FMO DATABASE

FMODB ID: 3Q3QL

Calculation Name: 3MI6-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q03PP7

Base Structure: X-ray

Registration Date: 2021-09-07

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	744
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-20123586.523886
FMO2-HF: Nuclear repulsion	19823946.098644
FMO2-HF: Total energy	-299640.425241
FMO2-MP2: Total energy	-300514.806786

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:1:ACE )

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

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.
-5.509	-2.069	3.012	-3.119	-3.332	-0.02

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.022

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	3	ILE	0	-0.022	-0.007	3.834	1.312	2.073	-0.007	-0.384	-0.370	0.000
4	A	4	HIS	0	-0.063	-0.026	4.024	0.239	0.322	0.000	-0.016	-0.067	0.000
5	A	5	VAL	0	0.047	0.021	8.819	0.106	0.106	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.019	0.001	12.624	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.802	-0.893	15.318	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.059	-0.022	18.430	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.075	-0.043	18.195	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.006	0.013	18.094	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.038	-0.027	13.671	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.012	0.010	12.526	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.038	0.026	7.580	0.189	0.189	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	0.012	7.000	-0.185	-0.185	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.017	-0.008	2.997	0.238	0.681	0.183	-0.246	-0.380	-0.001
16	A	16	THR	0	-0.086	-0.070	2.612	-1.704	-1.259	1.922	-1.503	-0.863	-0.014
17	A	17	ASP	-1	-0.831	-0.933	3.259	3.297	4.065	0.178	-0.327	-0.619	-0.002
18	A	18	HIS	1	0.764	0.825	4.220	-0.988	-0.929	0.000	-0.009	-0.050	0.000
19	A	19	THR	0	-0.036	-0.026	6.159	-0.299	-0.299	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.001	-0.022	6.382	0.361	0.361	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.045	-0.059	8.601	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.034	-0.016	10.407	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.024	0.013	12.623	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.006	0.000	15.559	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.006	0.016	18.244	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.014	0.007	21.307	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.920	0.952	24.401	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.016	27.407	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	0.008	26.375	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.858	-0.936	25.165	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.020	0.002	19.916	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.005	-0.010	20.435	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.021	-0.007	15.610	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.042	-0.035	15.671	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.100	-0.109	11.683	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.060	0.027	10.735	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.035	0.019	12.251	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.013	0.007	11.064	0.076	0.076	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.882	0.979	2.722	-6.140	-5.685	0.485	-0.411	-0.529	-0.002
40	A	40	ILE	0	-0.023	-0.002	8.666	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.002	-0.014	8.674	0.090	0.090	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.032	0.033	7.213	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.005	0.002	9.943	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.046	-0.020	13.694	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.044	0.009	16.054	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.026	-0.004	11.901	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.022	0.000	18.180	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.025	-0.008	21.325	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.062	0.037	17.011	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.042	0.002	20.028	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.058	-0.032	22.610	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.013	-0.003	26.008	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.942	-0.978	28.909	0.041	0.041	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.037	-0.005	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.845	0.930	32.805	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.936	36.591	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.069	-0.032	39.354	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.011	-0.001	35.465	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.001	0.001	36.849	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.021	-0.002	35.619	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.081	-0.032	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.008	-0.012	35.109	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.832	-0.922	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.992	-0.982	37.428	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.127	-0.070	33.450	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.083	0.052	35.058	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.057	0.002	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.008	0.018	27.611	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.049	-0.006	31.433	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.000	-0.001	29.737	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.003	0.009	29.778	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.016	-0.001	29.421	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.043	-0.015	24.807	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.846	0.938	20.006	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	0.006	22.567	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.787	-0.845	17.362	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.019	-0.032	21.044	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.011	0.022	23.821	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.055	0.032	27.236	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.008	0.013	30.738	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.011	-0.022	33.873	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.858	0.927	32.993	0.025	0.025	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.023	0.006	34.439	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.801	-0.881	29.371	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.046	-0.047	32.966	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.850	0.946	26.993	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.029	-0.024	30.280	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.019	0.019	29.259	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.037	0.026	25.315	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.025	-0.032	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.001	-0.018	29.731	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.032	0.022	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.036	35.370	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.018	-0.006	39.166	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.060	0.015	41.122	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.020	-0.013	44.006	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.040	0.033	44.497	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.092	-0.047	40.769	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.976	0.973	37.983	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.029	0.011	36.628	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.005	-0.004	31.333	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.896	-0.967	32.192	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.033	0.020	26.177	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.041	-0.017	27.838	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.020	0.005	20.312	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.869	-0.885	24.491	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.799	0.870	22.614	0.141	0.141	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.030	-0.049	15.188	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.012	-0.001	17.743	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.011	-0.004	10.482	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.034	-0.008	14.361	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.007	-0.007	11.764	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.047	0.030	11.715	0.100	0.100	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.771	0.874	13.058	0.236	0.236	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.006	0.001	15.076	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.875	0.939	18.862	0.163	0.163	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.019	-0.010	21.253	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.040	-0.032	23.336	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.034	-0.018	26.877	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.001	0.010	25.454	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.009	0.026	24.679	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.075	-0.032	20.511	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.019	-0.007	15.805	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.042	-0.026	16.729	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.836	-0.945	12.013	-0.528	-0.528	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.844	-0.906	14.805	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.058	-0.041	13.979	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.952	-0.957	13.197	-0.410	-0.410	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.792	-0.871	10.566	-0.302	-0.302	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.865	-0.909	6.157	-1.026	-1.026	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.023	-0.002	6.877	-0.521	-0.521	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.031	0.014	6.906	-0.556	-0.556	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.004	-0.017	9.949	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.050	-0.011	12.223	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.011	0.011	13.901	0.042	0.042	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.009	-0.011	16.769	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.005	-0.003	19.376	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.034	-0.020	21.447	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.001	-0.013	26.022	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.738	-0.863	29.756	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.844	0.928	31.726	0.041	0.041	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.068	-0.014	34.783	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.026	-0.047	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.002	0.010	35.109	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.058	-0.027	30.583	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.007	0.006	28.661	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.030	-0.008	24.446	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.863	-0.927	21.839	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.037	-0.024	19.092	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.028	-0.031	17.089	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.001	-0.015	12.498	0.025	0.025	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.010	-0.005	11.465	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.032	-0.003	4.481	0.155	0.217	0.000	-0.015	-0.047	0.000
154	A	154	PHE	0	0.068	0.016	7.824	-0.184	-0.184	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.013	0.002	2.817	0.059	0.304	0.251	-0.200	-0.296	-0.001
156	A	156	HIS	1	0.833	0.883	4.498	0.837	0.956	0.000	-0.008	-0.111	0.000
157	A	157	GLN	0	-0.027	-0.014	7.004	0.044	0.044	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.724	-0.756	6.916	0.841	0.841	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.029	0.038	8.191	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.036	-0.012	8.887	-0.136	-0.136	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.024	-0.005	10.947	0.059	0.059	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.877	0.944	14.108	0.047	0.047	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.042	0.035	16.733	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.048	0.040	20.011	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.942	0.983	22.783	0.138	0.138	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.022	0.008	25.104	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.019	-0.019	27.913	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.020	0.021	30.480	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.014	0.009	32.558	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.004	0.005	35.203	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.014	-0.009	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.995	-0.997	40.542	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.925	0.950	39.943	0.032	0.032	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.017	0.027	35.471	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.000	0.006	37.806	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.001	0.000	31.111	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.018	0.021	34.791	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.934	0.975	30.262	0.026	0.026	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.018	0.000	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.041	0.007	25.409	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.024	-0.063	21.609	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.018	18.945	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.042	0.021	20.633	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.033	-0.001	16.863	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.708	-0.818	20.021	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.020	-0.028	17.986	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.020	-0.023	20.349	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.774	-0.861	23.384	0.096	0.096	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.066	0.026	24.825	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.109	-0.043	26.335	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.022	-0.009	20.778	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.802	-0.890	25.989	0.057	0.057	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.010	-0.015	25.960	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.023	-0.015	24.916	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.024	-0.021	26.375	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.000	-0.009	25.612	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.020	-0.012	30.398	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.005	-0.002	33.986	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.098	-0.055	37.159	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.012	0.000	38.859	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.027	-0.005	40.278	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	1.015	1.009	38.862	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.797	-0.900	34.302	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.837	0.907	29.240	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.079	0.052	31.740	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.025	0.003	28.095	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.037	-0.013	31.175	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.808	0.876	26.472	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.025	-0.017	30.480	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.024	0.037	30.347	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.001	0.010	26.274	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.853	0.933	30.743	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.006	-0.011	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.000	-0.001	33.588	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	MET	0	0.010	0.001	31.541	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.035	-0.010	30.413	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.017	-0.001	30.427	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.003	0.025	28.172	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.014	-0.014	30.766	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.024	-0.029	32.793	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.018	-0.003	34.776	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.871	0.957	37.250	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.021	-0.011	36.961	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.019	0.022	34.444	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.043	-0.017	30.364	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.088	-0.034	32.309	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.132	0.152	33.784	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.070	-0.054	35.788	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.045	0.018	32.125	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.061	0.050	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.002	-0.010	25.414	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.013	0.028	19.964	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.009	0.007	22.737	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.034	-0.020	20.902	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.003	0.017	21.156	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.016	0.022	21.007	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.810	0.887	20.707	-0.130	-0.130	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.045	0.015	24.004	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.018	-0.021	26.543	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.073	-0.022	21.624	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.048	0.023	24.047	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.743	-0.885	23.372	0.082	0.082	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.943	-0.979	22.812	0.104	0.104	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.019	0.005	21.083	0.022	0.022	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.050	0.017	20.136	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.040	-0.022	17.725	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.004	0.002	17.434	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.021	0.000	14.917	0.021	0.021	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.014	0.009	16.632	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.024	-0.022	17.131	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.077	0.040	19.149	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.010	-0.023	20.499	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.027	0.007	20.201	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.058	-0.068	23.062	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.028	0.006	26.725	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.004	0.014	30.061	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.017	0.021	31.974	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.018	0.008	28.132	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.002	-0.010	28.771	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.806	-0.903	25.207	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.035	-0.059	26.907	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.022	0.000	25.147	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.877	-0.934	27.898	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.004	0.018	28.433	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.744	-0.867	30.116	0.021	0.021	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.065	-0.043	32.104	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.033	-0.032	30.663	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.045	-0.019	30.091	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.043	-0.006	26.070	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.002	-0.015	23.830	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.788	0.878	24.250	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.017	-0.011	21.249	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.045	-0.020	22.659	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.058	0.039	21.853	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	-0.008	24.182	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.006	0.002	26.027	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.023	-0.016	29.449	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.035	-0.024	30.981	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.900	-0.936	33.688	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-1.025	-1.023	36.641	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.032	-0.012	32.025	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.000	0.002	36.569	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	TRP	0	-0.030	-0.015	34.446	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.083	-0.056	36.465	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.006	0.012	32.666	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.005	-0.013	36.654	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.060	0.013	37.322	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.052	-0.029	35.798	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.043	0.008	35.044	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.044	-0.039	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.001	-0.009	28.944	0.004	0.004	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.018	-0.007	22.203	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	THR	0	0.014	0.003	23.405	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.034	0.020	23.835	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.706	-0.792	18.518	-0.197	-0.197	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.010	0.000	19.009	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.043	-0.019	15.050	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.024	0.005	14.093	0.026	0.026	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.002	0.000	11.714	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	TYR	0	0.035	-0.003	11.877	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.044	0.024	12.046	0.065	0.065	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.023	0.008	13.965	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.020	-0.010	15.649	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.035	0.045	17.218	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.002	-0.019	18.554	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	ASN	0	0.014	0.014	20.504	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.009	0.013	13.536	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.019	-0.024	15.209	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.022	-0.025	16.493	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	310	GLN	0	-0.036	-0.032	17.211	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.042	-0.014	12.127	0.024	0.024	0.000	0.000	0.000	0.000
312	A	312	MET	0	-0.002	0.002	13.871	-0.039	-0.039	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.008	-0.003	15.845	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.015	0.002	14.350	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.013	-0.009	11.827	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.011	-0.014	14.438	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.013	0.002	18.030	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	318	GLN	0	-0.024	-0.013	13.338	0.033	0.033	0.000	0.000	0.000	0.000
319	A	319	HIS	1	0.725	0.848	11.648	0.273	0.273	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.008	0.002	16.312	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.003	-0.001	19.565	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.027	0.033	22.355	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.061	0.007	22.102	0.008	0.008	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.773	0.884	23.805	0.055	0.055	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.023	-0.006	26.812	0.006	0.006	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.044	0.007	22.275	0.008	0.008	0.000	0.000	0.000	0.000
327	A	327	HIS	0	0.003	-0.005	20.074	0.008	0.008	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.911	-0.934	24.781	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.885	-0.973	28.585	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.888	0.950	26.771	0.028	0.028	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.017	-0.011	32.880	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	VAL	0	0.003	0.001	36.670	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.007	0.016	37.979	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.041	-0.028	41.033	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.030	0.023	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.047	0.013	45.234	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	TRP	0	0.026	0.010	45.258	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.746	-0.875	45.594	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.130	-0.041	48.838	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.086	-0.059	51.057	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	TYR	0	0.004	0.029	49.332	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.018	-0.012	51.279	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.958	-0.952	54.490	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.013	-0.021	51.992	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ASN	0	0.028	0.004	56.976	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.821	-0.915	55.750	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.033	-0.007	57.005	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.882	0.933	56.281	0.005	0.005	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.069	0.034	51.712	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	MET	0	0.048	0.049	53.037	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.157	-0.080	54.965	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.042	0.004	50.160	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.075	0.058	49.680	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	ASN	0	0.019	-0.019	50.853	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.077	-0.035	52.034	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.071	0.036	47.318	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.956	0.994	46.961	0.010	0.010	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.874	0.931	48.842	0.005	0.005	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.035	-0.017	47.529	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	GLY	0	-0.042	-0.010	45.097	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.016	0.014	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.836	-0.914	38.799	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	363	MET	0	-0.023	-0.001	37.939	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.008	0.000	42.527	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.007	-0.010	40.966	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.014	-0.011	44.279	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.832	-0.948	44.102	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.822	-0.926	46.580	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.034	0.010	48.347	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	TRP	0	-0.135	-0.059	46.827	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.002	0.000	49.104	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.025	0.004	52.707	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	HIS	0	-0.080	-0.044	55.510	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.803	0.907	49.366	0.015	0.015	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.866	-0.944	55.222	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.884	-0.948	56.195	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.976	-0.990	51.269	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	378	THR	0	-0.064	-0.043	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.022	-0.008	54.762	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.042	0.011	53.647	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.024	0.007	47.486	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.044	-0.008	48.845	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.803	-0.892	49.840	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	384	TRP	0	-0.015	-0.012	46.437	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.029	-0.023	49.893	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	VAL	0	-0.013	0.004	52.463	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.765	-0.862	54.333	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	388	GLN	0	-0.040	-0.047	56.744	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.880	0.959	59.694	0.011	0.011	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.819	0.920	54.178	0.013	0.013	0.000	0.000	0.000	0.000
391	A	391	PHE	0	0.001	0.003	52.666	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	-0.004	0.009	57.711	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.937	-0.958	58.992	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	394	GLY	0	-0.014	-0.029	56.066	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	ILE	0	0.016	-0.014	49.401	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.866	-0.939	51.495	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	397	HIS	0	-0.062	-0.018	52.546	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	PHE	0	0.034	0.000	50.451	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.039	-0.033	47.993	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	GLN	0	0.073	0.043	49.061	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.054	-0.035	51.425	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.038	-0.020	46.968	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.013	-0.003	43.939	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	GLN	0	-0.071	-0.035	48.118	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	-0.059	-0.022	50.212	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	GLY	0	-0.067	-0.035	46.927	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	MET	0	-0.113	-0.038	44.141	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.993	1.000	36.345	0.025	0.025	0.000	0.000	0.000	0.000
409	A	409	PHE	0	0.013	-0.006	42.564	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	GLY	0	0.018	0.012	41.583	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.017	-0.007	42.399	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	TRP	0	0.023	0.029	42.235	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	PHE	0	0.014	0.004	41.813	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.755	-0.876	42.036	-0.018	-0.018	0.000	0.000	0.000	0.000
415	A	415	PRO	0	0.022	-0.007	40.313	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.738	-0.845	38.608	-0.031	-0.031	0.000	0.000	0.000	0.000
417	A	417	MET	0	-0.063	0.015	42.405	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	VAL	0	0.007	0.003	45.874	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	SER	0	0.006	0.008	49.532	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.052	-0.018	52.669	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ASP	-1	-0.886	-0.944	55.753	-0.013	-0.013	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.009	-0.027	54.252	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ASP	-1	-0.862	-0.942	54.477	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	424	LEU	0	0.015	0.012	49.423	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	TYR	0	-0.071	-0.004	53.905	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.005	-0.007	55.467	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.060	-0.028	55.546	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	HIS	1	0.866	0.937	52.289	0.024	0.024	0.000	0.000	0.000	0.000
429	A	429	PRO	0	0.067	0.027	52.882	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	ASP	-1	-0.951	-0.972	52.729	-0.024	-0.024	0.000	0.000	0.000	0.000
431	A	431	TRP	0	-0.061	-0.047	48.729	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	LEU	0	0.014	0.013	48.207	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	433	ILE	0	-0.057	-0.006	43.396	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	HIS	0	-0.010	-0.018	47.882	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	ALA	0	0.027	0.023	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	PRO	0	-0.018	-0.005	51.496	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.906	0.941	54.803	0.016	0.016	0.000	0.000	0.000	0.000
438	A	438	SER	0	-0.039	-0.002	53.388	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.020	-0.004	55.513	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	PRO	0	0.009	0.018	53.180	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	THR	0	-0.007	-0.015	50.690	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	PRO	0	-0.017	0.001	50.613	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	GLY	0	-0.012	-0.016	48.220	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ARG	1	0.966	0.981	46.631	0.011	0.011	0.000	0.000	0.000	0.000
445	A	445	HIS	0	-0.009	0.009	50.102	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.002	0.004	46.086	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	PHE	0	0.010	-0.018	48.795	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	VAL	0	0.045	0.014	42.795	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	LEU	0	-0.014	-0.012	44.419	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	ASP	-1	-0.766	-0.842	43.691	-0.033	-0.033	0.000	0.000	0.000	0.000
451	A	451	MET	0	-0.004	-0.004	38.985	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	ALA	0	-0.025	-0.007	39.687	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.832	0.929	40.741	0.027	0.027	0.000	0.000	0.000	0.000
454	A	454	PRO	0	-0.016	-0.008	40.886	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	GLU	-1	-0.791	-0.893	42.328	-0.035	-0.035	0.000	0.000	0.000	0.000
456	A	456	VAL	0	0.015	0.010	43.596	0.001	0.001	0.000	0.000	0.000	0.000
457	A	457	VAL	0	0.007	0.003	38.572	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.885	-0.943	41.850	-0.045	-0.045	0.000	0.000	0.000	0.000
459	A	459	TYR	0	-0.050	-0.026	43.754	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	LEU	0	0.036	0.008	42.558	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	PHE	0	-0.007	-0.008	38.914	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	LYS	1	0.897	0.959	42.238	0.033	0.033	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.021	0.013	45.694	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	MET	0	0.008	0.010	40.831	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	SER	0	0.004	0.007	42.121	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLN	0	-0.014	-0.018	43.519	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	MET	0	0.023	0.021	45.775	0.001	0.001	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.008	-0.013	39.521	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	GLU	-1	-0.949	-0.979	43.779	-0.036	-0.036	0.000	0.000	0.000	0.000
470	A	470	SER	0	-0.114	-0.041	45.754	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	ALA	0	0.028	0.004	46.790	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.050	-0.016	44.523	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	LEU	0	-0.031	0.001	41.881	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASP	-1	-0.774	-0.889	39.354	-0.028	-0.028	0.000	0.000	0.000	0.000
475	A	475	TYR	0	-0.067	-0.063	36.492	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	476	ILE	0	0.000	0.002	37.729	0.001	0.001	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.900	0.972	37.540	0.014	0.014	0.000	0.000	0.000	0.000
478	A	478	TRP	0	-0.023	-0.034	36.359	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	ASP	-1	-0.747	-0.868	37.629	-0.017	-0.017	0.000	0.000	0.000	0.000
480	A	480	MET	0	-0.105	-0.074	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	481	ASN	0	-0.049	-0.023	40.456	0.003	0.003	0.000	0.000	0.000	0.000
482	A	482	ARG	1	0.788	0.894	42.717	0.017	0.017	0.000	0.000	0.000	0.000
483	A	483	TYR	0	-0.013	-0.098	37.906	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	ALA	0	0.012	0.006	41.963	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	THR	0	-0.040	-0.020	43.767	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	GLU	-1	-0.847	-0.912	46.559	-0.014	-0.014	0.000	0.000	0.000	0.000
487	A	487	MET	0	0.000	0.006	40.527	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	488	PHE	0	0.015	-0.007	45.506	0.000	0.000	0.000	0.000	0.000	0.000
489	A	489	SER	0	-0.024	-0.058	44.975	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	SER	0	0.005	-0.009	46.943	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.873	0.944	44.719	0.036	0.036	0.000	0.000	0.000	0.000
492	A	492	LEU	0	-0.031	-0.006	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	493	THR	0	0.033	0.016	45.626	0.002	0.002	0.000	0.000	0.000	0.000
494	A	494	SER	0	-0.004	-0.012	46.484	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	ASP	-1	-0.882	-0.958	44.286	-0.028	-0.028	0.000	0.000	0.000	0.000
496	A	496	GLN	0	-0.029	-0.005	41.330	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	GLN	0	0.013	0.012	41.855	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	0.029	0.032	39.467	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	GLU	-1	-0.758	-0.872	37.722	-0.046	-0.046	0.000	0.000	0.000	0.000
500	A	500	LEU	0	-0.033	-0.018	37.937	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	501	PRO	0	0.049	0.012	36.531	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	502	HIS	0	0.055	0.050	29.803	0.002	0.002	0.000	0.000	0.000	0.000
503	A	503	ARG	1	0.863	0.920	34.199	0.043	0.043	0.000	0.000	0.000	0.000
504	A	504	TYR	0	-0.009	-0.022	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	505	ILE	0	0.036	0.027	31.401	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	506	LEU	0	-0.045	-0.027	30.577	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	507	GLY	0	0.018	0.027	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	508	VAL	0	0.007	-0.007	33.459	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	TYR	0	-0.010	-0.048	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	510	GLN	0	0.000	0.005	32.436	-0.007	-0.007	0.000	0.000	0.000	0.000
511	A	511	LEU	0	-0.011	0.008	34.530	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	512	TYR	0	0.071	0.026	31.833	0.000	0.000	0.000	0.000	0.000	0.000
513	A	513	ALA	0	-0.031	-0.002	30.988	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.820	0.888	32.092	0.050	0.050	0.000	0.000	0.000	0.000
515	A	515	LEU	0	0.015	0.012	35.295	0.001	0.001	0.000	0.000	0.000	0.000
516	A	516	THR	0	-0.006	-0.022	31.126	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	GLN	0	-0.061	-0.022	30.096	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	518	ALA	0	-0.040	-0.014	33.142	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	TYR	0	-0.041	-0.015	35.846	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	PRO	0	-0.012	0.007	31.600	0.002	0.002	0.000	0.000	0.000	0.000
521	A	521	ASN	0	-0.029	-0.031	32.277	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	522	VAL	0	0.009	0.025	34.741	0.003	0.003	0.000	0.000	0.000	0.000
523	A	523	LEU	0	-0.065	-0.006	31.804	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	524	PHE	0	0.018	-0.007	32.766	0.002	0.002	0.000	0.000	0.000	0.000
525	A	525	GLU	-1	-0.828	-0.901	32.797	-0.018	-0.018	0.000	0.000	0.000	0.000
526	A	526	SER	0	-0.028	-0.010	31.868	0.002	0.002	0.000	0.000	0.000	0.000
527	A	527	CYS	0	-0.002	-0.016	34.100	0.004	0.004	0.000	0.000	0.000	0.000
528	A	528	ALA	0	-0.032	-0.005	36.256	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	529	SER	0	-0.002	0.010	38.037	0.002	0.002	0.000	0.000	0.000	0.000
530	A	530	GLY	0	0.052	0.026	37.786	0.002	0.002	0.000	0.000	0.000	0.000
531	A	531	GLY	0	0.045	0.014	34.122	0.001	0.001	0.000	0.000	0.000	0.000
532	A	532	GLY	0	-0.001	-0.002	34.562	0.003	0.003	0.000	0.000	0.000	0.000
533	A	533	ARG	1	0.825	0.891	32.468	0.029	0.029	0.000	0.000	0.000	0.000
534	A	534	PHE	0	0.007	0.023	27.424	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	535	ASP	-1	-0.705	-0.824	26.773	-0.036	-0.036	0.000	0.000	0.000	0.000
536	A	536	LEU	0	0.032	-0.002	20.417	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	537	GLY	0	-0.025	0.002	24.309	-0.009	-0.009	0.000	0.000	0.000	0.000
538	A	538	MET	0	-0.035	-0.022	26.432	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	539	MET	0	-0.006	0.007	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	540	TYR	0	-0.012	0.006	22.484	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	541	TYR	0	-0.006	-0.007	24.928	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	542	ALA	0	0.008	-0.004	28.513	0.001	0.001	0.000	0.000	0.000	0.000
543	A	543	PRO	0	-0.058	-0.008	26.855	0.001	0.001	0.000	0.000	0.000	0.000
544	A	544	GLN	0	0.026	-0.013	27.677	0.003	0.003	0.000	0.000	0.000	0.000
545	A	545	ALA	0	-0.004	-0.002	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	546	TRP	0	-0.008	-0.001	32.237	0.003	0.003	0.000	0.000	0.000	0.000
547	A	547	THR	0	-0.099	-0.066	32.400	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	SER	0	-0.013	-0.019	34.075	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.795	-0.910	37.432	-0.008	-0.008	0.000	0.000	0.000	0.000
550	A	550	ASP	-1	-0.879	-0.926	40.136	0.006	0.006	0.000	0.000	0.000	0.000
551	A	551	THR	0	-0.034	-0.007	40.115	0.001	0.001	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.780	-0.874	42.107	0.011	0.011	0.000	0.000	0.000	0.000
553	A	553	ALA	0	0.001	-0.014	40.811	0.001	0.001	0.000	0.000	0.000	0.000
554	A	554	ALA	0	-0.057	-0.032	39.958	0.002	0.002	0.000	0.000	0.000	0.000
555	A	555	GLU	-1	-0.866	-0.946	39.881	0.013	0.013	0.000	0.000	0.000	0.000
556	A	556	ARG	1	0.819	0.912	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	557	LEU	0	-0.024	-0.007	35.571	0.001	0.001	0.000	0.000	0.000	0.000
558	A	558	LEU	0	-0.002	-0.002	34.528	0.003	0.003	0.000	0.000	0.000	0.000
559	A	559	ILE	0	0.030	0.039	33.703	0.001	0.001	0.000	0.000	0.000	0.000
560	A	560	GLN	0	0.020	0.042	31.632	-0.003	-0.003	0.000	0.000	0.000	0.000
561	A	561	PHE	0	-0.022	-0.004	29.905	0.002	0.002	0.000	0.000	0.000	0.000
562	A	562	GLY	0	0.046	0.023	29.033	0.004	0.004	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.052	-0.075	27.883	0.000	0.000	0.000	0.000	0.000	0.000
564	A	564	SER	0	-0.006	-0.012	25.902	0.001	0.001	0.000	0.000	0.000	0.000
565	A	565	TYR	0	-0.091	-0.051	23.827	0.003	0.003	0.000	0.000	0.000	0.000
566	A	566	GLY	0	0.020	0.040	22.037	0.006	0.006	0.000	0.000	0.000	0.000
567	A	567	TYR	0	-0.098	-0.090	22.053	-0.012	-0.012	0.000	0.000	0.000	0.000
568	A	568	PRO	0	0.040	0.004	21.148	0.007	0.007	0.000	0.000	0.000	0.000
569	A	569	GLN	0	-0.001	-0.013	23.845	-0.004	-0.004	0.000	0.000	0.000	0.000
570	A	570	ALA	0	0.009	0.014	25.062	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	571	MET	0	-0.050	-0.007	22.328	-0.004	-0.004	0.000	0.000	0.000	0.000
572	A	572	MET	0	-0.030	0.003	27.551	0.000	0.000	0.000	0.000	0.000	0.000
573	A	573	GLY	0	0.056	0.054	30.773	0.002	0.002	0.000	0.000	0.000	0.000
574	A	574	ALA	0	-0.017	-0.031	34.174	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	HIS	0	0.061	0.025	36.460	0.001	0.001	0.000	0.000	0.000	0.000
576	A	576	VAL	0	-0.037	-0.006	40.185	0.002	0.002	0.000	0.000	0.000	0.000
577	A	577	SER	0	0.022	-0.009	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	578	ALA	0	-0.003	-0.017	45.810	0.001	0.001	0.000	0.000	0.000	0.000
579	A	579	VAL	0	-0.037	0.004	48.547	0.001	0.001	0.000	0.000	0.000	0.000
580	A	580	PRO	0	-0.070	-0.057	50.992	0.000	0.000	0.000	0.000	0.000	0.000
581	A	581	ASN	0	0.032	0.000	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.821	-0.910	49.050	0.000	0.000	0.000	0.000	0.000	0.000
583	A	583	GLN	0	-0.001	0.019	44.993	0.001	0.001	0.000	0.000	0.000	0.000
584	A	584	MET	0	-0.078	-0.030	45.743	0.001	0.001	0.000	0.000	0.000	0.000
585	A	585	GLY	0	0.008	0.007	48.949	0.001	0.001	0.000	0.000	0.000	0.000
586	A	586	ARG	1	0.812	0.928	44.757	-0.011	-0.011	0.000	0.000	0.000	0.000
587	A	587	ILE	0	0.026	-0.002	49.646	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	588	THR	0	0.017	0.008	44.718	0.001	0.001	0.000	0.000	0.000	0.000
589	A	589	SER	0	0.032	0.017	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	590	LEU	0	0.040	0.004	46.380	0.000	0.000	0.000	0.000	0.000	0.000
591	A	591	LYS	1	0.953	0.980	43.682	-0.018	-0.018	0.000	0.000	0.000	0.000
592	A	592	THR	0	-0.027	-0.032	41.854	0.001	0.001	0.000	0.000	0.000	0.000
593	A	593	ARG	1	0.922	0.963	41.324	-0.006	-0.006	0.000	0.000	0.000	0.000
594	A	594	GLY	0	0.018	0.018	40.874	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	595	ALA	0	-0.019	-0.029	38.703	0.000	0.000	0.000	0.000	0.000	0.000
596	A	596	VAL	0	-0.009	-0.002	36.575	0.002	0.002	0.000	0.000	0.000	0.000
597	A	597	ALA	0	-0.003	0.001	35.711	0.000	0.000	0.000	0.000	0.000	0.000
598	A	598	PHE	0	-0.036	-0.009	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	599	PHE	0	0.020	0.003	30.284	0.000	0.000	0.000	0.000	0.000	0.000
600	A	600	GLY	0	0.029	0.004	30.684	0.001	0.001	0.000	0.000	0.000	0.000
601	A	601	ASP	-1	-0.899	-0.945	30.821	-0.013	-0.013	0.000	0.000	0.000	0.000
602	A	602	LEU	0	-0.049	-0.020	33.334	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	603	GLY	0	0.046	0.017	36.835	-0.003	-0.003	0.000	0.000	0.000	0.000
604	A	604	TYR	0	-0.096	-0.059	39.944	0.002	0.002	0.000	0.000	0.000	0.000
605	A	605	GLU	-1	-0.840	-0.934	43.564	-0.008	-0.008	0.000	0.000	0.000	0.000
606	A	606	LEU	0	0.018	0.013	45.540	0.001	0.001	0.000	0.000	0.000	0.000
607	A	607	ASP	-1	-0.756	-0.896	49.056	-0.004	-0.004	0.000	0.000	0.000	0.000
608	A	608	ILE	0	-0.004	0.001	49.025	0.001	0.001	0.000	0.000	0.000	0.000
609	A	609	THR	0	-0.132	-0.076	52.152	0.001	0.001	0.000	0.000	0.000	0.000
610	A	610	LYS	1	0.911	0.960	55.283	0.002	0.002	0.000	0.000	0.000	0.000
611	A	611	MET	0	-0.035	0.012	49.671	0.001	0.001	0.000	0.000	0.000	0.000
612	A	612	ALA	0	0.019	0.014	55.528	0.000	0.000	0.000	0.000	0.000	0.000
613	A	613	PRO	0	-0.002	-0.027	55.870	0.000	0.000	0.000	0.000	0.000	0.000
614	A	614	THR	0	-0.008	-0.007	55.340	0.000	0.000	0.000	0.000	0.000	0.000
615	A	615	GLU	-1	-0.850	-0.923	52.260	0.004	0.004	0.000	0.000	0.000	0.000
616	A	616	LEU	0	0.015	0.008	50.980	0.000	0.000	0.000	0.000	0.000	0.000
617	A	617	ASP	-1	-0.925	-0.967	50.606	0.003	0.003	0.000	0.000	0.000	0.000
618	A	618	GLN	0	-0.036	-0.019	47.542	0.001	0.001	0.000	0.000	0.000	0.000
619	A	619	VAL	0	0.039	0.022	45.825	0.001	0.001	0.000	0.000	0.000	0.000
620	A	620	LYS	1	0.967	0.998	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	621	LYS	1	0.909	0.948	45.642	-0.007	-0.007	0.000	0.000	0.000	0.000
622	A	622	GLN	0	0.001	0.012	42.386	0.000	0.000	0.000	0.000	0.000	0.000
623	A	623	VAL	0	0.061	0.037	41.007	0.000	0.000	0.000	0.000	0.000	0.000
624	A	624	ALA	0	-0.034	-0.012	40.605	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	625	PHE	0	-0.021	-0.007	37.377	0.000	0.000	0.000	0.000	0.000	0.000
626	A	626	TYR	0	0.005	-0.020	33.451	0.002	0.002	0.000	0.000	0.000	0.000
627	A	627	LYS	1	0.848	0.921	35.806	0.006	0.006	0.000	0.000	0.000	0.000
628	A	628	CYS	0	-0.094	-0.032	36.043	0.000	0.000	0.000	0.000	0.000	0.000
629	A	629	TYR	0	-0.019	-0.012	33.450	0.001	0.001	0.000	0.000	0.000	0.000
630	A	630	ARG	1	0.863	0.939	32.082	0.011	0.011	0.000	0.000	0.000	0.000
631	A	631	GLN	0	-0.005	-0.009	26.321	0.000	0.000	0.000	0.000	0.000	0.000
632	A	632	LEU	0	-0.048	-0.013	27.055	0.002	0.002	0.000	0.000	0.000	0.000
633	A	633	PHE	0	-0.009	-0.009	28.064	0.004	0.004	0.000	0.000	0.000	0.000
634	A	634	GLN	0	0.043	0.065	28.432	0.002	0.002	0.000	0.000	0.000	0.000
635	A	635	PHE	0	-0.004	-0.010	23.653	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	636	GLY	0	-0.009	0.023	23.183	0.005	0.005	0.000	0.000	0.000	0.000
637	A	637	LYS	1	0.962	0.984	16.872	-0.121	-0.121	0.000	0.000	0.000	0.000
638	A	638	PHE	0	0.047	0.012	22.335	0.003	0.003	0.000	0.000	0.000	0.000
639	A	639	TYR	0	-0.050	-0.018	21.043	0.012	0.012	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.862	0.931	22.488	-0.067	-0.067	0.000	0.000	0.000	0.000
641	A	641	ILE	0	-0.058	-0.044	26.985	0.009	0.009	0.000	0.000	0.000	0.000
642	A	642	ASP	-1	-0.873	-0.874	29.716	0.052	0.052	0.000	0.000	0.000	0.000
643	A	643	SER	0	0.037	0.007	30.875	-0.005	-0.005	0.000	0.000	0.000	0.000
644	A	644	PRO	0	0.033	0.018	32.839	0.000	0.000	0.000	0.000	0.000	0.000
645	A	645	PHE	0	-0.021	-0.029	31.672	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	646	VAL	0	-0.039	-0.015	31.696	0.002	0.002	0.000	0.000	0.000	0.000
647	A	647	GLU	-1	-0.958	-0.979	34.948	0.047	0.047	0.000	0.000	0.000	0.000
648	A	648	ASP	-1	-0.931	-0.965	38.486	0.032	0.032	0.000	0.000	0.000	0.000
649	A	649	GLY	0	0.046	0.046	37.876	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	650	ASN	0	-0.047	-0.037	38.852	-0.004	-0.004	0.000	0.000	0.000	0.000
651	A	651	VAL	0	-0.048	-0.039	37.128	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	652	THR	0	-0.003	0.023	33.810	0.001	0.001	0.000	0.000	0.000	0.000
653	A	653	SER	0	-0.040	-0.067	33.381	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	654	TRP	0	0.060	0.050	29.082	0.004	0.004	0.000	0.000	0.000	0.000
655	A	655	GLN	0	0.032	0.016	27.642	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	656	VAL	0	-0.024	0.014	26.433	0.003	0.003	0.000	0.000	0.000	0.000
657	A	657	VAL	0	-0.038	-0.026	24.086	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	658	SER	0	0.031	0.008	24.158	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	659	ASP	-1	-0.846	-0.915	20.648	0.037	0.037	0.000	0.000	0.000	0.000
660	A	660	ASP	-1	-0.934	-0.968	21.286	0.057	0.057	0.000	0.000	0.000	0.000
661	A	661	GLN	0	-0.084	-0.079	21.561	0.013	0.013	0.000	0.000	0.000	0.000
662	A	662	LYS	1	0.878	0.944	25.135	-0.040	-0.040	0.000	0.000	0.000	0.000
663	A	663	GLN	0	0.027	0.017	28.117	-0.004	-0.004	0.000	0.000	0.000	0.000
664	A	664	ALA	0	0.010	-0.019	28.374	0.004	0.004	0.000	0.000	0.000	0.000
665	A	665	ILE	0	0.012	0.033	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
666	A	666	ALA	0	-0.013	0.004	31.350	0.002	0.002	0.000	0.000	0.000	0.000
667	A	667	ALA	0	-0.010	-0.006	32.947	-0.004	-0.004	0.000	0.000	0.000	0.000
668	A	668	ARG	1	0.925	0.971	34.702	-0.032	-0.032	0.000	0.000	0.000	0.000
669	A	669	TYR	0	-0.059	-0.051	34.982	-0.003	-0.003	0.000	0.000	0.000	0.000
670	A	670	GLN	0	-0.028	-0.019	39.471	0.001	0.001	0.000	0.000	0.000	0.000
671	A	671	LEU	0	0.010	0.012	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
672	A	672	LEU	0	0.006	0.003	44.032	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	673	ASN	0	0.003	0.007	46.562	0.003	0.003	0.000	0.000	0.000	0.000
674	A	674	HIS	0	-0.005	-0.003	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	675	PRO	0	-0.016	-0.015	50.413	0.000	0.000	0.000	0.000	0.000	0.000
676	A	676	ASN	0	-0.084	-0.047	52.268	0.001	0.001	0.000	0.000	0.000	0.000
677	A	677	ALA	0	0.050	0.028	47.889	0.001	0.001	0.000	0.000	0.000	0.000
678	A	678	PRO	0	0.009	0.004	45.313	0.000	0.000	0.000	0.000	0.000	0.000
679	A	679	TYR	0	-0.011	-0.008	45.230	0.000	0.000	0.000	0.000	0.000	0.000
680	A	680	THR	0	0.002	0.012	40.710	0.001	0.001	0.000	0.000	0.000	0.000
681	A	681	ARG	1	0.859	0.937	37.716	-0.049	-0.049	0.000	0.000	0.000	0.000
682	A	682	PHE	0	0.024	0.014	32.640	0.001	0.001	0.000	0.000	0.000	0.000
683	A	683	TYR	0	0.023	0.010	31.802	0.001	0.001	0.000	0.000	0.000	0.000
684	A	684	PHE	0	0.013	0.004	30.493	0.001	0.001	0.000	0.000	0.000	0.000
685	A	685	LYS	1	0.921	0.962	25.538	-0.075	-0.075	0.000	0.000	0.000	0.000
686	A	686	GLY	0	0.028	0.003	23.358	-0.006	-0.006	0.000	0.000	0.000	0.000
687	A	687	LEU	0	0.014	0.030	24.067	0.001	0.001	0.000	0.000	0.000	0.000
688	A	688	ARG	1	0.910	0.949	21.262	-0.086	-0.086	0.000	0.000	0.000	0.000
689	A	689	PRO	0	0.030	0.006	24.861	-0.009	-0.009	0.000	0.000	0.000	0.000
690	A	690	ASN	0	0.023	-0.001	27.329	-0.007	-0.007	0.000	0.000	0.000	0.000
691	A	691	GLN	0	-0.052	-0.013	28.144	-0.009	-0.009	0.000	0.000	0.000	0.000
692	A	692	ARG	1	0.928	0.969	30.201	-0.044	-0.044	0.000	0.000	0.000	0.000
693	A	693	TYR	0	-0.011	-0.022	27.873	0.002	0.002	0.000	0.000	0.000	0.000
694	A	694	GLN	0	0.001	-0.002	34.677	-0.002	-0.002	0.000	0.000	0.000	0.000
695	A	695	ILE	0	0.013	0.002	36.141	0.001	0.001	0.000	0.000	0.000	0.000
696	A	696	ASN	0	-0.007	0.004	38.315	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	697	ASP	-1	-0.944	-0.974	40.654	0.022	0.022	0.000	0.000	0.000	0.000
698	A	698	ASP	-1	-0.784	-0.861	41.913	0.033	0.033	0.000	0.000	0.000	0.000
699	A	699	PRO	0	-0.037	-0.020	42.674	0.001	0.001	0.000	0.000	0.000	0.000
700	A	700	SER	0	-0.036	-0.022	42.300	0.000	0.000	0.000	0.000	0.000	0.000
701	A	701	THR	0	-0.075	-0.038	38.269	0.001	0.001	0.000	0.000	0.000	0.000
702	A	702	TYR	0	-0.029	-0.030	36.222	0.001	0.001	0.000	0.000	0.000	0.000
703	A	703	TYR	0	-0.032	-0.023	32.281	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	704	GLY	0	0.044	0.016	29.893	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	705	ASP	-1	-0.920	-0.976	29.620	0.085	0.085	0.000	0.000	0.000	0.000
706	A	706	GLU	-1	-0.843	-0.918	30.877	0.054	0.054	0.000	0.000	0.000	0.000
707	A	707	LEU	0	-0.025	-0.010	32.273	-0.001	-0.001	0.000	0.000	0.000	0.000
708	A	708	MET	0	-0.088	-0.020	26.379	0.001	0.001	0.000	0.000	0.000	0.000
709	A	709	ASN	0	-0.018	-0.007	29.913	0.004	0.004	0.000	0.000	0.000	0.000
710	A	710	ALA	0	-0.028	-0.006	32.347	-0.002	-0.002	0.000	0.000	0.000	0.000
711	A	711	GLY	0	0.006	-0.001	34.944	-0.003	-0.003	0.000	0.000	0.000	0.000
712	A	712	TYR	0	-0.064	-0.042	35.909	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	713	PHE	0	-0.040	-0.020	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
714	A	714	VAL	0	-0.013	-0.001	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
715	A	715	PRO	0	0.012	-0.006	42.800	0.000	0.000	0.000	0.000	0.000	0.000
716	A	716	THR	0	0.013	-0.003	46.006	0.000	0.000	0.000	0.000	0.000	0.000
717	A	717	ILE	0	-0.009	0.018	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
718	A	718	LEU	0	-0.014	-0.009	48.868	0.000	0.000	0.000	0.000	0.000	0.000
719	A	719	ALA	0	0.003	-0.006	52.657	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	720	ASP	-1	-0.819	-0.928	55.219	0.014	0.014	0.000	0.000	0.000	0.000
721	A	721	GLY	0	-0.092	-0.038	57.107	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	722	GLN	0	-0.050	-0.013	56.759	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	723	GLU	-1	-0.884	-0.938	51.071	0.013	0.013	0.000	0.000	0.000	0.000
724	A	724	SER	0	-0.007	-0.011	51.973	0.001	0.001	0.000	0.000	0.000	0.000
725	A	725	LYS	1	0.834	0.912	50.038	-0.015	-0.015	0.000	0.000	0.000	0.000
726	A	726	ASP	-1	-0.842	-0.911	48.074	0.018	0.018	0.000	0.000	0.000	0.000
727	A	727	PHE	0	-0.029	-0.025	44.364	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	728	TYR	0	-0.012	0.033	44.619	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	729	THR	0	0.041	-0.001	39.721	0.002	0.002	0.000	0.000	0.000	0.000
730	A	730	GLN	0	-0.059	-0.028	40.348	0.000	0.000	0.000	0.000	0.000	0.000
731	A	731	LEU	0	0.043	0.015	37.175	0.001	0.001	0.000	0.000	0.000	0.000
732	A	732	PHE	0	-0.031	-0.024	35.544	0.000	0.000	0.000	0.000	0.000	0.000
733	A	733	VAL	0	0.041	0.023	34.994	0.002	0.002	0.000	0.000	0.000	0.000
734	A	734	VAL	0	-0.037	-0.016	32.063	0.000	0.000	0.000	0.000	0.000	0.000
735	A	735	THR	0	0.041	0.008	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	736	ALA	0	-0.032	-0.012	30.696	0.001	0.001	0.000	0.000	0.000	0.000
737	A	737	ILE	0	-0.005	0.014	32.829	-0.004	-0.004	0.000	0.000	0.000	0.000
738	A	738	LEU	0	-0.067	-0.034	30.390	0.003	0.003	0.000	0.000	0.000	0.000
739	A	739	GLU	-1	-0.852	-0.950	33.970	0.031	0.031	0.000	0.000	0.000	0.000
740	A	740	HIS	0	-0.064	-0.014	33.370	0.006	0.006	0.000	0.000	0.000	0.000
741	A	741	HIS	0	0.023	-0.001	35.140	-0.004	-0.004	0.000	0.000	0.000	0.000
742	A	742	HIS	0	-0.039	-0.023	35.308	0.005	0.005	0.000	0.000	0.000	0.000
743	A	743	HIS	0	0.024	0.032	32.852	0.000	0.000	0.000	0.000	0.000	0.000
744	A	744	NME	0	0.015	0.025	34.823	0.001	0.001	0.000	0.000	0.000	0.000

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