FMO DATABASE

FMODB ID: RY558

Calculation Name: 2OLS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OLS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0I2

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	734
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17066660.423256
FMO2-HF: Nuclear repulsion	16780742.245384
FMO2-HF: Total energy	-285918.177872
FMO2-MP2: Total energy	-286743.752273

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-43.364	-39.397	16.247	-10.131	-10.082	-0.099

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	VAL	0	0.011	0.000	2.769	1.004	3.564	0.020	-1.348	-1.231	0.003
4	A	7	ILE	0	-0.032	-0.012	3.418	-0.339	0.576	0.015	-0.359	-0.571	-0.002
5	A	8	TRP	0	0.032	0.010	6.000	-0.481	-0.481	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.012	-0.009	9.321	0.328	0.328	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.849	-0.935	12.401	1.167	1.167	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.106	-0.043	8.956	0.306	0.306	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.029	-0.009	7.833	0.566	0.566	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.797	0.866	11.185	-1.188	-1.188	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.029	0.009	13.919	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.017	-0.015	12.385	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.812	-0.884	10.121	2.035	2.035	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.007	0.009	11.485	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.891	-0.965	11.020	-0.421	-0.421	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.802	0.894	4.821	-3.490	-3.490	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.020	0.001	8.249	-0.553	-0.553	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.070	0.047	10.658	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.008	-0.008	14.461	0.145	0.145	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.871	0.939	17.206	0.285	0.285	0.000	0.000	0.000	0.000
21	A	24	ASN	0	0.062	0.012	12.331	0.136	0.136	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.012	0.012	13.597	0.154	0.154	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.003	-0.025	14.438	0.110	0.110	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.015	-0.004	16.031	0.035	0.035	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.062	0.038	14.004	0.028	0.028	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.783	-0.822	14.975	0.815	0.815	0.000	0.000	0.000	0.000
27	A	30	MET	0	-0.024	-0.012	17.772	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.005	-0.001	16.401	0.010	0.010	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.016	-0.017	15.997	0.011	0.011	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.064	-0.029	18.139	0.020	0.020	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.014	-0.015	21.506	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.003	0.006	21.147	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.965	-0.975	24.040	0.483	0.483	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.852	0.932	26.212	-0.381	-0.381	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.011	0.011	27.782	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.007	-0.005	24.713	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.803	0.896	24.680	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.015	0.010	19.878	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.021	-0.004	20.376	0.047	0.047	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.060	0.025	16.639	0.008	0.008	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.012	-0.020	14.034	-0.104	-0.104	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.005	0.012	8.716	0.177	0.177	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.025	0.015	8.978	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.049	0.039	7.386	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.001	0.000	4.030	0.313	0.990	0.001	-0.297	-0.381	0.001
46	A	49	ALA	0	0.008	-0.001	7.054	-0.368	-0.368	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.895	-0.954	1.859	-31.462	-34.885	13.911	-5.381	-5.107	-0.067
48	A	51	ALA	0	0.049	0.044	6.180	0.152	0.152	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.026	-0.014	7.369	0.752	0.752	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.821	0.889	8.544	2.171	2.171	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.011	0.007	7.556	0.467	0.467	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.050	-0.024	9.619	0.420	0.420	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.012	-0.005	12.574	0.285	0.285	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.012	0.010	12.767	0.231	0.231	0.000	0.000	0.000	0.000
55	A	58	HIS	0	0.043	0.016	14.589	0.201	0.201	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.085	-0.025	17.082	0.123	0.123	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.020	0.011	18.548	0.091	0.091	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.042	-0.021	17.941	0.086	0.086	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.011	-0.026	15.965	0.087	0.087	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.811	-0.910	17.711	-1.134	-1.134	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.874	0.955	20.800	0.777	0.777	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.001	-0.001	19.522	0.076	0.076	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.012	0.000	21.093	0.076	0.076	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.003	0.004	23.031	0.062	0.062	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.022	-0.013	25.917	0.050	0.050	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.030	-0.039	23.395	0.043	0.043	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.011	0.010	27.000	0.031	0.031	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.818	0.926	28.452	0.413	0.413	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.052	-0.022	29.640	0.010	0.010	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.817	-0.897	31.765	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.026	-0.027	30.158	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.789	-0.888	33.114	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.869	-0.922	36.729	-0.242	-0.242	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.024	-0.032	36.041	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.022	0.000	36.307	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.737	-0.858	33.934	-0.361	-0.361	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.045	-0.010	30.240	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.003	0.005	31.466	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.671	0.804	32.094	0.357	0.357	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.035	0.014	28.191	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.066	0.028	27.528	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.905	0.971	27.416	0.333	0.333	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.853	-0.913	28.406	-0.456	-0.456	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.001	0.000	22.812	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.765	0.823	23.752	0.400	0.400	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.059	-0.029	24.183	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	90	TRP	0	0.038	0.006	23.315	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.035	0.008	18.694	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.014	-0.017	20.022	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.872	-0.923	21.601	-0.609	-0.609	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.052	-0.017	17.282	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.005	0.011	16.886	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.005	-0.014	11.926	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.022	0.005	10.157	0.152	0.152	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.859	-0.935	10.622	-1.493	-1.493	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.082	-0.036	3.090	1.236	1.654	0.012	-0.105	-0.325	0.000
97	A	100	LEU	0	-0.013	0.002	6.770	-0.385	-0.385	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.794	-0.912	7.954	-0.968	-0.968	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.037	0.020	8.798	0.224	0.224	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.783	-0.897	2.524	-16.164	-13.344	2.288	-2.641	-2.467	-0.034
101	A	104	ILE	0	-0.024	-0.015	6.756	0.442	0.442	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.913	-0.937	9.514	-0.199	-0.199	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.030	-0.019	8.030	0.224	0.224	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.015	0.000	8.158	0.297	0.297	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.027	0.001	10.010	0.162	0.162	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.022	-0.044	13.444	0.088	0.088	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.785	0.907	11.873	-0.521	-0.521	0.000	0.000	0.000	0.000
108	A	111	MET	0	-0.023	-0.009	13.419	0.033	0.033	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.006	-0.004	15.722	0.029	0.029	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.011	0.001	17.082	0.017	0.017	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.826	-0.902	15.912	0.487	0.487	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.095	-0.044	18.987	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.019	-0.007	21.783	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.030	-0.024	22.677	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.006	-0.010	22.132	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.919	-0.922	22.482	-0.127	-0.127	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.058	-0.023	18.369	0.016	0.016	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.018	-0.001	21.864	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.028	-0.018	17.030	0.042	0.042	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.001	0.003	19.861	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.001	-0.011	16.026	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.804	0.882	17.545	0.106	0.106	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.012	-0.001	16.903	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.038	-0.033	14.461	0.153	0.153	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.036	0.005	15.038	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	129	THR	0	0.027	0.022	13.005	0.095	0.095	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.058	-0.017	15.604	0.129	0.129	0.000	0.000	0.000	0.000
128	A	138	PHE	0	-0.004	-0.022	23.007	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.037	-0.025	26.670	0.022	0.022	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.039	0.023	26.470	0.018	0.018	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.045	0.025	27.194	0.007	0.007	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.035	-0.027	21.494	0.028	0.028	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.758	-0.896	22.148	-0.544	-0.544	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.059	-0.024	21.601	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.017	0.034	21.130	0.009	0.009	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.052	0.012	22.094	0.016	0.016	0.000	0.000	0.000	0.000
137	A	147	ASN	0	0.000	0.000	24.192	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	148	ILE	0	-0.007	0.009	20.157	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	149	ASN	0	0.008	-0.031	21.041	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.037	0.038	21.037	0.022	0.022	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.032	0.021	14.490	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.822	-0.935	16.952	-0.663	-0.663	0.000	0.000	0.000	0.000
143	A	153	ASN	0	0.004	0.002	19.047	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	154	VAL	0	0.017	0.008	14.775	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.832	0.915	13.936	0.769	0.769	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.881	-0.928	16.287	-0.603	-0.603	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.045	0.027	19.111	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	158	MET	0	-0.042	-0.027	10.964	0.020	0.020	0.000	0.000	0.000	0.000
149	A	159	HIS	1	0.784	0.894	16.246	0.962	0.962	0.000	0.000	0.000	0.000
150	A	160	HIS	0	-0.059	-0.014	18.513	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	VAL	0	0.044	0.016	16.384	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	162	PHE	0	-0.011	-0.002	11.368	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.029	0.025	17.511	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.032	-0.028	20.040	0.055	0.055	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.038	-0.011	16.876	0.075	0.075	0.000	0.000	0.000	0.000
156	A	166	TYR	0	0.006	-0.016	18.243	0.093	0.093	0.000	0.000	0.000	0.000
157	A	167	ASN	0	0.049	0.040	23.515	0.039	0.039	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.797	-0.880	26.473	-0.379	-0.379	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.916	0.957	28.702	0.252	0.252	0.000	0.000	0.000	0.000
160	A	170	ALA	0	0.011	0.016	23.859	0.019	0.019	0.000	0.000	0.000	0.000
161	A	171	ILE	0	0.005	0.013	25.129	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.036	0.007	26.431	0.013	0.013	0.000	0.000	0.000	0.000
163	A	173	TYR	0	-0.063	-0.032	24.986	0.023	0.023	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.840	0.907	21.089	0.634	0.634	0.000	0.000	0.000	0.000
165	A	175	VAL	0	0.024	0.023	25.726	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	176	HIS	1	0.759	0.839	28.340	0.278	0.278	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.839	0.917	26.014	0.223	0.223	0.000	0.000	0.000	0.000
168	A	178	GLY	0	-0.007	0.020	27.635	0.008	0.008	0.000	0.000	0.000	0.000
169	A	179	PHE	0	-0.025	-0.009	22.981	0.005	0.005	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.814	-0.921	20.518	-0.449	-0.449	0.000	0.000	0.000	0.000
171	A	181	HIS	1	0.717	0.826	20.506	0.465	0.465	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.797	-0.830	19.970	-0.587	-0.587	0.000	0.000	0.000	0.000
173	A	183	ILE	0	-0.045	-0.037	16.106	0.039	0.039	0.000	0.000	0.000	0.000
174	A	184	VAL	0	-0.036	-0.002	16.699	-0.073	-0.073	0.000	0.000	0.000	0.000
175	A	185	ALA	0	0.010	-0.002	12.186	-0.131	-0.131	0.000	0.000	0.000	0.000
176	A	186	LEU	0	-0.059	-0.028	13.541	0.210	0.210	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.026	-0.018	10.339	-0.217	-0.217	0.000	0.000	0.000	0.000
178	A	188	ALA	0	0.026	0.005	12.150	0.211	0.211	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.010	0.009	12.098	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	190	VAL	0	-0.024	-0.007	12.971	0.021	0.021	0.000	0.000	0.000	0.000
181	A	191	GLN	0	0.001	0.006	14.382	0.043	0.043	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.950	0.980	17.179	-0.113	-0.113	0.000	0.000	0.000	0.000
183	A	193	MET	0	-0.029	0.006	19.602	0.009	0.009	0.000	0.000	0.000	0.000
184	A	194	VAL	0	0.017	0.006	23.135	0.031	0.031	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.818	0.873	26.215	0.006	0.006	0.000	0.000	0.000	0.000
186	A	196	SER	0	0.018	-0.007	29.462	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.859	-0.880	30.846	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.052	-0.028	32.727	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	GLY	0	0.006	-0.006	34.365	0.010	0.010	0.000	0.000	0.000	0.000
190	A	200	ALA	0	-0.032	-0.016	34.158	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.023	-0.027	30.758	0.007	0.007	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.023	0.013	31.508	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	203	VAL	0	-0.011	0.000	29.803	0.002	0.002	0.000	0.000	0.000	0.000
194	A	204	MET	0	-0.039	0.009	30.567	0.005	0.005	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.054	0.025	31.274	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	THR	0	-0.081	-0.051	31.322	0.001	0.001	0.000	0.000	0.000	0.000
197	A	207	LEU	0	-0.005	0.010	34.053	0.011	0.011	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.772	-0.842	37.044	0.006	0.006	0.000	0.000	0.000	0.000
199	A	209	THR	0	-0.002	-0.020	35.260	0.001	0.001	0.000	0.000	0.000	0.000
200	A	210	GLU	-1	-0.922	-0.955	37.944	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	211	SER	0	-0.064	-0.067	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	212	GLY	0	-0.017	-0.012	38.983	0.001	0.001	0.000	0.000	0.000	0.000
203	A	213	TYR	0	-0.047	-0.030	39.809	0.012	0.012	0.000	0.000	0.000	0.000
204	A	214	ASP	-1	-0.797	-0.907	37.574	0.084	0.084	0.000	0.000	0.000	0.000
205	A	215	GLN	0	-0.094	-0.053	38.741	0.016	0.016	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.036	-0.018	40.234	0.003	0.003	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.005	-0.001	35.075	0.003	0.003	0.000	0.000	0.000	0.000
208	A	218	PHE	0	0.052	0.028	36.864	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	219	VAL	0	-0.010	-0.018	35.751	0.005	0.005	0.000	0.000	0.000	0.000
210	A	220	THR	0	0.003	-0.001	35.078	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	221	SER	0	-0.025	-0.036	35.466	0.007	0.007	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.035	0.012	36.128	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	223	TYR	0	-0.015	-0.020	36.115	0.008	0.008	0.000	0.000	0.000	0.000
214	A	224	GLY	0	0.035	0.022	34.043	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.063	0.000	27.656	0.010	0.010	0.000	0.000	0.000	0.000
216	A	226	GLY	0	0.125	0.052	29.345	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	227	GLU	-1	-0.835	-0.916	26.180	-0.185	-0.185	0.000	0.000	0.000	0.000
218	A	228	ASN	0	0.010	-0.004	29.671	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	229	VAL	0	0.006	0.012	32.684	0.001	0.001	0.000	0.000	0.000	0.000
220	A	230	VAL	0	-0.033	-0.001	27.637	0.001	0.001	0.000	0.000	0.000	0.000
221	A	231	GLN	0	-0.116	-0.071	28.121	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	232	GLY	0	-0.034	-0.012	32.559	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	233	ALA	0	-0.048	-0.014	35.462	0.002	0.002	0.000	0.000	0.000	0.000
224	A	234	VAL	0	-0.050	-0.022	36.956	0.003	0.003	0.000	0.000	0.000	0.000
225	A	235	ASN	0	0.049	0.038	38.770	0.003	0.003	0.000	0.000	0.000	0.000
226	A	236	PRO	0	-0.017	-0.007	37.822	0.001	0.001	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.716	-0.822	40.029	0.000	0.000	0.000	0.000	0.000	0.000
228	A	238	GLU	-1	-0.920	-0.975	39.939	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	239	PHE	0	-0.003	-0.007	39.694	0.002	0.002	0.000	0.000	0.000	0.000
230	A	240	TYR	0	0.013	-0.011	40.381	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	VAL	0	-0.009	-0.011	39.672	0.001	0.001	0.000	0.000	0.000	0.000
232	A	242	PHE	0	0.026	0.005	40.770	0.004	0.004	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.790	0.880	35.640	-0.094	-0.094	0.000	0.000	0.000	0.000
234	A	244	PRO	0	-0.032	-0.016	40.749	0.010	0.010	0.000	0.000	0.000	0.000
235	A	245	THR	0	0.034	0.007	43.582	0.006	0.006	0.000	0.000	0.000	0.000
236	A	246	LEU	0	0.055	0.036	37.994	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.903	0.951	37.287	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.057	-0.017	41.014	0.008	0.008	0.000	0.000	0.000	0.000
239	A	249	GLY	0	-0.017	-0.003	42.993	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.806	0.906	43.939	-0.086	-0.086	0.000	0.000	0.000	0.000
241	A	251	PRO	0	-0.010	-0.020	45.213	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.044	0.025	43.268	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	253	ILE	0	-0.044	-0.007	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.045	-0.016	44.946	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.853	0.917	45.538	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	256	LYS	1	0.832	0.899	45.013	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	257	THR	0	0.011	0.010	45.110	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	MET	0	-0.041	0.003	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	259	GLY	0	0.038	0.028	43.636	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	260	SER	0	-0.063	-0.067	44.700	0.001	0.001	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.772	0.891	41.095	0.010	0.010	0.000	0.000	0.000	0.000
252	A	262	HIS	0	0.056	0.042	42.573	0.002	0.002	0.000	0.000	0.000	0.000
253	A	263	ILE	0	-0.017	0.002	37.729	0.000	0.000	0.000	0.000	0.000	0.000
254	A	264	LYS	1	0.888	0.944	36.822	0.039	0.039	0.000	0.000	0.000	0.000
255	A	265	MET	0	-0.015	0.007	30.356	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	266	ILE	0	0.003	-0.007	32.900	0.013	0.013	0.000	0.000	0.000	0.000
257	A	267	PHE	0	0.046	-0.002	26.651	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	268	THR	0	-0.067	-0.039	30.725	0.007	0.007	0.000	0.000	0.000	0.000
259	A	269	ASP	-1	-0.828	-0.909	30.859	-0.108	-0.108	0.000	0.000	0.000	0.000
260	A	270	LYS	1	0.782	0.873	32.110	0.124	0.124	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.035	0.021	27.365	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.930	-0.963	27.351	-0.236	-0.236	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.085	0.026	25.588	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.036	0.043	26.509	0.014	0.014	0.000	0.000	0.000	0.000
265	A	275	LYS	1	0.794	0.873	27.596	0.235	0.235	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.046	0.046	25.857	0.016	0.016	0.000	0.000	0.000	0.000
267	A	277	VAL	0	0.022	0.022	27.781	0.023	0.023	0.000	0.000	0.000	0.000
268	A	278	THR	0	-0.033	-0.020	30.406	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	279	ASN	0	0.018	-0.004	33.954	0.017	0.017	0.000	0.000	0.000	0.000
270	A	280	VAL	0	-0.022	0.002	36.610	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	281	ASP	-1	-0.826	-0.909	39.868	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	282	VAL	0	-0.051	-0.011	40.745	0.002	0.002	0.000	0.000	0.000	0.000
273	A	283	PRO	0	-0.024	-0.019	43.159	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.808	-0.907	46.529	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.848	-0.873	47.659	0.002	0.002	0.000	0.000	0.000	0.000
276	A	286	ASP	-1	-0.759	-0.894	42.676	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	287	ARG	1	0.785	0.886	44.811	0.048	0.048	0.000	0.000	0.000	0.000
278	A	288	ASN	0	-0.055	-0.036	46.155	0.002	0.002	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.793	0.862	45.480	0.001	0.001	0.000	0.000	0.000	0.000
280	A	290	PHE	0	0.017	0.007	43.772	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	291	SER	0	-0.023	-0.025	39.126	0.004	0.004	0.000	0.000	0.000	0.000
282	A	292	ILE	0	-0.071	-0.034	36.754	0.003	0.003	0.000	0.000	0.000	0.000
283	A	293	THR	0	-0.007	-0.034	40.143	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.780	-0.888	41.261	0.051	0.051	0.000	0.000	0.000	0.000
285	A	295	GLU	-1	-0.854	-0.895	41.242	0.076	0.076	0.000	0.000	0.000	0.000
286	A	296	GLU	-1	-0.767	-0.861	37.342	0.068	0.068	0.000	0.000	0.000	0.000
287	A	297	ILE	0	0.003	0.003	36.902	0.007	0.007	0.000	0.000	0.000	0.000
288	A	298	THR	0	-0.042	-0.036	37.839	0.005	0.005	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.818	-0.875	33.463	0.157	0.157	0.000	0.000	0.000	0.000
290	A	300	LEU	0	-0.008	-0.008	32.065	0.016	0.016	0.000	0.000	0.000	0.000
291	A	301	ALA	0	0.041	0.014	33.078	0.009	0.009	0.000	0.000	0.000	0.000
292	A	302	HIS	0	0.002	-0.004	34.609	0.015	0.015	0.000	0.000	0.000	0.000
293	A	303	TYR	0	-0.062	-0.056	29.333	0.023	0.023	0.000	0.000	0.000	0.000
294	A	304	ALA	0	0.038	0.023	29.791	0.020	0.020	0.000	0.000	0.000	0.000
295	A	305	LEU	0	0.018	0.008	30.671	0.008	0.008	0.000	0.000	0.000	0.000
296	A	306	THR	0	-0.132	-0.075	29.230	0.023	0.023	0.000	0.000	0.000	0.000
297	A	307	ILE	0	0.037	0.017	25.228	0.033	0.033	0.000	0.000	0.000	0.000
298	A	308	GLU	-1	-0.786	-0.863	27.246	0.141	0.141	0.000	0.000	0.000	0.000
299	A	309	LYS	1	0.887	0.931	29.542	-0.237	-0.237	0.000	0.000	0.000	0.000
300	A	310	HIS	0	-0.083	-0.046	21.575	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	311	TYR	0	0.015	-0.012	20.056	0.030	0.030	0.000	0.000	0.000	0.000
302	A	312	GLY	0	-0.042	-0.006	25.878	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	313	ARG	1	0.888	0.942	26.014	-0.134	-0.134	0.000	0.000	0.000	0.000
304	A	314	PRO	0	0.079	0.038	30.030	0.012	0.012	0.000	0.000	0.000	0.000
305	A	315	MET	0	-0.069	-0.010	23.969	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.794	-0.880	27.611	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.006	-0.017	26.408	0.011	0.011	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.806	-0.881	24.662	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	319	TRP	0	0.000	-0.008	26.608	0.031	0.031	0.000	0.000	0.000	0.000
310	A	320	GLY	0	0.038	-0.001	28.810	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.788	0.890	29.686	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	322	ASP	-1	-0.774	-0.892	28.603	0.036	0.036	0.000	0.000	0.000	0.000
313	A	323	GLY	0	-0.003	-0.003	31.104	0.007	0.007	0.000	0.000	0.000	0.000
314	A	324	LEU	0	-0.075	-0.033	31.008	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.816	-0.897	29.842	0.150	0.150	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.003	0.005	32.054	0.014	0.014	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.801	0.898	30.067	-0.148	-0.148	0.000	0.000	0.000	0.000
318	A	328	LEU	0	0.013	0.014	31.137	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	329	TYR	0	-0.039	-0.034	24.970	0.034	0.034	0.000	0.000	0.000	0.000
320	A	330	ILE	0	0.016	0.003	23.859	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	331	LEU	0	-0.029	-0.020	22.971	0.025	0.025	0.000	0.000	0.000	0.000
322	A	332	GLN	0	0.019	-0.001	19.003	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	333	ALA	0	0.019	0.014	21.876	0.004	0.004	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.773	0.877	21.891	0.037	0.037	0.000	0.000	0.000	0.000
325	A	335	PRO	0	0.040	-0.003	23.147	0.006	0.006	0.000	0.000	0.000	0.000
326	A	336	GLU	-1	-0.886	-0.918	26.317	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	337	THR	0	-0.030	-0.014	28.066	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	360	LEU	0	-0.001	0.002	54.500	0.002	0.002	0.000	0.000	0.000	0.000
329	A	361	CYS	0	-0.096	-0.040	50.731	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.853	-0.933	49.940	-0.052	-0.052	0.000	0.000	0.000	0.000
331	A	363	GLY	0	0.032	-0.001	46.365	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.785	0.887	38.769	0.094	0.094	0.000	0.000	0.000	0.000
333	A	365	ALA	0	0.046	0.012	42.334	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	366	ILE	0	-0.089	-0.039	36.605	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	367	GLY	0	0.003	-0.009	37.212	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	368	GLN	0	0.006	0.022	38.837	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	369	LYS	1	0.854	0.910	40.772	0.035	0.035	0.000	0.000	0.000	0.000
338	A	370	VAL	0	0.017	0.026	43.672	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	371	GLY	0	-0.001	0.004	46.406	0.000	0.000	0.000	0.000	0.000	0.000
340	A	372	GLN	0	-0.020	-0.028	47.923	0.002	0.002	0.000	0.000	0.000	0.000
341	A	373	GLY	0	0.028	0.026	50.609	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	374	LYS	1	0.876	0.944	53.297	0.060	0.060	0.000	0.000	0.000	0.000
343	A	375	VAL	0	0.015	0.026	52.884	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.740	0.815	48.073	0.078	0.078	0.000	0.000	0.000	0.000
345	A	391	ASP	-1	-0.810	-0.873	50.405	-0.069	-0.069	0.000	0.000	0.000	0.000
346	A	392	VAL	0	-0.011	-0.006	48.145	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	393	LEU	0	-0.016	-0.009	44.356	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	394	VAL	0	0.045	0.016	47.332	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	395	THR	0	-0.038	-0.016	44.835	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	396	ASP	-1	-0.728	-0.842	46.445	-0.134	-0.134	0.000	0.000	0.000	0.000
351	A	397	MET	0	-0.038	-0.041	38.162	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	398	THR	0	-0.011	-0.004	38.984	0.007	0.007	0.000	0.000	0.000	0.000
353	A	399	ASP	-1	-0.735	-0.850	38.271	-0.189	-0.189	0.000	0.000	0.000	0.000
354	A	400	PRO	0	-0.001	-0.024	34.502	0.012	0.012	0.000	0.000	0.000	0.000
355	A	401	ASP	-1	-0.847	-0.926	36.712	-0.185	-0.185	0.000	0.000	0.000	0.000
356	A	402	TRP	0	-0.026	-0.019	39.973	0.018	0.018	0.000	0.000	0.000	0.000
357	A	403	GLU	-1	-0.814	-0.891	34.903	-0.171	-0.171	0.000	0.000	0.000	0.000
358	A	404	PRO	0	-0.011	-0.003	39.435	0.010	0.010	0.000	0.000	0.000	0.000
359	A	405	VAL	0	-0.048	-0.034	41.860	0.010	0.010	0.000	0.000	0.000	0.000
360	A	406	MET	0	-0.002	-0.002	38.724	0.008	0.008	0.000	0.000	0.000	0.000
361	A	407	LYS	1	0.877	0.925	36.116	0.146	0.146	0.000	0.000	0.000	0.000
362	A	408	ARG	1	0.897	0.976	42.011	0.099	0.099	0.000	0.000	0.000	0.000
363	A	409	ALA	0	0.007	0.007	44.907	0.002	0.002	0.000	0.000	0.000	0.000
364	A	410	SER	0	-0.045	-0.026	45.131	0.003	0.003	0.000	0.000	0.000	0.000
365	A	411	ALA	0	0.031	0.026	44.575	0.005	0.005	0.000	0.000	0.000	0.000
366	A	412	ILE	0	-0.050	-0.020	41.349	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	413	VAL	0	0.018	0.011	44.726	0.003	0.003	0.000	0.000	0.000	0.000
368	A	414	THR	0	-0.035	-0.033	42.546	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	415	ASN	0	-0.002	0.003	45.163	0.005	0.005	0.000	0.000	0.000	0.000
370	A	416	ARG	1	0.865	0.923	42.084	0.150	0.150	0.000	0.000	0.000	0.000
371	A	417	GLY	0	0.021	0.002	39.419	0.003	0.003	0.000	0.000	0.000	0.000
372	A	418	GLY	0	0.046	0.008	37.795	0.004	0.004	0.000	0.000	0.000	0.000
373	A	419	ARG	1	0.994	0.987	31.313	0.116	0.116	0.000	0.000	0.000	0.000
374	A	420	THR	0	0.032	0.028	30.099	0.001	0.001	0.000	0.000	0.000	0.000
375	A	421	CYS	0	-0.023	0.008	32.958	-0.020	-0.020	0.000	0.000	0.000	0.000
376	A	422	HIS	1	0.837	0.912	33.678	0.197	0.197	0.000	0.000	0.000	0.000
377	A	423	ALA	0	0.081	0.035	35.202	0.003	0.003	0.000	0.000	0.000	0.000
378	A	424	ALA	0	0.001	-0.012	35.846	0.009	0.009	0.000	0.000	0.000	0.000
379	A	425	ILE	0	-0.024	-0.006	29.363	0.006	0.006	0.000	0.000	0.000	0.000
380	A	426	ILE	0	0.051	0.016	33.304	0.011	0.011	0.000	0.000	0.000	0.000
381	A	427	ALA	0	-0.007	-0.009	35.186	0.010	0.010	0.000	0.000	0.000	0.000
382	A	428	ARG	1	0.771	0.896	32.151	0.123	0.123	0.000	0.000	0.000	0.000
383	A	429	GLU	-1	-0.871	-0.915	30.604	-0.157	-0.157	0.000	0.000	0.000	0.000
384	A	430	LEU	0	-0.013	-0.004	33.265	0.008	0.008	0.000	0.000	0.000	0.000
385	A	431	GLY	0	0.026	0.033	36.946	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	432	ILE	0	-0.060	-0.039	39.091	0.010	0.010	0.000	0.000	0.000	0.000
387	A	433	PRO	0	0.048	0.021	40.003	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	434	ALA	0	-0.024	-0.014	40.350	0.005	0.005	0.000	0.000	0.000	0.000
389	A	435	VAL	0	-0.010	0.015	42.179	0.002	0.002	0.000	0.000	0.000	0.000
390	A	436	VAL	0	-0.058	-0.022	39.436	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	437	GLY	0	0.006	0.006	42.824	0.003	0.003	0.000	0.000	0.000	0.000
392	A	438	CYS	0	-0.032	-0.003	44.218	0.004	0.004	0.000	0.000	0.000	0.000
393	A	439	GLY	0	-0.009	-0.022	47.752	0.001	0.001	0.000	0.000	0.000	0.000
394	A	440	ASN	0	0.000	0.001	49.065	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	441	ALA	0	0.090	0.037	49.664	0.005	0.005	0.000	0.000	0.000	0.000
396	A	442	THR	0	-0.066	-0.030	51.149	0.002	0.002	0.000	0.000	0.000	0.000
397	A	443	GLU	-1	-0.943	-0.971	52.948	-0.086	-0.086	0.000	0.000	0.000	0.000
398	A	444	LEU	0	-0.043	-0.017	53.723	0.004	0.004	0.000	0.000	0.000	0.000
399	A	445	LEU	0	-0.035	-0.005	51.496	0.005	0.005	0.000	0.000	0.000	0.000
400	A	446	LYS	1	0.995	0.998	55.462	0.049	0.049	0.000	0.000	0.000	0.000
401	A	447	ASN	0	0.064	0.038	55.437	0.000	0.000	0.000	0.000	0.000	0.000
402	A	448	GLY	0	-0.066	-0.025	57.111	0.001	0.001	0.000	0.000	0.000	0.000
403	A	449	GLN	0	-0.025	-0.037	57.541	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	450	GLU	-1	-0.826	-0.932	56.663	-0.045	-0.045	0.000	0.000	0.000	0.000
405	A	451	VAL	0	-0.054	-0.012	52.518	0.001	0.001	0.000	0.000	0.000	0.000
406	A	452	THR	0	-0.004	-0.013	51.835	0.003	0.003	0.000	0.000	0.000	0.000
407	A	453	VAL	0	-0.014	0.003	46.217	0.000	0.000	0.000	0.000	0.000	0.000
408	A	454	SER	0	0.002	-0.009	48.118	0.005	0.005	0.000	0.000	0.000	0.000
409	A	455	CYS	0	-0.056	-0.022	43.002	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	456	ALA	0	0.053	0.014	44.120	0.003	0.003	0.000	0.000	0.000	0.000
411	A	457	GLU	-1	-0.848	-0.909	46.555	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	458	GLY	0	0.039	0.028	44.665	0.000	0.000	0.000	0.000	0.000	0.000
413	A	459	ASP	-1	-0.808	-0.888	40.949	-0.071	-0.071	0.000	0.000	0.000	0.000
414	A	460	THR	0	-0.001	-0.006	43.388	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	461	GLY	0	0.013	0.001	45.561	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	462	PHE	0	0.045	0.032	46.428	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	463	ILE	0	-0.037	-0.017	49.542	0.000	0.000	0.000	0.000	0.000	0.000
418	A	464	TYR	0	0.069	0.038	51.584	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	465	ALA	0	-0.005	-0.011	54.635	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	466	GLY	0	0.064	0.017	57.153	0.002	0.002	0.000	0.000	0.000	0.000
421	A	467	LEU	0	-0.080	-0.011	55.309	0.004	0.004	0.000	0.000	0.000	0.000
422	A	480	MET	0	0.041	0.021	52.761	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	481	PRO	0	-0.025	-0.006	54.801	0.003	0.003	0.000	0.000	0.000	0.000
424	A	482	LYS	1	0.913	0.948	58.146	-0.033	-0.033	0.000	0.000	0.000	0.000
425	A	483	ALA	0	0.103	0.062	60.424	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	484	PRO	0	-0.028	-0.012	62.456	0.003	0.003	0.000	0.000	0.000	0.000
427	A	485	VAL	0	-0.020	-0.003	64.938	0.002	0.002	0.000	0.000	0.000	0.000
428	A	486	LYS	1	0.846	0.894	60.789	-0.039	-0.039	0.000	0.000	0.000	0.000
429	A	487	VAL	0	0.022	0.022	60.003	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	488	MET	0	-0.058	-0.022	58.855	0.004	0.004	0.000	0.000	0.000	0.000
431	A	489	MET	0	0.028	0.025	52.889	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	490	ASN	0	0.022	0.006	58.670	0.004	0.004	0.000	0.000	0.000	0.000
433	A	491	VAL	0	0.007	-0.001	54.642	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	492	GLY	0	0.025	-0.001	57.255	0.001	0.001	0.000	0.000	0.000	0.000
435	A	493	ASN	0	0.026	0.019	53.110	0.003	0.003	0.000	0.000	0.000	0.000
436	A	494	PRO	0	0.023	0.010	51.295	0.001	0.001	0.000	0.000	0.000	0.000
437	A	495	GLU	-1	-0.889	-0.934	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	496	LEU	0	0.027	0.017	48.386	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	497	ALA	0	-0.021	0.000	49.800	0.001	0.001	0.000	0.000	0.000	0.000
440	A	498	PHE	0	-0.002	-0.015	44.613	0.005	0.005	0.000	0.000	0.000	0.000
441	A	499	SER	0	-0.022	-0.038	46.184	0.003	0.003	0.000	0.000	0.000	0.000
442	A	500	PHE	0	-0.008	-0.021	47.579	0.001	0.001	0.000	0.000	0.000	0.000
443	A	501	ALA	0	0.014	0.025	46.716	0.002	0.002	0.000	0.000	0.000	0.000
444	A	502	ASN	0	-0.033	-0.015	44.047	0.010	0.010	0.000	0.000	0.000	0.000
445	A	503	LEU	0	-0.011	0.014	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	504	PRO	0	-0.032	-0.018	51.150	0.004	0.004	0.000	0.000	0.000	0.000
447	A	505	SER	0	0.006	-0.010	53.105	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	506	GLU	-1	-0.913	-0.966	54.642	0.044	0.044	0.000	0.000	0.000	0.000
449	A	507	GLY	0	-0.011	-0.006	55.463	0.004	0.004	0.000	0.000	0.000	0.000
450	A	508	ILE	0	-0.023	0.005	54.027	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	509	GLY	0	0.048	0.014	58.021	0.002	0.002	0.000	0.000	0.000	0.000
452	A	510	LEU	0	-0.020	-0.028	61.172	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	511	ALA	0	0.009	0.016	58.236	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	512	ARG	1	0.852	0.914	59.928	-0.008	-0.008	0.000	0.000	0.000	0.000
455	A	513	MET	0	0.035	0.032	58.645	0.000	0.000	0.000	0.000	0.000	0.000
456	A	514	GLU	-1	-0.769	-0.890	61.183	0.011	0.011	0.000	0.000	0.000	0.000
457	A	515	PHE	0	-0.020	-0.011	54.873	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	516	ILE	0	0.058	0.028	55.815	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	517	ILE	0	0.026	0.023	58.076	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	518	ASN	0	-0.056	-0.043	60.992	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	519	ARG	1	0.891	0.956	56.750	0.004	0.004	0.000	0.000	0.000	0.000
462	A	520	GLN	0	0.006	0.008	53.401	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	521	ILE	0	-0.032	-0.001	55.831	0.001	0.001	0.000	0.000	0.000	0.000
464	A	522	GLY	0	0.032	0.008	58.697	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	523	ILE	0	-0.028	-0.014	60.046	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	524	HIS	0	-0.031	-0.008	63.720	0.002	0.002	0.000	0.000	0.000	0.000
467	A	525	PRO	0	0.042	0.007	65.254	0.000	0.000	0.000	0.000	0.000	0.000
468	A	526	LYS	1	0.869	0.929	66.285	-0.011	-0.011	0.000	0.000	0.000	0.000
469	A	527	ALA	0	0.013	0.013	67.367	0.000	0.000	0.000	0.000	0.000	0.000
470	A	528	LEU	0	-0.049	-0.017	61.879	0.000	0.000	0.000	0.000	0.000	0.000
471	A	529	LEU	0	-0.018	-0.024	65.373	0.001	0.001	0.000	0.000	0.000	0.000
472	A	530	GLU	-1	-0.861	-0.901	67.631	0.012	0.012	0.000	0.000	0.000	0.000
473	A	531	PHE	0	0.017	0.025	63.053	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	532	ASP	-1	-0.838	-0.921	66.690	0.008	0.008	0.000	0.000	0.000	0.000
475	A	533	LYS	1	0.752	0.867	69.144	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	534	GLN	0	0.024	0.047	68.670	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	535	ASP	-1	-0.886	-0.949	70.611	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	536	ASP	-1	-0.871	-0.975	67.483	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	537	GLU	-1	-0.966	-0.962	66.053	-0.014	-0.014	0.000	0.000	0.000	0.000
480	A	538	LEU	0	0.012	0.004	65.310	0.000	0.000	0.000	0.000	0.000	0.000
481	A	539	LYS	1	0.843	0.918	64.675	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	540	ALA	0	0.016	0.008	61.791	0.001	0.001	0.000	0.000	0.000	0.000
483	A	541	GLU	-1	-0.806	-0.880	60.536	-0.013	-0.013	0.000	0.000	0.000	0.000
484	A	542	ILE	0	-0.030	-0.023	60.306	0.001	0.001	0.000	0.000	0.000	0.000
485	A	543	THR	0	-0.057	-0.036	57.727	0.000	0.000	0.000	0.000	0.000	0.000
486	A	544	ARG	1	0.898	0.944	56.335	0.015	0.015	0.000	0.000	0.000	0.000
487	A	545	ARG	1	0.822	0.910	55.287	0.006	0.006	0.000	0.000	0.000	0.000
488	A	546	ILE	0	-0.055	-0.017	55.145	0.001	0.001	0.000	0.000	0.000	0.000
489	A	547	ALA	0	0.047	0.023	51.458	0.003	0.003	0.000	0.000	0.000	0.000
490	A	548	GLY	0	0.016	0.002	49.618	0.000	0.000	0.000	0.000	0.000	0.000
491	A	549	TYR	0	-0.095	-0.076	50.151	0.004	0.004	0.000	0.000	0.000	0.000
492	A	550	ALA	0	0.000	0.004	52.964	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	551	SER	0	-0.027	-0.044	54.846	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	552	PRO	0	0.055	0.017	58.268	0.000	0.000	0.000	0.000	0.000	0.000
495	A	553	VAL	0	0.023	0.011	60.719	0.000	0.000	0.000	0.000	0.000	0.000
496	A	554	ASP	-1	-0.833	-0.891	56.544	0.033	0.033	0.000	0.000	0.000	0.000
497	A	555	PHE	0	0.029	0.036	54.268	0.002	0.002	0.000	0.000	0.000	0.000
498	A	556	TYR	0	0.025	-0.003	56.737	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	557	VAL	0	-0.037	-0.023	57.028	0.001	0.001	0.000	0.000	0.000	0.000
500	A	558	ASP	-1	-0.776	-0.878	52.863	0.038	0.038	0.000	0.000	0.000	0.000
501	A	559	LYS	1	0.853	0.932	50.025	-0.014	-0.014	0.000	0.000	0.000	0.000
502	A	560	ILE	0	-0.001	-0.005	54.828	0.000	0.000	0.000	0.000	0.000	0.000
503	A	561	ALA	0	-0.032	-0.024	53.680	0.001	0.001	0.000	0.000	0.000	0.000
504	A	562	GLU	-1	-0.734	-0.831	49.424	0.024	0.024	0.000	0.000	0.000	0.000
505	A	563	GLY	0	0.018	0.020	51.319	0.000	0.000	0.000	0.000	0.000	0.000
506	A	564	VAL	0	0.002	-0.017	53.554	0.000	0.000	0.000	0.000	0.000	0.000
507	A	565	ALA	0	0.000	0.002	50.215	0.002	0.002	0.000	0.000	0.000	0.000
508	A	566	THR	0	-0.011	-0.016	48.137	0.003	0.003	0.000	0.000	0.000	0.000
509	A	567	LEU	0	-0.018	-0.005	49.974	0.000	0.000	0.000	0.000	0.000	0.000
510	A	568	ALA	0	0.000	0.016	52.446	0.001	0.001	0.000	0.000	0.000	0.000
511	A	569	ALA	0	0.027	0.001	47.177	0.003	0.003	0.000	0.000	0.000	0.000
512	A	570	SER	0	-0.048	-0.016	47.694	0.002	0.002	0.000	0.000	0.000	0.000
513	A	571	VAL	0	-0.012	-0.010	49.033	0.000	0.000	0.000	0.000	0.000	0.000
514	A	572	TYR	0	-0.011	0.026	47.492	0.005	0.005	0.000	0.000	0.000	0.000
515	A	573	PRO	0	-0.027	-0.020	48.747	0.002	0.002	0.000	0.000	0.000	0.000
516	A	574	ARG	1	0.820	0.898	49.809	-0.043	-0.043	0.000	0.000	0.000	0.000
517	A	575	LYS	1	0.871	0.932	54.245	-0.040	-0.040	0.000	0.000	0.000	0.000
518	A	576	THR	0	0.032	0.012	55.410	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	577	ILE	0	-0.045	-0.014	57.788	0.001	0.001	0.000	0.000	0.000	0.000
520	A	578	VAL	0	0.015	0.008	58.362	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	579	ARG	1	0.777	0.872	61.181	-0.013	-0.013	0.000	0.000	0.000	0.000
522	A	580	MET	0	-0.019	-0.008	63.683	0.000	0.000	0.000	0.000	0.000	0.000
523	A	581	SER	0	-0.017	-0.037	65.257	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	582	ASP	-1	-0.843	-0.893	66.499	0.011	0.011	0.000	0.000	0.000	0.000
525	A	583	PHE	0	-0.047	-0.015	64.170	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	584	LYS	1	0.879	0.917	69.976	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	585	SER	0	0.038	-0.025	72.499	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	586	ASN	0	0.008	-0.013	73.542	0.001	0.001	0.000	0.000	0.000	0.000
529	A	587	GLU	-1	-0.841	-0.884	69.127	0.001	0.001	0.000	0.000	0.000	0.000
530	A	588	TYR	0	0.021	-0.002	67.832	0.000	0.000	0.000	0.000	0.000	0.000
531	A	589	ALA	0	-0.012	-0.011	69.581	0.000	0.000	0.000	0.000	0.000	0.000
532	A	590	ASN	0	-0.034	-0.009	68.218	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	591	LEU	0	-0.029	0.017	63.999	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	592	VAL	0	0.014	0.002	63.563	0.000	0.000	0.000	0.000	0.000	0.000
535	A	593	GLY	0	0.046	-0.004	66.500	0.002	0.002	0.000	0.000	0.000	0.000
536	A	594	GLY	0	-0.018	-0.013	69.351	0.001	0.001	0.000	0.000	0.000	0.000
537	A	595	ASN	0	-0.027	-0.038	70.794	0.001	0.001	0.000	0.000	0.000	0.000
538	A	596	VAL	0	-0.033	0.003	73.467	0.000	0.000	0.000	0.000	0.000	0.000
539	A	597	TYR	0	-0.050	-0.057	71.191	0.001	0.001	0.000	0.000	0.000	0.000
540	A	598	GLU	-1	-0.767	-0.840	72.577	0.008	0.008	0.000	0.000	0.000	0.000
541	A	599	PRO	0	-0.016	-0.009	75.975	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	600	HIS	0	-0.017	-0.016	79.052	0.000	0.000	0.000	0.000	0.000	0.000
543	A	601	GLU	-1	-0.811	-0.864	78.791	0.006	0.006	0.000	0.000	0.000	0.000
544	A	602	GLU	-1	-0.853	-0.920	81.446	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	603	ASN	0	-0.070	-0.038	82.194	0.000	0.000	0.000	0.000	0.000	0.000
546	A	604	PRO	0	0.062	0.026	77.129	0.001	0.001	0.000	0.000	0.000	0.000
547	A	605	MET	0	-0.038	-0.006	77.113	0.001	0.001	0.000	0.000	0.000	0.000
548	A	606	LEU	0	0.002	-0.004	78.157	0.001	0.001	0.000	0.000	0.000	0.000
549	A	607	GLY	0	0.039	0.043	79.391	0.001	0.001	0.000	0.000	0.000	0.000
550	A	608	PHE	0	-0.003	-0.007	75.921	0.002	0.002	0.000	0.000	0.000	0.000
551	A	609	ARG	1	0.805	0.888	72.582	-0.009	-0.009	0.000	0.000	0.000	0.000
552	A	610	GLY	0	0.050	0.022	72.194	0.000	0.000	0.000	0.000	0.000	0.000
553	A	611	ALA	0	0.026	0.012	73.264	0.000	0.000	0.000	0.000	0.000	0.000
554	A	612	ALA	0	-0.024	-0.013	74.667	0.001	0.001	0.000	0.000	0.000	0.000
555	A	613	ARG	1	0.730	0.840	71.988	-0.010	-0.010	0.000	0.000	0.000	0.000
556	A	614	TYR	0	-0.062	-0.059	68.872	0.001	0.001	0.000	0.000	0.000	0.000
557	A	615	VAL	0	-0.011	-0.010	72.909	0.001	0.001	0.000	0.000	0.000	0.000
558	A	616	ALA	0	-0.011	0.021	75.783	0.000	0.000	0.000	0.000	0.000	0.000
559	A	617	ASP	-1	-0.870	-0.951	76.081	0.020	0.020	0.000	0.000	0.000	0.000
560	A	618	ASN	0	0.005	-0.009	76.267	0.001	0.001	0.000	0.000	0.000	0.000
561	A	619	PHE	0	0.009	-0.025	71.919	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	620	LYS	1	0.840	0.947	71.667	-0.020	-0.020	0.000	0.000	0.000	0.000
563	A	621	ASP	-1	-0.821	-0.909	69.677	0.023	0.023	0.000	0.000	0.000	0.000
564	A	622	CYS	0	-0.040	-0.013	67.458	0.000	0.000	0.000	0.000	0.000	0.000
565	A	623	PHE	0	0.037	0.014	66.585	0.001	0.001	0.000	0.000	0.000	0.000
566	A	624	ALA	0	0.033	0.024	66.518	0.002	0.002	0.000	0.000	0.000	0.000
567	A	625	LEU	0	-0.026	-0.008	62.660	0.002	0.002	0.000	0.000	0.000	0.000
568	A	626	GLU	-1	-0.762	-0.857	61.955	0.021	0.021	0.000	0.000	0.000	0.000
569	A	627	CYS	0	-0.049	-0.028	61.872	0.002	0.002	0.000	0.000	0.000	0.000
570	A	628	LYS	1	0.866	0.930	58.955	-0.032	-0.032	0.000	0.000	0.000	0.000
571	A	629	ALA	0	0.003	0.013	57.713	0.003	0.003	0.000	0.000	0.000	0.000
572	A	630	LEU	0	0.026	0.003	57.268	0.003	0.003	0.000	0.000	0.000	0.000
573	A	631	LYS	1	0.781	0.863	58.141	-0.053	-0.053	0.000	0.000	0.000	0.000
574	A	632	ARG	1	0.842	0.905	52.676	-0.040	-0.040	0.000	0.000	0.000	0.000
575	A	633	VAL	0	0.019	0.005	53.413	0.004	0.004	0.000	0.000	0.000	0.000
576	A	634	ARG	1	0.785	0.896	53.657	-0.050	-0.050	0.000	0.000	0.000	0.000
577	A	635	ASP	-1	-0.817	-0.883	54.849	0.061	0.061	0.000	0.000	0.000	0.000
578	A	636	GLU	-1	-0.842	-0.916	52.372	0.063	0.063	0.000	0.000	0.000	0.000
579	A	637	MET	0	0.006	0.009	49.439	0.004	0.004	0.000	0.000	0.000	0.000
580	A	638	GLY	0	-0.015	-0.002	49.459	0.005	0.005	0.000	0.000	0.000	0.000
581	A	639	LEU	0	-0.004	0.015	48.775	0.002	0.002	0.000	0.000	0.000	0.000
582	A	640	THR	0	-0.012	-0.023	52.520	-0.004	-0.004	0.000	0.000	0.000	0.000
583	A	641	ASN	0	-0.039	-0.017	52.930	0.000	0.000	0.000	0.000	0.000	0.000
584	A	642	VAL	0	0.005	0.006	55.646	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	643	GLU	-1	-0.771	-0.839	57.963	0.043	0.043	0.000	0.000	0.000	0.000
586	A	644	ILE	0	0.028	0.016	61.688	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	645	MET	0	-0.029	-0.012	63.792	0.000	0.000	0.000	0.000	0.000	0.000
588	A	646	ILE	0	-0.010	-0.002	66.508	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	647	PRO	0	0.026	0.015	68.573	0.000	0.000	0.000	0.000	0.000	0.000
590	A	648	PHE	0	-0.007	-0.025	71.434	0.001	0.001	0.000	0.000	0.000	0.000
591	A	649	VAL	0	-0.018	0.004	74.147	0.000	0.000	0.000	0.000	0.000	0.000
592	A	650	ARG	1	0.830	0.909	76.767	-0.011	-0.011	0.000	0.000	0.000	0.000
593	A	651	THR	0	-0.050	-0.040	80.420	0.000	0.000	0.000	0.000	0.000	0.000
594	A	652	LEU	0	0.043	0.007	80.285	0.001	0.001	0.000	0.000	0.000	0.000
595	A	653	GLY	0	0.042	0.028	80.597	0.001	0.001	0.000	0.000	0.000	0.000
596	A	654	GLU	-1	-0.753	-0.870	77.798	0.017	0.017	0.000	0.000	0.000	0.000
597	A	655	ALA	0	0.007	0.006	76.104	0.001	0.001	0.000	0.000	0.000	0.000
598	A	656	GLU	-1	-0.897	-0.928	75.910	0.027	0.027	0.000	0.000	0.000	0.000
599	A	657	ALA	0	-0.002	-0.003	77.041	0.001	0.001	0.000	0.000	0.000	0.000
600	A	658	VAL	0	0.030	0.015	71.563	0.001	0.001	0.000	0.000	0.000	0.000
601	A	659	VAL	0	-0.031	-0.014	72.136	0.002	0.002	0.000	0.000	0.000	0.000
602	A	660	LYS	1	0.790	0.887	72.556	-0.026	-0.026	0.000	0.000	0.000	0.000
603	A	661	ALA	0	0.047	0.022	72.394	0.001	0.001	0.000	0.000	0.000	0.000
604	A	662	LEU	0	-0.014	-0.006	66.996	0.001	0.001	0.000	0.000	0.000	0.000
605	A	663	LYS	1	0.879	0.929	68.343	-0.039	-0.039	0.000	0.000	0.000	0.000
606	A	664	GLU	-1	-0.858	-0.913	69.614	0.031	0.031	0.000	0.000	0.000	0.000
607	A	665	ASN	0	-0.033	-0.018	66.226	0.001	0.001	0.000	0.000	0.000	0.000
608	A	666	GLY	0	-0.035	-0.005	65.272	0.002	0.002	0.000	0.000	0.000	0.000
609	A	667	LEU	0	0.009	0.011	62.095	0.003	0.003	0.000	0.000	0.000	0.000
610	A	668	GLU	-1	-0.802	-0.896	65.650	0.043	0.043	0.000	0.000	0.000	0.000
611	A	669	ARG	1	0.879	0.927	66.108	-0.035	-0.035	0.000	0.000	0.000	0.000
612	A	670	GLY	0	-0.015	0.001	65.675	0.000	0.000	0.000	0.000	0.000	0.000
613	A	671	LYS	1	0.789	0.882	63.296	-0.046	-0.046	0.000	0.000	0.000	0.000
614	A	672	ASN	0	-0.030	-0.033	56.690	0.001	0.001	0.000	0.000	0.000	0.000
615	A	673	GLY	0	0.045	0.024	59.842	0.000	0.000	0.000	0.000	0.000	0.000
616	A	674	LEU	0	-0.051	-0.006	61.819	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	675	ARG	1	0.804	0.878	62.899	-0.042	-0.042	0.000	0.000	0.000	0.000
618	A	676	LEU	0	-0.016	-0.010	64.523	0.000	0.000	0.000	0.000	0.000	0.000
619	A	677	ILE	0	-0.022	-0.008	65.734	0.000	0.000	0.000	0.000	0.000	0.000
620	A	678	MET	0	0.002	0.018	68.536	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	679	MET	0	-0.028	-0.008	69.766	0.000	0.000	0.000	0.000	0.000	0.000
622	A	680	CYS	0	-0.051	-0.011	71.551	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	681	GLU	-1	-0.753	-0.902	73.327	0.012	0.012	0.000	0.000	0.000	0.000
624	A	682	LEU	0	0.052	0.040	76.044	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	683	PRO	0	0.034	0.002	79.656	0.001	0.001	0.000	0.000	0.000	0.000
626	A	684	SER	0	-0.031	-0.022	82.100	0.001	0.001	0.000	0.000	0.000	0.000
627	A	685	ASN	0	0.010	-0.011	77.495	0.000	0.000	0.000	0.000	0.000	0.000
628	A	686	ALA	0	0.042	0.033	79.523	0.001	0.001	0.000	0.000	0.000	0.000
629	A	687	VAL	0	-0.016	-0.024	81.300	0.001	0.001	0.000	0.000	0.000	0.000
630	A	688	LEU	0	-0.045	-0.013	83.334	0.000	0.000	0.000	0.000	0.000	0.000
631	A	689	ALA	0	0.035	0.036	79.297	0.001	0.001	0.000	0.000	0.000	0.000
632	A	690	GLU	-1	-0.786	-0.898	79.387	0.027	0.027	0.000	0.000	0.000	0.000
633	A	691	GLN	0	0.006	0.010	80.909	0.001	0.001	0.000	0.000	0.000	0.000
634	A	692	PHE	0	0.040	0.004	77.566	0.001	0.001	0.000	0.000	0.000	0.000
635	A	693	LEU	0	-0.013	0.011	74.003	0.001	0.001	0.000	0.000	0.000	0.000
636	A	694	GLN	0	-0.071	-0.038	75.570	0.002	0.002	0.000	0.000	0.000	0.000
637	A	695	TYR	0	-0.061	-0.049	75.417	0.002	0.002	0.000	0.000	0.000	0.000
638	A	696	PHE	0	-0.011	-0.002	70.536	0.001	0.001	0.000	0.000	0.000	0.000
639	A	697	ASP	-1	-0.796	-0.893	68.042	0.040	0.040	0.000	0.000	0.000	0.000
640	A	698	GLY	0	0.044	-0.001	69.294	0.001	0.001	0.000	0.000	0.000	0.000
641	A	699	PHE	0	-0.017	-0.013	70.530	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	700	SER	0	0.026	0.002	65.886	0.001	0.001	0.000	0.000	0.000	0.000
643	A	701	ILE	0	-0.019	-0.015	69.129	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	702	GLY	0	0.048	0.023	70.961	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	703	SER	0	-0.043	-0.051	71.964	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	704	ASN	0	0.040	0.032	71.728	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	705	ASP	-1	-0.739	-0.859	73.807	0.006	0.006	0.000	0.000	0.000	0.000
648	A	706	MET	0	0.008	0.026	75.837	0.000	0.000	0.000	0.000	0.000	0.000
649	A	707	THR	0	-0.017	-0.010	76.725	0.000	0.000	0.000	0.000	0.000	0.000
650	A	708	GLN	0	-0.011	-0.010	75.867	-0.002	-0.002	0.000	0.000	0.000	0.000
651	A	709	LEU	0	-0.036	-0.022	79.216	0.000	0.000	0.000	0.000	0.000	0.000
652	A	710	THR	0	-0.081	-0.055	81.360	0.000	0.000	0.000	0.000	0.000	0.000
653	A	711	LEU	0	-0.058	-0.028	81.819	0.000	0.000	0.000	0.000	0.000	0.000
654	A	712	GLY	0	-0.029	0.008	84.130	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	713	LEU	0	-0.066	-0.035	81.795	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	714	ASP	-1	-0.832	-0.918	78.646	-0.002	-0.002	0.000	0.000	0.000	0.000
657	A	715	ARG	1	0.853	0.895	73.033	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	716	ASP	-1	-0.887	-0.937	73.772	-0.005	-0.005	0.000	0.000	0.000	0.000
659	A	717	SER	0	-0.042	-0.022	76.632	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	718	GLY	0	0.024	0.002	79.530	0.000	0.000	0.000	0.000	0.000	0.000
661	A	719	LEU	0	-0.084	-0.032	80.659	0.000	0.000	0.000	0.000	0.000	0.000
662	A	720	VAL	0	-0.017	-0.024	83.302	0.000	0.000	0.000	0.000	0.000	0.000
663	A	721	SER	0	-0.018	0.004	78.576	0.000	0.000	0.000	0.000	0.000	0.000
664	A	722	GLU	-1	-0.931	-0.954	80.309	-0.007	-0.007	0.000	0.000	0.000	0.000
665	A	723	SER	0	-0.059	-0.030	82.012	0.001	0.001	0.000	0.000	0.000	0.000
666	A	724	PHE	0	-0.057	-0.032	75.361	0.001	0.001	0.000	0.000	0.000	0.000
667	A	725	ASP	-1	-0.828	-0.909	78.669	0.002	0.002	0.000	0.000	0.000	0.000
668	A	726	GLU	-1	-0.803	-0.891	73.017	0.006	0.006	0.000	0.000	0.000	0.000
669	A	727	ARG	1	0.792	0.880	76.067	0.000	0.000	0.000	0.000	0.000	0.000
670	A	728	ASN	0	0.059	0.030	78.886	0.001	0.001	0.000	0.000	0.000	0.000
671	A	729	PRO	0	0.005	-0.012	82.451	0.001	0.001	0.000	0.000	0.000	0.000
672	A	730	ALA	0	0.019	0.015	84.697	0.001	0.001	0.000	0.000	0.000	0.000
673	A	731	VAL	0	0.025	0.013	78.685	0.001	0.001	0.000	0.000	0.000	0.000
674	A	732	LYS	1	0.878	0.954	78.888	-0.008	-0.008	0.000	0.000	0.000	0.000
675	A	733	VAL	0	0.009	0.011	81.141	0.001	0.001	0.000	0.000	0.000	0.000
676	A	734	MET	0	-0.026	-0.009	81.008	0.002	0.002	0.000	0.000	0.000	0.000
677	A	735	LEU	0	-0.013	-0.016	75.398	0.001	0.001	0.000	0.000	0.000	0.000
678	A	736	HIS	0	-0.036	-0.036	77.968	0.001	0.001	0.000	0.000	0.000	0.000
679	A	737	LEU	0	-0.028	-0.006	79.854	0.001	0.001	0.000	0.000	0.000	0.000
680	A	738	ALA	0	0.029	0.016	76.317	0.001	0.001	0.000	0.000	0.000	0.000
681	A	739	ILE	0	0.002	0.011	73.369	0.002	0.002	0.000	0.000	0.000	0.000
682	A	740	SER	0	0.005	-0.001	76.027	0.002	0.002	0.000	0.000	0.000	0.000
683	A	741	ALA	0	-0.017	-0.007	78.583	0.001	0.001	0.000	0.000	0.000	0.000
684	A	742	CYS	0	-0.049	-0.030	73.222	0.002	0.002	0.000	0.000	0.000	0.000
685	A	743	ARG	1	0.868	0.928	71.312	-0.026	-0.026	0.000	0.000	0.000	0.000
686	A	744	LYS	1	0.753	0.871	75.571	-0.025	-0.025	0.000	0.000	0.000	0.000
687	A	745	GLN	0	-0.029	-0.009	75.851	0.000	0.000	0.000	0.000	0.000	0.000
688	A	746	ASN	0	-0.078	-0.037	72.108	0.002	0.002	0.000	0.000	0.000	0.000
689	A	747	LYS	1	0.805	0.901	70.630	-0.032	-0.032	0.000	0.000	0.000	0.000
690	A	748	TYR	0	0.006	0.011	64.462	0.000	0.000	0.000	0.000	0.000	0.000
691	A	749	VAL	0	0.014	-0.005	68.775	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	750	GLY	0	0.065	0.051	67.396	0.000	0.000	0.000	0.000	0.000	0.000
693	A	751	ILE	0	-0.046	-0.019	68.027	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	752	CYS	0	-0.052	-0.011	66.678	0.001	0.001	0.000	0.000	0.000	0.000
695	A	753	GLY	0	0.066	0.030	67.179	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	754	GLN	0	0.045	0.021	63.790	0.003	0.003	0.000	0.000	0.000	0.000
697	A	755	GLY	0	0.065	0.050	67.623	0.000	0.000	0.000	0.000	0.000	0.000
698	A	756	PRO	0	-0.017	-0.036	68.108	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	757	SER	0	-0.026	-0.018	64.631	0.000	0.000	0.000	0.000	0.000	0.000
700	A	758	ASP	-1	-0.894	-0.957	67.284	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	759	HIS	0	-0.012	0.004	69.698	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	760	PRO	0	0.077	0.044	68.833	0.002	0.002	0.000	0.000	0.000	0.000
703	A	761	ASP	-1	-0.844	-0.926	70.841	0.007	0.007	0.000	0.000	0.000	0.000
704	A	762	PHE	0	-0.089	-0.039	73.207	0.001	0.001	0.000	0.000	0.000	0.000
705	A	763	ALA	0	0.033	0.011	69.036	0.002	0.002	0.000	0.000	0.000	0.000
706	A	764	LYS	1	0.774	0.886	71.101	-0.006	-0.006	0.000	0.000	0.000	0.000
707	A	765	TRP	0	0.049	0.019	72.934	0.001	0.001	0.000	0.000	0.000	0.000
708	A	766	LEU	0	0.004	0.003	71.314	0.001	0.001	0.000	0.000	0.000	0.000
709	A	767	VAL	0	-0.029	-0.012	69.232	0.002	0.002	0.000	0.000	0.000	0.000
710	A	768	GLU	-1	-0.969	-0.979	71.996	0.015	0.015	0.000	0.000	0.000	0.000
711	A	769	GLU	-1	-0.847	-0.917	75.419	0.018	0.018	0.000	0.000	0.000	0.000
712	A	770	GLY	0	-0.008	0.006	72.455	0.001	0.001	0.000	0.000	0.000	0.000
713	A	771	ILE	0	-0.029	-0.009	68.842	0.002	0.002	0.000	0.000	0.000	0.000
714	A	772	GLU	-1	-0.848	-0.914	64.766	0.037	0.037	0.000	0.000	0.000	0.000
715	A	773	SER	0	-0.035	-0.033	63.932	0.001	0.001	0.000	0.000	0.000	0.000
716	A	774	VAL	0	0.044	0.013	64.425	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	775	SER	0	-0.030	-0.017	62.650	0.002	0.002	0.000	0.000	0.000	0.000
718	A	776	LEU	0	0.000	0.004	61.697	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	777	ASN	0	0.036	0.009	60.143	0.004	0.004	0.000	0.000	0.000	0.000
720	A	778	PRO	0	0.013	-0.008	54.782	0.000	0.000	0.000	0.000	0.000	0.000
721	A	779	ASP	-1	-0.916	-0.960	56.553	-0.003	-0.003	0.000	0.000	0.000	0.000
722	A	780	THR	0	0.024	0.033	57.663	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	781	VAL	0	-0.023	0.005	56.941	0.002	0.002	0.000	0.000	0.000	0.000
724	A	782	ILE	0	0.018	0.009	54.052	0.002	0.002	0.000	0.000	0.000	0.000
725	A	783	GLU	-1	-0.815	-0.924	57.704	0.002	0.002	0.000	0.000	0.000	0.000
726	A	784	THR	0	0.018	0.006	60.695	0.000	0.000	0.000	0.000	0.000	0.000
727	A	785	TRP	0	-0.069	-0.032	56.925	0.001	0.001	0.000	0.000	0.000	0.000
728	A	786	LEU	0	-0.043	-0.033	56.880	0.002	0.002	0.000	0.000	0.000	0.000
729	A	787	TYR	0	-0.070	-0.051	60.971	0.000	0.000	0.000	0.000	0.000	0.000
730	A	788	LEU	0	0.024	-0.004	64.579	0.001	0.001	0.000	0.000	0.000	0.000
731	A	789	ALA	0	-0.042	-0.026	61.781	0.001	0.001	0.000	0.000	0.000	0.000
732	A	790	ASN	0	-0.069	-0.030	63.700	0.001	0.001	0.000	0.000	0.000	0.000
733	A	791	GLU	-1	-0.789	-0.863	65.063	0.008	0.008	0.000	0.000	0.000	0.000
734	A	792	LEU	0	-0.090	-0.026	64.675	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)