FMO DATABASE

FMODB ID: KGJK3

Calculation Name: 5E31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E31

Chain ID: A

ChEMBL ID:

UniProt ID: Q3XZN6

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	641
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12781704.443308
FMO2-HF: Nuclear repulsion	12537815.764639
FMO2-HF: Total energy	-243888.678669
FMO2-MP2: Total energy	-244604.615417

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:38:GLU)

Summations of interaction energy for fragment #1(A:38: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.
123.256	125.514	-0.023	-1.138	-1.096	0.003

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.943 / q_NPA : -0.978

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	40	GLN	0	0.023	0.008	3.865	-1.783	0.475	-0.023	-1.138	-1.096	0.003
4	A	41	ALA	0	0.007	0.001	6.664	-2.174	-2.174	0.000	0.000	0.000	0.000
5	A	42	VAL	0	-0.002	0.001	9.371	-1.378	-1.378	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.820	-0.878	10.603	16.974	16.974	0.000	0.000	0.000	0.000
7	A	44	ALA	0	0.014	0.007	12.366	-1.253	-1.253	0.000	0.000	0.000	0.000
8	A	45	GLY	0	0.008	0.009	13.867	-1.175	-1.175	0.000	0.000	0.000	0.000
9	A	46	GLU	-1	-0.912	-0.980	14.200	16.542	16.542	0.000	0.000	0.000	0.000
10	A	47	LYS	1	0.931	0.967	16.194	-16.829	-16.829	0.000	0.000	0.000	0.000
11	A	48	THR	0	-0.036	-0.037	17.958	-0.832	-0.832	0.000	0.000	0.000	0.000
12	A	49	VAL	0	-0.003	-0.004	20.025	-0.712	-0.712	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.913	-0.957	20.281	12.771	12.771	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.066	-0.033	21.276	-0.364	-0.364	0.000	0.000	0.000	0.000
15	A	52	PHE	0	0.015	0.002	24.195	-0.480	-0.480	0.000	0.000	0.000	0.000
16	A	53	VAL	0	0.010	0.003	25.784	-0.456	-0.456	0.000	0.000	0.000	0.000
17	A	54	GLN	0	-0.055	-0.035	24.745	-0.563	-0.563	0.000	0.000	0.000	0.000
18	A	55	ALA	0	-0.021	-0.001	28.477	-0.313	-0.313	0.000	0.000	0.000	0.000
19	A	56	LEU	0	-0.010	-0.006	30.109	-0.372	-0.372	0.000	0.000	0.000	0.000
20	A	57	ASN	0	-0.021	-0.008	31.562	-0.512	-0.512	0.000	0.000	0.000	0.000
21	A	58	LYS	1	0.925	0.967	31.442	-9.313	-9.313	0.000	0.000	0.000	0.000
22	A	59	GLY	0	0.044	0.036	34.880	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	60	ASP	-1	-0.840	-0.907	32.581	8.906	8.906	0.000	0.000	0.000	0.000
24	A	61	TYR	0	0.044	-0.017	32.643	0.358	0.358	0.000	0.000	0.000	0.000
25	A	62	ASN	0	-0.047	-0.019	33.233	0.029	0.029	0.000	0.000	0.000	0.000
26	A	63	LYS	1	0.860	0.926	28.309	-9.644	-9.644	0.000	0.000	0.000	0.000
27	A	64	ALA	0	0.007	0.004	28.530	0.376	0.376	0.000	0.000	0.000	0.000
28	A	65	ALA	0	0.001	-0.001	28.474	0.313	0.313	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.863	-0.913	28.176	9.971	9.971	0.000	0.000	0.000	0.000
30	A	67	MET	0	-0.042	0.002	24.142	0.449	0.449	0.000	0.000	0.000	0.000
31	A	68	THR	0	-0.082	-0.042	24.353	0.310	0.310	0.000	0.000	0.000	0.000
32	A	69	SER	0	-0.001	-0.009	23.214	0.109	0.109	0.000	0.000	0.000	0.000
33	A	70	LYS	1	0.841	0.901	25.451	-10.218	-10.218	0.000	0.000	0.000	0.000
34	A	71	LYS	1	0.814	0.898	28.323	-8.106	-8.106	0.000	0.000	0.000	0.000
35	A	72	ALA	0	-0.016	-0.016	28.288	-0.089	-0.089	0.000	0.000	0.000	0.000
36	A	73	ALA	0	-0.012	-0.003	29.453	0.126	0.126	0.000	0.000	0.000	0.000
37	A	74	ASN	0	-0.025	-0.007	25.015	-0.296	-0.296	0.000	0.000	0.000	0.000
38	A	75	LYS	1	0.824	0.896	21.658	-12.522	-12.522	0.000	0.000	0.000	0.000
39	A	76	SER	0	0.035	0.016	26.198	0.009	0.009	0.000	0.000	0.000	0.000
40	A	77	ALA	0	-0.010	-0.006	28.932	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.067	-0.037	32.191	-0.309	-0.309	0.000	0.000	0.000	0.000
42	A	79	SER	0	-0.011	-0.044	32.165	0.276	0.276	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.728	-0.851	31.387	9.310	9.310	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.894	0.914	33.059	-7.473	-7.473	0.000	0.000	0.000	0.000
45	A	82	GLU	-1	-0.761	-0.831	36.428	8.000	8.000	0.000	0.000	0.000	0.000
46	A	83	ILE	0	-0.020	-0.003	30.663	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	84	LEU	0	0.024	0.016	34.790	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	85	ASP	-1	-0.831	-0.892	36.217	7.314	7.314	0.000	0.000	0.000	0.000
49	A	86	LYS	1	0.910	0.962	37.152	-7.885	-7.885	0.000	0.000	0.000	0.000
50	A	87	TYR	0	0.003	-0.013	31.481	0.006	0.006	0.000	0.000	0.000	0.000
51	A	88	GLN	0	0.019	0.022	37.312	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	89	ASN	0	-0.072	-0.057	40.088	-0.289	-0.289	0.000	0.000	0.000	0.000
53	A	90	ILE	0	-0.026	0.005	39.420	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	91	TYR	0	-0.008	-0.043	33.613	0.003	0.003	0.000	0.000	0.000	0.000
55	A	92	GLY	0	-0.001	0.019	39.311	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	93	ALA	0	0.000	0.010	41.866	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	94	ALA	0	-0.012	-0.014	41.624	-0.125	-0.125	0.000	0.000	0.000	0.000
58	A	95	ASP	-1	-0.776	-0.862	42.296	7.019	7.019	0.000	0.000	0.000	0.000
59	A	96	VAL	0	-0.015	0.009	36.153	0.010	0.010	0.000	0.000	0.000	0.000
60	A	97	LYS	1	0.836	0.917	37.416	-7.030	-7.030	0.000	0.000	0.000	0.000
61	A	98	GLY	0	0.040	0.014	35.464	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	99	LEU	0	-0.055	-0.025	30.770	0.057	0.057	0.000	0.000	0.000	0.000
63	A	100	GLN	0	-0.068	-0.029	30.142	0.331	0.331	0.000	0.000	0.000	0.000
64	A	101	ILE	0	0.007	-0.009	23.923	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	102	SER	0	0.019	-0.004	25.678	0.046	0.046	0.000	0.000	0.000	0.000
66	A	103	ASN	0	-0.056	-0.038	23.229	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	104	LEU	0	0.048	0.039	19.390	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	105	LYS	1	0.818	0.903	16.992	-14.506	-14.506	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.036	0.011	15.134	-0.595	-0.595	0.000	0.000	0.000	0.000
70	A	107	ASP	-1	-0.802	-0.870	13.740	17.285	17.285	0.000	0.000	0.000	0.000
71	A	108	LYS	1	0.879	0.941	8.811	-24.479	-24.479	0.000	0.000	0.000	0.000
72	A	109	LYS	1	0.889	0.957	13.182	-13.822	-13.822	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.826	-0.907	14.020	15.746	15.746	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.817	-0.911	10.803	23.101	23.101	0.000	0.000	0.000	0.000
75	A	112	SER	0	-0.038	0.007	12.930	0.722	0.722	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.048	-0.032	15.871	-0.631	-0.631	0.000	0.000	0.000	0.000
77	A	114	TYR	0	0.008	-0.008	10.615	1.390	1.390	0.000	0.000	0.000	0.000
78	A	115	SER	0	-0.065	-0.045	16.181	-1.066	-1.066	0.000	0.000	0.000	0.000
79	A	116	PHE	0	0.050	0.018	17.861	0.585	0.585	0.000	0.000	0.000	0.000
80	A	117	SER	0	-0.064	-0.033	20.342	-0.679	-0.679	0.000	0.000	0.000	0.000
81	A	118	TYR	0	0.059	0.026	22.195	0.600	0.600	0.000	0.000	0.000	0.000
82	A	119	LYS	1	0.851	0.932	24.882	-10.270	-10.270	0.000	0.000	0.000	0.000
83	A	120	ALA	0	0.036	0.008	28.125	0.264	0.264	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.804	0.904	30.710	-8.301	-8.301	0.000	0.000	0.000	0.000
85	A	122	MET	0	0.010	0.017	33.485	0.162	0.162	0.000	0.000	0.000	0.000
86	A	123	ASN	0	-0.007	-0.013	36.171	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	124	THR	0	-0.002	-0.006	39.831	0.037	0.037	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.043	0.021	42.505	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.033	-0.008	45.394	-0.158	-0.158	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.051	0.037	44.695	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	128	GLU	-1	-0.858	-0.935	38.937	7.873	7.873	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.035	-0.008	38.099	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	130	LYS	1	0.878	0.921	36.108	-7.674	-7.674	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.865	-0.928	33.476	8.141	8.141	0.000	0.000	0.000	0.000
95	A	132	LEU	0	0.015	0.025	32.710	0.100	0.100	0.000	0.000	0.000	0.000
96	A	133	SER	0	-0.019	-0.020	29.143	0.368	0.368	0.000	0.000	0.000	0.000
97	A	134	TYR	0	0.010	-0.004	27.752	0.020	0.020	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.942	0.953	24.869	-9.620	-9.620	0.000	0.000	0.000	0.000
99	A	136	GLY	0	0.023	0.017	23.687	-0.435	-0.435	0.000	0.000	0.000	0.000
100	A	137	THR	0	-0.066	-0.027	20.605	0.424	0.424	0.000	0.000	0.000	0.000
101	A	138	LEU	0	0.020	0.030	17.052	-0.399	-0.399	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.808	-0.900	18.814	14.270	14.270	0.000	0.000	0.000	0.000
103	A	140	ARG	1	0.873	0.931	11.904	-20.013	-20.013	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.028	-0.033	16.145	0.842	0.842	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.870	-0.930	17.149	14.683	14.683	0.000	0.000	0.000	0.000
106	A	143	GLY	0	-0.069	-0.032	14.129	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	144	GLN	0	0.004	0.016	15.199	0.168	0.168	0.000	0.000	0.000	0.000
108	A	145	THR	0	-0.056	-0.055	15.702	1.113	1.113	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.007	0.016	18.064	-0.315	-0.315	0.000	0.000	0.000	0.000
110	A	147	ILE	0	0.018	0.003	21.155	0.366	0.366	0.000	0.000	0.000	0.000
111	A	148	ASN	0	-0.041	-0.012	21.549	-0.486	-0.486	0.000	0.000	0.000	0.000
112	A	149	TRP	0	0.060	0.028	24.988	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	150	GLN	0	0.005	-0.011	28.270	-0.477	-0.477	0.000	0.000	0.000	0.000
114	A	151	PRO	0	0.031	0.013	30.717	0.049	0.049	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.025	0.001	29.832	0.120	0.120	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.013	-0.004	26.982	0.131	0.131	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.041	0.025	30.868	0.024	0.024	0.000	0.000	0.000	0.000
118	A	155	PHE	0	0.087	0.037	34.399	0.011	0.011	0.000	0.000	0.000	0.000
119	A	156	PRO	0	0.019	0.004	32.098	0.048	0.048	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.860	-0.926	33.506	7.803	7.803	0.000	0.000	0.000	0.000
121	A	158	MET	0	-0.017	0.037	35.410	-0.116	-0.116	0.000	0.000	0.000	0.000
122	A	159	GLU	-1	-0.913	-0.957	34.678	8.157	8.157	0.000	0.000	0.000	0.000
123	A	160	GLY	0	-0.002	-0.016	36.079	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	161	ASN	0	-0.044	-0.029	37.666	0.140	0.140	0.000	0.000	0.000	0.000
125	A	162	ASP	-1	-0.724	-0.841	39.232	7.307	7.307	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.721	0.842	40.838	-6.572	-6.572	0.000	0.000	0.000	0.000
127	A	164	VAL	0	0.033	0.007	40.543	0.076	0.076	0.000	0.000	0.000	0.000
128	A	165	SER	0	-0.054	-0.002	43.662	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.062	0.012	45.598	0.125	0.125	0.000	0.000	0.000	0.000
130	A	167	THR	0	-0.084	-0.037	48.191	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	168	THR	0	0.007	0.000	50.049	0.074	0.074	0.000	0.000	0.000	0.000
132	A	169	GLN	0	-0.017	-0.010	52.575	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.875	-0.939	53.413	5.718	5.718	0.000	0.000	0.000	0.000
134	A	171	ALA	0	-0.001	0.018	55.388	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.017	-0.013	57.273	0.031	0.031	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.781	0.863	55.335	-5.428	-5.428	0.000	0.000	0.000	0.000
137	A	174	GLY	0	0.033	0.035	59.462	-0.068	-0.068	0.000	0.000	0.000	0.000
138	A	175	ASN	0	-0.051	-0.041	62.411	0.077	0.077	0.000	0.000	0.000	0.000
139	A	176	ILE	0	0.011	0.012	61.943	0.006	0.006	0.000	0.000	0.000	0.000
140	A	177	ILE	0	0.003	0.003	66.216	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	178	ASP	-1	-0.695	-0.843	70.048	4.142	4.142	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.848	0.890	73.139	-4.028	-4.028	0.000	0.000	0.000	0.000
143	A	180	ASN	0	-0.116	-0.062	75.877	-0.082	-0.082	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.056	-0.047	74.243	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	182	GLU	-1	-0.919	-0.941	73.505	4.154	4.154	0.000	0.000	0.000	0.000
146	A	183	PRO	0	-0.017	-0.003	69.203	0.052	0.052	0.000	0.000	0.000	0.000
147	A	184	LEU	0	-0.026	-0.021	68.032	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	185	ALA	0	0.001	-0.010	62.979	0.049	0.049	0.000	0.000	0.000	0.000
149	A	186	THR	0	-0.022	-0.017	64.644	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	187	THR	0	0.005	0.003	61.987	0.117	0.117	0.000	0.000	0.000	0.000
151	A	188	GLY	0	-0.019	-0.013	63.760	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	189	LYS	1	0.769	0.873	63.948	-4.727	-4.727	0.000	0.000	0.000	0.000
153	A	190	LEU	0	-0.009	0.003	60.486	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	191	LYS	1	0.905	0.946	62.932	-4.597	-4.597	0.000	0.000	0.000	0.000
155	A	192	GLN	0	0.028	0.013	56.221	0.047	0.047	0.000	0.000	0.000	0.000
156	A	193	LEU	0	0.005	0.011	58.374	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	194	GLY	0	0.033	-0.007	57.346	0.114	0.114	0.000	0.000	0.000	0.000
158	A	195	VAL	0	-0.031	-0.012	55.336	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	196	VAL	0	0.020	0.017	57.224	0.046	0.046	0.000	0.000	0.000	0.000
160	A	197	PRO	0	0.031	0.019	53.731	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.067	-0.064	56.246	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	199	LYS	1	0.802	0.889	58.757	-5.139	-5.139	0.000	0.000	0.000	0.000
163	A	200	LEU	0	0.023	0.025	55.507	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	201	GLY	0	0.060	0.049	59.594	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	202	ASP	-1	-0.854	-0.953	55.892	5.736	5.736	0.000	0.000	0.000	0.000
166	A	203	GLY	0	-0.011	-0.008	55.186	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	204	GLY	0	-0.005	0.007	56.275	0.040	0.040	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.875	-0.926	58.375	5.008	5.008	0.000	0.000	0.000	0.000
169	A	206	LYS	1	0.842	0.927	53.911	-5.662	-5.662	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.016	-0.020	54.555	0.065	0.065	0.000	0.000	0.000	0.000
171	A	208	ALA	0	-0.020	-0.013	56.340	0.003	0.003	0.000	0.000	0.000	0.000
172	A	209	ASN	0	0.019	-0.001	59.625	-0.100	-0.100	0.000	0.000	0.000	0.000
173	A	210	ILE	0	0.001	0.011	52.967	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.812	0.883	53.864	-5.745	-5.745	0.000	0.000	0.000	0.000
175	A	212	ALA	0	0.003	0.011	58.106	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	213	ILE	0	-0.007	-0.009	57.845	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	214	ALA	0	0.001	-0.002	55.665	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	215	SER	0	-0.051	-0.029	57.430	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	216	SER	0	-0.059	-0.040	60.708	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	217	PHE	0	-0.012	-0.011	59.635	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	218	ASP	-1	-0.847	-0.904	58.385	5.313	5.313	0.000	0.000	0.000	0.000
182	A	219	LEU	0	0.011	0.016	53.859	0.078	0.078	0.000	0.000	0.000	0.000
183	A	220	THR	0	0.015	0.003	49.199	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	221	GLU	-1	-0.767	-0.883	51.541	5.823	5.823	0.000	0.000	0.000	0.000
185	A	222	ASP	-1	-0.919	-0.945	46.228	6.529	6.529	0.000	0.000	0.000	0.000
186	A	223	ALA	0	0.036	0.024	47.649	0.085	0.085	0.000	0.000	0.000	0.000
187	A	224	ILE	0	0.016	0.012	48.952	0.006	0.006	0.000	0.000	0.000	0.000
188	A	225	ASN	0	-0.049	-0.048	47.861	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	226	GLN	0	-0.009	-0.010	42.495	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.010	0.032	46.451	0.081	0.081	0.000	0.000	0.000	0.000
191	A	228	ILE	0	-0.024	-0.026	49.129	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	229	SER	0	-0.085	-0.039	45.058	0.056	0.056	0.000	0.000	0.000	0.000
193	A	230	GLN	0	-0.046	-0.015	43.638	0.207	0.207	0.000	0.000	0.000	0.000
194	A	231	SER	0	-0.002	-0.034	42.692	-0.160	-0.160	0.000	0.000	0.000	0.000
195	A	232	TRP	0	0.004	0.006	45.278	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	233	VAL	0	-0.036	-0.011	48.325	-0.166	-0.166	0.000	0.000	0.000	0.000
197	A	234	GLN	0	0.017	0.015	50.691	0.082	0.082	0.000	0.000	0.000	0.000
198	A	235	PRO	0	-0.005	-0.017	52.894	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	236	ASP	-1	-0.842	-0.902	55.243	5.165	5.165	0.000	0.000	0.000	0.000
200	A	237	TYR	0	-0.046	-0.017	52.811	-0.125	-0.125	0.000	0.000	0.000	0.000
201	A	238	PHE	0	0.001	0.011	56.675	0.019	0.019	0.000	0.000	0.000	0.000
202	A	239	VAL	0	-0.016	-0.006	51.892	0.079	0.079	0.000	0.000	0.000	0.000
203	A	240	PRO	0	-0.015	0.006	52.766	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	241	LEU	0	-0.041	-0.031	52.996	0.111	0.111	0.000	0.000	0.000	0.000
205	A	242	LYS	1	0.847	0.923	54.523	-5.256	-5.256	0.000	0.000	0.000	0.000
206	A	243	ILE	0	0.011	0.011	56.961	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	244	ILE	0	-0.037	-0.021	59.619	0.005	0.005	0.000	0.000	0.000	0.000
208	A	245	ASP	-1	-0.826	-0.908	62.098	4.950	4.950	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.026	0.004	64.338	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	247	ALA	0	-0.031	-0.014	67.516	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	248	THR	0	-0.004	-0.004	66.744	0.072	0.072	0.000	0.000	0.000	0.000
212	A	249	PRO	0	-0.010	0.019	65.411	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	250	GLU	-1	-0.882	-0.955	67.771	4.535	4.535	0.000	0.000	0.000	0.000
214	A	251	LEU	0	-0.028	-0.014	64.290	0.089	0.089	0.000	0.000	0.000	0.000
215	A	252	PRO	0	-0.016	-0.002	62.581	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	253	ALA	0	0.030	0.016	63.860	0.019	0.019	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.024	0.004	60.679	0.086	0.086	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.008	0.000	60.658	0.074	0.074	0.000	0.000	0.000	0.000
219	A	256	THR	0	-0.039	-0.025	61.682	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	257	ILE	0	0.014	0.004	62.114	0.077	0.077	0.000	0.000	0.000	0.000
221	A	258	GLN	0	-0.057	-0.022	60.186	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	259	GLU	-1	-0.853	-0.930	62.905	4.769	4.769	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.002	0.007	59.043	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	261	ASP	-1	-0.849	-0.918	61.084	4.815	4.815	0.000	0.000	0.000	0.000
225	A	262	GLY	0	0.021	0.006	59.338	0.112	0.112	0.000	0.000	0.000	0.000
226	A	263	ARG	1	0.733	0.840	58.619	-5.180	-5.180	0.000	0.000	0.000	0.000
227	A	264	TYR	0	0.034	0.013	60.542	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	265	TYR	0	0.008	-0.030	59.628	0.007	0.007	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.004	-0.001	65.671	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.034	-0.014	69.173	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	268	GLY	0	0.013	0.009	66.608	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	269	GLU	-1	-0.860	-0.954	65.829	4.632	4.632	0.000	0.000	0.000	0.000
233	A	270	ALA	0	-0.025	0.022	66.856	0.018	0.018	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.015	0.000	67.864	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	272	ALA	0	0.027	0.035	62.874	0.041	0.041	0.000	0.000	0.000	0.000
236	A	273	GLN	0	0.000	0.013	62.141	0.057	0.057	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.042	-0.002	62.606	0.042	0.042	0.000	0.000	0.000	0.000
238	A	275	ILE	0	0.000	-0.010	63.003	0.052	0.052	0.000	0.000	0.000	0.000
239	A	276	GLY	0	-0.012	0.008	59.729	0.066	0.066	0.000	0.000	0.000	0.000
240	A	277	TYR	0	0.017	-0.001	53.453	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	278	VAL	0	-0.004	0.002	54.721	0.073	0.073	0.000	0.000	0.000	0.000
242	A	279	GLY	0	0.057	0.035	51.625	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	280	ASP	-1	-0.854	-0.913	48.269	6.024	6.024	0.000	0.000	0.000	0.000
244	A	281	ILE	0	-0.029	0.001	44.799	0.052	0.052	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.016	-0.026	42.305	0.026	0.026	0.000	0.000	0.000	0.000
246	A	283	ALA	0	0.014	-0.002	37.821	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.817	-0.900	39.345	7.536	7.536	0.000	0.000	0.000	0.000
248	A	285	ASP	-1	-0.819	-0.893	41.023	6.497	6.497	0.000	0.000	0.000	0.000
249	A	286	ILE	0	-0.017	0.003	39.998	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.854	-0.921	36.803	8.139	8.139	0.000	0.000	0.000	0.000
251	A	288	LYS	1	0.787	0.900	39.851	-6.689	-6.689	0.000	0.000	0.000	0.000
252	A	289	ASN	0	-0.049	-0.042	43.210	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	290	PRO	0	0.050	0.034	41.349	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	291	GLU	-1	-0.813	-0.881	43.240	6.083	6.083	0.000	0.000	0.000	0.000
255	A	292	LEU	0	-0.059	-0.008	45.483	-0.128	-0.128	0.000	0.000	0.000	0.000
256	A	293	SER	0	0.044	0.020	45.070	0.189	0.189	0.000	0.000	0.000	0.000
257	A	294	SER	0	-0.069	-0.062	42.200	-0.056	-0.056	0.000	0.000	0.000	0.000
258	A	295	ASN	0	-0.040	-0.035	43.894	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	296	GLY	0	0.082	0.043	46.911	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	297	LYS	1	0.821	0.902	49.740	-5.731	-5.731	0.000	0.000	0.000	0.000
261	A	298	ILE	0	-0.001	-0.002	48.696	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	299	GLY	0	0.012	0.012	52.164	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	300	ARG	1	0.754	0.844	46.823	-6.202	-6.202	0.000	0.000	0.000	0.000
264	A	301	SER	0	0.033	0.015	53.484	0.024	0.024	0.000	0.000	0.000	0.000
265	A	302	GLY	0	0.077	0.033	56.671	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	303	LEU	0	-0.006	-0.012	59.142	0.068	0.068	0.000	0.000	0.000	0.000
267	A	304	GLU	-1	-0.677	-0.786	57.930	5.225	5.225	0.000	0.000	0.000	0.000
268	A	305	MET	0	-0.055	-0.013	51.953	0.081	0.081	0.000	0.000	0.000	0.000
269	A	306	ALA	0	-0.034	-0.013	56.135	0.048	0.048	0.000	0.000	0.000	0.000
270	A	307	PHE	0	0.017	0.008	58.469	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	308	ASP	-1	-0.741	-0.833	53.051	5.768	5.768	0.000	0.000	0.000	0.000
272	A	309	LYS	1	0.841	0.888	51.309	-5.899	-5.899	0.000	0.000	0.000	0.000
273	A	310	ASP	-1	-0.795	-0.902	55.307	5.102	5.102	0.000	0.000	0.000	0.000
274	A	311	LEU	0	-0.037	-0.006	58.262	-0.059	-0.059	0.000	0.000	0.000	0.000
275	A	312	ARG	1	0.780	0.857	51.735	-5.901	-5.901	0.000	0.000	0.000	0.000
276	A	313	GLY	0	0.022	0.035	56.324	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	314	THR	0	-0.071	-0.062	52.062	0.128	0.128	0.000	0.000	0.000	0.000
278	A	315	THR	0	0.010	0.012	51.192	-0.125	-0.125	0.000	0.000	0.000	0.000
279	A	316	GLY	0	0.043	0.029	52.177	0.070	0.070	0.000	0.000	0.000	0.000
280	A	317	GLY	0	0.018	-0.011	51.638	0.024	0.024	0.000	0.000	0.000	0.000
281	A	318	LYS	1	0.733	0.858	48.181	-5.995	-5.995	0.000	0.000	0.000	0.000
282	A	319	LEU	0	0.033	0.027	41.859	0.015	0.015	0.000	0.000	0.000	0.000
283	A	320	SER	0	-0.009	-0.028	44.300	0.072	0.072	0.000	0.000	0.000	0.000
284	A	321	ILE	0	0.010	0.012	38.634	0.008	0.008	0.000	0.000	0.000	0.000
285	A	322	THR	0	0.022	0.004	42.892	-0.134	-0.134	0.000	0.000	0.000	0.000
286	A	323	ASP	-1	-0.802	-0.892	43.384	6.607	6.607	0.000	0.000	0.000	0.000
287	A	324	ALA	0	-0.042	-0.035	44.299	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.898	-0.937	45.518	6.163	6.163	0.000	0.000	0.000	0.000
289	A	326	GLY	0	-0.038	-0.016	48.275	-0.120	-0.120	0.000	0.000	0.000	0.000
290	A	327	VAL	0	-0.056	-0.018	48.398	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	328	GLU	-1	-0.791	-0.881	47.288	6.337	6.337	0.000	0.000	0.000	0.000
292	A	329	LYS	1	0.735	0.844	39.583	-7.477	-7.477	0.000	0.000	0.000	0.000
293	A	330	LYS	1	0.807	0.871	37.755	-7.657	-7.657	0.000	0.000	0.000	0.000
294	A	331	VAL	0	0.017	0.022	43.610	0.054	0.054	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.092	-0.043	39.564	0.148	0.148	0.000	0.000	0.000	0.000
296	A	333	ILE	0	0.019	0.004	42.852	0.069	0.069	0.000	0.000	0.000	0.000
297	A	334	GLU	-1	-0.868	-0.939	45.671	5.905	5.905	0.000	0.000	0.000	0.000
298	A	335	HIS	0	-0.020	0.013	47.435	-0.076	-0.076	0.000	0.000	0.000	0.000
299	A	336	GLU	-1	-0.880	-0.934	52.028	5.262	5.262	0.000	0.000	0.000	0.000
300	A	337	VAL	0	-0.029	-0.023	55.733	0.043	0.043	0.000	0.000	0.000	0.000
301	A	338	GLN	0	-0.089	-0.039	55.628	-0.144	-0.144	0.000	0.000	0.000	0.000
302	A	339	ASN	0	0.018	0.010	57.979	0.129	0.129	0.000	0.000	0.000	0.000
303	A	340	GLY	0	0.003	0.021	59.866	0.004	0.004	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.776	0.877	60.426	-5.064	-5.064	0.000	0.000	0.000	0.000
305	A	342	ASP	-1	-0.797	-0.887	63.488	4.709	4.709	0.000	0.000	0.000	0.000
306	A	343	ILE	0	-0.056	-0.023	63.067	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.809	0.917	66.492	-4.174	-4.174	0.000	0.000	0.000	0.000
308	A	345	LEU	0	0.024	0.005	66.827	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	346	THR	0	-0.042	-0.034	70.807	-0.047	-0.047	0.000	0.000	0.000	0.000
310	A	347	ILE	0	0.020	0.018	70.521	-0.067	-0.067	0.000	0.000	0.000	0.000
311	A	348	ASP	-1	-0.765	-0.816	73.826	3.945	3.945	0.000	0.000	0.000	0.000
312	A	349	ALA	0	0.048	0.002	74.135	0.020	0.020	0.000	0.000	0.000	0.000
313	A	350	LYS	1	0.919	0.973	75.102	-3.860	-3.860	0.000	0.000	0.000	0.000
314	A	351	ALA	0	-0.010	-0.002	77.724	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	352	GLN	0	-0.017	-0.028	70.452	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	353	LYS	1	0.851	0.909	74.012	-4.143	-4.143	0.000	0.000	0.000	0.000
317	A	354	THR	0	-0.028	-0.028	75.127	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	355	ALA	0	0.008	0.011	75.474	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	356	PHE	0	-0.008	0.006	69.473	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	357	ASP	-1	-0.825	-0.906	74.100	4.130	4.130	0.000	0.000	0.000	0.000
321	A	358	SER	0	-0.037	-0.027	76.666	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	359	LEU	0	-0.026	-0.003	72.745	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	360	GLY	0	-0.040	-0.018	75.435	0.011	0.011	0.000	0.000	0.000	0.000
324	A	361	GLY	0	-0.021	-0.011	71.587	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	362	LYS	1	0.833	0.907	70.991	-4.206	-4.206	0.000	0.000	0.000	0.000
326	A	363	ALA	0	0.048	0.038	69.669	0.021	0.021	0.000	0.000	0.000	0.000
327	A	364	GLY	0	0.009	0.007	70.508	-0.084	-0.084	0.000	0.000	0.000	0.000
328	A	365	SER	0	-0.030	-0.019	70.809	0.069	0.069	0.000	0.000	0.000	0.000
329	A	366	THR	0	-0.015	-0.018	72.537	-0.102	-0.102	0.000	0.000	0.000	0.000
330	A	367	VAL	0	-0.003	0.018	72.532	0.054	0.054	0.000	0.000	0.000	0.000
331	A	368	ALA	0	0.015	0.005	75.170	-0.066	-0.066	0.000	0.000	0.000	0.000
332	A	369	THR	0	-0.003	-0.005	76.429	0.038	0.038	0.000	0.000	0.000	0.000
333	A	370	THR	0	0.077	0.039	78.827	-0.046	-0.046	0.000	0.000	0.000	0.000
334	A	371	PRO	0	-0.028	-0.006	80.950	0.027	0.027	0.000	0.000	0.000	0.000
335	A	372	LYS	1	0.847	0.924	81.900	-3.557	-3.557	0.000	0.000	0.000	0.000
336	A	373	THR	0	-0.064	-0.046	79.447	-0.018	-0.018	0.000	0.000	0.000	0.000
337	A	374	GLY	0	0.074	0.054	77.140	0.045	0.045	0.000	0.000	0.000	0.000
338	A	375	ASP	-1	-0.806	-0.873	75.741	4.118	4.118	0.000	0.000	0.000	0.000
339	A	376	LEU	0	0.007	0.006	71.066	-0.048	-0.048	0.000	0.000	0.000	0.000
340	A	377	LEU	0	0.007	0.017	74.327	0.028	0.028	0.000	0.000	0.000	0.000
341	A	378	ALA	0	-0.016	-0.009	73.937	0.009	0.009	0.000	0.000	0.000	0.000
342	A	379	LEU	0	0.000	-0.012	68.579	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	380	ALA	0	0.043	0.043	69.974	0.058	0.058	0.000	0.000	0.000	0.000
344	A	381	SER	0	-0.041	-0.037	66.238	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	382	SER	0	0.005	0.000	68.789	0.017	0.017	0.000	0.000	0.000	0.000
346	A	383	PRO	0	0.070	0.037	66.124	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	384	SER	0	-0.054	-0.048	65.115	0.068	0.068	0.000	0.000	0.000	0.000
348	A	385	TYR	0	0.000	-0.031	59.535	0.067	0.067	0.000	0.000	0.000	0.000
349	A	386	ASP	-1	-0.756	-0.887	62.999	4.858	4.858	0.000	0.000	0.000	0.000
350	A	387	PRO	0	-0.028	-0.005	60.340	0.092	0.092	0.000	0.000	0.000	0.000
351	A	388	ASN	0	-0.029	-0.031	59.806	0.092	0.092	0.000	0.000	0.000	0.000
352	A	389	LYS	1	0.905	0.949	59.360	-5.033	-5.033	0.000	0.000	0.000	0.000
353	A	390	MET	0	-0.058	-0.012	54.766	0.092	0.092	0.000	0.000	0.000	0.000
354	A	391	THR	0	-0.089	-0.048	55.106	0.104	0.104	0.000	0.000	0.000	0.000
355	A	392	ASN	0	-0.079	-0.057	55.260	0.108	0.108	0.000	0.000	0.000	0.000
356	A	393	GLY	0	-0.018	0.006	53.485	0.027	0.027	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.036	-0.011	54.222	-0.032	-0.032	0.000	0.000	0.000	0.000
358	A	395	SER	0	0.000	-0.020	53.612	0.087	0.087	0.000	0.000	0.000	0.000
359	A	396	GLN	0	0.001	-0.009	48.987	0.077	0.077	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.847	-0.912	52.337	5.701	5.701	0.000	0.000	0.000	0.000
361	A	398	ASP	-1	-0.844	-0.924	55.250	5.160	5.160	0.000	0.000	0.000	0.000
362	A	399	TYR	0	-0.083	-0.068	52.150	-0.063	-0.063	0.000	0.000	0.000	0.000
363	A	400	LYS	1	0.779	0.863	51.131	-5.858	-5.858	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.003	0.012	55.178	-0.047	-0.047	0.000	0.000	0.000	0.000
365	A	402	TYR	0	-0.012	-0.001	58.339	-0.092	-0.092	0.000	0.000	0.000	0.000
366	A	403	GLU	-1	-0.911	-0.935	52.534	5.852	5.852	0.000	0.000	0.000	0.000
367	A	404	GLU	-1	-0.803	-0.888	54.649	5.679	5.679	0.000	0.000	0.000	0.000
368	A	405	ASN	0	-0.001	0.020	58.159	-0.091	-0.091	0.000	0.000	0.000	0.000
369	A	406	PRO	0	0.022	0.009	61.946	0.023	0.023	0.000	0.000	0.000	0.000
370	A	407	GLU	-1	-0.868	-0.934	63.510	4.499	4.499	0.000	0.000	0.000	0.000
371	A	408	GLN	0	-0.092	-0.052	58.933	0.006	0.006	0.000	0.000	0.000	0.000
372	A	409	PRO	0	0.036	0.026	61.663	-0.025	-0.025	0.000	0.000	0.000	0.000
373	A	410	PHE	0	0.014	-0.002	56.703	-0.040	-0.040	0.000	0.000	0.000	0.000
374	A	411	ILE	0	-0.010	0.018	60.352	0.025	0.025	0.000	0.000	0.000	0.000
375	A	412	SER	0	0.056	0.013	62.253	-0.084	-0.084	0.000	0.000	0.000	0.000
376	A	413	ARG	1	0.788	0.878	64.448	-4.699	-4.699	0.000	0.000	0.000	0.000
377	A	414	PHE	0	0.055	0.000	65.697	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	415	ALA	0	-0.027	-0.018	64.741	-0.043	-0.043	0.000	0.000	0.000	0.000
379	A	416	THR	0	-0.025	-0.008	64.362	0.079	0.079	0.000	0.000	0.000	0.000
380	A	417	GLY	0	-0.014	-0.014	65.726	-0.077	-0.077	0.000	0.000	0.000	0.000
381	A	418	TYR	0	-0.024	-0.042	67.697	0.047	0.047	0.000	0.000	0.000	0.000
382	A	419	ALA	0	0.044	0.029	70.531	-0.022	-0.022	0.000	0.000	0.000	0.000
383	A	420	PRO	0	-0.048	-0.023	73.492	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	421	GLY	0	0.066	0.043	76.284	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	422	SER	0	-0.012	-0.001	78.810	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	423	THR	0	-0.002	-0.008	80.884	-0.049	-0.049	0.000	0.000	0.000	0.000
387	A	424	PHE	0	0.036	-0.002	78.056	-0.030	-0.030	0.000	0.000	0.000	0.000
388	A	425	LYN	0	-0.021	-0.012	81.672	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	426	MET	0	-0.027	0.002	82.812	-0.051	-0.051	0.000	0.000	0.000	0.000
390	A	427	ILE	0	-0.009	0.004	80.778	-0.030	-0.030	0.000	0.000	0.000	0.000
391	A	428	THR	0	-0.031	-0.029	83.557	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	429	ALA	0	0.029	0.011	85.064	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	430	ALA	0	0.000	-0.004	86.295	-0.036	-0.036	0.000	0.000	0.000	0.000
394	A	431	ILE	0	-0.015	-0.003	82.045	-0.024	-0.024	0.000	0.000	0.000	0.000
395	A	432	GLY	0	0.031	-0.006	86.618	-0.014	-0.014	0.000	0.000	0.000	0.000
396	A	433	LEU	0	-0.016	0.009	89.529	-0.043	-0.043	0.000	0.000	0.000	0.000
397	A	434	ASP	-1	-0.775	-0.884	87.296	3.595	3.595	0.000	0.000	0.000	0.000
398	A	435	ASN	0	-0.047	-0.028	86.598	-0.053	-0.053	0.000	0.000	0.000	0.000
399	A	436	GLY	0	0.005	0.009	90.167	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	437	THR	0	-0.112	-0.092	90.170	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	438	ILE	0	0.011	0.025	89.380	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	439	ASP	-1	-0.829	-0.894	93.763	3.185	3.185	0.000	0.000	0.000	0.000
403	A	440	PRO	0	-0.013	-0.017	96.303	0.006	0.006	0.000	0.000	0.000	0.000
404	A	441	ASN	0	-0.062	-0.052	97.356	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	442	GLU	-1	-0.892	-0.938	97.713	3.260	3.260	0.000	0.000	0.000	0.000
406	A	443	VAL	0	-0.020	-0.017	98.430	0.030	0.030	0.000	0.000	0.000	0.000
407	A	444	LEU	0	-0.005	0.017	94.238	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	445	THR	0	-0.035	-0.016	98.390	-0.020	-0.020	0.000	0.000	0.000	0.000
409	A	446	ILE	0	-0.025	-0.006	93.374	0.027	0.027	0.000	0.000	0.000	0.000
410	A	447	ASN	0	-0.035	-0.019	96.607	-0.031	-0.031	0.000	0.000	0.000	0.000
411	A	448	GLY	0	0.049	0.027	94.622	0.022	0.022	0.000	0.000	0.000	0.000
412	A	449	LEU	0	0.001	-0.004	90.400	0.007	0.007	0.000	0.000	0.000	0.000
413	A	450	LYS	1	0.866	0.920	85.074	-3.676	-3.676	0.000	0.000	0.000	0.000
414	A	451	TRP	0	0.086	0.051	87.917	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	452	GLN	0	-0.072	-0.058	86.310	0.026	0.026	0.000	0.000	0.000	0.000
416	A	453	LYS	1	0.831	0.927	86.130	-3.739	-3.739	0.000	0.000	0.000	0.000
417	A	454	ASP	-1	-0.814	-0.887	87.870	3.614	3.614	0.000	0.000	0.000	0.000
418	A	455	SER	0	0.052	0.016	87.527	0.024	0.024	0.000	0.000	0.000	0.000
419	A	456	SER	0	-0.127	-0.081	84.102	0.050	0.050	0.000	0.000	0.000	0.000
420	A	457	TRP	0	0.001	-0.004	82.811	0.050	0.050	0.000	0.000	0.000	0.000
421	A	458	GLY	0	0.001	0.006	82.807	0.039	0.039	0.000	0.000	0.000	0.000
422	A	459	SER	0	-0.043	-0.027	81.467	-0.039	-0.039	0.000	0.000	0.000	0.000
423	A	460	TYR	0	-0.058	-0.040	79.535	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	461	GLN	0	-0.009	-0.020	82.844	-0.075	-0.075	0.000	0.000	0.000	0.000
425	A	462	VAL	0	0.049	0.051	83.542	0.023	0.023	0.000	0.000	0.000	0.000
426	A	463	THR	0	-0.026	-0.017	84.810	-0.047	-0.047	0.000	0.000	0.000	0.000
427	A	464	ARG	1	0.739	0.858	86.158	-3.356	-3.356	0.000	0.000	0.000	0.000
428	A	465	VAL	0	0.042	0.012	87.195	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	466	SER	0	0.030	0.011	89.682	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	467	ASP	-1	-0.890	-0.929	93.525	3.330	3.330	0.000	0.000	0.000	0.000
431	A	468	VAL	0	0.023	0.018	95.892	-0.043	-0.043	0.000	0.000	0.000	0.000
432	A	469	SER	0	-0.016	-0.003	97.692	0.000	0.000	0.000	0.000	0.000	0.000
433	A	470	GLN	0	-0.043	-0.033	100.096	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	471	VAL	0	0.011	0.001	94.509	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	472	ASP	-1	-0.792	-0.852	97.612	3.233	3.233	0.000	0.000	0.000	0.000
436	A	473	LEU	0	0.030	0.014	91.588	0.034	0.034	0.000	0.000	0.000	0.000
437	A	474	LYS	1	0.844	0.900	94.089	-3.191	-3.191	0.000	0.000	0.000	0.000
438	A	475	THR	0	-0.047	-0.047	95.342	0.018	0.018	0.000	0.000	0.000	0.000
439	A	476	ALA	0	-0.016	-0.014	91.672	0.027	0.027	0.000	0.000	0.000	0.000
440	A	477	LEU	0	-0.042	-0.021	89.394	0.054	0.054	0.000	0.000	0.000	0.000
441	A	478	ILE	0	-0.012	-0.001	90.950	0.037	0.037	0.000	0.000	0.000	0.000
442	A	479	TYR	0	-0.010	-0.035	92.480	0.015	0.015	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.019	-0.004	87.012	0.043	0.043	0.000	0.000	0.000	0.000
444	A	481	ASP	-1	-0.799	-0.891	88.467	3.511	3.511	0.000	0.000	0.000	0.000
445	A	482	ASN	0	0.034	-0.024	84.629	0.007	0.007	0.000	0.000	0.000	0.000
446	A	483	ILE	0	-0.050	-0.011	87.155	0.026	0.026	0.000	0.000	0.000	0.000
447	A	484	TYR	0	0.038	0.018	89.355	0.020	0.020	0.000	0.000	0.000	0.000
448	A	485	MET	0	0.025	0.026	86.362	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	486	ALA	0	-0.007	0.020	85.635	0.028	0.028	0.000	0.000	0.000	0.000
450	A	487	GLN	0	-0.027	-0.018	86.714	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	488	GLU	-1	-0.733	-0.871	89.718	3.426	3.426	0.000	0.000	0.000	0.000
452	A	489	THR	0	-0.028	-0.037	83.125	0.016	0.016	0.000	0.000	0.000	0.000
453	A	490	LEU	0	-0.087	-0.044	84.682	0.025	0.025	0.000	0.000	0.000	0.000
454	A	491	LYS	1	0.703	0.848	87.150	-3.372	-3.372	0.000	0.000	0.000	0.000
455	A	492	MET	0	-0.067	0.020	86.361	0.003	0.003	0.000	0.000	0.000	0.000
456	A	493	GLY	0	0.034	0.015	85.440	0.001	0.001	0.000	0.000	0.000	0.000
457	A	494	GLU	-1	-0.754	-0.870	77.206	4.119	4.119	0.000	0.000	0.000	0.000
458	A	495	LYS	1	0.955	0.976	81.343	-3.776	-3.776	0.000	0.000	0.000	0.000
459	A	496	LYS	1	0.845	0.941	82.392	-3.510	-3.510	0.000	0.000	0.000	0.000
460	A	497	PHE	0	0.081	0.033	80.564	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	498	ARG	1	0.863	0.917	73.441	-4.227	-4.227	0.000	0.000	0.000	0.000
462	A	499	THR	0	-0.045	-0.035	79.691	0.013	0.013	0.000	0.000	0.000	0.000
463	A	500	GLY	0	-0.024	-0.010	81.815	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	501	LEU	0	0.000	-0.010	77.704	0.006	0.006	0.000	0.000	0.000	0.000
465	A	502	ASP	-1	-0.879	-0.955	75.997	4.179	4.179	0.000	0.000	0.000	0.000
466	A	503	LYS	1	0.728	0.868	77.126	-3.751	-3.751	0.000	0.000	0.000	0.000
467	A	504	PHE	0	0.000	-0.007	77.179	0.006	0.006	0.000	0.000	0.000	0.000
468	A	505	ILE	0	-0.013	-0.005	72.069	0.017	0.017	0.000	0.000	0.000	0.000
469	A	506	PHE	0	0.016	0.003	71.637	0.054	0.054	0.000	0.000	0.000	0.000
470	A	507	GLY	0	0.000	0.005	67.896	-0.015	-0.015	0.000	0.000	0.000	0.000
471	A	508	GLU	-1	-0.845	-0.897	67.480	4.371	4.371	0.000	0.000	0.000	0.000
472	A	509	ASP	-1	-0.895	-0.942	63.153	4.957	4.957	0.000	0.000	0.000	0.000
473	A	510	LEU	0	-0.047	-0.040	65.936	-0.073	-0.073	0.000	0.000	0.000	0.000
474	A	511	ASP	-1	-0.856	-0.907	65.716	4.670	4.670	0.000	0.000	0.000	0.000
475	A	512	LEU	0	-0.016	-0.015	65.767	-0.059	-0.059	0.000	0.000	0.000	0.000
476	A	513	PRO	0	-0.017	0.010	62.466	0.062	0.062	0.000	0.000	0.000	0.000
477	A	514	ILE	0	-0.025	-0.034	62.106	0.031	0.031	0.000	0.000	0.000	0.000
478	A	515	SER	0	0.009	0.010	58.583	0.011	0.011	0.000	0.000	0.000	0.000
479	A	516	MET	0	-0.031	0.004	60.584	-0.085	-0.085	0.000	0.000	0.000	0.000
480	A	517	ASN	0	0.036	0.029	60.586	0.098	0.098	0.000	0.000	0.000	0.000
481	A	518	PRO	0	0.031	0.023	63.340	-0.080	-0.080	0.000	0.000	0.000	0.000
482	A	519	ALA	0	-0.004	0.020	66.410	0.011	0.011	0.000	0.000	0.000	0.000
483	A	520	GLN	0	-0.025	-0.032	66.707	0.054	0.054	0.000	0.000	0.000	0.000
484	A	521	ILE	0	-0.020	-0.019	70.149	-0.043	-0.043	0.000	0.000	0.000	0.000
485	A	522	SER	0	-0.028	-0.048	71.368	-0.076	-0.076	0.000	0.000	0.000	0.000
486	A	523	ASN	0	-0.047	-0.031	66.535	0.071	0.071	0.000	0.000	0.000	0.000
487	A	524	GLU	-1	-0.915	-0.939	66.547	4.799	4.799	0.000	0.000	0.000	0.000
488	A	525	ASP	-1	-0.888	-0.934	69.237	4.499	4.499	0.000	0.000	0.000	0.000
489	A	526	SER	0	-0.137	-0.082	71.428	-0.091	-0.091	0.000	0.000	0.000	0.000
490	A	527	PHE	0	0.025	-0.006	73.424	0.037	0.037	0.000	0.000	0.000	0.000
491	A	528	ASN	0	-0.056	-0.029	73.252	-0.012	-0.012	0.000	0.000	0.000	0.000
492	A	529	SER	0	0.031	0.006	76.475	-0.026	-0.026	0.000	0.000	0.000	0.000
493	A	530	ASP	-1	-0.806	-0.894	78.675	3.781	3.781	0.000	0.000	0.000	0.000
494	A	531	ILE	0	0.005	0.015	78.715	-0.022	-0.022	0.000	0.000	0.000	0.000
495	A	532	LEU	0	0.034	0.032	73.714	-0.015	-0.015	0.000	0.000	0.000	0.000
496	A	533	LEU	0	-0.020	0.019	77.944	0.008	0.008	0.000	0.000	0.000	0.000
497	A	534	ALA	0	0.001	-0.015	80.452	-0.020	-0.020	0.000	0.000	0.000	0.000
498	A	535	ASP	-1	-0.786	-0.873	78.464	3.960	3.960	0.000	0.000	0.000	0.000
499	A	536	THR	0	-0.041	-0.025	77.076	0.023	0.023	0.000	0.000	0.000	0.000
500	A	537	GLY	0	0.024	0.020	78.945	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	538	TYR	0	-0.095	-0.065	81.739	-0.051	-0.051	0.000	0.000	0.000	0.000
502	A	539	GLY	0	0.032	0.014	78.561	0.004	0.004	0.000	0.000	0.000	0.000
503	A	540	GLN	0	-0.019	-0.019	76.563	0.089	0.089	0.000	0.000	0.000	0.000
504	A	541	GLY	0	0.005	-0.010	74.843	0.009	0.009	0.000	0.000	0.000	0.000
505	A	542	GLU	-1	-0.832	-0.909	69.901	4.558	4.558	0.000	0.000	0.000	0.000
506	A	543	LEU	0	-0.029	0.018	70.719	0.048	0.048	0.000	0.000	0.000	0.000
507	A	544	LEU	0	-0.031	-0.005	66.232	0.025	0.025	0.000	0.000	0.000	0.000
508	A	545	ILE	0	0.002	-0.008	70.130	0.013	0.013	0.000	0.000	0.000	0.000
509	A	546	ASN	0	0.012	0.015	66.760	-0.095	-0.095	0.000	0.000	0.000	0.000
510	A	547	PRO	0	0.040	0.012	70.001	-0.058	-0.058	0.000	0.000	0.000	0.000
511	A	548	ILE	0	0.022	0.015	68.442	-0.071	-0.071	0.000	0.000	0.000	0.000
512	A	549	GLN	0	0.002	-0.016	67.527	-0.083	-0.083	0.000	0.000	0.000	0.000
513	A	550	GLN	0	-0.015	-0.003	72.760	-0.114	-0.114	0.000	0.000	0.000	0.000
514	A	551	ALA	0	0.013	0.005	75.558	-0.065	-0.065	0.000	0.000	0.000	0.000
515	A	552	ALA	0	-0.001	0.000	74.524	-0.052	-0.052	0.000	0.000	0.000	0.000
516	A	553	MET	0	-0.056	-0.006	73.986	-0.071	-0.071	0.000	0.000	0.000	0.000
517	A	554	TYR	0	0.018	-0.012	78.220	-0.061	-0.061	0.000	0.000	0.000	0.000
518	A	555	SER	0	0.018	-0.009	79.786	-0.071	-0.071	0.000	0.000	0.000	0.000
519	A	556	VAL	0	0.019	0.022	81.904	-0.048	-0.048	0.000	0.000	0.000	0.000
520	A	557	PHE	0	-0.005	-0.017	84.363	-0.053	-0.053	0.000	0.000	0.000	0.000
521	A	558	ALA	0	-0.038	-0.012	85.002	-0.048	-0.048	0.000	0.000	0.000	0.000
522	A	559	ASN	0	-0.059	-0.056	83.060	-0.032	-0.032	0.000	0.000	0.000	0.000
523	A	560	ASN	0	-0.060	-0.044	86.734	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	561	GLY	0	0.075	0.047	86.789	-0.026	-0.026	0.000	0.000	0.000	0.000
525	A	562	THR	0	-0.057	-0.028	82.751	0.040	0.040	0.000	0.000	0.000	0.000
526	A	563	LEU	0	-0.012	0.008	76.618	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	564	VAL	0	-0.002	-0.014	78.473	0.010	0.010	0.000	0.000	0.000	0.000
528	A	565	TYR	0	-0.067	-0.075	72.756	0.005	0.005	0.000	0.000	0.000	0.000
529	A	566	PRO	0	-0.020	-0.016	72.418	-0.015	-0.015	0.000	0.000	0.000	0.000
530	A	567	LYS	1	0.852	0.947	71.570	-4.054	-4.054	0.000	0.000	0.000	0.000
531	A	568	LEU	0	0.037	0.004	66.739	-0.023	-0.023	0.000	0.000	0.000	0.000
532	A	569	ILE	0	0.003	0.006	66.426	0.018	0.018	0.000	0.000	0.000	0.000
533	A	570	ALA	0	-0.006	-0.011	70.385	-0.044	-0.044	0.000	0.000	0.000	0.000
534	A	571	ASP	-1	-0.954	-0.970	70.401	4.403	4.403	0.000	0.000	0.000	0.000
535	A	572	LYS	1	0.825	0.912	67.781	-4.577	-4.577	0.000	0.000	0.000	0.000
536	A	573	GLU	-1	-0.926	-0.975	72.692	4.091	4.091	0.000	0.000	0.000	0.000
537	A	574	THR	0	-0.059	-0.045	74.714	0.033	0.033	0.000	0.000	0.000	0.000
538	A	575	LYS	1	0.916	0.993	71.293	-4.389	-4.389	0.000	0.000	0.000	0.000
539	A	576	ASP	-1	-0.827	-0.903	76.256	3.871	3.871	0.000	0.000	0.000	0.000
540	A	577	LYS	1	0.845	0.911	74.929	-4.139	-4.139	0.000	0.000	0.000	0.000
541	A	578	LYS	1	0.839	0.889	79.535	-3.852	-3.852	0.000	0.000	0.000	0.000
542	A	579	ASN	0	-0.035	-0.022	82.940	0.016	0.016	0.000	0.000	0.000	0.000
543	A	580	VAL	0	0.027	0.037	79.927	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	581	ILE	0	-0.030	-0.002	82.902	0.009	0.009	0.000	0.000	0.000	0.000
545	A	582	GLY	0	0.019	0.004	86.133	-0.008	-0.008	0.000	0.000	0.000	0.000
546	A	583	GLU	-1	-0.863	-0.929	89.745	3.395	3.395	0.000	0.000	0.000	0.000
547	A	584	THR	0	0.003	-0.006	92.060	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	585	ALA	0	0.029	0.043	89.816	-0.022	-0.022	0.000	0.000	0.000	0.000
549	A	586	VAL	0	0.003	0.005	88.311	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	587	GLN	0	-0.079	-0.057	90.951	-0.042	-0.042	0.000	0.000	0.000	0.000
551	A	588	THR	0	-0.040	-0.020	94.198	-0.045	-0.045	0.000	0.000	0.000	0.000
552	A	589	ILE	0	0.017	0.013	89.191	-0.015	-0.015	0.000	0.000	0.000	0.000
553	A	590	VAL	0	-0.010	-0.005	90.259	0.004	0.004	0.000	0.000	0.000	0.000
554	A	591	PRO	0	-0.033	-0.027	92.570	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	592	ASP	-1	-0.761	-0.880	93.900	3.305	3.305	0.000	0.000	0.000	0.000
556	A	593	LEU	0	-0.034	-0.026	87.978	0.011	0.011	0.000	0.000	0.000	0.000
557	A	594	ARG	1	0.826	0.890	91.908	-3.299	-3.299	0.000	0.000	0.000	0.000
558	A	595	GLU	-1	-0.835	-0.881	94.493	3.208	3.208	0.000	0.000	0.000	0.000
559	A	596	VAL	0	-0.020	-0.007	89.744	-0.012	-0.012	0.000	0.000	0.000	0.000
560	A	597	VAL	0	-0.044	-0.016	91.235	0.020	0.020	0.000	0.000	0.000	0.000
561	A	598	GLN	0	-0.004	-0.022	93.871	-0.046	-0.046	0.000	0.000	0.000	0.000
562	A	599	ASP	-1	-0.808	-0.889	97.364	3.173	3.173	0.000	0.000	0.000	0.000
563	A	600	VAL	0	-0.015	-0.011	97.107	0.030	0.030	0.000	0.000	0.000	0.000
564	A	601	ASN	0	-0.101	-0.058	97.228	0.023	0.023	0.000	0.000	0.000	0.000
565	A	602	GLY	0	-0.007	0.017	94.092	0.028	0.028	0.000	0.000	0.000	0.000
566	A	603	THR	0	-0.008	-0.026	88.603	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	604	ALA	0	-0.004	0.002	88.871	0.054	0.054	0.000	0.000	0.000	0.000
568	A	605	HIS	0	-0.014	0.013	90.311	-0.019	-0.019	0.000	0.000	0.000	0.000
569	A	606	SER	0	-0.005	0.000	90.046	-0.021	-0.021	0.000	0.000	0.000	0.000
570	A	607	LEU	0	-0.020	-0.014	87.388	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	608	SER	0	-0.013	-0.011	91.604	-0.016	-0.016	0.000	0.000	0.000	0.000
572	A	609	ALA	0	-0.024	-0.014	94.535	-0.025	-0.025	0.000	0.000	0.000	0.000
573	A	610	LEU	0	-0.049	-0.015	89.322	-0.004	-0.004	0.000	0.000	0.000	0.000
574	A	611	GLY	0	-0.027	-0.005	93.652	0.000	0.000	0.000	0.000	0.000	0.000
575	A	612	ILE	0	-0.048	-0.019	89.964	-0.013	-0.013	0.000	0.000	0.000	0.000
576	A	613	PRO	0	-0.025	-0.012	93.606	0.001	0.001	0.000	0.000	0.000	0.000
577	A	614	LEU	0	-0.010	-0.011	88.808	0.044	0.044	0.000	0.000	0.000	0.000
578	A	615	ALA	0	-0.014	-0.004	90.193	-0.045	-0.045	0.000	0.000	0.000	0.000
579	A	616	ALA	0	-0.020	-0.022	87.332	0.047	0.047	0.000	0.000	0.000	0.000
580	A	617	LYS	1	0.857	0.947	85.351	-3.677	-3.677	0.000	0.000	0.000	0.000
581	A	618	THR	0	0.005	0.010	84.359	0.047	0.047	0.000	0.000	0.000	0.000
582	A	619	GLY	0	0.010	0.009	83.027	-0.034	-0.034	0.000	0.000	0.000	0.000
583	A	620	THR	0	-0.027	-0.007	80.406	0.020	0.020	0.000	0.000	0.000	0.000
584	A	621	ALA	0	0.046	0.020	76.111	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	622	GLU	-1	-0.826	-0.882	77.161	4.115	4.115	0.000	0.000	0.000	0.000
586	A	623	ILE	0	-0.023	0.007	70.644	0.007	0.007	0.000	0.000	0.000	0.000
587	A	624	LYS	1	0.844	0.887	72.152	-4.133	-4.133	0.000	0.000	0.000	0.000
588	A	625	GLU	-1	-0.746	-0.860	68.428	4.705	4.705	0.000	0.000	0.000	0.000
589	A	626	LYS	1	0.830	0.916	66.177	-4.678	-4.678	0.000	0.000	0.000	0.000
590	A	627	GLN	0	-0.019	-0.011	65.070	0.139	0.139	0.000	0.000	0.000	0.000
591	A	628	ASP	-1	-0.820	-0.894	67.982	4.493	4.493	0.000	0.000	0.000	0.000
592	A	629	GLU	-1	-0.940	-0.976	70.591	4.420	4.420	0.000	0.000	0.000	0.000
593	A	630	LYS	1	0.826	0.915	73.288	-4.250	-4.250	0.000	0.000	0.000	0.000
594	A	631	GLY	0	0.016	0.011	74.340	0.054	0.054	0.000	0.000	0.000	0.000
595	A	632	LYS	1	0.800	0.886	69.329	-4.556	-4.556	0.000	0.000	0.000	0.000
596	A	633	GLU	-1	-0.813	-0.910	75.002	3.907	3.907	0.000	0.000	0.000	0.000
597	A	634	ASN	0	0.008	-0.003	72.215	0.033	0.033	0.000	0.000	0.000	0.000
598	A	635	SER	0	0.002	-0.008	76.563	-0.061	-0.061	0.000	0.000	0.000	0.000
599	A	636	PHE	0	0.022	-0.004	75.336	0.035	0.035	0.000	0.000	0.000	0.000
600	A	637	LEU	0	-0.008	-0.013	80.138	-0.064	-0.064	0.000	0.000	0.000	0.000
601	A	638	PHE	0	0.020	0.014	81.139	0.045	0.045	0.000	0.000	0.000	0.000
602	A	639	ALA	0	0.017	-0.006	82.806	-0.055	-0.055	0.000	0.000	0.000	0.000
603	A	640	PHE	0	0.020	0.006	84.254	0.044	0.044	0.000	0.000	0.000	0.000
604	A	641	ASN	0	0.062	0.042	86.700	-0.059	-0.059	0.000	0.000	0.000	0.000
605	A	642	PRO	0	-0.001	0.001	89.899	0.014	0.014	0.000	0.000	0.000	0.000
606	A	643	ASP	-1	-0.808	-0.872	91.908	3.290	3.290	0.000	0.000	0.000	0.000
607	A	644	ASN	0	-0.019	-0.011	90.207	0.018	0.018	0.000	0.000	0.000	0.000
608	A	645	GLN	0	-0.027	-0.009	87.815	0.038	0.038	0.000	0.000	0.000	0.000
609	A	646	GLY	0	0.019	0.017	86.639	0.038	0.038	0.000	0.000	0.000	0.000
610	A	647	TYR	0	0.006	-0.003	83.493	0.059	0.059	0.000	0.000	0.000	0.000
611	A	648	MET	0	-0.037	-0.015	81.188	-0.033	-0.033	0.000	0.000	0.000	0.000
612	A	649	MET	0	-0.024	0.000	79.733	0.037	0.037	0.000	0.000	0.000	0.000
613	A	650	VAL	0	0.000	0.000	76.976	-0.048	-0.048	0.000	0.000	0.000	0.000
614	A	651	SER	0	-0.042	-0.020	77.056	0.047	0.047	0.000	0.000	0.000	0.000
615	A	652	MET	0	-0.005	0.015	71.411	-0.044	-0.044	0.000	0.000	0.000	0.000
616	A	653	LEU	0	-0.008	0.019	74.757	0.051	0.051	0.000	0.000	0.000	0.000
617	A	654	GLU	-1	-0.794	-0.875	68.701	4.564	4.564	0.000	0.000	0.000	0.000
618	A	655	ASN	0	-0.016	-0.022	72.038	0.032	0.032	0.000	0.000	0.000	0.000
619	A	656	LYS	1	0.758	0.903	74.074	-3.884	-3.884	0.000	0.000	0.000	0.000
620	A	657	GLU	-1	-0.781	-0.882	75.360	4.189	4.189	0.000	0.000	0.000	0.000
621	A	658	ASP	-1	-0.915	-0.974	79.146	3.831	3.831	0.000	0.000	0.000	0.000
622	A	659	ASP	-1	-0.894	-0.933	82.843	3.676	3.676	0.000	0.000	0.000	0.000
623	A	660	ASP	-1	-0.744	-0.827	79.687	3.919	3.919	0.000	0.000	0.000	0.000
624	A	661	SER	0	-0.017	-0.033	81.544	-0.023	-0.023	0.000	0.000	0.000	0.000
625	A	662	ALA	0	0.054	0.028	79.692	-0.003	-0.003	0.000	0.000	0.000	0.000
626	A	663	THR	0	0.007	-0.015	81.281	0.001	0.001	0.000	0.000	0.000	0.000
627	A	664	LYS	1	0.759	0.874	84.479	-3.691	-3.691	0.000	0.000	0.000	0.000
628	A	665	ARG	1	0.805	0.880	77.683	-4.022	-4.022	0.000	0.000	0.000	0.000
629	A	666	ALA	0	0.021	0.018	82.359	0.019	0.019	0.000	0.000	0.000	0.000
630	A	667	SER	0	0.001	-0.022	83.462	-0.010	-0.010	0.000	0.000	0.000	0.000
631	A	668	GLU	-1	-0.838	-0.900	83.684	3.660	3.660	0.000	0.000	0.000	0.000
632	A	669	LEU	0	-0.015	-0.009	79.221	0.002	0.002	0.000	0.000	0.000	0.000
633	A	670	LEU	0	0.029	0.005	82.996	-0.007	-0.007	0.000	0.000	0.000	0.000
634	A	671	GLN	0	-0.012	-0.004	85.965	-0.012	-0.012	0.000	0.000	0.000	0.000
635	A	672	TYR	0	-0.081	-0.064	81.185	-0.041	-0.041	0.000	0.000	0.000	0.000
636	A	673	LEU	0	0.002	-0.009	80.884	-0.003	-0.003	0.000	0.000	0.000	0.000
637	A	674	ASN	0	0.047	0.014	84.969	-0.020	-0.020	0.000	0.000	0.000	0.000
638	A	675	GLN	0	-0.075	-0.033	88.389	-0.074	-0.074	0.000	0.000	0.000	0.000
639	A	676	ASN	0	-0.032	-0.012	85.039	-0.055	-0.055	0.000	0.000	0.000	0.000
640	A	677	TYR	0	-0.035	-0.036	80.724	0.022	0.022	0.000	0.000	0.000	0.000
641	A	678	GLN	0	-0.052	-0.023	86.026	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)