FMO DATABASE

FMODB ID: R9QZ8

Calculation Name: 1JI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q06117

Base Structure: X-ray

Registration Date: 2023-06-22

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	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13367881.327586
FMO2-HF: Nuclear repulsion	13135547.323576
FMO2-HF: Total energy	-232334.00401
FMO2-MP2: Total energy	-233025.249068

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:64:ASP)

Summations of interaction energy for fragment #1(A:64:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
62.284	68.259	0.55	-2.663	-3.865	0.017

Interaction energy analysis for fragmet #1(A:64:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.887 / q_NPA : -0.957

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	66	VAL	0	0.036	0.014	3.326	-15.265	-12.009	0.068	-1.562	-1.762	0.011
4	A	67	GLY	0	0.048	0.019	2.417	-11.587	-10.021	0.465	-0.941	-1.091	0.006
5	A	68	THR	0	-0.015	0.013	2.930	-9.040	-8.441	0.019	-0.089	-0.530	0.000
6	A	69	GLY	0	0.011	-0.001	5.039	-4.582	-4.464	-0.001	-0.006	-0.111	0.000
7	A	70	ILE	0	-0.017	-0.019	6.584	-4.165	-4.165	0.000	0.000	0.000	0.000
8	A	71	SER	0	0.013	0.017	7.470	-3.460	-3.460	0.000	0.000	0.000	0.000
9	A	72	VAL	0	-0.029	-0.015	8.853	-2.818	-2.818	0.000	0.000	0.000	0.000
10	A	73	VAL	0	0.005	-0.010	10.981	-2.231	-2.231	0.000	0.000	0.000	0.000
11	A	74	GLY	0	0.020	0.021	12.271	-1.541	-1.541	0.000	0.000	0.000	0.000
12	A	75	GLN	0	-0.025	-0.024	10.973	-2.687	-2.687	0.000	0.000	0.000	0.000
13	A	76	ILE	0	-0.016	-0.013	14.852	-1.357	-1.357	0.000	0.000	0.000	0.000
14	A	77	LEU	0	0.007	-0.002	16.374	-1.118	-1.118	0.000	0.000	0.000	0.000
15	A	78	GLY	0	-0.017	0.009	18.200	-0.845	-0.845	0.000	0.000	0.000	0.000
16	A	79	VAL	0	-0.019	-0.002	19.259	-0.838	-0.838	0.000	0.000	0.000	0.000
17	A	80	VAL	0	0.011	0.004	20.994	-0.786	-0.786	0.000	0.000	0.000	0.000
18	A	81	GLY	0	-0.009	0.020	22.978	-0.585	-0.585	0.000	0.000	0.000	0.000
19	A	82	VAL	0	-0.071	-0.036	23.820	-0.548	-0.548	0.000	0.000	0.000	0.000
20	A	83	PRO	0	0.023	0.005	26.220	0.085	0.085	0.000	0.000	0.000	0.000
21	A	84	PHE	0	0.003	-0.020	28.105	0.113	0.113	0.000	0.000	0.000	0.000
22	A	85	ALA	0	0.051	0.036	23.815	0.155	0.155	0.000	0.000	0.000	0.000
23	A	86	GLY	0	0.003	-0.005	23.728	0.360	0.360	0.000	0.000	0.000	0.000
24	A	87	ALA	0	0.027	0.015	24.554	0.091	0.091	0.000	0.000	0.000	0.000
25	A	88	LEU	0	-0.007	-0.002	26.173	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	89	THR	0	-0.067	-0.030	23.529	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	90	SER	0	-0.034	-0.042	22.486	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	91	PHE	0	0.085	0.047	16.166	0.231	0.231	0.000	0.000	0.000	0.000
29	A	92	TYR	0	-0.007	-0.037	17.927	0.780	0.780	0.000	0.000	0.000	0.000
30	A	93	GLN	0	0.004	0.014	17.705	0.170	0.170	0.000	0.000	0.000	0.000
31	A	94	SER	0	0.015	0.013	14.376	0.270	0.270	0.000	0.000	0.000	0.000
32	A	95	PHE	0	0.036	-0.001	13.281	1.069	1.069	0.000	0.000	0.000	0.000
33	A	96	LEU	0	0.021	0.003	13.161	0.994	0.994	0.000	0.000	0.000	0.000
34	A	97	ASN	0	0.004	-0.001	12.369	0.277	0.277	0.000	0.000	0.000	0.000
35	A	98	THR	0	-0.101	-0.019	7.872	1.217	1.217	0.000	0.000	0.000	0.000
36	A	99	ILE	0	0.027	0.006	8.443	2.056	2.056	0.000	0.000	0.000	0.000
37	A	100	TRP	0	-0.114	-0.052	10.661	0.171	0.171	0.000	0.000	0.000	0.000
38	A	101	PRO	0	0.055	0.049	9.616	-1.262	-1.262	0.000	0.000	0.000	0.000
39	A	102	SER	0	0.032	-0.014	12.830	0.017	0.017	0.000	0.000	0.000	0.000
40	A	103	ASP	-1	-0.877	-0.924	10.994	21.638	21.638	0.000	0.000	0.000	0.000
41	A	104	ALA	0	-0.046	-0.032	11.940	0.519	0.519	0.000	0.000	0.000	0.000
42	A	105	ASP	-1	-0.897	-0.956	7.257	26.767	26.767	0.000	0.000	0.000	0.000
43	A	106	PRO	0	-0.004	-0.007	6.173	2.710	2.710	0.000	0.000	0.000	0.000
44	A	107	TRP	0	0.033	0.010	7.252	2.516	2.516	0.000	0.000	0.000	0.000
45	A	108	LYS	1	0.899	0.962	9.090	-22.108	-22.108	0.000	0.000	0.000	0.000
46	A	109	ALA	0	0.033	0.018	4.050	0.371	0.434	0.000	-0.019	-0.045	0.000
47	A	110	PHE	0	0.001	-0.005	6.120	2.144	2.144	0.000	0.000	0.000	0.000
48	A	111	MET	0	-0.091	-0.045	8.367	-1.891	-1.891	0.000	0.000	0.000	0.000
49	A	112	ALA	0	-0.017	-0.002	7.820	-2.141	-2.141	0.000	0.000	0.000	0.000
50	A	113	GLN	0	0.017	0.006	6.536	-3.497	-3.497	0.000	0.000	0.000	0.000
51	A	114	VAL	0	0.045	0.012	7.820	-0.701	-0.701	0.000	0.000	0.000	0.000
52	A	115	GLU	-1	-0.873	-0.950	11.169	21.029	21.029	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.018	-0.007	8.201	-1.847	-1.847	0.000	0.000	0.000	0.000
54	A	117	LEU	0	-0.052	-0.009	9.343	-1.252	-1.252	0.000	0.000	0.000	0.000
55	A	118	ILE	0	-0.048	-0.031	11.998	-1.680	-1.680	0.000	0.000	0.000	0.000
56	A	119	ASP	-1	-0.955	-0.966	14.239	19.898	19.898	0.000	0.000	0.000	0.000
57	A	120	LYS	1	0.840	0.936	15.585	-17.001	-17.001	0.000	0.000	0.000	0.000
58	A	121	LYS	1	0.965	0.969	13.537	-20.621	-20.621	0.000	0.000	0.000	0.000
59	A	122	ILE	0	-0.009	0.007	14.506	-1.113	-1.113	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.961	-0.977	18.392	13.722	13.722	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.864	-0.941	19.883	13.855	13.855	0.000	0.000	0.000	0.000
62	A	125	TYR	0	0.005	-0.006	20.847	0.275	0.275	0.000	0.000	0.000	0.000
63	A	126	ALA	0	0.000	-0.003	21.027	0.125	0.125	0.000	0.000	0.000	0.000
64	A	127	LYS	1	0.909	0.952	12.672	-21.981	-21.981	0.000	0.000	0.000	0.000
65	A	128	SER	0	-0.001	-0.003	17.481	0.365	0.365	0.000	0.000	0.000	0.000
66	A	129	LYS	1	0.920	0.968	19.620	-12.672	-12.672	0.000	0.000	0.000	0.000
67	A	130	ALA	0	0.029	0.013	17.331	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	131	LEU	0	0.023	-0.008	13.267	0.165	0.165	0.000	0.000	0.000	0.000
69	A	132	ALA	0	-0.009	0.012	17.141	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	133	GLU	-1	-0.947	-0.976	20.647	12.203	12.203	0.000	0.000	0.000	0.000
71	A	134	LEU	0	-0.024	-0.019	14.240	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	135	GLN	0	0.007	0.019	17.763	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	136	GLY	0	-0.014	-0.006	19.070	-0.329	-0.329	0.000	0.000	0.000	0.000
74	A	137	LEU	0	-0.019	-0.016	19.116	-0.244	-0.244	0.000	0.000	0.000	0.000
75	A	138	GLN	0	0.018	0.007	15.693	-0.151	-0.151	0.000	0.000	0.000	0.000
76	A	139	ASN	0	0.015	0.026	18.376	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	140	ASN	0	-0.008	-0.008	21.551	-0.323	-0.323	0.000	0.000	0.000	0.000
78	A	141	PHE	0	-0.004	-0.003	17.649	-0.490	-0.490	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.891	-0.952	19.302	13.851	13.851	0.000	0.000	0.000	0.000
80	A	143	ASP	-1	-0.917	-0.963	21.084	10.459	10.459	0.000	0.000	0.000	0.000
81	A	144	TYR	0	-0.116	-0.097	23.706	-0.595	-0.595	0.000	0.000	0.000	0.000
82	A	145	VAL	0	0.047	0.020	20.525	-0.427	-0.427	0.000	0.000	0.000	0.000
83	A	146	ASN	0	0.006	0.005	23.302	-0.245	-0.245	0.000	0.000	0.000	0.000
84	A	147	ALA	0	-0.063	-0.028	25.652	-0.436	-0.436	0.000	0.000	0.000	0.000
85	A	148	LEU	0	-0.007	-0.003	25.370	-0.416	-0.416	0.000	0.000	0.000	0.000
86	A	149	ASN	0	-0.025	-0.021	23.373	-0.334	-0.334	0.000	0.000	0.000	0.000
87	A	150	SER	0	-0.062	-0.023	27.688	-0.380	-0.380	0.000	0.000	0.000	0.000
88	A	151	TRP	0	-0.039	-0.024	31.022	-0.359	-0.359	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.917	0.955	25.682	-10.980	-10.980	0.000	0.000	0.000	0.000
90	A	153	LYS	1	0.935	0.980	28.351	-9.884	-9.884	0.000	0.000	0.000	0.000
91	A	154	THR	0	-0.082	-0.026	33.183	-0.249	-0.249	0.000	0.000	0.000	0.000
92	A	155	PRO	0	0.046	0.030	36.370	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	156	LEU	0	0.089	0.025	39.278	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	157	SER	0	0.002	-0.005	41.157	0.030	0.030	0.000	0.000	0.000	0.000
95	A	158	LEU	0	-0.025	-0.009	40.589	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	159	ARG	1	0.835	0.944	35.171	-8.036	-8.036	0.000	0.000	0.000	0.000
97	A	160	SER	0	0.004	0.006	40.271	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	161	LYS	1	1.032	0.992	40.522	-6.551	-6.551	0.000	0.000	0.000	0.000
99	A	162	ARG	1	1.017	1.015	36.621	-7.594	-7.594	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.081	-0.043	36.645	0.161	0.161	0.000	0.000	0.000	0.000
101	A	164	GLN	0	-0.001	0.000	36.059	0.077	0.077	0.000	0.000	0.000	0.000
102	A	165	ASP	-1	-0.862	-0.923	36.554	7.491	7.491	0.000	0.000	0.000	0.000
103	A	166	ARG	1	0.970	0.990	31.615	-8.693	-8.693	0.000	0.000	0.000	0.000
104	A	167	ILE	0	-0.022	-0.009	29.883	0.218	0.218	0.000	0.000	0.000	0.000
105	A	168	ARG	1	0.889	0.929	31.652	-7.562	-7.562	0.000	0.000	0.000	0.000
106	A	169	GLU	-1	-0.962	-0.963	32.636	8.640	8.640	0.000	0.000	0.000	0.000
107	A	170	LEU	0	0.014	0.000	28.111	0.182	0.182	0.000	0.000	0.000	0.000
108	A	171	PHE	0	-0.018	0.005	27.544	0.347	0.347	0.000	0.000	0.000	0.000
109	A	172	SER	0	-0.024	-0.040	28.664	0.184	0.184	0.000	0.000	0.000	0.000
110	A	173	GLN	0	-0.031	0.000	28.143	0.167	0.167	0.000	0.000	0.000	0.000
111	A	174	ALA	0	0.056	0.027	24.181	0.261	0.261	0.000	0.000	0.000	0.000
112	A	175	GLU	-1	-0.768	-0.895	25.248	10.735	10.735	0.000	0.000	0.000	0.000
113	A	176	SER	0	-0.020	-0.009	26.865	0.158	0.158	0.000	0.000	0.000	0.000
114	A	177	HIS	0	0.003	0.015	23.949	0.135	0.135	0.000	0.000	0.000	0.000
115	A	178	PHE	0	0.016	-0.010	18.792	0.279	0.279	0.000	0.000	0.000	0.000
116	A	179	ARG	1	0.834	0.926	23.969	-9.762	-9.762	0.000	0.000	0.000	0.000
117	A	180	ASN	0	-0.042	-0.036	26.760	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	181	SER	0	0.014	0.020	22.308	0.029	0.029	0.000	0.000	0.000	0.000
119	A	182	MET	0	-0.003	-0.003	19.928	0.521	0.521	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.009	0.005	22.321	0.482	0.482	0.000	0.000	0.000	0.000
121	A	184	SER	0	-0.004	-0.001	21.517	0.030	0.030	0.000	0.000	0.000	0.000
122	A	185	PHE	0	-0.051	-0.024	17.504	0.589	0.589	0.000	0.000	0.000	0.000
123	A	186	ALA	0	-0.023	-0.018	19.189	0.641	0.641	0.000	0.000	0.000	0.000
124	A	187	VAL	0	-0.017	0.007	21.130	-0.723	-0.723	0.000	0.000	0.000	0.000
125	A	188	SER	0	0.058	0.017	23.273	0.230	0.230	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.917	0.970	23.838	-12.270	-12.270	0.000	0.000	0.000	0.000
127	A	190	PHE	0	-0.032	-0.056	19.692	0.444	0.444	0.000	0.000	0.000	0.000
128	A	191	GLU	-1	-0.839	-0.891	19.387	14.196	14.196	0.000	0.000	0.000	0.000
129	A	192	VAL	0	0.010	0.012	16.073	0.844	0.844	0.000	0.000	0.000	0.000
130	A	193	LEU	0	-0.048	-0.003	14.177	0.877	0.877	0.000	0.000	0.000	0.000
131	A	194	PHE	0	0.035	0.012	14.072	1.466	1.466	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.051	-0.028	14.383	0.247	0.247	0.000	0.000	0.000	0.000
133	A	196	PRO	0	0.049	0.017	10.397	-1.061	-1.061	0.000	0.000	0.000	0.000
134	A	197	THR	0	0.029	0.019	12.499	0.374	0.374	0.000	0.000	0.000	0.000
135	A	198	TYR	0	0.031	0.024	13.501	-0.990	-0.990	0.000	0.000	0.000	0.000
136	A	199	ALA	0	0.006	0.001	14.528	-0.805	-0.805	0.000	0.000	0.000	0.000
137	A	200	GLN	0	0.023	0.008	10.858	-1.834	-1.834	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.022	0.019	14.167	-0.747	-0.747	0.000	0.000	0.000	0.000
139	A	202	ALA	0	-0.004	-0.007	16.999	-0.898	-0.898	0.000	0.000	0.000	0.000
140	A	203	ASN	0	0.054	0.039	15.733	-1.340	-1.340	0.000	0.000	0.000	0.000
141	A	204	THR	0	-0.011	0.003	16.235	-0.356	-0.356	0.000	0.000	0.000	0.000
142	A	205	HIS	0	-0.001	0.022	18.734	-0.401	-0.401	0.000	0.000	0.000	0.000
143	A	206	LEU	0	-0.001	-0.006	21.704	-0.719	-0.719	0.000	0.000	0.000	0.000
144	A	207	LEU	0	-0.011	0.006	17.995	-0.581	-0.581	0.000	0.000	0.000	0.000
145	A	208	LEU	0	0.017	0.039	22.022	-0.407	-0.407	0.000	0.000	0.000	0.000
146	A	209	LEU	0	-0.008	-0.021	24.033	-0.558	-0.558	0.000	0.000	0.000	0.000
147	A	210	LYS	1	0.844	0.937	23.520	-12.441	-12.441	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.786	-0.853	25.591	11.006	11.006	0.000	0.000	0.000	0.000
149	A	212	ALA	0	-0.013	-0.006	28.172	-0.368	-0.368	0.000	0.000	0.000	0.000
150	A	213	GLN	0	-0.083	-0.055	30.935	-0.587	-0.587	0.000	0.000	0.000	0.000
151	A	214	VAL	0	-0.053	-0.014	29.239	-0.210	-0.210	0.000	0.000	0.000	0.000
152	A	215	PHE	0	-0.009	-0.014	28.252	-0.198	-0.198	0.000	0.000	0.000	0.000
153	A	216	GLY	0	0.040	0.022	33.355	-0.219	-0.219	0.000	0.000	0.000	0.000
154	A	217	GLU	-1	-0.920	-0.965	35.219	7.217	7.217	0.000	0.000	0.000	0.000
155	A	218	GLU	-1	-0.857	-0.920	34.882	8.218	8.218	0.000	0.000	0.000	0.000
156	A	219	TRP	0	-0.045	-0.035	29.327	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	220	GLY	0	-0.026	-0.010	36.858	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	221	TYR	0	-0.047	-0.007	33.450	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	222	SER	0	-0.006	0.004	39.017	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	223	SER	0	0.028	-0.009	40.131	0.209	0.209	0.000	0.000	0.000	0.000
161	A	224	GLU	-1	-0.918	-0.949	40.324	7.105	7.105	0.000	0.000	0.000	0.000
162	A	225	ASP	-1	-0.794	-0.890	37.541	7.960	7.960	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.029	-0.024	35.361	0.299	0.299	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.013	-0.002	35.578	0.280	0.280	0.000	0.000	0.000	0.000
165	A	228	GLU	-1	-0.923	-0.966	36.294	8.081	8.081	0.000	0.000	0.000	0.000
166	A	229	PHE	0	-0.031	-0.014	31.591	0.324	0.324	0.000	0.000	0.000	0.000
167	A	230	TYR	0	-0.034	-0.031	31.803	0.214	0.214	0.000	0.000	0.000	0.000
168	A	231	HIS	0	0.034	0.015	32.685	0.292	0.292	0.000	0.000	0.000	0.000
169	A	232	ARG	1	0.812	0.918	29.653	-9.385	-9.385	0.000	0.000	0.000	0.000
170	A	233	GLN	0	0.053	0.022	27.378	0.086	0.086	0.000	0.000	0.000	0.000
171	A	234	LEU	0	-0.028	-0.009	28.640	0.395	0.395	0.000	0.000	0.000	0.000
172	A	235	LYS	1	0.955	0.974	30.503	-9.166	-9.166	0.000	0.000	0.000	0.000
173	A	236	LEU	0	-0.011	0.001	26.177	0.105	0.105	0.000	0.000	0.000	0.000
174	A	237	THR	0	-0.005	0.006	25.311	0.551	0.551	0.000	0.000	0.000	0.000
175	A	238	GLN	0	-0.058	-0.022	25.903	0.096	0.096	0.000	0.000	0.000	0.000
176	A	239	GLN	0	-0.019	-0.014	27.230	0.507	0.507	0.000	0.000	0.000	0.000
177	A	240	TYR	0	-0.006	-0.038	21.961	0.266	0.266	0.000	0.000	0.000	0.000
178	A	241	THR	0	-0.008	-0.003	22.318	0.869	0.869	0.000	0.000	0.000	0.000
179	A	242	ASP	-1	-0.777	-0.908	23.298	11.875	11.875	0.000	0.000	0.000	0.000
180	A	243	HIS	0	-0.041	-0.013	20.527	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	244	CYS	0	-0.025	-0.013	18.897	0.614	0.614	0.000	0.000	0.000	0.000
182	A	245	VAL	0	0.018	0.010	20.006	0.487	0.487	0.000	0.000	0.000	0.000
183	A	246	ASN	0	-0.031	-0.010	21.978	0.381	0.381	0.000	0.000	0.000	0.000
184	A	247	TRP	0	0.073	0.014	19.800	0.095	0.095	0.000	0.000	0.000	0.000
185	A	248	TYR	0	-0.006	0.016	15.851	0.962	0.962	0.000	0.000	0.000	0.000
186	A	249	ASN	0	0.038	0.001	19.048	0.622	0.622	0.000	0.000	0.000	0.000
187	A	250	VAL	0	-0.027	0.003	22.114	-0.108	-0.108	0.000	0.000	0.000	0.000
188	A	251	GLY	0	0.002	-0.017	18.385	-0.133	-0.133	0.000	0.000	0.000	0.000
189	A	252	LEU	0	-0.008	0.009	18.002	0.134	0.134	0.000	0.000	0.000	0.000
190	A	253	ASN	0	-0.040	-0.048	19.381	0.195	0.195	0.000	0.000	0.000	0.000
191	A	254	GLY	0	-0.008	0.014	21.367	-0.623	-0.623	0.000	0.000	0.000	0.000
192	A	255	LEU	0	-0.034	-0.017	16.202	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	256	ARG	1	0.889	0.969	20.414	-13.452	-13.452	0.000	0.000	0.000	0.000
194	A	257	GLY	0	0.038	0.017	23.502	-0.293	-0.293	0.000	0.000	0.000	0.000
195	A	258	SER	0	-0.005	-0.021	25.061	0.069	0.069	0.000	0.000	0.000	0.000
196	A	259	THR	0	-0.009	0.004	23.899	-0.242	-0.242	0.000	0.000	0.000	0.000
197	A	260	TYR	0	0.096	0.066	19.784	0.545	0.545	0.000	0.000	0.000	0.000
198	A	261	ASP	-1	-0.830	-0.942	19.222	17.561	17.561	0.000	0.000	0.000	0.000
199	A	262	ALA	0	0.010	-0.005	19.208	0.767	0.767	0.000	0.000	0.000	0.000
200	A	263	TRP	0	0.009	-0.013	17.910	0.966	0.966	0.000	0.000	0.000	0.000
201	A	264	VAL	0	0.008	0.003	15.876	0.729	0.729	0.000	0.000	0.000	0.000
202	A	265	LYS	1	0.919	0.976	14.839	-16.462	-16.462	0.000	0.000	0.000	0.000
203	A	266	PHE	0	0.013	0.007	15.077	1.064	1.064	0.000	0.000	0.000	0.000
204	A	267	ASN	0	-0.014	-0.036	14.627	-0.296	-0.296	0.000	0.000	0.000	0.000
205	A	268	ARG	1	0.947	0.990	6.483	-38.927	-38.927	0.000	0.000	0.000	0.000
206	A	269	PHE	0	0.020	0.015	11.134	2.317	2.317	0.000	0.000	0.000	0.000
207	A	270	ARG	1	0.874	0.938	13.101	-16.464	-16.464	0.000	0.000	0.000	0.000
208	A	271	ARG	1	0.824	0.916	8.532	-30.758	-30.758	0.000	0.000	0.000	0.000
209	A	272	GLU	-1	-0.839	-0.934	6.688	47.823	47.823	0.000	0.000	0.000	0.000
210	A	273	MET	0	0.003	-0.007	9.418	0.993	0.993	0.000	0.000	0.000	0.000
211	A	274	THR	0	-0.040	-0.026	12.427	-1.845	-1.845	0.000	0.000	0.000	0.000
212	A	275	LEU	0	-0.029	-0.021	7.911	-0.823	-0.823	0.000	0.000	0.000	0.000
213	A	276	THR	0	-0.024	-0.003	8.716	0.965	0.965	0.000	0.000	0.000	0.000
214	A	277	VAL	0	-0.010	-0.005	10.637	-1.369	-1.369	0.000	0.000	0.000	0.000
215	A	278	LEU	0	-0.038	-0.004	14.369	-1.224	-1.224	0.000	0.000	0.000	0.000
216	A	279	ASP	-1	-0.747	-0.869	13.608	19.677	19.677	0.000	0.000	0.000	0.000
217	A	280	LEU	0	-0.040	-0.016	13.724	-0.666	-0.666	0.000	0.000	0.000	0.000
218	A	281	ILE	0	-0.012	-0.020	16.006	-1.160	-1.160	0.000	0.000	0.000	0.000
219	A	282	VAL	0	-0.040	-0.012	18.913	-0.987	-0.987	0.000	0.000	0.000	0.000
220	A	283	LEU	0	-0.008	-0.016	17.183	-0.865	-0.865	0.000	0.000	0.000	0.000
221	A	284	PHE	0	0.019	0.013	18.399	-0.589	-0.589	0.000	0.000	0.000	0.000
222	A	285	PRO	0	-0.007	-0.010	22.612	-0.498	-0.498	0.000	0.000	0.000	0.000
223	A	286	PHE	0	-0.018	-0.001	23.070	-0.595	-0.595	0.000	0.000	0.000	0.000
224	A	287	TYR	0	0.011	-0.033	18.661	-0.210	-0.210	0.000	0.000	0.000	0.000
225	A	288	ASP	-1	-0.785	-0.871	25.537	9.382	9.382	0.000	0.000	0.000	0.000
226	A	289	ILE	0	-0.034	-0.035	27.787	-0.253	-0.253	0.000	0.000	0.000	0.000
227	A	290	ARG	1	0.873	0.950	30.308	-8.864	-8.864	0.000	0.000	0.000	0.000
228	A	291	LEU	0	-0.006	0.014	31.957	-0.251	-0.251	0.000	0.000	0.000	0.000
229	A	292	TYR	0	-0.054	-0.038	29.316	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	293	SER	0	0.012	0.005	30.177	0.214	0.214	0.000	0.000	0.000	0.000
231	A	294	LYS	1	0.914	0.956	32.232	-8.405	-8.405	0.000	0.000	0.000	0.000
232	A	295	GLY	0	0.027	0.052	27.888	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	296	VAL	0	-0.052	-0.051	25.842	-0.357	-0.357	0.000	0.000	0.000	0.000
234	A	297	LYS	1	0.888	0.956	25.492	-10.587	-10.587	0.000	0.000	0.000	0.000
235	A	298	THR	0	-0.022	-0.030	22.395	-0.287	-0.287	0.000	0.000	0.000	0.000
236	A	299	GLU	-1	-0.822	-0.916	21.396	12.503	12.503	0.000	0.000	0.000	0.000
237	A	300	LEU	0	-0.007	0.008	16.217	-0.401	-0.401	0.000	0.000	0.000	0.000
238	A	301	THR	0	-0.041	-0.037	20.026	0.252	0.252	0.000	0.000	0.000	0.000
239	A	302	ARG	1	0.735	0.844	14.026	-20.278	-20.278	0.000	0.000	0.000	0.000
240	A	303	ASP	-1	-0.870	-0.914	18.482	15.013	15.013	0.000	0.000	0.000	0.000
241	A	304	ILE	0	-0.022	-0.012	12.086	0.584	0.584	0.000	0.000	0.000	0.000
242	A	305	PHE	0	0.041	0.017	15.071	-0.698	-0.698	0.000	0.000	0.000	0.000
243	A	306	THR	0	0.057	0.053	10.850	1.066	1.066	0.000	0.000	0.000	0.000
244	A	307	ASP	-1	-0.839	-0.908	11.023	26.436	26.436	0.000	0.000	0.000	0.000
245	A	308	PRO	0	-0.024	-0.005	13.731	-0.309	-0.309	0.000	0.000	0.000	0.000
246	A	309	ILE	0	0.009	0.010	15.832	0.655	0.655	0.000	0.000	0.000	0.000
247	A	310	PHE	0	-0.010	-0.016	16.732	0.304	0.304	0.000	0.000	0.000	0.000
248	A	311	SER	0	0.042	0.023	16.319	-0.367	-0.367	0.000	0.000	0.000	0.000
249	A	312	LEU	0	-0.021	0.000	18.138	-0.667	-0.667	0.000	0.000	0.000	0.000
250	A	313	ASN	0	0.038	0.012	20.939	-0.591	-0.591	0.000	0.000	0.000	0.000
251	A	314	THR	0	-0.003	-0.017	21.890	0.111	0.111	0.000	0.000	0.000	0.000
252	A	315	LEU	0	-0.018	-0.008	24.511	-0.446	-0.446	0.000	0.000	0.000	0.000
253	A	316	GLN	0	0.028	0.039	18.730	-0.368	-0.368	0.000	0.000	0.000	0.000
254	A	317	GLU	-1	-0.953	-0.992	23.596	12.116	12.116	0.000	0.000	0.000	0.000
255	A	318	TYR	0	-0.071	-0.036	26.918	-0.393	-0.393	0.000	0.000	0.000	0.000
256	A	319	GLY	0	0.044	0.029	24.372	-0.176	-0.176	0.000	0.000	0.000	0.000
257	A	320	PRO	0	-0.038	-0.027	24.125	-0.357	-0.357	0.000	0.000	0.000	0.000
258	A	321	THR	0	-0.002	-0.022	25.232	0.337	0.337	0.000	0.000	0.000	0.000
259	A	322	PHE	0	0.049	0.014	21.711	0.038	0.038	0.000	0.000	0.000	0.000
260	A	323	LEU	0	0.030	0.013	25.292	0.114	0.114	0.000	0.000	0.000	0.000
261	A	324	SER	0	-0.029	0.006	27.639	-0.166	-0.166	0.000	0.000	0.000	0.000
262	A	325	ILE	0	0.003	0.008	21.830	-0.106	-0.106	0.000	0.000	0.000	0.000
263	A	326	GLU	-1	-0.817	-0.925	21.853	14.785	14.785	0.000	0.000	0.000	0.000
264	A	327	ASN	0	-0.086	-0.032	25.176	0.107	0.107	0.000	0.000	0.000	0.000
265	A	328	SER	0	-0.053	-0.019	27.028	-0.585	-0.585	0.000	0.000	0.000	0.000
266	A	329	ILE	0	-0.031	0.016	21.716	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	330	ARG	1	0.827	0.910	24.547	-12.573	-12.573	0.000	0.000	0.000	0.000
268	A	331	LYS	1	0.982	0.991	25.410	-9.390	-9.390	0.000	0.000	0.000	0.000
269	A	332	PRO	0	0.017	-0.002	26.549	0.062	0.062	0.000	0.000	0.000	0.000
270	A	333	HIS	1	0.849	0.925	24.421	-12.897	-12.897	0.000	0.000	0.000	0.000
271	A	334	LEU	0	0.008	0.003	27.875	0.273	0.273	0.000	0.000	0.000	0.000
272	A	335	PHE	0	0.004	0.007	21.961	0.079	0.079	0.000	0.000	0.000	0.000
273	A	336	ASP	-1	-0.848	-0.912	26.081	11.131	11.131	0.000	0.000	0.000	0.000
274	A	337	TYR	0	0.006	-0.011	25.005	0.630	0.630	0.000	0.000	0.000	0.000
275	A	338	LEU	0	0.058	0.029	22.773	-0.455	-0.455	0.000	0.000	0.000	0.000
276	A	339	GLN	0	-0.017	-0.003	25.854	0.078	0.078	0.000	0.000	0.000	0.000
277	A	340	GLY	0	0.030	0.004	28.403	-0.115	-0.115	0.000	0.000	0.000	0.000
278	A	341	ILE	0	-0.027	0.007	23.652	0.112	0.112	0.000	0.000	0.000	0.000
279	A	342	GLU	-1	-0.868	-0.932	28.283	8.853	8.853	0.000	0.000	0.000	0.000
280	A	343	PHE	0	-0.016	-0.017	24.852	0.034	0.034	0.000	0.000	0.000	0.000
281	A	344	HIS	0	-0.004	-0.023	30.061	-0.421	-0.421	0.000	0.000	0.000	0.000
282	A	345	THR	0	0.038	0.015	30.928	0.423	0.423	0.000	0.000	0.000	0.000
283	A	346	ARG	1	0.983	0.991	32.374	-9.375	-9.375	0.000	0.000	0.000	0.000
284	A	347	LEU	0	0.055	0.033	33.072	0.239	0.239	0.000	0.000	0.000	0.000
285	A	348	GLN	0	-0.053	-0.005	30.553	-0.326	-0.326	0.000	0.000	0.000	0.000
286	A	349	PRO	0	-0.021	-0.018	33.749	0.003	0.003	0.000	0.000	0.000	0.000
287	A	350	GLY	0	0.086	0.031	35.518	0.196	0.196	0.000	0.000	0.000	0.000
288	A	351	TYR	0	-0.056	-0.031	36.262	-0.284	-0.284	0.000	0.000	0.000	0.000
289	A	352	PHE	0	0.011	-0.005	37.848	-0.290	-0.290	0.000	0.000	0.000	0.000
290	A	353	GLY	0	0.024	0.026	39.596	-0.141	-0.141	0.000	0.000	0.000	0.000
291	A	354	LYS	1	0.864	0.914	38.894	-8.148	-8.148	0.000	0.000	0.000	0.000
292	A	355	ASP	-1	-0.864	-0.937	34.191	9.032	9.032	0.000	0.000	0.000	0.000
293	A	356	SER	0	-0.004	0.018	34.102	0.157	0.157	0.000	0.000	0.000	0.000
294	A	357	PHE	0	-0.041	-0.017	28.224	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	358	ASN	0	0.042	0.012	32.069	-0.210	-0.210	0.000	0.000	0.000	0.000
296	A	359	TYR	0	-0.051	-0.031	27.662	0.389	0.389	0.000	0.000	0.000	0.000
297	A	360	TRP	0	0.005	-0.023	22.790	-0.516	-0.516	0.000	0.000	0.000	0.000
298	A	361	SER	0	-0.015	-0.016	27.448	0.276	0.276	0.000	0.000	0.000	0.000
299	A	362	GLY	0	0.100	0.024	29.190	0.005	0.005	0.000	0.000	0.000	0.000
300	A	363	ASN	0	-0.006	-0.022	26.433	0.055	0.055	0.000	0.000	0.000	0.000
301	A	364	TYR	0	-0.012	0.025	29.908	-0.225	-0.225	0.000	0.000	0.000	0.000
302	A	365	VAL	0	-0.028	-0.018	25.873	0.184	0.184	0.000	0.000	0.000	0.000
303	A	366	GLU	-1	-0.929	-0.966	29.107	9.036	9.036	0.000	0.000	0.000	0.000
304	A	367	THR	0	0.009	0.006	26.774	0.199	0.199	0.000	0.000	0.000	0.000
305	A	368	ARG	1	0.943	0.977	29.360	-10.092	-10.092	0.000	0.000	0.000	0.000
306	A	369	PRO	0	0.000	-0.003	29.831	0.375	0.375	0.000	0.000	0.000	0.000
307	A	370	SER	0	0.065	0.036	30.021	0.218	0.218	0.000	0.000	0.000	0.000
308	A	371	ILE	0	-0.030	-0.007	31.177	-0.394	-0.394	0.000	0.000	0.000	0.000
309	A	372	GLY	0	0.043	0.003	33.636	-0.068	-0.068	0.000	0.000	0.000	0.000
310	A	373	SER	0	-0.040	-0.019	35.743	-0.363	-0.363	0.000	0.000	0.000	0.000
311	A	374	SER	0	0.012	-0.008	35.113	0.293	0.293	0.000	0.000	0.000	0.000
312	A	375	LYS	1	0.906	0.973	35.787	-8.156	-8.156	0.000	0.000	0.000	0.000
313	A	376	THR	0	0.068	0.023	33.668	0.119	0.119	0.000	0.000	0.000	0.000
314	A	377	ILE	0	-0.058	-0.017	31.532	-0.330	-0.330	0.000	0.000	0.000	0.000
315	A	378	THR	0	0.009	0.011	32.161	0.221	0.221	0.000	0.000	0.000	0.000
316	A	379	SER	0	-0.005	0.017	29.871	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	380	PRO	0	-0.018	-0.020	31.061	-0.276	-0.276	0.000	0.000	0.000	0.000
318	A	381	PHE	0	-0.028	-0.021	31.940	0.139	0.139	0.000	0.000	0.000	0.000
319	A	382	TYR	0	0.045	0.050	27.925	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	383	GLY	0	0.059	0.042	30.060	0.091	0.091	0.000	0.000	0.000	0.000
321	A	384	ASP	-1	-0.930	-0.978	30.765	9.142	9.142	0.000	0.000	0.000	0.000
322	A	385	LYS	1	0.884	0.950	33.232	-8.450	-8.450	0.000	0.000	0.000	0.000
323	A	386	SER	0	-0.040	-0.012	34.579	0.051	0.051	0.000	0.000	0.000	0.000
324	A	387	THR	0	-0.117	-0.040	36.033	-0.142	-0.142	0.000	0.000	0.000	0.000
325	A	388	GLU	-1	-0.920	-0.966	35.717	8.192	8.192	0.000	0.000	0.000	0.000
326	A	389	PRO	0	-0.029	-0.024	37.097	0.011	0.011	0.000	0.000	0.000	0.000
327	A	390	VAL	0	-0.015	0.012	34.468	0.249	0.249	0.000	0.000	0.000	0.000
328	A	391	GLN	0	-0.067	-0.045	31.075	-0.045	-0.045	0.000	0.000	0.000	0.000
329	A	392	LYS	1	0.916	0.967	31.718	-9.022	-9.022	0.000	0.000	0.000	0.000
330	A	393	LEU	0	0.000	0.018	26.338	-0.110	-0.110	0.000	0.000	0.000	0.000
331	A	394	SER	0	-0.017	-0.023	29.611	0.001	0.001	0.000	0.000	0.000	0.000
332	A	395	PHE	0	-0.016	-0.037	24.992	0.012	0.012	0.000	0.000	0.000	0.000
333	A	396	ASP	-1	-0.887	-0.942	27.621	9.815	9.815	0.000	0.000	0.000	0.000
334	A	397	GLY	0	-0.022	-0.010	29.410	-0.133	-0.133	0.000	0.000	0.000	0.000
335	A	398	GLN	0	-0.043	-0.004	25.321	0.342	0.342	0.000	0.000	0.000	0.000
336	A	399	LYS	1	0.926	0.981	21.125	-12.638	-12.638	0.000	0.000	0.000	0.000
337	A	400	VAL	0	0.004	-0.006	18.919	0.191	0.191	0.000	0.000	0.000	0.000
338	A	401	TYR	0	0.036	0.009	15.880	0.746	0.746	0.000	0.000	0.000	0.000
339	A	402	ARG	1	0.827	0.879	12.942	-20.319	-20.319	0.000	0.000	0.000	0.000
340	A	403	THR	0	-0.029	-0.001	15.070	-0.928	-0.928	0.000	0.000	0.000	0.000
341	A	404	ILE	0	0.039	0.031	15.014	1.412	1.412	0.000	0.000	0.000	0.000
342	A	405	ALA	0	-0.022	-0.009	16.789	-1.286	-1.286	0.000	0.000	0.000	0.000
343	A	406	ASN	0	-0.020	-0.006	18.202	1.135	1.135	0.000	0.000	0.000	0.000
344	A	407	THR	0	0.020	-0.009	20.723	-0.550	-0.550	0.000	0.000	0.000	0.000
345	A	408	ASP	-1	-0.791	-0.892	22.666	11.177	11.177	0.000	0.000	0.000	0.000
346	A	409	VAL	0	-0.012	-0.039	25.287	0.237	0.237	0.000	0.000	0.000	0.000
347	A	410	ALA	0	0.034	0.027	27.811	-0.334	-0.334	0.000	0.000	0.000	0.000
348	A	411	ALA	0	-0.007	-0.008	30.957	0.079	0.079	0.000	0.000	0.000	0.000
349	A	412	TRP	0	-0.039	-0.025	32.503	-0.483	-0.483	0.000	0.000	0.000	0.000
350	A	413	PRO	0	0.027	0.009	35.746	0.115	0.115	0.000	0.000	0.000	0.000
351	A	414	ASN	0	-0.072	-0.038	38.129	0.184	0.184	0.000	0.000	0.000	0.000
352	A	415	GLY	0	0.047	0.018	34.524	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	416	LYS	1	0.869	0.968	33.013	-8.639	-8.639	0.000	0.000	0.000	0.000
354	A	417	VAL	0	0.028	0.018	27.813	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	418	TYR	0	-0.016	-0.012	29.281	0.076	0.076	0.000	0.000	0.000	0.000
356	A	419	LEU	0	0.014	0.006	23.006	0.071	0.071	0.000	0.000	0.000	0.000
357	A	420	GLY	0	0.002	0.000	25.296	-0.321	-0.321	0.000	0.000	0.000	0.000
358	A	421	VAL	0	0.001	0.018	21.530	0.100	0.100	0.000	0.000	0.000	0.000
359	A	422	THR	0	0.012	-0.004	24.131	-0.369	-0.369	0.000	0.000	0.000	0.000
360	A	423	LYS	1	0.944	0.969	23.656	-13.375	-13.375	0.000	0.000	0.000	0.000
361	A	424	VAL	0	-0.016	-0.005	19.712	0.691	0.691	0.000	0.000	0.000	0.000
362	A	425	ASP	-1	-0.881	-0.921	20.145	13.196	13.196	0.000	0.000	0.000	0.000
363	A	426	PHE	0	0.002	-0.031	19.612	0.939	0.939	0.000	0.000	0.000	0.000
364	A	427	SER	0	-0.011	-0.005	18.374	-0.474	-0.474	0.000	0.000	0.000	0.000
365	A	428	GLN	0	0.020	0.008	19.809	0.733	0.733	0.000	0.000	0.000	0.000
366	A	429	TYR	0	-0.010	-0.027	21.483	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	430	ASP	-1	-0.822	-0.908	23.334	10.506	10.506	0.000	0.000	0.000	0.000
368	A	431	ASP	-1	-0.900	-0.958	24.488	12.330	12.330	0.000	0.000	0.000	0.000
369	A	432	GLN	0	-0.080	-0.052	26.783	-0.209	-0.209	0.000	0.000	0.000	0.000
370	A	433	LYS	1	0.901	0.958	30.554	-9.367	-9.367	0.000	0.000	0.000	0.000
371	A	434	ASN	0	-0.023	0.007	25.613	0.150	0.150	0.000	0.000	0.000	0.000
372	A	435	GLU	-1	-0.923	-0.946	27.295	10.190	10.190	0.000	0.000	0.000	0.000
373	A	436	THR	0	0.008	-0.001	21.828	0.200	0.200	0.000	0.000	0.000	0.000
374	A	437	SER	0	0.008	0.002	24.227	-0.353	-0.353	0.000	0.000	0.000	0.000
375	A	438	THR	0	-0.024	-0.017	22.800	0.803	0.803	0.000	0.000	0.000	0.000
376	A	439	GLN	0	-0.057	-0.030	24.201	-0.913	-0.913	0.000	0.000	0.000	0.000
377	A	440	THR	0	-0.009	-0.004	24.353	0.437	0.437	0.000	0.000	0.000	0.000
378	A	441	TYR	0	-0.035	0.004	25.174	-0.487	-0.487	0.000	0.000	0.000	0.000
379	A	442	ASP	-1	-0.834	-0.931	26.040	11.339	11.339	0.000	0.000	0.000	0.000
380	A	443	SER	0	-0.007	-0.009	28.556	-0.449	-0.449	0.000	0.000	0.000	0.000
381	A	444	LYS	1	0.883	0.931	30.399	-9.723	-9.723	0.000	0.000	0.000	0.000
382	A	445	ARG	1	0.907	0.963	31.714	-9.016	-9.016	0.000	0.000	0.000	0.000
383	A	446	ASN	0	0.016	0.011	28.734	0.139	0.139	0.000	0.000	0.000	0.000
384	A	447	ASN	0	-0.021	-0.003	30.255	-0.609	-0.609	0.000	0.000	0.000	0.000
385	A	448	GLY	0	0.013	0.015	28.428	-0.107	-0.107	0.000	0.000	0.000	0.000
386	A	449	HIS	0	-0.050	-0.026	23.108	0.032	0.032	0.000	0.000	0.000	0.000
387	A	450	VAL	0	0.008	0.035	20.797	0.322	0.322	0.000	0.000	0.000	0.000
388	A	451	SER	0	0.025	-0.006	17.229	-0.095	-0.095	0.000	0.000	0.000	0.000
389	A	452	ALA	0	-0.051	-0.040	16.460	-0.237	-0.237	0.000	0.000	0.000	0.000
390	A	453	GLN	0	-0.047	-0.027	12.141	0.022	0.022	0.000	0.000	0.000	0.000
391	A	454	ASP	-1	-0.671	-0.797	11.160	22.336	22.336	0.000	0.000	0.000	0.000
392	A	455	SER	0	0.017	-0.006	10.415	1.895	1.895	0.000	0.000	0.000	0.000
393	A	456	ILE	0	-0.048	-0.022	8.899	1.930	1.930	0.000	0.000	0.000	0.000
394	A	457	ASP	-1	-0.882	-0.932	5.939	38.724	38.724	0.000	0.000	0.000	0.000
395	A	458	GLN	0	-0.073	-0.047	4.829	6.963	7.115	-0.001	-0.001	-0.151	0.000
396	A	459	LEU	0	-0.080	-0.046	6.513	2.069	2.069	0.000	0.000	0.000	0.000
397	A	460	PRO	0	0.039	0.041	4.228	-5.102	-4.881	0.000	-0.045	-0.175	0.000
398	A	461	PRO	0	-0.022	-0.014	7.226	-2.287	-2.287	0.000	0.000	0.000	0.000
399	A	462	GLU	-1	-0.837	-0.934	8.255	22.395	22.395	0.000	0.000	0.000	0.000
400	A	463	THR	0	0.007	-0.008	9.925	-0.216	-0.216	0.000	0.000	0.000	0.000
401	A	464	THR	0	-0.026	-0.012	8.287	0.444	0.444	0.000	0.000	0.000	0.000
402	A	465	ASP	-1	-1.014	-0.993	11.113	17.988	17.988	0.000	0.000	0.000	0.000
403	A	466	GLU	-1	-0.839	-0.926	14.251	14.495	14.495	0.000	0.000	0.000	0.000
404	A	467	PRO	0	-0.035	-0.001	14.952	0.930	0.930	0.000	0.000	0.000	0.000
405	A	468	LEU	0	0.114	0.045	12.444	0.003	0.003	0.000	0.000	0.000	0.000
406	A	469	GLU	-1	-0.927	-0.973	15.217	15.424	15.424	0.000	0.000	0.000	0.000
407	A	470	LYS	1	0.843	0.903	17.498	-15.396	-15.396	0.000	0.000	0.000	0.000
408	A	471	ALA	0	0.015	0.026	13.027	-0.198	-0.198	0.000	0.000	0.000	0.000
409	A	472	TYR	0	-0.077	-0.009	12.738	1.682	1.682	0.000	0.000	0.000	0.000
410	A	473	SER	0	0.067	0.028	10.052	-1.418	-1.418	0.000	0.000	0.000	0.000
411	A	474	HIS	0	-0.040	-0.048	11.213	-1.428	-1.428	0.000	0.000	0.000	0.000
412	A	475	GLN	0	0.005	0.017	14.799	-0.544	-0.544	0.000	0.000	0.000	0.000
413	A	476	LEU	0	-0.018	-0.011	17.711	0.230	0.230	0.000	0.000	0.000	0.000
414	A	477	ASN	0	-0.106	-0.046	18.955	-0.698	-0.698	0.000	0.000	0.000	0.000
415	A	478	TYR	0	0.003	-0.043	20.804	-1.010	-1.010	0.000	0.000	0.000	0.000
416	A	479	ALA	0	0.017	0.009	20.848	0.831	0.831	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.899	-0.952	22.540	11.948	11.948	0.000	0.000	0.000	0.000
418	A	481	CYS	0	-0.064	-0.005	23.372	0.619	0.619	0.000	0.000	0.000	0.000
419	A	482	PHE	0	0.025	0.023	23.040	-0.467	-0.467	0.000	0.000	0.000	0.000
420	A	483	LEU	0	0.003	-0.008	26.255	0.115	0.115	0.000	0.000	0.000	0.000
421	A	484	MET	0	-0.034	-0.002	25.518	0.247	0.247	0.000	0.000	0.000	0.000
422	A	485	GLN	0	-0.030	-0.015	28.550	-0.922	-0.922	0.000	0.000	0.000	0.000
423	A	486	ASP	-1	-0.911	-0.978	31.377	9.304	9.304	0.000	0.000	0.000	0.000
424	A	487	ARG	1	0.935	0.954	33.135	-8.413	-8.413	0.000	0.000	0.000	0.000
425	A	488	ARG	1	0.932	0.986	28.916	-10.462	-10.462	0.000	0.000	0.000	0.000
426	A	489	GLY	0	0.039	0.030	28.642	0.149	0.149	0.000	0.000	0.000	0.000
427	A	490	THR	0	-0.060	-0.016	26.933	-0.063	-0.063	0.000	0.000	0.000	0.000
428	A	491	ILE	0	0.031	0.019	20.902	0.149	0.149	0.000	0.000	0.000	0.000
429	A	492	PRO	0	0.008	-0.007	21.207	-0.056	-0.056	0.000	0.000	0.000	0.000
430	A	493	PHE	0	-0.015	0.003	18.637	0.989	0.989	0.000	0.000	0.000	0.000
431	A	494	PHE	0	0.034	0.002	16.280	-1.042	-1.042	0.000	0.000	0.000	0.000
432	A	495	THR	0	-0.013	-0.005	17.211	0.480	0.480	0.000	0.000	0.000	0.000
433	A	496	TRP	0	0.007	-0.008	14.697	-0.618	-0.618	0.000	0.000	0.000	0.000
434	A	497	THR	0	0.018	0.006	16.837	0.122	0.122	0.000	0.000	0.000	0.000
435	A	498	HIS	0	0.088	0.060	13.723	-0.692	-0.692	0.000	0.000	0.000	0.000
436	A	499	ARG	1	0.856	0.924	15.363	-18.684	-18.684	0.000	0.000	0.000	0.000
437	A	500	SER	0	-0.051	-0.039	18.038	-1.044	-1.044	0.000	0.000	0.000	0.000
438	A	501	VAL	0	-0.056	-0.020	19.755	-0.808	-0.808	0.000	0.000	0.000	0.000
439	A	502	ASP	-1	-0.751	-0.880	22.665	10.859	10.859	0.000	0.000	0.000	0.000
440	A	503	PHE	0	-0.046	-0.021	25.831	-0.323	-0.323	0.000	0.000	0.000	0.000
441	A	504	PHE	0	-0.002	-0.017	28.007	-0.403	-0.403	0.000	0.000	0.000	0.000
442	A	505	ASN	0	-0.021	0.012	29.599	-0.049	-0.049	0.000	0.000	0.000	0.000
443	A	506	THR	0	0.004	-0.007	30.144	-0.456	-0.456	0.000	0.000	0.000	0.000
444	A	507	ILE	0	-0.048	-0.018	31.049	0.294	0.294	0.000	0.000	0.000	0.000
445	A	508	ASP	-1	-0.880	-0.961	30.389	9.813	9.813	0.000	0.000	0.000	0.000
446	A	509	ALA	0	-0.018	-0.020	32.893	-0.186	-0.186	0.000	0.000	0.000	0.000
447	A	510	GLU	-1	-0.949	-0.951	33.013	8.252	8.252	0.000	0.000	0.000	0.000
448	A	511	LYS	1	0.873	0.940	26.776	-10.747	-10.747	0.000	0.000	0.000	0.000
449	A	512	ILE	0	-0.023	0.001	30.934	-0.271	-0.271	0.000	0.000	0.000	0.000
450	A	513	THR	0	-0.031	-0.016	29.699	0.409	0.409	0.000	0.000	0.000	0.000
451	A	514	GLN	0	-0.005	-0.004	26.394	0.170	0.170	0.000	0.000	0.000	0.000
452	A	515	LEU	0	-0.002	0.004	28.522	0.255	0.255	0.000	0.000	0.000	0.000
453	A	516	PRO	0	0.039	0.010	26.017	-0.274	-0.274	0.000	0.000	0.000	0.000
454	A	517	VAL	0	0.030	0.004	28.819	-0.212	-0.212	0.000	0.000	0.000	0.000
455	A	518	VAL	0	0.004	-0.001	26.199	-0.288	-0.288	0.000	0.000	0.000	0.000
456	A	519	LYS	1	0.807	0.907	26.543	-11.482	-11.482	0.000	0.000	0.000	0.000
457	A	520	ALA	0	-0.003	-0.007	30.144	-0.216	-0.216	0.000	0.000	0.000	0.000
458	A	521	TYR	0	-0.045	-0.020	32.801	0.177	0.177	0.000	0.000	0.000	0.000
459	A	522	ALA	0	-0.077	-0.045	35.028	-0.123	-0.123	0.000	0.000	0.000	0.000
460	A	523	LEU	0	0.021	0.001	34.382	0.099	0.099	0.000	0.000	0.000	0.000
461	A	524	SER	0	-0.050	-0.012	38.143	-0.118	-0.118	0.000	0.000	0.000	0.000
462	A	525	SER	0	0.037	-0.010	40.167	0.184	0.184	0.000	0.000	0.000	0.000
463	A	526	GLY	0	0.033	0.041	41.487	0.054	0.054	0.000	0.000	0.000	0.000
464	A	527	ALA	0	0.004	0.017	37.394	0.055	0.055	0.000	0.000	0.000	0.000
465	A	528	SER	0	-0.022	-0.015	34.827	-0.064	-0.064	0.000	0.000	0.000	0.000
466	A	529	ILE	0	-0.031	0.001	28.808	0.008	0.008	0.000	0.000	0.000	0.000
467	A	530	ILE	0	-0.034	-0.031	30.201	-0.088	-0.088	0.000	0.000	0.000	0.000
468	A	531	GLU	-1	-0.904	-0.966	23.349	13.536	13.536	0.000	0.000	0.000	0.000
469	A	532	GLY	0	-0.021	0.003	25.116	-0.392	-0.392	0.000	0.000	0.000	0.000
470	A	533	PRO	0	-0.023	-0.006	24.923	0.265	0.265	0.000	0.000	0.000	0.000
471	A	534	GLY	0	0.063	0.026	21.862	0.224	0.224	0.000	0.000	0.000	0.000
472	A	535	PHE	0	-0.006	-0.002	20.944	0.751	0.751	0.000	0.000	0.000	0.000
473	A	536	THR	0	-0.039	-0.028	22.966	-0.118	-0.118	0.000	0.000	0.000	0.000
474	A	537	GLY	0	0.057	0.037	20.035	-0.206	-0.206	0.000	0.000	0.000	0.000
475	A	538	GLY	0	0.011	-0.007	20.801	0.431	0.431	0.000	0.000	0.000	0.000
476	A	539	ASN	0	-0.027	-0.004	22.819	0.020	0.020	0.000	0.000	0.000	0.000
477	A	540	LEU	0	0.001	0.013	26.042	-0.161	-0.161	0.000	0.000	0.000	0.000
478	A	541	LEU	0	-0.007	0.011	29.618	-0.049	-0.049	0.000	0.000	0.000	0.000
479	A	542	PHE	0	-0.042	-0.026	33.103	-0.111	-0.111	0.000	0.000	0.000	0.000
480	A	543	LEU	0	-0.001	-0.014	35.515	-0.096	-0.096	0.000	0.000	0.000	0.000
481	A	544	LYS	1	0.898	0.953	37.439	-8.527	-8.527	0.000	0.000	0.000	0.000
482	A	545	GLU	-1	-0.938	-0.970	41.611	6.768	6.768	0.000	0.000	0.000	0.000
483	A	546	SER	0	-0.030	-0.036	43.689	0.119	0.119	0.000	0.000	0.000	0.000
484	A	547	SER	0	0.048	0.013	44.086	-0.144	-0.144	0.000	0.000	0.000	0.000
485	A	548	ASN	0	0.103	0.039	45.683	0.155	0.155	0.000	0.000	0.000	0.000
486	A	549	SER	0	-0.061	-0.032	43.800	0.054	0.054	0.000	0.000	0.000	0.000
487	A	550	ILE	0	-0.015	0.012	39.081	0.042	0.042	0.000	0.000	0.000	0.000
488	A	551	ALA	0	0.032	0.003	36.761	0.163	0.163	0.000	0.000	0.000	0.000
489	A	552	LYS	1	0.911	0.980	38.270	-7.751	-7.751	0.000	0.000	0.000	0.000
490	A	553	PHE	0	0.025	0.030	32.749	0.206	0.206	0.000	0.000	0.000	0.000
491	A	554	LYS	1	0.966	1.001	35.913	-8.401	-8.401	0.000	0.000	0.000	0.000
492	A	555	VAL	0	-0.047	-0.019	34.359	0.294	0.294	0.000	0.000	0.000	0.000
493	A	556	THR	0	-0.012	-0.016	33.521	-0.346	-0.346	0.000	0.000	0.000	0.000
494	A	557	LEU	0	0.005	0.014	34.828	0.176	0.176	0.000	0.000	0.000	0.000
495	A	558	ASN	0	0.040	0.018	34.939	-0.185	-0.185	0.000	0.000	0.000	0.000
496	A	559	SER	0	0.069	-0.006	37.706	-0.077	-0.077	0.000	0.000	0.000	0.000
497	A	560	ALA	0	0.023	0.028	37.919	-0.153	-0.153	0.000	0.000	0.000	0.000
498	A	561	ALA	0	-0.006	-0.011	36.714	-0.098	-0.098	0.000	0.000	0.000	0.000
499	A	562	LEU	0	-0.008	-0.001	38.816	-0.070	-0.070	0.000	0.000	0.000	0.000
500	A	563	LEU	0	-0.035	-0.002	42.111	-0.158	-0.158	0.000	0.000	0.000	0.000
501	A	564	GLN	0	-0.047	0.004	39.494	-0.205	-0.205	0.000	0.000	0.000	0.000
502	A	565	ARG	1	0.849	0.919	42.579	-6.809	-6.809	0.000	0.000	0.000	0.000
503	A	566	TYR	0	-0.017	-0.033	36.907	0.195	0.195	0.000	0.000	0.000	0.000
504	A	567	ARG	1	0.931	0.976	38.834	-8.094	-8.094	0.000	0.000	0.000	0.000
505	A	568	VAL	0	0.034	0.020	38.140	0.202	0.202	0.000	0.000	0.000	0.000
506	A	569	ARG	1	0.816	0.884	32.982	-9.424	-9.424	0.000	0.000	0.000	0.000
507	A	570	ILE	0	-0.026	-0.012	35.421	0.197	0.197	0.000	0.000	0.000	0.000
508	A	571	ARG	1	0.956	0.993	27.143	-11.306	-11.306	0.000	0.000	0.000	0.000
509	A	572	TYR	0	-0.030	-0.039	33.368	0.115	0.115	0.000	0.000	0.000	0.000
510	A	573	ALA	0	0.095	0.064	33.728	0.054	0.054	0.000	0.000	0.000	0.000
511	A	574	SER	0	-0.022	-0.032	35.779	-0.052	-0.052	0.000	0.000	0.000	0.000
512	A	575	THR	0	0.031	0.002	39.222	0.029	0.029	0.000	0.000	0.000	0.000
513	A	576	THR	0	-0.032	-0.016	41.834	-0.193	-0.193	0.000	0.000	0.000	0.000
514	A	577	ASN	0	0.000	0.006	43.714	0.223	0.223	0.000	0.000	0.000	0.000
515	A	578	LEU	0	-0.015	-0.002	43.658	-0.065	-0.065	0.000	0.000	0.000	0.000
516	A	579	ARG	1	0.854	0.933	45.734	-6.257	-6.257	0.000	0.000	0.000	0.000
517	A	580	LEU	0	0.001	0.000	39.931	0.047	0.047	0.000	0.000	0.000	0.000
518	A	581	PHE	0	-0.022	-0.014	44.229	-0.147	-0.147	0.000	0.000	0.000	0.000
519	A	582	VAL	0	0.003	0.004	40.778	0.179	0.179	0.000	0.000	0.000	0.000
520	A	583	GLN	0	-0.031	-0.016	43.361	-0.274	-0.274	0.000	0.000	0.000	0.000
521	A	584	ASN	0	0.059	0.030	43.114	0.105	0.105	0.000	0.000	0.000	0.000
522	A	585	SER	0	-0.034	-0.016	44.141	-0.109	-0.109	0.000	0.000	0.000	0.000
523	A	586	ASN	0	-0.074	-0.031	45.902	-0.198	-0.198	0.000	0.000	0.000	0.000
524	A	587	ASN	0	-0.052	-0.025	47.695	-0.110	-0.110	0.000	0.000	0.000	0.000
525	A	588	ASP	-1	-0.739	-0.856	46.157	6.670	6.670	0.000	0.000	0.000	0.000
526	A	589	PHE	0	0.006	-0.020	47.472	0.095	0.095	0.000	0.000	0.000	0.000
527	A	590	LEU	0	-0.053	-0.025	43.174	-0.085	-0.085	0.000	0.000	0.000	0.000
528	A	591	VAL	0	0.014	0.003	46.149	0.074	0.074	0.000	0.000	0.000	0.000
529	A	592	ILE	0	-0.032	-0.026	40.955	-0.005	-0.005	0.000	0.000	0.000	0.000
530	A	593	TYR	0	0.020	0.011	44.598	-0.044	-0.044	0.000	0.000	0.000	0.000
531	A	594	ILE	0	-0.019	-0.004	40.590	0.096	0.096	0.000	0.000	0.000	0.000
532	A	595	ASN	0	-0.015	-0.018	41.957	-0.365	-0.365	0.000	0.000	0.000	0.000
533	A	596	LYS	1	0.894	0.968	41.412	-7.189	-7.189	0.000	0.000	0.000	0.000
534	A	597	THR	0	-0.010	-0.011	36.954	-0.122	-0.122	0.000	0.000	0.000	0.000
535	A	598	MET	0	-0.018	0.013	35.753	0.182	0.182	0.000	0.000	0.000	0.000
536	A	599	ASN	0	-0.007	-0.020	39.342	-0.308	-0.308	0.000	0.000	0.000	0.000
537	A	600	LYS	1	0.864	0.910	39.684	-6.972	-6.972	0.000	0.000	0.000	0.000
538	A	601	ASP	-1	-0.978	-1.003	39.346	8.017	8.017	0.000	0.000	0.000	0.000
539	A	602	ASP	-1	-0.782	-0.859	36.442	8.601	8.601	0.000	0.000	0.000	0.000
540	A	603	ASP	-1	-0.955	-0.976	31.629	9.964	9.964	0.000	0.000	0.000	0.000
541	A	604	LEU	0	-0.036	-0.035	30.131	-0.045	-0.045	0.000	0.000	0.000	0.000
542	A	605	THR	0	0.017	0.008	29.218	0.457	0.457	0.000	0.000	0.000	0.000
543	A	606	TYR	0	0.016	0.019	26.898	-0.343	-0.343	0.000	0.000	0.000	0.000
544	A	607	GLN	0	-0.013	-0.025	29.391	-0.401	-0.401	0.000	0.000	0.000	0.000
545	A	608	THR	0	-0.033	-0.004	32.206	-0.270	-0.270	0.000	0.000	0.000	0.000
546	A	609	PHE	0	-0.052	-0.043	30.204	-0.131	-0.131	0.000	0.000	0.000	0.000
547	A	610	ASP	-1	-0.837	-0.899	33.273	8.578	8.578	0.000	0.000	0.000	0.000
548	A	611	LEU	0	-0.083	-0.060	32.915	0.138	0.138	0.000	0.000	0.000	0.000
549	A	612	ALA	0	0.015	0.041	36.373	-0.234	-0.234	0.000	0.000	0.000	0.000
550	A	613	THR	0	-0.036	-0.044	39.001	0.117	0.117	0.000	0.000	0.000	0.000
551	A	614	THR	0	-0.009	0.005	41.170	-0.192	-0.192	0.000	0.000	0.000	0.000
552	A	615	ASN	0	0.004	-0.008	43.851	0.161	0.161	0.000	0.000	0.000	0.000
553	A	616	SER	0	-0.017	0.010	46.380	-0.165	-0.165	0.000	0.000	0.000	0.000
554	A	617	ASN	0	0.007	-0.001	44.036	0.115	0.115	0.000	0.000	0.000	0.000
555	A	618	MET	0	-0.019	0.001	41.451	-0.144	-0.144	0.000	0.000	0.000	0.000
556	A	619	GLY	0	0.014	0.015	43.327	0.122	0.122	0.000	0.000	0.000	0.000
557	A	620	PHE	0	-0.018	-0.019	39.506	-0.015	-0.015	0.000	0.000	0.000	0.000
558	A	621	SER	0	0.049	0.014	43.735	-0.139	-0.139	0.000	0.000	0.000	0.000
559	A	622	GLY	0	-0.028	-0.003	44.661	0.034	0.034	0.000	0.000	0.000	0.000
560	A	623	ASP	-1	-0.850	-0.928	41.006	7.453	7.453	0.000	0.000	0.000	0.000
561	A	624	LYS	1	0.904	0.961	40.875	-6.472	-6.472	0.000	0.000	0.000	0.000
562	A	625	ASN	0	-0.009	-0.014	39.888	-0.270	-0.270	0.000	0.000	0.000	0.000
563	A	626	GLU	-1	-0.841	-0.938	39.766	8.007	8.007	0.000	0.000	0.000	0.000
564	A	627	LEU	0	-0.008	-0.007	37.406	-0.148	-0.148	0.000	0.000	0.000	0.000
565	A	628	ILE	0	-0.013	-0.005	40.060	0.141	0.141	0.000	0.000	0.000	0.000
566	A	629	ILE	0	0.000	0.013	38.061	-0.060	-0.060	0.000	0.000	0.000	0.000
567	A	630	GLY	0	0.016	-0.006	41.413	-0.014	-0.014	0.000	0.000	0.000	0.000
568	A	631	ALA	0	-0.034	-0.026	43.281	0.115	0.115	0.000	0.000	0.000	0.000
569	A	632	GLU	-1	-0.794	-0.883	45.319	6.354	6.354	0.000	0.000	0.000	0.000
570	A	633	SER	0	-0.039	-0.015	47.248	0.167	0.167	0.000	0.000	0.000	0.000
571	A	634	PHE	0	0.025	0.027	42.955	-0.076	-0.076	0.000	0.000	0.000	0.000
572	A	635	VAL	0	0.000	0.006	48.211	-0.032	-0.032	0.000	0.000	0.000	0.000
573	A	636	SER	0	0.065	0.020	45.836	0.132	0.132	0.000	0.000	0.000	0.000
574	A	637	ASN	0	-0.028	-0.024	43.895	-0.132	-0.132	0.000	0.000	0.000	0.000
575	A	638	GLU	-1	-0.841	-0.885	43.368	7.321	7.321	0.000	0.000	0.000	0.000
576	A	639	LYS	1	0.880	0.949	37.168	-8.577	-8.577	0.000	0.000	0.000	0.000
577	A	640	ILE	0	0.025	0.017	38.451	0.010	0.010	0.000	0.000	0.000	0.000
578	A	641	TYR	0	0.012	-0.009	33.023	0.027	0.027	0.000	0.000	0.000	0.000
579	A	642	ILE	0	0.012	0.001	34.086	-0.062	-0.062	0.000	0.000	0.000	0.000
580	A	643	ASP	-1	-0.772	-0.888	28.029	11.777	11.777	0.000	0.000	0.000	0.000
581	A	644	LYS	1	0.786	0.899	25.449	-11.873	-11.873	0.000	0.000	0.000	0.000
582	A	645	ILE	0	-0.004	0.015	31.088	-0.330	-0.330	0.000	0.000	0.000	0.000
583	A	646	GLU	-1	-0.757	-0.882	30.736	10.288	10.288	0.000	0.000	0.000	0.000
584	A	647	PHE	0	-0.010	-0.009	33.518	-0.372	-0.372	0.000	0.000	0.000	0.000
585	A	648	ILE	0	0.013	-0.005	34.444	0.209	0.209	0.000	0.000	0.000	0.000
586	A	649	PRO	0	0.054	0.029	35.416	-0.264	-0.264	0.000	0.000	0.000	0.000
587	A	650	VAL	0	-0.074	-0.043	38.603	-0.027	-0.027	0.000	0.000	0.000	0.000
588	A	651	GLN	0	0.005	0.011	38.589	0.045	0.045	0.000	0.000	0.000	0.000
589	A	652	LEU	0	-0.016	0.001	42.921	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:ASP)