FMO DATABASE

FMODB ID: K9KY3

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13397715.398305
FMO2-HF: Nuclear repulsion	13165375.313028
FMO2-HF: Total energy	-232340.085277
FMO2-MP2: Total energy	-233031.129334

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.
7.36	9.357	18.282	-9.459	-10.822	0.11

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 : -0.745 / q_NPA : -0.875

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	0.026	0.011	2.218	-28.611	-24.320	6.222	-4.567	-5.947	0.049
4	A	67	GLY	0	0.001	-0.009	1.776	-28.682	-32.930	12.030	-4.049	-3.733	0.057
5	A	68	THR	0	-0.036	-0.025	3.385	-16.107	-14.603	0.031	-0.749	-0.786	0.004
6	A	69	GLY	0	-0.005	-0.007	5.382	-6.615	-6.489	-0.001	-0.006	-0.119	0.000
7	A	70	ILE	0	-0.007	-0.004	5.736	-6.196	-6.196	0.000	0.000	0.000	0.000
8	A	71	SER	0	0.027	0.005	7.625	-4.896	-4.896	0.000	0.000	0.000	0.000
9	A	72	VAL	0	-0.040	-0.014	9.240	-3.423	-3.423	0.000	0.000	0.000	0.000
10	A	73	VAL	0	0.019	0.004	11.067	-2.650	-2.650	0.000	0.000	0.000	0.000
11	A	74	GLY	0	0.008	0.004	12.145	-2.009	-2.009	0.000	0.000	0.000	0.000
12	A	75	GLN	0	-0.032	-0.030	10.720	-3.102	-3.102	0.000	0.000	0.000	0.000
13	A	76	ILE	0	-0.026	-0.010	15.046	-1.511	-1.511	0.000	0.000	0.000	0.000
14	A	77	LEU	0	-0.010	-0.012	15.619	-1.294	-1.294	0.000	0.000	0.000	0.000
15	A	78	GLY	0	-0.019	0.006	18.079	-0.936	-0.936	0.000	0.000	0.000	0.000
16	A	79	VAL	0	-0.048	-0.029	19.224	-0.906	-0.906	0.000	0.000	0.000	0.000
17	A	80	VAL	0	0.008	0.001	21.084	-0.807	-0.807	0.000	0.000	0.000	0.000
18	A	81	GLY	0	-0.005	0.019	22.750	-0.668	-0.668	0.000	0.000	0.000	0.000
19	A	82	VAL	0	-0.052	-0.033	23.970	-0.562	-0.562	0.000	0.000	0.000	0.000
20	A	83	PRO	0	-0.013	-0.012	26.380	0.100	0.100	0.000	0.000	0.000	0.000
21	A	84	PHE	0	-0.013	-0.023	28.297	0.132	0.132	0.000	0.000	0.000	0.000
22	A	85	ALA	0	0.040	0.027	24.056	0.161	0.161	0.000	0.000	0.000	0.000
23	A	86	GLY	0	0.048	0.031	23.923	0.418	0.418	0.000	0.000	0.000	0.000
24	A	87	ALA	0	0.028	0.038	24.674	0.090	0.090	0.000	0.000	0.000	0.000
25	A	88	LEU	0	0.024	0.008	26.096	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	89	THR	0	-0.047	-0.024	23.365	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	90	SER	0	0.008	-0.012	22.275	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	91	PHE	0	0.049	0.024	16.337	0.220	0.220	0.000	0.000	0.000	0.000
29	A	92	TYR	0	0.019	-0.036	17.856	0.884	0.884	0.000	0.000	0.000	0.000
30	A	93	GLN	0	0.015	0.017	17.632	0.229	0.229	0.000	0.000	0.000	0.000
31	A	94	SER	0	0.024	0.016	14.375	0.245	0.245	0.000	0.000	0.000	0.000
32	A	95	PHE	0	0.021	0.006	13.214	1.104	1.104	0.000	0.000	0.000	0.000
33	A	96	LEU	0	-0.007	-0.013	13.223	0.922	0.922	0.000	0.000	0.000	0.000
34	A	97	ASN	0	-0.002	-0.008	12.170	0.402	0.402	0.000	0.000	0.000	0.000
35	A	98	THR	0	-0.034	-0.008	8.138	1.547	1.547	0.000	0.000	0.000	0.000
36	A	99	ILE	0	-0.036	-0.014	8.273	2.585	2.585	0.000	0.000	0.000	0.000
37	A	100	TRP	0	-0.075	-0.027	10.597	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	101	PRO	0	0.060	0.054	9.342	-1.339	-1.339	0.000	0.000	0.000	0.000
39	A	102	SER	0	0.032	-0.004	12.672	0.325	0.325	0.000	0.000	0.000	0.000
40	A	103	ASP	-1	-0.861	-0.913	10.070	20.857	20.857	0.000	0.000	0.000	0.000
41	A	104	ALA	0	-0.002	-0.007	11.315	0.286	0.286	0.000	0.000	0.000	0.000
42	A	105	ASP	-1	-0.816	-0.914	6.559	25.531	25.531	0.000	0.000	0.000	0.000
43	A	106	PRO	0	-0.003	-0.007	5.490	2.362	2.362	0.000	0.000	0.000	0.000
44	A	107	TRP	0	-0.011	-0.005	6.554	2.974	2.974	0.000	0.000	0.000	0.000
45	A	108	LYS	1	0.781	0.878	8.751	-21.931	-21.931	0.000	0.000	0.000	0.000
46	A	109	ALA	0	0.006	0.019	4.012	0.353	0.429	0.000	-0.019	-0.057	0.000
47	A	110	PHE	0	0.026	0.005	6.115	1.709	1.709	0.000	0.000	0.000	0.000
48	A	111	MET	0	-0.062	-0.026	8.342	-1.674	-1.674	0.000	0.000	0.000	0.000
49	A	112	ALA	0	-0.005	-0.009	7.948	-2.774	-2.774	0.000	0.000	0.000	0.000
50	A	113	GLN	0	0.002	-0.012	5.640	-4.234	-4.234	0.000	0.000	0.000	0.000
51	A	114	VAL	0	0.035	0.006	7.188	-1.656	-1.656	0.000	0.000	0.000	0.000
52	A	115	GLU	-1	-0.777	-0.875	10.648	19.987	19.987	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.044	-0.007	8.549	-2.027	-2.027	0.000	0.000	0.000	0.000
54	A	117	LEU	0	-0.043	-0.010	8.703	0.387	0.387	0.000	0.000	0.000	0.000
55	A	118	ILE	0	-0.022	-0.018	11.751	-1.664	-1.664	0.000	0.000	0.000	0.000
56	A	119	ASP	-1	-0.947	-0.955	14.407	19.315	19.315	0.000	0.000	0.000	0.000
57	A	120	LYS	1	0.853	0.939	15.436	-17.244	-17.244	0.000	0.000	0.000	0.000
58	A	121	LYS	1	0.842	0.903	13.269	-20.809	-20.809	0.000	0.000	0.000	0.000
59	A	122	ILE	0	0.006	-0.004	14.699	-0.898	-0.898	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.812	-0.901	18.169	13.527	13.527	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.915	-0.960	19.967	13.640	13.640	0.000	0.000	0.000	0.000
62	A	125	TYR	0	0.039	0.023	20.851	0.272	0.272	0.000	0.000	0.000	0.000
63	A	126	ALA	0	-0.006	0.003	21.072	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	127	LYS	1	0.854	0.919	12.847	-21.997	-21.997	0.000	0.000	0.000	0.000
65	A	128	SER	0	0.005	-0.013	17.511	0.309	0.309	0.000	0.000	0.000	0.000
66	A	129	LYS	1	0.832	0.906	19.561	-12.942	-12.942	0.000	0.000	0.000	0.000
67	A	130	ALA	0	0.026	0.006	17.582	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	131	LEU	0	0.014	-0.009	13.180	0.133	0.133	0.000	0.000	0.000	0.000
69	A	132	ALA	0	0.005	0.006	16.933	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	133	GLU	-1	-0.843	-0.870	19.915	12.318	12.318	0.000	0.000	0.000	0.000
71	A	134	LEU	0	-0.016	-0.005	13.860	-0.220	-0.220	0.000	0.000	0.000	0.000
72	A	135	GLN	0	0.016	0.012	17.128	0.040	0.040	0.000	0.000	0.000	0.000
73	A	136	GLY	0	0.004	0.011	18.278	-0.331	-0.331	0.000	0.000	0.000	0.000
74	A	137	LEU	0	-0.031	-0.022	18.587	-0.229	-0.229	0.000	0.000	0.000	0.000
75	A	138	GLN	0	-0.065	-0.049	15.213	-0.559	-0.559	0.000	0.000	0.000	0.000
76	A	139	ASN	0	-0.026	0.000	17.774	-0.212	-0.212	0.000	0.000	0.000	0.000
77	A	140	ASN	0	0.003	-0.017	21.016	-0.389	-0.389	0.000	0.000	0.000	0.000
78	A	141	PHE	0	-0.023	-0.011	17.789	-0.412	-0.412	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.842	-0.915	18.474	14.096	14.096	0.000	0.000	0.000	0.000
80	A	143	ASP	-1	-0.854	-0.925	20.936	10.919	10.919	0.000	0.000	0.000	0.000
81	A	144	TYR	0	-0.049	-0.055	23.600	-0.641	-0.641	0.000	0.000	0.000	0.000
82	A	145	VAL	0	0.023	0.020	20.366	-0.428	-0.428	0.000	0.000	0.000	0.000
83	A	146	ASN	0	-0.030	-0.023	21.991	-0.462	-0.462	0.000	0.000	0.000	0.000
84	A	147	ALA	0	-0.023	0.003	25.378	-0.473	-0.473	0.000	0.000	0.000	0.000
85	A	148	LEU	0	-0.006	0.002	25.380	-0.437	-0.437	0.000	0.000	0.000	0.000
86	A	149	ASN	0	-0.042	-0.034	23.166	-0.410	-0.410	0.000	0.000	0.000	0.000
87	A	150	SER	0	-0.076	-0.045	27.612	-0.342	-0.342	0.000	0.000	0.000	0.000
88	A	151	TRP	0	-0.044	-0.037	30.868	-0.412	-0.412	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.816	0.899	25.798	-11.354	-11.354	0.000	0.000	0.000	0.000
90	A	153	LYS	1	0.939	0.983	27.729	-10.201	-10.201	0.000	0.000	0.000	0.000
91	A	154	THR	0	-0.066	-0.024	33.263	-0.268	-0.268	0.000	0.000	0.000	0.000
92	A	155	PRO	0	0.033	0.013	36.374	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	156	LEU	0	0.068	0.020	39.340	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	157	SER	0	-0.011	-0.007	41.487	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	158	LEU	0	-0.013	-0.008	40.713	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	159	ARG	1	0.766	0.885	34.847	-8.292	-8.292	0.000	0.000	0.000	0.000
97	A	160	SER	0	0.006	0.007	40.411	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	161	LYS	1	0.971	0.971	40.466	-6.856	-6.856	0.000	0.000	0.000	0.000
99	A	162	ARG	1	0.974	0.983	37.637	-7.580	-7.580	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.080	-0.039	36.550	0.208	0.208	0.000	0.000	0.000	0.000
101	A	164	GLN	0	0.027	0.014	35.882	0.039	0.039	0.000	0.000	0.000	0.000
102	A	165	ASP	-1	-0.828	-0.902	36.588	7.655	7.655	0.000	0.000	0.000	0.000
103	A	166	ARG	1	0.984	1.001	31.052	-8.952	-8.952	0.000	0.000	0.000	0.000
104	A	167	ILE	0	-0.025	-0.004	29.380	0.237	0.237	0.000	0.000	0.000	0.000
105	A	168	ARG	1	0.842	0.896	31.545	-7.691	-7.691	0.000	0.000	0.000	0.000
106	A	169	GLU	-1	-0.967	-0.955	32.914	8.746	8.746	0.000	0.000	0.000	0.000
107	A	170	LEU	0	0.014	-0.005	28.286	0.177	0.177	0.000	0.000	0.000	0.000
108	A	171	PHE	0	0.004	0.006	27.572	0.364	0.364	0.000	0.000	0.000	0.000
109	A	172	SER	0	-0.012	-0.033	28.672	0.185	0.185	0.000	0.000	0.000	0.000
110	A	173	GLN	0	-0.050	-0.010	28.348	0.284	0.284	0.000	0.000	0.000	0.000
111	A	174	ALA	0	0.077	0.037	24.236	0.228	0.228	0.000	0.000	0.000	0.000
112	A	175	GLU	-1	-0.786	-0.895	25.115	10.806	10.806	0.000	0.000	0.000	0.000
113	A	176	SER	0	-0.001	-0.004	27.055	0.178	0.178	0.000	0.000	0.000	0.000
114	A	177	HIS	0	-0.025	-0.002	23.199	0.029	0.029	0.000	0.000	0.000	0.000
115	A	178	PHE	0	0.030	-0.006	18.513	0.221	0.221	0.000	0.000	0.000	0.000
116	A	179	ARG	1	0.771	0.884	23.552	-10.107	-10.107	0.000	0.000	0.000	0.000
117	A	180	ASN	0	-0.002	-0.004	26.315	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	181	SER	0	0.020	-0.014	21.869	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	182	MET	0	-0.031	-0.005	20.789	0.638	0.638	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.015	0.003	22.240	0.528	0.528	0.000	0.000	0.000	0.000
121	A	184	SER	0	-0.025	-0.011	21.283	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	185	PHE	0	-0.044	-0.024	17.685	0.730	0.730	0.000	0.000	0.000	0.000
123	A	186	ALA	0	-0.019	-0.018	19.075	0.618	0.618	0.000	0.000	0.000	0.000
124	A	187	VAL	0	-0.024	0.008	21.428	-0.719	-0.719	0.000	0.000	0.000	0.000
125	A	188	SER	0	0.016	0.010	22.412	0.270	0.270	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.830	0.911	23.227	-12.885	-12.885	0.000	0.000	0.000	0.000
127	A	190	PHE	0	-0.038	-0.033	18.829	0.413	0.413	0.000	0.000	0.000	0.000
128	A	191	GLU	-1	-0.787	-0.876	18.228	15.089	15.089	0.000	0.000	0.000	0.000
129	A	192	VAL	0	0.003	-0.007	15.748	0.769	0.769	0.000	0.000	0.000	0.000
130	A	193	LEU	0	-0.044	-0.018	13.861	1.259	1.259	0.000	0.000	0.000	0.000
131	A	194	PHE	0	0.024	0.001	13.379	1.676	1.676	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.008	0.022	14.068	0.364	0.364	0.000	0.000	0.000	0.000
133	A	196	PRO	0	0.040	0.017	9.802	-0.816	-0.816	0.000	0.000	0.000	0.000
134	A	197	THR	0	0.002	0.001	11.964	0.369	0.369	0.000	0.000	0.000	0.000
135	A	198	TYR	0	0.017	0.005	13.560	-1.119	-1.119	0.000	0.000	0.000	0.000
136	A	199	ALA	0	0.020	0.013	13.762	-0.968	-0.968	0.000	0.000	0.000	0.000
137	A	200	GLN	0	0.077	0.028	10.551	-2.781	-2.781	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.017	0.016	14.436	-1.040	-1.040	0.000	0.000	0.000	0.000
139	A	202	ALA	0	-0.003	-0.005	17.224	-0.930	-0.930	0.000	0.000	0.000	0.000
140	A	203	ASN	0	0.032	0.022	14.983	-1.724	-1.724	0.000	0.000	0.000	0.000
141	A	204	THR	0	-0.007	0.005	16.275	-0.577	-0.577	0.000	0.000	0.000	0.000
142	A	205	HIS	0	0.027	0.034	18.723	-0.551	-0.551	0.000	0.000	0.000	0.000
143	A	206	LEU	0	-0.010	-0.006	21.943	-0.747	-0.747	0.000	0.000	0.000	0.000
144	A	207	LEU	0	-0.019	-0.004	17.950	-0.655	-0.655	0.000	0.000	0.000	0.000
145	A	208	LEU	0	-0.003	0.027	22.255	-0.493	-0.493	0.000	0.000	0.000	0.000
146	A	209	LEU	0	-0.009	-0.016	24.213	-0.604	-0.604	0.000	0.000	0.000	0.000
147	A	210	LYS	1	0.826	0.916	23.846	-12.956	-12.956	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.744	-0.830	25.716	11.421	11.421	0.000	0.000	0.000	0.000
149	A	212	ALA	0	-0.012	0.000	28.637	-0.390	-0.390	0.000	0.000	0.000	0.000
150	A	213	GLN	0	-0.057	-0.030	31.173	-0.637	-0.637	0.000	0.000	0.000	0.000
151	A	214	VAL	0	-0.029	-0.009	29.393	-0.251	-0.251	0.000	0.000	0.000	0.000
152	A	215	PHE	0	-0.004	-0.013	28.290	-0.223	-0.223	0.000	0.000	0.000	0.000
153	A	216	GLY	0	0.033	0.021	33.718	-0.209	-0.209	0.000	0.000	0.000	0.000
154	A	217	GLU	-1	-0.919	-0.950	35.356	7.446	7.446	0.000	0.000	0.000	0.000
155	A	218	GLU	-1	-0.766	-0.846	34.915	8.435	8.435	0.000	0.000	0.000	0.000
156	A	219	TRP	0	-0.008	-0.013	29.460	-0.154	-0.154	0.000	0.000	0.000	0.000
157	A	220	GLY	0	-0.039	-0.008	36.984	-0.105	-0.105	0.000	0.000	0.000	0.000
158	A	221	TYR	0	-0.034	-0.021	33.319	0.010	0.010	0.000	0.000	0.000	0.000
159	A	222	SER	0	-0.041	-0.042	39.109	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	223	SER	0	0.020	-0.029	40.091	0.181	0.181	0.000	0.000	0.000	0.000
161	A	224	GLU	-1	-0.863	-0.916	40.485	7.372	7.372	0.000	0.000	0.000	0.000
162	A	225	ASP	-1	-0.799	-0.861	37.262	8.120	8.120	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.016	-0.006	35.489	0.308	0.308	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.023	0.015	35.698	0.291	0.291	0.000	0.000	0.000	0.000
165	A	228	GLU	-1	-0.865	-0.931	36.206	8.648	8.648	0.000	0.000	0.000	0.000
166	A	229	PHE	0	-0.031	-0.017	31.335	0.319	0.319	0.000	0.000	0.000	0.000
167	A	230	TYR	0	-0.068	-0.054	31.787	0.234	0.234	0.000	0.000	0.000	0.000
168	A	231	HIS	0	0.031	-0.001	32.976	0.369	0.369	0.000	0.000	0.000	0.000
169	A	232	ARG	1	0.774	0.884	30.450	-9.475	-9.475	0.000	0.000	0.000	0.000
170	A	233	GLN	0	0.045	0.026	27.685	0.055	0.055	0.000	0.000	0.000	0.000
171	A	234	LEU	0	-0.001	0.014	28.393	0.437	0.437	0.000	0.000	0.000	0.000
172	A	235	LYS	1	0.876	0.938	29.707	-9.211	-9.211	0.000	0.000	0.000	0.000
173	A	236	LEU	0	0.003	0.001	26.313	0.120	0.120	0.000	0.000	0.000	0.000
174	A	237	THR	0	-0.010	-0.012	24.731	0.640	0.640	0.000	0.000	0.000	0.000
175	A	238	GLN	0	-0.058	-0.030	25.021	0.248	0.248	0.000	0.000	0.000	0.000
176	A	239	GLN	0	-0.014	-0.007	25.988	0.527	0.527	0.000	0.000	0.000	0.000
177	A	240	TYR	0	0.010	-0.026	21.491	0.324	0.324	0.000	0.000	0.000	0.000
178	A	241	THR	0	0.007	0.000	21.368	1.051	1.051	0.000	0.000	0.000	0.000
179	A	242	ASP	-1	-0.748	-0.871	21.892	12.466	12.466	0.000	0.000	0.000	0.000
180	A	243	HIS	0	-0.031	-0.003	20.035	-0.448	-0.448	0.000	0.000	0.000	0.000
181	A	244	CYS	0	-0.037	-0.021	17.791	0.657	0.657	0.000	0.000	0.000	0.000
182	A	245	VAL	0	0.028	0.012	18.934	0.680	0.680	0.000	0.000	0.000	0.000
183	A	246	ASN	0	-0.027	0.000	20.946	0.237	0.237	0.000	0.000	0.000	0.000
184	A	247	TRP	0	0.078	0.013	19.240	0.073	0.073	0.000	0.000	0.000	0.000
185	A	248	TYR	0	0.004	0.013	14.614	0.179	0.179	0.000	0.000	0.000	0.000
186	A	249	ASN	0	-0.005	-0.014	18.097	0.188	0.188	0.000	0.000	0.000	0.000
187	A	250	VAL	0	-0.034	-0.003	21.266	-0.292	-0.292	0.000	0.000	0.000	0.000
188	A	251	GLY	0	-0.010	-0.014	17.457	-0.211	-0.211	0.000	0.000	0.000	0.000
189	A	252	LEU	0	-0.005	0.009	17.106	0.052	0.052	0.000	0.000	0.000	0.000
190	A	253	ASN	0	-0.020	-0.039	18.716	-0.499	-0.499	0.000	0.000	0.000	0.000
191	A	254	GLY	0	-0.008	0.010	21.094	-0.571	-0.571	0.000	0.000	0.000	0.000
192	A	255	LEU	0	-0.017	0.002	15.371	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	256	ARG	1	0.819	0.920	19.948	-13.941	-13.941	0.000	0.000	0.000	0.000
194	A	257	GLY	0	0.028	0.014	23.009	-0.325	-0.325	0.000	0.000	0.000	0.000
195	A	258	SER	0	-0.020	-0.014	24.977	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	259	THR	0	0.030	0.007	24.259	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	260	TYR	0	0.094	0.048	20.528	0.443	0.443	0.000	0.000	0.000	0.000
198	A	261	ASP	-1	-0.802	-0.888	19.557	17.192	17.192	0.000	0.000	0.000	0.000
199	A	262	ALA	0	0.012	0.012	18.880	0.895	0.895	0.000	0.000	0.000	0.000
200	A	263	TRP	0	0.018	-0.011	17.868	1.065	1.065	0.000	0.000	0.000	0.000
201	A	264	VAL	0	0.016	-0.003	16.086	0.842	0.842	0.000	0.000	0.000	0.000
202	A	265	LYS	1	0.861	0.928	14.388	-16.104	-16.104	0.000	0.000	0.000	0.000
203	A	266	PHE	0	-0.003	-0.001	14.396	1.446	1.446	0.000	0.000	0.000	0.000
204	A	267	ASN	0	-0.026	-0.014	14.526	-0.252	-0.252	0.000	0.000	0.000	0.000
205	A	268	ARG	1	0.851	0.909	6.823	-36.797	-36.797	0.000	0.000	0.000	0.000
206	A	269	PHE	0	0.005	0.004	10.774	2.762	2.762	0.000	0.000	0.000	0.000
207	A	270	ARG	1	0.851	0.916	12.390	-16.492	-16.492	0.000	0.000	0.000	0.000
208	A	271	ARG	1	0.796	0.882	8.490	-31.446	-31.446	0.000	0.000	0.000	0.000
209	A	272	GLU	-1	-0.748	-0.863	6.081	50.784	50.784	0.000	0.000	0.000	0.000
210	A	273	MET	0	0.006	0.010	8.622	2.141	2.141	0.000	0.000	0.000	0.000
211	A	274	THR	0	-0.029	-0.036	11.360	-2.365	-2.365	0.000	0.000	0.000	0.000
212	A	275	LEU	0	-0.014	-0.009	7.379	-0.905	-0.905	0.000	0.000	0.000	0.000
213	A	276	THR	0	-0.050	-0.033	7.133	3.257	3.257	0.000	0.000	0.000	0.000
214	A	277	VAL	0	-0.046	-0.018	9.100	-1.731	-1.731	0.000	0.000	0.000	0.000
215	A	278	LEU	0	-0.034	-0.004	12.924	-1.502	-1.502	0.000	0.000	0.000	0.000
216	A	279	ASP	-1	-0.745	-0.865	12.441	21.627	21.627	0.000	0.000	0.000	0.000
217	A	280	LEU	0	-0.034	-0.009	12.930	-0.847	-0.847	0.000	0.000	0.000	0.000
218	A	281	ILE	0	0.000	-0.003	14.977	-1.306	-1.306	0.000	0.000	0.000	0.000
219	A	282	VAL	0	-0.051	-0.014	17.498	-1.082	-1.082	0.000	0.000	0.000	0.000
220	A	283	LEU	0	-0.018	-0.018	16.415	-0.987	-0.987	0.000	0.000	0.000	0.000
221	A	284	PHE	0	-0.002	0.004	17.620	-0.546	-0.546	0.000	0.000	0.000	0.000
222	A	285	PRO	0	0.002	0.000	21.931	-0.545	-0.545	0.000	0.000	0.000	0.000
223	A	286	PHE	0	-0.008	-0.006	22.355	-0.639	-0.639	0.000	0.000	0.000	0.000
224	A	287	TYR	0	0.024	-0.001	18.688	-0.393	-0.393	0.000	0.000	0.000	0.000
225	A	288	ASP	-1	-0.760	-0.853	25.691	9.586	9.586	0.000	0.000	0.000	0.000
226	A	289	ILE	0	-0.037	-0.020	28.320	-0.197	-0.197	0.000	0.000	0.000	0.000
227	A	290	ARG	1	0.838	0.923	30.613	-9.289	-9.289	0.000	0.000	0.000	0.000
228	A	291	LEU	0	-0.029	-0.004	30.704	-0.236	-0.236	0.000	0.000	0.000	0.000
229	A	292	TYR	0	-0.011	-0.048	29.006	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	293	SER	0	0.010	0.019	30.294	0.275	0.275	0.000	0.000	0.000	0.000
231	A	294	LYS	1	0.829	0.904	31.711	-8.804	-8.804	0.000	0.000	0.000	0.000
232	A	295	GLY	0	0.051	0.051	27.991	0.035	0.035	0.000	0.000	0.000	0.000
233	A	296	VAL	0	-0.068	-0.053	25.664	-0.438	-0.438	0.000	0.000	0.000	0.000
234	A	297	LYS	1	0.835	0.913	25.156	-10.977	-10.977	0.000	0.000	0.000	0.000
235	A	298	THR	0	-0.029	-0.056	21.920	-0.336	-0.336	0.000	0.000	0.000	0.000
236	A	299	GLU	-1	-0.806	-0.910	20.533	13.249	13.249	0.000	0.000	0.000	0.000
237	A	300	LEU	0	-0.004	0.006	15.035	-0.348	-0.348	0.000	0.000	0.000	0.000
238	A	301	THR	0	-0.021	-0.021	18.317	0.413	0.413	0.000	0.000	0.000	0.000
239	A	302	ARG	1	0.728	0.827	12.669	-22.290	-22.290	0.000	0.000	0.000	0.000
240	A	303	ASP	-1	-0.854	-0.899	17.544	15.391	15.391	0.000	0.000	0.000	0.000
241	A	304	ILE	0	-0.008	-0.004	11.653	0.673	0.673	0.000	0.000	0.000	0.000
242	A	305	PHE	0	0.041	0.022	14.728	-0.762	-0.762	0.000	0.000	0.000	0.000
243	A	306	THR	0	0.028	0.027	11.123	1.298	1.298	0.000	0.000	0.000	0.000
244	A	307	ASP	-1	-0.770	-0.843	11.866	25.306	25.306	0.000	0.000	0.000	0.000
245	A	308	PRO	0	-0.011	-0.003	14.548	-0.235	-0.235	0.000	0.000	0.000	0.000
246	A	309	ILE	0	-0.021	-0.001	16.820	0.683	0.683	0.000	0.000	0.000	0.000
247	A	310	PHE	0	0.015	-0.006	17.770	0.459	0.459	0.000	0.000	0.000	0.000
248	A	311	SER	0	0.012	0.017	16.854	0.009	0.009	0.000	0.000	0.000	0.000
249	A	312	LEU	0	-0.002	0.006	18.800	-0.574	-0.574	0.000	0.000	0.000	0.000
250	A	313	ASN	0	0.018	-0.005	21.406	-0.499	-0.499	0.000	0.000	0.000	0.000
251	A	314	THR	0	-0.042	-0.016	22.278	-0.108	-0.108	0.000	0.000	0.000	0.000
252	A	315	LEU	0	0.017	-0.013	24.884	-0.605	-0.605	0.000	0.000	0.000	0.000
253	A	316	GLN	0	0.018	0.013	18.915	-0.175	-0.175	0.000	0.000	0.000	0.000
254	A	317	GLU	-1	-0.934	-0.984	24.052	12.009	12.009	0.000	0.000	0.000	0.000
255	A	318	TYR	0	-0.045	-0.018	27.329	-0.511	-0.511	0.000	0.000	0.000	0.000
256	A	319	GLY	0	0.041	0.030	24.923	-0.175	-0.175	0.000	0.000	0.000	0.000
257	A	320	PRO	0	-0.032	0.000	24.439	-0.413	-0.413	0.000	0.000	0.000	0.000
258	A	321	THR	0	0.011	-0.013	25.487	0.413	0.413	0.000	0.000	0.000	0.000
259	A	322	PHE	0	0.041	0.021	21.249	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	323	LEU	0	0.019	0.010	25.256	0.181	0.181	0.000	0.000	0.000	0.000
261	A	324	SER	0	-0.061	-0.029	27.787	-0.140	-0.140	0.000	0.000	0.000	0.000
262	A	325	ILE	0	0.026	0.029	21.791	-0.084	-0.084	0.000	0.000	0.000	0.000
263	A	326	GLU	-1	-0.737	-0.860	21.799	14.991	14.991	0.000	0.000	0.000	0.000
264	A	327	ASN	0	-0.090	-0.047	25.127	-0.064	-0.064	0.000	0.000	0.000	0.000
265	A	328	SER	0	-0.096	-0.037	26.957	-0.615	-0.615	0.000	0.000	0.000	0.000
266	A	329	ILE	0	-0.017	-0.003	21.379	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	330	ARG	1	0.772	0.868	24.059	-12.668	-12.668	0.000	0.000	0.000	0.000
268	A	331	LYS	1	0.983	1.004	24.542	-9.635	-9.635	0.000	0.000	0.000	0.000
269	A	332	PRO	0	0.016	-0.001	25.455	0.005	0.005	0.000	0.000	0.000	0.000
270	A	333	HIS	1	0.795	0.879	22.940	-13.636	-13.636	0.000	0.000	0.000	0.000
271	A	334	LEU	0	0.004	-0.003	27.002	0.217	0.217	0.000	0.000	0.000	0.000
272	A	335	PHE	0	0.000	0.003	21.196	0.155	0.155	0.000	0.000	0.000	0.000
273	A	336	ASP	-1	-0.791	-0.844	25.371	11.553	11.553	0.000	0.000	0.000	0.000
274	A	337	TYR	0	0.028	0.010	24.023	0.699	0.699	0.000	0.000	0.000	0.000
275	A	338	LEU	0	0.044	0.021	22.834	-0.543	-0.543	0.000	0.000	0.000	0.000
276	A	339	GLN	0	-0.045	-0.040	25.622	0.120	0.120	0.000	0.000	0.000	0.000
277	A	340	GLY	0	0.033	0.017	28.468	-0.245	-0.245	0.000	0.000	0.000	0.000
278	A	341	ILE	0	-0.019	0.005	23.805	0.207	0.207	0.000	0.000	0.000	0.000
279	A	342	GLU	-1	-0.834	-0.901	28.489	8.905	8.905	0.000	0.000	0.000	0.000
280	A	343	PHE	0	0.026	0.007	25.172	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	344	HIS	0	-0.041	-0.045	30.492	-0.480	-0.480	0.000	0.000	0.000	0.000
282	A	345	THR	0	0.027	0.023	32.043	0.382	0.382	0.000	0.000	0.000	0.000
283	A	346	ARG	1	0.854	0.910	33.415	-9.349	-9.349	0.000	0.000	0.000	0.000
284	A	347	LEU	0	0.027	0.025	34.096	0.290	0.290	0.000	0.000	0.000	0.000
285	A	348	GLN	0	-0.010	0.005	31.522	-0.302	-0.302	0.000	0.000	0.000	0.000
286	A	349	PRO	0	-0.022	-0.012	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	350	GLY	0	0.080	0.026	36.988	0.177	0.177	0.000	0.000	0.000	0.000
288	A	351	TYR	0	-0.062	-0.030	37.785	-0.248	-0.248	0.000	0.000	0.000	0.000
289	A	352	PHE	0	-0.006	-0.013	38.674	-0.285	-0.285	0.000	0.000	0.000	0.000
290	A	353	GLY	0	0.033	0.043	41.167	-0.160	-0.160	0.000	0.000	0.000	0.000
291	A	354	LYS	1	0.910	0.937	39.127	-7.926	-7.926	0.000	0.000	0.000	0.000
292	A	355	ASP	-1	-0.785	-0.894	35.747	8.765	8.765	0.000	0.000	0.000	0.000
293	A	356	SER	0	-0.017	-0.007	35.141	0.238	0.238	0.000	0.000	0.000	0.000
294	A	357	PHE	0	-0.032	0.015	29.248	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	358	ASN	0	0.019	-0.008	32.910	-0.227	-0.227	0.000	0.000	0.000	0.000
296	A	359	TYR	0	-0.040	-0.008	28.659	0.338	0.338	0.000	0.000	0.000	0.000
297	A	360	TRP	0	0.017	0.005	22.988	-0.474	-0.474	0.000	0.000	0.000	0.000
298	A	361	SER	0	-0.022	-0.016	28.284	0.294	0.294	0.000	0.000	0.000	0.000
299	A	362	GLY	0	0.046	-0.001	29.717	0.167	0.167	0.000	0.000	0.000	0.000
300	A	363	ASN	0	-0.058	-0.052	26.874	0.065	0.065	0.000	0.000	0.000	0.000
301	A	364	TYR	0	0.014	0.029	30.261	-0.267	-0.267	0.000	0.000	0.000	0.000
302	A	365	VAL	0	-0.003	0.001	25.429	0.246	0.246	0.000	0.000	0.000	0.000
303	A	366	GLU	-1	-0.867	-0.911	28.801	9.236	9.236	0.000	0.000	0.000	0.000
304	A	367	THR	0	0.008	-0.014	26.291	0.196	0.196	0.000	0.000	0.000	0.000
305	A	368	ARG	1	0.905	0.945	28.789	-10.280	-10.280	0.000	0.000	0.000	0.000
306	A	369	PRO	0	-0.021	-0.017	29.199	0.367	0.367	0.000	0.000	0.000	0.000
307	A	370	SER	0	0.005	-0.005	29.387	0.085	0.085	0.000	0.000	0.000	0.000
308	A	371	ILE	0	0.001	0.016	30.360	-0.410	-0.410	0.000	0.000	0.000	0.000
309	A	372	GLY	0	0.062	0.011	32.957	-0.077	-0.077	0.000	0.000	0.000	0.000
310	A	373	SER	0	-0.022	0.003	35.041	-0.371	-0.371	0.000	0.000	0.000	0.000
311	A	374	SER	0	0.018	-0.004	34.566	0.339	0.339	0.000	0.000	0.000	0.000
312	A	375	LYS	1	0.851	0.944	35.910	-8.693	-8.693	0.000	0.000	0.000	0.000
313	A	376	THR	0	0.074	0.029	33.491	0.156	0.156	0.000	0.000	0.000	0.000
314	A	377	ILE	0	-0.070	-0.034	31.318	-0.307	-0.307	0.000	0.000	0.000	0.000
315	A	378	THR	0	0.013	0.013	31.581	0.279	0.279	0.000	0.000	0.000	0.000
316	A	379	SER	0	-0.035	-0.020	29.535	-0.091	-0.091	0.000	0.000	0.000	0.000
317	A	380	PRO	0	0.011	-0.008	30.978	-0.341	-0.341	0.000	0.000	0.000	0.000
318	A	381	PHE	0	0.010	0.019	31.806	0.174	0.174	0.000	0.000	0.000	0.000
319	A	382	TYR	0	0.052	0.030	27.919	-0.102	-0.102	0.000	0.000	0.000	0.000
320	A	383	GLY	0	0.060	0.033	30.420	0.010	0.010	0.000	0.000	0.000	0.000
321	A	384	ASP	-1	-0.863	-0.924	31.050	9.368	9.368	0.000	0.000	0.000	0.000
322	A	385	LYS	1	0.810	0.917	33.801	-8.711	-8.711	0.000	0.000	0.000	0.000
323	A	386	SER	0	-0.034	-0.010	36.035	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	387	THR	0	-0.097	-0.039	36.891	-0.178	-0.178	0.000	0.000	0.000	0.000
325	A	388	GLU	-1	-0.781	-0.882	36.322	8.339	8.339	0.000	0.000	0.000	0.000
326	A	389	PRO	0	-0.035	-0.025	38.065	0.023	0.023	0.000	0.000	0.000	0.000
327	A	390	VAL	0	0.005	0.012	35.344	0.254	0.254	0.000	0.000	0.000	0.000
328	A	391	GLN	0	-0.037	-0.013	32.046	-0.143	-0.143	0.000	0.000	0.000	0.000
329	A	392	LYS	1	0.779	0.875	32.240	-9.166	-9.166	0.000	0.000	0.000	0.000
330	A	393	LEU	0	-0.001	0.020	26.840	-0.136	-0.136	0.000	0.000	0.000	0.000
331	A	394	SER	0	-0.031	-0.038	29.813	-0.068	-0.068	0.000	0.000	0.000	0.000
332	A	395	PHE	0	0.011	-0.003	25.010	0.080	0.080	0.000	0.000	0.000	0.000
333	A	396	ASP	-1	-0.847	-0.905	27.390	10.086	10.086	0.000	0.000	0.000	0.000
334	A	397	GLY	0	-0.013	0.000	29.404	-0.087	-0.087	0.000	0.000	0.000	0.000
335	A	398	GLN	0	-0.095	-0.040	25.517	0.191	0.191	0.000	0.000	0.000	0.000
336	A	399	LYS	1	0.865	0.944	20.917	-13.312	-13.312	0.000	0.000	0.000	0.000
337	A	400	VAL	0	0.005	-0.003	19.063	0.242	0.242	0.000	0.000	0.000	0.000
338	A	401	TYR	0	-0.033	-0.037	16.109	0.585	0.585	0.000	0.000	0.000	0.000
339	A	402	ARG	1	0.829	0.886	14.183	-19.367	-19.367	0.000	0.000	0.000	0.000
340	A	403	THR	0	-0.013	-0.008	15.518	-1.318	-1.318	0.000	0.000	0.000	0.000
341	A	404	ILE	0	-0.006	0.004	15.793	1.308	1.308	0.000	0.000	0.000	0.000
342	A	405	ALA	0	-0.008	0.006	17.816	-1.248	-1.248	0.000	0.000	0.000	0.000
343	A	406	ASN	0	-0.035	-0.020	19.507	0.662	0.662	0.000	0.000	0.000	0.000
344	A	407	THR	0	-0.033	-0.045	22.155	-0.334	-0.334	0.000	0.000	0.000	0.000
345	A	408	ASP	-1	-0.746	-0.866	24.386	10.741	10.741	0.000	0.000	0.000	0.000
346	A	409	VAL	0	-0.019	-0.018	26.640	0.165	0.165	0.000	0.000	0.000	0.000
347	A	410	ALA	0	0.013	0.028	29.347	-0.359	-0.359	0.000	0.000	0.000	0.000
348	A	411	ALA	0	0.012	-0.010	31.971	0.191	0.191	0.000	0.000	0.000	0.000
349	A	412	TRP	0	-0.040	-0.019	33.832	-0.369	-0.369	0.000	0.000	0.000	0.000
350	A	413	PRO	0	0.008	-0.003	36.938	0.118	0.118	0.000	0.000	0.000	0.000
351	A	414	ASN	0	-0.040	-0.017	38.990	0.160	0.160	0.000	0.000	0.000	0.000
352	A	415	GLY	0	0.037	0.023	35.352	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	416	LYS	1	0.807	0.908	33.999	-8.534	-8.534	0.000	0.000	0.000	0.000
354	A	417	VAL	0	0.017	0.015	28.897	-0.104	-0.104	0.000	0.000	0.000	0.000
355	A	418	TYR	0	0.002	-0.001	30.526	0.069	0.069	0.000	0.000	0.000	0.000
356	A	419	LEU	0	0.006	0.005	23.938	0.120	0.120	0.000	0.000	0.000	0.000
357	A	420	GLY	0	0.045	0.015	26.504	-0.295	-0.295	0.000	0.000	0.000	0.000
358	A	421	VAL	0	0.001	0.023	22.653	0.140	0.140	0.000	0.000	0.000	0.000
359	A	422	THR	0	0.042	0.001	25.175	-0.306	-0.306	0.000	0.000	0.000	0.000
360	A	423	LYS	1	0.816	0.910	24.969	-12.971	-12.971	0.000	0.000	0.000	0.000
361	A	424	VAL	0	-0.038	-0.024	20.528	0.656	0.656	0.000	0.000	0.000	0.000
362	A	425	ASP	-1	-0.793	-0.857	21.427	12.534	12.534	0.000	0.000	0.000	0.000
363	A	426	PHE	0	0.023	-0.012	20.373	0.972	0.972	0.000	0.000	0.000	0.000
364	A	427	SER	0	-0.003	0.009	18.872	-0.495	-0.495	0.000	0.000	0.000	0.000
365	A	428	GLN	0	0.025	0.011	20.094	0.733	0.733	0.000	0.000	0.000	0.000
366	A	429	TYR	0	0.008	-0.024	21.574	-0.116	-0.116	0.000	0.000	0.000	0.000
367	A	430	ASP	-1	-0.747	-0.842	23.441	10.531	10.531	0.000	0.000	0.000	0.000
368	A	431	ASP	-1	-0.857	-0.947	24.416	12.628	12.628	0.000	0.000	0.000	0.000
369	A	432	GLN	0	-0.093	-0.038	26.845	-0.270	-0.270	0.000	0.000	0.000	0.000
370	A	433	LYS	1	0.775	0.842	30.215	-10.215	-10.215	0.000	0.000	0.000	0.000
371	A	434	ASN	0	-0.043	0.001	25.655	0.212	0.212	0.000	0.000	0.000	0.000
372	A	435	GLU	-1	-0.853	-0.891	26.663	10.331	10.331	0.000	0.000	0.000	0.000
373	A	436	THR	0	-0.016	-0.026	21.801	0.172	0.172	0.000	0.000	0.000	0.000
374	A	437	SER	0	0.004	0.010	24.357	-0.445	-0.445	0.000	0.000	0.000	0.000
375	A	438	THR	0	-0.015	-0.027	23.153	0.895	0.895	0.000	0.000	0.000	0.000
376	A	439	GLN	0	-0.070	-0.032	24.782	-0.870	-0.870	0.000	0.000	0.000	0.000
377	A	440	THR	0	-0.006	-0.036	24.937	0.477	0.477	0.000	0.000	0.000	0.000
378	A	441	TYR	0	-0.037	-0.021	25.967	-0.510	-0.510	0.000	0.000	0.000	0.000
379	A	442	ASP	-1	-0.814	-0.937	26.849	11.249	11.249	0.000	0.000	0.000	0.000
380	A	443	SER	0	-0.031	-0.019	29.436	-0.429	-0.429	0.000	0.000	0.000	0.000
381	A	444	LYS	1	0.831	0.891	31.576	-9.973	-9.973	0.000	0.000	0.000	0.000
382	A	445	ARG	1	0.830	0.923	33.353	-8.964	-8.964	0.000	0.000	0.000	0.000
383	A	446	ASN	0	-0.013	-0.003	30.010	0.207	0.207	0.000	0.000	0.000	0.000
384	A	447	ASN	0	-0.048	-0.042	31.355	-0.621	-0.621	0.000	0.000	0.000	0.000
385	A	448	GLY	0	-0.019	-0.005	29.397	-0.161	-0.161	0.000	0.000	0.000	0.000
386	A	449	HIS	0	-0.029	-0.004	24.331	0.096	0.096	0.000	0.000	0.000	0.000
387	A	450	VAL	0	-0.009	0.018	21.490	0.154	0.154	0.000	0.000	0.000	0.000
388	A	451	SER	0	0.033	0.010	17.928	-0.095	-0.095	0.000	0.000	0.000	0.000
389	A	452	ALA	0	-0.032	-0.024	17.977	-0.096	-0.096	0.000	0.000	0.000	0.000
390	A	453	GLN	0	-0.012	-0.004	13.145	0.618	0.618	0.000	0.000	0.000	0.000
391	A	454	ASP	-1	-0.709	-0.831	12.453	21.154	21.154	0.000	0.000	0.000	0.000
392	A	455	SER	0	0.021	0.010	11.699	1.175	1.175	0.000	0.000	0.000	0.000
393	A	456	ILE	0	-0.026	-0.020	9.338	2.060	2.060	0.000	0.000	0.000	0.000
394	A	457	ASP	-1	-0.902	-0.940	7.107	36.684	36.684	0.000	0.000	0.000	0.000
395	A	458	GLN	0	-0.095	-0.072	6.484	2.619	2.619	0.000	0.000	0.000	0.000
396	A	459	LEU	0	-0.056	-0.025	7.070	1.599	1.599	0.000	0.000	0.000	0.000
397	A	460	PRO	0	0.046	0.044	4.037	-4.933	-4.685	0.000	-0.069	-0.180	0.000
398	A	461	PRO	0	-0.006	0.005	7.388	-1.887	-1.887	0.000	0.000	0.000	0.000
399	A	462	GLU	-1	-0.763	-0.863	8.156	24.765	24.765	0.000	0.000	0.000	0.000
400	A	463	THR	0	-0.061	-0.027	9.654	-0.927	-0.927	0.000	0.000	0.000	0.000
401	A	464	THR	0	-0.016	-0.015	7.592	1.088	1.088	0.000	0.000	0.000	0.000
402	A	465	ASP	-1	-0.907	-0.947	10.376	20.037	20.037	0.000	0.000	0.000	0.000
403	A	466	GLU	-1	-0.799	-0.877	13.830	14.308	14.308	0.000	0.000	0.000	0.000
404	A	467	PRO	0	-0.036	-0.004	14.975	0.880	0.880	0.000	0.000	0.000	0.000
405	A	468	LEU	0	0.066	0.036	12.149	0.197	0.197	0.000	0.000	0.000	0.000
406	A	469	GLU	-1	-0.829	-0.923	15.198	16.391	16.391	0.000	0.000	0.000	0.000
407	A	470	LYS	1	0.762	0.852	17.642	-15.811	-15.811	0.000	0.000	0.000	0.000
408	A	471	ALA	0	0.003	0.007	13.339	-0.160	-0.160	0.000	0.000	0.000	0.000
409	A	472	TYR	0	-0.026	0.002	12.855	2.012	2.012	0.000	0.000	0.000	0.000
410	A	473	SER	0	0.032	0.006	9.510	-1.546	-1.546	0.000	0.000	0.000	0.000
411	A	474	HIS	0	-0.034	-0.021	10.705	-1.877	-1.877	0.000	0.000	0.000	0.000
412	A	475	GLN	0	0.035	0.038	14.239	-0.894	-0.894	0.000	0.000	0.000	0.000
413	A	476	LEU	0	-0.010	0.002	17.560	0.140	0.140	0.000	0.000	0.000	0.000
414	A	477	ASN	0	-0.110	-0.067	18.997	-0.792	-0.792	0.000	0.000	0.000	0.000
415	A	478	TYR	0	0.032	-0.013	20.839	-1.074	-1.074	0.000	0.000	0.000	0.000
416	A	479	ALA	0	0.022	0.006	21.080	0.789	0.789	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.808	-0.890	22.967	12.103	12.103	0.000	0.000	0.000	0.000
418	A	481	CYS	0	-0.037	-0.002	23.800	0.668	0.668	0.000	0.000	0.000	0.000
419	A	482	PHE	0	0.029	0.018	23.384	-0.531	-0.531	0.000	0.000	0.000	0.000
420	A	483	LEU	0	-0.001	-0.007	26.878	0.118	0.118	0.000	0.000	0.000	0.000
421	A	484	MET	0	-0.029	0.010	26.522	0.340	0.340	0.000	0.000	0.000	0.000
422	A	485	GLN	0	-0.042	-0.029	29.124	-0.860	-0.860	0.000	0.000	0.000	0.000
423	A	486	ASP	-1	-0.806	-0.903	32.121	9.252	9.252	0.000	0.000	0.000	0.000
424	A	487	ARG	1	0.943	0.960	34.126	-8.431	-8.431	0.000	0.000	0.000	0.000
425	A	488	ARG	1	0.837	0.925	30.106	-10.197	-10.197	0.000	0.000	0.000	0.000
426	A	489	GLY	0	0.074	0.035	29.639	0.169	0.169	0.000	0.000	0.000	0.000
427	A	490	THR	0	-0.073	-0.043	27.819	-0.063	-0.063	0.000	0.000	0.000	0.000
428	A	491	ILE	0	0.035	0.008	21.344	0.198	0.198	0.000	0.000	0.000	0.000
429	A	492	PRO	0	0.010	0.009	22.031	-0.054	-0.054	0.000	0.000	0.000	0.000
430	A	493	PHE	0	-0.009	0.000	19.263	0.907	0.907	0.000	0.000	0.000	0.000
431	A	494	PHE	0	0.019	-0.004	16.924	-1.100	-1.100	0.000	0.000	0.000	0.000
432	A	495	THR	0	-0.013	-0.004	17.398	0.505	0.505	0.000	0.000	0.000	0.000
433	A	496	TRP	0	0.002	-0.006	14.612	-0.686	-0.686	0.000	0.000	0.000	0.000
434	A	497	THR	0	0.009	0.001	16.744	0.200	0.200	0.000	0.000	0.000	0.000
435	A	498	HIS	0	0.073	0.061	13.005	-1.041	-1.041	0.000	0.000	0.000	0.000
436	A	499	ARG	1	0.825	0.892	14.951	-20.215	-20.215	0.000	0.000	0.000	0.000
437	A	500	SER	0	-0.067	-0.053	17.187	-1.159	-1.159	0.000	0.000	0.000	0.000
438	A	501	VAL	0	-0.074	-0.022	19.261	-0.902	-0.902	0.000	0.000	0.000	0.000
439	A	502	ASP	-1	-0.720	-0.832	21.753	11.128	11.128	0.000	0.000	0.000	0.000
440	A	503	PHE	0	-0.026	-0.011	25.135	-0.342	-0.342	0.000	0.000	0.000	0.000
441	A	504	PHE	0	0.018	-0.007	27.272	-0.424	-0.424	0.000	0.000	0.000	0.000
442	A	505	ASN	0	-0.043	-0.002	29.103	0.010	0.010	0.000	0.000	0.000	0.000
443	A	506	THR	0	-0.010	-0.016	29.320	-0.476	-0.476	0.000	0.000	0.000	0.000
444	A	507	ILE	0	-0.012	-0.003	30.401	0.344	0.344	0.000	0.000	0.000	0.000
445	A	508	ASP	-1	-0.804	-0.890	29.934	10.261	10.261	0.000	0.000	0.000	0.000
446	A	509	ALA	0	0.000	-0.008	32.274	-0.202	-0.202	0.000	0.000	0.000	0.000
447	A	510	GLU	-1	-0.866	-0.926	33.473	8.310	8.310	0.000	0.000	0.000	0.000
448	A	511	LYS	1	0.810	0.905	27.302	-10.916	-10.916	0.000	0.000	0.000	0.000
449	A	512	ILE	0	-0.007	-0.003	30.461	-0.293	-0.293	0.000	0.000	0.000	0.000
450	A	513	THR	0	-0.008	-0.003	29.070	0.438	0.438	0.000	0.000	0.000	0.000
451	A	514	GLN	0	-0.010	0.000	25.595	0.093	0.093	0.000	0.000	0.000	0.000
452	A	515	LEU	0	0.001	0.001	28.088	0.195	0.195	0.000	0.000	0.000	0.000
453	A	516	PRO	0	0.030	0.007	24.672	-0.350	-0.350	0.000	0.000	0.000	0.000
454	A	517	VAL	0	-0.001	0.000	27.536	-0.192	-0.192	0.000	0.000	0.000	0.000
455	A	518	VAL	0	0.034	0.007	24.905	-0.332	-0.332	0.000	0.000	0.000	0.000
456	A	519	LYS	1	0.800	0.911	25.262	-11.826	-11.826	0.000	0.000	0.000	0.000
457	A	520	ALA	0	0.016	0.026	29.038	-0.266	-0.266	0.000	0.000	0.000	0.000
458	A	521	TYR	0	-0.072	-0.044	31.793	0.192	0.192	0.000	0.000	0.000	0.000
459	A	522	ALA	0	-0.082	-0.059	34.354	-0.158	-0.158	0.000	0.000	0.000	0.000
460	A	523	LEU	0	0.033	0.019	33.112	0.101	0.101	0.000	0.000	0.000	0.000
461	A	524	SER	0	-0.010	-0.013	37.533	-0.221	-0.221	0.000	0.000	0.000	0.000
462	A	525	SER	0	0.017	-0.016	39.462	0.195	0.195	0.000	0.000	0.000	0.000
463	A	526	GLY	0	0.068	0.063	40.476	0.088	0.088	0.000	0.000	0.000	0.000
464	A	527	ALA	0	0.016	0.012	36.352	0.067	0.067	0.000	0.000	0.000	0.000
465	A	528	SER	0	-0.027	-0.026	33.412	-0.166	-0.166	0.000	0.000	0.000	0.000
466	A	529	ILE	0	-0.017	0.006	27.609	-0.019	-0.019	0.000	0.000	0.000	0.000
467	A	530	ILE	0	-0.044	-0.027	28.783	-0.142	-0.142	0.000	0.000	0.000	0.000
468	A	531	GLU	-1	-0.908	-0.955	22.620	13.922	13.922	0.000	0.000	0.000	0.000
469	A	532	GLY	0	-0.010	0.005	23.701	-0.413	-0.413	0.000	0.000	0.000	0.000
470	A	533	PRO	0	0.001	0.000	23.237	0.365	0.365	0.000	0.000	0.000	0.000
471	A	534	GLY	0	0.038	0.026	20.156	0.202	0.202	0.000	0.000	0.000	0.000
472	A	535	PHE	0	-0.004	-0.010	19.557	0.745	0.745	0.000	0.000	0.000	0.000
473	A	536	THR	0	-0.007	-0.015	21.514	-0.224	-0.224	0.000	0.000	0.000	0.000
474	A	537	GLY	0	0.058	0.032	18.552	-0.331	-0.331	0.000	0.000	0.000	0.000
475	A	538	GLY	0	-0.007	-0.008	19.589	0.349	0.349	0.000	0.000	0.000	0.000
476	A	539	ASN	0	-0.011	0.002	21.758	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	540	LEU	0	0.026	0.027	24.744	-0.164	-0.164	0.000	0.000	0.000	0.000
478	A	541	LEU	0	-0.032	-0.010	28.208	-0.072	-0.072	0.000	0.000	0.000	0.000
479	A	542	PHE	0	-0.003	-0.009	31.775	-0.034	-0.034	0.000	0.000	0.000	0.000
480	A	543	LEU	0	-0.039	-0.023	34.248	-0.072	-0.072	0.000	0.000	0.000	0.000
481	A	544	LYS	1	0.853	0.931	36.400	-8.731	-8.731	0.000	0.000	0.000	0.000
482	A	545	GLU	-1	-0.918	-0.966	40.846	7.038	7.038	0.000	0.000	0.000	0.000
483	A	546	SER	0	-0.037	-0.034	42.675	0.197	0.197	0.000	0.000	0.000	0.000
484	A	547	SER	0	0.015	0.007	43.048	-0.159	-0.159	0.000	0.000	0.000	0.000
485	A	548	ASN	0	0.021	0.007	44.238	0.165	0.165	0.000	0.000	0.000	0.000
486	A	549	SER	0	-0.034	-0.043	42.267	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	550	ILE	0	-0.011	0.037	37.462	0.060	0.060	0.000	0.000	0.000	0.000
488	A	551	ALA	0	0.019	0.002	35.442	0.208	0.208	0.000	0.000	0.000	0.000
489	A	552	LYS	1	0.895	0.963	36.742	-7.855	-7.855	0.000	0.000	0.000	0.000
490	A	553	PHE	0	0.040	0.017	31.358	0.206	0.206	0.000	0.000	0.000	0.000
491	A	554	LYS	1	0.868	0.971	35.309	-8.464	-8.464	0.000	0.000	0.000	0.000
492	A	555	VAL	0	-0.016	-0.009	33.818	0.343	0.343	0.000	0.000	0.000	0.000
493	A	556	THR	0	-0.001	-0.016	33.120	-0.365	-0.365	0.000	0.000	0.000	0.000
494	A	557	LEU	0	-0.004	0.000	34.436	0.195	0.195	0.000	0.000	0.000	0.000
495	A	558	ASN	0	0.039	0.028	34.458	-0.347	-0.347	0.000	0.000	0.000	0.000
496	A	559	SER	0	0.066	0.001	37.570	-0.042	-0.042	0.000	0.000	0.000	0.000
497	A	560	ALA	0	0.019	0.018	38.364	-0.167	-0.167	0.000	0.000	0.000	0.000
498	A	561	ALA	0	0.006	-0.008	36.359	-0.092	-0.092	0.000	0.000	0.000	0.000
499	A	562	LEU	0	-0.017	0.003	38.467	-0.037	-0.037	0.000	0.000	0.000	0.000
500	A	563	LEU	0	-0.023	-0.002	41.689	-0.168	-0.168	0.000	0.000	0.000	0.000
501	A	564	GLN	0	-0.072	-0.010	38.548	-0.318	-0.318	0.000	0.000	0.000	0.000
502	A	565	ARG	1	0.842	0.899	41.913	-6.964	-6.964	0.000	0.000	0.000	0.000
503	A	566	TYR	0	-0.030	-0.036	36.320	0.209	0.209	0.000	0.000	0.000	0.000
504	A	567	ARG	1	0.905	0.952	38.466	-8.249	-8.249	0.000	0.000	0.000	0.000
505	A	568	VAL	0	0.011	0.005	36.917	0.217	0.217	0.000	0.000	0.000	0.000
506	A	569	ARG	1	0.809	0.919	32.276	-9.794	-9.794	0.000	0.000	0.000	0.000
507	A	570	ILE	0	-0.015	-0.012	34.250	0.127	0.127	0.000	0.000	0.000	0.000
508	A	571	ARG	1	0.900	0.963	26.633	-11.748	-11.748	0.000	0.000	0.000	0.000
509	A	572	TYR	0	-0.063	-0.055	31.859	0.127	0.127	0.000	0.000	0.000	0.000
510	A	573	ALA	0	0.089	0.056	32.522	0.107	0.107	0.000	0.000	0.000	0.000
511	A	574	SER	0	0.003	-0.029	34.453	-0.090	-0.090	0.000	0.000	0.000	0.000
512	A	575	THR	0	0.027	0.004	38.003	0.053	0.053	0.000	0.000	0.000	0.000
513	A	576	THR	0	-0.053	-0.052	40.608	-0.185	-0.185	0.000	0.000	0.000	0.000
514	A	577	ASN	0	-0.029	0.001	42.388	0.233	0.233	0.000	0.000	0.000	0.000
515	A	578	LEU	0	-0.020	0.001	42.644	-0.117	-0.117	0.000	0.000	0.000	0.000
516	A	579	ARG	1	0.816	0.890	44.038	-6.331	-6.331	0.000	0.000	0.000	0.000
517	A	580	LEU	0	0.031	0.018	38.388	0.013	0.013	0.000	0.000	0.000	0.000
518	A	581	PHE	0	-0.028	-0.030	42.660	-0.169	-0.169	0.000	0.000	0.000	0.000
519	A	582	VAL	0	0.014	0.005	39.609	0.198	0.198	0.000	0.000	0.000	0.000
520	A	583	GLN	0	0.006	0.007	42.124	-0.294	-0.294	0.000	0.000	0.000	0.000
521	A	584	ASN	0	0.031	0.002	41.926	0.075	0.075	0.000	0.000	0.000	0.000
522	A	585	SER	0	-0.027	-0.025	43.239	-0.146	-0.146	0.000	0.000	0.000	0.000
523	A	586	ASN	0	-0.048	-0.008	44.882	-0.167	-0.167	0.000	0.000	0.000	0.000
524	A	587	ASN	0	-0.047	-0.024	46.632	-0.181	-0.181	0.000	0.000	0.000	0.000
525	A	588	ASP	-1	-0.740	-0.832	45.110	6.837	6.837	0.000	0.000	0.000	0.000
526	A	589	PHE	0	-0.003	-0.017	46.062	0.119	0.119	0.000	0.000	0.000	0.000
527	A	590	LEU	0	-0.034	-0.012	42.160	-0.078	-0.078	0.000	0.000	0.000	0.000
528	A	591	VAL	0	-0.009	-0.012	45.119	0.037	0.037	0.000	0.000	0.000	0.000
529	A	592	ILE	0	-0.020	-0.013	39.506	-0.009	-0.009	0.000	0.000	0.000	0.000
530	A	593	TYR	0	0.001	-0.004	42.935	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	594	ILE	0	0.003	0.016	38.785	0.105	0.105	0.000	0.000	0.000	0.000
532	A	595	ASN	0	0.018	-0.005	40.501	-0.411	-0.411	0.000	0.000	0.000	0.000
533	A	596	LYS	1	0.888	0.954	40.067	-7.385	-7.385	0.000	0.000	0.000	0.000
534	A	597	THR	0	-0.038	-0.032	35.180	-0.123	-0.123	0.000	0.000	0.000	0.000
535	A	598	MET	0	-0.021	0.007	33.833	0.217	0.217	0.000	0.000	0.000	0.000
536	A	599	ASN	0	-0.029	-0.033	37.675	-0.540	-0.540	0.000	0.000	0.000	0.000
537	A	600	LYS	1	0.823	0.887	38.242	-7.118	-7.118	0.000	0.000	0.000	0.000
538	A	601	ASP	-1	-0.905	-0.956	38.398	8.193	8.193	0.000	0.000	0.000	0.000
539	A	602	ASP	-1	-0.802	-0.866	34.962	8.966	8.966	0.000	0.000	0.000	0.000
540	A	603	ASP	-1	-0.892	-0.951	30.270	10.394	10.394	0.000	0.000	0.000	0.000
541	A	604	LEU	0	-0.056	-0.030	28.850	-0.058	-0.058	0.000	0.000	0.000	0.000
542	A	605	THR	0	0.025	0.003	27.761	0.420	0.420	0.000	0.000	0.000	0.000
543	A	606	TYR	0	0.008	-0.004	25.355	-0.232	-0.232	0.000	0.000	0.000	0.000
544	A	607	GLN	0	-0.027	-0.027	27.916	-0.362	-0.362	0.000	0.000	0.000	0.000
545	A	608	THR	0	-0.043	-0.014	30.774	-0.328	-0.328	0.000	0.000	0.000	0.000
546	A	609	PHE	0	-0.051	-0.023	29.040	-0.149	-0.149	0.000	0.000	0.000	0.000
547	A	610	ASP	-1	-0.841	-0.904	31.815	8.835	8.835	0.000	0.000	0.000	0.000
548	A	611	LEU	0	-0.072	-0.053	30.999	0.173	0.173	0.000	0.000	0.000	0.000
549	A	612	ALA	0	0.039	0.042	34.952	-0.229	-0.229	0.000	0.000	0.000	0.000
550	A	613	THR	0	-0.017	-0.046	37.772	0.125	0.125	0.000	0.000	0.000	0.000
551	A	614	THR	0	0.006	0.005	40.057	-0.219	-0.219	0.000	0.000	0.000	0.000
552	A	615	ASN	0	0.004	-0.008	42.917	0.166	0.166	0.000	0.000	0.000	0.000
553	A	616	SER	0	-0.010	0.012	45.639	-0.110	-0.110	0.000	0.000	0.000	0.000
554	A	617	ASN	0	-0.017	-0.019	43.395	0.166	0.166	0.000	0.000	0.000	0.000
555	A	618	MET	0	-0.027	0.003	40.869	-0.099	-0.099	0.000	0.000	0.000	0.000
556	A	619	GLY	0	0.012	0.006	42.838	0.115	0.115	0.000	0.000	0.000	0.000
557	A	620	PHE	0	-0.007	-0.016	38.875	0.037	0.037	0.000	0.000	0.000	0.000
558	A	621	SER	0	0.039	0.012	43.074	-0.113	-0.113	0.000	0.000	0.000	0.000
559	A	622	GLY	0	-0.027	-0.005	44.343	-0.011	-0.011	0.000	0.000	0.000	0.000
560	A	623	ASP	-1	-0.783	-0.907	40.263	7.779	7.779	0.000	0.000	0.000	0.000
561	A	624	LYS	1	0.920	0.972	39.901	-6.567	-6.567	0.000	0.000	0.000	0.000
562	A	625	ASN	0	0.025	0.015	39.011	-0.326	-0.326	0.000	0.000	0.000	0.000
563	A	626	GLU	-1	-0.814	-0.899	38.769	8.356	8.356	0.000	0.000	0.000	0.000
564	A	627	LEU	0	0.001	-0.003	35.925	-0.170	-0.170	0.000	0.000	0.000	0.000
565	A	628	ILE	0	-0.039	-0.030	38.751	0.141	0.141	0.000	0.000	0.000	0.000
566	A	629	ILE	0	0.028	0.019	36.557	-0.063	-0.063	0.000	0.000	0.000	0.000
567	A	630	GLY	0	0.013	-0.010	39.999	-0.044	-0.044	0.000	0.000	0.000	0.000
568	A	631	ALA	0	0.005	0.008	42.131	0.123	0.123	0.000	0.000	0.000	0.000
569	A	632	GLU	-1	-0.774	-0.852	44.142	6.484	6.484	0.000	0.000	0.000	0.000
570	A	633	SER	0	-0.001	-0.003	46.086	0.124	0.124	0.000	0.000	0.000	0.000
571	A	634	PHE	0	0.011	0.014	41.678	-0.081	-0.081	0.000	0.000	0.000	0.000
572	A	635	VAL	0	0.006	0.008	47.002	-0.045	-0.045	0.000	0.000	0.000	0.000
573	A	636	SER	0	0.060	0.018	44.429	0.139	0.139	0.000	0.000	0.000	0.000
574	A	637	ASN	0	0.022	0.000	42.897	-0.197	-0.197	0.000	0.000	0.000	0.000
575	A	638	GLU	-1	-0.833	-0.854	42.245	7.461	7.461	0.000	0.000	0.000	0.000
576	A	639	LYS	1	0.858	0.935	35.208	-9.031	-9.031	0.000	0.000	0.000	0.000
577	A	640	ILE	0	0.005	0.004	37.315	-0.032	-0.032	0.000	0.000	0.000	0.000
578	A	641	TYR	0	0.009	-0.005	31.838	0.071	0.071	0.000	0.000	0.000	0.000
579	A	642	ILE	0	0.004	-0.006	32.348	-0.119	-0.119	0.000	0.000	0.000	0.000
580	A	643	ASP	-1	-0.758	-0.868	26.296	12.494	12.494	0.000	0.000	0.000	0.000
581	A	644	LYS	1	0.790	0.893	23.847	-12.578	-12.578	0.000	0.000	0.000	0.000
582	A	645	ILE	0	0.010	0.022	29.775	-0.370	-0.370	0.000	0.000	0.000	0.000
583	A	646	GLU	-1	-0.762	-0.866	29.777	10.900	10.900	0.000	0.000	0.000	0.000
584	A	647	PHE	0	0.000	0.002	32.641	-0.395	-0.395	0.000	0.000	0.000	0.000
585	A	648	ILE	0	0.020	-0.006	33.774	0.262	0.262	0.000	0.000	0.000	0.000
586	A	649	PRO	0	0.022	0.016	35.202	-0.296	-0.296	0.000	0.000	0.000	0.000
587	A	650	VAL	0	-0.051	-0.025	38.286	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	651	GLN	0	-0.003	0.006	38.254	-0.089	-0.089	0.000	0.000	0.000	0.000
589	A	652	LEU	0	-0.035	-0.008	42.869	-0.101	-0.101	0.000	0.000	0.000	0.000

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