	-0.009	47.043	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	TYR	0	-0.026	-0.031	41.328	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.928	0.975	40.317	-0.062	-0.062	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.778	-0.888	37.768	0.039	0.039	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.056	-0.018	32.374	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.062	0.029	33.281	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	VAL	0	0.007	0.000	27.287	0.008	0.008	0.000	0.000	0.000	0.000
378	A	378	GLY	0	-0.032	-0.027	27.718	0.012	0.012	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.005	0.011	27.265	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.052	0.020	27.735	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.854	-0.931	25.113	0.133	0.133	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.001	0.015	26.737	0.014	0.014	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.021	0.023	29.600	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.050	0.009	30.726	0.011	0.011	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.833	-0.890	28.533	0.145	0.145	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.029	-0.040	25.291	0.011	0.011	0.000	0.000	0.000	0.000
387	A	387	TRP	0	-0.042	-0.002	26.373	0.019	0.019	0.000	0.000	0.000	0.000
388	A	388	CYS	0	-0.024	-0.015	28.542	0.011	0.011	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.723	-0.821	25.345	0.242	0.242	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.813	0.885	22.104	-0.210	-0.210	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.929	-0.947	19.624	0.384	0.384	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.022	-0.006	19.837	0.030	0.030	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.031	-0.027	21.138	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	394	CYS	0	-0.097	-0.040	15.592	0.034	0.034	0.000	0.000	0.000	0.000
395	A	395	LEU	0	0.038	0.005	18.225	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.824	0.910	12.543	-0.760	-0.760	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.023	-0.014	16.125	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	398	SER	0	0.006	0.010	18.029	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.021	-0.013	20.913	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.033	0.012	22.895	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.052	-0.017	24.797	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	PRO	0	-0.002	0.002	22.462	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	403	PRO	0	-0.028	-0.013	22.873	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.864	-0.931	25.854	-0.057	-0.057	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.037	-0.049	28.603	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.042	0.002	31.822	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.038	0.018	31.469	0.002	0.002	0.000	0.000	0.000	0.000
408	A	408	PRO	0	-0.021	-0.019	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.008	-0.008	26.994	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	410	GLY	0	0.009	0.020	25.752	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	GLN	0	-0.013	0.001	26.414	0.008	0.008	0.000	0.000	0.000	0.000
412	A	412	ASN	0	0.037	-0.009	22.913	0.014	0.014	0.000	0.000	0.000	0.000
413	A	413	TRP	0	-0.019	-0.035	25.978	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.033	0.035	25.729	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.023	0.000	25.353	0.007	0.007	0.000	0.000	0.000	0.000
416	A	416	PRO	0	0.014	0.028	21.922	0.002	0.002	0.000	0.000	0.000	0.000
417	A	417	PRO	0	-0.004	0.010	18.698	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	418	MET	0	0.015	0.015	20.633	0.026	0.026	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.680	-0.839	15.800	0.478	0.478	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.013	0.005	15.730	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	421	HIS	0	-0.008	-0.021	12.293	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.010	0.008	16.611	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.004	0.007	19.559	-0.027	-0.027	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.007	-0.003	18.734	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	425	ALA	0	-0.018	0.007	18.881	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.740	0.811	20.897	-0.266	-0.266	0.000	0.000	0.000	0.000
427	A	427	ALA	0	-0.024	-0.007	23.878	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	428	TYR	0	-0.028	-0.070	23.375	-0.011	-0.011	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.817	-0.880	26.246	0.127	0.127	0.000	0.000	0.000	0.000
430	A	430	PRO	0	0.043	0.015	24.801	-0.009	-0.009	0.000	0.000	0.000	0.000
431	A	431	PHE	0	-0.022	-0.020	26.731	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	432	ILE	0	-0.002	0.001	28.598	-0.012	-0.012	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.786	-0.862	31.504	0.126	0.126	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.016	0.011	29.354	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	435	LEU	0	0.002	-0.001	32.207	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	436	ARG	1	0.848	0.881	34.636	-0.100	-0.100	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.000	0.033	35.918	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	438	ASN	0	-0.085	-0.077	35.028	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	439	MET	0	-0.013	0.002	36.555	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	440	GLN	0	0.006	0.021	40.116	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	441	ASN	0	0.000	-0.011	42.877	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	CYS	0	-0.058	-0.020	43.041	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.104	0.072	44.810	0.002	0.002	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.068	-0.054	42.881	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	LEU	0	0.005	0.004	36.099	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.803	0.885	36.742	-0.033	-0.033	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.012	-0.014	31.626	0.004	0.004	0.000	0.000	0.000	0.000
448	A	448	ASP	-1	-0.741	-0.874	32.295	0.035	0.035	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.014	0.006	25.770	0.003	0.003	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.015	0.028	29.108	0.008	0.008	0.000	0.000	0.000	0.000
451	A	451	MET	0	-0.033	-0.027	25.816	0.003	0.003	0.000	0.000	0.000	0.000
452	A	452	SER	0	-0.028	-0.023	24.961	0.005	0.005	0.000	0.000	0.000	0.000
453	A	453	MET	0	-0.018	0.001	24.099	0.013	0.013	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.058	-0.019	22.342	0.004	0.004	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.894	0.947	20.045	0.017	0.017	0.000	0.000	0.000	0.000
456	A	456	LEU	0	0.036	0.033	20.074	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	457	TRP	0	-0.075	-0.016	19.180	0.010	0.010	0.000	0.000	0.000	0.000
458	A	458	TRP	0	0.011	-0.010	14.448	0.018	0.018	0.000	0.000	0.000	0.000
459	A	459	ILE	0	0.010	0.003	17.530	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	460	PRO	0	-0.016	-0.007	13.774	0.044	0.044	0.000	0.000	0.000	0.000
461	A	461	TYR	0	-0.068	-0.061	16.028	-0.043	-0.043	0.000	0.000	0.000	0.000
462	A	462	GLY	0	0.000	0.005	18.350	-0.018	-0.018	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.815	-0.871	16.429	-0.186	-0.186	0.000	0.000	0.000	0.000
464	A	464	THR	0	-0.028	-0.049	19.922	0.022	0.022	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.048	0.014	20.237	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	466	ASP	-1	-0.832	-0.887	20.337	-0.173	-0.173	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.087	-0.039	15.684	-0.075	-0.075	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.029	0.021	15.649	0.018	0.018	0.000	0.000	0.000	0.000
469	A	469	ALA	0	-0.016	-0.030	14.753	-0.047	-0.047	0.000	0.000	0.000	0.000
470	A	470	TYR	0	-0.016	-0.005	16.723	0.034	0.034	0.000	0.000	0.000	0.000
471	A	471	VAL	0	0.009	0.013	14.071	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	472	HIS	0	-0.024	-0.040	15.965	-0.031	-0.031	0.000	0.000	0.000	0.000
473	A	473	TYR	0	0.001	-0.007	17.378	0.030	0.030	0.000	0.000	0.000	0.000
474	A	474	PRO	0	0.019	0.017	19.860	-0.020	-0.020	0.000	0.000	0.000	0.000
475	A	475	VAL	0	0.036	0.005	21.865	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.857	-0.914	24.839	0.044	0.044	0.000	0.000	0.000	0.000
477	A	477	ASP	-1	-0.796	-0.871	24.930	0.110	0.110	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.008	0.008	23.685	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	LEU	0	0.003	-0.003	27.676	-0.006	-0.006	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.082	-0.035	29.986	-0.007	-0.007	0.000	0.000	0.000	0.000
481	A	481	ILE	0	0.001	0.000	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	482	LEU	0	0.008	0.008	31.540	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	483	ALA	0	-0.005	-0.015	33.318	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.031	-0.024	34.495	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.697	-0.810	34.672	0.081	0.081	0.000	0.000	0.000	0.000
486	A	486	SER	0	0.010	-0.007	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	487	LYS	1	0.811	0.864	39.138	-0.050	-0.050	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.763	0.846	38.415	-0.078	-0.078	0.000	0.000	0.000	0.000
489	A	489	HIS	0	0.000	0.005	38.246	0.001	0.001	0.000	0.000	0.000	0.000
490	A	490	ARG	1	0.872	0.947	42.865	-0.040	-0.040	0.000	0.000	0.000	0.000
491	A	491	CYS	0	-0.005	0.012	41.377	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	492	MET	0	-0.038	0.026	40.991	0.001	0.001	0.000	0.000	0.000	0.000
493	A	493	VAL	0	0.044	0.015	35.652	0.002	0.002	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.046	-0.028	38.777	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	495	GLY	0	0.019	-0.010	34.995	0.004	0.004	0.000	0.000	0.000	0.000
496	A	496	GLU	-1	-0.897	-0.947	33.650	0.014	0.014	0.000	0.000	0.000	0.000
497	A	497	ASP	-1	-0.745	-0.853	33.100	0.012	0.012	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.022	0.005	34.168	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.032	0.021	32.407	0.001	0.001	0.000	0.000	0.000	0.000
500	A	500	THR	0	-0.035	-0.026	29.132	0.002	0.002	0.000	0.000	0.000	0.000
501	A	501	VAL	0	0.049	0.017	29.578	0.005	0.005	0.000	0.000	0.000	0.000
502	A	502	PRO	0	-0.007	0.001	26.043	-0.005	-0.005	0.000	0.000	0.000	0.000
503	A	503	VAL	0	0.052	0.006	29.158	0.007	0.007	0.000	0.000	0.000	0.000
504	A	504	GLU	-1	-0.923	-0.966	26.258	0.005	0.005	0.000	0.000	0.000	0.000
505	A	505	ILE	0	0.039	0.008	25.913	0.006	0.006	0.000	0.000	0.000	0.000
506	A	506	VAL	0	0.028	0.023	29.962	0.005	0.005	0.000	0.000	0.000	0.000
507	A	507	GLY	0	-0.024	-0.009	33.341	0.003	0.003	0.000	0.000	0.000	0.000
508	A	508	LYS	1	0.844	0.911	26.333	-0.029	-0.029	0.000	0.000	0.000	0.000
509	A	509	LEU	0	0.076	0.057	31.177	0.004	0.004	0.000	0.000	0.000	0.000
510	A	510	ARG	1	0.977	1.003	33.942	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	SER	0	-0.019	-0.019	35.253	0.003	0.003	0.000	0.000	0.000	0.000
512	A	512	SER	0	0.016	-0.018	33.603	0.003	0.003	0.000	0.000	0.000	0.000
513	A	513	GLY	0	-0.014	0.008	35.997	0.004	0.004	0.000	0.000	0.000	0.000
514	A	514	VAL	0	0.028	0.030	34.211	0.001	0.001	0.000	0.000	0.000	0.000
515	A	515	TYR	0	-0.079	-0.057	37.607	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	516	SER	0	-0.058	-0.057	37.861	0.000	0.000	0.000	0.000	0.000	0.000
517	A	517	TYR	0	0.043	0.013	38.358	0.001	0.001	0.000	0.000	0.000	0.000
518	A	518	LYS	1	0.824	0.914	38.317	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	519	VAL	0	0.062	0.039	41.160	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	LEU	0	0.000	0.003	43.659	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.059	-0.064	44.448	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	522	PHE	0	0.023	0.004	39.431	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.825	-0.870	41.790	-0.012	-0.012	0.000	0.000	0.000	0.000
524	A	524	ASN	0	-0.080	-0.046	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	525	ASP	-1	-0.819	-0.891	43.345	-0.029	-0.029	0.000	0.000	0.000	0.000
526	A	526	HIS	0	-0.048	-0.048	41.165	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.923	-0.945	43.865	-0.041	-0.041	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.822	0.906	44.363	0.033	0.033	0.000	0.000	0.000	0.000
529	A	529	THR	0	-0.037	-0.022	48.293	0.003	0.003	0.000	0.000	0.000	0.000
530	A	530	PHE	0	-0.016	-0.016	48.121	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	ARG	1	0.772	0.879	42.044	0.011	0.011	0.000	0.000	0.000	0.000
532	A	532	ALA	0	-0.014	0.005	48.626	0.001	0.001	0.000	0.000	0.000	0.000
533	A	533	PRO	0	0.087	0.039	50.372	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	LYS	1	0.909	0.939	50.985	0.002	0.002	0.000	0.000	0.000	0.000
535	A	535	ALA	0	-0.019	0.006	48.167	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	TYR	0	0.015	0.016	46.250	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.010	-0.006	42.346	0.001	0.001	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.775	-0.864	45.381	0.011	0.011	0.000	0.000	0.000	0.000
539	A	539	GLN	0	-0.084	-0.034	39.681	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	SER	0	-0.043	-0.041	41.837	0.000	0.000	0.000	0.000	0.000	0.000
541	A	541	MET	0	0.004	0.034	42.706	0.001	0.001	0.000	0.000	0.000	0.000
542	A	542	ALA	0	-0.007	0.007	43.786	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	543	VAL	0	0.015	0.006	43.889	0.002	0.002	0.000	0.000	0.000	0.000
544	A	544	ALA	0	0.012	-0.003	46.570	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	ALA	0	0.001	-0.004	45.335	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.028	0.003	40.409	0.001	0.001	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.047	0.009	38.268	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	548	ASP	-1	-0.856	-0.909	37.857	0.014	0.014	0.000	0.000	0.000	0.000
549	A	549	LEU	0	-0.087	-0.034	40.567	-0.005	-0.005	0.000	0.000	0.000	0.000
550	A	550	PRO	0	0.018	0.010	43.666	0.002	0.002	0.000	0.000	0.000	0.000
551	A	551	THR	0	0.040	0.010	47.227	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	LEU	0	-0.010	-0.012	50.219	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	ARG	1	0.729	0.828	52.466	0.002	0.002	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.075	0.043	50.850	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	555	TYR	0	0.000	-0.011	47.317	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	556	TRP	0	-0.045	-0.034	50.215	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	557	GLU	-1	-0.886	-0.946	53.602	-0.008	-0.008	0.000	0.000	0.000	0.000
558	A	558	CYS	0	-0.039	-0.004	50.111	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	559	GLY	0	0.044	0.029	50.295	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	560	ASP	-1	-0.751	-0.853	45.293	-0.016	-0.016	0.000	0.000	0.000	0.000
561	A	561	LEU	0	-0.021	0.001	44.937	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	562	THR	0	0.013	-0.002	47.052	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	563	LEU	0	0.014	0.021	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	564	GLY	0	0.060	0.017	44.742	0.000	0.000	0.000	0.000	0.000	0.000
565	A	565	LYS	1	0.814	0.906	44.811	0.032	0.032	0.000	0.000	0.000	0.000
566	A	566	THR	0	-0.067	-0.039	46.821	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	567	LEU	0	-0.045	-0.016	44.554	0.000	0.000	0.000	0.000	0.000	0.000
568	A	568	GLY	0	-0.016	-0.001	43.423	0.000	0.000	0.000	0.000	0.000	0.000
569	A	569	LEU	0	-0.002	0.001	39.910	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	570	TYR	0	-0.018	-0.004	40.147	-0.004	-0.004	0.000	0.000	0.000	0.000
571	A	571	PRO	0	0.016	0.006	39.544	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	ASP	-1	-0.844	-0.920	40.025	-0.060	-0.060	0.000	0.000	0.000	0.000
573	A	573	GLU	-1	-0.784	-0.900	42.239	-0.034	-0.034	0.000	0.000	0.000	0.000
574	A	574	VAL	0	-0.037	-0.014	43.117	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	VAL	0	0.026	0.007	39.040	0.002	0.002	0.000	0.000	0.000	0.000
576	A	576	LEU	0	-0.004	0.006	42.301	0.002	0.002	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.834	0.899	44.936	0.041	0.041	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.033	0.026	44.345	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	0.027	0.014	40.939	0.002	0.002	0.000	0.000	0.000	0.000
580	A	580	TYR	0	0.008	-0.003	45.008	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	GLN	0	-0.051	-0.026	48.236	0.000	0.000	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.826	-0.892	44.535	-0.032	-0.032	0.000	0.000	0.000	0.000
583	A	583	ARG	1	0.801	0.866	45.339	0.020	0.020	0.000	0.000	0.000	0.000
584	A	584	GLU	-1	-0.844	-0.923	48.690	-0.018	-0.018	0.000	0.000	0.000	0.000
585	A	585	LEU	0	-0.028	-0.016	48.830	0.002	0.002	0.000	0.000	0.000	0.000
586	A	586	ALA	0	0.039	0.028	47.728	0.001	0.001	0.000	0.000	0.000	0.000
587	A	587	LYS	1	0.800	0.877	49.774	0.018	0.018	0.000	0.000	0.000	0.000
588	A	588	GLN	0	-0.033	-0.026	52.950	0.001	0.001	0.000	0.000	0.000	0.000
589	A	589	GLY	0	0.093	0.060	52.257	0.001	0.001	0.000	0.000	0.000	0.000
590	A	590	LEU	0	-0.033	-0.004	50.797	0.001	0.001	0.000	0.000	0.000	0.000
591	A	591	LEU	0	-0.038	-0.026	53.248	0.002	0.002	0.000	0.000	0.000	0.000
592	A	592	ASP	-1	-0.891	-0.952	56.002	-0.017	-0.017	0.000	0.000	0.000	0.000
593	A	593	ALA	0	0.009	0.006	53.783	0.001	0.001	0.000	0.000	0.000	0.000
594	A	594	LEU	0	-0.010	-0.008	55.187	0.001	0.001	0.000	0.000	0.000	0.000
595	A	595	HIS	0	-0.045	-0.038	57.686	0.002	0.002	0.000	0.000	0.000	0.000
596	A	596	LYS	1	0.893	0.970	55.640	0.015	0.015	0.000	0.000	0.000	0.000
597	A	597	TYR	0	-0.010	-0.016	53.595	0.000	0.000	0.000	0.000	0.000	0.000
598	A	598	GLY	0	0.015	0.029	58.786	0.001	0.001	0.000	0.000	0.000	0.000
599	A	599	CYS	0	-0.022	-0.008	58.133	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	LEU	0	-0.018	-0.011	60.228	0.001	0.001	0.000	0.000	0.000	0.000
601	A	601	PRO	0	-0.047	-0.030	63.398	0.000	0.000	0.000	0.000	0.000	0.000
602	A	602	LYS	1	1.011	0.995	66.433	0.005	0.005	0.000	0.000	0.000	0.000
603	A	603	ARG	1	0.959	0.972	67.878	0.004	0.004	0.000	0.000	0.000	0.000
604	A	604	ALA	0	-0.025	0.009	64.531	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	GLY	0	0.064	0.036	65.451	0.000	0.000	0.000	0.000	0.000	0.000
606	A	606	HIS	1	0.932	0.951	62.586	0.012	0.012	0.000	0.000	0.000	0.000
607	A	607	LYS	1	0.930	0.982	58.168	0.020	0.020	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.051	0.009	56.907	0.001	0.001	0.000	0.000	0.000	0.000
609	A	609	SER	0	0.049	0.029	57.767	0.000	0.000	0.000	0.000	0.000	0.000
610	A	610	LEU	0	-0.063	-0.027	58.885	0.000	0.000	0.000	0.000	0.000	0.000
611	A	611	MET	0	-0.047	-0.004	60.541	0.001	0.001	0.000	0.000	0.000	0.000
612	A	612	SER	0	0.059	0.050	59.769	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	MET	0	0.024	0.026	55.921	0.000	0.000	0.000	0.000	0.000	0.000
614	A	614	THR	0	0.009	-0.005	60.014	0.001	0.001	0.000	0.000	0.000	0.000
615	A	615	PRO	0	0.122	0.042	61.487	0.000	0.000	0.000	0.000	0.000	0.000
616	A	616	THR	0	-0.091	-0.053	62.289	0.000	0.000	0.000	0.000	0.000	0.000
617	A	617	LEU	0	0.012	0.011	57.918	0.000	0.000	0.000	0.000	0.000	0.000
618	A	618	ASN	0	0.058	0.019	57.515	0.000	0.000	0.000	0.000	0.000	0.000
619	A	619	ARG	1	0.967	0.994	57.440	0.001	0.001	0.000	0.000	0.000	0.000
620	A	620	GLY	0	-0.027	-0.015	58.665	0.001	0.001	0.000	0.000	0.000	0.000
621	A	621	LEU	0	0.040	0.009	53.192	0.000	0.000	0.000	0.000	0.000	0.000
622	A	622	GLN	0	0.023	0.007	53.701	0.001	0.001	0.000	0.000	0.000	0.000
623	A	623	ARG	1	0.729	0.821	54.878	0.001	0.001	0.000	0.000	0.000	0.000
624	A	624	TYR	0	0.019	-0.010	50.861	0.000	0.000	0.000	0.000	0.000	0.000
625	A	625	ILE	0	0.021	0.012	49.234	0.000	0.000	0.000	0.000	0.000	0.000
626	A	626	ALA	0	-0.023	0.013	51.900	0.001	0.001	0.000	0.000	0.000	0.000
627	A	627	ASP	-1	-0.827	-0.899	54.381	0.001	0.001	0.000	0.000	0.000	0.000
628	A	628	SER	0	-0.110	-0.066	50.034	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	629	ASN	0	-0.009	-0.017	48.928	0.002	0.002	0.000	0.000	0.000	0.000
630	A	630	SER	0	0.016	0.012	45.938	0.000	0.000	0.000	0.000	0.000	0.000
631	A	631	ALA	0	0.035	0.029	47.146	0.000	0.000	0.000	0.000	0.000	0.000
632	A	632	LEU	0	-0.014	-0.001	44.930	0.001	0.001	0.000	0.000	0.000	0.000
633	A	633	LEU	0	0.012	0.003	47.859	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	634	GLY	0	0.028	-0.012	47.548	0.002	0.002	0.000	0.000	0.000	0.000
635	A	635	LEU	0	-0.066	-0.033	48.587	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	636	GLN	0	0.018	0.006	46.975	0.003	0.003	0.000	0.000	0.000	0.000
637	A	637	PRO	0	0.062	0.021	50.827	-0.002	-0.002	0.000	0.000	0.000	0.000
638	A	638	GLU	-1	-0.790	-0.899	49.806	0.012	0.012	0.000	0.000	0.000	0.000
639	A	639	ASP	-1	-0.821	-0.913	51.341	0.002	0.002	0.000	0.000	0.000	0.000
640	A	640	TRP	0	-0.045	-0.031	54.446	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	641	LEU	0	-0.017	-0.010	56.379	0.000	0.000	0.000	0.000	0.000	0.000
642	A	642	ASP	-1	-0.877	-0.897	57.347	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	643	MET	0	0.011	0.045	53.343	0.000	0.000	0.000	0.000	0.000	0.000
644	A	644	ALA	0	0.021	0.019	54.080	0.000	0.000	0.000	0.000	0.000	0.000
645	A	645	GLU	-1	-0.897	-0.937	51.341	-0.003	-0.003	0.000	0.000	0.000	0.000
646	A	646	PRO	0	0.009	0.016	45.888	0.002	0.002	0.000	0.000	0.000	0.000
647	A	647	VAL	0	0.005	0.009	44.387	0.001	0.001	0.000	0.000	0.000	0.000
648	A	648	ASN	0	-0.012	-0.023	38.490	0.002	0.002	0.000	0.000	0.000	0.000
649	A	649	ILE	0	0.004	0.021	40.892	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	650	PRO	0	0.030	0.019	36.304	0.000	0.000	0.000	0.000	0.000	0.000
651	A	651	GLY	0	-0.005	0.001	34.867	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	652	THR	0	-0.072	-0.028	35.948	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	653	SER	0	-0.013	-0.010	35.739	0.003	0.003	0.000	0.000	0.000	0.000
654	A	654	TYR	0	0.026	-0.001	37.692	0.003	0.003	0.000	0.000	0.000	0.000
655	A	655	GLN	0	0.021	0.019	38.635	0.004	0.004	0.000	0.000	0.000	0.000
656	A	656	TYR	0	0.014	-0.018	42.846	-0.002	-0.002	0.000	0.000	0.000	0.000
657	A	657	LYS	1	0.871	0.964	43.541	-0.005	-0.005	0.000	0.000	0.000	0.000
658	A	658	ASN	0	0.052	0.008	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	659	TRP	0	0.024	0.004	38.209	0.003	0.003	0.000	0.000	0.000	0.000
660	A	660	ARG	1	0.833	0.893	42.763	-0.023	-0.023	0.000	0.000	0.000	0.000
661	A	661	ARG	1	0.802	0.903	47.710	-0.010	-0.010	0.000	0.000	0.000	0.000
662	A	662	LYS	1	0.824	0.915	50.198	-0.017	-0.017	0.000	0.000	0.000	0.000
663	A	663	LEU	0	-0.014	-0.012	52.493	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	664	SER	0	0.001	-0.024	54.783	0.001	0.001	0.000	0.000	0.000	0.000
665	A	665	ALA	0	-0.010	0.000	58.003	0.000	0.000	0.000	0.000	0.000	0.000
666	A	666	THR	0	0.015	0.014	58.468	0.001	0.001	0.000	0.000	0.000	0.000
667	A	667	LEU	0	0.012	-0.009	56.030	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	668	GLU	-1	-0.829	-0.923	60.005	0.017	0.017	0.000	0.000	0.000	0.000
669	A	669	SER	0	0.014	0.004	63.383	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	670	MET	0	-0.019	0.001	56.731	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	671	PHE	0	-0.011	-0.017	57.604	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	672	ALA	0	0.008	0.022	63.367	0.000	0.000	0.000	0.000	0.000	0.000
673	A	673	ASP	-1	-0.822	-0.899	64.525	0.005	0.005	0.000	0.000	0.000	0.000
674	A	674	ASP	-1	-0.842	-0.894	66.150	0.005	0.005	0.000	0.000	0.000	0.000
675	A	675	GLY	0	0.013	0.005	65.564	0.000	0.000	0.000	0.000	0.000	0.000
676	A	676	VAL	0	0.034	0.019	60.359	0.000	0.000	0.000	0.000	0.000	0.000
677	A	677	ASN	0	-0.027	-0.024	62.317	0.001	0.001	0.000	0.000	0.000	0.000
678	A	678	LYS	1	0.757	0.849	64.564	-0.005	-0.005	0.000	0.000	0.000	0.000
679	A	679	LEU	0	-0.032	-0.004	58.284	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	680	LEU	0	0.045	0.019	57.376	0.000	0.000	0.000	0.000	0.000	0.000
681	A	681	LYS	1	0.986	1.001	60.664	-0.009	-0.009	0.000	0.000	0.000	0.000
682	A	682	ASP	-1	-0.889	-0.902	62.156	0.002	0.002	0.000	0.000	0.000	0.000
683	A	683	LEU	0	0.037	0.005	56.291	0.000	0.000	0.000	0.000	0.000	0.000
684	A	684	ASP	-1	-0.747	-0.828	58.406	0.011	0.011	0.000	0.000	0.000	0.000
685	A	685	ARG	1	0.936	0.961	59.609	-0.005	-0.005	0.000	0.000	0.000	0.000
686	A	686	ARG	1	0.800	0.871	58.548	0.000	0.000	0.000	0.000	0.000	0.000
687	A	687	ARG	1	0.801	0.910	50.848	-0.009	-0.009	0.000	0.000	0.000	0.000
688	A	688	ARG	1	0.821	0.886	57.241	-0.012	-0.012	0.000	0.000	0.000	0.000
689	A	689	SER	0	-0.070	-0.036	59.991	0.000	0.000	0.000	0.000	0.000	0.000
690	A	690	ALA	0	-0.043	-0.006	55.473	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	691	HIS	0	-0.016	0.007	55.763	-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)