FMO DATABASE

FMODB ID: 4N4LN

Calculation Name: 1CII-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CII

Chain ID: A

ChEMBL ID:

UniProt ID: P06716

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	602
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9641396.080045
FMO2-HF: Nuclear repulsion	9409612.38258
FMO2-HF: Total energy	-231783.697465
FMO2-MP2: Total energy	-232474.212976

3D Structure Molmil

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:23:GLU )

Summations of interaction energy for fragment #1(A:23:GLU )

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.
-191.868	-179.398	12.946	-11.425	-13.99	0.128

Interaction energy analysis for fragmet #1(A:23:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.825 / q_NPA : -0.936

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	25	MET	0	-0.003	0.015	2.350	-27.586	-20.734	3.683	-5.120	-5.415	0.049
4	A	26	ALA	0	-0.033	-0.015	3.020	2.895	3.478	0.918	0.010	-1.511	0.001
5	A	27	VAL	0	-0.004	-0.005	3.046	-2.709	-1.378	0.166	-0.596	-0.901	0.006
6	A	28	ASP	-1	-0.863	-0.951	5.892	27.121	27.121	0.000	0.000	0.000	0.000
7	A	29	ILE	0	0.052	0.050	8.538	-3.404	-3.404	0.000	0.000	0.000	0.000
8	A	30	TYR	0	-0.064	-0.043	7.086	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	31	VAL	0	-0.020	-0.011	10.281	-2.207	-2.207	0.000	0.000	0.000	0.000
10	A	32	ASN	0	-0.061	-0.052	12.685	-0.897	-0.897	0.000	0.000	0.000	0.000
11	A	33	PRO	0	0.007	0.027	14.821	0.341	0.341	0.000	0.000	0.000	0.000
12	A	34	PRO	0	0.008	0.016	16.214	-0.764	-0.764	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.883	0.938	19.296	-13.015	-13.015	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.006	-0.013	22.377	-0.375	-0.375	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.872	-0.928	25.624	11.683	11.683	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.008	-0.011	28.472	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	39	PHE	0	-0.003	-0.013	32.022	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	40	HIS	0	-0.013	0.013	32.265	-0.415	-0.415	0.000	0.000	0.000	0.000
19	A	41	GLY	0	0.015	-0.005	37.038	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.051	-0.015	40.545	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	43	PRO	0	-0.025	-0.017	43.949	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.016	0.013	46.707	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	45	ALA	0	0.000	-0.007	49.351	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	46	TRP	0	-0.073	-0.044	50.514	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	47	SER	0	0.050	0.013	54.945	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	48	SER	0	-0.084	-0.043	57.459	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	49	PHE	0	0.010	0.013	59.667	0.095	0.095	0.000	0.000	0.000	0.000
28	A	50	GLY	0	0.053	0.015	60.965	0.009	0.009	0.000	0.000	0.000	0.000
29	A	51	ASN	0	-0.048	-0.005	54.035	0.048	0.048	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.835	0.910	57.865	-4.954	-4.954	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.037	-0.006	55.646	0.025	0.025	0.000	0.000	0.000	0.000
32	A	54	ILE	0	0.020	0.007	58.938	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	55	TRP	0	-0.061	-0.037	54.036	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	56	GLY	0	-0.001	0.018	59.816	0.010	0.010	0.000	0.000	0.000	0.000
35	A	57	GLY	0	-0.038	-0.028	60.587	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	58	ASN	0	0.007	-0.019	63.713	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.972	-1.004	66.769	4.657	4.657	0.000	0.000	0.000	0.000
38	A	60	TRP	0	-0.008	0.026	68.776	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	61	VAL	0	-0.042	-0.020	69.281	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	62	ASP	-1	-0.847	-0.934	71.626	4.396	4.396	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.855	-0.906	66.906	4.883	4.883	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.015	0.002	67.488	0.080	0.080	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.066	-0.005	64.617	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	66	THR	0	0.055	0.021	66.594	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	67	ARG	1	1.017	0.986	66.537	-4.525	-4.525	0.000	0.000	0.000	0.000
46	A	68	SER	0	0.011	0.001	65.584	0.053	0.053	0.000	0.000	0.000	0.000
47	A	69	ASP	-1	-0.857	-0.942	63.805	5.080	5.080	0.000	0.000	0.000	0.000
48	A	70	ILE	0	-0.017	-0.007	61.622	0.116	0.116	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.957	-0.977	60.635	5.129	5.129	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.873	0.950	59.705	-5.056	-5.056	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.944	0.965	56.367	-5.475	-5.475	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.839	-0.931	56.030	5.684	5.684	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.917	0.973	55.051	-5.259	-5.259	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.779	-0.878	53.384	5.939	5.939	0.000	0.000	0.000	0.000
55	A	77	ILE	0	0.043	0.014	51.478	0.172	0.172	0.000	0.000	0.000	0.000
56	A	78	THR	0	-0.065	-0.038	50.357	0.162	0.162	0.000	0.000	0.000	0.000
57	A	79	ALA	0	-0.036	-0.030	49.489	0.149	0.149	0.000	0.000	0.000	0.000
58	A	80	TYR	0	0.064	0.027	44.104	0.189	0.189	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.880	0.926	45.752	-6.240	-6.240	0.000	0.000	0.000	0.000
60	A	82	ASN	0	-0.015	-0.008	44.616	0.290	0.290	0.000	0.000	0.000	0.000
61	A	83	THR	0	-0.019	-0.002	42.102	0.196	0.196	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.008	0.002	40.866	0.264	0.264	0.000	0.000	0.000	0.000
63	A	85	SER	0	-0.039	-0.025	39.991	0.294	0.294	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.014	-0.009	39.440	0.190	0.190	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.019	0.010	36.710	0.452	0.452	0.000	0.000	0.000	0.000
66	A	88	GLN	0	0.045	0.019	34.666	0.295	0.295	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.940	0.963	34.903	-7.550	-7.550	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.927	-0.971	32.874	9.250	9.250	0.000	0.000	0.000	0.000
69	A	91	ASN	0	-0.015	-0.019	31.180	0.692	0.692	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.901	-0.942	30.374	10.127	10.127	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.008	0.001	29.207	0.538	0.538	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.947	0.990	26.263	-10.936	-10.936	0.000	0.000	0.000	0.000
73	A	95	ARG	1	0.932	0.978	25.356	-10.107	-10.107	0.000	0.000	0.000	0.000
74	A	96	THR	0	-0.025	-0.017	25.458	0.393	0.393	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.859	-0.948	22.010	13.941	13.941	0.000	0.000	0.000	0.000
76	A	98	ALA	0	0.034	0.029	21.158	0.731	0.731	0.000	0.000	0.000	0.000
77	A	99	GLY	0	0.040	0.016	21.023	0.607	0.607	0.000	0.000	0.000	0.000
78	A	100	LYS	1	0.861	0.934	21.337	-12.021	-12.021	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.952	0.969	16.489	-15.718	-15.718	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.038	0.005	17.179	0.969	0.969	0.000	0.000	0.000	0.000
81	A	103	SER	0	0.000	-0.011	18.424	0.257	0.257	0.000	0.000	0.000	0.000
82	A	104	ALA	0	-0.006	0.000	14.882	0.435	0.435	0.000	0.000	0.000	0.000
83	A	105	ALA	0	-0.049	-0.034	13.938	1.003	1.003	0.000	0.000	0.000	0.000
84	A	106	ILE	0	0.010	0.000	14.377	0.851	0.851	0.000	0.000	0.000	0.000
85	A	107	ALA	0	0.027	0.022	14.995	0.211	0.211	0.000	0.000	0.000	0.000
86	A	108	ALA	0	-0.069	-0.033	10.573	0.481	0.481	0.000	0.000	0.000	0.000
87	A	109	ARG	1	0.977	0.999	12.469	-16.246	-16.246	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.958	-0.967	14.037	14.836	14.836	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.967	0.984	8.378	-27.095	-27.095	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.929	-0.976	9.123	29.631	29.631	0.000	0.000	0.000	0.000
91	A	113	GLU	-1	-0.887	-0.952	11.807	15.073	15.073	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.070	-0.044	15.253	-0.817	-0.817	0.000	0.000	0.000	0.000
93	A	115	THR	0	-0.003	-0.008	11.014	-0.381	-0.381	0.000	0.000	0.000	0.000
94	A	116	LEU	0	-0.031	-0.017	14.116	-0.480	-0.480	0.000	0.000	0.000	0.000
95	A	117	LYS	1	0.941	0.967	15.174	-14.945	-14.945	0.000	0.000	0.000	0.000
96	A	118	THR	0	0.013	0.012	16.404	-0.485	-0.485	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.027	0.006	12.245	-0.416	-0.416	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.845	0.886	16.323	-16.222	-16.222	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.059	-0.013	19.408	-0.636	-0.636	0.000	0.000	0.000	0.000
100	A	122	GLY	0	-0.018	0.003	19.976	-0.571	-0.571	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.088	-0.038	20.667	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	124	ALA	0	0.008	0.013	15.214	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.863	-0.949	15.249	15.964	15.964	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.047	0.028	15.421	0.984	0.984	0.000	0.000	0.000	0.000
105	A	127	ALA	0	0.009	0.038	13.294	0.920	0.920	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.915	-0.954	11.050	23.081	23.081	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.013	-0.027	11.260	1.913	1.913	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.009	-0.018	13.438	0.533	0.533	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.891	0.947	6.801	-27.160	-27.160	0.000	0.000	0.000	0.000
110	A	132	GLN	0	0.043	0.042	9.381	4.412	4.412	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.848	-0.910	10.736	18.413	18.413	0.000	0.000	0.000	0.000
112	A	134	PHE	0	-0.013	-0.005	7.222	-0.306	-0.306	0.000	0.000	0.000	0.000
113	A	135	ARG	1	0.871	0.918	4.096	-39.504	-39.153	0.001	-0.137	-0.214	0.001
114	A	136	LEU	0	0.017	0.016	8.472	0.517	0.517	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.025	0.015	11.477	-0.750	-0.750	0.000	0.000	0.000	0.000
116	A	138	GLN	0	0.016	0.035	5.702	-2.314	-2.314	0.000	0.000	0.000	0.000
117	A	139	ALA	0	-0.003	0.011	9.920	-1.243	-1.243	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.881	-0.968	11.144	16.524	16.524	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.060	-0.017	12.547	-1.342	-1.342	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.882	0.939	7.777	-31.660	-31.660	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.816	-0.898	13.799	14.747	14.747	0.000	0.000	0.000	0.000
122	A	144	TYR	0	-0.078	-0.047	16.801	-1.352	-1.352	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.055	0.018	16.832	-0.875	-0.875	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.004	-0.007	14.765	-0.800	-0.800	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.835	0.916	19.565	-15.070	-15.070	0.000	0.000	0.000	0.000
126	A	148	THR	0	0.019	0.012	21.333	-0.917	-0.917	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.914	-0.973	20.005	15.148	15.148	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.088	-0.042	23.207	-0.632	-0.632	0.000	0.000	0.000	0.000
129	A	151	ALA	0	0.009	-0.003	25.714	-0.550	-0.550	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.035	0.028	26.691	-0.452	-0.452	0.000	0.000	0.000	0.000
131	A	153	TYR	0	-0.004	-0.008	24.731	-0.499	-0.499	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.859	-0.919	29.563	10.021	10.021	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.030	0.014	31.412	-0.392	-0.392	0.000	0.000	0.000	0.000
134	A	156	LEU	0	-0.054	-0.017	30.544	-0.412	-0.412	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.852	0.927	33.812	-9.086	-9.086	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.010	0.010	35.782	-0.302	-0.302	0.000	0.000	0.000	0.000
137	A	159	HIS	0	0.011	-0.024	35.787	-0.449	-0.449	0.000	0.000	0.000	0.000
138	A	160	THR	0	-0.047	-0.011	37.248	-0.270	-0.270	0.000	0.000	0.000	0.000
139	A	161	GLU	-1	-0.844	-0.912	39.196	7.873	7.873	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.006	-0.007	41.744	-0.197	-0.197	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.928	0.981	41.763	-7.436	-7.436	0.000	0.000	0.000	0.000
142	A	164	MET	0	-0.031	-0.024	42.449	-0.238	-0.238	0.000	0.000	0.000	0.000
143	A	165	LEU	0	-0.002	0.008	45.736	-0.157	-0.157	0.000	0.000	0.000	0.000
144	A	166	PHE	0	0.038	-0.007	45.725	-0.147	-0.147	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.046	-0.007	48.274	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.823	-0.918	49.760	6.290	6.290	0.000	0.000	0.000	0.000
147	A	169	ALA	0	-0.064	-0.016	51.860	-0.143	-0.143	0.000	0.000	0.000	0.000
148	A	170	ASP	-1	-0.798	-0.896	53.454	5.944	5.944	0.000	0.000	0.000	0.000
149	A	171	SER	0	-0.026	-0.030	55.602	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.017	-0.007	57.441	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.877	0.949	59.758	-5.499	-5.499	0.000	0.000	0.000	0.000
152	A	174	ILE	0	-0.047	0.000	57.368	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	175	SER	0	0.059	0.034	61.442	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	176	PRO	0	0.106	0.026	61.447	0.094	0.094	0.000	0.000	0.000	0.000
155	A	177	ARG	1	0.922	0.966	59.698	-5.298	-5.298	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.863	-0.954	56.299	5.820	5.820	0.000	0.000	0.000	0.000
157	A	179	ALA	0	0.028	0.019	56.887	0.122	0.122	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.955	0.955	56.091	-5.423	-5.423	0.000	0.000	0.000	0.000
159	A	181	SER	0	-0.061	-0.019	55.489	0.095	0.095	0.000	0.000	0.000	0.000
160	A	182	LEU	0	-0.012	0.006	52.202	0.149	0.149	0.000	0.000	0.000	0.000
161	A	183	ILE	0	-0.012	0.000	51.339	0.169	0.169	0.000	0.000	0.000	0.000
162	A	184	GLU	-1	-0.835	-0.905	50.581	5.988	5.988	0.000	0.000	0.000	0.000
163	A	185	GLN	0	-0.125	-0.059	49.152	0.253	0.253	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.007	0.004	46.886	0.191	0.191	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.879	-0.949	45.814	6.536	6.536	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.879	0.945	45.487	-6.173	-6.173	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.919	0.955	41.294	-7.389	-7.389	0.000	0.000	0.000	0.000
168	A	190	GLN	0	0.000	-0.011	41.528	0.149	0.149	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.956	0.974	40.702	-7.139	-7.139	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.856	-0.916	39.413	7.921	7.921	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.008	-0.011	37.103	0.304	0.304	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.000	0.009	36.105	0.166	0.166	0.000	0.000	0.000	0.000
173	A	195	ASN	0	-0.088	-0.037	36.197	0.231	0.231	0.000	0.000	0.000	0.000
174	A	196	ALA	0	-0.031	-0.012	33.380	0.304	0.304	0.000	0.000	0.000	0.000
175	A	197	ASP	-1	-0.825	-0.917	31.927	9.628	9.628	0.000	0.000	0.000	0.000
176	A	198	LYS	1	0.911	0.952	31.347	-8.733	-8.733	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.920	0.980	28.716	-10.399	-10.399	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.026	0.007	27.281	0.437	0.437	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.058	0.031	26.530	0.499	0.499	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.834	-0.917	26.819	10.663	10.663	0.000	0.000	0.000	0.000
181	A	203	MET	0	-0.088	-0.040	24.063	0.347	0.347	0.000	0.000	0.000	0.000
182	A	204	LEU	0	0.036	-0.003	21.435	0.741	0.741	0.000	0.000	0.000	0.000
183	A	205	ALA	0	-0.007	0.003	22.394	0.577	0.577	0.000	0.000	0.000	0.000
184	A	206	GLU	-1	-0.852	-0.909	21.872	14.131	14.131	0.000	0.000	0.000	0.000
185	A	207	TYR	0	0.021	-0.001	14.181	0.918	0.918	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.850	-0.929	18.438	18.379	18.379	0.000	0.000	0.000	0.000
187	A	209	ARG	1	0.823	0.913	19.160	-12.526	-12.526	0.000	0.000	0.000	0.000
188	A	210	ARG	1	0.800	0.894	17.737	-15.000	-15.000	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.978	0.990	13.470	-19.773	-19.773	0.000	0.000	0.000	0.000
190	A	212	GLY	0	0.046	0.032	15.314	0.914	0.914	0.000	0.000	0.000	0.000
191	A	213	ILE	0	0.027	0.011	16.857	0.226	0.226	0.000	0.000	0.000	0.000
192	A	214	LEU	0	-0.010	0.004	10.890	0.272	0.272	0.000	0.000	0.000	0.000
193	A	215	ASP	-1	-0.872	-0.937	13.567	23.133	23.133	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.100	-0.058	14.540	-0.491	-0.491	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.904	0.938	13.869	-17.748	-17.748	0.000	0.000	0.000	0.000
196	A	218	LEU	0	0.015	0.018	9.093	0.834	0.834	0.000	0.000	0.000	0.000
197	A	219	SER	0	0.037	0.012	12.525	-0.375	-0.375	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-1.021	-0.996	15.443	16.160	16.160	0.000	0.000	0.000	0.000
199	A	221	LEU	0	0.007	-0.002	9.896	-0.443	-0.443	0.000	0.000	0.000	0.000
200	A	222	GLU	-1	-0.829	-0.907	12.102	25.566	25.566	0.000	0.000	0.000	0.000
201	A	223	LYS	1	0.908	0.961	14.206	-16.997	-16.997	0.000	0.000	0.000	0.000
202	A	224	ASN	0	-0.012	-0.019	15.009	0.034	0.034	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.077	0.043	13.719	-0.581	-0.581	0.000	0.000	0.000	0.000
204	A	226	GLY	0	-0.001	-0.001	14.539	-0.339	-0.339	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.039	-0.023	17.209	-0.886	-0.886	0.000	0.000	0.000	0.000
206	A	228	ALA	0	0.008	0.002	16.081	-0.823	-0.823	0.000	0.000	0.000	0.000
207	A	229	LEU	0	0.034	0.008	15.584	-0.615	-0.615	0.000	0.000	0.000	0.000
208	A	230	ALA	0	0.031	0.038	17.898	-0.766	-0.766	0.000	0.000	0.000	0.000
209	A	231	VAL	0	-0.006	0.000	21.144	-0.596	-0.596	0.000	0.000	0.000	0.000
210	A	232	LEU	0	-0.057	-0.024	17.141	-0.536	-0.536	0.000	0.000	0.000	0.000
211	A	233	ASP	-1	-0.868	-0.948	20.742	13.631	13.631	0.000	0.000	0.000	0.000
212	A	234	ALA	0	-0.003	-0.007	22.901	-0.570	-0.570	0.000	0.000	0.000	0.000
213	A	235	GLN	0	-0.041	-0.026	23.354	-0.732	-0.732	0.000	0.000	0.000	0.000
214	A	236	GLN	0	-0.047	-0.036	23.183	-0.740	-0.740	0.000	0.000	0.000	0.000
215	A	237	ALA	0	0.065	0.050	25.812	-0.254	-0.254	0.000	0.000	0.000	0.000
216	A	238	ARG	1	0.952	0.967	28.635	-10.390	-10.390	0.000	0.000	0.000	0.000
217	A	239	LEU	0	-0.008	0.009	26.574	-0.319	-0.319	0.000	0.000	0.000	0.000
218	A	240	LEU	0	0.041	0.039	27.410	-0.283	-0.283	0.000	0.000	0.000	0.000
219	A	241	GLY	0	-0.012	-0.010	31.116	-0.305	-0.305	0.000	0.000	0.000	0.000
220	A	242	GLN	0	-0.079	-0.045	33.148	-0.172	-0.172	0.000	0.000	0.000	0.000
221	A	243	GLN	0	0.018	0.012	31.499	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.006	0.009	34.484	-0.308	-0.308	0.000	0.000	0.000	0.000
223	A	245	ARG	1	0.967	0.983	37.067	-8.196	-8.196	0.000	0.000	0.000	0.000
224	A	246	ASN	0	0.029	0.026	36.594	-0.386	-0.386	0.000	0.000	0.000	0.000
225	A	247	ASP	-1	-0.853	-0.948	37.423	7.870	7.870	0.000	0.000	0.000	0.000
226	A	248	ARG	1	0.907	0.960	39.878	-6.994	-6.994	0.000	0.000	0.000	0.000
227	A	249	ALA	0	0.012	-0.003	42.554	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	250	ILE	0	-0.042	-0.016	40.642	-0.197	-0.197	0.000	0.000	0.000	0.000
229	A	251	SER	0	-0.050	-0.025	43.954	-0.155	-0.155	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.937	-0.967	46.373	6.174	6.174	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.033	0.021	47.003	-0.149	-0.149	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.942	0.971	45.359	-6.705	-6.705	0.000	0.000	0.000	0.000
233	A	255	ASN	0	0.000	-0.001	48.942	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	256	LYS	1	0.970	0.987	51.929	-5.849	-5.849	0.000	0.000	0.000	0.000
235	A	257	LEU	0	0.026	0.003	50.753	-0.113	-0.113	0.000	0.000	0.000	0.000
236	A	258	SER	0	-0.024	0.000	53.451	-0.133	-0.133	0.000	0.000	0.000	0.000
237	A	259	SER	0	0.046	0.013	55.454	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	260	VAL	0	-0.018	0.028	56.358	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.009	-0.033	55.935	-0.105	-0.105	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.948	-0.966	58.654	5.013	5.013	0.000	0.000	0.000	0.000
241	A	263	SER	0	0.012	-0.007	60.896	-0.130	-0.130	0.000	0.000	0.000	0.000
242	A	264	LEU	0	-0.065	-0.025	59.664	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.003	-0.008	60.897	-0.094	-0.094	0.000	0.000	0.000	0.000
244	A	266	THR	0	0.067	0.052	64.581	-0.092	-0.092	0.000	0.000	0.000	0.000
245	A	267	ALA	0	0.001	0.009	66.217	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	268	ARG	1	1.017	1.002	62.631	-4.879	-4.879	0.000	0.000	0.000	0.000
247	A	269	ASN	0	-0.039	-0.006	68.007	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	270	ALA	0	0.001	-0.004	70.244	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	271	LEU	0	-0.022	-0.014	70.235	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	272	THR	0	0.007	0.011	70.598	-0.048	-0.048	0.000	0.000	0.000	0.000
251	A	273	ARG	1	0.947	0.966	73.216	-4.083	-4.083	0.000	0.000	0.000	0.000
252	A	274	ALA	0	-0.017	-0.011	75.653	-0.068	-0.068	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.880	-0.961	73.545	4.187	4.187	0.000	0.000	0.000	0.000
254	A	276	GLN	0	-0.036	-0.013	76.035	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	277	GLN	0	-0.005	-0.009	79.055	-0.062	-0.062	0.000	0.000	0.000	0.000
256	A	278	LEU	0	-0.006	-0.002	80.064	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	279	THR	0	-0.005	-0.004	80.123	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	280	GLN	0	-0.036	-0.019	82.610	-0.078	-0.078	0.000	0.000	0.000	0.000
259	A	281	GLN	0	-0.002	-0.004	85.423	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.926	0.969	81.960	-3.829	-3.829	0.000	0.000	0.000	0.000
261	A	283	ASN	0	-0.045	-0.020	84.797	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.011	0.013	88.686	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	285	PRO	0	-0.026	-0.006	91.827	0.008	0.008	0.000	0.000	0.000	0.000
264	A	286	ASP	-1	-0.779	-0.893	94.752	3.246	3.246	0.000	0.000	0.000	0.000
265	A	287	GLY	0	0.045	0.016	91.022	0.009	0.009	0.000	0.000	0.000	0.000
266	A	288	LYS	1	0.924	0.966	90.122	-3.430	-3.430	0.000	0.000	0.000	0.000
267	A	289	THR	0	0.028	0.009	91.452	0.009	0.009	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.064	-0.013	89.943	0.001	0.001	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.023	-0.025	86.957	0.025	0.025	0.000	0.000	0.000	0.000
270	A	292	SER	0	-0.135	-0.081	89.257	0.033	0.033	0.000	0.000	0.000	0.000
271	A	293	PRO	0	0.031	0.034	91.789	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.823	-0.910	93.710	3.331	3.331	0.000	0.000	0.000	0.000
273	A	295	LYS	1	0.896	0.953	88.100	-3.552	-3.552	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.043	-0.035	90.675	0.008	0.008	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.070	0.068	95.648	0.007	0.007	0.000	0.000	0.000	0.000
276	A	298	GLY	0	-0.002	0.001	98.819	0.003	0.003	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.939	0.959	99.559	-3.121	-3.121	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.072	-0.048	102.939	0.032	0.032	0.000	0.000	0.000	0.000
279	A	301	SER	0	-0.033	-0.012	105.609	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.124	-0.043	109.299	0.007	0.007	0.000	0.000	0.000	0.000
281	A	303	ASN	0	0.016	0.004	112.071	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	304	ASP	-1	-0.841	-0.919	115.580	2.760	2.760	0.000	0.000	0.000	0.000
283	A	305	SER	0	-0.052	-0.031	118.159	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	306	ILE	0	-0.001	0.000	119.714	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	307	VAL	0	0.014	0.011	123.201	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	308	VAL	0	-0.076	-0.025	126.871	0.013	0.013	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.067	-0.039	129.336	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	310	GLY	0	0.041	0.007	132.629	0.002	0.002	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.783	-0.883	134.707	2.327	2.327	0.000	0.000	0.000	0.000
290	A	312	PRO	0	0.043	0.014	135.285	0.016	0.016	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.818	0.904	136.304	-2.335	-2.335	0.000	0.000	0.000	0.000
292	A	314	PHE	0	0.003	-0.008	131.168	0.007	0.007	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.086	-0.020	131.459	0.020	0.020	0.000	0.000	0.000	0.000
294	A	316	GLY	0	0.074	0.027	131.151	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	317	THR	0	-0.041	-0.030	125.936	0.011	0.011	0.000	0.000	0.000	0.000
296	A	318	ILE	0	0.009	0.026	123.738	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.940	0.954	121.982	-2.583	-2.583	0.000	0.000	0.000	0.000
298	A	320	ILE	0	0.023	0.023	118.648	0.000	0.000	0.000	0.000	0.000	0.000
299	A	321	THR	0	-0.020	-0.028	113.549	0.004	0.004	0.000	0.000	0.000	0.000
300	A	322	THR	0	-0.001	0.019	112.698	0.000	0.000	0.000	0.000	0.000	0.000
301	A	323	SER	0	0.008	-0.006	109.447	0.034	0.034	0.000	0.000	0.000	0.000
302	A	324	ALA	0	0.024	0.015	106.882	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	325	VAL	0	-0.040	-0.039	103.695	0.022	0.022	0.000	0.000	0.000	0.000
304	A	326	ILE	0	-0.028	-0.002	98.591	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	327	ASP	-1	-0.900	-0.956	98.753	3.136	3.136	0.000	0.000	0.000	0.000
306	A	328	ASN	0	0.086	0.020	97.064	0.047	0.047	0.000	0.000	0.000	0.000
307	A	329	ARG	1	0.929	0.977	88.786	-3.493	-3.493	0.000	0.000	0.000	0.000
308	A	330	ALA	0	-0.011	0.010	95.089	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	331	ASN	0	0.082	0.022	97.400	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	332	LEU	0	0.007	0.008	93.924	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	333	ASN	0	-0.050	-0.041	92.775	0.019	0.019	0.000	0.000	0.000	0.000
312	A	334	TYR	0	-0.011	-0.004	96.394	0.005	0.005	0.000	0.000	0.000	0.000
313	A	335	LEU	0	0.050	0.025	99.810	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.015	0.007	94.430	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	337	SER	0	-0.108	-0.040	97.060	0.001	0.001	0.000	0.000	0.000	0.000
316	A	338	HIS	1	0.878	0.951	98.920	-3.115	-3.115	0.000	0.000	0.000	0.000
317	A	339	SER	0	-0.002	0.002	102.746	0.008	0.008	0.000	0.000	0.000	0.000
318	A	340	GLY	0	0.096	0.028	105.776	0.012	0.012	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.025	0.007	107.276	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.830	-0.922	106.562	2.965	2.965	0.000	0.000	0.000	0.000
321	A	343	TYR	0	0.075	0.036	102.931	0.007	0.007	0.000	0.000	0.000	0.000
322	A	344	LYS	1	0.792	0.892	106.888	-2.806	-2.806	0.000	0.000	0.000	0.000
323	A	345	ARG	1	0.958	0.970	110.351	-2.809	-2.809	0.000	0.000	0.000	0.000
324	A	346	ASN	0	-0.078	-0.049	107.385	-0.036	-0.036	0.000	0.000	0.000	0.000
325	A	347	ILE	0	-0.094	-0.029	103.725	0.018	0.018	0.000	0.000	0.000	0.000
326	A	348	LEU	0	-0.007	-0.007	107.216	0.002	0.002	0.000	0.000	0.000	0.000
327	A	349	ASN	0	-0.055	-0.005	110.061	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	350	ASP	-1	-0.752	-0.844	112.807	2.754	2.754	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.847	0.877	112.174	-2.786	-2.786	0.000	0.000	0.000	0.000
330	A	352	ASN	0	0.003	0.011	116.586	0.002	0.002	0.000	0.000	0.000	0.000
331	A	353	PRO	0	0.002	0.005	119.446	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	354	VAL	0	-0.048	-0.032	120.668	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	355	VAL	0	-0.019	-0.002	120.990	0.003	0.003	0.000	0.000	0.000	0.000
334	A	356	THR	0	-0.053	-0.053	124.027	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	357	GLU	-1	-0.936	-0.980	127.450	2.445	2.445	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.853	-0.908	128.212	2.468	2.468	0.000	0.000	0.000	0.000
337	A	359	VAL	0	0.043	0.006	127.329	0.026	0.026	0.000	0.000	0.000	0.000
338	A	360	GLU	-1	-0.797	-0.895	126.272	2.492	2.492	0.000	0.000	0.000	0.000
339	A	361	GLY	0	0.047	0.019	125.438	0.025	0.025	0.000	0.000	0.000	0.000
340	A	362	ASP	-1	-0.749	-0.850	123.336	2.589	2.589	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.877	0.939	121.825	-2.504	-2.504	0.000	0.000	0.000	0.000
342	A	364	LYS	1	0.745	0.862	120.706	-2.494	-2.494	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.062	0.019	118.964	0.028	0.028	0.000	0.000	0.000	0.000
344	A	366	TYR	0	-0.002	0.029	115.280	0.034	0.034	0.000	0.000	0.000	0.000
345	A	367	ASN	0	-0.024	-0.024	115.928	0.042	0.042	0.000	0.000	0.000	0.000
346	A	368	ALA	0	0.015	0.019	114.923	0.030	0.030	0.000	0.000	0.000	0.000
347	A	369	GLU	-1	-0.883	-0.967	113.646	2.779	2.779	0.000	0.000	0.000	0.000
348	A	370	VAL	0	-0.078	-0.036	110.989	0.039	0.039	0.000	0.000	0.000	0.000
349	A	371	ALA	0	0.015	0.016	110.154	0.037	0.037	0.000	0.000	0.000	0.000
350	A	372	GLU	-1	-0.747	-0.842	108.843	2.943	2.943	0.000	0.000	0.000	0.000
351	A	373	TRP	0	0.028	0.034	104.818	0.057	0.057	0.000	0.000	0.000	0.000
352	A	374	ASP	-1	-0.854	-0.926	105.276	2.976	2.976	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.948	0.951	104.828	-2.846	-2.846	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.025	-0.011	101.118	0.034	0.034	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.848	0.910	99.743	-3.087	-3.087	0.000	0.000	0.000	0.000
356	A	378	GLN	0	-0.028	-0.016	99.879	0.063	0.063	0.000	0.000	0.000	0.000
357	A	379	ARG	1	0.914	0.961	98.866	-3.093	-3.093	0.000	0.000	0.000	0.000
358	A	380	LEU	0	0.000	-0.009	96.461	0.043	0.043	0.000	0.000	0.000	0.000
359	A	381	LEU	0	0.002	-0.006	95.272	0.050	0.050	0.000	0.000	0.000	0.000
360	A	382	ASP	-1	-0.897	-0.958	94.443	3.356	3.356	0.000	0.000	0.000	0.000
361	A	383	ALA	0	-0.056	-0.028	93.044	0.051	0.051	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.956	0.985	90.385	-3.378	-3.378	0.000	0.000	0.000	0.000
363	A	385	ASN	0	0.007	-0.005	89.598	0.070	0.070	0.000	0.000	0.000	0.000
364	A	386	LYS	1	0.948	0.984	88.617	-3.342	-3.342	0.000	0.000	0.000	0.000
365	A	387	ILE	0	-0.005	-0.002	85.354	0.053	0.053	0.000	0.000	0.000	0.000
366	A	388	THR	0	-0.013	-0.006	84.881	0.042	0.042	0.000	0.000	0.000	0.000
367	A	389	SER	0	-0.001	0.001	84.185	0.064	0.064	0.000	0.000	0.000	0.000
368	A	390	ALA	0	0.022	0.009	82.479	0.053	0.053	0.000	0.000	0.000	0.000
369	A	391	GLU	-1	-0.920	-0.968	80.536	3.843	3.843	0.000	0.000	0.000	0.000
370	A	392	SER	0	-0.014	-0.002	79.227	0.055	0.055	0.000	0.000	0.000	0.000
371	A	393	ALA	0	0.019	0.026	78.275	0.061	0.061	0.000	0.000	0.000	0.000
372	A	394	VAL	0	0.016	-0.007	75.621	0.071	0.071	0.000	0.000	0.000	0.000
373	A	395	ASN	0	-0.021	-0.009	74.763	0.079	0.079	0.000	0.000	0.000	0.000
374	A	396	SER	0	0.073	0.034	73.677	0.074	0.074	0.000	0.000	0.000	0.000
375	A	397	ALA	0	-0.057	-0.016	72.337	0.070	0.070	0.000	0.000	0.000	0.000
376	A	398	ARG	1	0.933	0.946	70.542	-4.219	-4.219	0.000	0.000	0.000	0.000
377	A	399	ASN	0	-0.027	-0.016	69.623	0.106	0.106	0.000	0.000	0.000	0.000
378	A	400	ASN	0	0.000	0.002	67.803	0.076	0.076	0.000	0.000	0.000	0.000
379	A	401	LEU	0	-0.007	0.008	65.308	0.080	0.080	0.000	0.000	0.000	0.000
380	A	402	SER	0	0.030	0.012	64.427	0.098	0.098	0.000	0.000	0.000	0.000
381	A	403	ALA	0	-0.022	-0.001	63.296	0.083	0.083	0.000	0.000	0.000	0.000
382	A	404	ARG	1	0.967	0.978	62.432	-4.745	-4.745	0.000	0.000	0.000	0.000
383	A	405	THR	0	-0.038	-0.025	59.324	0.101	0.101	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.013	-0.006	58.579	0.166	0.166	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.875	-0.939	57.379	5.136	5.136	0.000	0.000	0.000	0.000
386	A	408	GLN	0	0.021	-0.001	55.332	0.060	0.060	0.000	0.000	0.000	0.000
387	A	409	LYS	1	1.000	1.017	52.842	-5.541	-5.541	0.000	0.000	0.000	0.000
388	A	410	HIS	0	-0.076	-0.042	52.463	0.168	0.168	0.000	0.000	0.000	0.000
389	A	411	ALA	0	-0.054	-0.014	51.942	0.036	0.036	0.000	0.000	0.000	0.000
390	A	412	ASN	0	0.001	-0.012	49.450	0.224	0.224	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.870	-0.937	48.192	6.148	6.148	0.000	0.000	0.000	0.000
392	A	414	ALA	0	-0.020	-0.013	46.814	0.163	0.163	0.000	0.000	0.000	0.000
393	A	415	LEU	0	0.012	0.005	45.449	0.160	0.160	0.000	0.000	0.000	0.000
394	A	416	ASN	0	0.026	-0.007	43.137	0.323	0.323	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.006	0.003	42.268	0.192	0.192	0.000	0.000	0.000	0.000
396	A	418	LEU	0	0.031	0.016	41.015	0.205	0.205	0.000	0.000	0.000	0.000
397	A	419	LEU	0	-0.034	-0.024	39.567	0.242	0.242	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.838	0.910	37.956	-7.287	-7.287	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.873	-0.937	35.698	8.296	8.296	0.000	0.000	0.000	0.000
400	A	422	LYS	1	0.934	0.977	34.824	-7.663	-7.663	0.000	0.000	0.000	0.000
401	A	423	GLU	-1	-0.888	-0.921	33.605	8.206	8.206	0.000	0.000	0.000	0.000
402	A	424	ASN	0	0.005	-0.028	31.572	0.495	0.495	0.000	0.000	0.000	0.000
403	A	425	ILE	0	-0.029	0.000	30.582	0.343	0.343	0.000	0.000	0.000	0.000
404	A	426	ARG	1	0.958	0.980	29.108	-9.003	-9.003	0.000	0.000	0.000	0.000
405	A	427	ASN	0	0.003	0.010	27.091	0.646	0.646	0.000	0.000	0.000	0.000
406	A	428	GLN	0	0.005	0.005	25.825	0.244	0.244	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.014	-0.025	24.903	0.450	0.450	0.000	0.000	0.000	0.000
408	A	430	SER	0	0.025	0.017	23.573	0.504	0.504	0.000	0.000	0.000	0.000
409	A	431	GLY	0	0.029	0.028	21.202	0.602	0.602	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.021	0.002	19.857	0.751	0.751	0.000	0.000	0.000	0.000
411	A	433	ASN	0	-0.054	-0.028	19.586	0.222	0.222	0.000	0.000	0.000	0.000
412	A	434	GLN	0	0.015	0.007	15.575	0.165	0.165	0.000	0.000	0.000	0.000
413	A	435	LYS	1	0.960	0.977	15.701	-14.575	-14.575	0.000	0.000	0.000	0.000
414	A	436	ILE	0	0.021	0.000	14.913	1.071	1.071	0.000	0.000	0.000	0.000
415	A	437	ALA	0	-0.052	-0.015	14.996	0.957	0.957	0.000	0.000	0.000	0.000
416	A	438	GLU	-1	-0.960	-0.985	10.301	21.478	21.478	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.895	-0.952	10.310	24.644	24.644	0.000	0.000	0.000	0.000
418	A	440	LYS	1	0.964	0.985	11.023	-14.846	-14.846	0.000	0.000	0.000	0.000
419	A	441	ARG	1	0.985	0.997	8.918	-18.697	-18.697	0.000	0.000	0.000	0.000
420	A	442	LYS	1	0.941	0.971	6.159	-21.628	-21.628	0.000	0.000	0.000	0.000
421	A	443	GLN	0	-0.039	-0.020	7.304	2.951	2.951	0.000	0.000	0.000	0.000
422	A	444	ASP	-1	-0.933	-0.971	9.757	25.195	25.195	0.000	0.000	0.000	0.000
423	A	445	GLU	-1	-0.988	-0.996	3.832	45.625	46.147	0.004	-0.191	-0.336	-0.001
424	A	446	LEU	0	0.025	0.031	5.090	6.868	7.052	0.000	-0.007	-0.177	0.000
425	A	447	LYS	1	0.971	0.987	6.073	-21.184	-21.184	0.000	0.000	0.000	0.000
426	A	448	ALA	0	-0.027	-0.026	6.341	-0.891	-0.891	0.000	0.000	0.000	0.000
427	A	449	THR	0	-0.056	-0.058	1.916	-28.332	-26.638	8.163	-4.974	-4.882	0.069
428	A	450	LYS	1	0.863	0.946	4.951	-31.182	-31.124	0.000	-0.007	-0.051	0.000
429	A	451	ASP	-1	-0.827	-0.929	7.836	24.111	24.111	0.000	0.000	0.000	0.000
430	A	452	ALA	0	-0.075	-0.024	7.196	-2.849	-2.849	0.000	0.000	0.000	0.000
431	A	453	ILE	0	-0.018	-0.009	5.170	-3.332	-3.266	0.000	-0.001	-0.065	0.000
432	A	454	ASN	0	-0.054	-0.040	9.103	-2.158	-2.158	0.000	0.000	0.000	0.000
433	A	455	PHE	0	-0.038	-0.002	12.117	-2.234	-2.234	0.000	0.000	0.000	0.000
434	A	456	THR	0	0.059	-0.004	11.266	-1.843	-1.843	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.022	0.012	12.930	-1.787	-1.787	0.000	0.000	0.000	0.000
436	A	458	GLU	-1	-0.956	-0.994	15.170	15.207	15.207	0.000	0.000	0.000	0.000
437	A	459	PHE	0	-0.053	-0.002	16.609	-1.143	-1.143	0.000	0.000	0.000	0.000
438	A	460	LEU	0	-0.028	-0.037	15.480	-1.171	-1.171	0.000	0.000	0.000	0.000
439	A	461	LYS	1	1.023	1.028	19.277	-14.677	-14.677	0.000	0.000	0.000	0.000
440	A	462	SER	0	0.045	0.039	21.486	-1.035	-1.035	0.000	0.000	0.000	0.000
441	A	463	VAL	0	-0.029	-0.015	20.820	-0.750	-0.750	0.000	0.000	0.000	0.000
442	A	464	SER	0	-0.054	-0.027	23.617	-0.889	-0.889	0.000	0.000	0.000	0.000
443	A	465	GLU	-1	-0.940	-0.980	24.448	12.317	12.317	0.000	0.000	0.000	0.000
444	A	466	LYS	1	0.889	0.955	27.072	-11.553	-11.553	0.000	0.000	0.000	0.000
445	A	467	TYR	0	-0.041	-0.032	26.346	-0.538	-0.538	0.000	0.000	0.000	0.000
446	A	468	GLY	0	0.050	0.043	28.584	-0.236	-0.236	0.000	0.000	0.000	0.000
447	A	469	ALA	0	0.012	-0.017	27.011	0.058	0.058	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.951	0.971	26.205	-9.784	-9.784	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.064	0.047	25.897	0.343	0.343	0.000	0.000	0.000	0.000
450	A	472	GLU	-1	-0.819	-0.921	19.863	16.021	16.021	0.000	0.000	0.000	0.000
451	A	473	GLN	0	-0.042	-0.026	21.743	0.354	0.354	0.000	0.000	0.000	0.000
452	A	474	LEU	0	0.002	0.020	22.439	0.365	0.365	0.000	0.000	0.000	0.000
453	A	475	ALA	0	0.060	0.012	19.931	0.514	0.514	0.000	0.000	0.000	0.000
454	A	476	ARG	1	0.923	0.967	16.976	-16.590	-16.590	0.000	0.000	0.000	0.000
455	A	477	GLU	-1	-0.796	-0.899	18.026	13.428	13.428	0.000	0.000	0.000	0.000
456	A	478	MET	0	-0.068	-0.023	18.966	-0.193	-0.193	0.000	0.000	0.000	0.000
457	A	479	ALA	0	-0.045	-0.041	14.351	0.358	0.358	0.000	0.000	0.000	0.000
458	A	480	GLY	0	-0.025	-0.004	14.934	1.110	1.110	0.000	0.000	0.000	0.000
459	A	481	GLN	0	-0.065	-0.021	16.664	0.685	0.685	0.000	0.000	0.000	0.000
460	A	482	ALA	0	0.070	0.018	15.397	1.101	1.101	0.000	0.000	0.000	0.000
461	A	483	LYS	1	0.917	0.966	8.325	-28.474	-28.474	0.000	0.000	0.000	0.000
462	A	484	GLY	0	-0.035	-0.008	12.925	-0.398	-0.398	0.000	0.000	0.000	0.000
463	A	485	LYS	1	0.837	0.924	13.797	-14.296	-14.296	0.000	0.000	0.000	0.000
464	A	486	LYS	1	0.890	0.938	16.367	-14.943	-14.943	0.000	0.000	0.000	0.000
465	A	487	ILE	0	-0.037	-0.018	18.317	-0.334	-0.334	0.000	0.000	0.000	0.000
466	A	488	ARG	1	0.848	0.925	20.662	-11.581	-11.581	0.000	0.000	0.000	0.000
467	A	489	ASN	0	0.048	0.024	24.207	-0.078	-0.078	0.000	0.000	0.000	0.000
468	A	490	VAL	0	0.127	0.054	27.194	-0.184	-0.184	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.831	-0.885	29.134	8.987	8.987	0.000	0.000	0.000	0.000
470	A	492	GLU	-1	-0.975	-0.993	29.464	10.042	10.042	0.000	0.000	0.000	0.000
471	A	493	ALA	0	-0.052	-0.017	27.652	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	494	LEU	0	-0.016	-0.021	29.351	-0.128	-0.128	0.000	0.000	0.000	0.000
473	A	495	LYS	1	0.944	0.987	32.564	-8.796	-8.796	0.000	0.000	0.000	0.000
474	A	496	THR	0	-0.040	-0.020	29.840	-0.108	-0.108	0.000	0.000	0.000	0.000
475	A	497	TYR	0	0.032	-0.001	31.036	-0.176	-0.176	0.000	0.000	0.000	0.000
476	A	498	GLU	-1	-0.879	-0.970	32.909	8.001	8.001	0.000	0.000	0.000	0.000
477	A	499	LYS	1	0.903	0.974	35.254	-8.962	-8.962	0.000	0.000	0.000	0.000
478	A	500	TYR	0	-0.041	-0.019	32.974	-0.122	-0.122	0.000	0.000	0.000	0.000
479	A	501	ARG	1	0.892	0.944	35.868	-8.279	-8.279	0.000	0.000	0.000	0.000
480	A	502	ALA	0	-0.006	0.004	37.736	0.019	0.019	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.948	-1.010	37.300	8.053	8.053	0.000	0.000	0.000	0.000
482	A	504	ILE	0	-0.007	-0.006	32.414	0.043	0.043	0.000	0.000	0.000	0.000
483	A	505	ASN	0	-0.028	0.001	35.845	0.232	0.232	0.000	0.000	0.000	0.000
484	A	506	LYS	1	0.892	0.976	38.647	-7.793	-7.793	0.000	0.000	0.000	0.000
485	A	507	LYS	1	0.829	0.925	36.651	-8.827	-8.827	0.000	0.000	0.000	0.000
486	A	508	ILE	0	0.032	0.031	38.843	-0.243	-0.243	0.000	0.000	0.000	0.000
487	A	509	ASN	0	0.040	0.008	36.366	0.200	0.200	0.000	0.000	0.000	0.000
488	A	510	ALA	0	0.018	0.012	40.143	-0.173	-0.173	0.000	0.000	0.000	0.000
489	A	511	LYS	1	0.966	0.975	42.355	-7.189	-7.189	0.000	0.000	0.000	0.000
490	A	512	ASP	-1	-0.838	-0.929	37.568	8.374	8.374	0.000	0.000	0.000	0.000
491	A	513	ARG	1	0.872	0.938	36.219	-8.255	-8.255	0.000	0.000	0.000	0.000
492	A	514	ALA	0	0.025	0.001	37.095	0.179	0.179	0.000	0.000	0.000	0.000
493	A	515	ALA	0	-0.028	-0.008	37.138	0.071	0.071	0.000	0.000	0.000	0.000
494	A	516	ILE	0	0.008	-0.003	31.977	0.244	0.244	0.000	0.000	0.000	0.000
495	A	517	ALA	0	-0.012	-0.002	32.889	0.278	0.278	0.000	0.000	0.000	0.000
496	A	518	ALA	0	0.032	0.022	33.838	0.213	0.213	0.000	0.000	0.000	0.000
497	A	519	ALA	0	-0.054	-0.029	32.019	0.159	0.159	0.000	0.000	0.000	0.000
498	A	520	LEU	0	-0.001	-0.005	28.497	0.321	0.321	0.000	0.000	0.000	0.000
499	A	521	GLU	-1	-0.829	-0.924	29.782	9.130	9.130	0.000	0.000	0.000	0.000
500	A	522	SER	0	-0.068	-0.010	31.114	0.094	0.094	0.000	0.000	0.000	0.000
501	A	523	VAL	0	-0.060	-0.026	26.353	0.244	0.244	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.984	0.998	26.625	-10.961	-10.961	0.000	0.000	0.000	0.000
503	A	525	LEU	0	0.012	0.003	21.138	0.515	0.515	0.000	0.000	0.000	0.000
504	A	526	SER	0	0.009	-0.014	22.380	0.622	0.622	0.000	0.000	0.000	0.000
505	A	527	ASP	-1	-0.888	-0.942	22.133	12.753	12.753	0.000	0.000	0.000	0.000
506	A	528	ILE	0	-0.029	-0.021	20.765	0.749	0.749	0.000	0.000	0.000	0.000
507	A	529	SER	0	-0.024	-0.006	18.298	1.386	1.386	0.000	0.000	0.000	0.000
508	A	530	SER	0	0.039	-0.003	15.771	1.338	1.338	0.000	0.000	0.000	0.000
509	A	531	ASN	0	0.021	0.014	14.427	2.075	2.075	0.000	0.000	0.000	0.000
510	A	532	LEU	0	0.059	0.055	14.274	1.454	1.454	0.000	0.000	0.000	0.000
511	A	533	ASN	0	-0.046	-0.031	11.777	2.478	2.478	0.000	0.000	0.000	0.000
512	A	534	ARG	1	0.918	0.973	10.146	-18.144	-18.144	0.000	0.000	0.000	0.000
513	A	535	PHE	0	0.053	0.019	9.697	3.303	3.303	0.000	0.000	0.000	0.000
514	A	536	SER	0	-0.032	-0.020	10.039	1.610	1.610	0.000	0.000	0.000	0.000
515	A	537	ARG	1	0.922	0.976	3.583	-50.565	-49.736	0.011	-0.402	-0.438	0.003
516	A	538	GLY	0	0.035	0.014	6.334	4.716	4.716	0.000	0.000	0.000	0.000
517	A	539	LEU	0	-0.032	-0.020	8.124	-1.020	-1.020	0.000	0.000	0.000	0.000
518	A	540	GLY	0	0.008	0.012	5.765	-1.795	-1.795	0.000	0.000	0.000	0.000
519	A	541	TYR	0	-0.054	-0.030	6.845	-2.044	-2.044	0.000	0.000	0.000	0.000
520	A	542	ALA	0	0.033	-0.003	6.206	0.796	0.796	0.000	0.000	0.000	0.000
521	A	543	GLY	0	0.031	0.013	8.187	-0.647	-0.647	0.000	0.000	0.000	0.000
522	A	544	LYS	1	0.892	0.947	11.456	-15.554	-15.554	0.000	0.000	0.000	0.000
523	A	545	PHE	0	0.045	0.025	13.357	-0.877	-0.877	0.000	0.000	0.000	0.000
524	A	546	THR	0	-0.030	-0.028	17.404	-0.209	-0.209	0.000	0.000	0.000	0.000
525	A	547	SER	0	0.026	0.008	20.943	-0.378	-0.378	0.000	0.000	0.000	0.000
526	A	548	LEU	0	0.020	0.005	18.692	-0.373	-0.373	0.000	0.000	0.000	0.000
527	A	549	ALA	0	0.035	0.028	23.049	-0.168	-0.168	0.000	0.000	0.000	0.000
528	A	550	ASP	-1	-0.865	-0.925	26.120	10.626	10.626	0.000	0.000	0.000	0.000
529	A	551	TRP	0	-0.008	-0.027	23.145	-0.118	-0.118	0.000	0.000	0.000	0.000
530	A	552	ILE	0	0.037	0.026	23.612	-0.240	-0.240	0.000	0.000	0.000	0.000
531	A	553	THR	0	0.026	0.007	27.242	-0.412	-0.412	0.000	0.000	0.000	0.000
532	A	554	GLU	-1	-0.991	-1.008	29.743	9.287	9.287	0.000	0.000	0.000	0.000
533	A	555	PHE	0	0.004	-0.019	25.189	-0.263	-0.263	0.000	0.000	0.000	0.000
534	A	556	GLY	0	0.060	0.032	30.075	-0.208	-0.208	0.000	0.000	0.000	0.000
535	A	557	LYS	1	0.955	0.979	32.849	-8.649	-8.649	0.000	0.000	0.000	0.000
536	A	558	ALA	0	-0.049	-0.025	32.325	-0.292	-0.292	0.000	0.000	0.000	0.000
537	A	559	VAL	0	0.008	0.013	32.441	-0.184	-0.184	0.000	0.000	0.000	0.000
538	A	560	ARG	1	0.825	0.917	35.125	-8.707	-8.707	0.000	0.000	0.000	0.000
539	A	561	THR	0	-0.083	-0.043	37.729	-0.195	-0.195	0.000	0.000	0.000	0.000
540	A	562	GLU	-1	-0.717	-0.836	37.219	8.600	8.600	0.000	0.000	0.000	0.000
541	A	563	ASN	0	-0.043	-0.046	36.421	0.093	0.093	0.000	0.000	0.000	0.000
542	A	564	TRP	0	0.098	0.044	30.731	0.183	0.183	0.000	0.000	0.000	0.000
543	A	565	ARG	1	0.928	0.955	31.994	-8.619	-8.619	0.000	0.000	0.000	0.000
544	A	566	PRO	0	0.001	0.018	31.643	0.297	0.297	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.034	0.039	27.055	0.224	0.224	0.000	0.000	0.000	0.000
546	A	568	PHE	0	0.025	-0.013	27.770	0.476	0.476	0.000	0.000	0.000	0.000
547	A	569	VAL	0	-0.042	-0.029	27.292	0.306	0.306	0.000	0.000	0.000	0.000
548	A	570	LYS	1	0.949	0.964	26.822	-10.716	-10.716	0.000	0.000	0.000	0.000
549	A	571	THR	0	0.006	0.007	21.967	0.488	0.488	0.000	0.000	0.000	0.000
550	A	572	GLU	-1	-0.891	-0.925	22.351	12.972	12.972	0.000	0.000	0.000	0.000
551	A	573	THR	0	-0.128	-0.060	23.039	0.138	0.138	0.000	0.000	0.000	0.000
552	A	574	ILE	0	-0.019	-0.007	20.600	-0.047	-0.047	0.000	0.000	0.000	0.000
553	A	575	ILE	0	-0.004	-0.003	15.349	0.676	0.676	0.000	0.000	0.000	0.000
554	A	576	ALA	0	0.034	0.029	14.391	-0.163	-0.163	0.000	0.000	0.000	0.000
555	A	577	GLY	0	-0.015	0.003	14.615	-0.598	-0.598	0.000	0.000	0.000	0.000
556	A	578	ASN	0	0.007	-0.017	15.592	0.066	0.066	0.000	0.000	0.000	0.000
557	A	579	ALA	0	0.019	0.022	13.536	-0.342	-0.342	0.000	0.000	0.000	0.000
558	A	580	ALA	0	0.085	0.041	15.456	0.098	0.098	0.000	0.000	0.000	0.000
559	A	581	THR	0	-0.016	-0.009	10.335	-0.334	-0.334	0.000	0.000	0.000	0.000
560	A	582	ALA	0	0.001	0.010	13.138	0.660	0.660	0.000	0.000	0.000	0.000
561	A	583	LEU	0	0.027	0.022	13.920	-0.311	-0.311	0.000	0.000	0.000	0.000
562	A	584	VAL	0	0.028	0.014	15.380	-0.393	-0.393	0.000	0.000	0.000	0.000
563	A	585	ALA	0	0.023	0.019	12.943	-0.184	-0.184	0.000	0.000	0.000	0.000
564	A	586	LEU	0	-0.012	-0.004	14.936	-0.432	-0.432	0.000	0.000	0.000	0.000
565	A	587	VAL	0	-0.003	-0.004	17.949	-0.523	-0.523	0.000	0.000	0.000	0.000
566	A	588	PHE	0	0.002	-0.008	15.402	-0.623	-0.623	0.000	0.000	0.000	0.000
567	A	589	SER	0	-0.017	-0.027	17.391	-0.005	-0.005	0.000	0.000	0.000	0.000
568	A	590	ILE	0	-0.012	-0.006	19.324	-0.551	-0.551	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.038	-0.010	22.038	-0.621	-0.621	0.000	0.000	0.000	0.000
570	A	592	THR	0	-0.041	-0.017	19.658	-0.253	-0.253	0.000	0.000	0.000	0.000
571	A	593	GLY	0	-0.026	-0.001	22.348	-0.081	-0.081	0.000	0.000	0.000	0.000
572	A	594	SER	0	-0.050	-0.039	24.709	-0.515	-0.515	0.000	0.000	0.000	0.000
573	A	595	ALA	0	0.000	0.011	27.962	0.037	0.037	0.000	0.000	0.000	0.000
574	A	596	LEU	0	-0.009	-0.004	27.959	0.133	0.133	0.000	0.000	0.000	0.000
575	A	597	GLY	0	0.053	0.033	30.421	-0.381	-0.381	0.000	0.000	0.000	0.000
576	A	598	ILE	0	0.016	-0.002	30.881	0.178	0.178	0.000	0.000	0.000	0.000
577	A	599	ILE	0	0.006	0.029	31.879	0.147	0.147	0.000	0.000	0.000	0.000
578	A	600	GLY	0	0.003	-0.010	31.251	0.101	0.101	0.000	0.000	0.000	0.000
579	A	601	TYR	0	-0.033	-0.028	23.180	0.412	0.412	0.000	0.000	0.000	0.000
580	A	602	GLY	0	0.058	0.030	27.501	0.354	0.354	0.000	0.000	0.000	0.000
581	A	603	LEU	0	0.020	0.014	28.772	0.263	0.263	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.028	0.016	25.149	0.120	0.120	0.000	0.000	0.000	0.000
583	A	605	MET	0	-0.027	0.013	21.506	0.427	0.427	0.000	0.000	0.000	0.000
584	A	606	ALA	0	-0.005	-0.004	25.342	0.180	0.180	0.000	0.000	0.000	0.000
585	A	607	VAL	0	-0.015	-0.004	27.345	0.006	0.006	0.000	0.000	0.000	0.000
586	A	608	THR	0	-0.028	-0.028	21.118	0.278	0.278	0.000	0.000	0.000	0.000
587	A	609	GLY	0	0.093	0.024	23.443	0.341	0.341	0.000	0.000	0.000	0.000
588	A	610	ALA	0	-0.040	-0.011	24.467	0.147	0.147	0.000	0.000	0.000	0.000
589	A	611	LEU	0	0.020	0.006	23.329	-0.267	-0.267	0.000	0.000	0.000	0.000
590	A	612	ILE	0	-0.070	-0.009	18.656	0.422	0.422	0.000	0.000	0.000	0.000
591	A	613	ASP	-1	-0.858	-0.963	21.900	12.068	12.068	0.000	0.000	0.000	0.000
592	A	614	GLU	-1	-0.844	-0.899	24.412	9.772	9.772	0.000	0.000	0.000	0.000
593	A	615	SER	0	-0.001	-0.003	25.306	-0.036	-0.036	0.000	0.000	0.000	0.000
594	A	616	LEU	0	-0.047	-0.024	21.366	-0.171	-0.171	0.000	0.000	0.000	0.000
595	A	617	VAL	0	0.022	0.017	25.767	-0.122	-0.122	0.000	0.000	0.000	0.000
596	A	618	GLU	-1	-0.924	-0.940	28.884	9.477	9.477	0.000	0.000	0.000	0.000
597	A	619	LYS	1	0.795	0.871	24.901	-12.647	-12.647	0.000	0.000	0.000	0.000
598	A	620	ALA	0	0.008	0.012	27.915	-0.085	-0.085	0.000	0.000	0.000	0.000
599	A	621	ASN	0	0.014	-0.020	29.463	-0.230	-0.230	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.886	0.949	32.348	-9.608	-9.608	0.000	0.000	0.000	0.000
601	A	623	PHE	0	-0.088	-0.053	28.932	-0.039	-0.039	0.000	0.000	0.000	0.000
602	A	624	TRP	-1	-0.894	-0.921	32.722	8.864	8.864	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLU )