FMO DATABASE

FMODB ID: QN1QY

Calculation Name: 3WPE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WPE

Chain ID: A

ChEMBL ID:

UniProt ID: Q5I2M5

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	718
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16652104.215377
FMO2-HF: Nuclear repulsion	16369535.366953
FMO2-HF: Total energy	-282568.848425
FMO2-MP2: Total energy	-283396.473495

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:29:PRO)

Summations of interaction energy for fragment #1(A:29:PRO)

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.
-3.253	0.725	8.813	-4.135	-8.657	-0.011

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.014

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	31	PHE	0	-0.005	-0.004	3.787	-2.368	0.210	-0.028	-1.210	-1.340	0.002
4	A	32	LEU	0	0.039	0.054	2.146	-0.296	-0.327	3.887	-1.089	-2.767	0.002
5	A	33	PRO	0	-0.048	-0.044	4.976	-0.040	-0.026	-0.001	-0.007	-0.006	0.000
6	A	34	CYS	0	-0.059	-0.026	7.420	0.059	0.059	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.838	-0.922	5.994	0.229	0.229	0.000	0.000	0.000	0.000
8	A	36	LEU	0	-0.023	-0.008	6.025	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	37	GLN	0	0.018	0.007	7.662	0.033	0.033	0.000	0.000	0.000	0.000
10	A	38	PRO	0	0.032	0.005	10.798	0.017	0.017	0.000	0.000	0.000	0.000
11	A	39	HIS	0	-0.013	-0.020	13.595	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	40	GLY	0	0.031	0.028	13.014	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	41	GLN	0	0.008	0.013	13.558	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	42	VAL	0	-0.002	-0.004	9.583	0.071	0.071	0.000	0.000	0.000	0.000
15	A	43	ASP	-1	-0.777	-0.868	10.908	0.002	0.002	0.000	0.000	0.000	0.000
16	A	45	ASN	0	0.040	0.067	12.726	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	46	TRP	0	-0.009	-0.012	14.629	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.047	0.036	10.797	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	48	PHE	0	-0.080	-0.042	14.779	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	49	LEU	0	0.035	0.031	12.571	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	50	LYS	1	0.994	0.976	16.716	0.187	0.187	0.000	0.000	0.000	0.000
22	A	51	SER	0	0.003	-0.007	17.364	0.013	0.013	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.025	0.018	15.957	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	53	PRO	0	-0.027	0.009	11.036	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	54	HIS	0	0.059	0.026	13.164	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	55	PHE	0	0.007	0.008	8.550	0.038	0.038	0.000	0.000	0.000	0.000
27	A	56	SER	0	0.042	0.014	8.317	0.158	0.158	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.015	-0.006	10.247	0.053	0.053	0.000	0.000	0.000	0.000
29	A	58	GLY	0	-0.014	-0.004	8.917	0.073	0.073	0.000	0.000	0.000	0.000
30	A	59	ALA	0	0.003	0.023	7.537	0.109	0.109	0.000	0.000	0.000	0.000
31	A	60	PRO	0	0.029	0.016	7.778	0.024	0.024	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.886	0.915	10.834	0.268	0.268	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.029	0.021	12.980	0.003	0.003	0.000	0.000	0.000	0.000
34	A	63	ASN	0	-0.018	-0.021	11.924	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	64	VAL	0	-0.054	0.002	12.232	0.031	0.031	0.000	0.000	0.000	0.000
36	A	65	THR	0	-0.011	-0.012	13.918	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	66	SER	0	-0.005	-0.006	15.647	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	67	LEU	0	0.054	0.032	13.606	0.019	0.019	0.000	0.000	0.000	0.000
39	A	68	SER	0	-0.028	-0.044	15.289	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	69	LEU	0	0.021	-0.010	14.743	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.018	-0.013	17.341	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	71	SER	0	-0.017	-0.018	18.663	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	72	ASN	0	-0.081	-0.027	16.086	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	73	ARG	1	0.900	0.946	19.564	0.119	0.119	0.000	0.000	0.000	0.000
45	A	74	ILE	0	0.030	0.025	17.610	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	75	HIS	0	-0.039	-0.033	21.854	0.011	0.011	0.000	0.000	0.000	0.000
47	A	76	HIS	1	0.824	0.877	23.868	0.095	0.095	0.000	0.000	0.000	0.000
48	A	77	LEU	0	0.041	0.036	22.161	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	78	HIS	0	-0.018	-0.023	21.494	0.009	0.009	0.000	0.000	0.000	0.000
50	A	79	ASP	-1	-0.836	-0.938	23.331	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	80	SER	0	-0.049	-0.038	21.044	0.005	0.005	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.834	-0.913	18.778	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	82	PHE	0	0.012	-0.030	17.792	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	83	VAL	0	0.033	0.039	19.661	0.015	0.015	0.000	0.000	0.000	0.000
55	A	84	HIS	0	-0.031	-0.024	16.435	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.052	-0.011	14.460	0.015	0.015	0.000	0.000	0.000	0.000
57	A	86	SER	0	0.015	0.001	17.470	0.007	0.007	0.000	0.000	0.000	0.000
58	A	87	ASN	0	0.006	0.015	18.028	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	88	LEU	0	-0.027	-0.002	17.188	0.017	0.017	0.000	0.000	0.000	0.000
60	A	89	ARG	1	0.976	0.994	19.476	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	90	VAL	0	0.014	0.025	20.044	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	91	LEU	0	0.021	0.008	19.115	0.001	0.001	0.000	0.000	0.000	0.000
63	A	92	ASN	0	-0.007	-0.014	20.010	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	93	LEU	0	0.063	0.030	20.096	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.913	0.994	22.310	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	95	TRP	0	-0.003	-0.029	22.933	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	96	ASN	0	0.024	0.028	20.509	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	97	CYS	0	-0.067	0.004	24.032	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	98	PRO	0	0.016	0.011	27.105	0.005	0.005	0.000	0.000	0.000	0.000
70	A	99	PRO	0	0.056	0.026	29.997	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.054	0.026	33.727	0.001	0.001	0.000	0.000	0.000	0.000
72	A	101	GLY	0	-0.006	0.009	35.703	0.000	0.000	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.010	-0.017	32.485	0.002	0.002	0.000	0.000	0.000	0.000
74	A	103	SER	0	-0.001	0.030	30.953	0.000	0.000	0.000	0.000	0.000	0.000
75	A	104	PRO	0	0.012	0.000	28.599	0.001	0.001	0.000	0.000	0.000	0.000
76	A	105	MET	0	-0.006	0.004	30.802	0.002	0.002	0.000	0.000	0.000	0.000
77	A	106	HIS	1	0.816	0.897	33.381	0.030	0.030	0.000	0.000	0.000	0.000
78	A	107	PHE	0	0.030	0.005	29.835	0.000	0.000	0.000	0.000	0.000	0.000
79	A	108	PRO	0	0.001	-0.012	32.970	0.002	0.002	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.960	0.979	31.311	0.049	0.049	0.000	0.000	0.000	0.000
81	A	111	MET	0	-0.003	0.010	25.925	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	112	THR	0	-0.050	-0.011	28.378	0.004	0.004	0.000	0.000	0.000	0.000
83	A	113	ILE	0	-0.014	-0.017	26.995	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	114	GLU	-1	-0.808	-0.874	26.897	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	115	PRO	0	-0.003	-0.003	29.228	0.004	0.004	0.000	0.000	0.000	0.000
86	A	116	ASN	0	0.006	-0.007	29.229	0.010	0.010	0.000	0.000	0.000	0.000
87	A	117	THR	0	-0.010	-0.004	24.175	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	118	PHE	0	0.021	-0.015	24.242	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.015	0.010	26.682	0.006	0.006	0.000	0.000	0.000	0.000
90	A	120	ALA	0	-0.016	0.003	24.615	0.005	0.005	0.000	0.000	0.000	0.000
91	A	121	VAL	0	-0.052	-0.019	22.081	0.001	0.001	0.000	0.000	0.000	0.000
92	A	122	PRO	0	0.023	0.003	24.583	0.005	0.005	0.000	0.000	0.000	0.000
93	A	123	THR	0	0.002	-0.003	22.455	0.002	0.002	0.000	0.000	0.000	0.000
94	A	124	LEU	0	-0.064	-0.017	22.913	0.008	0.008	0.000	0.000	0.000	0.000
95	A	125	GLU	-1	-0.895	-0.944	24.645	0.069	0.069	0.000	0.000	0.000	0.000
96	A	126	GLU	-1	-0.966	-0.994	24.252	0.065	0.065	0.000	0.000	0.000	0.000
97	A	127	LEU	0	0.031	0.035	24.147	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	128	ASN	0	-0.004	0.017	24.692	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	129	LEU	0	0.042	0.009	25.138	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	130	SER	0	-0.036	-0.041	27.551	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	131	TYR	0	-0.033	-0.039	27.571	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	132	ASN	0	-0.004	-0.025	25.473	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	133	GLY	0	0.034	0.031	29.335	0.005	0.005	0.000	0.000	0.000	0.000
104	A	134	ILE	0	-0.001	-0.002	29.874	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	135	THR	0	0.032	-0.014	32.709	0.002	0.002	0.000	0.000	0.000	0.000
106	A	136	THR	0	-0.015	-0.014	35.285	0.004	0.004	0.000	0.000	0.000	0.000
107	A	137	VAL	0	-0.003	0.007	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	138	PRO	0	-0.014	0.006	30.248	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	139	ALA	0	0.065	0.032	32.556	0.004	0.004	0.000	0.000	0.000	0.000
110	A	140	LEU	0	-0.029	-0.027	29.773	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	141	PRO	0	0.055	0.033	27.526	0.000	0.000	0.000	0.000	0.000	0.000
112	A	142	SER	0	-0.003	-0.016	30.767	0.002	0.002	0.000	0.000	0.000	0.000
113	A	143	SER	0	0.000	-0.005	28.055	0.000	0.000	0.000	0.000	0.000	0.000
114	A	144	LEU	0	-0.051	-0.014	27.871	0.005	0.005	0.000	0.000	0.000	0.000
115	A	145	VAL	0	0.043	0.024	29.480	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	146	SER	0	-0.059	-0.033	28.976	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	147	LEU	0	0.071	0.039	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	148	SER	0	-0.038	-0.019	29.224	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	149	LEU	0	0.059	0.013	30.154	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	150	SER	0	0.017	0.026	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	151	HIS	0	-0.031	0.008	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	152	THR	0	-0.039	-0.027	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	153	SER	0	-0.014	-0.028	33.718	0.000	0.000	0.000	0.000	0.000	0.000
124	A	154	ILE	0	-0.010	0.017	34.353	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.017	-0.009	38.030	0.002	0.002	0.000	0.000	0.000	0.000
126	A	156	VAL	0	0.007	0.010	41.307	0.001	0.001	0.000	0.000	0.000	0.000
127	A	157	LEU	0	-0.005	0.001	38.866	0.000	0.000	0.000	0.000	0.000	0.000
128	A	158	GLY	0	0.044	0.013	42.544	0.000	0.000	0.000	0.000	0.000	0.000
129	A	159	PRO	0	0.046	0.009	42.739	0.000	0.000	0.000	0.000	0.000	0.000
130	A	160	THR	0	0.015	0.010	42.274	0.001	0.001	0.000	0.000	0.000	0.000
131	A	161	HIS	0	-0.042	-0.008	38.433	0.001	0.001	0.000	0.000	0.000	0.000
132	A	162	PHE	0	0.000	-0.004	36.451	0.000	0.000	0.000	0.000	0.000	0.000
133	A	163	THR	0	0.004	-0.011	38.938	0.002	0.002	0.000	0.000	0.000	0.000
134	A	164	GLY	0	0.024	0.016	37.837	0.000	0.000	0.000	0.000	0.000	0.000
135	A	165	LEU	0	-0.024	0.000	33.701	0.002	0.002	0.000	0.000	0.000	0.000
136	A	166	HIS	0	0.006	-0.016	36.574	0.000	0.000	0.000	0.000	0.000	0.000
137	A	167	ALA	0	0.044	0.032	33.414	0.002	0.002	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.033	-0.006	33.141	0.003	0.003	0.000	0.000	0.000	0.000
139	A	169	ARG	1	0.971	0.996	34.108	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	170	PHE	0	-0.063	-0.044	32.515	0.000	0.000	0.000	0.000	0.000	0.000
141	A	171	LEU	0	0.044	0.027	33.753	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	172	TYR	0	-0.057	-0.028	31.722	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	173	MET	0	0.003	0.004	34.518	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	174	ASP	-1	-0.800	-0.865	35.939	0.010	0.010	0.000	0.000	0.000	0.000
145	A	175	GLY	0	-0.003	-0.027	36.419	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	176	ASN	0	0.036	-0.009	36.229	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	177	CYS	0	-0.050	0.016	38.973	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	178	TYR	0	-0.001	-0.017	36.657	0.002	0.002	0.000	0.000	0.000	0.000
149	A	179	TYR	0	-0.001	-0.013	40.682	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	180	MET	0	-0.008	0.011	36.675	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	181	ASN	0	-0.086	-0.051	36.687	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	182	PRO	0	0.021	0.027	39.026	0.001	0.001	0.000	0.000	0.000	0.000
153	A	184	PRO	0	-0.004	-0.008	44.240	0.001	0.001	0.000	0.000	0.000	0.000
154	A	185	ARG	1	0.920	0.982	45.795	0.013	0.013	0.000	0.000	0.000	0.000
155	A	186	ALA	0	0.035	0.000	46.385	0.000	0.000	0.000	0.000	0.000	0.000
156	A	187	LEU	0	-0.042	-0.010	41.137	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.913	-0.960	44.558	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	189	VAL	0	-0.022	-0.020	43.664	0.000	0.000	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.012	0.016	46.161	0.001	0.001	0.000	0.000	0.000	0.000
160	A	191	PRO	0	0.029	-0.008	48.167	0.001	0.001	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.012	0.006	48.753	0.000	0.000	0.000	0.000	0.000	0.000
162	A	193	ALA	0	-0.056	-0.012	44.439	0.000	0.000	0.000	0.000	0.000	0.000
163	A	194	LEU	0	0.037	0.001	40.517	0.000	0.000	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.037	-0.006	43.564	0.002	0.002	0.000	0.000	0.000	0.000
165	A	196	GLY	0	-0.002	-0.001	44.156	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	LEU	0	-0.040	-0.007	38.241	0.001	0.001	0.000	0.000	0.000	0.000
167	A	198	GLY	0	0.012	0.001	41.514	0.001	0.001	0.000	0.000	0.000	0.000
168	A	199	ASN	0	-0.004	-0.016	37.874	0.002	0.002	0.000	0.000	0.000	0.000
169	A	200	LEU	0	-0.035	0.011	37.671	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	THR	0	0.021	0.024	38.085	0.000	0.000	0.000	0.000	0.000	0.000
171	A	202	HIS	0	-0.034	-0.011	36.670	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	203	LEU	0	0.062	0.037	38.177	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	204	SER	0	-0.067	-0.060	37.456	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	LEU	0	0.007	-0.005	38.980	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	206	LYS	1	0.947	0.986	38.642	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	207	TYR	0	-0.050	-0.006	40.060	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	208	ASN	0	0.022	0.000	40.301	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	209	ASN	0	-0.028	-0.034	43.364	0.000	0.000	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.016	0.016	45.178	0.000	0.000	0.000	0.000	0.000	0.000
180	A	211	THR	0	0.063	0.008	48.504	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLU	-1	-0.899	-0.947	51.204	0.001	0.001	0.000	0.000	0.000	0.000
182	A	213	VAL	0	-0.001	0.014	48.957	0.000	0.000	0.000	0.000	0.000	0.000
183	A	214	PRO	0	0.027	0.020	46.056	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	ARG	1	0.929	0.946	49.267	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.906	0.947	50.089	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	217	LEU	0	0.070	0.042	45.184	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	PRO	0	0.042	0.011	43.195	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	PRO	0	-0.002	-0.012	46.283	0.001	0.001	0.000	0.000	0.000	0.000
189	A	220	SER	0	-0.044	-0.028	42.789	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	LEU	0	-0.056	-0.009	41.916	0.002	0.002	0.000	0.000	0.000	0.000
191	A	222	ASP	-1	-0.842	-0.922	41.135	0.031	0.031	0.000	0.000	0.000	0.000
192	A	223	THR	0	-0.061	-0.047	40.190	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	LEU	0	0.026	0.014	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	225	LEU	0	-0.066	-0.037	39.109	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	LEU	0	0.065	0.026	42.741	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	227	SER	0	-0.025	-0.001	43.280	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	228	TYR	0	-0.061	-0.045	43.316	0.000	0.000	0.000	0.000	0.000	0.000
198	A	229	ASN	0	-0.046	-0.016	44.571	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	230	HIS	0	-0.026	-0.017	47.438	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	ILE	0	-0.001	0.001	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	232	VAL	0	-0.027	-0.014	52.443	0.001	0.001	0.000	0.000	0.000	0.000
202	A	233	THR	0	-0.021	-0.031	55.679	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	LEU	0	-0.035	-0.016	52.836	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	ALA	0	0.050	0.040	56.957	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PRO	0	0.003	0.010	56.842	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.906	-0.978	56.485	0.007	0.007	0.000	0.000	0.000	0.000
207	A	238	ASP	-1	-0.878	-0.942	53.513	0.005	0.005	0.000	0.000	0.000	0.000
208	A	239	LEU	0	-0.060	-0.030	50.595	0.001	0.001	0.000	0.000	0.000	0.000
209	A	240	ALA	0	0.059	0.042	52.954	0.001	0.001	0.000	0.000	0.000	0.000
210	A	241	ASN	0	-0.077	-0.052	52.724	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	242	LEU	0	0.055	0.045	48.077	0.001	0.001	0.000	0.000	0.000	0.000
212	A	243	THR	0	0.013	-0.009	50.544	0.001	0.001	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.047	-0.012	46.794	0.001	0.001	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.015	0.021	45.732	0.002	0.002	0.000	0.000	0.000	0.000
215	A	246	ARG	1	0.925	0.975	40.207	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	247	VAL	0	-0.044	-0.026	42.701	0.000	0.000	0.000	0.000	0.000	0.000
217	A	248	LEU	0	0.041	0.022	45.283	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	249	ASP	-1	-0.879	-0.956	43.660	0.014	0.014	0.000	0.000	0.000	0.000
219	A	250	VAL	0	0.038	0.017	46.212	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	251	GLY	0	0.054	0.041	47.771	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	252	GLY	0	-0.023	-0.028	47.627	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	253	ASN	0	-0.025	-0.004	48.224	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	254	CYS	0	-0.012	0.008	50.738	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	255	ARG	1	0.861	0.947	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	256	ARG	1	0.750	0.884	52.876	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	257	CYS	0	-0.094	-0.061	47.099	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	ASP	-1	-0.824	-0.910	53.005	0.002	0.002	0.000	0.000	0.000	0.000
228	A	259	HIS	1	0.874	0.952	48.846	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	260	ALA	0	-0.045	-0.006	48.800	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	ARG	1	1.001	0.998	39.600	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	262	ASN	0	-0.029	-0.016	42.950	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	PRO	0	0.022	0.000	44.302	0.000	0.000	0.000	0.000	0.000	0.000
233	A	265	ARG	1	0.963	0.984	46.611	0.005	0.005	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.833	-0.910	52.896	0.001	0.001	0.000	0.000	0.000	0.000
235	A	268	PRO	0	0.018	0.015	57.004	0.000	0.000	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.964	0.968	60.419	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	270	ASN	0	-0.021	-0.018	63.303	0.000	0.000	0.000	0.000	0.000	0.000
238	A	271	PHE	0	-0.012	0.011	59.144	0.000	0.000	0.000	0.000	0.000	0.000
239	A	272	PRO	0	0.035	0.014	56.899	0.000	0.000	0.000	0.000	0.000	0.000
240	A	273	LYS	1	0.861	0.932	59.015	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	274	LEU	0	0.007	0.012	56.250	0.000	0.000	0.000	0.000	0.000	0.000
242	A	275	HIS	0	0.047	0.008	60.168	0.000	0.000	0.000	0.000	0.000	0.000
243	A	276	PRO	0	0.046	0.033	61.335	0.000	0.000	0.000	0.000	0.000	0.000
244	A	277	ASP	-1	-0.842	-0.918	61.303	0.010	0.010	0.000	0.000	0.000	0.000
245	A	278	THR	0	-0.112	-0.059	55.773	0.000	0.000	0.000	0.000	0.000	0.000
246	A	279	PHE	0	0.033	-0.013	53.361	0.000	0.000	0.000	0.000	0.000	0.000
247	A	280	SER	0	-0.002	0.010	56.311	0.001	0.001	0.000	0.000	0.000	0.000
248	A	281	HIS	0	-0.048	-0.028	54.480	0.001	0.001	0.000	0.000	0.000	0.000
249	A	282	LEU	0	-0.036	-0.010	51.591	0.001	0.001	0.000	0.000	0.000	0.000
250	A	283	SER	0	0.046	0.013	53.589	0.001	0.001	0.000	0.000	0.000	0.000
251	A	284	ARG	1	0.865	0.919	49.229	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	285	LEU	0	0.037	0.039	48.647	0.001	0.001	0.000	0.000	0.000	0.000
253	A	286	GLU	-1	-0.975	-0.997	45.842	0.032	0.032	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.026	-0.013	46.466	0.000	0.000	0.000	0.000	0.000	0.000
255	A	288	LEU	0	0.028	0.025	47.534	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	289	VAL	0	-0.053	-0.029	45.131	0.000	0.000	0.000	0.000	0.000	0.000
257	A	290	LEU	0	0.037	0.006	48.577	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	291	LYS	1	0.946	0.999	43.372	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.772	-0.887	49.668	0.004	0.004	0.000	0.000	0.000	0.000
260	A	293	SER	0	-0.029	-0.024	51.541	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	294	SER	0	-0.037	-0.041	54.041	0.000	0.000	0.000	0.000	0.000	0.000
262	A	295	LEU	0	0.000	0.015	55.853	0.000	0.000	0.000	0.000	0.000	0.000
263	A	296	TYR	0	0.046	0.009	58.893	0.000	0.000	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.891	0.937	61.709	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	298	LEU	0	-0.022	0.005	57.456	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	GLU	-1	-0.901	-0.954	61.253	0.008	0.008	0.000	0.000	0.000	0.000
267	A	300	LYS	1	0.922	0.951	61.858	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	301	ASP	-1	-0.842	-0.921	62.021	0.011	0.011	0.000	0.000	0.000	0.000
269	A	302	TRP	0	0.014	0.021	58.225	0.001	0.001	0.000	0.000	0.000	0.000
270	A	303	PHE	0	0.034	-0.018	55.404	0.001	0.001	0.000	0.000	0.000	0.000
271	A	304	ARG	1	0.840	0.913	58.875	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	305	GLY	0	0.082	0.038	59.662	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	306	LEU	0	-0.058	-0.005	54.117	0.001	0.001	0.000	0.000	0.000	0.000
274	A	307	GLY	0	0.007	-0.004	55.933	0.000	0.000	0.000	0.000	0.000	0.000
275	A	308	ARG	1	0.936	0.967	50.948	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	309	LEU	0	0.016	0.027	50.890	0.001	0.001	0.000	0.000	0.000	0.000
277	A	310	GLN	0	-0.041	-0.015	47.694	0.002	0.002	0.000	0.000	0.000	0.000
278	A	311	VAL	0	-0.030	-0.018	45.546	0.000	0.000	0.000	0.000	0.000	0.000
279	A	312	LEU	0	0.047	0.031	48.876	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	313	ASP	-1	-0.840	-0.902	47.122	0.016	0.016	0.000	0.000	0.000	0.000
281	A	314	LEU	0	0.039	0.013	49.775	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	315	SER	0	-0.043	-0.034	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	316	GLU	-1	-0.911	-0.972	48.324	0.008	0.008	0.000	0.000	0.000	0.000
284	A	317	ASN	0	-0.024	-0.012	52.509	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	318	PHE	0	-0.046	-0.036	55.775	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	319	LEU	0	-0.008	-0.018	56.661	0.000	0.000	0.000	0.000	0.000	0.000
287	A	320	TYR	0	0.012	0.004	60.151	0.000	0.000	0.000	0.000	0.000	0.000
288	A	321	ASP	-1	-0.813	-0.911	61.706	0.007	0.007	0.000	0.000	0.000	0.000
289	A	322	TYR	0	-0.067	-0.024	61.196	0.000	0.000	0.000	0.000	0.000	0.000
290	A	323	ILE	0	0.033	0.005	59.288	0.000	0.000	0.000	0.000	0.000	0.000
291	A	324	THR	0	-0.020	-0.007	62.730	0.000	0.000	0.000	0.000	0.000	0.000
292	A	325	LYS	1	0.967	0.978	65.929	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	326	THR	0	-0.033	0.011	62.651	0.000	0.000	0.000	0.000	0.000	0.000
294	A	327	THR	0	0.055	0.023	66.098	0.000	0.000	0.000	0.000	0.000	0.000
295	A	328	ILE	0	-0.070	-0.037	60.987	0.000	0.000	0.000	0.000	0.000	0.000
296	A	329	PHE	0	0.018	0.007	57.946	0.000	0.000	0.000	0.000	0.000	0.000
297	A	330	ASN	0	-0.010	-0.003	61.595	0.000	0.000	0.000	0.000	0.000	0.000
298	A	331	ASP	-1	-0.832	-0.916	62.190	0.016	0.016	0.000	0.000	0.000	0.000
299	A	332	LEU	0	-0.014	0.010	56.840	0.000	0.000	0.000	0.000	0.000	0.000
300	A	333	THR	0	-0.004	-0.001	57.813	0.001	0.001	0.000	0.000	0.000	0.000
301	A	334	GLN	0	-0.021	0.007	53.979	0.002	0.002	0.000	0.000	0.000	0.000
302	A	335	LEU	0	-0.032	0.001	52.757	0.001	0.001	0.000	0.000	0.000	0.000
303	A	336	ARG	1	0.928	0.963	47.209	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	337	ARG	1	0.925	0.962	43.722	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	338	LEU	0	0.053	0.034	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	339	ASN	0	0.012	0.027	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	340	LEU	0	0.062	0.019	50.822	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	341	SER	0	-0.039	-0.026	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	342	PHE	0	0.001	-0.025	48.597	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	343	ASN	0	-0.048	0.006	53.332	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	344	TYR	0	0.041	0.031	53.902	0.000	0.000	0.000	0.000	0.000	0.000
312	A	345	HIS	0	0.054	0.017	58.384	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	346	LYS	1	0.923	0.958	58.855	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	347	LYS	1	0.938	0.968	60.329	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	348	VAL	0	0.016	0.025	62.749	0.000	0.000	0.000	0.000	0.000	0.000
316	A	349	SER	0	0.027	0.028	61.590	0.000	0.000	0.000	0.000	0.000	0.000
317	A	350	PHE	0	0.018	0.004	61.917	0.000	0.000	0.000	0.000	0.000	0.000
318	A	351	ALA	0	-0.017	-0.011	64.830	0.000	0.000	0.000	0.000	0.000	0.000
319	A	352	HIS	0	0.023	0.000	66.369	0.001	0.001	0.000	0.000	0.000	0.000
320	A	353	LEU	0	0.030	0.006	61.402	0.000	0.000	0.000	0.000	0.000	0.000
321	A	354	HIS	0	0.022	0.011	64.808	0.001	0.001	0.000	0.000	0.000	0.000
322	A	355	LEU	0	0.007	0.009	60.210	0.000	0.000	0.000	0.000	0.000	0.000
323	A	356	ALA	0	0.061	0.034	64.301	0.000	0.000	0.000	0.000	0.000	0.000
324	A	357	SER	0	0.004	-0.014	65.123	0.001	0.001	0.000	0.000	0.000	0.000
325	A	358	SER	0	-0.028	-0.041	64.797	0.001	0.001	0.000	0.000	0.000	0.000
326	A	359	PHE	0	0.010	-0.007	58.011	0.001	0.001	0.000	0.000	0.000	0.000
327	A	360	GLY	0	0.001	-0.004	61.233	0.001	0.001	0.000	0.000	0.000	0.000
328	A	361	SER	0	-0.068	-0.033	62.073	0.000	0.000	0.000	0.000	0.000	0.000
329	A	362	LEU	0	0.029	0.027	57.396	0.000	0.000	0.000	0.000	0.000	0.000
330	A	363	VAL	0	0.043	0.017	58.334	0.000	0.000	0.000	0.000	0.000	0.000
331	A	364	SER	0	-0.059	-0.049	53.881	0.001	0.001	0.000	0.000	0.000	0.000
332	A	365	LEU	0	-0.053	-0.013	53.163	0.001	0.001	0.000	0.000	0.000	0.000
333	A	366	GLU	-1	-0.917	-0.965	48.225	0.033	0.033	0.000	0.000	0.000	0.000
334	A	367	LYS	1	0.907	0.948	44.851	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	368	LEU	0	0.031	0.019	50.223	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	369	ASP	-1	-0.861	-0.919	48.081	0.018	0.018	0.000	0.000	0.000	0.000
337	A	370	MET	0	-0.007	0.002	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	371	HIS	1	0.866	0.931	47.685	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	372	GLY	0	0.066	0.032	52.498	0.000	0.000	0.000	0.000	0.000	0.000
340	A	373	ILE	0	-0.052	-0.024	53.679	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	374	PHE	0	-0.040	-0.024	54.566	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	375	PHE	0	-0.011	-0.012	58.272	0.000	0.000	0.000	0.000	0.000	0.000
343	A	376	ARG	1	0.937	0.974	60.936	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	377	SER	0	0.012	0.011	63.308	0.000	0.000	0.000	0.000	0.000	0.000
345	A	378	LEU	0	-0.003	0.010	59.106	0.000	0.000	0.000	0.000	0.000	0.000
346	A	379	THR	0	0.032	-0.001	63.182	0.000	0.000	0.000	0.000	0.000	0.000
347	A	380	ASN	0	0.012	-0.011	64.873	0.001	0.001	0.000	0.000	0.000	0.000
348	A	381	ILE	0	0.007	0.007	66.829	0.000	0.000	0.000	0.000	0.000	0.000
349	A	382	THR	0	-0.005	0.005	61.915	0.000	0.000	0.000	0.000	0.000	0.000
350	A	383	LEU	0	0.017	-0.001	59.377	0.000	0.000	0.000	0.000	0.000	0.000
351	A	384	GLN	0	0.048	0.038	62.815	0.001	0.001	0.000	0.000	0.000	0.000
352	A	385	SER	0	-0.073	-0.055	63.208	0.000	0.000	0.000	0.000	0.000	0.000
353	A	386	LEU	0	-0.019	-0.019	58.074	0.001	0.001	0.000	0.000	0.000	0.000
354	A	387	THR	0	0.003	0.017	60.570	0.001	0.001	0.000	0.000	0.000	0.000
355	A	388	ARG	1	0.990	0.994	62.432	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	389	LEU	0	-0.048	-0.007	58.249	0.000	0.000	0.000	0.000	0.000	0.000
357	A	390	PRO	0	0.068	0.036	57.929	0.000	0.000	0.000	0.000	0.000	0.000
358	A	391	LYS	1	0.972	1.042	51.186	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	392	LEU	0	-0.011	0.011	52.761	0.001	0.001	0.000	0.000	0.000	0.000
360	A	393	GLN	0	0.023	0.013	48.251	0.001	0.001	0.000	0.000	0.000	0.000
361	A	394	SER	0	-0.038	-0.012	47.921	0.000	0.000	0.000	0.000	0.000	0.000
362	A	395	LEU	0	0.010	0.006	50.291	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	396	HIS	0	-0.011	-0.012	46.220	0.001	0.001	0.000	0.000	0.000	0.000
364	A	397	LEU	0	-0.007	-0.008	51.129	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	398	GLN	0	0.128	0.078	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	399	LEU	0	-0.002	-0.010	48.174	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	400	ASN	0	-0.014	-0.020	52.736	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	401	PHE	0	-0.011	-0.008	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	402	ILE	0	-0.007	0.007	57.408	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	403	ASN	0	0.004	-0.014	59.729	0.000	0.000	0.000	0.000	0.000	0.000
371	A	404	GLN	0	0.014	0.008	62.540	0.000	0.000	0.000	0.000	0.000	0.000
372	A	405	ALA	0	0.052	0.019	60.414	0.000	0.000	0.000	0.000	0.000	0.000
373	A	406	GLN	0	0.010	0.014	62.361	0.000	0.000	0.000	0.000	0.000	0.000
374	A	407	LEU	0	0.043	0.009	58.470	0.000	0.000	0.000	0.000	0.000	0.000
375	A	408	SER	0	0.028	0.019	60.907	0.001	0.001	0.000	0.000	0.000	0.000
376	A	409	ILE	0	-0.030	-0.007	61.129	0.001	0.001	0.000	0.000	0.000	0.000
377	A	410	PHE	0	0.014	-0.007	57.615	0.000	0.000	0.000	0.000	0.000	0.000
378	A	411	GLY	0	-0.021	-0.002	59.180	0.001	0.001	0.000	0.000	0.000	0.000
379	A	412	ALA	0	-0.054	-0.024	61.204	0.000	0.000	0.000	0.000	0.000	0.000
380	A	413	PHE	0	-0.033	-0.007	57.935	0.000	0.000	0.000	0.000	0.000	0.000
381	A	414	PRO	0	0.000	0.007	58.588	0.001	0.001	0.000	0.000	0.000	0.000
382	A	415	SER	0	-0.096	-0.116	53.762	0.001	0.001	0.000	0.000	0.000	0.000
383	A	416	LEU	0	-0.036	0.004	53.005	0.001	0.001	0.000	0.000	0.000	0.000
384	A	417	LEU	0	-0.012	-0.020	47.641	0.000	0.000	0.000	0.000	0.000	0.000
385	A	418	PHE	0	-0.008	0.005	46.620	0.000	0.000	0.000	0.000	0.000	0.000
386	A	419	VAL	0	0.031	0.021	49.728	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	420	ASP	-1	-0.830	-0.911	47.893	0.020	0.020	0.000	0.000	0.000	0.000
388	A	421	LEU	0	-0.008	-0.022	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	422	SER	0	-0.001	0.032	48.755	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	423	ASP	-1	-0.866	-0.967	48.251	0.011	0.011	0.000	0.000	0.000	0.000
391	A	424	ASN	0	-0.124	-0.072	51.615	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	425	ARG	1	0.877	0.940	55.343	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	426	ILE	0	-0.010	-0.008	56.742	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	SER	0	0.022	0.014	59.459	0.000	0.000	0.000	0.000	0.000	0.000
395	A	468	SER	0	0.020	0.001	40.152	0.000	0.000	0.000	0.000	0.000	0.000
396	A	469	CYS	0	-0.008	-0.022	41.215	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	470	ASN	0	0.030	0.029	39.573	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	471	LEU	0	-0.011	-0.004	42.109	0.001	0.001	0.000	0.000	0.000	0.000
399	A	472	ASN	0	-0.049	-0.018	45.220	0.000	0.000	0.000	0.000	0.000	0.000
400	A	473	PHE	0	0.002	-0.001	48.339	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	474	THR	0	0.000	-0.005	47.079	0.000	0.000	0.000	0.000	0.000	0.000
402	A	475	LEU	0	-0.014	-0.001	50.066	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	476	ASP	-1	-0.833	-0.914	47.121	0.020	0.020	0.000	0.000	0.000	0.000
404	A	477	LEU	0	0.028	-0.009	50.318	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	478	SER	0	-0.056	-0.019	48.320	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	479	ARG	1	0.922	0.963	44.410	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	480	ASN	0	-0.034	-0.006	51.374	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	481	ASN	0	0.004	-0.001	55.134	0.000	0.000	0.000	0.000	0.000	0.000
409	A	482	LEU	0	0.007	0.005	56.711	0.000	0.000	0.000	0.000	0.000	0.000
410	A	483	VAL	0	0.053	0.023	58.263	0.000	0.000	0.000	0.000	0.000	0.000
411	A	484	THR	0	-0.030	-0.020	60.858	0.000	0.000	0.000	0.000	0.000	0.000
412	A	485	ILE	0	-0.020	0.001	57.691	0.000	0.000	0.000	0.000	0.000	0.000
413	A	486	GLN	0	0.023	-0.001	61.490	0.000	0.000	0.000	0.000	0.000	0.000
414	A	487	GLN	0	0.091	0.036	63.343	0.001	0.001	0.000	0.000	0.000	0.000
415	A	488	GLU	-1	-0.889	-0.963	64.408	0.013	0.013	0.000	0.000	0.000	0.000
416	A	489	MET	0	-0.055	-0.012	59.658	0.000	0.000	0.000	0.000	0.000	0.000
417	A	490	PHE	0	0.025	0.001	57.654	0.001	0.001	0.000	0.000	0.000	0.000
418	A	491	THR	0	0.014	0.015	61.874	0.001	0.001	0.000	0.000	0.000	0.000
419	A	492	ARG	1	0.913	0.941	63.421	-0.016	-0.016	0.000	0.000	0.000	0.000
420	A	493	LEU	0	0.006	0.009	58.039	0.001	0.001	0.000	0.000	0.000	0.000
421	A	494	SER	0	0.044	0.037	58.533	0.001	0.001	0.000	0.000	0.000	0.000
422	A	495	ARG	1	0.909	0.963	53.982	-0.026	-0.026	0.000	0.000	0.000	0.000
423	A	496	LEU	0	-0.040	-0.017	53.142	0.001	0.001	0.000	0.000	0.000	0.000
424	A	497	GLN	0	0.048	0.022	50.238	0.001	0.001	0.000	0.000	0.000	0.000
425	A	498	CYS	0	-0.042	0.003	46.546	0.000	0.000	0.000	0.000	0.000	0.000
426	A	499	LEU	0	0.032	0.017	49.831	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	500	ARG	1	0.930	0.970	43.072	-0.028	-0.028	0.000	0.000	0.000	0.000
428	A	501	LEU	0	0.008	-0.003	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	502	SER	0	0.051	0.034	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	503	HIS	0	-0.017	0.000	44.884	0.000	0.000	0.000	0.000	0.000	0.000
431	A	504	ASN	0	-0.035	-0.005	50.307	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	505	SER	0	-0.032	-0.024	54.056	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	506	ILE	0	-0.048	-0.015	55.069	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	507	SER	0	0.013	0.001	57.056	0.000	0.000	0.000	0.000	0.000	0.000
435	A	508	GLN	0	0.017	0.019	59.750	0.000	0.000	0.000	0.000	0.000	0.000
436	A	509	ALA	0	0.036	0.024	60.151	0.000	0.000	0.000	0.000	0.000	0.000
437	A	510	VAL	0	-0.047	-0.005	57.192	0.000	0.000	0.000	0.000	0.000	0.000
438	A	511	ASN	0	0.018	-0.015	60.624	0.001	0.001	0.000	0.000	0.000	0.000
439	A	512	GLY	0	0.002	0.006	61.518	0.000	0.000	0.000	0.000	0.000	0.000
440	A	513	SER	0	-0.026	-0.003	62.500	0.000	0.000	0.000	0.000	0.000	0.000
441	A	514	GLN	0	-0.014	-0.018	60.319	0.000	0.000	0.000	0.000	0.000	0.000
442	A	515	PHE	0	0.007	-0.028	56.597	0.000	0.000	0.000	0.000	0.000	0.000
443	A	516	VAL	0	0.030	0.019	60.202	0.001	0.001	0.000	0.000	0.000	0.000
444	A	517	PRO	0	-0.024	-0.011	62.448	0.001	0.001	0.000	0.000	0.000	0.000
445	A	518	LEU	0	-0.038	-0.004	56.465	0.001	0.001	0.000	0.000	0.000	0.000
446	A	519	THR	0	0.039	0.000	57.779	0.001	0.001	0.000	0.000	0.000	0.000
447	A	520	SER	0	-0.016	-0.007	54.925	0.001	0.001	0.000	0.000	0.000	0.000
448	A	521	LEU	0	-0.065	-0.021	52.528	0.001	0.001	0.000	0.000	0.000	0.000
449	A	522	ARG	1	0.937	0.969	47.231	-0.037	-0.037	0.000	0.000	0.000	0.000
450	A	523	VAL	0	-0.022	-0.028	45.616	0.001	0.001	0.000	0.000	0.000	0.000
451	A	524	LEU	0	0.024	0.014	48.630	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	525	ASP	-1	-0.854	-0.892	45.536	0.022	0.022	0.000	0.000	0.000	0.000
453	A	526	LEU	0	-0.014	-0.025	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	527	SER	0	0.022	-0.010	46.157	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	528	HIS	0	-0.042	-0.037	43.800	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	529	ASN	0	-0.043	-0.018	49.089	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	530	LYS	1	0.854	0.917	52.798	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	531	LEU	0	0.016	0.001	53.492	0.000	0.000	0.000	0.000	0.000	0.000
459	A	532	ASP	-1	-0.872	-0.939	55.917	0.009	0.009	0.000	0.000	0.000	0.000
460	A	533	LEU	0	-0.040	-0.018	53.583	0.001	0.001	0.000	0.000	0.000	0.000
461	A	534	TYR	0	0.024	0.005	57.891	0.000	0.000	0.000	0.000	0.000	0.000
462	A	535	HIS	0	0.022	0.001	60.974	0.000	0.000	0.000	0.000	0.000	0.000
463	A	536	GLY	0	0.024	0.009	60.243	0.000	0.000	0.000	0.000	0.000	0.000
464	A	537	ARG	1	0.896	0.943	60.274	-0.016	-0.016	0.000	0.000	0.000	0.000
465	A	538	SER	0	0.042	0.015	57.429	0.000	0.000	0.000	0.000	0.000	0.000
466	A	539	PHE	0	0.033	-0.003	54.637	0.001	0.001	0.000	0.000	0.000	0.000
467	A	540	THR	0	-0.025	0.004	57.521	0.001	0.001	0.000	0.000	0.000	0.000
468	A	541	GLU	-1	-0.799	-0.899	59.888	0.018	0.018	0.000	0.000	0.000	0.000
469	A	542	LEU	0	-0.053	-0.016	54.965	0.001	0.001	0.000	0.000	0.000	0.000
470	A	543	PRO	0	0.033	0.014	55.760	0.001	0.001	0.000	0.000	0.000	0.000
471	A	544	GLN	0	-0.036	-0.004	54.206	0.001	0.001	0.000	0.000	0.000	0.000
472	A	545	LEU	0	-0.012	0.004	50.832	0.001	0.001	0.000	0.000	0.000	0.000
473	A	546	GLU	-1	-0.912	-0.955	46.842	0.038	0.038	0.000	0.000	0.000	0.000
474	A	547	ALA	0	-0.042	-0.018	45.084	0.001	0.001	0.000	0.000	0.000	0.000
475	A	548	LEU	0	0.004	0.005	46.903	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	549	ASP	-1	-0.843	-0.900	43.896	0.023	0.023	0.000	0.000	0.000	0.000
477	A	550	LEU	0	-0.008	-0.018	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	551	SER	0	-0.002	-0.016	44.270	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	552	TYR	0	-0.008	-0.006	41.390	0.000	0.000	0.000	0.000	0.000	0.000
480	A	553	ASN	0	0.006	0.010	47.390	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	554	SER	0	0.048	0.024	48.965	0.000	0.000	0.000	0.000	0.000	0.000
482	A	555	GLN	0	0.024	0.043	51.008	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	556	PRO	0	0.042	0.011	54.225	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	557	PHE	0	-0.027	-0.032	51.871	0.000	0.000	0.000	0.000	0.000	0.000
485	A	558	SER	0	-0.016	-0.010	51.932	0.000	0.000	0.000	0.000	0.000	0.000
486	A	559	MET	0	-0.072	-0.017	54.059	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	560	GLN	0	0.036	0.016	55.813	0.001	0.001	0.000	0.000	0.000	0.000
488	A	561	GLY	0	-0.030	-0.027	58.992	0.000	0.000	0.000	0.000	0.000	0.000
489	A	562	VAL	0	-0.002	0.010	60.169	0.000	0.000	0.000	0.000	0.000	0.000
490	A	563	GLY	0	-0.009	0.000	59.320	0.000	0.000	0.000	0.000	0.000	0.000
491	A	564	HIS	1	0.884	0.945	55.963	-0.009	-0.009	0.000	0.000	0.000	0.000
492	A	565	ASN	0	0.061	0.046	57.024	0.001	0.001	0.000	0.000	0.000	0.000
493	A	566	LEU	0	0.029	-0.001	51.397	0.000	0.000	0.000	0.000	0.000	0.000
494	A	567	SER	0	-0.045	-0.043	54.581	0.001	0.001	0.000	0.000	0.000	0.000
495	A	568	PHE	0	0.049	0.015	52.548	0.001	0.001	0.000	0.000	0.000	0.000
496	A	569	VAL	0	0.002	0.012	50.478	0.001	0.001	0.000	0.000	0.000	0.000
497	A	570	ALA	0	-0.041	-0.026	53.511	0.001	0.001	0.000	0.000	0.000	0.000
498	A	571	GLN	0	-0.072	-0.033	55.393	0.001	0.001	0.000	0.000	0.000	0.000
499	A	572	LEU	0	-0.012	0.009	52.944	0.000	0.000	0.000	0.000	0.000	0.000
500	A	573	PRO	0	-0.019	0.002	53.165	0.001	0.001	0.000	0.000	0.000	0.000
501	A	574	SER	0	-0.047	-0.048	51.328	0.002	0.002	0.000	0.000	0.000	0.000
502	A	575	LEU	0	0.027	0.032	48.382	0.002	0.002	0.000	0.000	0.000	0.000
503	A	576	ARG	1	0.867	0.919	44.364	-0.037	-0.037	0.000	0.000	0.000	0.000
504	A	577	TYR	0	0.014	0.002	39.772	0.001	0.001	0.000	0.000	0.000	0.000
505	A	578	LEU	0	0.037	0.021	44.268	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	579	SER	0	0.004	0.012	42.829	0.000	0.000	0.000	0.000	0.000	0.000
507	A	580	LEU	0	0.000	-0.019	44.682	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	581	ALA	0	0.036	0.042	41.672	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	582	HIS	0	-0.005	-0.019	39.462	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	583	ASN	0	-0.045	-0.038	44.633	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	584	GLY	0	0.031	0.019	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	585	ILE	0	-0.047	-0.023	48.481	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	586	HIS	0	0.047	0.013	49.054	0.000	0.000	0.000	0.000	0.000	0.000
514	A	587	SER	0	-0.014	-0.005	51.275	0.000	0.000	0.000	0.000	0.000	0.000
515	A	588	ARG	1	0.958	0.997	54.744	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	589	VAL	0	0.045	0.036	52.561	0.000	0.000	0.000	0.000	0.000	0.000
517	A	590	SER	0	0.041	0.013	55.021	0.000	0.000	0.000	0.000	0.000	0.000
518	A	591	GLN	0	0.019	0.002	54.329	0.000	0.000	0.000	0.000	0.000	0.000
519	A	592	LYS	1	0.916	0.951	52.669	-0.016	-0.016	0.000	0.000	0.000	0.000
520	A	593	LEU	0	0.002	0.029	48.260	0.000	0.000	0.000	0.000	0.000	0.000
521	A	594	SER	0	-0.037	-0.031	50.967	0.001	0.001	0.000	0.000	0.000	0.000
522	A	595	SER	0	0.054	0.020	49.804	0.000	0.000	0.000	0.000	0.000	0.000
523	A	596	ALA	0	0.011	0.011	49.999	0.001	0.001	0.000	0.000	0.000	0.000
524	A	597	SER	0	0.000	0.009	48.888	0.002	0.002	0.000	0.000	0.000	0.000
525	A	598	LEU	0	-0.004	0.004	45.226	0.002	0.002	0.000	0.000	0.000	0.000
526	A	599	ARG	1	0.925	0.954	41.438	-0.046	-0.046	0.000	0.000	0.000	0.000
527	A	600	ALA	0	-0.005	-0.003	39.727	0.002	0.002	0.000	0.000	0.000	0.000
528	A	601	LEU	0	0.016	0.008	41.371	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	602	ASP	-1	-0.850	-0.926	39.635	0.026	0.026	0.000	0.000	0.000	0.000
530	A	603	PHE	0	-0.012	-0.028	41.234	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	604	SER	0	0.074	0.052	38.580	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	605	GLY	0	0.059	0.053	40.722	0.000	0.000	0.000	0.000	0.000	0.000
533	A	606	ASN	0	-0.072	-0.042	42.436	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	607	SER	0	0.027	0.003	44.541	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	608	LEU	0	0.012	-0.008	43.146	0.000	0.000	0.000	0.000	0.000	0.000
536	A	609	SER	0	-0.061	-0.017	44.346	0.000	0.000	0.000	0.000	0.000	0.000
537	A	610	GLN	0	0.036	0.011	46.023	0.000	0.000	0.000	0.000	0.000	0.000
538	A	611	MET	0	-0.013	0.010	49.033	0.000	0.000	0.000	0.000	0.000	0.000
539	A	612	TRP	0	-0.069	-0.061	42.671	0.001	0.001	0.000	0.000	0.000	0.000
540	A	613	ALA	0	0.010	0.019	49.147	0.000	0.000	0.000	0.000	0.000	0.000
541	A	614	GLU	-1	-0.944	-0.948	50.991	0.004	0.004	0.000	0.000	0.000	0.000
542	A	615	GLY	0	-0.026	-0.020	54.146	0.001	0.001	0.000	0.000	0.000	0.000
543	A	616	ASP	-1	-0.959	-0.992	52.789	0.011	0.011	0.000	0.000	0.000	0.000
544	A	617	LEU	0	0.029	0.027	53.901	0.001	0.001	0.000	0.000	0.000	0.000
545	A	618	TYR	0	0.012	0.003	50.756	0.001	0.001	0.000	0.000	0.000	0.000
546	A	619	LEU	0	-0.010	-0.006	49.103	0.001	0.001	0.000	0.000	0.000	0.000
547	A	620	CYS	0	-0.113	-0.056	48.749	0.002	0.002	0.000	0.000	0.000	0.000
548	A	621	PHE	0	0.018	0.021	47.565	0.001	0.001	0.000	0.000	0.000	0.000
549	A	622	PHE	0	0.117	0.044	44.937	0.001	0.001	0.000	0.000	0.000	0.000
550	A	623	LYS	1	0.895	0.970	47.370	-0.019	-0.019	0.000	0.000	0.000	0.000
551	A	624	GLY	0	-0.029	-0.019	48.556	0.001	0.001	0.000	0.000	0.000	0.000
552	A	625	LEU	0	0.010	0.014	46.052	0.001	0.001	0.000	0.000	0.000	0.000
553	A	626	ARG	1	0.933	0.958	46.308	-0.025	-0.025	0.000	0.000	0.000	0.000
554	A	627	ASN	0	-0.049	-0.035	44.929	0.003	0.003	0.000	0.000	0.000	0.000
555	A	628	LEU	0	0.002	0.022	41.797	0.002	0.002	0.000	0.000	0.000	0.000
556	A	629	VAL	0	-0.019	-0.009	37.003	0.001	0.001	0.000	0.000	0.000	0.000
557	A	630	GLN	0	-0.042	-0.026	35.606	0.004	0.004	0.000	0.000	0.000	0.000
558	A	631	LEU	0	0.022	0.016	37.593	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	632	ASP	-1	-0.818	-0.890	36.468	0.029	0.029	0.000	0.000	0.000	0.000
560	A	633	LEU	0	0.001	-0.008	37.688	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	634	SER	0	0.012	-0.004	35.137	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	635	GLU	-1	-0.921	-0.950	36.563	0.010	0.010	0.000	0.000	0.000	0.000
563	A	636	ASN	0	-0.045	-0.049	38.906	0.000	0.000	0.000	0.000	0.000	0.000
564	A	637	HIS	0	0.021	0.011	41.003	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	638	LEU	0	-0.029	-0.020	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	639	HIS	0	0.083	0.034	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	640	THR	0	-0.085	-0.047	40.151	0.000	0.000	0.000	0.000	0.000	0.000
568	A	641	LEU	0	0.041	0.021	37.348	0.001	0.001	0.000	0.000	0.000	0.000
569	A	642	LEU	0	-0.008	0.002	40.074	0.001	0.001	0.000	0.000	0.000	0.000
570	A	643	PRO	0	0.050	0.007	41.117	0.002	0.002	0.000	0.000	0.000	0.000
571	A	644	ARG	1	0.992	0.994	42.417	-0.008	-0.008	0.000	0.000	0.000	0.000
572	A	645	HIS	0	0.046	0.032	43.002	0.002	0.002	0.000	0.000	0.000	0.000
573	A	646	LEU	0	0.030	0.013	37.880	0.001	0.001	0.000	0.000	0.000	0.000
574	A	647	ASP	-1	-0.878	-0.951	41.699	0.026	0.026	0.000	0.000	0.000	0.000
575	A	648	ASN	0	-0.089	-0.045	44.174	0.002	0.002	0.000	0.000	0.000	0.000
576	A	649	LEU	0	0.038	0.013	40.277	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	650	PRO	0	-0.029	-0.009	43.116	0.001	0.001	0.000	0.000	0.000	0.000
578	A	651	LYS	1	0.936	0.966	41.786	-0.028	-0.028	0.000	0.000	0.000	0.000
579	A	652	SER	0	-0.081	-0.048	40.716	0.002	0.002	0.000	0.000	0.000	0.000
580	A	653	LEU	0	-0.027	-0.005	37.827	0.003	0.003	0.000	0.000	0.000	0.000
581	A	654	ARG	1	0.839	0.918	34.057	-0.067	-0.067	0.000	0.000	0.000	0.000
582	A	655	GLN	0	0.005	-0.005	31.482	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	656	LEU	0	0.019	0.010	33.371	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	657	ARG	1	0.843	0.920	31.837	-0.035	-0.035	0.000	0.000	0.000	0.000
585	A	658	LEU	0	-0.022	-0.018	33.164	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	659	ARG	1	0.893	0.949	27.041	-0.026	-0.026	0.000	0.000	0.000	0.000
587	A	660	ASP	-1	-0.857	-0.934	32.418	0.005	0.005	0.000	0.000	0.000	0.000
588	A	661	ASN	0	-0.072	-0.020	34.440	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	662	ASN	0	-0.011	-0.011	35.973	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	663	LEU	0	-0.006	0.001	34.695	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	664	ALA	0	0.024	0.003	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	665	PHE	0	-0.028	-0.020	34.470	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	666	PHE	0	0.045	0.011	32.597	0.002	0.002	0.000	0.000	0.000	0.000
594	A	667	ASN	0	0.039	0.039	33.850	0.001	0.001	0.000	0.000	0.000	0.000
595	A	668	TRP	0	0.098	0.053	28.948	0.006	0.006	0.000	0.000	0.000	0.000
596	A	669	SER	0	-0.008	-0.015	33.233	0.004	0.004	0.000	0.000	0.000	0.000
597	A	670	SER	0	-0.034	-0.036	35.443	0.003	0.003	0.000	0.000	0.000	0.000
598	A	671	LEU	0	0.065	0.018	31.261	0.001	0.001	0.000	0.000	0.000	0.000
599	A	672	THR	0	-0.049	-0.011	35.493	0.004	0.004	0.000	0.000	0.000	0.000
600	A	673	VAL	0	-0.017	0.013	36.990	0.002	0.002	0.000	0.000	0.000	0.000
601	A	674	LEU	0	-0.041	-0.022	36.897	0.000	0.000	0.000	0.000	0.000	0.000
602	A	675	PRO	0	0.020	0.023	36.113	0.003	0.003	0.000	0.000	0.000	0.000
603	A	676	ARG	1	0.841	0.903	35.330	-0.046	-0.046	0.000	0.000	0.000	0.000
604	A	677	LEU	0	0.038	0.031	32.549	0.004	0.004	0.000	0.000	0.000	0.000
605	A	678	GLU	-1	-0.854	-0.919	29.786	0.083	0.083	0.000	0.000	0.000	0.000
606	A	679	ALA	0	-0.046	-0.023	28.555	0.006	0.006	0.000	0.000	0.000	0.000
607	A	680	LEU	0	0.006	0.013	28.660	-0.005	-0.005	0.000	0.000	0.000	0.000
608	A	681	ASP	-1	-0.828	-0.915	28.234	0.034	0.034	0.000	0.000	0.000	0.000
609	A	682	LEU	0	0.019	-0.001	28.736	-0.003	-0.003	0.000	0.000	0.000	0.000
610	A	683	ALA	0	0.011	0.026	27.328	-0.006	-0.006	0.000	0.000	0.000	0.000
611	A	684	GLY	0	0.056	0.028	28.653	0.001	0.001	0.000	0.000	0.000	0.000
612	A	685	ASN	0	-0.059	-0.007	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	686	GLN	0	0.009	-0.013	31.743	-0.004	-0.004	0.000	0.000	0.000	0.000
614	A	687	LEU	0	0.005	-0.001	28.980	-0.002	-0.002	0.000	0.000	0.000	0.000
615	A	688	LYS	1	0.946	0.962	29.292	0.019	0.019	0.000	0.000	0.000	0.000
616	A	689	ALA	0	-0.026	0.001	27.227	-0.006	-0.006	0.000	0.000	0.000	0.000
617	A	690	LEU	0	-0.006	0.026	23.402	0.005	0.005	0.000	0.000	0.000	0.000
618	A	691	SER	0	0.013	-0.009	26.998	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	692	ASN	0	0.004	0.007	29.720	0.002	0.002	0.000	0.000	0.000	0.000
620	A	693	GLY	0	0.015	0.012	32.458	0.003	0.003	0.000	0.000	0.000	0.000
621	A	694	SER	0	0.006	0.001	27.677	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	695	LEU	0	0.016	0.016	25.497	0.000	0.000	0.000	0.000	0.000	0.000
623	A	696	PRO	0	-0.031	0.010	29.163	0.001	0.001	0.000	0.000	0.000	0.000
624	A	697	PRO	0	0.026	-0.002	31.215	0.005	0.005	0.000	0.000	0.000	0.000
625	A	698	GLY	0	0.002	0.001	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	699	ILE	0	-0.036	0.011	28.716	0.002	0.002	0.000	0.000	0.000	0.000
627	A	700	ARG	1	0.963	0.960	29.678	-0.059	-0.059	0.000	0.000	0.000	0.000
628	A	701	LEU	0	0.015	0.008	26.985	0.005	0.005	0.000	0.000	0.000	0.000
629	A	702	GLN	0	-0.028	-0.016	25.033	0.005	0.005	0.000	0.000	0.000	0.000
630	A	703	LYS	1	0.938	0.980	23.715	-0.065	-0.065	0.000	0.000	0.000	0.000
631	A	704	LEU	0	-0.003	-0.001	23.744	-0.007	-0.007	0.000	0.000	0.000	0.000
632	A	705	ASP	-1	-0.830	-0.918	23.424	0.034	0.034	0.000	0.000	0.000	0.000
633	A	706	VAL	0	0.027	0.011	23.603	-0.003	-0.003	0.000	0.000	0.000	0.000
634	A	707	SER	0	-0.012	0.007	23.051	-0.010	-0.010	0.000	0.000	0.000	0.000
635	A	708	SER	0	-0.004	-0.016	24.460	0.001	0.001	0.000	0.000	0.000	0.000
636	A	709	ASN	0	-0.056	0.002	26.323	0.002	0.002	0.000	0.000	0.000	0.000
637	A	710	SER	0	-0.017	-0.027	27.097	-0.004	-0.004	0.000	0.000	0.000	0.000
638	A	711	ILE	0	-0.031	-0.014	23.883	-0.003	-0.003	0.000	0.000	0.000	0.000
639	A	712	GLY	0	0.057	0.019	24.212	-0.007	-0.007	0.000	0.000	0.000	0.000
640	A	713	PHE	0	-0.054	-0.036	23.445	-0.009	-0.009	0.000	0.000	0.000	0.000
641	A	714	VAL	0	0.018	0.007	21.476	0.009	0.009	0.000	0.000	0.000	0.000
642	A	715	ILE	0	-0.011	-0.005	23.846	-0.006	-0.006	0.000	0.000	0.000	0.000
643	A	716	PRO	0	0.032	0.006	23.135	0.005	0.005	0.000	0.000	0.000	0.000
644	A	717	GLY	0	0.029	-0.003	22.773	0.004	0.004	0.000	0.000	0.000	0.000
645	A	718	PHE	0	-0.080	-0.038	23.752	0.008	0.008	0.000	0.000	0.000	0.000
646	A	719	PHE	0	0.045	0.005	20.734	0.005	0.005	0.000	0.000	0.000	0.000
647	A	720	VAL	0	0.017	0.011	22.727	0.007	0.007	0.000	0.000	0.000	0.000
648	A	721	ARG	1	0.919	0.949	23.756	-0.029	-0.029	0.000	0.000	0.000	0.000
649	A	722	ALA	0	-0.029	0.003	24.244	0.002	0.002	0.000	0.000	0.000	0.000
650	A	723	THR	0	-0.011	-0.020	23.929	0.010	0.010	0.000	0.000	0.000	0.000
651	A	724	ARG	1	0.936	0.950	24.119	-0.096	-0.096	0.000	0.000	0.000	0.000
652	A	725	LEU	0	-0.010	0.004	21.074	0.007	0.007	0.000	0.000	0.000	0.000
653	A	726	ILE	0	-0.041	-0.013	20.219	0.018	0.018	0.000	0.000	0.000	0.000
654	A	727	GLU	-1	-0.888	-0.958	18.904	0.123	0.123	0.000	0.000	0.000	0.000
655	A	728	LEU	0	0.000	-0.006	18.266	-0.015	-0.015	0.000	0.000	0.000	0.000
656	A	729	ASN	0	0.006	-0.004	18.504	-0.008	-0.008	0.000	0.000	0.000	0.000
657	A	730	LEU	0	0.047	-0.003	18.323	-0.004	-0.004	0.000	0.000	0.000	0.000
658	A	731	SER	0	-0.068	0.005	18.920	-0.017	-0.017	0.000	0.000	0.000	0.000
659	A	732	ALA	0	0.009	-0.008	20.167	0.007	0.007	0.000	0.000	0.000	0.000
660	A	733	ASN	0	-0.029	-0.012	22.071	0.008	0.008	0.000	0.000	0.000	0.000
661	A	734	ALA	0	-0.012	-0.021	23.255	-0.008	-0.008	0.000	0.000	0.000	0.000
662	A	735	LEU	0	-0.019	0.004	18.632	-0.004	-0.004	0.000	0.000	0.000	0.000
663	A	736	LYS	1	0.989	0.988	19.067	0.111	0.111	0.000	0.000	0.000	0.000
664	A	737	THR	0	-0.023	-0.009	15.950	-0.020	-0.020	0.000	0.000	0.000	0.000
665	A	738	VAL	0	0.038	0.004	13.247	0.021	0.021	0.000	0.000	0.000	0.000
666	A	739	ASP	-1	-0.819	-0.905	14.128	-0.103	-0.103	0.000	0.000	0.000	0.000
667	A	740	PRO	0	0.063	0.025	13.552	0.026	0.026	0.000	0.000	0.000	0.000
668	A	741	SER	0	-0.028	-0.004	15.747	0.027	0.027	0.000	0.000	0.000	0.000
669	A	742	TRP	0	0.008	0.017	17.856	0.007	0.007	0.000	0.000	0.000	0.000
670	A	743	PHE	0	-0.100	-0.056	15.603	0.013	0.013	0.000	0.000	0.000	0.000
671	A	744	GLY	0	-0.022	-0.043	19.462	-0.009	-0.009	0.000	0.000	0.000	0.000
672	A	745	SER	0	0.025	0.064	19.052	0.020	0.020	0.000	0.000	0.000	0.000
673	A	746	LEU	0	0.112	0.043	19.756	0.004	0.004	0.000	0.000	0.000	0.000
674	A	747	ALA	0	-0.007	0.014	14.304	-0.018	-0.018	0.000	0.000	0.000	0.000
675	A	748	GLY	0	0.010	-0.005	13.985	0.011	0.011	0.000	0.000	0.000	0.000
676	A	749	THR	0	0.032	0.007	15.049	0.040	0.040	0.000	0.000	0.000	0.000
677	A	750	LEU	0	-0.066	-0.015	14.934	0.012	0.012	0.000	0.000	0.000	0.000
678	A	751	LYS	1	0.940	0.959	14.814	-0.206	-0.206	0.000	0.000	0.000	0.000
679	A	752	ILE	0	0.020	0.034	14.846	0.024	0.024	0.000	0.000	0.000	0.000
680	A	753	LEU	0	0.032	0.012	12.292	-0.022	-0.022	0.000	0.000	0.000	0.000
681	A	754	ASP	-1	-0.788	-0.838	13.854	0.005	0.005	0.000	0.000	0.000	0.000
682	A	755	VAL	0	0.027	0.008	13.100	-0.006	-0.006	0.000	0.000	0.000	0.000
683	A	756	SER	0	-0.006	-0.030	15.494	-0.031	-0.031	0.000	0.000	0.000	0.000
684	A	757	ALA	0	-0.032	-0.004	16.651	0.008	0.008	0.000	0.000	0.000	0.000
685	A	758	ASN	0	0.040	0.021	17.680	0.016	0.016	0.000	0.000	0.000	0.000
686	A	759	PRO	0	0.026	0.022	17.968	-0.022	-0.022	0.000	0.000	0.000	0.000
687	A	760	LEU	0	-0.013	0.004	13.293	0.001	0.001	0.000	0.000	0.000	0.000
688	A	761	HIS	0	0.009	-0.010	16.717	-0.010	-0.010	0.000	0.000	0.000	0.000
689	A	762	CYS	0	-0.026	-0.037	12.826	-0.022	-0.022	0.000	0.000	0.000	0.000
690	A	763	ALA	0	0.020	0.005	14.301	0.010	0.010	0.000	0.000	0.000	0.000
691	A	764	CYS	0	0.070	0.053	11.004	-0.048	-0.048	0.000	0.000	0.000	0.000
692	A	765	GLY	0	-0.037	-0.009	11.553	0.056	0.056	0.000	0.000	0.000	0.000
693	A	766	ALA	0	-0.025	-0.022	13.351	0.032	0.032	0.000	0.000	0.000	0.000
694	A	767	ALA	0	0.012	0.005	13.895	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	768	PHE	0	-0.005	-0.003	9.893	0.007	0.007	0.000	0.000	0.000	0.000
696	A	769	VAL	0	-0.037	-0.004	7.308	0.006	0.006	0.000	0.000	0.000	0.000
697	A	770	ASP	-1	-0.811	-0.905	6.273	-0.728	-0.728	0.000	0.000	0.000	0.000
698	A	771	PHE	0	0.030	0.001	7.119	0.078	0.078	0.000	0.000	0.000	0.000
699	A	772	LEU	0	-0.058	-0.043	6.837	0.126	0.126	0.000	0.000	0.000	0.000
700	A	773	LEU	0	-0.045	-0.035	2.263	-0.276	-1.285	4.385	-0.724	-2.653	-0.003
701	A	774	GLU	-1	-0.942	-0.944	4.335	0.986	1.055	-0.001	-0.013	-0.055	0.000
702	A	775	ARG	1	0.821	0.910	7.012	-0.218	-0.218	0.000	0.000	0.000	0.000
703	A	776	GLN	0	0.037	0.001	2.749	-1.607	0.655	0.572	-1.083	-1.751	-0.012
704	A	777	GLU	-1	-0.988	-0.993	6.505	1.088	1.088	0.000	0.000	0.000	0.000
705	A	778	ALA	0	-0.044	-0.012	9.291	-0.117	-0.117	0.000	0.000	0.000	0.000
706	A	779	VAL	0	-0.038	-0.013	8.798	-0.083	-0.083	0.000	0.000	0.000	0.000
707	A	780	PRO	0	-0.006	0.007	9.439	0.042	0.042	0.000	0.000	0.000	0.000
708	A	781	GLY	0	-0.029	-0.019	10.918	-0.056	-0.056	0.000	0.000	0.000	0.000
709	A	782	LEU	0	0.055	0.014	4.250	-0.195	-0.100	-0.001	-0.009	-0.085	0.000
710	A	783	SER	0	-0.018	0.008	8.066	-0.020	-0.020	0.000	0.000	0.000	0.000
711	A	784	ARG	1	0.744	0.826	9.776	-0.003	-0.003	0.000	0.000	0.000	0.000
712	A	785	ARG	1	0.836	0.893	12.342	0.012	0.012	0.000	0.000	0.000	0.000
713	A	786	VAL	0	-0.027	-0.004	10.450	0.011	0.011	0.000	0.000	0.000	0.000
714	A	787	THR	0	0.012	0.012	12.143	-0.058	-0.058	0.000	0.000	0.000	0.000
715	A	789	GLY	0	0.006	0.001	15.537	0.020	0.020	0.000	0.000	0.000	0.000
716	A	790	SER	0	-0.089	-0.040	17.853	0.021	0.021	0.000	0.000	0.000	0.000
717	A	791	PRO	0	0.008	0.015	17.119	-0.022	-0.022	0.000	0.000	0.000	0.000
718	A	792	GLY	0	0.028	0.010	18.078	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)