FMO DATABASE

FMODB ID: MN5VZ

Calculation Name: 1ZVU-A-Xray372

Preferred Name: Topoisomerase IV subunit A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZVU

Chain ID: A

ChEMBL ID: CHEMBL1895

UniProt ID: P0AFI2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	688
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13587995.324063
FMO2-HF: Nuclear repulsion	13317184.544704
FMO2-HF: Total energy	-270810.779359
FMO2-MP2: Total energy	-271595.440394

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:28:ASP)

Summations of interaction energy for fragment #1(A:28: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.
13.622	18.706	0.063	-2.526	-2.618	0.015

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.856 / q_NPA : -0.943

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	30	ALA	0	-0.049	-0.010	3.070	-17.673	-13.285	0.041	-2.302	-2.127	0.016
4	A	31	LEU	0	-0.024	-0.014	5.044	0.382	0.406	-0.001	-0.005	-0.017	0.000
5	A	32	PRO	0	0.020	0.016	8.333	0.424	0.424	0.000	0.000	0.000	0.000
6	A	33	PHE	0	-0.031	-0.010	10.104	-0.902	-0.902	0.000	0.000	0.000	0.000
7	A	34	ILE	0	0.026	0.020	13.252	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	35	GLY	0	0.014	-0.002	16.616	-0.716	-0.716	0.000	0.000	0.000	0.000
9	A	36	ASP	-1	-0.749	-0.888	14.329	18.441	18.441	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.028	0.008	13.811	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	38	LEU	0	-0.045	-0.008	10.857	0.957	0.957	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.929	0.952	4.239	-48.088	-47.814	0.001	-0.092	-0.182	0.000
13	A	40	PRO	0	0.003	-0.020	6.182	-1.617	-1.617	0.000	0.000	0.000	0.000
14	A	41	VAL	0	0.020	0.024	3.887	-2.213	-2.116	0.000	-0.017	-0.080	0.000
15	A	42	GLN	0	0.091	0.036	7.135	-0.634	-0.634	0.000	0.000	0.000	0.000
16	A	43	ARG	1	0.861	0.935	9.413	-22.580	-22.580	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.832	0.904	9.496	-23.493	-23.493	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.015	-0.004	9.040	-1.358	-1.358	0.000	0.000	0.000	0.000
19	A	46	VAL	0	0.013	0.004	12.657	-1.184	-1.184	0.000	0.000	0.000	0.000
20	A	47	TYR	0	-0.027	-0.029	15.066	-1.012	-1.012	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.012	-0.001	15.536	-0.911	-0.911	0.000	0.000	0.000	0.000
22	A	49	MET	0	-0.052	-0.020	17.116	-0.456	-0.456	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.036	-0.018	19.247	-0.780	-0.780	0.000	0.000	0.000	0.000
24	A	51	GLU	-1	-0.903	-0.960	21.341	10.502	10.502	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.054	-0.027	22.848	-0.281	-0.281	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.082	0.064	21.698	0.531	0.531	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.075	-0.036	22.305	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	65	ARG	1	0.953	0.970	23.990	-10.355	-10.355	0.000	0.000	0.000	0.000
29	A	66	THR	0	-0.048	-0.023	21.619	-0.445	-0.445	0.000	0.000	0.000	0.000
30	A	67	VAL	0	0.022	0.008	17.129	0.078	0.078	0.000	0.000	0.000	0.000
31	A	68	GLY	0	0.010	-0.001	17.351	0.585	0.585	0.000	0.000	0.000	0.000
32	A	69	ASP	-1	-0.896	-0.947	18.219	12.519	12.519	0.000	0.000	0.000	0.000
33	A	70	VAL	0	-0.057	-0.019	18.093	0.020	0.020	0.000	0.000	0.000	0.000
34	A	71	LEU	0	0.017	-0.008	13.162	0.236	0.236	0.000	0.000	0.000	0.000
35	A	72	GLY	0	0.005	-0.002	14.831	0.810	0.810	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.855	0.950	16.638	-12.889	-12.889	0.000	0.000	0.000	0.000
37	A	74	TYR	0	0.003	0.003	14.702	-0.532	-0.532	0.000	0.000	0.000	0.000
38	A	75	HIS	0	0.008	-0.002	8.803	2.183	2.183	0.000	0.000	0.000	0.000
39	A	76	PRO	0	0.035	0.025	10.715	-1.240	-1.240	0.000	0.000	0.000	0.000
40	A	77	HIS	0	0.006	-0.010	12.890	0.870	0.870	0.000	0.000	0.000	0.000
41	A	78	GLY	0	-0.032	-0.018	13.984	0.368	0.368	0.000	0.000	0.000	0.000
42	A	79	ASP	-1	-0.848	-0.924	7.629	31.918	31.918	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.014	-0.005	6.677	-1.458	-1.458	0.000	0.000	0.000	0.000
44	A	81	ALA	0	0.015	0.008	3.137	-0.086	0.182	0.023	-0.108	-0.183	-0.001
45	A	82	CYS	0	-0.061	-0.038	4.975	-1.480	-1.447	-0.001	-0.002	-0.029	0.000
46	A	83	TYR	0	-0.014	-0.016	7.679	-2.018	-2.018	0.000	0.000	0.000	0.000
47	A	84	GLU	-1	-0.832	-0.916	5.779	36.148	36.148	0.000	0.000	0.000	0.000
48	A	85	ALA	0	-0.068	-0.033	5.730	-1.350	-1.350	0.000	0.000	0.000	0.000
49	A	86	MET	0	-0.033	-0.019	7.662	-1.729	-1.729	0.000	0.000	0.000	0.000
50	A	87	VAL	0	0.024	0.010	11.152	-1.388	-1.388	0.000	0.000	0.000	0.000
51	A	88	LEU	0	-0.006	0.001	8.543	-1.228	-1.228	0.000	0.000	0.000	0.000
52	A	89	MET	0	-0.067	-0.047	11.305	-0.614	-0.614	0.000	0.000	0.000	0.000
53	A	90	ALA	0	-0.026	0.015	13.579	-1.095	-1.095	0.000	0.000	0.000	0.000
54	A	91	GLN	0	-0.025	-0.009	15.160	-1.422	-1.422	0.000	0.000	0.000	0.000
55	A	92	PRO	0	0.040	0.008	17.378	0.340	0.340	0.000	0.000	0.000	0.000
56	A	93	PHE	0	-0.018	-0.025	18.713	0.172	0.172	0.000	0.000	0.000	0.000
57	A	94	SER	0	-0.003	0.023	13.731	0.367	0.367	0.000	0.000	0.000	0.000
58	A	95	TYR	0	-0.008	-0.004	10.392	1.318	1.318	0.000	0.000	0.000	0.000
59	A	96	ARG	1	0.756	0.870	16.425	-12.886	-12.886	0.000	0.000	0.000	0.000
60	A	97	TYR	0	-0.045	-0.047	18.708	-0.702	-0.702	0.000	0.000	0.000	0.000
61	A	98	PRO	0	0.054	0.034	17.395	0.611	0.611	0.000	0.000	0.000	0.000
62	A	99	LEU	0	0.034	0.052	13.592	-0.613	-0.613	0.000	0.000	0.000	0.000
63	A	100	VAL	0	-0.003	-0.008	16.215	-0.330	-0.330	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.912	-0.931	18.596	12.067	12.067	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.024	0.008	19.691	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	103	GLN	0	-0.050	-0.024	20.434	-1.025	-1.025	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.028	0.012	23.177	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.011	-0.027	21.577	0.160	0.160	0.000	0.000	0.000	0.000
69	A	106	TRP	0	-0.039	-0.042	16.028	0.577	0.577	0.000	0.000	0.000	0.000
70	A	107	GLY	0	0.036	0.012	16.694	0.610	0.610	0.000	0.000	0.000	0.000
71	A	108	ALA	0	-0.056	-0.020	17.450	0.314	0.314	0.000	0.000	0.000	0.000
72	A	109	PRO	0	0.020	0.023	15.693	-0.239	-0.239	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.917	-0.952	10.553	23.006	23.006	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.902	-0.945	11.773	19.378	19.378	0.000	0.000	0.000	0.000
75	A	112	PRO	0	-0.036	-0.015	14.424	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	113	LYS	1	0.877	0.923	15.872	-14.233	-14.233	0.000	0.000	0.000	0.000
77	A	114	SER	0	-0.008	0.006	17.113	0.544	0.544	0.000	0.000	0.000	0.000
78	A	115	PHE	0	0.092	0.029	12.542	-0.883	-0.883	0.000	0.000	0.000	0.000
79	A	116	ALA	0	0.001	-0.011	18.365	-0.411	-0.411	0.000	0.000	0.000	0.000
80	A	117	ALA	0	-0.048	-0.016	21.497	-0.553	-0.553	0.000	0.000	0.000	0.000
81	A	118	MET	0	0.033	0.065	17.746	-0.462	-0.462	0.000	0.000	0.000	0.000
82	A	119	ARG	1	1.005	0.991	22.573	-9.752	-9.752	0.000	0.000	0.000	0.000
83	A	120	TYR	0	0.001	0.002	22.163	0.049	0.049	0.000	0.000	0.000	0.000
84	A	121	THR	0	0.018	-0.004	23.225	0.181	0.181	0.000	0.000	0.000	0.000
85	A	122	GLU	-1	-0.868	-0.934	22.739	11.612	11.612	0.000	0.000	0.000	0.000
86	A	123	SER	0	0.018	0.025	18.166	0.359	0.359	0.000	0.000	0.000	0.000
87	A	124	ARG	1	0.852	0.918	20.979	-11.282	-11.282	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.026	0.012	17.597	0.381	0.381	0.000	0.000	0.000	0.000
89	A	126	SER	0	-0.012	-0.035	20.284	-0.589	-0.589	0.000	0.000	0.000	0.000
90	A	127	LYS	1	1.001	0.983	22.194	-9.901	-9.901	0.000	0.000	0.000	0.000
91	A	128	TYR	0	0.002	-0.007	18.480	-0.356	-0.356	0.000	0.000	0.000	0.000
92	A	129	SER	0	0.044	0.005	19.080	0.364	0.364	0.000	0.000	0.000	0.000
93	A	130	GLU	-1	-0.863	-0.891	20.872	10.679	10.679	0.000	0.000	0.000	0.000
94	A	131	LEU	0	-0.020	0.002	22.121	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.023	-0.025	16.555	0.080	0.080	0.000	0.000	0.000	0.000
96	A	133	LEU	0	0.018	-0.004	18.636	0.187	0.187	0.000	0.000	0.000	0.000
97	A	134	SER	0	-0.011	-0.004	22.244	-0.358	-0.358	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.739	-0.824	25.179	10.397	10.397	0.000	0.000	0.000	0.000
99	A	136	LEU	0	0.027	0.038	21.021	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	137	GLY	0	0.016	0.016	24.752	0.042	0.042	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.052	-0.043	27.584	-0.292	-0.292	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.024	0.004	27.819	-0.124	-0.124	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.037	-0.049	24.984	0.130	0.130	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.024	0.020	20.504	0.364	0.364	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.801	-0.890	20.315	12.845	12.845	0.000	0.000	0.000	0.000
106	A	143	TRP	0	0.014	0.005	19.935	0.747	0.747	0.000	0.000	0.000	0.000
107	A	144	VAL	0	-0.010	-0.005	15.859	-0.369	-0.369	0.000	0.000	0.000	0.000
108	A	145	PRO	0	-0.016	-0.014	17.949	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	146	ASN	0	-0.002	-0.017	16.533	1.301	1.301	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.010	0.000	13.130	0.272	0.272	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.811	-0.879	14.878	15.029	15.029	0.000	0.000	0.000	0.000
112	A	149	GLY	0	-0.060	-0.026	18.181	-0.685	-0.685	0.000	0.000	0.000	0.000
113	A	150	THR	0	-0.064	-0.038	20.690	-0.916	-0.916	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.056	-0.042	20.537	-0.512	-0.512	0.000	0.000	0.000	0.000
115	A	152	GLN	0	-0.026	-0.015	20.255	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.792	-0.884	13.954	19.006	19.006	0.000	0.000	0.000	0.000
117	A	154	PRO	0	-0.012	0.009	17.068	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.868	0.928	15.644	-14.404	-14.404	0.000	0.000	0.000	0.000
119	A	156	MET	0	-0.080	-0.030	14.831	1.345	1.345	0.000	0.000	0.000	0.000
120	A	157	LEU	0	0.030	0.004	16.022	-0.484	-0.484	0.000	0.000	0.000	0.000
121	A	158	PRO	0	-0.013	0.002	18.684	0.202	0.202	0.000	0.000	0.000	0.000
122	A	159	ALA	0	-0.020	-0.006	19.285	-0.396	-0.396	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.786	0.877	21.421	-10.965	-10.965	0.000	0.000	0.000	0.000
124	A	161	LEU	0	0.020	0.001	23.090	-0.361	-0.361	0.000	0.000	0.000	0.000
125	A	162	PRO	0	0.033	0.020	20.682	0.591	0.591	0.000	0.000	0.000	0.000
126	A	163	ASN	0	0.061	0.020	14.878	-0.375	-0.375	0.000	0.000	0.000	0.000
127	A	164	ILE	0	-0.002	0.005	14.542	0.568	0.568	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.029	0.001	16.162	0.607	0.607	0.000	0.000	0.000	0.000
129	A	166	LEU	0	-0.024	0.000	18.910	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.014	-0.036	14.968	-0.344	-0.344	0.000	0.000	0.000	0.000
131	A	168	GLY	0	-0.002	0.017	14.494	0.268	0.268	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.095	-0.042	9.297	0.636	0.636	0.000	0.000	0.000	0.000
133	A	170	THR	0	0.094	0.030	7.978	-0.950	-0.950	0.000	0.000	0.000	0.000
134	A	171	GLY	0	-0.010	-0.004	8.976	1.965	1.965	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.054	-0.020	10.022	-0.952	-0.952	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.052	0.038	8.458	-0.859	-0.859	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.020	-0.005	10.338	-1.801	-1.801	0.000	0.000	0.000	0.000
138	A	175	GLY	0	-0.008	0.011	9.443	1.785	1.785	0.000	0.000	0.000	0.000
139	A	176	MET	0	0.058	0.035	4.907	5.282	5.282	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.029	-0.023	7.751	-2.703	-2.703	0.000	0.000	0.000	0.000
141	A	178	THR	0	-0.069	-0.063	8.573	-2.763	-2.763	0.000	0.000	0.000	0.000
142	A	179	ASP	-1	-0.824	-0.901	10.324	25.796	25.796	0.000	0.000	0.000	0.000
143	A	180	ILE	0	0.010	0.010	12.674	-1.585	-1.585	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.050	0.032	14.495	0.446	0.446	0.000	0.000	0.000	0.000
145	A	182	PRO	0	0.042	0.044	16.623	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	183	HIS	0	0.014	0.020	18.558	-1.025	-1.025	0.000	0.000	0.000	0.000
147	A	184	ASN	0	0.043	0.013	22.062	-0.096	-0.096	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.001	0.000	24.075	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.902	0.951	25.497	-9.606	-9.606	0.000	0.000	0.000	0.000
150	A	187	GLU	-1	-0.756	-0.831	27.625	10.470	10.470	0.000	0.000	0.000	0.000
151	A	188	VAL	0	0.034	0.007	23.372	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	189	ALA	0	0.003	0.007	26.608	-0.138	-0.138	0.000	0.000	0.000	0.000
153	A	190	GLN	0	-0.008	-0.018	28.523	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	191	ALA	0	0.021	0.021	28.299	-0.243	-0.243	0.000	0.000	0.000	0.000
155	A	192	ALA	0	0.003	-0.004	27.169	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	193	ILE	0	-0.046	-0.035	29.167	-0.242	-0.242	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.025	0.010	32.663	-0.229	-0.229	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.018	0.013	28.877	-0.194	-0.194	0.000	0.000	0.000	0.000
159	A	196	ILE	0	-0.099	-0.037	30.994	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.855	-0.913	33.884	7.856	7.856	0.000	0.000	0.000	0.000
161	A	198	GLN	0	-0.060	-0.041	35.975	-0.354	-0.354	0.000	0.000	0.000	0.000
162	A	199	PRO	0	0.064	0.056	33.343	0.143	0.143	0.000	0.000	0.000	0.000
163	A	200	LYS	1	0.881	0.936	33.565	-8.100	-8.100	0.000	0.000	0.000	0.000
164	A	201	THR	0	-0.036	-0.016	33.599	-0.196	-0.196	0.000	0.000	0.000	0.000
165	A	202	THR	0	0.007	-0.018	33.431	0.302	0.302	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.041	0.001	28.184	0.067	0.067	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.784	-0.877	31.864	9.362	9.362	0.000	0.000	0.000	0.000
168	A	205	GLN	0	0.074	0.065	34.479	0.013	0.013	0.000	0.000	0.000	0.000
169	A	206	LEU	0	0.003	0.003	28.633	0.014	0.014	0.000	0.000	0.000	0.000
170	A	207	LEU	0	-0.049	-0.017	27.934	0.247	0.247	0.000	0.000	0.000	0.000
171	A	208	ASP	-1	-0.932	-0.937	31.399	8.521	8.521	0.000	0.000	0.000	0.000
172	A	209	ILE	0	-0.131	-0.061	31.089	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	210	VAL	0	-0.056	-0.050	25.756	0.134	0.134	0.000	0.000	0.000	0.000
174	A	211	GLN	0	-0.012	-0.003	28.967	-0.189	-0.189	0.000	0.000	0.000	0.000
175	A	212	GLY	0	0.039	0.012	25.547	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	213	PRO	0	-0.034	0.001	20.873	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	214	ASP	-1	-0.751	-0.884	22.137	10.993	10.993	0.000	0.000	0.000	0.000
178	A	215	TYR	0	0.056	0.023	17.622	0.830	0.830	0.000	0.000	0.000	0.000
179	A	216	PRO	0	-0.017	0.011	18.902	-0.614	-0.614	0.000	0.000	0.000	0.000
180	A	217	THR	0	-0.054	-0.063	22.136	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.822	-0.883	24.567	10.171	10.171	0.000	0.000	0.000	0.000
182	A	219	ALA	0	-0.064	-0.017	25.663	-0.358	-0.358	0.000	0.000	0.000	0.000
183	A	220	GLU	-1	-0.748	-0.845	27.132	9.424	9.424	0.000	0.000	0.000	0.000
184	A	221	ILE	0	-0.048	-0.024	24.206	0.400	0.400	0.000	0.000	0.000	0.000
185	A	222	ILE	0	0.021	0.000	27.263	-0.258	-0.258	0.000	0.000	0.000	0.000
186	A	223	THR	0	-0.045	-0.020	26.157	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.006	-0.006	28.927	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	225	ARG	1	0.989	0.977	30.186	-9.090	-9.090	0.000	0.000	0.000	0.000
189	A	226	ALA	0	0.017	0.019	31.436	0.117	0.117	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.822	-0.908	28.534	10.573	10.573	0.000	0.000	0.000	0.000
191	A	228	ILE	0	-0.044	-0.025	25.787	0.525	0.525	0.000	0.000	0.000	0.000
192	A	229	ARG	1	0.778	0.850	26.957	-9.575	-9.575	0.000	0.000	0.000	0.000
193	A	230	LYS	1	0.825	0.889	28.027	-10.130	-10.130	0.000	0.000	0.000	0.000
194	A	231	ILE	0	-0.017	0.014	21.925	0.340	0.340	0.000	0.000	0.000	0.000
195	A	232	TYR	0	-0.005	-0.038	22.069	0.396	0.396	0.000	0.000	0.000	0.000
196	A	233	GLU	-1	-0.843	-0.901	25.172	10.631	10.631	0.000	0.000	0.000	0.000
197	A	234	ASN	0	-0.047	-0.026	24.266	0.026	0.026	0.000	0.000	0.000	0.000
198	A	235	GLY	0	0.053	0.042	21.123	0.613	0.613	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.846	0.907	19.335	-14.305	-14.305	0.000	0.000	0.000	0.000
200	A	237	GLY	0	0.025	0.005	19.933	-0.934	-0.934	0.000	0.000	0.000	0.000
201	A	238	SER	0	-0.082	-0.052	19.941	0.773	0.773	0.000	0.000	0.000	0.000
202	A	239	VAL	0	0.054	0.029	21.201	-0.622	-0.622	0.000	0.000	0.000	0.000
203	A	240	ARG	1	0.841	0.904	22.144	-11.377	-11.377	0.000	0.000	0.000	0.000
204	A	241	MET	0	-0.039	-0.008	22.625	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.816	0.900	25.389	-9.417	-9.417	0.000	0.000	0.000	0.000
206	A	243	ALA	0	-0.001	0.005	28.139	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.000	0.014	29.115	-0.253	-0.253	0.000	0.000	0.000	0.000
208	A	245	TRP	0	-0.021	-0.020	32.153	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	246	LYS	1	0.909	0.955	35.216	-7.835	-7.835	0.000	0.000	0.000	0.000
210	A	247	LYS	1	0.828	0.886	38.969	-7.207	-7.207	0.000	0.000	0.000	0.000
211	A	248	GLU	-1	-0.839	-0.891	41.412	7.450	7.450	0.000	0.000	0.000	0.000
212	A	249	ASP	-1	-0.908	-0.968	43.439	6.595	6.595	0.000	0.000	0.000	0.000
213	A	250	GLY	0	0.002	0.023	46.307	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	251	ALA	0	-0.023	-0.009	41.284	0.068	0.068	0.000	0.000	0.000	0.000
215	A	252	VAL	0	-0.041	-0.031	36.554	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	253	VAL	0	0.006	0.009	36.201	0.092	0.092	0.000	0.000	0.000	0.000
217	A	254	ILE	0	-0.034	-0.025	30.440	0.021	0.021	0.000	0.000	0.000	0.000
218	A	255	SER	0	0.042	0.020	32.496	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.002	0.010	28.382	0.188	0.188	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.050	0.013	24.807	-0.175	-0.175	0.000	0.000	0.000	0.000
221	A	258	PRO	0	-0.038	-0.008	22.962	0.203	0.203	0.000	0.000	0.000	0.000
222	A	259	HIS	0	0.081	0.029	15.698	-0.596	-0.596	0.000	0.000	0.000	0.000
223	A	260	GLN	0	0.009	0.011	13.043	0.599	0.599	0.000	0.000	0.000	0.000
224	A	261	VAL	0	-0.017	0.012	18.249	0.570	0.570	0.000	0.000	0.000	0.000
225	A	262	SER	0	0.034	0.015	20.969	-0.525	-0.525	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.114	0.038	22.698	-0.151	-0.151	0.000	0.000	0.000	0.000
227	A	264	ALA	0	0.023	-0.001	24.312	-0.156	-0.156	0.000	0.000	0.000	0.000
228	A	265	ARG	1	0.832	0.912	21.798	-13.662	-13.662	0.000	0.000	0.000	0.000
229	A	266	VAL	0	0.026	0.001	24.365	-0.183	-0.183	0.000	0.000	0.000	0.000
230	A	267	LEU	0	0.018	0.013	27.017	-0.319	-0.319	0.000	0.000	0.000	0.000
231	A	268	GLU	-1	-0.801	-0.880	26.758	10.257	10.257	0.000	0.000	0.000	0.000
232	A	269	GLN	0	-0.032	-0.027	25.041	-0.208	-0.208	0.000	0.000	0.000	0.000
233	A	270	ILE	0	0.045	0.005	29.060	-0.265	-0.265	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.094	0.055	31.790	-0.324	-0.324	0.000	0.000	0.000	0.000
235	A	272	ALA	0	-0.062	-0.009	30.802	-0.235	-0.235	0.000	0.000	0.000	0.000
236	A	273	GLN	0	-0.014	-0.017	31.444	-0.485	-0.485	0.000	0.000	0.000	0.000
237	A	274	MET	0	0.028	0.033	34.776	-0.230	-0.230	0.000	0.000	0.000	0.000
238	A	275	ARG	1	0.752	0.848	30.587	-10.008	-10.008	0.000	0.000	0.000	0.000
239	A	276	ASN	0	-0.060	-0.015	34.156	-0.263	-0.263	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.940	0.988	37.789	-7.351	-7.351	0.000	0.000	0.000	0.000
241	A	278	LYS	1	0.757	0.833	36.835	-8.151	-8.151	0.000	0.000	0.000	0.000
242	A	279	LEU	0	0.070	0.022	35.717	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	280	PRO	0	0.032	0.012	39.309	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	281	MET	0	-0.047	-0.022	39.893	-0.164	-0.164	0.000	0.000	0.000	0.000
245	A	282	VAL	0	-0.034	-0.013	38.095	-0.109	-0.109	0.000	0.000	0.000	0.000
246	A	283	ASP	-1	-0.951	-0.959	41.298	6.943	6.943	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.822	-0.918	40.667	7.745	7.745	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.095	-0.049	33.149	0.112	0.112	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.861	0.920	36.147	-7.504	-7.504	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.881	-0.929	30.399	9.910	9.910	0.000	0.000	0.000	0.000
251	A	288	GLU	-1	-0.871	-0.927	33.887	7.703	7.703	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.010	-0.020	30.868	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	290	ASP	-1	-0.887	-0.968	32.939	8.268	8.268	0.000	0.000	0.000	0.000
254	A	291	HIS	0	-0.102	-0.036	32.212	0.462	0.462	0.000	0.000	0.000	0.000
255	A	292	GLU	-1	-0.924	-0.944	33.545	7.809	7.809	0.000	0.000	0.000	0.000
256	A	293	ASN	0	-0.074	-0.059	34.392	-0.124	-0.124	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.038	0.023	29.028	0.044	0.044	0.000	0.000	0.000	0.000
258	A	295	THR	0	-0.042	-0.026	27.159	0.361	0.361	0.000	0.000	0.000	0.000
259	A	296	ARG	1	0.820	0.907	30.043	-7.885	-7.885	0.000	0.000	0.000	0.000
260	A	297	LEU	0	-0.025	-0.006	29.122	0.055	0.055	0.000	0.000	0.000	0.000
261	A	298	VAL	0	-0.006	0.002	33.788	-0.104	-0.104	0.000	0.000	0.000	0.000
262	A	299	ILE	0	0.001	-0.013	33.868	0.095	0.095	0.000	0.000	0.000	0.000
263	A	300	VAL	0	0.018	0.006	38.050	-0.159	-0.159	0.000	0.000	0.000	0.000
264	A	301	PRO	0	0.012	0.010	41.717	0.061	0.061	0.000	0.000	0.000	0.000
265	A	302	ARG	1	0.926	0.964	43.572	-6.965	-6.965	0.000	0.000	0.000	0.000
266	A	303	SER	0	-0.010	-0.021	46.532	-0.099	-0.099	0.000	0.000	0.000	0.000
267	A	304	ASN	0	0.013	0.014	48.032	0.120	0.120	0.000	0.000	0.000	0.000
268	A	305	ARG	1	0.891	0.944	49.509	-5.920	-5.920	0.000	0.000	0.000	0.000
269	A	306	VAL	0	0.020	0.024	43.922	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.869	-0.944	44.663	6.998	6.998	0.000	0.000	0.000	0.000
271	A	308	MET	0	0.053	0.018	39.218	0.111	0.111	0.000	0.000	0.000	0.000
272	A	309	ASP	-1	-0.757	-0.858	39.847	7.615	7.615	0.000	0.000	0.000	0.000
273	A	310	GLN	0	-0.005	0.011	39.312	0.103	0.103	0.000	0.000	0.000	0.000
274	A	311	VAL	0	-0.020	-0.016	37.661	0.188	0.188	0.000	0.000	0.000	0.000
275	A	312	MET	0	-0.009	0.005	35.717	0.339	0.339	0.000	0.000	0.000	0.000
276	A	313	ASN	0	-0.014	-0.022	34.586	0.473	0.473	0.000	0.000	0.000	0.000
277	A	314	HIS	0	0.019	0.021	35.303	0.079	0.079	0.000	0.000	0.000	0.000
278	A	315	LEU	0	0.029	0.011	32.424	0.289	0.289	0.000	0.000	0.000	0.000
279	A	316	PHE	0	-0.018	0.004	29.942	0.402	0.402	0.000	0.000	0.000	0.000
280	A	317	ALA	0	0.021	0.015	29.203	0.370	0.370	0.000	0.000	0.000	0.000
281	A	318	THR	0	-0.087	-0.054	29.607	0.199	0.199	0.000	0.000	0.000	0.000
282	A	319	THR	0	-0.070	-0.047	27.441	0.132	0.132	0.000	0.000	0.000	0.000
283	A	320	ASP	-1	-0.767	-0.847	21.731	13.929	13.929	0.000	0.000	0.000	0.000
284	A	321	LEU	0	0.018	0.010	24.819	0.216	0.216	0.000	0.000	0.000	0.000
285	A	322	GLU	-1	-0.749	-0.867	26.493	10.232	10.232	0.000	0.000	0.000	0.000
286	A	323	LYS	1	0.864	0.940	18.530	-15.254	-15.254	0.000	0.000	0.000	0.000
287	A	324	SER	0	0.023	0.009	21.422	-0.450	-0.450	0.000	0.000	0.000	0.000
288	A	325	TYR	0	0.009	-0.010	17.122	0.488	0.488	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.788	0.887	12.245	-23.865	-23.865	0.000	0.000	0.000	0.000
290	A	327	ILE	0	0.019	0.012	16.197	0.584	0.584	0.000	0.000	0.000	0.000
291	A	328	ASN	0	-0.023	-0.017	13.323	-1.686	-1.686	0.000	0.000	0.000	0.000
292	A	329	LEU	0	0.047	0.048	14.371	1.603	1.603	0.000	0.000	0.000	0.000
293	A	330	ASN	0	-0.040	-0.034	12.270	-1.580	-1.580	0.000	0.000	0.000	0.000
294	A	331	MET	0	0.005	0.016	12.405	1.334	1.334	0.000	0.000	0.000	0.000
295	A	332	ILE	0	-0.009	0.002	9.870	-0.446	-0.446	0.000	0.000	0.000	0.000
296	A	333	GLY	0	0.043	0.013	14.044	-0.642	-0.642	0.000	0.000	0.000	0.000
297	A	334	LEU	0	-0.017	-0.016	17.468	0.457	0.457	0.000	0.000	0.000	0.000
298	A	335	ASP	-1	-0.868	-0.923	19.754	15.182	15.182	0.000	0.000	0.000	0.000
299	A	336	GLY	0	-0.040	-0.021	16.396	0.006	0.006	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.880	0.936	15.806	-13.530	-13.530	0.000	0.000	0.000	0.000
301	A	338	PRO	0	-0.032	-0.022	12.773	-0.028	-0.028	0.000	0.000	0.000	0.000
302	A	339	ALA	0	-0.003	-0.004	14.834	-1.016	-1.016	0.000	0.000	0.000	0.000
303	A	340	VAL	0	-0.044	-0.014	16.909	0.366	0.366	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.826	0.904	18.011	-16.621	-16.621	0.000	0.000	0.000	0.000
305	A	342	ASN	0	0.026	-0.003	20.772	0.681	0.681	0.000	0.000	0.000	0.000
306	A	343	LEU	0	0.024	0.030	22.930	0.300	0.300	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.031	0.011	24.367	0.012	0.012	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.861	-0.919	23.626	13.175	13.175	0.000	0.000	0.000	0.000
309	A	346	ILE	0	-0.022	-0.021	19.254	0.137	0.137	0.000	0.000	0.000	0.000
310	A	347	LEU	0	0.017	0.005	22.023	0.129	0.129	0.000	0.000	0.000	0.000
311	A	348	SER	0	-0.030	-0.023	24.718	-0.450	-0.450	0.000	0.000	0.000	0.000
312	A	349	GLU	-1	-0.794	-0.888	20.422	14.722	14.722	0.000	0.000	0.000	0.000
313	A	350	TRP	0	0.002	0.003	20.306	-0.341	-0.341	0.000	0.000	0.000	0.000
314	A	351	LEU	0	0.019	0.014	22.944	-0.228	-0.228	0.000	0.000	0.000	0.000
315	A	352	VAL	0	-0.051	-0.020	25.248	-0.346	-0.346	0.000	0.000	0.000	0.000
316	A	353	PHE	0	0.054	0.043	20.375	-0.065	-0.065	0.000	0.000	0.000	0.000
317	A	354	ARG	1	0.774	0.881	24.084	-11.231	-11.231	0.000	0.000	0.000	0.000
318	A	355	ARG	1	0.897	0.922	25.918	-9.784	-9.784	0.000	0.000	0.000	0.000
319	A	356	ASP	-1	-0.881	-0.926	25.667	11.020	11.020	0.000	0.000	0.000	0.000
320	A	357	THR	0	-0.012	-0.020	24.232	-0.110	-0.110	0.000	0.000	0.000	0.000
321	A	358	VAL	0	0.009	-0.001	26.449	-0.280	-0.280	0.000	0.000	0.000	0.000
322	A	359	ARG	1	0.858	0.915	29.992	-9.111	-9.111	0.000	0.000	0.000	0.000
323	A	360	ARG	1	0.826	0.921	23.931	-12.278	-12.278	0.000	0.000	0.000	0.000
324	A	361	ARG	1	0.800	0.874	29.458	-9.882	-9.882	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.039	-0.022	30.880	-0.263	-0.263	0.000	0.000	0.000	0.000
326	A	363	ASN	0	0.025	-0.008	33.116	-0.448	-0.448	0.000	0.000	0.000	0.000
327	A	364	TYR	0	-0.020	0.016	31.369	-0.354	-0.354	0.000	0.000	0.000	0.000
328	A	365	ARG	1	0.787	0.856	33.513	-7.694	-7.694	0.000	0.000	0.000	0.000
329	A	366	LEU	0	0.013	-0.007	36.572	-0.228	-0.228	0.000	0.000	0.000	0.000
330	A	367	GLU	-1	-0.829	-0.895	36.354	7.852	7.852	0.000	0.000	0.000	0.000
331	A	368	LYS	1	0.920	0.960	34.138	-8.755	-8.755	0.000	0.000	0.000	0.000
332	A	369	VAL	0	-0.014	0.001	38.945	-0.149	-0.149	0.000	0.000	0.000	0.000
333	A	370	LEU	0	0.001	-0.017	40.850	-0.194	-0.194	0.000	0.000	0.000	0.000
334	A	371	LYS	1	0.864	0.922	37.989	-8.132	-8.132	0.000	0.000	0.000	0.000
335	A	372	ARG	1	0.809	0.875	43.332	-6.569	-6.569	0.000	0.000	0.000	0.000
336	A	373	LEU	0	0.001	-0.005	45.450	-0.155	-0.155	0.000	0.000	0.000	0.000
337	A	374	HIS	0	-0.003	0.008	46.305	-0.143	-0.143	0.000	0.000	0.000	0.000
338	A	375	ILE	0	0.003	-0.006	46.287	-0.142	-0.142	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.061	-0.030	48.989	-0.139	-0.139	0.000	0.000	0.000	0.000
340	A	377	GLU	-1	-0.918	-0.954	51.231	5.813	5.813	0.000	0.000	0.000	0.000
341	A	378	GLY	0	0.054	0.021	52.164	-0.122	-0.122	0.000	0.000	0.000	0.000
342	A	379	LEU	0	-0.021	-0.022	51.800	-0.108	-0.108	0.000	0.000	0.000	0.000
343	A	380	LEU	0	-0.054	-0.026	55.022	-0.133	-0.133	0.000	0.000	0.000	0.000
344	A	381	VAL	0	-0.004	-0.002	56.742	-0.123	-0.123	0.000	0.000	0.000	0.000
345	A	382	ALA	0	0.046	0.034	58.033	-0.101	-0.101	0.000	0.000	0.000	0.000
346	A	383	PHE	0	-0.034	-0.027	57.009	-0.084	-0.084	0.000	0.000	0.000	0.000
347	A	384	LEU	0	-0.068	-0.035	61.400	-0.095	-0.095	0.000	0.000	0.000	0.000
348	A	385	ASN	0	-0.042	-0.023	61.826	-0.137	-0.137	0.000	0.000	0.000	0.000
349	A	386	ILE	0	0.009	0.015	62.903	0.013	0.013	0.000	0.000	0.000	0.000
350	A	387	ASP	-1	-0.910	-0.950	64.611	4.570	4.570	0.000	0.000	0.000	0.000
351	A	388	GLU	-1	-0.792	-0.893	65.506	4.762	4.762	0.000	0.000	0.000	0.000
352	A	389	VAL	0	-0.004	-0.004	59.818	0.024	0.024	0.000	0.000	0.000	0.000
353	A	390	ILE	0	-0.031	-0.027	63.103	0.036	0.036	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.945	-0.968	64.858	4.468	4.468	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.003	0.009	61.260	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	393	ILE	0	-0.032	-0.017	59.762	0.028	0.028	0.000	0.000	0.000	0.000
357	A	394	ARG	1	0.816	0.908	62.952	-4.620	-4.620	0.000	0.000	0.000	0.000
358	A	395	ASN	0	-0.070	-0.053	66.322	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	396	GLU	-1	-0.938	-0.950	63.205	4.954	4.954	0.000	0.000	0.000	0.000
360	A	397	ASP	-1	-0.953	-0.970	62.619	4.927	4.927	0.000	0.000	0.000	0.000
361	A	398	GLU	-1	-0.940	-0.972	56.463	5.634	5.634	0.000	0.000	0.000	0.000
362	A	399	PRO	0	0.031	0.012	58.494	0.030	0.030	0.000	0.000	0.000	0.000
363	A	400	LYS	1	0.867	0.929	49.645	-6.222	-6.222	0.000	0.000	0.000	0.000
364	A	401	PRO	0	0.008	-0.012	54.537	0.014	0.014	0.000	0.000	0.000	0.000
365	A	402	ALA	0	0.034	0.029	56.128	0.003	0.003	0.000	0.000	0.000	0.000
366	A	403	LEU	0	-0.039	-0.031	57.277	-0.052	-0.052	0.000	0.000	0.000	0.000
367	A	404	MET	0	-0.094	-0.038	51.712	0.040	0.040	0.000	0.000	0.000	0.000
368	A	405	SER	0	-0.027	0.012	55.989	0.017	0.017	0.000	0.000	0.000	0.000
369	A	406	ARG	1	0.891	0.946	58.635	-4.888	-4.888	0.000	0.000	0.000	0.000
370	A	407	PHE	0	-0.045	-0.025	58.598	0.069	0.069	0.000	0.000	0.000	0.000
371	A	408	GLY	0	-0.044	-0.013	56.664	0.029	0.029	0.000	0.000	0.000	0.000
372	A	409	LEU	0	-0.018	0.003	53.704	0.100	0.100	0.000	0.000	0.000	0.000
373	A	410	THR	0	0.085	0.017	48.514	0.097	0.097	0.000	0.000	0.000	0.000
374	A	411	GLU	-1	-0.831	-0.926	48.104	6.245	6.245	0.000	0.000	0.000	0.000
375	A	412	THR	0	-0.181	-0.102	45.631	0.142	0.142	0.000	0.000	0.000	0.000
376	A	413	GLN	0	0.028	0.010	48.001	0.005	0.005	0.000	0.000	0.000	0.000
377	A	414	ALA	0	0.049	0.021	50.718	-0.068	-0.068	0.000	0.000	0.000	0.000
378	A	415	GLU	-1	-0.840	-0.910	48.302	6.155	6.155	0.000	0.000	0.000	0.000
379	A	416	ALA	0	-0.009	-0.008	49.469	-0.047	-0.047	0.000	0.000	0.000	0.000
380	A	417	ILE	0	-0.030	-0.023	51.197	-0.073	-0.073	0.000	0.000	0.000	0.000
381	A	418	LEU	0	-0.002	-0.001	53.966	-0.105	-0.105	0.000	0.000	0.000	0.000
382	A	419	GLU	-1	-0.959	-0.964	50.243	6.029	6.029	0.000	0.000	0.000	0.000
383	A	420	LEU	0	-0.095	-0.021	53.596	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	421	LYS	1	0.959	0.969	53.863	-5.813	-5.813	0.000	0.000	0.000	0.000
385	A	422	LEU	0	0.100	0.035	58.020	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	423	ARG	1	0.918	0.957	58.021	-5.222	-5.222	0.000	0.000	0.000	0.000
387	A	424	HIS	0	-0.012	-0.016	54.177	-0.039	-0.039	0.000	0.000	0.000	0.000
388	A	425	LEU	0	0.057	0.032	58.662	0.023	0.023	0.000	0.000	0.000	0.000
389	A	426	ALA	0	-0.035	0.004	61.554	-0.087	-0.087	0.000	0.000	0.000	0.000
390	A	427	LYS	1	1.045	0.993	61.897	-4.479	-4.479	0.000	0.000	0.000	0.000
391	A	428	LEU	0	0.003	-0.002	60.467	0.048	0.048	0.000	0.000	0.000	0.000
392	A	429	GLU	-1	-0.834	-0.910	56.645	5.559	5.559	0.000	0.000	0.000	0.000
393	A	430	GLU	-1	-0.784	-0.850	57.379	5.166	5.166	0.000	0.000	0.000	0.000
394	A	431	MET	0	-0.072	-0.045	58.196	0.050	0.050	0.000	0.000	0.000	0.000
395	A	432	LYS	1	0.828	0.904	54.646	-5.494	-5.494	0.000	0.000	0.000	0.000
396	A	433	ILE	0	0.003	0.012	53.418	0.111	0.111	0.000	0.000	0.000	0.000
397	A	434	ARG	1	0.887	0.920	53.795	-5.109	-5.109	0.000	0.000	0.000	0.000
398	A	435	GLY	0	0.008	0.014	54.862	0.037	0.037	0.000	0.000	0.000	0.000
399	A	436	GLU	-1	-0.721	-0.828	47.823	6.462	6.462	0.000	0.000	0.000	0.000
400	A	437	GLN	0	0.038	0.012	49.848	0.059	0.059	0.000	0.000	0.000	0.000
401	A	438	SER	0	0.014	0.009	50.942	0.065	0.065	0.000	0.000	0.000	0.000
402	A	439	GLU	-1	-1.000	-1.000	48.749	6.171	6.171	0.000	0.000	0.000	0.000
403	A	440	LEU	0	0.016	0.005	44.576	0.143	0.143	0.000	0.000	0.000	0.000
404	A	441	GLU	-1	-0.924	-0.955	46.595	6.019	6.019	0.000	0.000	0.000	0.000
405	A	442	LYS	1	0.863	0.926	48.350	-5.886	-5.886	0.000	0.000	0.000	0.000
406	A	443	GLU	-1	-0.817	-0.877	41.325	7.424	7.424	0.000	0.000	0.000	0.000
407	A	444	ARG	1	0.883	0.928	43.562	-6.218	-6.218	0.000	0.000	0.000	0.000
408	A	445	ASP	-1	-0.824	-0.885	43.830	6.538	6.538	0.000	0.000	0.000	0.000
409	A	446	GLN	0	-0.033	-0.007	42.575	0.074	0.074	0.000	0.000	0.000	0.000
410	A	447	LEU	0	-0.012	-0.014	37.985	0.140	0.140	0.000	0.000	0.000	0.000
411	A	448	GLN	0	0.057	0.017	40.050	0.070	0.070	0.000	0.000	0.000	0.000
412	A	449	GLY	0	-0.018	-0.015	42.119	0.009	0.009	0.000	0.000	0.000	0.000
413	A	450	ILE	0	-0.068	-0.047	37.555	0.028	0.028	0.000	0.000	0.000	0.000
414	A	451	LEU	0	-0.013	-0.005	35.165	0.163	0.163	0.000	0.000	0.000	0.000
415	A	452	ALA	0	0.020	0.034	38.666	0.112	0.112	0.000	0.000	0.000	0.000
416	A	453	SER	0	-0.066	-0.032	40.656	-0.096	-0.096	0.000	0.000	0.000	0.000
417	A	454	GLU	-1	-0.857	-0.931	36.513	8.542	8.542	0.000	0.000	0.000	0.000
418	A	455	ARG	1	0.985	0.994	38.319	-6.764	-6.764	0.000	0.000	0.000	0.000
419	A	456	LYS	1	0.891	0.936	40.089	-6.893	-6.893	0.000	0.000	0.000	0.000
420	A	457	MET	0	0.021	0.029	34.516	0.107	0.107	0.000	0.000	0.000	0.000
421	A	458	ASN	0	0.090	0.049	35.483	0.372	0.372	0.000	0.000	0.000	0.000
422	A	459	ASN	0	-0.044	-0.032	36.210	0.110	0.110	0.000	0.000	0.000	0.000
423	A	460	LEU	0	-0.032	-0.003	34.624	-0.019	-0.019	0.000	0.000	0.000	0.000
424	A	461	LEU	0	0.054	0.020	30.165	0.076	0.076	0.000	0.000	0.000	0.000
425	A	462	LYS	1	0.833	0.918	32.478	-7.891	-7.891	0.000	0.000	0.000	0.000
426	A	463	LYS	1	0.983	0.996	34.120	-7.433	-7.433	0.000	0.000	0.000	0.000
427	A	464	GLU	-1	-0.778	-0.846	30.915	9.520	9.520	0.000	0.000	0.000	0.000
428	A	465	LEU	0	0.018	0.012	27.723	0.136	0.136	0.000	0.000	0.000	0.000
429	A	466	GLN	0	-0.042	-0.036	30.831	0.038	0.038	0.000	0.000	0.000	0.000
430	A	467	ALA	0	-0.015	0.000	33.521	-0.022	-0.022	0.000	0.000	0.000	0.000
431	A	468	ASP	-1	-0.778	-0.902	28.022	10.308	10.308	0.000	0.000	0.000	0.000
432	A	469	ALA	0	-0.001	-0.009	29.280	0.195	0.195	0.000	0.000	0.000	0.000
433	A	470	GLN	0	-0.069	-0.033	30.296	-0.050	-0.050	0.000	0.000	0.000	0.000
434	A	471	ALA	0	-0.051	-0.021	30.758	-0.095	-0.095	0.000	0.000	0.000	0.000
435	A	472	TYR	0	-0.065	-0.063	25.984	0.036	0.036	0.000	0.000	0.000	0.000
436	A	473	GLY	0	-0.015	0.006	26.787	0.388	0.388	0.000	0.000	0.000	0.000
437	A	474	ASP	-1	-0.828	-0.882	26.680	11.114	11.114	0.000	0.000	0.000	0.000
438	A	475	ASP	-1	-0.869	-0.929	29.416	9.146	9.146	0.000	0.000	0.000	0.000
439	A	476	ARG	1	0.685	0.795	26.107	-10.781	-10.781	0.000	0.000	0.000	0.000
440	A	477	ARG	1	0.833	0.906	23.923	-11.670	-11.670	0.000	0.000	0.000	0.000
441	A	478	SER	0	0.014	0.003	24.768	-0.010	-0.010	0.000	0.000	0.000	0.000
442	A	479	PRO	0	-0.019	0.010	27.087	0.057	0.057	0.000	0.000	0.000	0.000
443	A	480	LEU	0	-0.017	-0.025	28.044	0.177	0.177	0.000	0.000	0.000	0.000
444	A	481	GLN	0	-0.039	-0.025	30.850	-0.495	-0.495	0.000	0.000	0.000	0.000
445	A	482	GLU	-1	-0.832	-0.892	32.428	9.379	9.379	0.000	0.000	0.000	0.000
446	A	483	ARG	1	0.783	0.850	33.319	-8.974	-8.974	0.000	0.000	0.000	0.000
447	A	484	GLU	-1	-0.878	-0.955	34.789	8.600	8.600	0.000	0.000	0.000	0.000
448	A	485	GLU	-1	-0.886	-0.915	33.681	9.220	9.220	0.000	0.000	0.000	0.000
449	A	486	ALA	0	0.009	0.012	31.911	-0.226	-0.226	0.000	0.000	0.000	0.000
450	A	487	LYS	1	0.803	0.884	33.913	-8.771	-8.771	0.000	0.000	0.000	0.000
451	A	488	ALA	0	0.007	0.014	34.284	-0.100	-0.100	0.000	0.000	0.000	0.000
452	A	489	MET	0	-0.016	0.014	36.187	-0.197	-0.197	0.000	0.000	0.000	0.000
453	A	490	SER	0	-0.047	-0.042	39.005	0.098	0.098	0.000	0.000	0.000	0.000
454	A	491	GLU	-1	-0.814	-0.919	41.422	7.612	7.612	0.000	0.000	0.000	0.000
455	A	492	HIS	0	-0.033	-0.004	42.844	-0.130	-0.130	0.000	0.000	0.000	0.000
456	A	493	ASP	-1	-0.874	-0.934	43.337	7.302	7.302	0.000	0.000	0.000	0.000
457	A	494	MET	0	0.057	0.029	39.029	0.080	0.080	0.000	0.000	0.000	0.000
458	A	495	LEU	0	-0.063	-0.020	44.573	-0.093	-0.093	0.000	0.000	0.000	0.000
459	A	496	PRO	0	-0.040	-0.034	48.206	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	497	SER	0	-0.012	0.004	49.276	0.023	0.023	0.000	0.000	0.000	0.000
461	A	498	GLU	-1	-0.891	-0.963	51.606	5.978	5.978	0.000	0.000	0.000	0.000
462	A	499	PRO	0	-0.077	-0.038	54.403	-0.068	-0.068	0.000	0.000	0.000	0.000
463	A	500	VAL	0	-0.003	-0.001	57.214	-0.071	-0.071	0.000	0.000	0.000	0.000
464	A	501	THR	0	-0.001	0.028	60.082	0.020	0.020	0.000	0.000	0.000	0.000
465	A	502	ILE	0	-0.007	-0.008	60.837	-0.063	-0.063	0.000	0.000	0.000	0.000
466	A	503	VAL	0	0.001	-0.004	64.384	-0.044	-0.044	0.000	0.000	0.000	0.000
467	A	504	LEU	0	0.021	0.030	68.140	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	505	SER	0	-0.002	-0.030	70.062	-0.029	-0.029	0.000	0.000	0.000	0.000
469	A	506	GLN	0	0.059	0.013	73.824	0.051	0.051	0.000	0.000	0.000	0.000
470	A	507	MET	0	-0.034	-0.009	76.703	-0.021	-0.021	0.000	0.000	0.000	0.000
471	A	508	GLY	0	0.039	0.040	73.918	-0.017	-0.017	0.000	0.000	0.000	0.000
472	A	509	TRP	0	-0.074	-0.033	72.209	0.045	0.045	0.000	0.000	0.000	0.000
473	A	510	VAL	0	0.021	0.006	66.781	0.000	0.000	0.000	0.000	0.000	0.000
474	A	511	ARG	1	0.865	0.909	68.221	-4.475	-4.475	0.000	0.000	0.000	0.000
475	A	512	SER	0	0.035	0.043	61.838	0.005	0.005	0.000	0.000	0.000	0.000
476	A	513	ALA	0	0.003	-0.003	64.849	-0.021	-0.021	0.000	0.000	0.000	0.000
477	A	514	LYS	1	0.902	0.932	62.147	-5.064	-5.064	0.000	0.000	0.000	0.000
478	A	515	GLY	0	0.058	0.052	60.392	-0.085	-0.085	0.000	0.000	0.000	0.000
479	A	531	PHE	0	0.021	0.010	72.209	0.003	0.003	0.000	0.000	0.000	0.000
480	A	532	LYS	1	0.814	0.896	72.544	-4.532	-4.532	0.000	0.000	0.000	0.000
481	A	533	ALA	0	0.010	0.014	68.955	0.003	0.003	0.000	0.000	0.000	0.000
482	A	534	ALA	0	0.014	0.002	67.238	0.005	0.005	0.000	0.000	0.000	0.000
483	A	535	VAL	0	-0.006	0.017	62.374	0.005	0.005	0.000	0.000	0.000	0.000
484	A	536	LYS	1	0.872	0.903	56.984	-5.573	-5.573	0.000	0.000	0.000	0.000
485	A	537	GLY	0	0.031	0.011	56.494	0.040	0.040	0.000	0.000	0.000	0.000
486	A	538	LYS	1	0.934	0.965	48.361	-6.594	-6.594	0.000	0.000	0.000	0.000
487	A	539	SER	0	0.008	-0.012	54.289	-0.075	-0.075	0.000	0.000	0.000	0.000
488	A	540	ASN	0	0.008	0.005	48.682	-0.155	-0.155	0.000	0.000	0.000	0.000
489	A	541	GLN	0	0.013	0.026	52.489	0.039	0.039	0.000	0.000	0.000	0.000
490	A	542	PRO	0	0.025	0.009	53.364	-0.095	-0.095	0.000	0.000	0.000	0.000
491	A	543	VAL	0	0.007	-0.010	56.350	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	544	VAL	0	0.000	-0.006	58.793	-0.019	-0.019	0.000	0.000	0.000	0.000
493	A	545	PHE	0	-0.003	-0.004	61.472	-0.094	-0.094	0.000	0.000	0.000	0.000
494	A	546	VAL	0	0.004	-0.014	64.403	0.069	0.069	0.000	0.000	0.000	0.000
495	A	547	ASP	-1	-0.777	-0.875	66.740	4.680	4.680	0.000	0.000	0.000	0.000
496	A	548	SER	0	0.029	-0.006	69.801	0.032	0.032	0.000	0.000	0.000	0.000
497	A	549	THR	0	-0.060	-0.029	69.742	-0.062	-0.062	0.000	0.000	0.000	0.000
498	A	550	GLY	0	0.007	0.016	68.353	0.010	0.010	0.000	0.000	0.000	0.000
499	A	551	ARG	1	0.764	0.870	64.019	-4.886	-4.886	0.000	0.000	0.000	0.000
500	A	552	SER	0	-0.004	-0.006	60.271	-0.058	-0.058	0.000	0.000	0.000	0.000
501	A	553	TYR	0	-0.069	-0.064	61.546	0.042	0.042	0.000	0.000	0.000	0.000
502	A	554	ALA	0	0.021	0.017	57.216	0.003	0.003	0.000	0.000	0.000	0.000
503	A	555	ILE	0	-0.010	-0.003	59.299	-0.021	-0.021	0.000	0.000	0.000	0.000
504	A	556	ASP	-1	-0.767	-0.857	54.990	5.955	5.955	0.000	0.000	0.000	0.000
505	A	557	PRO	0	0.029	0.013	56.749	-0.105	-0.105	0.000	0.000	0.000	0.000
506	A	558	ILE	0	-0.002	0.000	53.701	-0.067	-0.067	0.000	0.000	0.000	0.000
507	A	559	THR	0	-0.069	-0.043	58.280	-0.077	-0.077	0.000	0.000	0.000	0.000
508	A	560	LEU	0	-0.021	-0.001	60.732	-0.092	-0.092	0.000	0.000	0.000	0.000
509	A	561	PRO	0	0.043	0.040	63.366	0.046	0.046	0.000	0.000	0.000	0.000
510	A	562	SER	0	-0.025	-0.021	65.743	-0.019	-0.019	0.000	0.000	0.000	0.000
511	A	563	ALA	0	0.029	0.009	66.612	-0.039	-0.039	0.000	0.000	0.000	0.000
512	A	564	ARG	1	0.910	0.950	67.804	-4.734	-4.734	0.000	0.000	0.000	0.000
513	A	565	GLY	0	0.039	0.011	71.425	0.039	0.039	0.000	0.000	0.000	0.000
514	A	566	GLN	0	0.030	0.035	70.588	-0.025	-0.025	0.000	0.000	0.000	0.000
515	A	567	GLY	0	0.002	0.008	70.281	0.072	0.072	0.000	0.000	0.000	0.000
516	A	568	GLU	-1	-0.773	-0.889	66.619	4.869	4.869	0.000	0.000	0.000	0.000
517	A	569	PRO	0	-0.007	0.012	70.740	0.017	0.017	0.000	0.000	0.000	0.000
518	A	570	LEU	0	0.038	0.003	66.744	0.056	0.056	0.000	0.000	0.000	0.000
519	A	571	THR	0	0.060	0.012	69.081	0.065	0.065	0.000	0.000	0.000	0.000
520	A	572	GLY	0	-0.030	-0.004	70.338	0.016	0.016	0.000	0.000	0.000	0.000
521	A	573	LYS	1	0.791	0.871	62.936	-4.992	-4.992	0.000	0.000	0.000	0.000
522	A	574	LEU	0	-0.025	0.000	63.790	0.094	0.094	0.000	0.000	0.000	0.000
523	A	575	THR	0	-0.035	-0.016	66.152	-0.077	-0.077	0.000	0.000	0.000	0.000
524	A	576	LEU	0	0.019	0.024	67.679	0.045	0.045	0.000	0.000	0.000	0.000
525	A	577	PRO	0	0.014	0.003	69.550	-0.036	-0.036	0.000	0.000	0.000	0.000
526	A	578	PRO	0	0.008	-0.013	72.440	-0.023	-0.023	0.000	0.000	0.000	0.000
527	A	579	GLY	0	0.005	0.013	76.160	-0.026	-0.026	0.000	0.000	0.000	0.000
528	A	580	ALA	0	-0.034	0.003	72.989	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	581	THR	0	-0.005	0.005	74.375	0.002	0.002	0.000	0.000	0.000	0.000
530	A	582	VAL	0	-0.005	-0.020	68.845	0.049	0.049	0.000	0.000	0.000	0.000
531	A	583	ASP	-1	-0.854	-0.901	71.160	4.383	4.383	0.000	0.000	0.000	0.000
532	A	584	HIS	0	-0.002	-0.006	67.908	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	585	MET	0	-0.049	-0.033	64.694	0.027	0.027	0.000	0.000	0.000	0.000
534	A	586	LEU	0	0.003	-0.001	61.407	-0.019	-0.019	0.000	0.000	0.000	0.000
535	A	587	MET	0	-0.026	-0.010	57.418	-0.006	-0.006	0.000	0.000	0.000	0.000
536	A	588	GLU	-1	-0.803	-0.877	57.022	5.481	5.481	0.000	0.000	0.000	0.000
537	A	589	SER	0	-0.022	-0.022	50.900	0.059	0.059	0.000	0.000	0.000	0.000
538	A	590	ASP	-1	-0.856	-0.923	49.820	6.361	6.361	0.000	0.000	0.000	0.000
539	A	591	ASP	-1	-0.833	-0.912	49.145	6.419	6.419	0.000	0.000	0.000	0.000
540	A	592	GLN	0	-0.050	-0.010	51.301	0.035	0.035	0.000	0.000	0.000	0.000
541	A	593	LYS	1	0.909	0.947	53.052	-6.068	-6.068	0.000	0.000	0.000	0.000
542	A	594	LEU	0	0.005	0.008	56.657	-0.082	-0.082	0.000	0.000	0.000	0.000
543	A	595	LEU	0	0.010	0.001	60.149	0.030	0.030	0.000	0.000	0.000	0.000
544	A	596	MET	0	0.008	0.023	62.588	-0.070	-0.070	0.000	0.000	0.000	0.000
545	A	597	ALA	0	0.027	-0.016	65.028	0.003	0.003	0.000	0.000	0.000	0.000
546	A	598	SER	0	-0.004	0.004	68.507	-0.029	-0.029	0.000	0.000	0.000	0.000
547	A	599	ASP	-1	-0.740	-0.865	71.810	4.271	4.271	0.000	0.000	0.000	0.000
548	A	600	ALA	0	0.043	0.011	74.285	-0.060	-0.060	0.000	0.000	0.000	0.000
549	A	601	GLY	0	-0.031	-0.015	74.131	-0.031	-0.031	0.000	0.000	0.000	0.000
550	A	602	TYR	0	-0.066	-0.051	69.816	0.029	0.029	0.000	0.000	0.000	0.000
551	A	603	GLY	0	0.073	0.018	67.276	-0.027	-0.027	0.000	0.000	0.000	0.000
552	A	604	PHE	0	-0.052	-0.030	60.746	0.003	0.003	0.000	0.000	0.000	0.000
553	A	605	VAL	0	0.072	0.046	58.217	-0.017	-0.017	0.000	0.000	0.000	0.000
554	A	606	CYS	0	-0.049	-0.028	57.310	0.013	0.013	0.000	0.000	0.000	0.000
555	A	607	THR	0	0.010	0.014	52.155	-0.013	-0.013	0.000	0.000	0.000	0.000
556	A	608	PHE	0	0.054	0.017	54.690	-0.080	-0.080	0.000	0.000	0.000	0.000
557	A	609	ASN	0	0.020	-0.002	49.864	-0.119	-0.119	0.000	0.000	0.000	0.000
558	A	610	ASP	-1	-0.828	-0.893	53.768	5.915	5.915	0.000	0.000	0.000	0.000
559	A	611	LEU	0	-0.043	-0.030	56.018	-0.136	-0.136	0.000	0.000	0.000	0.000
560	A	612	VAL	0	-0.036	-0.006	53.597	-0.107	-0.107	0.000	0.000	0.000	0.000
561	A	613	ALA	0	-0.013	0.007	55.513	0.079	0.079	0.000	0.000	0.000	0.000
562	A	614	ARG	1	0.873	0.894	52.604	-6.134	-6.134	0.000	0.000	0.000	0.000
563	A	615	ASN	0	-0.025	0.000	56.980	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	616	ARG	1	0.954	0.965	58.711	-4.938	-4.938	0.000	0.000	0.000	0.000
565	A	617	ALA	0	0.004	0.003	62.326	-0.073	-0.073	0.000	0.000	0.000	0.000
566	A	618	GLY	0	0.092	0.075	62.012	-0.091	-0.091	0.000	0.000	0.000	0.000
567	A	619	LYS	1	0.818	0.891	57.124	-5.563	-5.563	0.000	0.000	0.000	0.000
568	A	620	ALA	0	-0.031	-0.015	61.720	-0.065	-0.065	0.000	0.000	0.000	0.000
569	A	621	LEU	0	0.000	0.004	60.569	0.063	0.063	0.000	0.000	0.000	0.000
570	A	622	ILE	0	0.015	0.023	63.284	0.028	0.028	0.000	0.000	0.000	0.000
571	A	623	THR	0	-0.042	-0.026	66.263	-0.029	-0.029	0.000	0.000	0.000	0.000
572	A	624	LEU	0	0.016	0.007	69.028	0.002	0.002	0.000	0.000	0.000	0.000
573	A	625	PRO	0	-0.075	-0.040	72.538	-0.025	-0.025	0.000	0.000	0.000	0.000
574	A	626	GLU	-1	-0.911	-0.961	75.318	4.025	4.025	0.000	0.000	0.000	0.000
575	A	627	ASN	0	-0.058	-0.037	78.693	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	628	ALA	0	-0.002	0.029	75.316	-0.022	-0.022	0.000	0.000	0.000	0.000
577	A	629	HIS	0	-0.007	-0.029	75.012	0.008	0.008	0.000	0.000	0.000	0.000
578	A	630	VAL	0	-0.041	-0.021	68.629	0.030	0.030	0.000	0.000	0.000	0.000
579	A	631	MET	0	-0.022	0.002	70.299	-0.059	-0.059	0.000	0.000	0.000	0.000
580	A	632	PRO	0	-0.004	-0.017	69.577	0.062	0.062	0.000	0.000	0.000	0.000
581	A	633	PRO	0	-0.023	-0.001	64.611	0.007	0.007	0.000	0.000	0.000	0.000
582	A	634	VAL	0	-0.010	-0.005	65.140	-0.014	-0.014	0.000	0.000	0.000	0.000
583	A	635	VAL	0	0.025	0.006	59.653	0.079	0.079	0.000	0.000	0.000	0.000
584	A	636	ILE	0	-0.053	-0.019	58.960	-0.035	-0.035	0.000	0.000	0.000	0.000
585	A	637	GLU	-1	-0.924	-0.969	58.227	5.421	5.421	0.000	0.000	0.000	0.000
586	A	638	ASP	-1	-0.752	-0.851	57.069	5.737	5.737	0.000	0.000	0.000	0.000
587	A	639	ALA	0	-0.069	-0.017	55.899	-0.086	-0.086	0.000	0.000	0.000	0.000
588	A	640	SER	0	-0.083	-0.053	57.920	-0.085	-0.085	0.000	0.000	0.000	0.000
589	A	641	ASP	-1	-0.850	-0.922	60.178	5.135	5.135	0.000	0.000	0.000	0.000
590	A	642	MET	0	-0.060	-0.032	63.084	0.026	0.026	0.000	0.000	0.000	0.000
591	A	643	LEU	0	-0.011	0.005	66.119	-0.006	-0.006	0.000	0.000	0.000	0.000
592	A	644	LEU	0	-0.020	-0.027	67.976	-0.068	-0.068	0.000	0.000	0.000	0.000
593	A	645	ALA	0	0.008	0.012	71.635	0.008	0.008	0.000	0.000	0.000	0.000
594	A	646	ILE	0	0.000	-0.017	73.964	-0.058	-0.058	0.000	0.000	0.000	0.000
595	A	647	THR	0	-0.025	-0.016	77.512	0.027	0.027	0.000	0.000	0.000	0.000
596	A	648	GLN	0	-0.011	-0.006	79.975	0.005	0.005	0.000	0.000	0.000	0.000
597	A	649	ALA	0	-0.019	0.001	82.861	-0.052	-0.052	0.000	0.000	0.000	0.000
598	A	650	GLY	0	0.013	0.012	83.078	-0.052	-0.052	0.000	0.000	0.000	0.000
599	A	651	ARG	1	0.794	0.880	80.857	-3.936	-3.936	0.000	0.000	0.000	0.000
600	A	652	MET	0	0.008	0.008	76.998	0.012	0.012	0.000	0.000	0.000	0.000
601	A	653	LEU	0	-0.035	-0.015	73.097	-0.037	-0.037	0.000	0.000	0.000	0.000
602	A	654	MET	0	-0.029	0.000	70.389	0.026	0.026	0.000	0.000	0.000	0.000
603	A	655	PHE	0	0.056	0.020	66.558	-0.037	-0.037	0.000	0.000	0.000	0.000
604	A	656	PRO	0	0.076	0.033	63.255	0.000	0.000	0.000	0.000	0.000	0.000
605	A	657	VAL	0	0.034	0.005	60.942	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	658	SER	0	-0.007	-0.020	58.733	0.073	0.073	0.000	0.000	0.000	0.000
607	A	659	ASP	-1	-0.921	-0.964	60.594	5.017	5.017	0.000	0.000	0.000	0.000
608	A	660	LEU	0	-0.105	-0.033	63.043	-0.085	-0.085	0.000	0.000	0.000	0.000
609	A	661	PRO	0	-0.014	-0.012	60.483	0.080	0.080	0.000	0.000	0.000	0.000
610	A	662	GLN	0	0.035	0.031	53.426	-0.044	-0.044	0.000	0.000	0.000	0.000
611	A	663	LEU	0	-0.053	-0.022	57.805	0.025	0.025	0.000	0.000	0.000	0.000
612	A	664	SER	0	0.029	0.003	55.239	0.060	0.060	0.000	0.000	0.000	0.000
613	A	665	LYS	1	0.901	0.943	57.922	-5.518	-5.518	0.000	0.000	0.000	0.000
614	A	666	GLY	0	-0.013	0.005	61.163	0.020	0.020	0.000	0.000	0.000	0.000
615	A	667	LYS	1	0.954	0.978	64.496	-4.541	-4.541	0.000	0.000	0.000	0.000
616	A	668	GLY	0	0.048	0.040	64.980	-0.030	-0.030	0.000	0.000	0.000	0.000
617	A	669	ASN	0	-0.046	-0.027	64.425	-0.007	-0.007	0.000	0.000	0.000	0.000
618	A	670	LYS	1	0.898	0.933	67.544	-4.380	-4.380	0.000	0.000	0.000	0.000
619	A	671	ILE	0	0.025	0.034	67.903	0.057	0.057	0.000	0.000	0.000	0.000
620	A	672	ILE	0	0.030	0.003	70.915	-0.013	-0.013	0.000	0.000	0.000	0.000
621	A	673	ASN	0	-0.061	-0.020	74.680	0.013	0.013	0.000	0.000	0.000	0.000
622	A	674	ILE	0	0.022	0.015	77.138	-0.051	-0.051	0.000	0.000	0.000	0.000
623	A	675	PRO	0	-0.032	-0.007	79.052	0.052	0.052	0.000	0.000	0.000	0.000
624	A	676	SER	0	0.022	-0.006	78.612	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	677	ALA	0	0.077	0.039	80.326	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	678	GLU	-1	-0.946	-0.975	83.882	3.813	3.813	0.000	0.000	0.000	0.000
627	A	679	ALA	0	-0.003	0.007	79.584	-0.014	-0.014	0.000	0.000	0.000	0.000
628	A	680	ALA	0	0.046	0.037	81.704	-0.006	-0.006	0.000	0.000	0.000	0.000
629	A	681	ARG	1	0.778	0.865	82.520	-3.760	-3.760	0.000	0.000	0.000	0.000
630	A	682	GLY	0	0.025	0.017	83.669	-0.045	-0.045	0.000	0.000	0.000	0.000
631	A	683	GLU	-1	-0.894	-0.924	84.728	3.680	3.680	0.000	0.000	0.000	0.000
632	A	684	ASP	-1	-0.790	-0.881	82.825	3.964	3.964	0.000	0.000	0.000	0.000
633	A	685	GLY	0	0.048	0.005	79.781	0.011	0.011	0.000	0.000	0.000	0.000
634	A	686	LEU	0	-0.083	-0.029	72.652	-0.024	-0.024	0.000	0.000	0.000	0.000
635	A	687	ALA	0	0.032	0.013	77.103	0.011	0.011	0.000	0.000	0.000	0.000
636	A	688	GLN	0	-0.019	-0.030	75.286	0.066	0.066	0.000	0.000	0.000	0.000
637	A	689	LEU	0	0.005	-0.002	68.782	-0.005	-0.005	0.000	0.000	0.000	0.000
638	A	690	TYR	0	-0.001	0.000	69.283	0.026	0.026	0.000	0.000	0.000	0.000
639	A	691	VAL	0	0.013	0.004	63.161	-0.009	-0.009	0.000	0.000	0.000	0.000
640	A	692	LEU	0	-0.032	-0.006	65.933	0.001	0.001	0.000	0.000	0.000	0.000
641	A	693	PRO	0	0.114	0.053	64.021	0.004	0.004	0.000	0.000	0.000	0.000
642	A	694	PRO	0	0.011	0.015	63.341	-0.114	-0.114	0.000	0.000	0.000	0.000
643	A	695	GLN	0	-0.057	-0.042	66.505	-0.062	-0.062	0.000	0.000	0.000	0.000
644	A	696	SER	0	0.026	0.028	68.988	-0.027	-0.027	0.000	0.000	0.000	0.000
645	A	697	THR	0	-0.023	-0.021	70.904	-0.065	-0.065	0.000	0.000	0.000	0.000
646	A	698	LEU	0	0.037	0.027	72.305	0.023	0.023	0.000	0.000	0.000	0.000
647	A	699	THR	0	-0.035	0.001	76.003	-0.091	-0.091	0.000	0.000	0.000	0.000
648	A	700	ILE	0	0.015	0.002	78.050	0.023	0.023	0.000	0.000	0.000	0.000
649	A	701	HIS	0	-0.116	-0.072	79.747	-0.106	-0.106	0.000	0.000	0.000	0.000
650	A	702	VAL	0	0.030	0.017	82.534	0.018	0.018	0.000	0.000	0.000	0.000
651	A	703	GLY	0	0.053	0.031	85.514	-0.063	-0.063	0.000	0.000	0.000	0.000
652	A	704	LYS	1	0.849	0.900	86.384	-3.704	-3.704	0.000	0.000	0.000	0.000
653	A	705	ARG	1	0.956	0.991	87.849	-3.660	-3.660	0.000	0.000	0.000	0.000
654	A	706	LYS	1	0.976	0.986	83.324	-3.817	-3.817	0.000	0.000	0.000	0.000
655	A	707	ILE	0	-0.008	0.006	83.244	-0.029	-0.029	0.000	0.000	0.000	0.000
656	A	708	LYS	1	0.870	0.918	78.877	-4.044	-4.044	0.000	0.000	0.000	0.000
657	A	709	LEU	0	-0.031	-0.018	78.237	-0.038	-0.038	0.000	0.000	0.000	0.000
658	A	710	ARG	1	0.850	0.907	76.826	-3.993	-3.993	0.000	0.000	0.000	0.000
659	A	711	PRO	0	0.080	0.022	72.644	-0.011	-0.011	0.000	0.000	0.000	0.000
660	A	712	GLU	-1	-0.830	-0.895	74.660	4.106	4.106	0.000	0.000	0.000	0.000
661	A	713	GLU	-1	-0.854	-0.926	77.524	3.994	3.994	0.000	0.000	0.000	0.000
662	A	714	LEU	0	0.022	0.010	73.455	-0.017	-0.017	0.000	0.000	0.000	0.000
663	A	715	GLN	0	0.006	0.008	72.551	-0.024	-0.024	0.000	0.000	0.000	0.000
664	A	716	LYS	1	0.845	0.931	75.213	-4.016	-4.016	0.000	0.000	0.000	0.000
665	A	717	VAL	0	-0.057	-0.020	75.607	-0.043	-0.043	0.000	0.000	0.000	0.000
666	A	718	THR	0	-0.021	-0.005	71.174	0.058	0.058	0.000	0.000	0.000	0.000
667	A	719	GLY	0	-0.013	-0.016	72.691	-0.056	-0.056	0.000	0.000	0.000	0.000
668	A	720	GLU	-1	-0.823	-0.880	70.866	4.538	4.538	0.000	0.000	0.000	0.000
669	A	721	ARG	1	0.907	0.963	65.570	-5.018	-5.018	0.000	0.000	0.000	0.000
670	A	722	GLY	0	-0.049	-0.020	70.823	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	723	ARG	1	0.819	0.882	73.082	-4.449	-4.449	0.000	0.000	0.000	0.000
672	A	724	ARG	1	0.967	0.976	76.279	-3.898	-3.898	0.000	0.000	0.000	0.000
673	A	725	GLY	0	0.050	0.037	78.084	-0.016	-0.016	0.000	0.000	0.000	0.000
674	A	726	THR	0	0.011	0.002	78.723	-0.055	-0.055	0.000	0.000	0.000	0.000
675	A	727	LEU	0	-0.045	-0.013	81.440	0.018	0.018	0.000	0.000	0.000	0.000
676	A	728	MET	0	0.019	0.011	81.716	-0.025	-0.025	0.000	0.000	0.000	0.000
677	A	729	ARG	1	0.947	0.960	84.939	-3.564	-3.564	0.000	0.000	0.000	0.000
678	A	730	GLY	0	-0.019	-0.007	87.737	0.005	0.005	0.000	0.000	0.000	0.000
679	A	731	LEU	0	-0.014	0.000	80.942	0.002	0.002	0.000	0.000	0.000	0.000
680	A	732	GLN	0	0.001	-0.017	84.100	0.008	0.008	0.000	0.000	0.000	0.000
681	A	733	ARG	1	0.936	0.953	84.578	-3.652	-3.652	0.000	0.000	0.000	0.000
682	A	734	ILE	0	-0.008	0.015	79.475	-0.020	-0.020	0.000	0.000	0.000	0.000
683	A	735	ASP	-1	-0.822	-0.900	81.358	3.869	3.869	0.000	0.000	0.000	0.000
684	A	736	ARG	1	0.830	0.887	75.635	-4.171	-4.171	0.000	0.000	0.000	0.000
685	A	737	VAL	0	0.003	0.001	74.489	-0.054	-0.054	0.000	0.000	0.000	0.000
686	A	738	GLU	-1	-0.825	-0.867	74.224	4.200	4.200	0.000	0.000	0.000	0.000
687	A	739	ILE	0	0.026	-0.007	68.979	-0.032	-0.032	0.000	0.000	0.000	0.000
688	A	740	ASP	-1	-0.834	-0.909	71.134	4.260	4.260	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)