FMO DATABASE

FMODB ID: K23N3

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	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	718
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16656653.593152
FMO2-HF: Nuclear repulsion	16374081.863023
FMO2-HF: Total energy	-282571.730128
FMO2-MP2: Total energy	-283399.365086

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.
-9.826	-4.398	7.689	-4.121	-8.994	-0.013

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 : 0.018 / q_NPA : -0.012

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	0.003	-0.005	3.787	-2.659	-0.324	-0.032	-1.069	-1.234	0.002
4	A	32	LEU	0	0.044	0.057	2.323	-0.866	-0.299	2.284	-0.701	-2.150	0.001
5	A	33	PRO	0	-0.052	-0.047	5.167	0.085	0.094	-0.001	-0.005	-0.003	0.000
6	A	34	CYS	0	-0.036	-0.012	7.542	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.784	-0.886	5.793	-0.289	-0.289	0.000	0.000	0.000	0.000
8	A	36	LEU	0	-0.011	-0.001	5.952	0.059	0.059	0.000	0.000	0.000	0.000
9	A	37	GLN	0	-0.019	-0.015	7.676	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	38	PRO	0	0.021	0.001	10.810	0.076	0.076	0.000	0.000	0.000	0.000
11	A	39	HIS	0	-0.007	-0.018	13.596	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	40	GLY	0	0.033	0.029	13.005	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	41	GLN	0	0.002	0.012	13.572	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	42	VAL	0	-0.003	-0.009	9.267	0.041	0.041	0.000	0.000	0.000	0.000
15	A	43	ASP	-1	-0.820	-0.889	10.702	-0.135	-0.135	0.000	0.000	0.000	0.000
16	A	45	ASN	0	0.033	0.057	12.529	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	46	TRP	0	-0.007	-0.014	14.470	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.056	0.036	10.431	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	48	PHE	0	-0.078	-0.043	14.634	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	49	LEU	0	0.038	0.033	12.800	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	50	LYS	1	1.002	0.983	16.886	0.184	0.184	0.000	0.000	0.000	0.000
22	A	51	SER	0	0.011	-0.005	17.501	0.015	0.015	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.016	0.013	16.174	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	53	PRO	0	-0.026	0.005	11.212	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	54	HIS	0	0.029	0.001	13.359	0.021	0.021	0.000	0.000	0.000	0.000
26	A	55	PHE	0	0.007	0.005	8.476	0.087	0.087	0.000	0.000	0.000	0.000
27	A	56	SER	0	0.040	0.016	8.311	0.097	0.097	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.031	-0.003	10.326	0.100	0.100	0.000	0.000	0.000	0.000
29	A	58	GLY	0	-0.015	-0.004	9.390	0.036	0.036	0.000	0.000	0.000	0.000
30	A	59	ALA	0	-0.008	0.018	7.962	0.284	0.284	0.000	0.000	0.000	0.000
31	A	60	PRO	0	0.037	0.022	7.873	-0.159	-0.159	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.848	0.897	10.961	-0.224	-0.224	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.040	0.028	12.956	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	63	ASN	0	-0.020	-0.017	12.087	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	64	VAL	0	-0.048	0.001	12.235	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	65	THR	0	0.005	-0.003	13.906	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	66	SER	0	-0.021	-0.007	15.645	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	67	LEU	0	0.045	0.027	13.483	0.022	0.022	0.000	0.000	0.000	0.000
39	A	68	SER	0	-0.028	-0.034	15.079	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	69	LEU	0	0.020	-0.006	14.689	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.016	-0.010	17.135	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	71	SER	0	-0.015	-0.015	18.482	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	72	ASN	0	-0.080	-0.028	15.810	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	73	ARG	1	0.894	0.943	19.388	0.156	0.156	0.000	0.000	0.000	0.000
45	A	74	ILE	0	0.028	0.031	17.609	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	75	HIS	0	-0.037	-0.037	22.039	0.008	0.008	0.000	0.000	0.000	0.000
47	A	76	HIS	1	0.842	0.899	24.060	0.069	0.069	0.000	0.000	0.000	0.000
48	A	77	LEU	0	0.044	0.034	22.161	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	78	HIS	0	-0.036	-0.036	21.616	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	79	ASP	-1	-0.794	-0.909	23.528	0.021	0.021	0.000	0.000	0.000	0.000
51	A	80	SER	0	-0.010	-0.018	21.065	0.011	0.011	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.855	-0.908	18.971	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	82	PHE	0	0.034	-0.024	17.989	0.000	0.000	0.000	0.000	0.000	0.000
54	A	83	VAL	0	0.037	0.042	19.661	0.020	0.020	0.000	0.000	0.000	0.000
55	A	84	HIS	0	-0.007	-0.007	16.514	0.015	0.015	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.041	-0.005	14.489	0.044	0.044	0.000	0.000	0.000	0.000
57	A	86	SER	0	0.025	0.007	17.457	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	87	ASN	0	-0.029	-0.016	18.133	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	88	LEU	0	-0.010	0.009	17.162	0.004	0.004	0.000	0.000	0.000	0.000
60	A	89	ARG	1	0.935	0.989	19.469	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	90	VAL	0	0.018	0.028	20.054	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	91	LEU	0	0.017	0.006	19.150	0.007	0.007	0.000	0.000	0.000	0.000
63	A	92	ASN	0	-0.011	-0.018	19.800	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	93	LEU	0	0.066	0.030	19.884	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.923	1.005	22.099	0.012	0.012	0.000	0.000	0.000	0.000
66	A	95	TRP	0	-0.002	-0.029	22.739	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	96	ASN	0	0.010	0.012	20.492	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	97	CYS	0	-0.077	-0.008	23.842	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	98	PRO	0	0.013	0.015	26.946	0.007	0.007	0.000	0.000	0.000	0.000
70	A	99	PRO	0	0.064	0.029	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.049	0.023	33.542	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.005	0.014	35.530	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.016	-0.019	32.287	0.000	0.000	0.000	0.000	0.000	0.000
74	A	103	SER	0	-0.007	0.019	30.797	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	104	PRO	0	0.015	0.003	28.471	0.002	0.002	0.000	0.000	0.000	0.000
76	A	105	MET	0	-0.009	0.004	30.565	0.002	0.002	0.000	0.000	0.000	0.000
77	A	106	HIS	1	0.805	0.893	33.242	0.051	0.051	0.000	0.000	0.000	0.000
78	A	107	PHE	0	0.028	0.009	29.576	0.001	0.001	0.000	0.000	0.000	0.000
79	A	108	PRO	0	0.016	-0.004	32.895	0.002	0.002	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.945	0.974	31.512	0.033	0.033	0.000	0.000	0.000	0.000
81	A	111	MET	0	-0.006	0.005	26.033	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	112	THR	0	-0.029	-0.003	28.468	0.003	0.003	0.000	0.000	0.000	0.000
83	A	113	ILE	0	-0.031	-0.023	27.363	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	114	GLU	-1	-0.812	-0.879	26.941	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	115	PRO	0	0.006	-0.003	29.426	0.004	0.004	0.000	0.000	0.000	0.000
86	A	116	ASN	0	-0.041	-0.031	29.186	0.005	0.005	0.000	0.000	0.000	0.000
87	A	117	THR	0	-0.028	-0.014	24.429	0.005	0.005	0.000	0.000	0.000	0.000
88	A	118	PHE	0	0.022	-0.016	23.919	0.004	0.004	0.000	0.000	0.000	0.000
89	A	119	LEU	0	0.010	0.018	26.685	0.008	0.008	0.000	0.000	0.000	0.000
90	A	120	ALA	0	-0.025	0.000	24.629	0.007	0.007	0.000	0.000	0.000	0.000
91	A	121	VAL	0	-0.049	-0.019	22.062	0.011	0.011	0.000	0.000	0.000	0.000
92	A	122	PRO	0	0.023	0.003	24.576	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	123	THR	0	-0.011	-0.020	22.497	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	124	LEU	0	-0.058	-0.016	22.688	0.003	0.003	0.000	0.000	0.000	0.000
95	A	125	GLU	-1	-0.863	-0.921	24.645	0.105	0.105	0.000	0.000	0.000	0.000
96	A	126	GLU	-1	-0.955	-0.990	24.243	0.057	0.057	0.000	0.000	0.000	0.000
97	A	127	LEU	0	0.023	0.030	24.158	0.001	0.001	0.000	0.000	0.000	0.000
98	A	128	ASN	0	-0.014	0.007	24.537	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	129	LEU	0	0.055	0.017	24.924	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	130	SER	0	-0.032	-0.030	27.337	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	131	TYR	0	-0.042	-0.045	27.370	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	132	ASN	0	-0.013	-0.029	25.380	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	133	GLY	0	0.043	0.036	29.134	0.006	0.006	0.000	0.000	0.000	0.000
104	A	134	ILE	0	-0.009	-0.001	29.925	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	135	THR	0	0.033	-0.019	32.696	0.000	0.000	0.000	0.000	0.000	0.000
106	A	136	THR	0	-0.021	-0.014	35.323	0.002	0.002	0.000	0.000	0.000	0.000
107	A	137	VAL	0	0.001	0.010	34.328	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	138	PRO	0	-0.015	0.004	30.184	0.000	0.000	0.000	0.000	0.000	0.000
109	A	139	ALA	0	0.058	0.032	32.702	0.003	0.003	0.000	0.000	0.000	0.000
110	A	140	LEU	0	-0.020	-0.024	29.460	0.000	0.000	0.000	0.000	0.000	0.000
111	A	141	PRO	0	0.051	0.032	27.493	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	142	SER	0	0.027	-0.003	30.765	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	SER	0	-0.049	-0.037	28.040	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	144	LEU	0	-0.053	-0.015	27.857	0.002	0.002	0.000	0.000	0.000	0.000
115	A	145	VAL	0	0.047	0.024	29.484	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	146	SER	0	-0.035	-0.019	28.844	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	147	LEU	0	0.063	0.034	29.158	0.001	0.001	0.000	0.000	0.000	0.000
118	A	148	SER	0	-0.040	-0.018	29.003	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	149	LEU	0	0.062	0.012	29.940	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	150	SER	0	-0.010	0.013	32.210	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	151	HIS	0	-0.014	0.010	31.957	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	152	THR	0	-0.033	-0.015	31.047	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	153	SER	0	-0.012	-0.028	33.514	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	154	ILE	0	-0.013	0.012	34.076	0.000	0.000	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.031	0.003	37.849	0.001	0.001	0.000	0.000	0.000	0.000
126	A	156	VAL	0	0.005	0.010	41.161	0.001	0.001	0.000	0.000	0.000	0.000
127	A	157	LEU	0	-0.019	-0.002	38.625	0.001	0.001	0.000	0.000	0.000	0.000
128	A	158	GLY	0	0.047	0.010	42.392	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	159	PRO	0	0.042	0.004	42.684	0.001	0.001	0.000	0.000	0.000	0.000
130	A	160	THR	0	0.014	0.014	42.464	0.002	0.002	0.000	0.000	0.000	0.000
131	A	161	HIS	0	-0.034	-0.008	38.350	0.002	0.002	0.000	0.000	0.000	0.000
132	A	162	PHE	0	-0.001	-0.008	36.513	0.001	0.001	0.000	0.000	0.000	0.000
133	A	163	THR	0	0.004	-0.007	38.945	0.002	0.002	0.000	0.000	0.000	0.000
134	A	164	GLY	0	0.029	0.019	37.837	0.002	0.002	0.000	0.000	0.000	0.000
135	A	165	LEU	0	-0.032	-0.003	33.672	0.004	0.004	0.000	0.000	0.000	0.000
136	A	166	HIS	0	0.008	-0.016	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	167	ALA	0	0.042	0.035	33.439	0.000	0.000	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.050	-0.011	33.119	0.000	0.000	0.000	0.000	0.000	0.000
139	A	169	ARG	1	0.933	0.966	34.180	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	170	PHE	0	-0.060	-0.041	32.471	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	171	LEU	0	0.039	0.026	33.766	0.001	0.001	0.000	0.000	0.000	0.000
142	A	172	TYR	0	-0.046	-0.024	31.532	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	173	MET	0	0.016	0.013	34.307	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	174	ASP	-1	-0.778	-0.852	35.761	0.001	0.001	0.000	0.000	0.000	0.000
145	A	175	GLY	0	-0.005	-0.031	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	176	ASN	0	0.026	-0.009	36.168	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	177	CYS	0	-0.045	0.017	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	178	TYR	0	-0.022	-0.027	36.526	0.001	0.001	0.000	0.000	0.000	0.000
149	A	179	TYR	0	0.003	-0.004	40.540	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	180	MET	0	-0.012	0.008	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	181	ASN	0	-0.093	-0.056	36.398	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	182	PRO	0	0.020	0.026	38.840	0.002	0.002	0.000	0.000	0.000	0.000
153	A	184	PRO	0	-0.005	-0.010	44.045	0.001	0.001	0.000	0.000	0.000	0.000
154	A	185	ARG	1	0.831	0.907	46.359	0.008	0.008	0.000	0.000	0.000	0.000
155	A	186	ALA	0	0.032	0.000	46.195	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	187	LEU	0	-0.028	-0.007	41.123	0.000	0.000	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.830	-0.889	44.348	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	189	VAL	0	-0.017	-0.020	43.462	0.001	0.001	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.007	0.016	45.944	0.000	0.000	0.000	0.000	0.000	0.000
160	A	191	PRO	0	0.033	-0.007	48.024	0.001	0.001	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.007	0.006	48.763	0.000	0.000	0.000	0.000	0.000	0.000
162	A	193	ALA	0	-0.056	-0.015	44.356	0.002	0.002	0.000	0.000	0.000	0.000
163	A	194	LEU	0	0.040	0.005	40.576	0.001	0.001	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.041	-0.010	43.572	0.002	0.002	0.000	0.000	0.000	0.000
165	A	196	GLY	0	0.005	0.002	44.158	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	LEU	0	-0.035	-0.007	38.388	0.003	0.003	0.000	0.000	0.000	0.000
167	A	198	GLY	0	0.014	0.000	41.517	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	199	ASN	0	-0.018	-0.026	37.943	0.000	0.000	0.000	0.000	0.000	0.000
169	A	200	LEU	0	-0.026	0.016	37.634	0.001	0.001	0.000	0.000	0.000	0.000
170	A	201	THR	0	-0.026	-0.018	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	202	HIS	0	0.005	0.011	36.690	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	203	LEU	0	0.065	0.035	38.191	0.000	0.000	0.000	0.000	0.000	0.000
173	A	204	SER	0	-0.077	-0.071	37.233	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	205	LEU	0	0.004	-0.006	38.773	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	206	LYS	1	0.907	0.978	39.216	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	207	TYR	0	-0.042	-0.008	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	208	ASN	0	0.021	-0.001	40.024	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	209	ASN	0	-0.020	-0.024	43.162	0.001	0.001	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.026	0.024	44.817	0.000	0.000	0.000	0.000	0.000	0.000
180	A	211	THR	0	0.056	0.004	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	212	GLU	-1	-0.877	-0.929	51.004	0.003	0.003	0.000	0.000	0.000	0.000
182	A	213	VAL	0	-0.004	0.007	48.735	0.000	0.000	0.000	0.000	0.000	0.000
183	A	214	PRO	0	0.015	0.020	45.817	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	ARG	1	0.841	0.890	49.053	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.882	0.917	50.031	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	217	LEU	0	0.068	0.043	44.999	0.001	0.001	0.000	0.000	0.000	0.000
187	A	218	PRO	0	0.044	0.016	43.253	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	PRO	0	-0.010	-0.016	46.292	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	SER	0	-0.044	-0.025	42.857	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	LEU	0	-0.052	-0.006	41.786	0.001	0.001	0.000	0.000	0.000	0.000
191	A	222	ASP	-1	-0.816	-0.895	40.747	0.029	0.029	0.000	0.000	0.000	0.000
192	A	223	THR	0	-0.058	-0.041	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	224	LEU	0	0.024	0.016	41.967	0.000	0.000	0.000	0.000	0.000	0.000
194	A	225	LEU	0	-0.060	-0.034	38.916	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	226	LEU	0	0.068	0.029	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	227	SER	0	-0.049	-0.040	43.418	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	228	TYR	0	-0.085	-0.050	43.282	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	229	ASN	0	-0.060	-0.030	44.308	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	230	HIS	0	-0.029	-0.020	47.243	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	231	ILE	0	-0.005	0.005	48.510	0.000	0.000	0.000	0.000	0.000	0.000
201	A	232	VAL	0	-0.025	-0.016	52.244	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	THR	0	-0.026	-0.035	55.483	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	LEU	0	-0.051	-0.020	52.832	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	ALA	0	0.053	0.030	56.756	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PRO	0	-0.003	0.011	56.688	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.877	-0.962	56.475	0.008	0.008	0.000	0.000	0.000	0.000
207	A	238	ASP	-1	-0.828	-0.906	53.381	0.006	0.006	0.000	0.000	0.000	0.000
208	A	239	LEU	0	-0.053	-0.021	50.370	0.001	0.001	0.000	0.000	0.000	0.000
209	A	240	ALA	0	0.072	0.050	52.928	0.001	0.001	0.000	0.000	0.000	0.000
210	A	241	ASN	0	-0.048	-0.028	52.735	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	LEU	0	0.054	0.045	48.121	0.001	0.001	0.000	0.000	0.000	0.000
212	A	243	THR	0	0.013	-0.011	50.556	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.062	-0.019	46.812	0.000	0.000	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.012	0.020	45.876	0.001	0.001	0.000	0.000	0.000	0.000
215	A	246	ARG	1	0.882	0.937	41.130	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	247	VAL	0	-0.042	-0.021	42.688	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	248	LEU	0	0.048	0.027	45.257	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	ASP	-1	-0.814	-0.890	43.308	0.001	0.001	0.000	0.000	0.000	0.000
219	A	250	VAL	0	0.053	0.020	46.023	0.000	0.000	0.000	0.000	0.000	0.000
220	A	251	GLY	0	0.048	0.043	47.570	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	252	GLY	0	-0.005	-0.021	47.441	0.000	0.000	0.000	0.000	0.000	0.000
222	A	253	ASN	0	-0.034	-0.018	48.079	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	254	CYS	0	-0.006	0.010	50.549	0.000	0.000	0.000	0.000	0.000	0.000
224	A	255	ARG	1	0.860	0.933	46.853	0.012	0.012	0.000	0.000	0.000	0.000
225	A	256	ARG	1	0.739	0.858	52.701	0.008	0.008	0.000	0.000	0.000	0.000
226	A	257	CYS	0	-0.074	-0.047	46.928	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	ASP	-1	-0.784	-0.868	52.849	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	259	HIS	1	0.860	0.942	48.901	0.010	0.010	0.000	0.000	0.000	0.000
229	A	260	ALA	0	-0.040	-0.006	48.644	0.000	0.000	0.000	0.000	0.000	0.000
230	A	261	ARG	1	1.000	0.995	39.448	0.021	0.021	0.000	0.000	0.000	0.000
231	A	262	ASN	0	-0.025	-0.012	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	PRO	0	0.023	0.004	44.155	0.001	0.001	0.000	0.000	0.000	0.000
233	A	265	ARG	1	0.979	0.995	46.864	0.015	0.015	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.812	-0.904	52.719	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	268	PRO	0	0.028	0.019	56.822	0.000	0.000	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.956	0.962	59.886	0.006	0.006	0.000	0.000	0.000	0.000
237	A	270	ASN	0	0.003	-0.002	63.121	0.000	0.000	0.000	0.000	0.000	0.000
238	A	271	PHE	0	0.005	0.032	59.012	0.001	0.001	0.000	0.000	0.000	0.000
239	A	272	PRO	0	0.043	0.016	56.691	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	273	LYS	1	0.814	0.896	58.825	0.001	0.001	0.000	0.000	0.000	0.000
241	A	274	LEU	0	0.003	0.012	55.721	0.000	0.000	0.000	0.000	0.000	0.000
242	A	275	HIS	0	0.046	0.010	59.972	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	276	PRO	0	0.053	0.032	61.155	0.001	0.001	0.000	0.000	0.000	0.000
244	A	277	ASP	-1	-0.836	-0.911	61.221	0.009	0.009	0.000	0.000	0.000	0.000
245	A	278	THR	0	-0.107	-0.068	55.664	0.001	0.001	0.000	0.000	0.000	0.000
246	A	279	PHE	0	0.037	-0.011	53.081	0.001	0.001	0.000	0.000	0.000	0.000
247	A	280	SER	0	-0.005	0.014	56.327	0.001	0.001	0.000	0.000	0.000	0.000
248	A	281	HIS	0	-0.034	-0.017	54.503	0.001	0.001	0.000	0.000	0.000	0.000
249	A	282	LEU	0	-0.033	-0.011	51.513	0.001	0.001	0.000	0.000	0.000	0.000
250	A	283	SER	0	0.037	0.008	53.603	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	ARG	1	0.876	0.929	49.299	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	285	LEU	0	0.031	0.033	48.653	0.001	0.001	0.000	0.000	0.000	0.000
253	A	286	GLU	-1	-0.914	-0.959	45.373	0.024	0.024	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.022	-0.013	46.409	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	LEU	0	0.026	0.023	47.487	0.000	0.000	0.000	0.000	0.000	0.000
256	A	289	VAL	0	-0.043	-0.029	45.010	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	290	LEU	0	0.039	0.013	48.399	0.000	0.000	0.000	0.000	0.000	0.000
258	A	291	LYS	1	0.897	0.975	44.426	0.004	0.004	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.765	-0.887	49.116	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	293	SER	0	-0.018	-0.016	51.369	0.000	0.000	0.000	0.000	0.000	0.000
261	A	294	SER	0	-0.044	-0.043	53.862	0.000	0.000	0.000	0.000	0.000	0.000
262	A	295	LEU	0	0.001	0.014	55.754	0.000	0.000	0.000	0.000	0.000	0.000
263	A	296	TYR	0	0.057	0.015	58.718	0.000	0.000	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.821	0.900	61.548	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	298	LEU	0	-0.010	0.004	57.115	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	GLU	-1	-0.836	-0.919	61.065	0.003	0.003	0.000	0.000	0.000	0.000
267	A	300	LYS	1	0.922	0.954	61.676	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	301	ASP	-1	-0.862	-0.935	61.915	0.007	0.007	0.000	0.000	0.000	0.000
269	A	302	TRP	0	-0.025	0.007	57.988	0.000	0.000	0.000	0.000	0.000	0.000
270	A	303	PHE	0	0.031	-0.013	55.002	0.001	0.001	0.000	0.000	0.000	0.000
271	A	304	ARG	1	0.814	0.897	58.821	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	305	GLY	0	0.084	0.038	59.677	0.000	0.000	0.000	0.000	0.000	0.000
273	A	306	LEU	0	-0.054	-0.003	54.089	0.001	0.001	0.000	0.000	0.000	0.000
274	A	307	GLY	0	0.005	-0.006	55.949	0.000	0.000	0.000	0.000	0.000	0.000
275	A	308	ARG	1	0.937	0.973	50.663	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	309	LEU	0	0.024	0.035	50.912	0.001	0.001	0.000	0.000	0.000	0.000
277	A	310	GLN	0	-0.016	-0.003	47.838	0.000	0.000	0.000	0.000	0.000	0.000
278	A	311	VAL	0	-0.022	-0.011	45.472	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	312	LEU	0	0.040	0.026	48.771	0.000	0.000	0.000	0.000	0.000	0.000
280	A	313	ASP	-1	-0.816	-0.899	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	314	LEU	0	0.038	0.014	49.610	0.000	0.000	0.000	0.000	0.000	0.000
282	A	315	SER	0	-0.050	-0.035	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	316	GLU	-1	-0.874	-0.942	47.883	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	317	ASN	0	-0.037	-0.011	52.349	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	318	PHE	0	-0.037	-0.032	55.610	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	319	LEU	0	0.000	-0.007	56.610	0.000	0.000	0.000	0.000	0.000	0.000
287	A	320	TYR	0	0.010	0.007	59.966	0.000	0.000	0.000	0.000	0.000	0.000
288	A	321	ASP	-1	-0.805	-0.912	61.555	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	322	TYR	0	-0.043	-0.004	61.048	0.001	0.001	0.000	0.000	0.000	0.000
290	A	323	ILE	0	0.034	0.005	59.124	0.001	0.001	0.000	0.000	0.000	0.000
291	A	324	THR	0	-0.016	-0.002	62.577	0.000	0.000	0.000	0.000	0.000	0.000
292	A	325	LYS	1	0.922	0.949	65.782	0.001	0.001	0.000	0.000	0.000	0.000
293	A	326	THR	0	-0.026	0.010	62.456	0.001	0.001	0.000	0.000	0.000	0.000
294	A	327	THR	0	0.052	0.028	65.938	0.000	0.000	0.000	0.000	0.000	0.000
295	A	328	ILE	0	-0.034	-0.033	60.746	0.001	0.001	0.000	0.000	0.000	0.000
296	A	329	PHE	0	0.027	0.006	57.698	0.000	0.000	0.000	0.000	0.000	0.000
297	A	330	ASN	0	0.012	0.014	61.520	0.000	0.000	0.000	0.000	0.000	0.000
298	A	331	ASP	-1	-0.820	-0.905	62.176	0.010	0.010	0.000	0.000	0.000	0.000
299	A	332	LEU	0	-0.009	0.014	56.801	0.000	0.000	0.000	0.000	0.000	0.000
300	A	333	THR	0	0.004	-0.002	57.813	0.000	0.000	0.000	0.000	0.000	0.000
301	A	334	GLN	0	-0.024	-0.009	53.981	0.001	0.001	0.000	0.000	0.000	0.000
302	A	335	LEU	0	-0.030	0.006	52.403	0.001	0.001	0.000	0.000	0.000	0.000
303	A	336	ARG	1	0.835	0.902	48.400	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	337	ARG	1	0.912	0.953	43.774	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	338	LEU	0	0.055	0.036	49.635	0.000	0.000	0.000	0.000	0.000	0.000
306	A	339	ASN	0	0.010	0.024	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	340	LEU	0	0.057	0.016	50.670	0.000	0.000	0.000	0.000	0.000	0.000
308	A	341	SER	0	-0.043	-0.024	49.494	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	342	PHE	0	0.017	-0.020	48.016	0.000	0.000	0.000	0.000	0.000	0.000
310	A	343	ASN	0	-0.051	-0.005	53.187	0.000	0.000	0.000	0.000	0.000	0.000
311	A	344	TYR	0	0.014	-0.003	53.861	0.000	0.000	0.000	0.000	0.000	0.000
312	A	345	HIS	0	0.065	0.025	58.239	0.000	0.000	0.000	0.000	0.000	0.000
313	A	346	LYS	1	0.848	0.926	58.203	0.009	0.009	0.000	0.000	0.000	0.000
314	A	347	LYS	1	0.947	0.972	60.188	0.011	0.011	0.000	0.000	0.000	0.000
315	A	348	VAL	0	0.005	0.017	62.606	0.000	0.000	0.000	0.000	0.000	0.000
316	A	349	SER	0	0.049	0.036	61.232	0.000	0.000	0.000	0.000	0.000	0.000
317	A	350	PHE	0	-0.002	0.005	61.676	0.000	0.000	0.000	0.000	0.000	0.000
318	A	351	ALA	0	-0.014	-0.011	64.707	0.000	0.000	0.000	0.000	0.000	0.000
319	A	352	HIS	0	0.033	0.004	66.232	0.000	0.000	0.000	0.000	0.000	0.000
320	A	353	LEU	0	0.023	0.007	61.430	0.000	0.000	0.000	0.000	0.000	0.000
321	A	354	HIS	0	0.023	0.009	64.681	0.000	0.000	0.000	0.000	0.000	0.000
322	A	355	LEU	0	0.013	0.010	59.954	0.000	0.000	0.000	0.000	0.000	0.000
323	A	356	ALA	0	0.066	0.036	64.162	0.000	0.000	0.000	0.000	0.000	0.000
324	A	357	SER	0	0.028	0.000	64.980	0.000	0.000	0.000	0.000	0.000	0.000
325	A	358	SER	0	-0.076	-0.050	64.577	0.000	0.000	0.000	0.000	0.000	0.000
326	A	359	PHE	0	0.011	-0.010	57.844	0.001	0.001	0.000	0.000	0.000	0.000
327	A	360	GLY	0	0.002	-0.001	61.092	0.000	0.000	0.000	0.000	0.000	0.000
328	A	361	SER	0	-0.075	-0.038	61.952	0.000	0.000	0.000	0.000	0.000	0.000
329	A	362	LEU	0	0.029	0.025	57.368	0.000	0.000	0.000	0.000	0.000	0.000
330	A	363	VAL	0	0.058	0.022	58.298	0.000	0.000	0.000	0.000	0.000	0.000
331	A	364	SER	0	-0.029	-0.019	53.888	0.001	0.001	0.000	0.000	0.000	0.000
332	A	365	LEU	0	-0.014	0.007	53.136	0.001	0.001	0.000	0.000	0.000	0.000
333	A	366	GLU	-1	-0.822	-0.902	48.177	0.016	0.016	0.000	0.000	0.000	0.000
334	A	367	LYS	1	0.875	0.939	44.940	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	368	LEU	0	0.029	0.017	50.090	0.000	0.000	0.000	0.000	0.000	0.000
336	A	369	ASP	-1	-0.857	-0.926	47.675	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	370	MET	0	0.000	0.006	51.104	0.000	0.000	0.000	0.000	0.000	0.000
338	A	371	HIS	1	0.901	0.967	47.314	0.006	0.006	0.000	0.000	0.000	0.000
339	A	372	GLY	0	0.044	0.016	52.369	0.000	0.000	0.000	0.000	0.000	0.000
340	A	373	ILE	0	-0.057	-0.029	53.547	0.000	0.000	0.000	0.000	0.000	0.000
341	A	374	PHE	0	-0.038	-0.024	54.317	0.000	0.000	0.000	0.000	0.000	0.000
342	A	375	PHE	0	-0.008	-0.010	58.110	0.000	0.000	0.000	0.000	0.000	0.000
343	A	376	ARG	1	0.926	0.964	60.820	0.007	0.007	0.000	0.000	0.000	0.000
344	A	377	SER	0	-0.016	0.008	63.195	0.000	0.000	0.000	0.000	0.000	0.000
345	A	378	LEU	0	0.009	0.010	59.007	0.000	0.000	0.000	0.000	0.000	0.000
346	A	379	THR	0	0.016	-0.008	63.073	0.000	0.000	0.000	0.000	0.000	0.000
347	A	380	ASN	0	-0.002	-0.021	64.763	0.001	0.001	0.000	0.000	0.000	0.000
348	A	381	ILE	0	0.022	0.012	66.715	0.001	0.001	0.000	0.000	0.000	0.000
349	A	382	THR	0	0.013	0.008	61.868	0.000	0.000	0.000	0.000	0.000	0.000
350	A	383	LEU	0	0.010	0.001	59.157	0.000	0.000	0.000	0.000	0.000	0.000
351	A	384	GLN	0	0.048	0.038	62.693	0.001	0.001	0.000	0.000	0.000	0.000
352	A	385	SER	0	-0.037	-0.032	63.265	0.001	0.001	0.000	0.000	0.000	0.000
353	A	386	LEU	0	-0.008	-0.013	57.818	0.001	0.001	0.000	0.000	0.000	0.000
354	A	387	THR	0	-0.038	-0.018	60.448	0.000	0.000	0.000	0.000	0.000	0.000
355	A	388	ARG	1	0.970	0.985	62.320	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	389	LEU	0	-0.055	-0.004	58.203	0.001	0.001	0.000	0.000	0.000	0.000
357	A	390	PRO	0	0.049	0.025	57.990	0.000	0.000	0.000	0.000	0.000	0.000
358	A	391	LYS	1	0.828	0.922	51.119	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	392	LEU	0	-0.009	0.008	52.752	0.000	0.000	0.000	0.000	0.000	0.000
360	A	393	GLN	0	-0.010	-0.005	48.578	0.000	0.000	0.000	0.000	0.000	0.000
361	A	394	SER	0	-0.039	-0.012	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	395	LEU	0	0.014	0.007	50.175	0.000	0.000	0.000	0.000	0.000	0.000
363	A	396	HIS	0	-0.002	-0.009	46.309	0.001	0.001	0.000	0.000	0.000	0.000
364	A	397	LEU	0	0.006	-0.002	51.009	0.000	0.000	0.000	0.000	0.000	0.000
365	A	398	GLN	0	0.108	0.071	47.066	0.000	0.000	0.000	0.000	0.000	0.000
366	A	399	LEU	0	-0.001	-0.007	48.086	0.001	0.001	0.000	0.000	0.000	0.000
367	A	400	ASN	0	-0.017	-0.028	52.621	0.000	0.000	0.000	0.000	0.000	0.000
368	A	401	PHE	0	-0.006	-0.002	54.979	0.000	0.000	0.000	0.000	0.000	0.000
369	A	402	ILE	0	-0.005	0.011	57.323	0.000	0.000	0.000	0.000	0.000	0.000
370	A	403	ASN	0	0.015	-0.010	59.631	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	404	GLN	0	0.025	0.016	62.443	0.000	0.000	0.000	0.000	0.000	0.000
372	A	405	ALA	0	0.053	0.018	60.289	0.000	0.000	0.000	0.000	0.000	0.000
373	A	406	GLN	0	0.026	0.020	62.266	0.000	0.000	0.000	0.000	0.000	0.000
374	A	407	LEU	0	0.049	0.016	58.225	0.001	0.001	0.000	0.000	0.000	0.000
375	A	408	SER	0	0.032	0.021	60.820	0.001	0.001	0.000	0.000	0.000	0.000
376	A	409	ILE	0	-0.045	-0.016	61.321	0.001	0.001	0.000	0.000	0.000	0.000
377	A	410	PHE	0	0.021	-0.001	57.576	0.001	0.001	0.000	0.000	0.000	0.000
378	A	411	GLY	0	-0.014	0.001	59.086	0.001	0.001	0.000	0.000	0.000	0.000
379	A	412	ALA	0	-0.062	-0.028	61.117	0.001	0.001	0.000	0.000	0.000	0.000
380	A	413	PHE	0	-0.028	-0.006	57.798	0.001	0.001	0.000	0.000	0.000	0.000
381	A	414	PRO	0	0.011	0.010	58.567	0.000	0.000	0.000	0.000	0.000	0.000
382	A	415	SER	0	-0.024	-0.041	53.735	0.001	0.001	0.000	0.000	0.000	0.000
383	A	416	LEU	0	-0.050	0.000	52.925	0.000	0.000	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.001	-0.012	47.757	0.000	0.000	0.000	0.000	0.000	0.000
385	A	418	PHE	0	-0.012	0.000	46.070	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	419	VAL	0	0.029	0.022	49.630	0.000	0.000	0.000	0.000	0.000	0.000
387	A	420	ASP	-1	-0.821	-0.887	47.538	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	421	LEU	0	-0.007	-0.022	50.658	0.000	0.000	0.000	0.000	0.000	0.000
389	A	422	SER	0	-0.001	-0.003	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	423	ASP	-1	-0.839	-0.945	47.994	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	424	ASN	0	-0.110	-0.049	51.518	0.001	0.001	0.000	0.000	0.000	0.000
392	A	425	ARG	1	0.867	0.931	55.245	0.010	0.010	0.000	0.000	0.000	0.000
393	A	426	ILE	0	-0.011	-0.008	56.651	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	SER	0	0.031	0.018	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	468	SER	0	0.052	0.020	40.116	0.001	0.001	0.000	0.000	0.000	0.000
396	A	469	CYS	0	-0.012	-0.026	41.166	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	470	ASN	0	0.026	0.038	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	471	LEU	0	-0.006	-0.005	42.074	0.001	0.001	0.000	0.000	0.000	0.000
399	A	472	ASN	0	-0.047	-0.019	45.137	0.000	0.000	0.000	0.000	0.000	0.000
400	A	473	PHE	0	0.018	0.010	48.265	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	474	THR	0	-0.008	-0.006	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	475	LEU	0	-0.011	-0.002	49.987	0.000	0.000	0.000	0.000	0.000	0.000
403	A	476	ASP	-1	-0.818	-0.898	46.881	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	477	LEU	0	0.024	-0.008	50.235	0.000	0.000	0.000	0.000	0.000	0.000
405	A	478	SER	0	-0.041	-0.028	48.225	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	479	ARG	1	0.863	0.928	44.626	0.020	0.020	0.000	0.000	0.000	0.000
407	A	480	ASN	0	-0.063	-0.020	51.295	0.001	0.001	0.000	0.000	0.000	0.000
408	A	481	ASN	0	-0.005	-0.001	55.054	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	482	LEU	0	0.008	0.006	56.488	0.000	0.000	0.000	0.000	0.000	0.000
410	A	483	VAL	0	0.050	0.019	58.206	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	484	THR	0	-0.017	-0.019	60.804	0.000	0.000	0.000	0.000	0.000	0.000
412	A	485	ILE	0	-0.019	-0.001	57.519	0.000	0.000	0.000	0.000	0.000	0.000
413	A	486	GLN	0	-0.024	-0.020	61.440	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	487	GLN	0	0.081	0.032	63.292	0.001	0.001	0.000	0.000	0.000	0.000
415	A	488	GLU	-1	-0.849	-0.937	64.352	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	489	MET	0	-0.048	-0.006	59.781	0.000	0.000	0.000	0.000	0.000	0.000
417	A	490	PHE	0	0.016	0.000	57.827	0.000	0.000	0.000	0.000	0.000	0.000
418	A	491	THR	0	0.019	0.012	61.809	0.001	0.001	0.000	0.000	0.000	0.000
419	A	492	ARG	1	0.910	0.943	63.521	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	493	LEU	0	0.013	0.009	57.959	0.001	0.001	0.000	0.000	0.000	0.000
421	A	494	SER	0	0.053	0.041	58.469	0.000	0.000	0.000	0.000	0.000	0.000
422	A	495	ARG	1	0.873	0.948	54.149	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	496	LEU	0	-0.042	-0.020	52.985	0.001	0.001	0.000	0.000	0.000	0.000
424	A	497	GLN	0	0.055	0.024	50.260	0.000	0.000	0.000	0.000	0.000	0.000
425	A	498	CYS	0	-0.065	-0.018	46.253	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	499	LEU	0	0.027	0.017	49.771	0.000	0.000	0.000	0.000	0.000	0.000
427	A	500	ARG	1	0.900	0.950	42.671	0.009	0.009	0.000	0.000	0.000	0.000
428	A	501	LEU	0	0.002	-0.008	49.512	0.001	0.001	0.000	0.000	0.000	0.000
429	A	502	SER	0	0.010	0.011	46.850	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	503	HIS	0	0.003	-0.002	44.716	0.002	0.002	0.000	0.000	0.000	0.000
431	A	504	ASN	0	-0.041	-0.007	50.247	0.001	0.001	0.000	0.000	0.000	0.000
432	A	505	SER	0	-0.025	-0.015	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	506	ILE	0	-0.051	-0.018	54.957	0.000	0.000	0.000	0.000	0.000	0.000
434	A	507	SER	0	0.019	0.004	57.020	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	508	GLN	0	-0.021	-0.009	59.717	0.000	0.000	0.000	0.000	0.000	0.000
436	A	509	ALA	0	0.033	0.025	60.128	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	510	VAL	0	-0.033	-0.002	57.100	0.001	0.001	0.000	0.000	0.000	0.000
438	A	511	ASN	0	0.023	-0.002	60.598	0.000	0.000	0.000	0.000	0.000	0.000
439	A	512	GLY	0	0.004	0.010	61.429	0.000	0.000	0.000	0.000	0.000	0.000
440	A	513	SER	0	-0.039	-0.015	62.408	0.001	0.001	0.000	0.000	0.000	0.000
441	A	514	GLN	0	-0.002	-0.005	60.311	0.000	0.000	0.000	0.000	0.000	0.000
442	A	515	PHE	0	0.013	-0.027	56.677	0.000	0.000	0.000	0.000	0.000	0.000
443	A	516	VAL	0	0.041	0.024	60.162	0.001	0.001	0.000	0.000	0.000	0.000
444	A	517	PRO	0	-0.019	-0.007	62.356	0.001	0.001	0.000	0.000	0.000	0.000
445	A	518	LEU	0	-0.039	-0.003	56.303	0.001	0.001	0.000	0.000	0.000	0.000
446	A	519	THR	0	0.061	0.011	57.738	0.000	0.000	0.000	0.000	0.000	0.000
447	A	520	SER	0	-0.057	-0.036	54.910	0.001	0.001	0.000	0.000	0.000	0.000
448	A	521	LEU	0	-0.058	-0.019	52.521	0.000	0.000	0.000	0.000	0.000	0.000
449	A	522	ARG	1	0.871	0.928	46.854	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	523	VAL	0	-0.025	-0.035	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	524	LEU	0	0.027	0.017	48.589	0.001	0.001	0.000	0.000	0.000	0.000
452	A	525	ASP	-1	-0.821	-0.888	45.931	-0.016	-0.016	0.000	0.000	0.000	0.000
453	A	526	LEU	0	0.000	-0.016	48.285	0.001	0.001	0.000	0.000	0.000	0.000
454	A	527	SER	0	0.032	0.021	46.098	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	528	HIS	0	-0.017	-0.019	43.719	0.001	0.001	0.000	0.000	0.000	0.000
456	A	529	ASN	0	-0.047	-0.020	49.048	0.002	0.002	0.000	0.000	0.000	0.000
457	A	530	LYS	1	0.865	0.924	52.760	0.019	0.019	0.000	0.000	0.000	0.000
458	A	531	LEU	0	0.027	0.009	53.310	0.001	0.001	0.000	0.000	0.000	0.000
459	A	532	ASP	-1	-0.852	-0.935	55.889	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	533	LEU	0	-0.042	-0.016	53.582	0.001	0.001	0.000	0.000	0.000	0.000
461	A	534	TYR	0	0.022	0.005	57.722	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	535	HIS	0	0.030	0.006	60.728	0.000	0.000	0.000	0.000	0.000	0.000
463	A	536	GLY	0	0.032	0.012	59.892	0.000	0.000	0.000	0.000	0.000	0.000
464	A	537	ARG	1	0.844	0.905	59.926	0.006	0.006	0.000	0.000	0.000	0.000
465	A	538	SER	0	0.032	0.002	57.307	0.000	0.000	0.000	0.000	0.000	0.000
466	A	539	PHE	0	0.031	-0.006	54.610	0.000	0.000	0.000	0.000	0.000	0.000
467	A	540	THR	0	-0.002	0.016	57.384	0.001	0.001	0.000	0.000	0.000	0.000
468	A	541	GLU	-1	-0.799	-0.896	59.714	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	542	LEU	0	-0.051	-0.012	54.973	0.001	0.001	0.000	0.000	0.000	0.000
470	A	543	PRO	0	0.031	0.013	55.621	0.000	0.000	0.000	0.000	0.000	0.000
471	A	544	GLN	0	-0.033	-0.007	54.207	0.000	0.000	0.000	0.000	0.000	0.000
472	A	545	LEU	0	-0.015	0.008	50.786	0.000	0.000	0.000	0.000	0.000	0.000
473	A	546	GLU	-1	-0.861	-0.915	46.878	0.002	0.002	0.000	0.000	0.000	0.000
474	A	547	ALA	0	-0.038	-0.014	45.091	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	548	LEU	0	0.010	0.007	46.834	0.001	0.001	0.000	0.000	0.000	0.000
476	A	549	ASP	-1	-0.816	-0.907	43.432	-0.022	-0.022	0.000	0.000	0.000	0.000
477	A	550	LEU	0	-0.004	-0.013	46.672	0.001	0.001	0.000	0.000	0.000	0.000
478	A	551	SER	0	0.010	0.008	44.286	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	552	TYR	0	-0.016	-0.015	41.267	0.002	0.002	0.000	0.000	0.000	0.000
480	A	553	ASN	0	-0.013	-0.008	47.368	0.002	0.002	0.000	0.000	0.000	0.000
481	A	554	SER	0	0.054	0.026	48.934	0.001	0.001	0.000	0.000	0.000	0.000
482	A	555	GLN	0	0.023	0.038	50.984	0.000	0.000	0.000	0.000	0.000	0.000
483	A	556	PRO	0	0.030	0.006	54.354	0.000	0.000	0.000	0.000	0.000	0.000
484	A	557	PHE	0	-0.023	-0.020	51.731	0.000	0.000	0.000	0.000	0.000	0.000
485	A	558	SER	0	-0.006	-0.003	51.799	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	559	MET	0	-0.076	-0.021	53.897	0.000	0.000	0.000	0.000	0.000	0.000
487	A	560	GLN	0	0.042	0.014	55.873	0.001	0.001	0.000	0.000	0.000	0.000
488	A	561	GLY	0	-0.028	-0.022	58.725	0.001	0.001	0.000	0.000	0.000	0.000
489	A	562	VAL	0	-0.009	0.007	59.974	0.001	0.001	0.000	0.000	0.000	0.000
490	A	563	GLY	0	-0.001	0.006	58.985	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	564	HIS	1	0.874	0.929	55.677	0.020	0.020	0.000	0.000	0.000	0.000
492	A	565	ASN	0	0.045	0.057	56.607	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	566	LEU	0	0.039	0.006	50.935	0.000	0.000	0.000	0.000	0.000	0.000
494	A	567	SER	0	-0.048	-0.054	54.135	0.001	0.001	0.000	0.000	0.000	0.000
495	A	568	PHE	0	0.042	0.009	52.591	0.001	0.001	0.000	0.000	0.000	0.000
496	A	569	VAL	0	0.007	0.011	49.940	0.001	0.001	0.000	0.000	0.000	0.000
497	A	570	ALA	0	-0.032	-0.020	53.115	0.001	0.001	0.000	0.000	0.000	0.000
498	A	571	GLN	0	-0.072	-0.024	54.889	0.002	0.002	0.000	0.000	0.000	0.000
499	A	572	LEU	0	0.000	0.017	52.788	0.001	0.001	0.000	0.000	0.000	0.000
500	A	573	PRO	0	-0.011	0.001	52.795	0.000	0.000	0.000	0.000	0.000	0.000
501	A	574	SER	0	-0.051	-0.048	51.058	0.001	0.001	0.000	0.000	0.000	0.000
502	A	575	LEU	0	0.034	0.036	48.053	0.000	0.000	0.000	0.000	0.000	0.000
503	A	576	ARG	1	0.860	0.927	44.074	0.000	0.000	0.000	0.000	0.000	0.000
504	A	577	TYR	0	-0.022	-0.016	39.943	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	578	LEU	0	0.033	0.019	44.017	0.001	0.001	0.000	0.000	0.000	0.000
506	A	579	SER	0	0.016	0.021	42.451	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	580	LEU	0	-0.023	-0.026	44.528	0.001	0.001	0.000	0.000	0.000	0.000
508	A	581	ALA	0	0.036	0.034	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	582	HIS	0	-0.041	-0.031	39.313	0.003	0.003	0.000	0.000	0.000	0.000
510	A	583	ASN	0	-0.038	-0.030	44.554	0.001	0.001	0.000	0.000	0.000	0.000
511	A	584	GLY	0	0.035	0.024	46.915	0.001	0.001	0.000	0.000	0.000	0.000
512	A	585	ILE	0	-0.049	-0.031	48.338	0.001	0.001	0.000	0.000	0.000	0.000
513	A	586	HIS	0	0.057	0.038	48.650	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	587	SER	0	-0.012	-0.023	50.835	0.000	0.000	0.000	0.000	0.000	0.000
515	A	588	ARG	1	0.941	0.990	54.245	0.023	0.023	0.000	0.000	0.000	0.000
516	A	589	VAL	0	0.058	0.042	51.981	0.001	0.001	0.000	0.000	0.000	0.000
517	A	590	SER	0	0.047	0.023	54.559	0.000	0.000	0.000	0.000	0.000	0.000
518	A	591	GLN	0	0.012	0.001	53.772	0.000	0.000	0.000	0.000	0.000	0.000
519	A	592	LYS	1	0.903	0.948	52.130	0.015	0.015	0.000	0.000	0.000	0.000
520	A	593	LEU	0	0.007	0.030	47.808	0.001	0.001	0.000	0.000	0.000	0.000
521	A	594	SER	0	-0.039	-0.033	50.424	0.000	0.000	0.000	0.000	0.000	0.000
522	A	595	SER	0	0.061	0.021	49.127	0.001	0.001	0.000	0.000	0.000	0.000
523	A	596	ALA	0	0.002	0.006	49.463	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	597	SER	0	-0.021	-0.011	48.393	0.001	0.001	0.000	0.000	0.000	0.000
525	A	598	LEU	0	0.003	0.003	44.777	0.001	0.001	0.000	0.000	0.000	0.000
526	A	599	ARG	1	0.933	0.961	40.974	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	600	ALA	0	-0.006	-0.003	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	601	LEU	0	0.011	0.005	40.917	0.001	0.001	0.000	0.000	0.000	0.000
529	A	602	ASP	-1	-0.825	-0.891	39.708	-0.034	-0.034	0.000	0.000	0.000	0.000
530	A	603	PHE	0	0.000	-0.030	40.855	0.002	0.002	0.000	0.000	0.000	0.000
531	A	604	SER	0	0.047	0.018	38.407	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	605	GLY	0	0.053	0.048	40.447	0.003	0.003	0.000	0.000	0.000	0.000
533	A	606	ASN	0	-0.068	-0.040	42.228	0.003	0.003	0.000	0.000	0.000	0.000
534	A	607	SER	0	0.028	0.005	44.174	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	608	LEU	0	0.024	0.000	42.494	0.001	0.001	0.000	0.000	0.000	0.000
536	A	609	SER	0	-0.078	-0.031	43.768	0.001	0.001	0.000	0.000	0.000	0.000
537	A	610	GLN	0	0.021	0.002	45.493	0.000	0.000	0.000	0.000	0.000	0.000
538	A	611	MET	0	-0.009	0.009	48.512	0.001	0.001	0.000	0.000	0.000	0.000
539	A	612	TRP	0	-0.070	-0.062	42.001	0.001	0.001	0.000	0.000	0.000	0.000
540	A	613	ALA	0	0.013	0.021	48.635	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	614	GLU	-1	-0.953	-0.954	50.490	-0.025	-0.025	0.000	0.000	0.000	0.000
542	A	615	GLY	0	-0.016	-0.014	53.663	0.002	0.002	0.000	0.000	0.000	0.000
543	A	616	ASP	-1	-0.953	-0.988	52.299	-0.023	-0.023	0.000	0.000	0.000	0.000
544	A	617	LEU	0	0.011	0.020	53.414	0.001	0.001	0.000	0.000	0.000	0.000
545	A	618	TYR	0	0.007	-0.014	50.279	0.001	0.001	0.000	0.000	0.000	0.000
546	A	619	LEU	0	-0.017	-0.006	48.398	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	620	CYS	0	-0.090	-0.047	48.250	0.000	0.000	0.000	0.000	0.000	0.000
548	A	621	PHE	0	0.015	0.017	46.974	0.002	0.002	0.000	0.000	0.000	0.000
549	A	622	PHE	0	0.118	0.042	44.253	0.001	0.001	0.000	0.000	0.000	0.000
550	A	623	LYS	1	0.879	0.957	46.835	0.020	0.020	0.000	0.000	0.000	0.000
551	A	624	GLY	0	-0.021	-0.023	48.045	0.001	0.001	0.000	0.000	0.000	0.000
552	A	625	LEU	0	0.007	0.017	45.702	0.002	0.002	0.000	0.000	0.000	0.000
553	A	626	ARG	1	0.901	0.948	45.785	0.010	0.010	0.000	0.000	0.000	0.000
554	A	627	ASN	0	-0.045	-0.033	44.418	0.000	0.000	0.000	0.000	0.000	0.000
555	A	628	LEU	0	0.013	0.029	41.216	0.001	0.001	0.000	0.000	0.000	0.000
556	A	629	VAL	0	-0.025	-0.002	36.463	0.000	0.000	0.000	0.000	0.000	0.000
557	A	630	GLN	0	-0.040	-0.029	34.621	0.001	0.001	0.000	0.000	0.000	0.000
558	A	631	LEU	0	0.017	0.015	37.039	0.002	0.002	0.000	0.000	0.000	0.000
559	A	632	ASP	-1	-0.790	-0.855	35.668	-0.046	-0.046	0.000	0.000	0.000	0.000
560	A	633	LEU	0	-0.002	-0.005	37.156	0.002	0.002	0.000	0.000	0.000	0.000
561	A	634	SER	0	0.018	-0.017	34.777	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	635	GLU	-1	-0.871	-0.927	36.620	-0.045	-0.045	0.000	0.000	0.000	0.000
563	A	636	ASN	0	-0.049	-0.048	38.579	0.006	0.006	0.000	0.000	0.000	0.000
564	A	637	HIS	0	0.030	0.012	40.581	0.000	0.000	0.000	0.000	0.000	0.000
565	A	638	LEU	0	-0.019	-0.009	39.066	0.001	0.001	0.000	0.000	0.000	0.000
566	A	639	HIS	0	0.074	0.031	38.987	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	640	THR	0	-0.070	-0.041	39.682	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	641	LEU	0	0.029	0.014	36.821	0.002	0.002	0.000	0.000	0.000	0.000
569	A	642	LEU	0	-0.013	0.004	39.622	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	643	PRO	0	0.054	0.008	40.606	0.001	0.001	0.000	0.000	0.000	0.000
571	A	644	ARG	1	0.989	0.994	41.989	0.032	0.032	0.000	0.000	0.000	0.000
572	A	645	HIS	0	0.057	0.045	42.550	0.001	0.001	0.000	0.000	0.000	0.000
573	A	646	LEU	0	0.030	0.015	37.410	0.002	0.002	0.000	0.000	0.000	0.000
574	A	647	ASP	-1	-0.839	-0.925	41.228	-0.021	-0.021	0.000	0.000	0.000	0.000
575	A	648	ASN	0	-0.062	-0.034	43.724	0.005	0.005	0.000	0.000	0.000	0.000
576	A	649	LEU	0	0.040	0.021	39.639	0.001	0.001	0.000	0.000	0.000	0.000
577	A	650	PRO	0	-0.020	-0.005	42.630	0.001	0.001	0.000	0.000	0.000	0.000
578	A	651	LYS	1	0.871	0.926	41.298	0.021	0.021	0.000	0.000	0.000	0.000
579	A	652	SER	0	-0.074	-0.058	40.253	0.001	0.001	0.000	0.000	0.000	0.000
580	A	653	LEU	0	-0.019	-0.003	37.019	0.002	0.002	0.000	0.000	0.000	0.000
581	A	654	ARG	1	0.854	0.918	33.474	0.003	0.003	0.000	0.000	0.000	0.000
582	A	655	GLN	0	0.004	0.003	31.053	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	656	LEU	0	0.015	0.005	32.836	0.003	0.003	0.000	0.000	0.000	0.000
584	A	657	ARG	1	0.826	0.905	31.625	0.034	0.034	0.000	0.000	0.000	0.000
585	A	658	LEU	0	-0.002	-0.012	32.606	0.004	0.004	0.000	0.000	0.000	0.000
586	A	659	ARG	1	0.865	0.925	26.537	0.079	0.079	0.000	0.000	0.000	0.000
587	A	660	ASP	-1	-0.856	-0.942	32.202	-0.071	-0.071	0.000	0.000	0.000	0.000
588	A	661	ASN	0	-0.072	-0.018	34.081	0.008	0.008	0.000	0.000	0.000	0.000
589	A	662	ASN	0	-0.033	-0.024	35.457	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	663	LEU	0	0.009	0.007	34.254	0.001	0.001	0.000	0.000	0.000	0.000
591	A	664	ALA	0	0.029	0.006	33.765	-0.006	-0.006	0.000	0.000	0.000	0.000
592	A	665	PHE	0	-0.037	-0.023	34.053	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	666	PHE	0	0.047	0.010	32.148	0.004	0.004	0.000	0.000	0.000	0.000
594	A	667	ASN	0	0.044	0.049	33.450	-0.003	-0.003	0.000	0.000	0.000	0.000
595	A	668	TRP	0	0.096	0.048	28.394	0.005	0.005	0.000	0.000	0.000	0.000
596	A	669	SER	0	-0.015	-0.019	32.843	0.005	0.005	0.000	0.000	0.000	0.000
597	A	670	SER	0	-0.034	-0.037	35.086	0.005	0.005	0.000	0.000	0.000	0.000
598	A	671	LEU	0	0.065	0.021	30.966	0.003	0.003	0.000	0.000	0.000	0.000
599	A	672	THR	0	-0.030	-0.006	35.073	0.003	0.003	0.000	0.000	0.000	0.000
600	A	673	VAL	0	-0.050	-0.009	36.605	0.004	0.004	0.000	0.000	0.000	0.000
601	A	674	LEU	0	-0.023	-0.008	36.402	0.003	0.003	0.000	0.000	0.000	0.000
602	A	675	PRO	0	0.029	0.015	35.673	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	676	ARG	1	0.808	0.899	34.914	0.009	0.009	0.000	0.000	0.000	0.000
604	A	677	LEU	0	0.022	0.024	31.856	0.002	0.002	0.000	0.000	0.000	0.000
605	A	678	GLU	-1	-0.856	-0.911	29.367	-0.009	-0.009	0.000	0.000	0.000	0.000
606	A	679	ALA	0	-0.048	-0.026	28.055	-0.004	-0.004	0.000	0.000	0.000	0.000
607	A	680	LEU	0	0.010	0.013	28.139	0.004	0.004	0.000	0.000	0.000	0.000
608	A	681	ASP	-1	-0.830	-0.910	27.699	-0.080	-0.080	0.000	0.000	0.000	0.000
609	A	682	LEU	0	0.030	0.003	28.199	0.005	0.005	0.000	0.000	0.000	0.000
610	A	683	ALA	0	0.021	0.035	26.947	-0.004	-0.004	0.000	0.000	0.000	0.000
611	A	684	GLY	0	0.052	0.024	28.221	0.008	0.008	0.000	0.000	0.000	0.000
612	A	685	ASN	0	-0.080	-0.021	30.240	0.009	0.009	0.000	0.000	0.000	0.000
613	A	686	GLN	0	0.002	-0.009	31.239	-0.004	-0.004	0.000	0.000	0.000	0.000
614	A	687	LEU	0	0.027	0.013	28.460	0.001	0.001	0.000	0.000	0.000	0.000
615	A	688	LYS	1	0.936	0.951	28.859	0.089	0.089	0.000	0.000	0.000	0.000
616	A	689	ALA	0	-0.024	0.003	26.865	-0.010	-0.010	0.000	0.000	0.000	0.000
617	A	690	LEU	0	0.007	0.027	23.248	0.009	0.009	0.000	0.000	0.000	0.000
618	A	691	SER	0	0.010	-0.006	26.683	-0.003	-0.003	0.000	0.000	0.000	0.000
619	A	692	ASN	0	0.003	0.003	29.407	0.006	0.006	0.000	0.000	0.000	0.000
620	A	693	GLY	0	0.024	0.017	32.168	0.005	0.005	0.000	0.000	0.000	0.000
621	A	694	SER	0	-0.001	-0.004	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
622	A	695	LEU	0	0.010	0.017	25.185	0.008	0.008	0.000	0.000	0.000	0.000
623	A	696	PRO	0	-0.029	0.007	28.813	0.002	0.002	0.000	0.000	0.000	0.000
624	A	697	PRO	0	0.039	0.005	30.882	0.000	0.000	0.000	0.000	0.000	0.000
625	A	698	GLY	0	0.013	0.008	31.653	0.001	0.001	0.000	0.000	0.000	0.000
626	A	699	ILE	0	-0.033	-0.001	28.386	0.004	0.004	0.000	0.000	0.000	0.000
627	A	700	ARG	1	0.946	0.963	29.305	0.011	0.011	0.000	0.000	0.000	0.000
628	A	701	LEU	0	-0.007	0.002	26.372	0.004	0.004	0.000	0.000	0.000	0.000
629	A	702	GLN	0	0.011	0.003	24.570	0.004	0.004	0.000	0.000	0.000	0.000
630	A	703	LYS	1	0.857	0.921	23.219	0.061	0.061	0.000	0.000	0.000	0.000
631	A	704	LEU	0	0.009	0.005	23.222	0.006	0.006	0.000	0.000	0.000	0.000
632	A	705	ASP	-1	-0.804	-0.874	22.893	-0.121	-0.121	0.000	0.000	0.000	0.000
633	A	706	VAL	0	0.028	0.013	23.163	0.009	0.009	0.000	0.000	0.000	0.000
634	A	707	SER	0	-0.009	-0.016	22.532	-0.006	-0.006	0.000	0.000	0.000	0.000
635	A	708	SER	0	-0.004	-0.017	23.970	0.013	0.013	0.000	0.000	0.000	0.000
636	A	709	ASN	0	-0.062	0.004	25.825	0.017	0.017	0.000	0.000	0.000	0.000
637	A	710	SER	0	-0.025	-0.029	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
638	A	711	ILE	0	-0.029	-0.016	23.621	0.001	0.001	0.000	0.000	0.000	0.000
639	A	712	GLY	0	0.053	0.017	23.846	-0.015	-0.015	0.000	0.000	0.000	0.000
640	A	713	PHE	0	-0.052	-0.033	23.171	-0.012	-0.012	0.000	0.000	0.000	0.000
641	A	714	VAL	0	0.012	0.002	21.064	0.012	0.012	0.000	0.000	0.000	0.000
642	A	715	ILE	0	-0.013	-0.003	23.610	-0.005	-0.005	0.000	0.000	0.000	0.000
643	A	716	PRO	0	0.034	0.008	22.963	-0.005	-0.005	0.000	0.000	0.000	0.000
644	A	717	GLY	0	0.030	-0.002	22.587	0.014	0.014	0.000	0.000	0.000	0.000
645	A	718	PHE	0	-0.078	-0.037	23.368	0.012	0.012	0.000	0.000	0.000	0.000
646	A	719	PHE	0	0.054	0.005	20.172	0.012	0.012	0.000	0.000	0.000	0.000
647	A	720	VAL	0	0.009	0.006	22.320	0.015	0.015	0.000	0.000	0.000	0.000
648	A	721	ARG	1	0.920	0.953	23.502	0.065	0.065	0.000	0.000	0.000	0.000
649	A	722	ALA	0	-0.028	0.002	23.944	0.010	0.010	0.000	0.000	0.000	0.000
650	A	723	THR	0	0.003	-0.017	23.580	0.000	0.000	0.000	0.000	0.000	0.000
651	A	724	ARG	1	0.892	0.928	23.794	0.001	0.001	0.000	0.000	0.000	0.000
652	A	725	LEU	0	-0.019	0.002	20.613	0.006	0.006	0.000	0.000	0.000	0.000
653	A	726	ILE	0	-0.036	-0.011	19.772	0.002	0.002	0.000	0.000	0.000	0.000
654	A	727	GLU	-1	-0.818	-0.905	18.408	-0.078	-0.078	0.000	0.000	0.000	0.000
655	A	728	LEU	0	-0.003	-0.003	17.927	0.008	0.008	0.000	0.000	0.000	0.000
656	A	729	ASN	0	-0.015	0.003	17.960	-0.037	-0.037	0.000	0.000	0.000	0.000
657	A	730	LEU	0	0.069	0.008	18.151	0.014	0.014	0.000	0.000	0.000	0.000
658	A	731	SER	0	-0.076	-0.026	18.554	-0.006	-0.006	0.000	0.000	0.000	0.000
659	A	732	ALA	0	-0.008	-0.016	19.792	0.021	0.021	0.000	0.000	0.000	0.000
660	A	733	ASN	0	-0.038	-0.005	21.621	0.029	0.029	0.000	0.000	0.000	0.000
661	A	734	ALA	0	-0.015	-0.020	23.008	-0.006	-0.006	0.000	0.000	0.000	0.000
662	A	735	LEU	0	-0.002	0.011	17.867	0.001	0.001	0.000	0.000	0.000	0.000
663	A	736	LYS	1	0.934	0.961	19.211	0.229	0.229	0.000	0.000	0.000	0.000
664	A	737	THR	0	-0.019	-0.011	16.019	-0.022	-0.022	0.000	0.000	0.000	0.000
665	A	738	VAL	0	0.038	-0.001	12.956	0.024	0.024	0.000	0.000	0.000	0.000
666	A	739	ASP	-1	-0.795	-0.868	13.929	-0.325	-0.325	0.000	0.000	0.000	0.000
667	A	740	PRO	0	0.049	0.027	13.717	0.023	0.023	0.000	0.000	0.000	0.000
668	A	741	SER	0	-0.034	-0.038	15.599	0.045	0.045	0.000	0.000	0.000	0.000
669	A	742	TRP	0	-0.005	0.009	17.496	0.017	0.017	0.000	0.000	0.000	0.000
670	A	743	PHE	0	-0.107	-0.061	15.197	0.028	0.028	0.000	0.000	0.000	0.000
671	A	744	GLY	0	-0.012	-0.051	19.221	0.005	0.005	0.000	0.000	0.000	0.000
672	A	745	SER	0	0.045	0.082	18.888	0.010	0.010	0.000	0.000	0.000	0.000
673	A	746	LEU	0	0.102	0.030	19.343	0.016	0.016	0.000	0.000	0.000	0.000
674	A	747	ALA	0	-0.001	0.026	14.050	-0.023	-0.023	0.000	0.000	0.000	0.000
675	A	748	GLY	0	0.016	-0.008	13.490	0.007	0.007	0.000	0.000	0.000	0.000
676	A	749	THR	0	-0.006	-0.003	14.566	0.025	0.025	0.000	0.000	0.000	0.000
677	A	750	LEU	0	-0.057	-0.017	14.551	0.015	0.015	0.000	0.000	0.000	0.000
678	A	751	LYS	1	0.950	0.959	14.398	-0.044	-0.044	0.000	0.000	0.000	0.000
679	A	752	ILE	0	0.013	0.028	14.315	-0.004	-0.004	0.000	0.000	0.000	0.000
680	A	753	LEU	0	0.046	0.021	11.965	0.014	0.014	0.000	0.000	0.000	0.000
681	A	754	ASP	-1	-0.777	-0.846	13.289	-0.281	-0.281	0.000	0.000	0.000	0.000
682	A	755	VAL	0	0.031	0.011	12.621	0.024	0.024	0.000	0.000	0.000	0.000
683	A	756	SER	0	0.008	-0.014	15.072	-0.042	-0.042	0.000	0.000	0.000	0.000
684	A	757	ALA	0	-0.029	-0.009	16.527	0.024	0.024	0.000	0.000	0.000	0.000
685	A	758	ASN	0	0.036	0.017	17.447	0.037	0.037	0.000	0.000	0.000	0.000
686	A	759	PRO	0	0.032	0.027	18.049	-0.030	-0.030	0.000	0.000	0.000	0.000
687	A	760	LEU	0	-0.010	0.007	13.345	0.007	0.007	0.000	0.000	0.000	0.000
688	A	761	HIS	0	0.021	-0.004	16.955	0.012	0.012	0.000	0.000	0.000	0.000
689	A	762	CYS	0	-0.015	-0.026	13.311	-0.059	-0.059	0.000	0.000	0.000	0.000
690	A	763	ALA	0	0.001	0.001	14.518	0.029	0.029	0.000	0.000	0.000	0.000
691	A	764	CYS	0	0.079	0.061	11.194	-0.029	-0.029	0.000	0.000	0.000	0.000
692	A	765	GLY	0	0.001	0.002	11.205	0.074	0.074	0.000	0.000	0.000	0.000
693	A	766	ALA	0	-0.041	-0.035	12.808	0.015	0.015	0.000	0.000	0.000	0.000
694	A	767	ALA	0	-0.016	-0.006	13.581	0.029	0.029	0.000	0.000	0.000	0.000
695	A	768	PHE	0	0.018	0.009	9.533	-0.012	-0.012	0.000	0.000	0.000	0.000
696	A	769	VAL	0	-0.048	-0.006	7.475	-0.083	-0.083	0.000	0.000	0.000	0.000
697	A	770	ASP	-1	-0.829	-0.912	6.204	-1.151	-1.151	0.000	0.000	0.000	0.000
698	A	771	PHE	0	0.031	0.002	7.119	-0.109	-0.109	0.000	0.000	0.000	0.000
699	A	772	LEU	0	-0.048	-0.041	6.200	0.071	0.071	0.000	0.000	0.000	0.000
700	A	773	LEU	0	-0.044	-0.031	2.142	-0.766	-1.286	3.807	-0.754	-2.533	0.002
701	A	774	GLU	-1	-0.958	-0.956	4.162	-0.363	-0.169	0.000	-0.045	-0.149	0.000
702	A	775	ARG	1	0.792	0.891	6.640	0.308	0.308	0.000	0.000	0.000	0.000
703	A	776	GLN	0	0.046	0.007	2.539	-5.102	-2.376	1.632	-1.535	-2.822	-0.018
704	A	777	GLU	-1	-0.924	-0.949	6.004	0.546	0.546	0.000	0.000	0.000	0.000
705	A	778	ALA	0	-0.044	-0.012	8.903	0.021	0.021	0.000	0.000	0.000	0.000
706	A	779	VAL	0	-0.027	-0.007	8.203	0.030	0.030	0.000	0.000	0.000	0.000
707	A	780	PRO	0	-0.001	0.008	9.325	-0.015	-0.015	0.000	0.000	0.000	0.000
708	A	781	GLY	0	-0.019	-0.013	10.923	-0.052	-0.052	0.000	0.000	0.000	0.000
709	A	782	LEU	0	0.043	0.017	4.127	-0.163	-0.046	-0.001	-0.012	-0.103	0.000
710	A	783	SER	0	-0.010	0.014	7.918	0.068	0.068	0.000	0.000	0.000	0.000
711	A	784	ARG	1	0.716	0.803	9.632	0.269	0.269	0.000	0.000	0.000	0.000
712	A	785	ARG	1	0.847	0.901	12.309	0.295	0.295	0.000	0.000	0.000	0.000
713	A	786	VAL	0	-0.042	-0.007	10.295	0.036	0.036	0.000	0.000	0.000	0.000
714	A	787	THR	0	0.030	0.020	12.168	-0.062	-0.062	0.000	0.000	0.000	0.000
715	A	789	GLY	0	0.018	0.009	15.822	0.032	0.032	0.000	0.000	0.000	0.000
716	A	790	SER	0	-0.099	-0.048	18.148	0.039	0.039	0.000	0.000	0.000	0.000
717	A	791	PRO	0	0.041	0.033	17.422	-0.034	-0.034	0.000	0.000	0.000	0.000
718	A	792	GLY	0	-0.003	-0.011	19.485	-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)