FMO DATABASE

FMODB ID: VK5N1

Calculation Name: 4WVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WVM

Chain ID: A

ChEMBL ID:

UniProt ID: Q98989

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	625
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12475423.164029
FMO2-HF: Nuclear repulsion	12225599.019811
FMO2-HF: Total energy	-249824.144218
FMO2-MP2: Total energy	-250557.523709

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:ASP)

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

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.
-115.26	-108.86	1.559	-3.621	-4.338	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.971

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	-0.006	0.002	3.817	-0.296	1.357	-0.021	-0.655	-0.977	0.003
4	A	7	MET	0	-0.029	-0.018	5.739	-5.146	-5.146	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.009	0.018	9.535	0.977	0.977	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.048	-0.036	12.790	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.026	-0.013	14.219	-1.305	-1.305	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.012	-0.002	17.570	0.234	0.234	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.895	0.983	13.555	-20.202	-20.202	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.013	0.002	17.320	1.008	1.008	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.039	-0.014	11.623	0.628	0.628	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.011	0.002	14.364	-0.943	-0.943	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.016	-0.013	10.810	1.192	1.192	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.040	0.024	10.909	-1.802	-1.802	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.085	-0.007	12.086	-0.846	-0.846	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.058	0.028	11.562	2.415	2.415	0.000	0.000	0.000	0.000
17	A	20	TYR	0	0.003	0.002	9.939	-1.424	-1.424	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.719	-0.868	11.987	18.969	18.969	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.066	-0.044	11.662	0.696	0.696	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.929	0.974	12.891	-14.957	-14.957	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.835	0.921	10.183	-23.687	-23.687	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.836	-0.902	15.151	14.801	14.801	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.871	0.923	14.618	-16.352	-16.352	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.014	0.019	15.149	-1.058	-1.058	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.019	0.006	16.268	0.658	0.658	0.000	0.000	0.000	0.000
26	A	44	SER	0	0.021	-0.001	13.090	-0.288	-0.288	0.000	0.000	0.000	0.000
27	A	45	SER	0	-0.043	-0.025	13.784	1.488	1.488	0.000	0.000	0.000	0.000
28	A	46	ASN	0	0.017	0.021	13.222	-0.808	-0.808	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.038	-0.032	16.176	0.689	0.689	0.000	0.000	0.000	0.000
30	A	48	GLN	0	-0.033	-0.022	14.033	1.698	1.698	0.000	0.000	0.000	0.000
31	A	49	ARG	1	0.905	0.948	18.706	-14.084	-14.084	0.000	0.000	0.000	0.000
32	A	50	SER	0	0.046	0.039	20.675	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.025	-0.019	22.255	0.302	0.302	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.884	-0.929	20.435	14.671	14.671	0.000	0.000	0.000	0.000
35	A	53	PHE	0	0.006	-0.002	24.496	0.186	0.186	0.000	0.000	0.000	0.000
36	A	54	LYS	1	0.919	0.954	20.648	-13.723	-13.723	0.000	0.000	0.000	0.000
37	A	55	ILE	0	0.036	0.040	25.548	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	56	VAL	0	-0.050	-0.025	24.902	0.266	0.266	0.000	0.000	0.000	0.000
39	A	57	ALA	0	0.081	0.040	27.498	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	58	SER	0	0.010	0.006	28.101	-0.312	-0.312	0.000	0.000	0.000	0.000
41	A	59	ASP	-1	-0.777	-0.907	27.997	10.775	10.775	0.000	0.000	0.000	0.000
42	A	60	SER	0	-0.021	-0.005	27.031	0.242	0.242	0.000	0.000	0.000	0.000
43	A	61	THR	0	0.074	0.014	24.445	0.222	0.222	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.884	-0.931	22.191	12.763	12.763	0.000	0.000	0.000	0.000
45	A	63	SER	0	0.008	0.008	21.772	0.512	0.512	0.000	0.000	0.000	0.000
46	A	64	LYS	1	0.819	0.928	22.845	-10.869	-10.869	0.000	0.000	0.000	0.000
47	A	65	SER	0	-0.006	-0.024	18.571	0.597	0.597	0.000	0.000	0.000	0.000
48	A	66	SER	0	-0.010	-0.009	17.991	0.842	0.842	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.080	-0.025	18.682	0.482	0.482	0.000	0.000	0.000	0.000
50	A	68	MET	0	-0.033	0.000	18.146	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.902	-0.938	13.542	19.860	19.860	0.000	0.000	0.000	0.000
52	A	70	ILE	0	-0.084	-0.034	13.346	1.507	1.507	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.860	-0.922	10.371	20.865	20.865	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.033	0.004	13.669	-0.975	-0.975	0.000	0.000	0.000	0.000
55	A	73	SER	0	-0.009	-0.018	12.157	-0.749	-0.749	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.009	0.015	13.114	-0.617	-0.617	0.000	0.000	0.000	0.000
57	A	75	GLY	0	0.066	0.039	15.087	-0.898	-0.898	0.000	0.000	0.000	0.000
58	A	76	VAL	0	-0.014	-0.018	18.010	-0.810	-0.810	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.015	-0.042	16.393	-0.508	-0.508	0.000	0.000	0.000	0.000
60	A	78	PHE	0	-0.029	-0.011	18.791	-0.419	-0.419	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.015	-0.001	20.689	-0.618	-0.618	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.031	-0.010	22.381	-0.585	-0.585	0.000	0.000	0.000	0.000
63	A	81	GLY	0	-0.023	-0.009	23.010	-0.353	-0.353	0.000	0.000	0.000	0.000
64	A	82	LEU	0	-0.048	-0.016	19.594	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	83	VAL	0	-0.041	-0.008	16.511	0.417	0.417	0.000	0.000	0.000	0.000
66	A	84	GLU	-1	-0.902	-0.938	19.435	13.071	13.071	0.000	0.000	0.000	0.000
67	A	85	VAL	0	-0.028	-0.036	19.852	0.797	0.797	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.046	-0.004	21.792	-0.463	-0.463	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.050	0.018	22.946	0.391	0.391	0.000	0.000	0.000	0.000
70	A	88	SER	0	-0.035	-0.025	21.906	-0.338	-0.338	0.000	0.000	0.000	0.000
71	A	89	ALA	0	0.013	-0.008	20.644	-0.289	-0.289	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.911	0.963	22.446	-11.695	-11.695	0.000	0.000	0.000	0.000
73	A	91	TYR	0	0.023	0.007	23.643	-0.305	-0.305	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.013	-0.009	20.159	-0.356	-0.356	0.000	0.000	0.000	0.000
75	A	93	ASN	0	0.019	0.003	24.756	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	94	ASN	0	-0.056	-0.008	27.724	-0.520	-0.520	0.000	0.000	0.000	0.000
77	A	95	THR	0	-0.001	-0.004	29.697	0.056	0.056	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.941	0.991	31.759	-8.923	-8.923	0.000	0.000	0.000	0.000
79	A	97	LYS	1	0.934	0.984	34.764	-7.639	-7.639	0.000	0.000	0.000	0.000
80	A	98	TYR	0	0.024	0.001	37.915	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	99	GLN	0	-0.044	-0.054	37.711	0.368	0.368	0.000	0.000	0.000	0.000
82	A	100	ASN	0	0.048	0.021	39.398	0.171	0.171	0.000	0.000	0.000	0.000
83	A	101	GLN	0	0.003	0.037	37.310	0.210	0.210	0.000	0.000	0.000	0.000
84	A	102	SER	0	-0.049	-0.069	37.646	0.235	0.235	0.000	0.000	0.000	0.000
85	A	103	ARG	1	0.704	0.817	31.811	-9.422	-9.422	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.003	0.014	32.191	0.225	0.225	0.000	0.000	0.000	0.000
87	A	105	THR	0	-0.017	-0.019	28.038	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	106	LEU	0	0.011	0.020	29.005	0.220	0.220	0.000	0.000	0.000	0.000
89	A	107	LYS	1	0.855	0.915	18.786	-15.431	-15.431	0.000	0.000	0.000	0.000
90	A	108	TYR	0	0.047	0.022	25.566	0.107	0.107	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.935	0.935	17.143	-16.377	-16.377	0.000	0.000	0.000	0.000
92	A	110	ALA	0	0.051	0.036	21.581	-0.275	-0.275	0.000	0.000	0.000	0.000
93	A	111	THR	0	0.000	0.020	16.184	0.786	0.786	0.000	0.000	0.000	0.000
94	A	112	THR	0	0.022	-0.020	18.525	-0.684	-0.684	0.000	0.000	0.000	0.000
95	A	113	VAL	0	0.013	0.016	16.694	-0.343	-0.343	0.000	0.000	0.000	0.000
96	A	114	TYR	0	0.017	0.027	7.021	-1.062	-1.062	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.928	0.960	12.771	-19.058	-19.058	0.000	0.000	0.000	0.000
98	A	116	GLN	0	0.050	0.010	8.345	5.426	5.426	0.000	0.000	0.000	0.000
99	A	117	PHE	0	0.001	0.021	8.515	-1.291	-1.291	0.000	0.000	0.000	0.000
100	A	138	THR	0	-0.008	-0.002	10.151	-1.165	-1.165	0.000	0.000	0.000	0.000
101	A	139	HIS	0	-0.086	-0.056	5.077	-0.593	-0.593	0.000	0.000	0.000	0.000
102	A	140	VAL	0	0.026	0.014	7.308	-3.600	-3.600	0.000	0.000	0.000	0.000
103	A	141	VAL	0	-0.058	-0.002	6.724	6.327	6.327	0.000	0.000	0.000	0.000
104	A	142	THR	0	0.017	0.011	3.771	-6.718	-6.419	0.000	-0.156	-0.143	0.001
105	A	143	SER	0	0.036	0.015	5.371	-6.337	-6.337	0.000	0.000	0.000	0.000
106	A	144	ILE	0	0.000	-0.003	7.493	1.901	1.901	0.000	0.000	0.000	0.000
107	A	145	LEU	0	-0.035	-0.006	10.285	-1.403	-1.403	0.000	0.000	0.000	0.000
108	A	146	TYR	0	-0.035	-0.030	12.578	-0.361	-0.361	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.014	-0.017	16.192	-0.263	-0.263	0.000	0.000	0.000	0.000
110	A	148	ALA	0	0.048	0.043	18.979	0.328	0.328	0.000	0.000	0.000	0.000
111	A	149	ASN	0	-0.028	-0.018	19.743	0.330	0.330	0.000	0.000	0.000	0.000
112	A	150	ALA	0	0.017	0.001	22.818	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	151	PHE	0	-0.043	-0.024	21.957	0.171	0.171	0.000	0.000	0.000	0.000
114	A	152	PHE	0	0.040	0.012	27.463	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	153	VAL	0	-0.033	-0.033	29.646	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	154	SER	0	0.025	0.014	32.101	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	155	ASP	-1	-0.853	-0.918	35.448	8.947	8.947	0.000	0.000	0.000	0.000
118	A	156	SER	0	0.044	0.016	37.767	-0.185	-0.185	0.000	0.000	0.000	0.000
119	A	157	ASP	-1	-0.902	-0.948	41.041	7.001	7.001	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.762	0.842	43.577	-6.686	-6.686	0.000	0.000	0.000	0.000
121	A	159	VAL	0	-0.003	0.013	44.758	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.673	-0.816	41.502	7.714	7.714	0.000	0.000	0.000	0.000
123	A	161	ASP	-1	-0.867	-0.933	45.778	6.301	6.301	0.000	0.000	0.000	0.000
124	A	162	THR	0	-0.044	-0.018	48.027	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	163	ASN	0	-0.082	-0.032	46.266	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	164	LEU	0	-0.001	0.000	47.596	0.081	0.081	0.000	0.000	0.000	0.000
127	A	165	GLN	0	-0.010	-0.017	45.864	0.084	0.084	0.000	0.000	0.000	0.000
128	A	166	ASP	-1	-0.850	-0.934	39.723	7.803	7.803	0.000	0.000	0.000	0.000
129	A	167	ILE	0	0.023	0.016	41.115	0.052	0.052	0.000	0.000	0.000	0.000
130	A	168	GLN	0	0.006	0.017	33.644	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	169	GLY	0	0.007	-0.011	37.008	0.195	0.195	0.000	0.000	0.000	0.000
132	A	170	LYS	1	0.919	0.952	38.071	-6.873	-6.873	0.000	0.000	0.000	0.000
133	A	171	MET	0	-0.007	0.016	36.443	0.007	0.007	0.000	0.000	0.000	0.000
134	A	172	GLU	-1	-0.923	-0.964	33.276	9.411	9.411	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.026	-0.004	35.355	0.159	0.159	0.000	0.000	0.000	0.000
136	A	174	ALA	0	0.017	0.014	37.900	0.011	0.011	0.000	0.000	0.000	0.000
137	A	175	ILE	0	-0.025	-0.022	32.797	0.075	0.075	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.905	0.931	32.528	-9.011	-9.011	0.000	0.000	0.000	0.000
139	A	177	LYS	1	0.875	0.943	33.982	-7.654	-7.654	0.000	0.000	0.000	0.000
140	A	178	ILE	0	-0.003	0.023	33.559	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	179	PRO	0	-0.060	-0.043	30.818	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	180	THR	0	-0.064	-0.015	33.240	0.035	0.035	0.000	0.000	0.000	0.000
143	A	181	ILE	0	-0.033	-0.012	36.018	-0.217	-0.217	0.000	0.000	0.000	0.000
144	A	182	SER	0	0.012	-0.015	37.693	0.203	0.203	0.000	0.000	0.000	0.000
145	A	183	ILE	0	-0.041	-0.006	40.113	-0.258	-0.258	0.000	0.000	0.000	0.000
146	A	191	LEU	0	-0.037	-0.034	41.911	0.028	0.028	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.033	-0.001	45.322	-0.160	-0.160	0.000	0.000	0.000	0.000
148	A	193	ASP	-1	-0.848	-0.917	47.561	6.186	6.186	0.000	0.000	0.000	0.000
149	A	194	GLU	-1	-0.936	-0.976	47.770	6.519	6.519	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.829	-0.922	42.841	7.477	7.477	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.884	0.939	44.627	-6.656	-6.656	0.000	0.000	0.000	0.000
152	A	197	SER	0	-0.032	-0.026	46.545	0.015	0.015	0.000	0.000	0.000	0.000
153	A	198	LEU	0	0.026	0.013	41.152	0.028	0.028	0.000	0.000	0.000	0.000
154	A	199	ALA	0	-0.005	-0.019	41.959	0.089	0.089	0.000	0.000	0.000	0.000
155	A	200	SER	0	-0.056	-0.026	42.893	0.056	0.056	0.000	0.000	0.000	0.000
156	A	201	ASN	0	-0.058	-0.014	45.319	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	202	LEU	0	-0.028	0.008	38.832	0.115	0.115	0.000	0.000	0.000	0.000
158	A	203	SER	0	-0.006	0.010	39.937	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	204	CYS	0	-0.002	0.002	35.231	0.336	0.336	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.929	0.971	32.611	-9.632	-9.632	0.000	0.000	0.000	0.000
161	A	206	PHE	0	0.032	0.018	29.337	0.269	0.269	0.000	0.000	0.000	0.000
162	A	207	HIS	0	-0.070	-0.036	26.997	-0.234	-0.234	0.000	0.000	0.000	0.000
163	A	208	GLY	0	0.067	0.011	25.840	0.315	0.315	0.000	0.000	0.000	0.000
164	A	209	ASP	-1	-0.880	-0.915	22.115	14.344	14.344	0.000	0.000	0.000	0.000
165	A	210	PHE	0	0.023	0.006	24.916	0.216	0.216	0.000	0.000	0.000	0.000
166	A	211	LEU	0	-0.021	-0.005	28.070	-0.157	-0.157	0.000	0.000	0.000	0.000
167	A	212	LEU	0	-0.018	-0.010	31.047	0.031	0.031	0.000	0.000	0.000	0.000
168	A	213	GLU	-1	-0.899	-0.940	33.989	8.953	8.953	0.000	0.000	0.000	0.000
169	A	214	SER	0	-0.021	-0.025	37.030	-0.299	-0.299	0.000	0.000	0.000	0.000
170	A	215	LEU	0	-0.004	-0.003	33.752	0.287	0.287	0.000	0.000	0.000	0.000
171	A	216	PRO	0	-0.030	-0.004	34.646	-0.214	-0.214	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.004	-0.006	37.025	0.084	0.084	0.000	0.000	0.000	0.000
173	A	218	THR	0	0.035	0.030	39.751	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	219	PHE	0	0.072	0.029	38.274	0.223	0.223	0.000	0.000	0.000	0.000
175	A	220	GLU	-1	-0.850	-0.945	39.126	7.172	7.172	0.000	0.000	0.000	0.000
176	A	221	ASP	-1	-0.873	-0.939	39.437	7.862	7.862	0.000	0.000	0.000	0.000
177	A	222	ALA	0	0.019	-0.009	35.085	0.213	0.213	0.000	0.000	0.000	0.000
178	A	223	VAL	0	-0.010	0.008	35.317	0.271	0.271	0.000	0.000	0.000	0.000
179	A	224	LYS	1	0.947	0.969	36.417	-7.332	-7.332	0.000	0.000	0.000	0.000
180	A	225	THR	0	0.012	0.016	33.140	0.135	0.135	0.000	0.000	0.000	0.000
181	A	226	TYR	0	0.007	-0.013	29.040	0.463	0.463	0.000	0.000	0.000	0.000
182	A	227	GLN	0	-0.030	-0.008	32.291	0.151	0.151	0.000	0.000	0.000	0.000
183	A	228	THR	0	0.017	0.007	34.208	0.046	0.046	0.000	0.000	0.000	0.000
184	A	229	LEU	0	-0.061	-0.025	28.553	0.191	0.191	0.000	0.000	0.000	0.000
185	A	230	PRO	0	-0.068	-0.024	28.361	0.377	0.377	0.000	0.000	0.000	0.000
186	A	231	THR	0	-0.044	-0.001	28.984	0.272	0.272	0.000	0.000	0.000	0.000
187	A	239	ASN	0	-0.026	-0.029	24.280	0.110	0.110	0.000	0.000	0.000	0.000
188	A	240	SER	0	0.015	0.005	21.088	0.187	0.187	0.000	0.000	0.000	0.000
189	A	241	VAL	0	0.053	0.038	19.487	0.198	0.198	0.000	0.000	0.000	0.000
190	A	242	PRO	0	-0.035	-0.013	14.036	0.339	0.339	0.000	0.000	0.000	0.000
191	A	243	MET	0	0.021	0.027	14.970	-0.794	-0.794	0.000	0.000	0.000	0.000
192	A	244	LYS	1	0.938	0.980	8.708	-29.790	-29.790	0.000	0.000	0.000	0.000
193	A	245	VAL	0	0.029	0.020	8.999	0.156	0.156	0.000	0.000	0.000	0.000
194	A	246	TRP	0	0.014	-0.003	3.435	-9.518	-7.846	0.049	-0.852	-0.868	0.007
195	A	247	LEU	0	-0.040	-0.025	4.335	-3.569	-3.262	-0.001	-0.060	-0.246	0.000
196	A	248	ALA	0	0.063	0.021	2.514	8.403	10.750	1.529	-1.834	-2.043	-0.008
197	A	249	PRO	0	0.012	0.018	4.029	-8.927	-8.805	0.003	-0.064	-0.061	0.000
198	A	265	ASN	0	0.046	0.041	16.544	0.811	0.811	0.000	0.000	0.000	0.000
199	A	266	VAL	0	0.024	-0.003	17.332	0.406	0.406	0.000	0.000	0.000	0.000
200	A	267	SER	0	0.004	-0.016	19.127	-0.242	-0.242	0.000	0.000	0.000	0.000
201	A	268	LYS	1	0.868	0.928	22.172	-11.251	-11.251	0.000	0.000	0.000	0.000
202	A	269	VAL	0	0.034	0.035	18.429	-0.345	-0.345	0.000	0.000	0.000	0.000
203	A	270	ARG	1	1.033	1.016	21.891	-12.148	-12.148	0.000	0.000	0.000	0.000
204	A	271	ARG	1	0.993	1.018	24.610	-10.423	-10.423	0.000	0.000	0.000	0.000
205	A	272	ILE	0	0.002	0.011	24.271	-0.358	-0.358	0.000	0.000	0.000	0.000
206	A	273	HIS	0	-0.010	-0.020	21.374	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	274	THR	0	0.013	0.001	26.165	-0.285	-0.285	0.000	0.000	0.000	0.000
208	A	275	THR	0	-0.005	-0.006	29.457	-0.409	-0.409	0.000	0.000	0.000	0.000
209	A	276	LEU	0	0.042	0.003	27.142	-0.278	-0.278	0.000	0.000	0.000	0.000
210	A	277	GLU	-1	-0.977	-0.979	28.587	10.146	10.146	0.000	0.000	0.000	0.000
211	A	278	GLU	-1	-0.926	-0.973	31.064	8.470	8.470	0.000	0.000	0.000	0.000
212	A	279	LEU	0	-0.009	-0.001	32.330	-0.281	-0.281	0.000	0.000	0.000	0.000
213	A	280	HIS	0	0.006	-0.025	30.163	-0.256	-0.256	0.000	0.000	0.000	0.000
214	A	281	LYS	1	0.904	0.969	33.141	-9.224	-9.224	0.000	0.000	0.000	0.000
215	A	282	LEU	0	0.024	0.022	36.684	-0.200	-0.200	0.000	0.000	0.000	0.000
216	A	283	LYS	1	0.948	0.986	34.488	-9.082	-9.082	0.000	0.000	0.000	0.000
217	A	284	ARG	1	0.910	0.957	32.761	-9.102	-9.102	0.000	0.000	0.000	0.000
218	A	285	ARG	1	0.784	0.896	39.091	-7.001	-7.001	0.000	0.000	0.000	0.000
219	A	286	ALA	0	0.013	0.001	42.148	-0.180	-0.180	0.000	0.000	0.000	0.000
220	A	287	ASN	0	-0.055	-0.035	39.765	0.051	0.051	0.000	0.000	0.000	0.000
221	A	288	GLU	-1	-0.882	-0.950	42.916	6.989	6.989	0.000	0.000	0.000	0.000
222	A	289	ALA	0	0.002	0.011	44.914	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	290	MET	0	-0.052	-0.019	45.993	-0.212	-0.212	0.000	0.000	0.000	0.000
224	A	291	ASP	-1	-0.837	-0.897	46.206	6.640	6.640	0.000	0.000	0.000	0.000
225	A	292	VAL	0	-0.038	-0.002	48.247	-0.147	-0.147	0.000	0.000	0.000	0.000
226	A	293	LYS	1	0.999	0.983	51.905	-5.495	-5.495	0.000	0.000	0.000	0.000
227	A	294	LEU	0	-0.050	-0.040	54.814	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	295	VAL	0	0.065	0.034	51.147	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	296	GLN	0	0.013	0.012	49.631	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	297	ARG	1	0.898	0.958	54.573	-5.389	-5.389	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.048	-0.005	57.175	-0.119	-0.119	0.000	0.000	0.000	0.000
232	A	299	PRO	0	0.123	0.049	55.958	0.089	0.089	0.000	0.000	0.000	0.000
233	A	300	LEU	0	0.025	0.027	55.576	0.057	0.057	0.000	0.000	0.000	0.000
234	A	301	ILE	0	-0.026	-0.012	53.653	0.064	0.064	0.000	0.000	0.000	0.000
235	A	302	HIS	0	-0.027	-0.022	49.898	0.179	0.179	0.000	0.000	0.000	0.000
236	A	303	ASP	-1	-0.856	-0.950	50.820	6.090	6.090	0.000	0.000	0.000	0.000
237	A	304	LYS	1	0.842	0.955	50.814	-5.689	-5.689	0.000	0.000	0.000	0.000
238	A	305	ILE	0	0.012	-0.007	46.828	0.128	0.128	0.000	0.000	0.000	0.000
239	A	306	SER	0	-0.030	-0.013	46.576	0.238	0.238	0.000	0.000	0.000	0.000
240	A	307	ASN	0	0.053	0.029	45.844	0.255	0.255	0.000	0.000	0.000	0.000
241	A	308	PHE	0	0.025	0.010	42.419	0.169	0.169	0.000	0.000	0.000	0.000
242	A	309	GLN	0	-0.044	-0.033	42.375	0.218	0.218	0.000	0.000	0.000	0.000
243	A	310	GLN	0	0.016	0.016	41.083	0.333	0.333	0.000	0.000	0.000	0.000
244	A	311	ILE	0	0.048	0.029	41.039	0.182	0.182	0.000	0.000	0.000	0.000
245	A	312	PHE	0	-0.036	-0.031	37.457	0.215	0.215	0.000	0.000	0.000	0.000
246	A	313	GLN	0	-0.015	-0.009	33.817	0.259	0.259	0.000	0.000	0.000	0.000
247	A	314	ASP	-1	-0.843	-0.923	36.049	8.178	8.178	0.000	0.000	0.000	0.000
248	A	315	TYR	0	-0.010	-0.007	36.337	0.302	0.302	0.000	0.000	0.000	0.000
249	A	316	MET	0	-0.012	0.003	33.125	0.228	0.228	0.000	0.000	0.000	0.000
250	A	317	LEU	0	-0.006	0.019	31.848	0.408	0.408	0.000	0.000	0.000	0.000
251	A	318	THR	0	-0.090	-0.063	31.500	0.306	0.306	0.000	0.000	0.000	0.000
252	A	319	VAL	0	-0.005	-0.004	30.197	0.247	0.247	0.000	0.000	0.000	0.000
253	A	320	GLN	0	0.028	0.011	26.849	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	321	LYS	1	1.001	1.004	26.857	-8.937	-8.937	0.000	0.000	0.000	0.000
255	A	322	LYS	1	0.958	0.987	27.759	-8.838	-8.838	0.000	0.000	0.000	0.000
256	A	323	ILE	0	-0.008	-0.006	23.546	0.267	0.267	0.000	0.000	0.000	0.000
257	A	324	ALA	0	-0.005	-0.017	23.117	0.518	0.518	0.000	0.000	0.000	0.000
258	A	325	GLU	-1	-0.987	-0.984	23.331	10.675	10.675	0.000	0.000	0.000	0.000
259	A	326	LYS	1	0.935	0.960	24.617	-10.281	-10.281	0.000	0.000	0.000	0.000
260	A	327	LEU	0	-0.008	-0.007	19.095	0.306	0.306	0.000	0.000	0.000	0.000
261	A	328	PRO	0	-0.064	-0.035	18.696	0.738	0.738	0.000	0.000	0.000	0.000
262	A	329	LEU	0	-0.006	0.005	19.183	0.421	0.421	0.000	0.000	0.000	0.000
263	A	330	VAL	0	-0.021	-0.001	18.875	0.120	0.120	0.000	0.000	0.000	0.000
264	A	331	ARG	1	0.838	0.922	13.070	-17.583	-17.583	0.000	0.000	0.000	0.000
265	A	332	ALA	0	0.005	-0.009	14.060	-0.368	-0.368	0.000	0.000	0.000	0.000
266	A	333	GLY	0	0.017	0.008	15.128	0.397	0.397	0.000	0.000	0.000	0.000
267	A	334	THR	0	-0.054	-0.014	18.039	-0.284	-0.284	0.000	0.000	0.000	0.000
268	A	335	GLU	-1	-0.809	-0.890	21.353	10.402	10.402	0.000	0.000	0.000	0.000
269	A	336	SER	0	0.004	-0.023	22.623	0.315	0.315	0.000	0.000	0.000	0.000
270	A	337	GLU	-1	-0.863	-0.911	20.924	13.331	13.331	0.000	0.000	0.000	0.000
271	A	338	GLN	0	0.011	-0.045	23.918	0.096	0.096	0.000	0.000	0.000	0.000
272	A	339	SER	0	0.023	0.022	25.821	-0.268	-0.268	0.000	0.000	0.000	0.000
273	A	340	LEU	0	-0.004	-0.011	22.633	-0.170	-0.170	0.000	0.000	0.000	0.000
274	A	341	GLN	0	-0.068	-0.032	26.773	0.247	0.247	0.000	0.000	0.000	0.000
275	A	342	LYS	1	0.948	0.986	29.268	-8.726	-8.726	0.000	0.000	0.000	0.000
276	A	343	ILE	0	-0.036	-0.007	27.752	-0.269	-0.269	0.000	0.000	0.000	0.000
277	A	344	ILE	0	-0.031	-0.015	27.897	-0.169	-0.169	0.000	0.000	0.000	0.000
278	A	345	ASP	-1	-0.830	-0.923	32.304	8.750	8.750	0.000	0.000	0.000	0.000
279	A	346	ASP	-1	-0.876	-0.949	35.041	8.300	8.300	0.000	0.000	0.000	0.000
280	A	347	ARG	1	0.851	0.926	34.970	-8.722	-8.722	0.000	0.000	0.000	0.000
281	A	348	ALA	0	-0.028	-0.008	37.150	-0.205	-0.205	0.000	0.000	0.000	0.000
282	A	349	GLN	0	-0.004	0.004	38.979	-0.208	-0.208	0.000	0.000	0.000	0.000
283	A	350	SER	0	-0.029	0.010	39.980	-0.180	-0.180	0.000	0.000	0.000	0.000
284	A	351	PRO	0	-0.008	-0.013	42.056	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	352	PHE	0	0.046	0.027	39.371	-0.067	-0.067	0.000	0.000	0.000	0.000
286	A	353	SER	0	-0.013	-0.005	39.646	0.172	0.172	0.000	0.000	0.000	0.000
287	A	354	ASN	0	0.049	0.021	38.161	0.065	0.065	0.000	0.000	0.000	0.000
288	A	355	GLU	-1	-0.795	-0.889	40.449	6.563	6.563	0.000	0.000	0.000	0.000
289	A	356	LYS	1	0.934	0.969	43.888	-6.980	-6.980	0.000	0.000	0.000	0.000
290	A	357	VAL	0	0.026	0.024	41.338	-0.121	-0.121	0.000	0.000	0.000	0.000
291	A	358	SER	0	-0.017	-0.019	43.133	-0.057	-0.057	0.000	0.000	0.000	0.000
292	A	359	LYS	1	0.894	0.941	44.754	-6.527	-6.527	0.000	0.000	0.000	0.000
293	A	360	TRP	0	-0.020	-0.006	47.020	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	361	LEU	0	-0.010	-0.028	43.389	-0.099	-0.099	0.000	0.000	0.000	0.000
295	A	362	ASP	-1	-0.801	-0.887	47.822	6.463	6.463	0.000	0.000	0.000	0.000
296	A	363	ALA	0	-0.057	-0.024	50.042	-0.149	-0.149	0.000	0.000	0.000	0.000
297	A	364	VAL	0	-0.018	0.001	49.251	-0.120	-0.120	0.000	0.000	0.000	0.000
298	A	365	GLU	-1	-0.821	-0.915	47.299	6.568	6.568	0.000	0.000	0.000	0.000
299	A	366	ARG	1	0.914	0.970	51.885	-5.493	-5.493	0.000	0.000	0.000	0.000
300	A	367	GLU	-1	-0.836	-0.937	55.233	5.555	5.555	0.000	0.000	0.000	0.000
301	A	368	ILE	0	0.005	0.001	51.774	-0.118	-0.118	0.000	0.000	0.000	0.000
302	A	369	ALA	0	-0.026	-0.009	55.502	-0.075	-0.075	0.000	0.000	0.000	0.000
303	A	370	VAL	0	-0.013	-0.006	57.035	-0.093	-0.093	0.000	0.000	0.000	0.000
304	A	371	LEU	0	0.015	-0.009	58.314	-0.094	-0.094	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.922	0.968	53.877	-5.878	-5.878	0.000	0.000	0.000	0.000
306	A	373	SER	0	-0.037	-0.003	59.951	-0.059	-0.059	0.000	0.000	0.000	0.000
307	A	374	CYS	0	-0.039	-0.001	62.694	-0.094	-0.094	0.000	0.000	0.000	0.000
308	A	375	ALA	0	-0.007	-0.022	62.207	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	376	GLY	0	-0.008	-0.003	63.380	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	377	MET	0	-0.034	-0.006	63.935	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	378	VAL	0	0.038	0.013	66.891	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	379	GLU	-1	-1.018	-0.972	62.507	5.137	5.137	0.000	0.000	0.000	0.000
313	A	380	GLY	0	0.007	0.007	66.457	-0.038	-0.038	0.000	0.000	0.000	0.000
314	A	381	THR	0	-0.019	-0.029	68.291	-0.078	-0.078	0.000	0.000	0.000	0.000
315	A	382	GLN	0	-0.018	-0.027	70.215	0.058	0.058	0.000	0.000	0.000	0.000
316	A	383	ALA	0	-0.027	0.013	69.804	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	384	LYS	1	0.929	0.972	66.664	-4.736	-4.736	0.000	0.000	0.000	0.000
318	A	385	PHE	0	0.013	-0.005	62.248	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	386	VAL	0	-0.028	-0.021	65.116	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	387	SER	0	0.023	0.010	60.785	0.048	0.048	0.000	0.000	0.000	0.000
321	A	388	ASN	0	0.000	-0.010	61.951	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	389	GLN	0	0.072	0.026	64.448	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	390	THR	0	0.041	0.035	66.008	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	391	GLU	-1	-0.898	-0.954	63.796	5.019	5.019	0.000	0.000	0.000	0.000
325	A	392	LEU	0	-0.006	-0.005	67.772	-0.051	-0.051	0.000	0.000	0.000	0.000
326	A	393	ASP	-1	-0.885	-0.951	70.115	4.389	4.389	0.000	0.000	0.000	0.000
327	A	394	ARG	1	0.916	0.965	69.493	-4.665	-4.665	0.000	0.000	0.000	0.000
328	A	395	GLU	-1	-0.927	-0.975	70.187	4.522	4.522	0.000	0.000	0.000	0.000
329	A	396	VAL	0	-0.050	-0.033	73.236	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	397	LEU	0	0.004	-0.002	75.167	-0.072	-0.072	0.000	0.000	0.000	0.000
331	A	398	VAL	0	-0.058	-0.005	75.891	-0.066	-0.066	0.000	0.000	0.000	0.000
332	A	399	GLY	0	0.056	0.022	78.505	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	400	LYS	1	0.908	0.936	80.401	-3.945	-3.945	0.000	0.000	0.000	0.000
334	A	401	VAL	0	0.064	0.062	76.870	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	402	LYS	1	0.888	0.953	80.255	-3.813	-3.813	0.000	0.000	0.000	0.000
336	A	403	HIS	0	0.007	0.017	81.712	0.003	0.003	0.000	0.000	0.000	0.000
337	A	404	ALA	0	0.059	0.043	76.193	0.029	0.029	0.000	0.000	0.000	0.000
338	A	405	VAL	0	-0.001	0.018	76.562	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	406	CYS	0	-0.056	-0.021	70.341	0.057	0.057	0.000	0.000	0.000	0.000
340	A	407	PHE	0	0.010	0.020	66.817	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	408	ILE	0	0.020	-0.019	66.978	0.075	0.075	0.000	0.000	0.000	0.000
342	A	409	PHE	0	-0.009	-0.018	63.405	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	410	THR	0	-0.006	-0.017	64.850	0.038	0.038	0.000	0.000	0.000	0.000
344	A	411	SER	0	0.047	0.029	62.924	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	412	VAL	0	-0.049	-0.004	57.592	0.068	0.068	0.000	0.000	0.000	0.000
346	A	413	GLU	-1	-0.915	-0.962	57.743	5.426	5.426	0.000	0.000	0.000	0.000
347	A	414	ARG	1	0.889	0.939	57.434	-5.017	-5.017	0.000	0.000	0.000	0.000
348	A	415	ASN	0	-0.021	-0.009	55.328	0.148	0.148	0.000	0.000	0.000	0.000
349	A	416	ASP	-1	-0.799	-0.904	52.000	6.027	6.027	0.000	0.000	0.000	0.000
350	A	417	PRO	0	0.069	0.037	52.933	0.109	0.109	0.000	0.000	0.000	0.000
351	A	418	TYR	0	-0.013	-0.023	45.291	0.088	0.088	0.000	0.000	0.000	0.000
352	A	419	LEU	0	-0.041	-0.038	47.112	0.144	0.144	0.000	0.000	0.000	0.000
353	A	420	LYS	1	0.933	0.991	48.493	-5.824	-5.824	0.000	0.000	0.000	0.000
354	A	421	VAL	0	-0.017	0.005	47.654	0.088	0.088	0.000	0.000	0.000	0.000
355	A	422	LEU	0	-0.014	-0.016	43.910	0.111	0.111	0.000	0.000	0.000	0.000
356	A	423	SER	0	-0.048	-0.019	44.413	0.164	0.164	0.000	0.000	0.000	0.000
357	A	424	ASP	-1	-0.838	-0.941	45.472	6.328	6.328	0.000	0.000	0.000	0.000
358	A	425	TYR	0	-0.121	-0.067	39.122	0.070	0.070	0.000	0.000	0.000	0.000
359	A	426	TRP	0	-0.063	-0.034	38.328	0.174	0.174	0.000	0.000	0.000	0.000
360	A	427	GLU	-1	-0.912	-0.944	41.692	6.920	6.920	0.000	0.000	0.000	0.000
361	A	428	SER	0	-0.057	-0.019	42.242	-0.081	-0.081	0.000	0.000	0.000	0.000
362	A	440	SER	0	-0.015	-0.020	53.111	0.014	0.014	0.000	0.000	0.000	0.000
363	A	441	THR	0	-0.012	-0.019	52.537	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	442	GLU	-1	-0.969	-0.975	55.478	5.587	5.587	0.000	0.000	0.000	0.000
365	A	443	ASP	-1	-0.843	-0.924	58.043	5.242	5.242	0.000	0.000	0.000	0.000
366	A	444	LYS	1	0.905	0.968	54.327	-5.816	-5.816	0.000	0.000	0.000	0.000
367	A	445	TRP	0	0.058	-0.002	59.301	-0.077	-0.077	0.000	0.000	0.000	0.000
368	A	446	CYS	0	-0.039	-0.013	57.683	-0.044	-0.044	0.000	0.000	0.000	0.000
369	A	447	PHE	0	-0.032	-0.029	54.313	0.031	0.031	0.000	0.000	0.000	0.000
370	A	448	SER	0	0.080	0.053	60.504	-0.060	-0.060	0.000	0.000	0.000	0.000
371	A	449	THR	0	0.009	-0.009	64.293	0.010	0.010	0.000	0.000	0.000	0.000
372	A	450	GLU	-1	-0.933	-0.960	66.461	4.473	4.473	0.000	0.000	0.000	0.000
373	A	451	VAL	0	0.028	0.014	65.462	-0.033	-0.033	0.000	0.000	0.000	0.000
374	A	452	VAL	0	0.006	-0.006	62.709	-0.022	-0.022	0.000	0.000	0.000	0.000
375	A	453	LEU	0	-0.010	0.004	66.017	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	454	LYS	1	0.946	0.965	69.188	-4.328	-4.328	0.000	0.000	0.000	0.000
377	A	455	MET	0	-0.035	0.007	63.633	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	456	GLN	0	0.009	-0.009	64.672	0.008	0.008	0.000	0.000	0.000	0.000
379	A	457	GLN	0	0.018	0.007	69.020	-0.021	-0.021	0.000	0.000	0.000	0.000
380	A	458	ARG	1	0.854	0.960	71.686	-4.321	-4.321	0.000	0.000	0.000	0.000
381	A	459	ALA	0	0.023	-0.001	68.735	-0.031	-0.031	0.000	0.000	0.000	0.000
382	A	460	GLN	0	0.007	-0.003	70.737	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	461	THR	0	0.014	0.010	73.167	-0.051	-0.051	0.000	0.000	0.000	0.000
384	A	462	PHE	0	-0.019	-0.003	71.014	-0.047	-0.047	0.000	0.000	0.000	0.000
385	A	463	CYS	0	0.005	0.002	71.074	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	464	ASP	-1	-0.910	-0.933	73.932	4.153	4.153	0.000	0.000	0.000	0.000
387	A	465	HIS	0	-0.050	-0.049	77.495	-0.095	-0.095	0.000	0.000	0.000	0.000
388	A	466	VAL	0	-0.038	-0.013	73.066	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	467	ASN	0	-0.003	-0.010	74.793	0.008	0.008	0.000	0.000	0.000	0.000
390	A	468	ASP	-1	-0.938	-0.967	77.857	3.887	3.887	0.000	0.000	0.000	0.000
391	A	469	PHE	0	-0.115	-0.075	80.144	-0.064	-0.064	0.000	0.000	0.000	0.000
392	A	470	GLU	-1	-0.887	-0.929	77.447	4.145	4.145	0.000	0.000	0.000	0.000
393	A	471	LYS	1	0.921	0.946	79.573	-3.948	-3.948	0.000	0.000	0.000	0.000
394	A	472	SER	0	-0.033	-0.019	82.050	-0.051	-0.051	0.000	0.000	0.000	0.000
395	A	473	ARG	1	0.855	0.923	81.598	-3.675	-3.675	0.000	0.000	0.000	0.000
396	A	474	ASN	0	-0.131	-0.085	81.892	-0.022	-0.022	0.000	0.000	0.000	0.000
397	A	475	VAL	0	-0.019	-0.007	79.351	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	476	GLY	0	0.012	0.025	76.747	0.022	0.022	0.000	0.000	0.000	0.000
399	A	477	PHE	0	0.020	0.006	73.465	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	478	PHE	0	-0.002	-0.011	69.959	0.040	0.040	0.000	0.000	0.000	0.000
401	A	479	ILE	0	0.008	0.005	65.558	-0.021	-0.021	0.000	0.000	0.000	0.000
402	A	480	THR	0	-0.002	-0.010	64.665	0.053	0.053	0.000	0.000	0.000	0.000
403	A	481	ALA	0	0.015	0.016	61.712	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	482	LEU	0	-0.083	-0.039	63.312	0.040	0.040	0.000	0.000	0.000	0.000
405	A	483	GLU	-1	-0.845	-0.924	61.836	5.103	5.103	0.000	0.000	0.000	0.000
406	A	484	ASN	0	-0.047	-0.031	64.467	-0.062	-0.062	0.000	0.000	0.000	0.000
407	A	485	GLY	0	0.076	0.034	67.402	0.005	0.005	0.000	0.000	0.000	0.000
408	A	486	LYS	1	0.848	0.925	68.291	-4.379	-4.379	0.000	0.000	0.000	0.000
409	A	487	PHE	0	0.005	0.003	69.997	-0.053	-0.053	0.000	0.000	0.000	0.000
410	A	488	GLN	0	0.043	0.021	67.254	0.029	0.029	0.000	0.000	0.000	0.000
411	A	489	GLY	0	0.029	-0.003	64.978	-0.044	-0.044	0.000	0.000	0.000	0.000
412	A	490	ALA	0	-0.048	-0.040	65.511	0.073	0.073	0.000	0.000	0.000	0.000
413	A	491	SER	0	-0.019	-0.022	68.226	-0.081	-0.081	0.000	0.000	0.000	0.000
414	A	492	ILE	0	-0.003	0.013	71.370	0.043	0.043	0.000	0.000	0.000	0.000
415	A	493	TYR	0	-0.009	0.003	70.115	-0.056	-0.056	0.000	0.000	0.000	0.000
416	A	494	TYR	0	-0.039	-0.046	74.951	-0.032	-0.032	0.000	0.000	0.000	0.000
417	A	495	TYR	0	0.035	0.011	73.514	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	496	LYS	1	0.959	0.985	79.035	-3.745	-3.745	0.000	0.000	0.000	0.000
419	A	497	GLU	-1	-0.939	-0.994	82.720	3.696	3.696	0.000	0.000	0.000	0.000
420	A	498	GLY	0	0.025	0.026	79.109	-0.017	-0.017	0.000	0.000	0.000	0.000
421	A	499	SER	0	-0.004	0.007	78.768	0.047	0.047	0.000	0.000	0.000	0.000
422	A	500	LEU	0	-0.059	-0.031	75.459	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	501	ALA	0	-0.054	-0.017	78.891	-0.044	-0.044	0.000	0.000	0.000	0.000
424	A	502	THR	0	0.010	-0.013	78.886	-0.019	-0.019	0.000	0.000	0.000	0.000
425	A	503	GLN	0	0.034	0.031	72.509	0.026	0.026	0.000	0.000	0.000	0.000
426	A	504	ASP	-1	-0.866	-0.924	74.704	4.250	4.250	0.000	0.000	0.000	0.000
427	A	505	PHE	0	-0.026	-0.014	77.132	-0.071	-0.071	0.000	0.000	0.000	0.000
428	A	506	THR	0	0.000	-0.010	77.857	0.066	0.066	0.000	0.000	0.000	0.000
429	A	507	PHE	0	0.041	0.013	80.174	0.002	0.002	0.000	0.000	0.000	0.000
430	A	508	PRO	0	0.011	0.026	83.005	-0.021	-0.021	0.000	0.000	0.000	0.000
431	A	509	ARG	1	0.935	0.971	85.439	-3.636	-3.636	0.000	0.000	0.000	0.000
432	A	510	MET	0	-0.018	0.021	87.829	-0.021	-0.021	0.000	0.000	0.000	0.000
433	A	511	PRO	0	-0.026	0.008	91.680	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	512	PHE	0	0.039	0.014	95.098	0.018	0.018	0.000	0.000	0.000	0.000
435	A	513	VAL	0	0.061	0.014	96.547	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	514	GLN	0	0.030	0.051	98.297	0.020	0.020	0.000	0.000	0.000	0.000
437	A	515	GLY	0	-0.027	-0.005	99.862	-0.028	-0.028	0.000	0.000	0.000	0.000
438	A	516	TYR	0	-0.018	-0.031	91.959	0.023	0.023	0.000	0.000	0.000	0.000
439	A	517	LYS	1	0.981	0.985	97.055	-3.241	-3.241	0.000	0.000	0.000	0.000
440	A	518	LYS	1	1.025	1.018	90.901	-3.541	-3.541	0.000	0.000	0.000	0.000
441	A	519	ARG	1	0.898	0.942	90.692	-3.510	-3.510	0.000	0.000	0.000	0.000
442	A	520	SER	0	0.001	-0.019	88.612	0.013	0.013	0.000	0.000	0.000	0.000
443	A	521	ASP	-1	-0.915	-0.943	88.832	3.606	3.606	0.000	0.000	0.000	0.000
444	A	522	LEU	0	0.036	0.007	89.620	0.027	0.027	0.000	0.000	0.000	0.000
445	A	523	LEU	0	-0.065	-0.041	87.460	0.015	0.015	0.000	0.000	0.000	0.000
446	A	524	TRP	0	0.003	0.008	81.328	0.053	0.053	0.000	0.000	0.000	0.000
447	A	525	TYR	0	0.051	0.004	85.276	0.047	0.047	0.000	0.000	0.000	0.000
448	A	526	ALA	0	-0.021	0.007	87.591	-0.022	-0.022	0.000	0.000	0.000	0.000
449	A	527	CYS	0	0.004	0.011	86.296	0.042	0.042	0.000	0.000	0.000	0.000
450	A	528	ASP	-1	-0.896	-0.933	84.538	3.778	3.778	0.000	0.000	0.000	0.000
451	A	529	LEU	0	-0.042	-0.030	87.615	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	530	THR	0	-0.005	-0.004	88.525	0.007	0.007	0.000	0.000	0.000	0.000
453	A	531	PHE	0	-0.063	-0.044	91.300	-0.025	-0.025	0.000	0.000	0.000	0.000
454	A	532	ASP	-1	-0.793	-0.888	93.152	3.509	3.509	0.000	0.000	0.000	0.000
455	A	533	ARG	1	0.831	0.901	93.063	-3.537	-3.537	0.000	0.000	0.000	0.000
456	A	534	ASN	0	-0.041	-0.016	92.516	-0.043	-0.043	0.000	0.000	0.000	0.000
457	A	535	THR	0	0.003	-0.010	96.513	-0.045	-0.045	0.000	0.000	0.000	0.000
458	A	536	ILE	0	-0.041	0.000	98.221	-0.044	-0.044	0.000	0.000	0.000	0.000
459	A	537	ASN	0	0.016	0.011	100.431	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	538	ASN	0	0.011	-0.009	103.794	0.000	0.000	0.000	0.000	0.000	0.000
461	A	539	TRP	0	-0.017	-0.004	105.203	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	540	ILE	0	-0.023	0.004	102.036	-0.011	-0.011	0.000	0.000	0.000	0.000
463	A	541	SER	0	0.019	0.018	101.711	0.038	0.038	0.000	0.000	0.000	0.000
464	A	542	LEU	0	-0.001	-0.019	96.131	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	543	SER	0	-0.052	-0.023	93.539	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	544	ASP	-1	-0.855	-0.977	91.471	3.573	3.573	0.000	0.000	0.000	0.000
467	A	545	ASN	0	-0.003	0.038	89.392	0.003	0.003	0.000	0.000	0.000	0.000
468	A	546	ASP	-1	-0.824	-0.892	90.126	3.551	3.551	0.000	0.000	0.000	0.000
469	A	547	THR	0	0.013	0.005	91.133	0.003	0.003	0.000	0.000	0.000	0.000
470	A	548	PHE	0	-0.073	-0.072	93.554	-0.024	-0.024	0.000	0.000	0.000	0.000
471	A	549	ALA	0	0.077	0.051	97.190	0.000	0.000	0.000	0.000	0.000	0.000
472	A	550	ALA	0	0.009	0.004	100.366	-0.021	-0.021	0.000	0.000	0.000	0.000
473	A	551	SER	0	0.012	0.013	103.773	0.011	0.011	0.000	0.000	0.000	0.000
474	A	552	GLU	-1	-0.891	-0.936	105.119	3.082	3.082	0.000	0.000	0.000	0.000
475	A	553	HIS	0	0.041	0.022	108.421	0.002	0.002	0.000	0.000	0.000	0.000
476	A	554	GLY	0	-0.006	-0.014	111.552	-0.032	-0.032	0.000	0.000	0.000	0.000
477	A	555	LYS	1	0.812	0.894	107.810	-3.004	-3.004	0.000	0.000	0.000	0.000
478	A	556	ARG	1	0.964	0.989	107.160	-2.937	-2.937	0.000	0.000	0.000	0.000
479	A	557	GLN	0	0.023	0.023	102.068	0.031	0.031	0.000	0.000	0.000	0.000
480	A	558	ASN	0	-0.039	-0.016	101.805	-0.039	-0.039	0.000	0.000	0.000	0.000
481	A	559	TYR	0	-0.007	-0.009	98.585	0.049	0.049	0.000	0.000	0.000	0.000
482	A	560	PRO	0	0.016	0.007	96.023	-0.033	-0.033	0.000	0.000	0.000	0.000
483	A	561	LYS	1	0.962	0.976	99.118	-3.142	-3.142	0.000	0.000	0.000	0.000
484	A	562	HIS	0	0.067	0.041	94.679	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	563	PRO	0	-0.009	-0.019	98.115	-0.035	-0.035	0.000	0.000	0.000	0.000
486	A	564	GLU	-1	-0.889	-0.936	94.796	3.404	3.404	0.000	0.000	0.000	0.000
487	A	565	ARG	1	0.873	0.915	97.973	-3.269	-3.269	0.000	0.000	0.000	0.000
488	A	566	PHE	0	-0.040	0.000	101.692	-0.029	-0.029	0.000	0.000	0.000	0.000
489	A	567	VAL	0	-0.068	0.019	104.976	0.009	0.009	0.000	0.000	0.000	0.000
490	A	568	SER	0	-0.007	-0.010	107.716	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	569	PHE	0	0.037	0.013	108.366	-0.032	-0.032	0.000	0.000	0.000	0.000
492	A	570	ASN	0	-0.017	-0.003	107.266	0.045	0.045	0.000	0.000	0.000	0.000
493	A	571	GLN	0	-0.010	-0.020	104.495	-0.019	-0.019	0.000	0.000	0.000	0.000
494	A	572	VAL	0	-0.013	-0.008	98.439	0.009	0.009	0.000	0.000	0.000	0.000
495	A	573	LEU	0	0.036	0.009	97.210	-0.019	-0.019	0.000	0.000	0.000	0.000
496	A	574	CYS	0	-0.018	0.004	93.063	0.003	0.003	0.000	0.000	0.000	0.000
497	A	575	ASN	0	0.030	0.015	89.623	-0.017	-0.017	0.000	0.000	0.000	0.000
498	A	576	GLU	-1	-0.834	-0.922	87.842	3.661	3.661	0.000	0.000	0.000	0.000
499	A	577	GLY	0	0.019	0.019	89.593	-0.048	-0.048	0.000	0.000	0.000	0.000
500	A	578	LEU	0	-0.073	-0.050	89.394	0.045	0.045	0.000	0.000	0.000	0.000
501	A	579	MET	0	0.030	0.007	88.064	-0.028	-0.028	0.000	0.000	0.000	0.000
502	A	580	GLY	0	0.000	-0.013	88.980	0.006	0.006	0.000	0.000	0.000	0.000
503	A	581	LYS	1	0.914	0.972	88.845	-3.649	-3.649	0.000	0.000	0.000	0.000
504	A	582	HIS	0	0.030	0.014	87.001	0.032	0.032	0.000	0.000	0.000	0.000
505	A	583	TYR	0	-0.050	-0.046	90.570	-0.064	-0.064	0.000	0.000	0.000	0.000
506	A	584	TRP	0	0.040	0.017	91.235	0.049	0.049	0.000	0.000	0.000	0.000
507	A	585	GLU	-1	-0.798	-0.875	93.587	3.433	3.433	0.000	0.000	0.000	0.000
508	A	586	VAL	0	0.002	0.001	95.436	0.023	0.023	0.000	0.000	0.000	0.000
509	A	587	GLU	-1	-0.961	-0.987	98.141	3.252	3.252	0.000	0.000	0.000	0.000
510	A	588	TRP	0	-0.050	-0.023	100.220	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	589	ASN	0	0.029	-0.004	103.492	-0.029	-0.029	0.000	0.000	0.000	0.000
512	A	590	GLY	0	-0.002	0.013	106.836	0.005	0.005	0.000	0.000	0.000	0.000
513	A	591	TYR	0	-0.031	-0.023	110.223	-0.019	-0.019	0.000	0.000	0.000	0.000
514	A	592	ILE	0	-0.020	0.012	104.774	0.017	0.017	0.000	0.000	0.000	0.000
515	A	593	ASP	-1	-0.838	-0.908	106.249	3.025	3.025	0.000	0.000	0.000	0.000
516	A	594	VAL	0	0.018	0.017	100.356	0.028	0.028	0.000	0.000	0.000	0.000
517	A	595	GLY	0	0.023	0.002	101.620	-0.029	-0.029	0.000	0.000	0.000	0.000
518	A	596	ILE	0	-0.035	-0.002	97.706	0.040	0.040	0.000	0.000	0.000	0.000
519	A	597	ALA	0	0.017	-0.006	99.146	-0.045	-0.045	0.000	0.000	0.000	0.000
520	A	598	TYR	0	0.022	0.028	98.132	0.033	0.033	0.000	0.000	0.000	0.000
521	A	599	ILE	0	0.074	0.038	94.339	-0.029	-0.029	0.000	0.000	0.000	0.000
522	A	600	SER	0	-0.006	0.010	97.747	-0.015	-0.015	0.000	0.000	0.000	0.000
523	A	601	ILE	0	-0.071	-0.034	100.361	-0.040	-0.040	0.000	0.000	0.000	0.000
524	A	602	PRO	0	-0.017	-0.015	102.840	0.021	0.021	0.000	0.000	0.000	0.000
525	A	603	ARG	1	0.900	0.965	97.871	-3.274	-3.274	0.000	0.000	0.000	0.000
526	A	604	LYS	1	0.825	0.894	103.053	-3.151	-3.151	0.000	0.000	0.000	0.000
527	A	605	GLU	-1	-0.822	-0.925	107.825	2.926	2.926	0.000	0.000	0.000	0.000
528	A	606	ILE	0	-0.015	-0.005	110.323	0.025	0.025	0.000	0.000	0.000	0.000
529	A	607	ASP	-1	-0.822	-0.910	111.085	2.911	2.911	0.000	0.000	0.000	0.000
530	A	608	PHE	0	-0.029	-0.048	112.528	0.014	0.014	0.000	0.000	0.000	0.000
531	A	609	ALA	0	0.000	0.001	109.568	0.011	0.011	0.000	0.000	0.000	0.000
532	A	610	SER	0	0.035	0.018	107.688	0.034	0.034	0.000	0.000	0.000	0.000
533	A	611	ALA	0	-0.024	0.021	107.881	0.022	0.022	0.000	0.000	0.000	0.000
534	A	612	PHE	0	0.011	-0.021	102.805	-0.007	-0.007	0.000	0.000	0.000	0.000
535	A	613	GLY	0	-0.002	-0.008	107.622	-0.023	-0.023	0.000	0.000	0.000	0.000
536	A	614	TYR	0	-0.022	0.003	109.436	-0.029	-0.029	0.000	0.000	0.000	0.000
537	A	615	ASN	0	0.006	0.022	106.388	0.027	0.027	0.000	0.000	0.000	0.000
538	A	616	THR	0	-0.024	-0.023	107.127	-0.024	-0.024	0.000	0.000	0.000	0.000
539	A	617	TYR	0	0.019	0.009	103.056	0.011	0.011	0.000	0.000	0.000	0.000
540	A	618	SER	0	0.057	0.026	102.891	0.039	0.039	0.000	0.000	0.000	0.000
541	A	619	TRP	0	-0.026	0.002	101.615	-0.032	-0.032	0.000	0.000	0.000	0.000
542	A	620	VAL	0	0.018	0.014	103.777	0.031	0.031	0.000	0.000	0.000	0.000
543	A	621	LEU	0	0.043	0.033	105.357	-0.034	-0.034	0.000	0.000	0.000	0.000
544	A	622	SER	0	-0.027	-0.041	106.770	0.010	0.010	0.000	0.000	0.000	0.000
545	A	623	TYR	0	0.019	0.003	108.667	-0.017	-0.017	0.000	0.000	0.000	0.000
546	A	624	ASN	0	-0.037	-0.039	110.775	-0.007	-0.007	0.000	0.000	0.000	0.000
547	A	625	PRO	0	0.028	0.006	112.571	-0.028	-0.028	0.000	0.000	0.000	0.000
548	A	626	LYS	1	0.855	0.942	115.307	-2.770	-2.770	0.000	0.000	0.000	0.000
549	A	627	ILE	0	0.006	0.020	116.515	-0.022	-0.022	0.000	0.000	0.000	0.000
550	A	628	GLY	0	0.026	0.006	115.432	-0.011	-0.011	0.000	0.000	0.000	0.000
551	A	629	TYR	0	-0.003	0.007	108.723	0.011	0.011	0.000	0.000	0.000	0.000
552	A	630	ILE	0	0.024	0.019	111.640	-0.020	-0.020	0.000	0.000	0.000	0.000
553	A	631	GLU	-1	-0.847	-0.918	108.011	3.038	3.038	0.000	0.000	0.000	0.000
554	A	632	ARG	1	0.846	0.924	109.182	-2.963	-2.963	0.000	0.000	0.000	0.000
555	A	633	HIS	0	-0.029	-0.059	106.168	0.031	0.031	0.000	0.000	0.000	0.000
556	A	634	LYS	1	0.878	0.952	109.723	-2.959	-2.959	0.000	0.000	0.000	0.000
557	A	635	LYS	1	0.925	0.940	111.601	-2.836	-2.836	0.000	0.000	0.000	0.000
558	A	636	ARG	1	0.869	0.968	111.213	-2.914	-2.914	0.000	0.000	0.000	0.000
559	A	637	GLU	-1	-0.863	-0.939	113.338	2.839	2.839	0.000	0.000	0.000	0.000
560	A	638	TYR	0	-0.025	-0.012	111.536	-0.020	-0.020	0.000	0.000	0.000	0.000
561	A	639	ASN	0	0.029	0.004	113.433	0.024	0.024	0.000	0.000	0.000	0.000
562	A	640	VAL	0	0.008	0.021	109.225	0.004	0.004	0.000	0.000	0.000	0.000
563	A	641	ARG	1	0.928	0.959	112.695	-2.790	-2.790	0.000	0.000	0.000	0.000
564	A	642	ALA	0	0.044	0.022	109.998	0.028	0.028	0.000	0.000	0.000	0.000
565	A	643	PRO	0	-0.006	-0.009	108.269	-0.024	-0.024	0.000	0.000	0.000	0.000
566	A	644	ASN	0	-0.017	-0.008	108.195	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	645	PRO	0	-0.002	-0.013	109.496	0.025	0.025	0.000	0.000	0.000	0.000
568	A	646	GLY	0	0.049	0.025	110.316	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	647	PHE	0	-0.046	-0.008	103.976	0.021	0.021	0.000	0.000	0.000	0.000
570	A	648	LYS	1	0.999	0.990	103.043	-3.145	-3.145	0.000	0.000	0.000	0.000
571	A	649	ARG	1	0.920	0.969	96.054	-3.338	-3.338	0.000	0.000	0.000	0.000
572	A	650	LEU	0	0.001	0.009	100.590	-0.017	-0.017	0.000	0.000	0.000	0.000
573	A	651	GLY	0	0.030	0.004	97.614	0.039	0.039	0.000	0.000	0.000	0.000
574	A	652	LEU	0	-0.004	0.004	96.979	-0.040	-0.040	0.000	0.000	0.000	0.000
575	A	653	PHE	0	-0.007	-0.012	91.610	0.045	0.045	0.000	0.000	0.000	0.000
576	A	654	LEU	0	0.008	0.012	93.599	-0.043	-0.043	0.000	0.000	0.000	0.000
577	A	655	ASP	-1	-0.880	-0.963	92.894	3.530	3.530	0.000	0.000	0.000	0.000
578	A	656	TRP	0	-0.026	-0.007	91.877	-0.021	-0.021	0.000	0.000	0.000	0.000
579	A	657	ARG	1	0.938	0.975	85.372	-3.742	-3.742	0.000	0.000	0.000	0.000
580	A	658	TYR	0	-0.006	0.022	93.361	-0.048	-0.048	0.000	0.000	0.000	0.000
581	A	659	GLY	0	0.046	0.024	96.603	0.006	0.006	0.000	0.000	0.000	0.000
582	A	660	SER	0	-0.040	-0.024	97.823	-0.056	-0.056	0.000	0.000	0.000	0.000
583	A	661	ILE	0	0.046	0.024	98.178	0.038	0.038	0.000	0.000	0.000	0.000
584	A	662	SER	0	-0.004	-0.009	99.190	-0.033	-0.033	0.000	0.000	0.000	0.000
585	A	663	PHE	0	0.027	0.021	100.022	0.030	0.030	0.000	0.000	0.000	0.000
586	A	664	TYR	0	-0.065	-0.087	98.377	-0.018	-0.018	0.000	0.000	0.000	0.000
587	A	665	ALA	0	0.033	0.023	101.771	0.007	0.007	0.000	0.000	0.000	0.000
588	A	666	VAL	0	-0.034	-0.016	96.704	0.013	0.013	0.000	0.000	0.000	0.000
589	A	667	SER	0	-0.014	-0.007	99.780	-0.027	-0.027	0.000	0.000	0.000	0.000
590	A	668	SER	0	-0.046	-0.030	96.303	0.018	0.018	0.000	0.000	0.000	0.000
591	A	669	ASP	-1	-0.889	-0.941	93.380	3.444	3.444	0.000	0.000	0.000	0.000
592	A	670	GLU	-1	-0.943	-0.970	94.956	3.315	3.315	0.000	0.000	0.000	0.000
593	A	671	VAL	0	-0.075	-0.044	96.690	-0.006	-0.006	0.000	0.000	0.000	0.000
594	A	672	HIS	0	0.015	0.017	99.420	-0.034	-0.034	0.000	0.000	0.000	0.000
595	A	673	HIS	0	0.042	0.072	102.084	0.006	0.006	0.000	0.000	0.000	0.000
596	A	674	LEU	0	-0.063	-0.029	103.439	-0.031	-0.031	0.000	0.000	0.000	0.000
597	A	675	HIS	0	-0.029	-0.027	105.352	-0.048	-0.048	0.000	0.000	0.000	0.000
598	A	676	THR	0	-0.030	-0.075	101.820	0.044	0.044	0.000	0.000	0.000	0.000
599	A	677	PHE	0	-0.024	0.002	103.642	-0.031	-0.031	0.000	0.000	0.000	0.000
600	A	678	LYS	1	0.917	0.937	101.689	-3.135	-3.135	0.000	0.000	0.000	0.000
601	A	679	THR	0	-0.094	-0.055	102.310	-0.042	-0.042	0.000	0.000	0.000	0.000
602	A	680	LYS	1	0.978	1.024	97.260	-3.283	-3.283	0.000	0.000	0.000	0.000
603	A	681	PHE	0	0.029	0.007	97.075	-0.019	-0.019	0.000	0.000	0.000	0.000
604	A	682	THR	0	-0.077	-0.047	96.905	0.030	0.030	0.000	0.000	0.000	0.000
605	A	683	GLU	-1	-0.850	-0.921	94.765	3.349	3.349	0.000	0.000	0.000	0.000
606	A	684	PRO	0	-0.001	-0.008	91.061	-0.016	-0.016	0.000	0.000	0.000	0.000
607	A	685	VAL	0	-0.003	0.005	93.452	-0.040	-0.040	0.000	0.000	0.000	0.000
608	A	686	TYR	0	0.024	0.025	91.499	0.037	0.037	0.000	0.000	0.000	0.000
609	A	687	PRO	0	0.008	0.007	93.963	-0.049	-0.049	0.000	0.000	0.000	0.000
610	A	688	ALA	0	-0.011	-0.005	97.053	0.010	0.010	0.000	0.000	0.000	0.000
611	A	689	PHE	0	0.026	-0.009	97.255	-0.013	-0.013	0.000	0.000	0.000	0.000
612	A	690	SER	0	-0.008	0.006	102.655	-0.007	-0.007	0.000	0.000	0.000	0.000
613	A	691	ILE	0	-0.032	-0.025	102.776	0.003	0.003	0.000	0.000	0.000	0.000
614	A	692	GLY	0	0.037	0.028	107.267	-0.018	-0.018	0.000	0.000	0.000	0.000
615	A	693	PRO	0	0.011	0.019	111.090	0.010	0.010	0.000	0.000	0.000	0.000
616	A	694	ALA	0	0.025	-0.008	113.805	-0.015	-0.015	0.000	0.000	0.000	0.000
617	A	695	GLY	0	0.041	0.022	115.081	0.017	0.017	0.000	0.000	0.000	0.000
618	A	696	ASN	0	-0.107	-0.045	114.828	-0.008	-0.008	0.000	0.000	0.000	0.000
619	A	697	HIS	0	0.048	0.020	110.188	0.008	0.008	0.000	0.000	0.000	0.000
620	A	698	GLY	0	0.088	0.044	107.793	-0.012	-0.012	0.000	0.000	0.000	0.000
621	A	699	THR	0	-0.070	-0.057	103.046	0.004	0.004	0.000	0.000	0.000	0.000
622	A	700	LEU	0	0.017	0.007	99.270	-0.007	-0.007	0.000	0.000	0.000	0.000
623	A	701	ARG	1	0.948	0.990	95.415	-3.350	-3.350	0.000	0.000	0.000	0.000
624	A	702	LEU	0	0.027	0.030	93.287	-0.009	-0.009	0.000	0.000	0.000	0.000
625	A	703	LEU	0	-0.006	-0.004	90.613	0.048	0.048	0.000	0.000	0.000	0.000

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