FMO DATABASE

FMODB ID: R86Q8

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-12750227.922132
FMO2-HF: Nuclear repulsion	12506343.82286
FMO2-HF: Total energy	-243884.099273
FMO2-MP2: Total energy	-244599.688634

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.
124.904	127.116	-0.032	-1.027	-1.153	0.004

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 : -0.973 / q_NPA : -0.992

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	0.003	-0.012	3.808	-4.613	-2.401	-0.032	-1.027	-1.153	0.004
4	A	41	ALA	0	0.013	0.008	6.661	-1.588	-1.588	0.000	0.000	0.000	0.000
5	A	42	VAL	0	-0.002	0.004	9.269	-1.392	-1.392	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.880	-0.918	10.268	18.527	18.527	0.000	0.000	0.000	0.000
7	A	44	ALA	0	-0.011	-0.017	12.025	-1.308	-1.308	0.000	0.000	0.000	0.000
8	A	45	GLY	0	0.006	0.005	13.533	-1.130	-1.130	0.000	0.000	0.000	0.000
9	A	46	GLU	-1	-0.930	-0.986	14.208	16.613	16.613	0.000	0.000	0.000	0.000
10	A	47	LYS	1	1.004	1.010	16.350	-15.641	-15.641	0.000	0.000	0.000	0.000
11	A	48	THR	0	0.002	-0.003	18.003	-0.860	-0.860	0.000	0.000	0.000	0.000
12	A	49	VAL	0	0.010	0.001	19.943	-0.737	-0.737	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.922	-0.964	19.810	13.009	13.009	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.066	-0.042	20.833	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	52	PHE	0	-0.013	-0.018	24.037	-0.470	-0.470	0.000	0.000	0.000	0.000
16	A	53	VAL	0	0.033	0.014	25.686	-0.462	-0.462	0.000	0.000	0.000	0.000
17	A	54	GLN	0	-0.032	-0.014	26.253	-0.207	-0.207	0.000	0.000	0.000	0.000
18	A	55	ALA	0	-0.041	-0.013	28.381	-0.336	-0.336	0.000	0.000	0.000	0.000
19	A	56	LEU	0	0.006	0.004	30.218	-0.349	-0.349	0.000	0.000	0.000	0.000
20	A	57	ASN	0	-0.048	-0.006	31.027	-0.517	-0.517	0.000	0.000	0.000	0.000
21	A	58	LYS	1	0.915	0.952	32.719	-9.110	-9.110	0.000	0.000	0.000	0.000
22	A	59	GLY	0	0.044	0.042	34.806	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	60	ASP	-1	-0.900	-0.943	32.681	8.811	8.811	0.000	0.000	0.000	0.000
24	A	61	TYR	0	0.031	-0.022	32.784	0.387	0.387	0.000	0.000	0.000	0.000
25	A	62	ASN	0	-0.026	-0.025	33.317	0.101	0.101	0.000	0.000	0.000	0.000
26	A	63	LYS	1	0.976	1.012	27.020	-10.288	-10.288	0.000	0.000	0.000	0.000
27	A	64	ALA	0	-0.001	-0.014	28.614	0.388	0.388	0.000	0.000	0.000	0.000
28	A	65	ALA	0	-0.009	-0.010	28.601	0.283	0.283	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.871	-0.898	28.526	10.012	10.012	0.000	0.000	0.000	0.000
30	A	67	MET	0	-0.106	-0.024	24.318	0.449	0.449	0.000	0.000	0.000	0.000
31	A	68	THR	0	-0.067	-0.050	24.288	0.385	0.385	0.000	0.000	0.000	0.000
32	A	69	SER	0	-0.005	-0.008	23.397	0.078	0.078	0.000	0.000	0.000	0.000
33	A	70	LYS	1	0.983	0.996	25.458	-10.594	-10.594	0.000	0.000	0.000	0.000
34	A	71	LYS	1	0.908	0.967	28.026	-8.294	-8.294	0.000	0.000	0.000	0.000
35	A	72	ALA	0	-0.055	-0.040	27.994	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	73	ALA	0	-0.001	0.004	29.218	0.090	0.090	0.000	0.000	0.000	0.000
37	A	74	ASN	0	-0.025	-0.007	24.586	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	75	LYS	1	0.938	0.974	22.893	-11.911	-11.911	0.000	0.000	0.000	0.000
39	A	76	SER	0	0.044	0.008	26.060	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	77	ALA	0	-0.017	-0.011	28.817	-0.137	-0.137	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.073	-0.041	32.213	-0.320	-0.320	0.000	0.000	0.000	0.000
42	A	79	SER	0	-0.067	-0.052	32.514	0.256	0.256	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.827	-0.939	30.784	9.573	9.573	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.966	0.990	33.191	-7.463	-7.463	0.000	0.000	0.000	0.000
45	A	82	GLU	-1	-0.825	-0.890	36.518	7.993	7.993	0.000	0.000	0.000	0.000
46	A	83	ILE	0	-0.009	-0.003	30.771	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	84	LEU	0	0.012	0.009	34.825	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	85	ASP	-1	-0.879	-0.957	36.074	7.397	7.397	0.000	0.000	0.000	0.000
49	A	86	LYS	1	0.894	0.958	36.730	-7.911	-7.911	0.000	0.000	0.000	0.000
50	A	87	TYR	0	-0.004	-0.029	31.480	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	88	GLN	0	0.053	0.026	37.186	0.042	0.042	0.000	0.000	0.000	0.000
52	A	89	ASN	0	-0.041	-0.037	40.080	-0.233	-0.233	0.000	0.000	0.000	0.000
53	A	90	ILE	0	-0.026	-0.005	38.884	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	91	TYR	0	-0.024	-0.061	33.650	0.009	0.009	0.000	0.000	0.000	0.000
55	A	92	GLY	0	-0.011	0.010	39.333	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	93	ALA	0	0.004	0.012	41.775	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	94	ALA	0	-0.024	-0.015	41.800	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	95	ASP	-1	-0.858	-0.934	42.302	6.984	6.984	0.000	0.000	0.000	0.000
59	A	96	VAL	0	-0.016	0.002	36.334	0.016	0.016	0.000	0.000	0.000	0.000
60	A	97	LYS	1	0.941	0.980	37.216	-7.118	-7.118	0.000	0.000	0.000	0.000
61	A	98	GLY	0	0.029	0.006	34.952	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	99	LEU	0	-0.016	-0.004	30.634	0.041	0.041	0.000	0.000	0.000	0.000
63	A	100	GLN	0	-0.070	-0.043	29.787	0.252	0.252	0.000	0.000	0.000	0.000
64	A	101	ILE	0	0.025	0.006	23.540	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	102	SER	0	0.016	0.008	25.396	0.051	0.051	0.000	0.000	0.000	0.000
66	A	103	ASN	0	-0.062	-0.051	23.102	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	104	LEU	0	0.037	0.026	18.989	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	105	LYS	1	0.949	0.991	17.956	-13.040	-13.040	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.025	0.007	14.437	-0.532	-0.532	0.000	0.000	0.000	0.000
70	A	107	ASP	-1	-0.884	-0.916	13.602	18.178	18.178	0.000	0.000	0.000	0.000
71	A	108	LYS	1	0.922	0.963	8.841	-24.484	-24.484	0.000	0.000	0.000	0.000
72	A	109	LYS	1	0.891	0.957	13.148	-13.860	-13.860	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.910	-0.967	13.667	16.351	16.351	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.903	-0.960	11.286	22.409	22.409	0.000	0.000	0.000	0.000
75	A	112	SER	0	-0.022	-0.027	12.579	0.939	0.939	0.000	0.000	0.000	0.000
76	A	113	THR	0	0.013	0.032	15.063	-1.127	-1.127	0.000	0.000	0.000	0.000
77	A	114	TYR	0	0.011	-0.006	10.374	1.375	1.375	0.000	0.000	0.000	0.000
78	A	115	SER	0	-0.103	-0.055	15.917	-1.114	-1.114	0.000	0.000	0.000	0.000
79	A	116	PHE	0	0.066	0.020	17.589	0.607	0.607	0.000	0.000	0.000	0.000
80	A	117	SER	0	-0.053	-0.033	20.061	-0.678	-0.678	0.000	0.000	0.000	0.000
81	A	118	TYR	0	0.041	0.022	22.246	0.531	0.531	0.000	0.000	0.000	0.000
82	A	119	LYS	1	0.891	0.950	24.896	-10.485	-10.485	0.000	0.000	0.000	0.000
83	A	120	ALA	0	0.030	0.008	28.068	0.253	0.253	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.967	1.003	30.643	-8.583	-8.583	0.000	0.000	0.000	0.000
85	A	122	MET	0	0.001	0.008	33.521	0.172	0.172	0.000	0.000	0.000	0.000
86	A	123	ASN	0	0.001	-0.007	36.076	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.014	0.004	39.592	0.033	0.033	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.013	0.023	42.224	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.024	-0.015	45.026	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.028	0.023	44.505	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	128	GLU	-1	-0.883	-0.955	38.453	7.792	7.792	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.020	-0.009	37.734	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	130	LYS	1	0.940	0.972	35.922	-7.408	-7.408	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.949	-0.976	33.824	8.157	8.157	0.000	0.000	0.000	0.000
95	A	132	LEU	0	0.010	0.026	32.839	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	133	SER	0	-0.044	-0.043	28.753	0.397	0.397	0.000	0.000	0.000	0.000
97	A	134	TYR	0	0.022	0.006	27.560	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.922	0.944	24.704	-9.635	-9.635	0.000	0.000	0.000	0.000
99	A	136	GLY	0	0.017	0.010	23.462	-0.441	-0.441	0.000	0.000	0.000	0.000
100	A	137	THR	0	-0.048	-0.021	20.522	0.472	0.472	0.000	0.000	0.000	0.000
101	A	138	LEU	0	0.017	0.015	17.116	-0.423	-0.423	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.898	-0.945	18.679	14.445	14.445	0.000	0.000	0.000	0.000
103	A	140	ARG	1	0.873	0.941	12.015	-21.347	-21.347	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.001	-0.019	16.471	0.585	0.585	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.903	-0.941	16.943	15.131	15.131	0.000	0.000	0.000	0.000
106	A	143	GLY	0	-0.069	-0.028	14.206	-0.340	-0.340	0.000	0.000	0.000	0.000
107	A	144	GLN	0	-0.006	-0.002	15.206	0.524	0.524	0.000	0.000	0.000	0.000
108	A	145	THR	0	-0.017	-0.024	15.605	0.911	0.911	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.002	0.005	17.950	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	147	ILE	0	0.033	0.003	20.877	0.400	0.400	0.000	0.000	0.000	0.000
111	A	148	ASN	0	-0.023	0.020	21.576	-0.530	-0.530	0.000	0.000	0.000	0.000
112	A	149	TRP	0	0.045	0.018	24.963	-0.202	-0.202	0.000	0.000	0.000	0.000
113	A	150	GLN	0	0.010	-0.011	28.109	-0.493	-0.493	0.000	0.000	0.000	0.000
114	A	151	PRO	0	0.043	0.016	30.610	0.065	0.065	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.013	0.007	29.316	0.030	0.030	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.013	-0.006	26.367	0.158	0.158	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.024	0.051	30.567	0.013	0.013	0.000	0.000	0.000	0.000
118	A	155	PHE	0	0.064	0.024	34.138	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	156	PRO	0	0.030	0.020	32.301	0.046	0.046	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.974	-0.998	33.357	7.894	7.894	0.000	0.000	0.000	0.000
121	A	158	MET	0	-0.042	0.009	35.318	-0.152	-0.152	0.000	0.000	0.000	0.000
122	A	159	GLU	-1	-0.980	-0.999	34.780	8.348	8.348	0.000	0.000	0.000	0.000
123	A	160	GLY	0	0.006	-0.003	36.013	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	161	ASN	0	-0.082	-0.056	37.863	0.121	0.121	0.000	0.000	0.000	0.000
125	A	162	ASP	-1	-0.766	-0.881	39.370	7.315	7.315	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.795	0.897	40.937	-6.506	-6.506	0.000	0.000	0.000	0.000
127	A	164	VAL	0	0.027	0.012	40.461	0.057	0.057	0.000	0.000	0.000	0.000
128	A	165	SER	0	-0.078	-0.018	43.605	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.055	0.013	45.397	0.091	0.091	0.000	0.000	0.000	0.000
130	A	167	THR	0	-0.046	-0.010	47.927	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	168	THR	0	0.037	0.016	49.709	0.065	0.065	0.000	0.000	0.000	0.000
132	A	169	GLN	0	-0.025	-0.015	52.348	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.924	-0.969	53.232	5.774	5.774	0.000	0.000	0.000	0.000
134	A	171	ALA	0	0.015	0.015	55.498	-0.104	-0.104	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.033	-0.012	57.241	0.034	0.034	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.790	0.883	55.237	-5.422	-5.422	0.000	0.000	0.000	0.000
137	A	174	GLY	0	0.024	0.025	59.471	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	175	ASN	0	0.006	-0.002	62.355	0.087	0.087	0.000	0.000	0.000	0.000
139	A	176	ILE	0	0.026	0.023	62.085	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.004	0.000	66.157	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	178	ASP	-1	-0.733	-0.887	69.955	4.182	4.182	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.834	0.912	72.795	-4.024	-4.024	0.000	0.000	0.000	0.000
143	A	180	ASN	0	-0.100	-0.064	75.647	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.056	-0.028	73.828	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	182	GLU	-1	-0.940	-0.955	73.557	4.126	4.126	0.000	0.000	0.000	0.000
146	A	183	PRO	0	-0.012	0.003	69.312	0.054	0.054	0.000	0.000	0.000	0.000
147	A	184	LEU	0	-0.024	-0.026	67.896	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	185	ALA	0	0.002	-0.003	62.907	0.054	0.054	0.000	0.000	0.000	0.000
149	A	186	THR	0	-0.015	-0.001	64.655	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	187	THR	0	0.010	-0.001	62.045	0.089	0.089	0.000	0.000	0.000	0.000
151	A	188	GLY	0	-0.020	-0.010	63.637	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	189	LYS	1	0.841	0.927	63.928	-4.681	-4.681	0.000	0.000	0.000	0.000
153	A	190	LEU	0	0.024	0.009	60.247	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	191	LYS	1	0.888	0.955	63.388	-4.612	-4.612	0.000	0.000	0.000	0.000
155	A	192	GLN	0	0.048	0.028	56.343	0.023	0.023	0.000	0.000	0.000	0.000
156	A	193	LEU	0	0.014	0.003	58.549	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	194	GLY	0	0.033	-0.004	57.370	0.113	0.113	0.000	0.000	0.000	0.000
158	A	195	VAL	0	-0.016	-0.006	55.395	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	196	VAL	0	0.009	0.021	57.052	0.052	0.052	0.000	0.000	0.000	0.000
160	A	197	PRO	0	0.008	-0.002	53.795	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.035	-0.059	56.241	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	199	LYS	1	0.856	0.928	58.570	-5.030	-5.030	0.000	0.000	0.000	0.000
163	A	200	LEU	0	0.032	0.018	55.597	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	201	GLY	0	0.053	0.054	59.538	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	202	ASP	-1	-0.931	-0.968	57.098	5.516	5.516	0.000	0.000	0.000	0.000
166	A	203	GLY	0	-0.044	-0.045	55.088	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	204	GLY	0	0.016	-0.002	56.170	0.030	0.030	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.878	-0.934	58.111	5.023	5.023	0.000	0.000	0.000	0.000
169	A	206	LYS	1	0.974	1.014	52.966	-5.845	-5.845	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.034	-0.022	54.664	0.065	0.065	0.000	0.000	0.000	0.000
171	A	208	ALA	0	-0.028	-0.024	56.335	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	ASN	0	-0.002	-0.024	59.682	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.007	0.001	53.374	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.846	0.930	54.438	-5.720	-5.720	0.000	0.000	0.000	0.000
175	A	212	ALA	0	0.015	0.005	58.211	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	213	ILE	0	-0.020	-0.003	58.064	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	214	ALA	0	0.008	0.000	55.978	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	215	SER	0	-0.042	-0.015	57.741	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	216	SER	0	-0.021	-0.020	60.848	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	217	PHE	0	-0.043	-0.020	59.398	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	218	ASP	-1	-0.880	-0.913	58.187	5.251	5.251	0.000	0.000	0.000	0.000
182	A	219	LEU	0	-0.032	-0.016	53.557	0.095	0.095	0.000	0.000	0.000	0.000
183	A	220	THR	0	-0.013	-0.002	50.196	0.036	0.036	0.000	0.000	0.000	0.000
184	A	221	GLU	-1	-0.804	-0.934	51.445	5.873	5.873	0.000	0.000	0.000	0.000
185	A	222	ASP	-1	-0.893	-0.940	46.220	6.659	6.659	0.000	0.000	0.000	0.000
186	A	223	ALA	0	-0.013	-0.001	47.797	0.058	0.058	0.000	0.000	0.000	0.000
187	A	224	ILE	0	0.018	0.003	49.068	0.029	0.029	0.000	0.000	0.000	0.000
188	A	225	ASN	0	0.011	-0.024	48.200	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	226	GLN	0	-0.019	-0.014	43.608	0.095	0.095	0.000	0.000	0.000	0.000
190	A	227	ALA	0	-0.020	0.015	46.417	0.077	0.077	0.000	0.000	0.000	0.000
191	A	228	ILE	0	-0.047	-0.022	48.891	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	229	SER	0	-0.085	-0.050	44.960	0.049	0.049	0.000	0.000	0.000	0.000
193	A	230	GLN	0	-0.018	0.002	43.906	0.207	0.207	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.000	-0.013	42.972	-0.154	-0.154	0.000	0.000	0.000	0.000
195	A	232	TRP	0	-0.011	-0.001	45.466	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	233	VAL	0	-0.036	0.007	48.357	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	234	GLN	0	0.053	0.027	50.372	0.121	0.121	0.000	0.000	0.000	0.000
198	A	235	PRO	0	-0.036	-0.033	53.057	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	236	ASP	-1	-0.850	-0.890	55.594	5.182	5.182	0.000	0.000	0.000	0.000
200	A	237	TYR	0	-0.050	-0.023	53.678	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	238	PHE	0	-0.013	0.005	56.909	0.013	0.013	0.000	0.000	0.000	0.000
202	A	239	VAL	0	-0.002	-0.005	52.043	0.073	0.073	0.000	0.000	0.000	0.000
203	A	240	PRO	0	-0.027	-0.005	53.069	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	241	LEU	0	-0.031	-0.022	52.963	0.116	0.116	0.000	0.000	0.000	0.000
205	A	242	LYS	1	0.937	0.971	54.416	-5.180	-5.180	0.000	0.000	0.000	0.000
206	A	243	ILE	0	0.007	0.019	56.898	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	244	ILE	0	-0.063	-0.040	59.550	0.000	0.000	0.000	0.000	0.000	0.000
208	A	245	ASP	-1	-0.865	-0.931	62.261	4.950	4.950	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.046	0.016	64.726	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	247	ALA	0	-0.059	-0.041	67.926	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	248	THR	0	0.013	0.006	66.529	0.060	0.060	0.000	0.000	0.000	0.000
212	A	249	PRO	0	0.003	0.013	65.341	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	250	GLU	-1	-0.964	-0.980	68.278	4.518	4.518	0.000	0.000	0.000	0.000
214	A	251	LEU	0	-0.002	-0.006	64.523	0.075	0.075	0.000	0.000	0.000	0.000
215	A	252	PRO	0	0.018	0.020	62.838	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	253	ALA	0	0.054	0.020	64.015	0.026	0.026	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.003	-0.009	60.904	0.080	0.080	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.026	-0.010	60.853	0.072	0.072	0.000	0.000	0.000	0.000
219	A	256	THR	0	-0.054	-0.029	61.549	-0.120	-0.120	0.000	0.000	0.000	0.000
220	A	257	ILE	0	0.045	0.011	62.096	0.075	0.075	0.000	0.000	0.000	0.000
221	A	258	GLN	0	-0.041	-0.016	60.739	-0.081	-0.081	0.000	0.000	0.000	0.000
222	A	259	GLU	-1	-0.917	-0.963	62.971	4.692	4.692	0.000	0.000	0.000	0.000
223	A	260	VAL	0	-0.051	-0.023	59.190	0.000	0.000	0.000	0.000	0.000	0.000
224	A	261	ASP	-1	-0.852	-0.923	60.719	4.876	4.876	0.000	0.000	0.000	0.000
225	A	262	GLY	0	0.014	0.001	59.183	0.109	0.109	0.000	0.000	0.000	0.000
226	A	263	ARG	1	0.772	0.873	58.700	-5.166	-5.166	0.000	0.000	0.000	0.000
227	A	264	TYR	0	0.003	0.001	60.579	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	265	TYR	0	0.015	-0.011	59.543	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.011	-0.005	65.525	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.029	-0.008	68.970	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	268	GLY	0	0.004	0.006	66.342	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	269	GLU	-1	-0.869	-0.964	65.964	4.611	4.611	0.000	0.000	0.000	0.000
233	A	270	ALA	0	0.014	0.035	66.979	0.006	0.006	0.000	0.000	0.000	0.000
234	A	271	ALA	0	-0.021	-0.014	67.885	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	272	ALA	0	0.017	0.020	63.039	0.045	0.045	0.000	0.000	0.000	0.000
236	A	273	GLN	0	-0.037	-0.013	62.433	0.041	0.041	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.012	0.013	62.636	0.047	0.047	0.000	0.000	0.000	0.000
238	A	275	ILE	0	-0.005	-0.014	62.666	0.053	0.053	0.000	0.000	0.000	0.000
239	A	276	GLY	0	0.003	0.016	59.538	0.070	0.070	0.000	0.000	0.000	0.000
240	A	277	TYR	0	-0.002	-0.009	53.768	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	278	VAL	0	0.002	0.006	54.828	0.078	0.078	0.000	0.000	0.000	0.000
242	A	279	GLY	0	0.028	0.001	51.647	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	280	ASP	-1	-0.860	-0.912	47.640	6.126	6.126	0.000	0.000	0.000	0.000
244	A	281	ILE	0	-0.040	-0.003	44.592	0.035	0.035	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.051	-0.021	42.187	0.107	0.107	0.000	0.000	0.000	0.000
246	A	283	ALA	0	0.014	-0.023	37.954	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.821	-0.894	39.595	7.533	7.533	0.000	0.000	0.000	0.000
248	A	285	ASP	-1	-0.847	-0.932	41.002	6.552	6.552	0.000	0.000	0.000	0.000
249	A	286	ILE	0	-0.027	-0.014	40.086	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.967	-0.974	37.068	7.954	7.954	0.000	0.000	0.000	0.000
251	A	288	LYS	1	0.860	0.928	39.875	-6.672	-6.672	0.000	0.000	0.000	0.000
252	A	289	ASN	0	-0.027	-0.018	43.023	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	290	PRO	0	0.058	0.041	41.270	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	291	GLU	-1	-0.950	-0.986	42.970	6.246	6.246	0.000	0.000	0.000	0.000
255	A	292	LEU	0	-0.091	-0.027	45.414	-0.139	-0.139	0.000	0.000	0.000	0.000
256	A	293	SER	0	0.029	0.015	44.981	0.165	0.165	0.000	0.000	0.000	0.000
257	A	294	SER	0	-0.073	-0.070	42.206	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	295	ASN	0	-0.016	0.003	43.967	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	296	GLY	0	0.073	0.028	46.834	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	297	LYS	1	0.856	0.918	49.816	-5.792	-5.792	0.000	0.000	0.000	0.000
261	A	298	ILE	0	-0.010	0.007	48.796	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	299	GLY	0	0.010	0.009	51.986	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	300	ARG	1	0.779	0.870	46.996	-6.193	-6.193	0.000	0.000	0.000	0.000
264	A	301	SER	0	0.027	0.001	53.538	0.019	0.019	0.000	0.000	0.000	0.000
265	A	302	GLY	0	0.076	0.045	56.582	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	303	LEU	0	0.001	-0.015	59.020	0.066	0.066	0.000	0.000	0.000	0.000
267	A	304	GLU	-1	-0.710	-0.810	57.652	5.241	5.241	0.000	0.000	0.000	0.000
268	A	305	MET	0	-0.057	-0.021	51.581	0.060	0.060	0.000	0.000	0.000	0.000
269	A	306	ALA	0	-0.035	-0.012	55.727	0.055	0.055	0.000	0.000	0.000	0.000
270	A	307	PHE	0	-0.013	-0.015	58.000	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	308	ASP	-1	-0.709	-0.835	53.111	5.745	5.745	0.000	0.000	0.000	0.000
272	A	309	LYS	1	0.952	0.968	51.360	-5.846	-5.846	0.000	0.000	0.000	0.000
273	A	310	ASP	-1	-0.908	-0.960	55.278	5.152	5.152	0.000	0.000	0.000	0.000
274	A	311	LEU	0	-0.052	-0.022	58.353	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	312	ARG	1	0.780	0.870	51.491	-5.907	-5.907	0.000	0.000	0.000	0.000
276	A	313	GLY	0	0.031	0.033	56.022	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	314	THR	0	-0.067	-0.046	52.137	0.110	0.110	0.000	0.000	0.000	0.000
278	A	315	THR	0	0.042	0.021	50.898	-0.133	-0.133	0.000	0.000	0.000	0.000
279	A	316	GLY	0	0.028	0.012	52.037	0.051	0.051	0.000	0.000	0.000	0.000
280	A	317	GLY	0	0.003	-0.008	51.310	0.026	0.026	0.000	0.000	0.000	0.000
281	A	318	LYS	1	0.860	0.929	48.628	-5.979	-5.979	0.000	0.000	0.000	0.000
282	A	319	LEU	0	0.042	0.043	41.517	0.008	0.008	0.000	0.000	0.000	0.000
283	A	320	SER	0	-0.016	-0.017	44.351	0.066	0.066	0.000	0.000	0.000	0.000
284	A	321	ILE	0	0.021	0.010	38.921	0.048	0.048	0.000	0.000	0.000	0.000
285	A	322	THR	0	0.032	0.017	43.087	-0.121	-0.121	0.000	0.000	0.000	0.000
286	A	323	ASP	-1	-0.790	-0.882	43.656	6.625	6.625	0.000	0.000	0.000	0.000
287	A	324	ALA	0	-0.042	-0.045	44.209	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.957	-0.986	45.539	6.166	6.166	0.000	0.000	0.000	0.000
289	A	326	GLY	0	-0.062	-0.027	47.848	-0.131	-0.131	0.000	0.000	0.000	0.000
290	A	327	VAL	0	-0.040	-0.010	48.686	-0.107	-0.107	0.000	0.000	0.000	0.000
291	A	328	GLU	-1	-0.894	-0.955	47.394	6.299	6.299	0.000	0.000	0.000	0.000
292	A	329	LYS	1	0.856	0.940	38.833	-7.577	-7.577	0.000	0.000	0.000	0.000
293	A	330	LYS	1	0.917	0.946	38.328	-7.568	-7.568	0.000	0.000	0.000	0.000
294	A	331	VAL	0	0.030	0.030	43.726	0.024	0.024	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.102	-0.049	39.349	0.103	0.103	0.000	0.000	0.000	0.000
296	A	333	ILE	0	0.015	0.004	42.384	0.068	0.068	0.000	0.000	0.000	0.000
297	A	334	GLU	-1	-0.952	-0.989	45.554	5.919	5.919	0.000	0.000	0.000	0.000
298	A	335	HIS	0	-0.011	0.026	46.962	-0.103	-0.103	0.000	0.000	0.000	0.000
299	A	336	GLU	-1	-0.919	-0.953	51.699	5.298	5.298	0.000	0.000	0.000	0.000
300	A	337	VAL	0	-0.027	-0.025	55.436	0.021	0.021	0.000	0.000	0.000	0.000
301	A	338	GLN	0	-0.066	-0.029	56.404	-0.135	-0.135	0.000	0.000	0.000	0.000
302	A	339	ASN	0	0.023	0.013	57.917	0.130	0.130	0.000	0.000	0.000	0.000
303	A	340	GLY	0	0.018	0.026	59.688	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.903	0.946	60.245	-5.062	-5.062	0.000	0.000	0.000	0.000
305	A	342	ASP	-1	-0.833	-0.928	63.132	4.701	4.701	0.000	0.000	0.000	0.000
306	A	343	ILE	0	-0.056	-0.021	63.093	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.916	0.968	66.331	-4.203	-4.203	0.000	0.000	0.000	0.000
308	A	345	LEU	0	-0.004	-0.004	66.786	0.001	0.001	0.000	0.000	0.000	0.000
309	A	346	THR	0	-0.018	-0.021	70.783	-0.039	-0.039	0.000	0.000	0.000	0.000
310	A	347	ILE	0	-0.002	0.009	70.395	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	348	ASP	-1	-0.761	-0.800	73.604	3.941	3.941	0.000	0.000	0.000	0.000
312	A	349	ALA	0	0.045	0.006	73.953	0.009	0.009	0.000	0.000	0.000	0.000
313	A	350	LYS	1	0.976	0.990	74.982	-3.860	-3.860	0.000	0.000	0.000	0.000
314	A	351	ALA	0	-0.014	0.001	77.600	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	352	GLN	0	-0.005	-0.019	70.333	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	353	LYS	1	0.855	0.909	74.369	-4.100	-4.100	0.000	0.000	0.000	0.000
317	A	354	THR	0	-0.039	-0.018	75.307	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	355	ALA	0	-0.031	-0.019	75.360	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	356	PHE	0	-0.003	0.000	69.378	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	357	ASP	-1	-0.823	-0.898	74.053	4.156	4.156	0.000	0.000	0.000	0.000
321	A	358	SER	0	-0.014	-0.005	76.348	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	359	LEU	0	-0.038	-0.018	73.078	-0.037	-0.037	0.000	0.000	0.000	0.000
323	A	360	GLY	0	-0.050	-0.024	75.460	0.016	0.016	0.000	0.000	0.000	0.000
324	A	361	GLY	0	-0.012	-0.003	71.955	0.000	0.000	0.000	0.000	0.000	0.000
325	A	362	LYS	1	0.953	0.989	71.377	-4.139	-4.139	0.000	0.000	0.000	0.000
326	A	363	ALA	0	0.073	0.047	69.677	0.025	0.025	0.000	0.000	0.000	0.000
327	A	364	GLY	0	0.036	0.013	70.455	-0.077	-0.077	0.000	0.000	0.000	0.000
328	A	365	SER	0	-0.049	-0.026	70.804	0.079	0.079	0.000	0.000	0.000	0.000
329	A	366	THR	0	0.024	0.007	72.462	-0.073	-0.073	0.000	0.000	0.000	0.000
330	A	367	VAL	0	0.005	0.030	72.506	0.051	0.051	0.000	0.000	0.000	0.000
331	A	368	ALA	0	0.000	-0.006	75.069	-0.063	-0.063	0.000	0.000	0.000	0.000
332	A	369	THR	0	-0.003	-0.006	76.301	0.032	0.032	0.000	0.000	0.000	0.000
333	A	370	THR	0	0.083	0.045	78.729	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	371	PRO	0	-0.033	-0.016	80.614	0.032	0.032	0.000	0.000	0.000	0.000
335	A	372	LYS	1	0.950	0.985	81.635	-3.586	-3.586	0.000	0.000	0.000	0.000
336	A	373	THR	0	-0.092	-0.071	79.359	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	374	GLY	0	0.030	0.023	76.811	0.045	0.045	0.000	0.000	0.000	0.000
338	A	375	ASP	-1	-0.849	-0.890	75.620	4.114	4.114	0.000	0.000	0.000	0.000
339	A	376	LEU	0	0.000	0.002	70.808	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	377	LEU	0	0.024	0.014	74.215	0.025	0.025	0.000	0.000	0.000	0.000
341	A	378	ALA	0	-0.017	-0.003	73.763	0.010	0.010	0.000	0.000	0.000	0.000
342	A	379	LEU	0	0.004	-0.012	68.648	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	380	ALA	0	0.023	0.027	69.776	0.059	0.059	0.000	0.000	0.000	0.000
344	A	381	SER	0	0.002	-0.006	66.364	-0.029	-0.029	0.000	0.000	0.000	0.000
345	A	382	SER	0	-0.020	0.008	68.588	0.025	0.025	0.000	0.000	0.000	0.000
346	A	383	PRO	0	0.069	0.028	66.096	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	384	SER	0	-0.043	-0.052	65.036	0.074	0.074	0.000	0.000	0.000	0.000
348	A	385	TYR	0	-0.004	0.005	59.770	0.041	0.041	0.000	0.000	0.000	0.000
349	A	386	ASP	-1	-0.792	-0.922	62.433	4.849	4.849	0.000	0.000	0.000	0.000
350	A	387	PRO	0	-0.013	-0.005	60.523	0.089	0.089	0.000	0.000	0.000	0.000
351	A	388	ASN	0	0.017	-0.013	59.968	0.106	0.106	0.000	0.000	0.000	0.000
352	A	389	LYS	1	0.959	0.985	59.501	-5.023	-5.023	0.000	0.000	0.000	0.000
353	A	390	MET	0	-0.063	-0.007	54.361	0.085	0.085	0.000	0.000	0.000	0.000
354	A	391	THR	0	-0.087	-0.031	55.211	0.100	0.100	0.000	0.000	0.000	0.000
355	A	392	ASN	0	-0.069	-0.037	55.326	0.116	0.116	0.000	0.000	0.000	0.000
356	A	393	GLY	0	-0.008	0.011	53.294	0.011	0.011	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.009	0.003	54.136	-0.056	-0.056	0.000	0.000	0.000	0.000
358	A	395	SER	0	0.034	0.017	53.264	0.135	0.135	0.000	0.000	0.000	0.000
359	A	396	GLN	0	0.036	-0.007	48.667	-0.034	-0.034	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.978	-0.999	52.070	5.494	5.494	0.000	0.000	0.000	0.000
361	A	398	ASP	-1	-0.854	-0.934	54.944	5.262	5.262	0.000	0.000	0.000	0.000
362	A	399	TYR	0	-0.024	-0.005	51.778	-0.080	-0.080	0.000	0.000	0.000	0.000
363	A	400	LYS	1	0.950	0.970	51.110	-5.980	-5.980	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.012	0.025	54.909	-0.045	-0.045	0.000	0.000	0.000	0.000
365	A	402	TYR	0	-0.011	-0.001	57.976	-0.103	-0.103	0.000	0.000	0.000	0.000
366	A	403	GLU	-1	-0.976	-0.994	52.617	5.851	5.851	0.000	0.000	0.000	0.000
367	A	404	GLU	-1	-0.955	-0.994	54.158	5.680	5.680	0.000	0.000	0.000	0.000
368	A	405	ASN	0	-0.006	0.018	57.952	-0.093	-0.093	0.000	0.000	0.000	0.000
369	A	406	PRO	0	0.030	0.010	61.643	0.023	0.023	0.000	0.000	0.000	0.000
370	A	407	GLU	-1	-0.954	-0.981	63.107	4.536	4.536	0.000	0.000	0.000	0.000
371	A	408	GLN	0	-0.085	-0.047	58.709	0.003	0.003	0.000	0.000	0.000	0.000
372	A	409	PRO	0	0.046	0.029	61.557	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	410	PHE	0	-0.005	-0.011	55.670	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	411	ILE	0	-0.019	0.012	60.243	0.022	0.022	0.000	0.000	0.000	0.000
375	A	412	SER	0	0.044	0.014	61.935	-0.078	-0.078	0.000	0.000	0.000	0.000
376	A	413	ARG	1	0.842	0.913	64.199	-4.690	-4.690	0.000	0.000	0.000	0.000
377	A	414	PHE	0	0.044	-0.002	65.541	-0.035	-0.035	0.000	0.000	0.000	0.000
378	A	415	ALA	0	-0.050	-0.036	64.229	-0.042	-0.042	0.000	0.000	0.000	0.000
379	A	416	THR	0	-0.027	-0.010	64.447	0.098	0.098	0.000	0.000	0.000	0.000
380	A	417	GLY	0	-0.032	-0.020	65.602	-0.077	-0.077	0.000	0.000	0.000	0.000
381	A	418	TYR	0	0.006	-0.001	67.569	0.041	0.041	0.000	0.000	0.000	0.000
382	A	419	ALA	0	0.050	0.036	70.399	-0.021	-0.021	0.000	0.000	0.000	0.000
383	A	420	PRO	0	-0.068	-0.035	73.282	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	421	GLY	0	0.081	0.053	75.938	-0.035	-0.035	0.000	0.000	0.000	0.000
385	A	422	SER	0	0.042	0.023	78.651	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	423	THR	0	0.038	0.019	80.803	-0.065	-0.065	0.000	0.000	0.000	0.000
387	A	424	PHE	0	0.006	-0.008	77.746	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	425	LYN	0	0.016	0.030	81.480	-0.019	-0.019	0.000	0.000	0.000	0.000
389	A	426	MET	0	-0.041	-0.008	82.813	-0.050	-0.050	0.000	0.000	0.000	0.000
390	A	427	ILE	0	-0.003	0.000	80.513	-0.028	-0.028	0.000	0.000	0.000	0.000
391	A	428	THR	0	-0.018	-0.022	83.189	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	429	ALA	0	0.008	-0.002	84.773	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	430	ALA	0	0.007	-0.006	86.099	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	431	ILE	0	-0.014	0.005	81.866	-0.021	-0.021	0.000	0.000	0.000	0.000
395	A	432	GLY	0	-0.015	-0.031	86.483	-0.017	-0.017	0.000	0.000	0.000	0.000
396	A	433	LEU	0	-0.021	0.002	89.436	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	434	ASP	-1	-0.827	-0.907	87.982	3.541	3.541	0.000	0.000	0.000	0.000
398	A	435	ASN	0	-0.096	-0.058	86.919	-0.052	-0.052	0.000	0.000	0.000	0.000
399	A	436	GLY	0	0.002	0.004	90.379	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	437	THR	0	-0.144	-0.075	89.668	-0.020	-0.020	0.000	0.000	0.000	0.000
401	A	438	ILE	0	-0.005	0.008	89.359	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	439	ASP	-1	-0.844	-0.909	93.539	3.182	3.182	0.000	0.000	0.000	0.000
403	A	440	PRO	0	-0.024	-0.029	96.405	0.005	0.005	0.000	0.000	0.000	0.000
404	A	441	ASN	0	-0.042	-0.039	97.426	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	442	GLU	-1	-0.947	-0.957	96.999	3.251	3.251	0.000	0.000	0.000	0.000
406	A	443	VAL	0	-0.008	-0.004	98.714	0.026	0.026	0.000	0.000	0.000	0.000
407	A	444	LEU	0	-0.036	-0.011	94.066	-0.018	-0.018	0.000	0.000	0.000	0.000
408	A	445	THR	0	-0.015	-0.015	98.281	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	446	ILE	0	-0.051	-0.025	93.280	0.026	0.026	0.000	0.000	0.000	0.000
410	A	447	ASN	0	-0.008	-0.015	96.501	-0.034	-0.034	0.000	0.000	0.000	0.000
411	A	448	GLY	0	0.023	0.028	94.980	0.030	0.030	0.000	0.000	0.000	0.000
412	A	449	LEU	0	0.008	-0.005	90.266	0.006	0.006	0.000	0.000	0.000	0.000
413	A	450	LYS	1	0.905	0.951	85.476	-3.656	-3.656	0.000	0.000	0.000	0.000
414	A	451	TRP	0	0.070	0.043	87.545	-0.027	-0.027	0.000	0.000	0.000	0.000
415	A	452	GLN	0	-0.042	-0.022	86.247	0.021	0.021	0.000	0.000	0.000	0.000
416	A	453	LYS	1	0.931	0.990	87.006	-3.688	-3.688	0.000	0.000	0.000	0.000
417	A	454	ASP	-1	-0.808	-0.880	87.645	3.600	3.600	0.000	0.000	0.000	0.000
418	A	455	SER	0	0.008	-0.005	87.598	0.041	0.041	0.000	0.000	0.000	0.000
419	A	456	SER	0	-0.096	-0.068	84.309	0.047	0.047	0.000	0.000	0.000	0.000
420	A	457	TRP	0	-0.005	-0.010	82.925	0.052	0.052	0.000	0.000	0.000	0.000
421	A	458	GLY	0	0.002	0.010	82.637	0.041	0.041	0.000	0.000	0.000	0.000
422	A	459	SER	0	-0.048	-0.038	81.275	-0.037	-0.037	0.000	0.000	0.000	0.000
423	A	460	TYR	0	-0.070	-0.050	80.031	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	461	GLN	0	-0.023	-0.027	82.699	-0.081	-0.081	0.000	0.000	0.000	0.000
425	A	462	VAL	0	0.047	0.041	83.712	0.030	0.030	0.000	0.000	0.000	0.000
426	A	463	THR	0	-0.029	-0.030	84.611	-0.049	-0.049	0.000	0.000	0.000	0.000
427	A	464	ARG	1	0.768	0.879	86.118	-3.363	-3.363	0.000	0.000	0.000	0.000
428	A	465	VAL	0	0.050	0.012	86.949	-0.012	-0.012	0.000	0.000	0.000	0.000
429	A	466	SER	0	0.019	0.008	89.573	-0.029	-0.029	0.000	0.000	0.000	0.000
430	A	467	ASP	-1	-0.946	-0.974	93.301	3.303	3.303	0.000	0.000	0.000	0.000
431	A	468	VAL	0	0.036	0.028	95.887	-0.042	-0.042	0.000	0.000	0.000	0.000
432	A	469	SER	0	0.011	0.005	97.384	0.009	0.009	0.000	0.000	0.000	0.000
433	A	470	GLN	0	-0.059	-0.029	99.761	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	471	VAL	0	0.010	-0.001	94.472	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	472	ASP	-1	-0.755	-0.835	97.428	3.227	3.227	0.000	0.000	0.000	0.000
436	A	473	LEU	0	0.019	0.009	91.414	0.029	0.029	0.000	0.000	0.000	0.000
437	A	474	LYS	1	0.989	0.993	93.947	-3.189	-3.189	0.000	0.000	0.000	0.000
438	A	475	THR	0	-0.047	-0.038	95.307	0.014	0.014	0.000	0.000	0.000	0.000
439	A	476	ALA	0	-0.004	-0.007	91.550	0.025	0.025	0.000	0.000	0.000	0.000
440	A	477	LEU	0	-0.066	-0.036	89.297	0.054	0.054	0.000	0.000	0.000	0.000
441	A	478	ILE	0	0.003	0.008	91.060	0.035	0.035	0.000	0.000	0.000	0.000
442	A	479	TYR	0	0.015	-0.013	92.625	0.008	0.008	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.071	-0.021	86.851	0.039	0.039	0.000	0.000	0.000	0.000
444	A	481	ASP	-1	-0.812	-0.897	88.392	3.505	3.505	0.000	0.000	0.000	0.000
445	A	482	ASN	0	0.060	-0.003	83.939	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	483	ILE	0	-0.044	-0.008	87.100	0.022	0.022	0.000	0.000	0.000	0.000
447	A	484	TYR	0	0.063	0.030	89.273	0.019	0.019	0.000	0.000	0.000	0.000
448	A	485	MET	0	0.034	0.024	86.312	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	486	ALA	0	-0.004	0.017	85.638	0.028	0.028	0.000	0.000	0.000	0.000
450	A	487	GLN	0	-0.051	-0.040	86.626	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	488	GLU	-1	-0.815	-0.923	89.580	3.428	3.428	0.000	0.000	0.000	0.000
452	A	489	THR	0	-0.036	-0.032	83.031	0.013	0.013	0.000	0.000	0.000	0.000
453	A	490	LEU	0	-0.049	-0.034	84.388	0.018	0.018	0.000	0.000	0.000	0.000
454	A	491	LYS	1	0.846	0.950	86.783	-3.365	-3.365	0.000	0.000	0.000	0.000
455	A	492	MET	0	-0.058	0.004	86.312	0.006	0.006	0.000	0.000	0.000	0.000
456	A	493	GLY	0	-0.002	0.000	85.403	0.003	0.003	0.000	0.000	0.000	0.000
457	A	494	GLU	-1	-0.755	-0.882	77.199	4.096	4.096	0.000	0.000	0.000	0.000
458	A	495	LYS	1	0.939	0.969	81.149	-3.748	-3.748	0.000	0.000	0.000	0.000
459	A	496	LYS	1	0.921	0.960	82.272	-3.527	-3.527	0.000	0.000	0.000	0.000
460	A	497	PHE	0	0.080	0.044	80.179	0.004	0.004	0.000	0.000	0.000	0.000
461	A	498	ARG	1	0.926	0.935	73.431	-4.219	-4.219	0.000	0.000	0.000	0.000
462	A	499	THR	0	-0.038	-0.001	79.090	0.014	0.014	0.000	0.000	0.000	0.000
463	A	500	GLY	0	-0.030	-0.021	81.227	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	501	LEU	0	0.010	-0.010	77.359	0.012	0.012	0.000	0.000	0.000	0.000
465	A	502	ASP	-1	-0.910	-0.951	75.818	4.181	4.181	0.000	0.000	0.000	0.000
466	A	503	LYS	1	0.863	0.943	76.822	-3.753	-3.753	0.000	0.000	0.000	0.000
467	A	504	PHE	0	-0.035	-0.018	76.855	-0.009	-0.009	0.000	0.000	0.000	0.000
468	A	505	ILE	0	-0.007	-0.011	72.189	0.005	0.005	0.000	0.000	0.000	0.000
469	A	506	PHE	0	0.011	0.005	71.247	0.049	0.049	0.000	0.000	0.000	0.000
470	A	507	GLY	0	0.003	0.006	67.545	-0.018	-0.018	0.000	0.000	0.000	0.000
471	A	508	GLU	-1	-0.877	-0.923	66.994	4.388	4.388	0.000	0.000	0.000	0.000
472	A	509	ASP	-1	-0.925	-0.954	62.944	4.963	4.963	0.000	0.000	0.000	0.000
473	A	510	LEU	0	-0.043	-0.038	65.740	-0.045	-0.045	0.000	0.000	0.000	0.000
474	A	511	ASP	-1	-0.897	-0.943	65.719	4.751	4.751	0.000	0.000	0.000	0.000
475	A	512	LEU	0	-0.033	-0.032	65.409	-0.065	-0.065	0.000	0.000	0.000	0.000
476	A	513	PRO	0	-0.019	0.018	62.149	0.065	0.065	0.000	0.000	0.000	0.000
477	A	514	ILE	0	-0.022	-0.033	62.180	0.031	0.031	0.000	0.000	0.000	0.000
478	A	515	SER	0	-0.030	-0.003	57.990	-0.030	-0.030	0.000	0.000	0.000	0.000
479	A	516	MET	0	0.032	0.016	60.625	-0.095	-0.095	0.000	0.000	0.000	0.000
480	A	517	ASN	0	0.017	0.022	60.566	0.096	0.096	0.000	0.000	0.000	0.000
481	A	518	PRO	0	0.028	0.018	62.898	-0.074	-0.074	0.000	0.000	0.000	0.000
482	A	519	ALA	0	-0.001	0.015	66.092	0.001	0.001	0.000	0.000	0.000	0.000
483	A	520	GLN	0	-0.014	-0.032	66.747	0.064	0.064	0.000	0.000	0.000	0.000
484	A	521	ILE	0	-0.033	-0.021	69.829	-0.042	-0.042	0.000	0.000	0.000	0.000
485	A	522	SER	0	-0.020	-0.033	71.272	-0.067	-0.067	0.000	0.000	0.000	0.000
486	A	523	ASN	0	0.013	0.014	66.373	0.035	0.035	0.000	0.000	0.000	0.000
487	A	524	GLU	-1	-0.940	-0.950	66.442	4.816	4.816	0.000	0.000	0.000	0.000
488	A	525	ASP	-1	-0.905	-0.957	68.944	4.492	4.492	0.000	0.000	0.000	0.000
489	A	526	SER	0	-0.096	-0.052	71.363	-0.066	-0.066	0.000	0.000	0.000	0.000
490	A	527	PHE	0	0.003	-0.012	73.041	0.038	0.038	0.000	0.000	0.000	0.000
491	A	528	ASN	0	-0.031	-0.019	72.754	-0.035	-0.035	0.000	0.000	0.000	0.000
492	A	529	SER	0	0.024	-0.004	76.259	-0.016	-0.016	0.000	0.000	0.000	0.000
493	A	530	ASP	-1	-0.864	-0.928	78.313	3.795	3.795	0.000	0.000	0.000	0.000
494	A	531	ILE	0	-0.013	-0.001	78.643	-0.022	-0.022	0.000	0.000	0.000	0.000
495	A	532	LEU	0	0.028	0.034	73.439	-0.016	-0.016	0.000	0.000	0.000	0.000
496	A	533	LEU	0	-0.026	0.001	77.716	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	534	ALA	0	-0.004	-0.022	80.047	-0.022	-0.022	0.000	0.000	0.000	0.000
498	A	535	ASP	-1	-0.772	-0.857	78.421	3.950	3.950	0.000	0.000	0.000	0.000
499	A	536	THR	0	-0.039	-0.013	76.964	0.023	0.023	0.000	0.000	0.000	0.000
500	A	537	GLY	0	0.021	0.022	78.734	0.000	0.000	0.000	0.000	0.000	0.000
501	A	538	TYR	0	-0.104	-0.078	81.623	-0.047	-0.047	0.000	0.000	0.000	0.000
502	A	539	GLY	0	0.002	-0.005	78.509	0.001	0.001	0.000	0.000	0.000	0.000
503	A	540	GLN	0	0.007	0.005	76.296	0.076	0.076	0.000	0.000	0.000	0.000
504	A	541	GLY	0	0.010	-0.011	75.005	0.016	0.016	0.000	0.000	0.000	0.000
505	A	542	GLU	-1	-0.889	-0.951	70.231	4.517	4.517	0.000	0.000	0.000	0.000
506	A	543	LEU	0	-0.019	0.039	70.701	0.048	0.048	0.000	0.000	0.000	0.000
507	A	544	LEU	0	-0.036	-0.013	66.118	0.021	0.021	0.000	0.000	0.000	0.000
508	A	545	ILE	0	-0.010	-0.012	69.894	0.017	0.017	0.000	0.000	0.000	0.000
509	A	546	ASN	0	0.048	0.021	66.680	-0.087	-0.087	0.000	0.000	0.000	0.000
510	A	547	PRO	0	0.040	0.014	69.773	-0.051	-0.051	0.000	0.000	0.000	0.000
511	A	548	ILE	0	0.030	0.018	68.193	-0.070	-0.070	0.000	0.000	0.000	0.000
512	A	549	GLN	0	-0.004	-0.007	67.313	-0.072	-0.072	0.000	0.000	0.000	0.000
513	A	550	GLN	0	-0.056	-0.030	72.466	-0.105	-0.105	0.000	0.000	0.000	0.000
514	A	551	ALA	0	0.027	0.017	75.307	-0.068	-0.068	0.000	0.000	0.000	0.000
515	A	552	ALA	0	0.019	0.019	74.394	-0.051	-0.051	0.000	0.000	0.000	0.000
516	A	553	MET	0	-0.037	0.034	73.754	-0.075	-0.075	0.000	0.000	0.000	0.000
517	A	554	TYR	0	0.024	-0.006	78.239	-0.059	-0.059	0.000	0.000	0.000	0.000
518	A	555	SER	0	0.004	-0.041	79.492	-0.065	-0.065	0.000	0.000	0.000	0.000
519	A	556	VAL	0	0.019	0.021	81.617	-0.047	-0.047	0.000	0.000	0.000	0.000
520	A	557	PHE	0	-0.029	-0.022	83.955	-0.054	-0.054	0.000	0.000	0.000	0.000
521	A	558	ALA	0	-0.049	-0.014	84.870	-0.047	-0.047	0.000	0.000	0.000	0.000
522	A	559	ASN	0	-0.035	-0.040	82.916	-0.036	-0.036	0.000	0.000	0.000	0.000
523	A	560	ASN	0	-0.024	-0.022	86.552	-0.010	-0.010	0.000	0.000	0.000	0.000
524	A	561	GLY	0	0.078	0.038	86.290	-0.019	-0.019	0.000	0.000	0.000	0.000
525	A	562	THR	0	-0.071	-0.036	82.420	0.035	0.035	0.000	0.000	0.000	0.000
526	A	563	LEU	0	-0.010	0.002	76.292	-0.011	-0.011	0.000	0.000	0.000	0.000
527	A	564	VAL	0	-0.008	-0.012	78.488	0.017	0.017	0.000	0.000	0.000	0.000
528	A	565	TYR	0	-0.109	-0.094	72.672	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	566	PRO	0	-0.016	-0.013	72.227	-0.016	-0.016	0.000	0.000	0.000	0.000
530	A	567	LYS	1	0.870	0.928	71.612	-4.061	-4.061	0.000	0.000	0.000	0.000
531	A	568	LEU	0	0.043	0.014	66.607	-0.029	-0.029	0.000	0.000	0.000	0.000
532	A	569	ILE	0	0.006	0.004	66.188	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	570	ALA	0	0.006	-0.013	69.998	-0.041	-0.041	0.000	0.000	0.000	0.000
534	A	571	ASP	-1	-0.985	-0.979	70.176	4.390	4.390	0.000	0.000	0.000	0.000
535	A	572	LYS	1	0.921	0.969	67.644	-4.557	-4.557	0.000	0.000	0.000	0.000
536	A	573	GLU	-1	-0.932	-0.967	72.516	4.072	4.072	0.000	0.000	0.000	0.000
537	A	574	THR	0	-0.030	-0.008	74.710	0.041	0.041	0.000	0.000	0.000	0.000
538	A	575	LYS	1	0.997	1.013	71.330	-4.359	-4.359	0.000	0.000	0.000	0.000
539	A	576	ASP	-1	-0.897	-0.947	76.444	3.885	3.885	0.000	0.000	0.000	0.000
540	A	577	LYS	1	0.889	0.956	75.464	-4.108	-4.108	0.000	0.000	0.000	0.000
541	A	578	LYS	1	0.908	0.948	79.568	-3.835	-3.835	0.000	0.000	0.000	0.000
542	A	579	ASN	0	-0.051	-0.025	82.872	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	580	VAL	0	-0.014	0.017	79.962	0.003	0.003	0.000	0.000	0.000	0.000
544	A	581	ILE	0	-0.013	-0.006	82.877	0.004	0.004	0.000	0.000	0.000	0.000
545	A	582	GLY	0	0.001	0.000	86.080	-0.010	-0.010	0.000	0.000	0.000	0.000
546	A	583	GLU	-1	-0.909	-0.971	89.713	3.405	3.405	0.000	0.000	0.000	0.000
547	A	584	THR	0	-0.004	-0.010	91.976	-0.013	-0.013	0.000	0.000	0.000	0.000
548	A	585	ALA	0	0.041	0.043	89.958	-0.022	-0.022	0.000	0.000	0.000	0.000
549	A	586	VAL	0	0.002	-0.002	88.356	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	587	GLN	0	-0.064	-0.045	90.985	-0.038	-0.038	0.000	0.000	0.000	0.000
551	A	588	THR	0	-0.027	-0.003	94.198	-0.044	-0.044	0.000	0.000	0.000	0.000
552	A	589	ILE	0	0.025	0.014	88.813	-0.011	-0.011	0.000	0.000	0.000	0.000
553	A	590	VAL	0	-0.003	0.003	90.222	0.000	0.000	0.000	0.000	0.000	0.000
554	A	591	PRO	0	-0.046	-0.033	92.509	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	592	ASP	-1	-0.820	-0.920	93.648	3.298	3.298	0.000	0.000	0.000	0.000
556	A	593	LEU	0	-0.016	-0.020	88.090	0.007	0.007	0.000	0.000	0.000	0.000
557	A	594	ARG	1	0.843	0.922	91.974	-3.303	-3.303	0.000	0.000	0.000	0.000
558	A	595	GLU	-1	-0.927	-0.959	94.383	3.200	3.200	0.000	0.000	0.000	0.000
559	A	596	VAL	0	-0.047	-0.002	89.577	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	597	VAL	0	-0.052	-0.014	91.299	0.017	0.017	0.000	0.000	0.000	0.000
561	A	598	GLN	0	0.004	-0.026	93.763	-0.040	-0.040	0.000	0.000	0.000	0.000
562	A	599	ASP	-1	-0.857	-0.905	97.116	3.182	3.182	0.000	0.000	0.000	0.000
563	A	600	VAL	0	-0.020	-0.009	97.195	0.024	0.024	0.000	0.000	0.000	0.000
564	A	601	ASN	0	-0.081	-0.056	97.003	0.028	0.028	0.000	0.000	0.000	0.000
565	A	602	GLY	0	0.001	0.016	94.167	0.031	0.031	0.000	0.000	0.000	0.000
566	A	603	THR	0	-0.031	-0.008	88.897	0.022	0.022	0.000	0.000	0.000	0.000
567	A	604	ALA	0	-0.002	-0.005	88.998	0.039	0.039	0.000	0.000	0.000	0.000
568	A	605	HIS	0	0.003	0.015	90.454	-0.020	-0.020	0.000	0.000	0.000	0.000
569	A	606	SER	0	-0.027	-0.015	89.978	-0.014	-0.014	0.000	0.000	0.000	0.000
570	A	607	LEU	0	-0.018	-0.019	87.386	-0.004	-0.004	0.000	0.000	0.000	0.000
571	A	608	SER	0	-0.021	-0.002	91.647	-0.014	-0.014	0.000	0.000	0.000	0.000
572	A	609	ALA	0	-0.016	-0.006	94.599	-0.029	-0.029	0.000	0.000	0.000	0.000
573	A	610	LEU	0	-0.053	-0.025	89.374	-0.008	-0.008	0.000	0.000	0.000	0.000
574	A	611	GLY	0	-0.027	0.000	93.888	-0.008	-0.008	0.000	0.000	0.000	0.000
575	A	612	ILE	0	-0.051	-0.022	90.002	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	613	PRO	0	-0.007	-0.006	93.356	0.000	0.000	0.000	0.000	0.000	0.000
577	A	614	LEU	0	-0.005	-0.009	88.673	0.047	0.047	0.000	0.000	0.000	0.000
578	A	615	ALA	0	0.007	0.019	89.792	-0.041	-0.041	0.000	0.000	0.000	0.000
579	A	616	ALA	0	-0.029	-0.030	87.453	0.044	0.044	0.000	0.000	0.000	0.000
580	A	617	LYS	1	0.873	0.922	85.318	-3.697	-3.697	0.000	0.000	0.000	0.000
581	A	618	THR	0	0.020	-0.002	84.412	0.051	0.051	0.000	0.000	0.000	0.000
582	A	619	GLY	0	0.009	-0.002	82.213	-0.020	-0.020	0.000	0.000	0.000	0.000
583	A	620	THR	0	-0.015	-0.005	80.204	0.014	0.014	0.000	0.000	0.000	0.000
584	A	621	ALA	0	0.047	0.008	75.904	-0.007	-0.007	0.000	0.000	0.000	0.000
585	A	622	GLU	-1	-0.927	-0.943	77.170	4.040	4.040	0.000	0.000	0.000	0.000
586	A	623	ILE	0	-0.004	0.001	70.807	0.019	0.019	0.000	0.000	0.000	0.000
587	A	624	LYS	1	0.900	0.929	71.668	-4.175	-4.175	0.000	0.000	0.000	0.000
588	A	625	GLU	-1	-0.826	-0.928	69.386	4.619	4.619	0.000	0.000	0.000	0.000
589	A	626	LYS	1	0.863	0.930	66.052	-4.701	-4.701	0.000	0.000	0.000	0.000
590	A	627	GLN	0	-0.011	0.008	64.913	0.117	0.117	0.000	0.000	0.000	0.000
591	A	628	ASP	-1	-0.812	-0.900	67.934	4.513	4.513	0.000	0.000	0.000	0.000
592	A	629	GLU	-1	-1.010	-0.985	70.573	4.406	4.406	0.000	0.000	0.000	0.000
593	A	630	LYS	1	0.837	0.900	73.078	-4.176	-4.176	0.000	0.000	0.000	0.000
594	A	631	GLY	0	0.007	-0.006	74.185	0.047	0.047	0.000	0.000	0.000	0.000
595	A	632	LYS	1	0.941	0.996	68.838	-4.565	-4.565	0.000	0.000	0.000	0.000
596	A	633	GLU	-1	-0.846	-0.928	74.764	3.906	3.906	0.000	0.000	0.000	0.000
597	A	634	ASN	0	-0.013	0.009	72.241	0.013	0.013	0.000	0.000	0.000	0.000
598	A	635	SER	0	0.004	0.008	76.474	-0.060	-0.060	0.000	0.000	0.000	0.000
599	A	636	PHE	0	0.029	-0.013	75.258	0.037	0.037	0.000	0.000	0.000	0.000
600	A	637	LEU	0	-0.029	-0.016	80.059	-0.061	-0.061	0.000	0.000	0.000	0.000
601	A	638	PHE	0	-0.016	0.005	81.053	0.047	0.047	0.000	0.000	0.000	0.000
602	A	639	ALA	0	0.029	0.001	82.903	-0.052	-0.052	0.000	0.000	0.000	0.000
603	A	640	PHE	0	-0.004	-0.005	84.238	0.045	0.045	0.000	0.000	0.000	0.000
604	A	641	ASN	0	0.064	0.049	86.555	-0.065	-0.065	0.000	0.000	0.000	0.000
605	A	642	PRO	0	-0.028	-0.014	89.574	0.012	0.012	0.000	0.000	0.000	0.000
606	A	643	ASP	-1	-0.841	-0.919	91.731	3.279	3.279	0.000	0.000	0.000	0.000
607	A	644	ASN	0	-0.026	-0.005	90.057	0.018	0.018	0.000	0.000	0.000	0.000
608	A	645	GLN	0	-0.044	-0.025	87.366	0.024	0.024	0.000	0.000	0.000	0.000
609	A	646	GLY	0	-0.002	-0.003	86.441	0.041	0.041	0.000	0.000	0.000	0.000
610	A	647	TYR	0	0.000	-0.009	83.225	0.036	0.036	0.000	0.000	0.000	0.000
611	A	648	MET	0	-0.037	-0.017	81.032	-0.032	-0.032	0.000	0.000	0.000	0.000
612	A	649	MET	0	-0.019	0.004	79.737	0.036	0.036	0.000	0.000	0.000	0.000
613	A	650	VAL	0	0.002	0.001	76.944	-0.049	-0.049	0.000	0.000	0.000	0.000
614	A	651	SER	0	-0.050	-0.023	76.955	0.045	0.045	0.000	0.000	0.000	0.000
615	A	652	MET	0	-0.001	-0.003	71.175	-0.048	-0.048	0.000	0.000	0.000	0.000
616	A	653	LEU	0	-0.026	-0.002	74.987	0.036	0.036	0.000	0.000	0.000	0.000
617	A	654	GLU	-1	-0.855	-0.943	68.800	4.544	4.544	0.000	0.000	0.000	0.000
618	A	655	ASN	0	-0.018	-0.016	71.900	-0.025	-0.025	0.000	0.000	0.000	0.000
619	A	656	LYS	1	0.829	0.935	74.471	-3.856	-3.856	0.000	0.000	0.000	0.000
620	A	657	GLU	-1	-0.912	-0.958	76.069	4.144	4.144	0.000	0.000	0.000	0.000
621	A	658	ASP	-1	-0.913	-0.963	79.348	3.830	3.830	0.000	0.000	0.000	0.000
622	A	659	ASP	-1	-0.954	-0.977	82.946	3.666	3.666	0.000	0.000	0.000	0.000
623	A	660	ASP	-1	-0.765	-0.859	79.845	3.912	3.912	0.000	0.000	0.000	0.000
624	A	661	SER	0	-0.036	-0.033	81.740	-0.024	-0.024	0.000	0.000	0.000	0.000
625	A	662	ALA	0	0.074	0.028	79.717	0.000	0.000	0.000	0.000	0.000	0.000
626	A	663	THR	0	0.011	-0.012	81.181	0.003	0.003	0.000	0.000	0.000	0.000
627	A	664	LYS	1	0.802	0.899	84.624	-3.675	-3.675	0.000	0.000	0.000	0.000
628	A	665	ARG	1	0.840	0.913	79.056	-3.997	-3.997	0.000	0.000	0.000	0.000
629	A	666	ALA	0	0.004	0.011	82.358	0.021	0.021	0.000	0.000	0.000	0.000
630	A	667	SER	0	0.037	0.014	83.662	-0.011	-0.011	0.000	0.000	0.000	0.000
631	A	668	GLU	-1	-0.887	-0.942	83.351	3.695	3.695	0.000	0.000	0.000	0.000
632	A	669	LEU	0	0.005	-0.008	79.084	-0.005	-0.005	0.000	0.000	0.000	0.000
633	A	670	LEU	0	0.017	0.003	82.866	-0.011	-0.011	0.000	0.000	0.000	0.000
634	A	671	GLN	0	-0.012	-0.004	85.818	-0.006	-0.006	0.000	0.000	0.000	0.000
635	A	672	TYR	0	-0.088	-0.096	80.980	-0.040	-0.040	0.000	0.000	0.000	0.000
636	A	673	LEU	0	0.020	-0.005	80.883	-0.005	-0.005	0.000	0.000	0.000	0.000
637	A	674	ASN	0	0.007	0.005	84.880	-0.023	-0.023	0.000	0.000	0.000	0.000
638	A	675	GLN	0	-0.042	-0.020	88.210	-0.051	-0.051	0.000	0.000	0.000	0.000
639	A	676	ASN	0	-0.094	-0.059	84.771	-0.025	-0.025	0.000	0.000	0.000	0.000
640	A	677	TYR	0	-0.049	-0.028	80.578	0.024	0.024	0.000	0.000	0.000	0.000
641	A	678	GLN	0	-0.038	-0.015	86.099	-0.031	-0.031	0.000	0.000	0.000	0.000

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