FMO DATABASE

FMODB ID: 5J17Z

Calculation Name: 1OLZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q92854

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	617
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13777131.521239
FMO2-HF: Nuclear repulsion	13530550.157142
FMO2-HF: Total energy	-246581.364097
FMO2-MP2: Total energy	-247300.256282

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:3:PHE)

Summations of interaction energy for fragment #1(A:3:PHE)

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.
-21.891	-14.098	17.903	-7.649	-18.046	0.008

Interaction energy analysis for fragmet #1(A:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.048

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	5	PRO	0	0.000	0.013	3.622	-1.821	-0.291	0.005	-0.699	-0.836	0.001
4	A	6	ILE	0	-0.010	-0.011	6.261	0.173	0.173	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.038	0.006	8.316	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.898	0.971	11.281	0.487	0.487	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.014	-0.003	13.833	0.068	0.068	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.044	0.018	15.070	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	11	TRP	0	-0.067	-0.017	17.392	0.045	0.045	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.905	-0.996	20.475	-0.252	-0.252	0.000	0.000	0.000	0.000
11	A	13	HIS	1	0.867	0.917	22.569	0.163	0.163	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.942	0.975	24.646	0.164	0.164	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.813	-0.865	22.698	-0.224	-0.224	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.038	-0.003	23.646	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.038	0.021	26.608	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.017	-0.010	23.992	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.002	0.023	28.210	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.007	-0.008	28.856	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.038	0.018	31.184	0.006	0.006	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.013	-0.012	32.144	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.837	-0.902	34.395	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.025	-0.023	37.209	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.919	-0.959	38.322	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.056	0.000	35.546	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.018	-0.001	31.973	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.054	-0.060	29.301	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.018	0.008	29.231	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.012	-0.017	27.201	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.004	0.015	27.662	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.018	0.005	26.528	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.007	0.009	30.213	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.018	0.000	30.432	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.021	-0.027	33.882	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.865	-0.928	36.695	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.864	-0.903	38.467	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.858	0.918	34.195	0.033	0.033	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.827	-0.888	35.853	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.001	0.013	37.973	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.038	-0.011	31.018	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.010	-0.015	34.891	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.003	-0.010	31.806	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.007	0.005	32.851	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.007	-0.015	32.301	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.921	0.963	33.842	0.054	0.054	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.831	-0.927	35.363	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.000	-0.006	37.693	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.019	0.016	37.165	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.028	-0.001	36.159	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.000	0.014	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.002	0.011	34.748	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.074	0.040	37.422	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.019	-0.013	33.881	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.018	0.000	33.307	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.016	0.011	34.296	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.050	0.022	30.278	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.089	-0.034	34.461	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.911	-0.951	36.103	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.836	0.908	39.197	0.049	0.049	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.069	-0.039	40.471	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.008	0.000	41.914	0.003	0.003	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.874	-0.943	41.477	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.034	0.004	41.921	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.014	-0.021	40.845	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.027	-0.015	40.981	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.968	0.981	42.068	0.035	0.035	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.044	-0.002	41.715	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.023	0.010	44.457	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.780	-0.912	47.065	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.829	-0.916	48.643	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.930	0.955	45.982	0.015	0.015	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.866	0.951	42.697	0.028	0.028	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.056	-0.031	44.784	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.988	0.993	46.840	0.013	0.013	0.000	0.000	0.000	0.000
74	A	76	CYS	0	-0.161	-0.031	36.039	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.038	0.005	42.309	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.938	-0.955	43.385	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.836	0.928	41.880	0.014	0.014	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.004	0.002	41.037	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.872	0.959	35.012	0.018	0.018	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.047	0.001	36.084	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.914	0.926	38.200	0.021	0.021	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.030	0.013	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.086	-0.027	32.763	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.784	-0.899	33.784	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.004	0.001	36.966	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.003	0.002	38.171	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.040	-0.022	31.470	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.008	0.016	34.309	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.816	0.892	29.750	0.044	0.044	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.039	-0.006	31.997	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.026	0.006	33.109	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.017	-0.005	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.035	0.030	35.607	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.012	-0.009	38.693	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.037	-0.029	42.028	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.129	0.043	43.053	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.042	-0.009	44.922	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.058	-0.028	44.394	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.041	0.027	37.956	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.037	-0.013	38.576	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.018	0.003	37.730	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	CYS	0	-0.057	-0.014	36.802	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.084	0.044	36.453	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.017	-0.005	33.904	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.047	-0.025	37.099	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.029	-0.016	39.358	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.027	-0.017	34.858	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.051	-0.032	39.255	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.018	0.016	37.975	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.020	0.027	39.897	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.745	-0.868	42.100	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.058	-0.037	42.810	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.008	0.008	41.166	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ASN	0	0.004	-0.003	44.286	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.014	0.004	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.020	0.006	45.399	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.052	-0.032	48.837	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	PHE	0	0.045	0.004	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.909	0.958	46.386	0.024	0.024	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.030	0.002	40.951	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.060	-0.044	46.888	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.004	0.018	48.236	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.866	0.942	47.531	0.012	0.012	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.051	-0.013	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.838	-0.942	44.611	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.865	-0.933	43.296	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.021	-0.011	40.236	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.903	0.947	38.720	0.004	0.004	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.034	-0.018	36.817	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.878	0.944	35.823	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	CYS	0	-0.010	0.007	34.284	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	PRO	0	-0.014	0.015	30.843	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	PHE	0	-0.006	-0.020	33.873	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.790	-0.905	31.550	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.054	-0.023	31.018	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.028	0.015	27.335	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	141	HIS	0	-0.041	0.002	26.643	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.015	0.020	24.741	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.015	-0.035	26.503	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.021	0.022	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.028	-0.024	28.471	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.041	0.032	30.573	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.015	0.009	32.548	0.004	0.004	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.041	-0.033	34.803	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.873	-0.943	37.310	0.006	0.006	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.000	-0.001	40.388	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.837	-0.928	40.174	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.016	-0.008	35.296	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.017	-0.001	33.972	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.014	-0.019	32.768	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.014	0.014	29.902	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	THR	0	0.000	-0.010	30.033	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	157	SER	0	-0.029	0.011	31.076	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	TYR	0	0.022	-0.006	32.681	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.040	-0.042	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.048	0.002	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.026	-0.020	34.720	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.046	0.035	31.394	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.024	-0.004	30.963	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.903	-0.944	32.954	0.004	0.004	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.001	0.002	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.032	-0.027	32.129	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	ILE	0	0.054	0.034	29.007	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.081	-0.044	33.218	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.854	0.932	36.464	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.093	-0.049	38.685	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	SER	0	0.064	0.040	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.017	-0.017	44.439	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	HIS	0	0.022	0.007	47.583	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.012	0.009	44.670	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.018	0.018	43.063	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.050	-0.002	39.994	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.949	0.970	37.844	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	178	THR	0	0.057	0.037	32.975	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.897	-0.955	36.398	0.021	0.021	0.000	0.000	0.000	0.000
176	A	180	TYR	0	0.018	0.008	35.707	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.015	-0.003	35.124	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ILE	0	0.060	0.047	29.972	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.006	-0.012	30.452	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	TRP	0	-0.039	-0.016	30.966	0.003	0.003	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.033	-0.015	28.432	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.001	0.004	26.666	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.798	-0.857	26.060	0.018	0.018	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.004	-0.010	24.453	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	SER	0	-0.036	-0.009	21.487	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.044	-0.051	22.512	0.004	0.004	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.014	0.010	19.431	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.010	0.003	22.524	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.042	0.007	24.409	0.010	0.010	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.806	-0.884	27.128	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.013	0.006	28.958	0.007	0.007	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.062	-0.031	26.900	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.876	0.944	30.895	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.851	0.909	32.409	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.081	-0.039	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	PRO	0	0.040	0.043	35.943	0.003	0.003	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.735	-0.853	38.444	0.019	0.019	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.018	-0.046	41.846	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.070	-0.037	41.065	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.768	-0.845	41.426	0.037	0.037	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.048	-0.001	43.422	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.948	-0.985	35.839	0.045	0.045	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.791	-0.870	38.973	0.021	0.021	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.825	-0.914	35.646	0.021	0.021	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.933	0.930	31.958	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	210	VAL	0	-0.021	-0.001	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.018	-0.031	26.599	0.007	0.007	0.000	0.000	0.000	0.000
208	A	212	PHE	0	0.005	0.001	27.028	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.017	-0.003	21.092	0.011	0.011	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.002	-0.002	21.976	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.034	0.032	17.848	0.013	0.013	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.753	-0.820	20.398	0.040	0.040	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.012	0.012	21.418	0.007	0.007	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.067	-0.057	21.204	0.004	0.004	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.013	0.006	23.213	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.737	-0.849	23.092	0.094	0.094	0.000	0.000	0.000	0.000
217	A	221	TYR	0	-0.076	-0.026	19.149	0.015	0.015	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.893	-0.942	22.724	0.055	0.055	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.043	-0.035	16.211	0.011	0.011	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.007	0.021	20.074	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.021	0.003	17.598	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.821	0.858	21.301	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.021	0.040	18.081	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.013	-0.012	17.040	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.004	-0.005	16.918	0.017	0.017	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.000	0.018	15.563	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.756	0.827	18.534	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	232	ILE	0	0.028	0.030	21.838	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.008	-0.021	23.471	0.006	0.006	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.829	0.887	27.215	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.015	0.025	30.445	0.003	0.003	0.000	0.000	0.000	0.000
232	A	236	CYS	0	-0.050	-0.014	34.199	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.938	0.970	36.953	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	238	GLY	0	-0.006	-0.022	38.582	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.767	-0.852	39.272	0.026	0.026	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.038	0.005	41.494	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.012	0.007	43.091	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.020	-0.029	44.054	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.041	-0.014	46.157	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.955	0.974	49.711	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	245	THR	0	0.021	0.011	44.836	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.059	-0.024	40.121	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.040	0.034	43.742	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.957	0.975	44.752	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.824	0.911	40.040	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	250	TRP	0	-0.004	0.001	36.065	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.066	-0.043	38.932	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.008	-0.020	36.629	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.021	0.002	29.536	0.003	0.003	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.002	0.012	30.894	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.806	0.863	26.389	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.058	0.026	24.384	0.004	0.004	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.821	0.895	19.620	-0.154	-0.154	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.001	0.024	17.377	0.011	0.011	0.000	0.000	0.000	0.000
255	A	259	ILE	0	0.018	0.002	14.189	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.016	0.043	9.803	0.321	0.321	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.030	-0.021	9.045	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.987	0.983	4.042	-4.066	-3.736	0.000	-0.054	-0.276	0.000
259	A	263	PRO	0	0.044	0.019	7.944	0.009	0.009	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.867	-0.917	9.555	0.670	0.670	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.102	-0.047	4.285	0.218	0.354	-0.001	-0.010	-0.124	0.000
262	A	266	GLY	0	-0.004	-0.002	6.131	-0.251	-0.251	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.077	-0.026	2.537	-1.105	-0.130	0.690	-0.359	-1.306	0.002
264	A	268	VAL	0	0.053	0.005	6.759	0.182	0.182	0.000	0.000	0.000	0.000
265	A	269	PHE	0	-0.025	-0.034	3.985	-0.233	-0.079	-0.001	-0.014	-0.139	0.000
266	A	270	ASN	0	0.009	-0.023	9.863	0.015	0.015	0.000	0.000	0.000	0.000
267	A	271	VAL	0	0.007	0.007	12.690	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.022	-0.001	13.453	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.875	0.913	13.501	0.123	0.123	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.741	-0.891	16.309	-0.096	-0.096	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.065	-0.030	17.099	0.020	0.020	0.000	0.000	0.000	0.000
272	A	276	PHE	0	0.057	0.046	18.987	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.025	-0.010	20.364	0.021	0.021	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.029	-0.003	19.680	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.859	0.907	22.649	0.011	0.011	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.013	0.006	25.145	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	281	PRO	0	0.023	-0.004	27.048	0.006	0.006	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.011	0.012	29.153	0.003	0.003	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.054	-0.029	24.753	0.006	0.006	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.984	0.976	27.992	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.005	0.020	25.093	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.022	-0.002	25.177	0.001	0.001	0.000	0.000	0.000	0.000
283	A	287	VAL	0	0.001	0.005	18.668	0.016	0.016	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.022	0.023	20.159	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	289	TYR	0	-0.025	-0.044	14.078	0.047	0.047	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.007	0.005	15.275	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	291	LEU	0	0.007	0.007	10.818	0.020	0.020	0.000	0.000	0.000	0.000
288	A	292	PHE	0	0.028	-0.005	10.510	0.030	0.030	0.000	0.000	0.000	0.000
289	A	293	THR	0	-0.009	0.001	9.075	-0.089	-0.089	0.000	0.000	0.000	0.000
290	A	294	PRO	0	-0.012	0.004	7.136	0.076	0.076	0.000	0.000	0.000	0.000
291	A	295	GLN	0	0.021	0.014	9.886	0.002	0.002	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.034	-0.022	12.092	0.000	0.000	0.000	0.000	0.000	0.000
293	A	297	ASN	0	0.000	-0.002	10.093	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	298	ASN	0	0.037	0.019	8.898	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.020	0.014	8.323	0.007	0.007	0.000	0.000	0.000	0.000
296	A	300	GLY	0	0.016	0.024	8.417	0.031	0.031	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.064	-0.030	2.047	-0.458	-1.000	3.121	-0.609	-1.969	0.001
298	A	302	SER	0	0.009	-0.003	5.344	0.329	0.329	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.026	-0.016	5.466	-0.361	-0.361	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.045	0.042	7.635	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	0.031	12.342	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.007	-0.015	15.080	0.047	0.047	0.000	0.000	0.000	0.000
303	A	308	ASN	0	0.057	0.021	18.583	-0.043	-0.043	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.051	0.034	21.764	0.006	0.006	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.062	0.021	24.811	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.046	-0.015	21.516	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.023	-0.016	23.999	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.897	-0.968	25.380	0.067	0.067	0.000	0.000	0.000	0.000
309	A	314	GLU	-1	-0.844	-0.893	27.933	0.105	0.105	0.000	0.000	0.000	0.000
310	A	315	VAL	0	0.033	0.036	24.962	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.059	-0.045	26.547	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	317	SER	0	-0.079	-0.070	30.651	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	318	HIS	0	-0.044	-0.017	32.037	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	319	GLY	0	0.045	0.051	29.960	0.003	0.003	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.878	0.953	30.524	-0.107	-0.107	0.000	0.000	0.000	0.000
316	A	321	TYR	0	0.029	0.009	30.485	0.004	0.004	0.000	0.000	0.000	0.000
317	A	322	MET	0	-0.016	0.014	27.038	0.003	0.003	0.000	0.000	0.000	0.000
318	A	323	GLN	0	-0.054	-0.059	31.161	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	324	SER	0	0.052	0.032	33.391	0.003	0.003	0.000	0.000	0.000	0.000
320	A	325	THR	0	-0.088	-0.048	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	326	THR	0	0.018	0.012	35.779	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	VAL	0	0.019	0.004	36.280	0.002	0.002	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.900	-0.961	37.608	0.029	0.029	0.000	0.000	0.000	0.000
324	A	329	GLN	0	0.047	0.026	37.468	0.002	0.002	0.000	0.000	0.000	0.000
325	A	330	SER	0	-0.066	-0.011	38.296	0.001	0.001	0.000	0.000	0.000	0.000
326	A	331	HIS	0	0.006	-0.013	33.280	0.004	0.004	0.000	0.000	0.000	0.000
327	A	332	THR	0	-0.014	-0.015	32.770	0.001	0.001	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.974	1.014	28.717	-0.082	-0.082	0.000	0.000	0.000	0.000
329	A	334	TRP	0	0.007	0.007	28.653	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.030	-0.019	29.173	0.007	0.007	0.000	0.000	0.000	0.000
331	A	336	ARG	1	0.995	1.004	28.393	-0.127	-0.127	0.000	0.000	0.000	0.000
332	A	337	TYR	0	-0.061	-0.046	31.275	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	338	ASN	0	-0.013	-0.033	34.069	0.007	0.007	0.000	0.000	0.000	0.000
334	A	339	GLY	0	0.010	0.029	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	PRO	0	0.016	0.019	39.549	0.002	0.002	0.000	0.000	0.000	0.000
336	A	341	VAL	0	0.046	0.013	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	PRO	0	-0.081	-0.036	40.677	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	343	LYS	1	0.983	0.988	42.461	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	344	PRO	0	0.055	0.041	43.143	0.002	0.002	0.000	0.000	0.000	0.000
340	A	345	ARG	1	0.934	0.987	33.206	-0.074	-0.074	0.000	0.000	0.000	0.000
341	A	346	PRO	0	-0.008	-0.008	37.636	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	347	GLY	0	0.054	0.020	35.778	0.004	0.004	0.000	0.000	0.000	0.000
343	A	348	ALA	0	-0.020	0.017	36.131	0.001	0.001	0.000	0.000	0.000	0.000
344	A	350	ILE	0	0.005	0.001	39.342	0.001	0.001	0.000	0.000	0.000	0.000
345	A	351	ASP	-1	-0.811	-0.921	41.100	0.040	0.040	0.000	0.000	0.000	0.000
346	A	352	SER	0	0.025	-0.039	43.150	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	353	GLU	-1	-0.952	-0.961	42.408	0.045	0.045	0.000	0.000	0.000	0.000
348	A	354	ALA	0	-0.062	-0.026	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.897	0.932	44.054	-0.030	-0.030	0.000	0.000	0.000	0.000
350	A	356	ALA	0	-0.088	-0.022	48.676	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	357	ALA	0	-0.044	-0.040	49.803	0.001	0.001	0.000	0.000	0.000	0.000
352	A	358	ASN	0	-0.063	-0.037	51.804	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	359	TYR	0	-0.003	0.011	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	360	THR	0	0.014	0.002	48.457	0.001	0.001	0.000	0.000	0.000	0.000
355	A	361	SER	0	0.031	0.007	46.836	0.000	0.000	0.000	0.000	0.000	0.000
356	A	362	SER	0	0.074	0.028	43.484	0.000	0.000	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.070	-0.027	45.438	0.001	0.001	0.000	0.000	0.000	0.000
358	A	364	ASN	0	-0.055	-0.018	48.532	0.001	0.001	0.000	0.000	0.000	0.000
359	A	365	LEU	0	0.045	0.036	43.142	0.001	0.001	0.000	0.000	0.000	0.000
360	A	366	PRO	0	-0.017	-0.007	46.531	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.776	-0.906	46.533	0.027	0.027	0.000	0.000	0.000	0.000
362	A	368	LYS	1	0.917	0.972	45.406	-0.039	-0.039	0.000	0.000	0.000	0.000
363	A	369	THR	0	-0.011	-0.046	41.828	0.001	0.001	0.000	0.000	0.000	0.000
364	A	370	LEU	0	-0.004	0.006	41.698	0.002	0.002	0.000	0.000	0.000	0.000
365	A	371	GLN	0	-0.008	-0.006	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	372	PHE	0	-0.024	-0.011	36.598	0.001	0.001	0.000	0.000	0.000	0.000
367	A	373	VAL	0	0.025	0.008	36.497	0.003	0.003	0.000	0.000	0.000	0.000
368	A	374	LYS	1	0.880	0.960	36.614	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	375	ASP	-1	-0.856	-0.921	37.431	0.038	0.038	0.000	0.000	0.000	0.000
370	A	376	HIS	1	0.732	0.866	34.231	-0.051	-0.051	0.000	0.000	0.000	0.000
371	A	377	PRO	0	0.077	0.036	31.637	0.003	0.003	0.000	0.000	0.000	0.000
372	A	378	LEU	0	-0.045	-0.004	25.401	0.001	0.001	0.000	0.000	0.000	0.000
373	A	379	MET	0	-0.032	-0.010	27.122	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	380	ASP	-1	-0.893	-0.989	26.828	0.123	0.123	0.000	0.000	0.000	0.000
375	A	381	ASP	-1	-0.870	-0.911	24.973	0.148	0.148	0.000	0.000	0.000	0.000
376	A	382	SER	0	-0.045	-0.027	19.640	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	383	VAL	0	0.025	0.024	20.534	0.009	0.009	0.000	0.000	0.000	0.000
378	A	384	THR	0	-0.001	-0.015	17.743	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	385	PRO	0	-0.023	-0.014	13.717	-0.034	-0.034	0.000	0.000	0.000	0.000
380	A	386	ILE	0	0.001	-0.015	15.963	0.014	0.014	0.000	0.000	0.000	0.000
381	A	387	ASP	-1	-0.918	-0.960	13.689	0.508	0.508	0.000	0.000	0.000	0.000
382	A	388	ASN	0	-0.091	-0.056	14.426	0.084	0.084	0.000	0.000	0.000	0.000
383	A	389	ARG	1	0.949	0.991	8.827	-0.932	-0.932	0.000	0.000	0.000	0.000
384	A	390	PRO	0	0.012	-0.027	7.119	-0.128	-0.128	0.000	0.000	0.000	0.000
385	A	391	ARG	1	0.899	0.948	8.381	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	392	LEU	0	0.016	0.009	5.559	0.012	0.012	0.000	0.000	0.000	0.000
387	A	393	ILE	0	-0.003	0.007	2.199	-1.123	-0.209	2.717	-0.866	-2.766	0.002
388	A	394	LYS	1	0.910	0.959	2.541	-3.915	-0.972	1.965	-2.206	-2.701	-0.022
389	A	395	LYS	1	0.975	0.983	2.362	-9.334	-8.146	9.402	-2.776	-7.814	0.024
390	A	396	ASP	-1	-0.924	-0.955	4.063	-0.365	-0.200	0.005	-0.056	-0.115	0.000
391	A	397	VAL	0	-0.034	-0.015	6.767	-0.073	-0.073	0.000	0.000	0.000	0.000
392	A	398	ASN	0	0.015	0.032	8.438	-0.092	-0.092	0.000	0.000	0.000	0.000
393	A	399	TYR	0	-0.044	-0.070	8.093	-0.069	-0.069	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.056	-0.060	12.037	0.032	0.032	0.000	0.000	0.000	0.000
395	A	401	GLN	0	-0.014	-0.003	15.586	0.046	0.046	0.000	0.000	0.000	0.000
396	A	402	ILE	0	-0.037	-0.028	13.564	-0.047	-0.047	0.000	0.000	0.000	0.000
397	A	403	VAL	0	0.018	0.032	16.924	0.031	0.031	0.000	0.000	0.000	0.000
398	A	404	VAL	0	-0.035	-0.027	16.459	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	405	ASP	-1	-0.790	-0.855	18.904	-0.081	-0.081	0.000	0.000	0.000	0.000
400	A	406	ARG	1	0.849	0.916	20.325	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	407	THR	0	-0.045	-0.032	21.319	0.007	0.007	0.000	0.000	0.000	0.000
402	A	408	GLN	0	-0.048	-0.032	22.722	0.002	0.002	0.000	0.000	0.000	0.000
403	A	409	ALA	0	0.033	0.027	22.702	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	410	LEU	0	-0.003	-0.013	24.629	0.011	0.011	0.000	0.000	0.000	0.000
405	A	411	ASP	-1	-0.882	-0.910	24.905	-0.047	-0.047	0.000	0.000	0.000	0.000
406	A	412	GLY	0	-0.001	-0.002	27.510	0.010	0.010	0.000	0.000	0.000	0.000
407	A	413	THR	0	-0.020	-0.026	21.305	0.016	0.016	0.000	0.000	0.000	0.000
408	A	414	VAL	0	-0.028	-0.014	21.760	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	415	TYR	0	-0.019	-0.021	17.083	0.007	0.007	0.000	0.000	0.000	0.000
410	A	416	ASP	-1	-0.788	-0.860	16.679	0.016	0.016	0.000	0.000	0.000	0.000
411	A	417	VAL	0	-0.031	-0.021	15.721	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	418	MET	0	-0.035	-0.016	10.433	0.036	0.036	0.000	0.000	0.000	0.000
413	A	419	PHE	0	0.023	0.010	14.589	-0.071	-0.071	0.000	0.000	0.000	0.000
414	A	420	VAL	0	0.027	0.000	11.345	0.040	0.040	0.000	0.000	0.000	0.000
415	A	421	SER	0	0.048	0.027	14.432	-0.045	-0.045	0.000	0.000	0.000	0.000
416	A	422	THR	0	0.019	0.010	12.555	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	423	ASP	-1	-0.858	-0.946	14.615	-0.208	-0.208	0.000	0.000	0.000	0.000
418	A	424	ARG	1	0.939	0.963	16.016	0.207	0.207	0.000	0.000	0.000	0.000
419	A	425	GLY	0	0.072	0.053	17.856	0.004	0.004	0.000	0.000	0.000	0.000
420	A	426	ALA	0	-0.043	-0.021	15.450	0.008	0.008	0.000	0.000	0.000	0.000
421	A	427	LEU	0	0.016	-0.002	16.245	0.005	0.005	0.000	0.000	0.000	0.000
422	A	428	HIS	0	0.018	0.031	9.789	-0.131	-0.131	0.000	0.000	0.000	0.000
423	A	429	LYS	1	0.812	0.905	13.784	0.318	0.318	0.000	0.000	0.000	0.000
424	A	430	ALA	0	-0.015	-0.019	10.365	-0.092	-0.092	0.000	0.000	0.000	0.000
425	A	431	ILE	0	0.027	0.031	12.137	0.113	0.113	0.000	0.000	0.000	0.000
426	A	432	SER	0	-0.031	-0.020	10.670	-0.062	-0.062	0.000	0.000	0.000	0.000
427	A	433	LEU	0	-0.038	-0.035	11.301	0.019	0.019	0.000	0.000	0.000	0.000
428	A	434	GLU	-1	-0.930	-0.962	12.610	0.268	0.268	0.000	0.000	0.000	0.000
429	A	435	HIS	0	0.027	0.017	10.851	-0.037	-0.037	0.000	0.000	0.000	0.000
430	A	436	ALA	0	-0.037	-0.025	7.312	0.061	0.061	0.000	0.000	0.000	0.000
431	A	437	VAL	0	-0.010	0.015	6.174	0.092	0.092	0.000	0.000	0.000	0.000
432	A	438	HIS	0	-0.017	-0.015	8.184	-0.526	-0.526	0.000	0.000	0.000	0.000
433	A	439	ILE	0	0.004	0.007	7.028	0.107	0.107	0.000	0.000	0.000	0.000
434	A	440	ILE	0	-0.022	0.005	11.108	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	441	GLU	-1	-0.864	-0.947	14.532	-0.300	-0.300	0.000	0.000	0.000	0.000
436	A	442	GLU	-1	-0.854	-0.935	13.453	-0.604	-0.604	0.000	0.000	0.000	0.000
437	A	443	THR	0	-0.012	-0.007	15.400	0.041	0.041	0.000	0.000	0.000	0.000
438	A	444	GLN	0	-0.037	-0.029	18.602	-0.029	-0.029	0.000	0.000	0.000	0.000
439	A	445	LEU	0	0.020	0.003	20.198	0.022	0.022	0.000	0.000	0.000	0.000
440	A	446	PHE	0	0.015	0.006	22.017	0.016	0.016	0.000	0.000	0.000	0.000
441	A	447	GLN	0	-0.030	-0.021	22.937	-0.014	-0.014	0.000	0.000	0.000	0.000
442	A	448	ASP	-1	-0.790	-0.876	25.179	-0.124	-0.124	0.000	0.000	0.000	0.000
443	A	449	PHE	0	-0.103	-0.056	19.837	0.004	0.004	0.000	0.000	0.000	0.000
444	A	450	GLU	-1	-0.877	-0.934	21.333	-0.110	-0.110	0.000	0.000	0.000	0.000
445	A	451	PRO	0	-0.048	-0.007	19.193	-0.019	-0.019	0.000	0.000	0.000	0.000
446	A	452	VAL	0	-0.047	-0.013	18.776	0.015	0.015	0.000	0.000	0.000	0.000
447	A	453	GLN	0	-0.058	-0.034	19.636	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	454	THR	0	-0.029	0.011	22.165	0.008	0.008	0.000	0.000	0.000	0.000
449	A	455	LEU	0	0.022	0.001	18.641	-0.013	-0.013	0.000	0.000	0.000	0.000
450	A	456	LEU	0	-0.007	0.007	22.677	0.013	0.013	0.000	0.000	0.000	0.000
451	A	457	LEU	0	0.019	0.014	22.248	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	458	SER	0	0.017	0.021	25.447	0.009	0.009	0.000	0.000	0.000	0.000
453	A	459	SER	0	-0.017	-0.029	28.341	0.002	0.002	0.000	0.000	0.000	0.000
454	A	460	LYS	1	0.834	0.917	30.815	0.048	0.048	0.000	0.000	0.000	0.000
455	A	461	LYS	1	0.932	0.963	32.699	0.038	0.038	0.000	0.000	0.000	0.000
456	A	462	GLY	0	0.034	0.013	33.414	0.001	0.001	0.000	0.000	0.000	0.000
457	A	463	ASN	0	0.012	0.003	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	464	ARG	1	0.903	0.960	24.966	0.086	0.086	0.000	0.000	0.000	0.000
459	A	465	PHE	0	0.015	-0.005	26.657	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	466	VAL	0	-0.011	0.004	21.513	0.007	0.007	0.000	0.000	0.000	0.000
461	A	467	TYR	0	-0.041	-0.053	24.809	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	468	ALA	0	0.013	-0.003	22.493	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	469	GLY	0	0.025	0.019	24.235	0.006	0.006	0.000	0.000	0.000	0.000
464	A	470	SER	0	0.040	0.016	24.140	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	471	ASN	0	0.092	0.042	25.531	0.016	0.016	0.000	0.000	0.000	0.000
466	A	472	SER	0	-0.014	-0.032	27.506	0.008	0.008	0.000	0.000	0.000	0.000
467	A	473	GLY	0	0.052	0.019	28.600	0.004	0.004	0.000	0.000	0.000	0.000
468	A	474	VAL	0	-0.047	-0.018	27.936	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	475	VAL	0	-0.022	-0.011	25.273	0.002	0.002	0.000	0.000	0.000	0.000
470	A	476	GLN	0	-0.004	-0.004	26.533	0.000	0.000	0.000	0.000	0.000	0.000
471	A	477	ALA	0	-0.008	-0.014	23.648	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	478	PRO	0	0.029	0.027	25.350	0.008	0.008	0.000	0.000	0.000	0.000
473	A	479	LEU	0	-0.014	-0.004	22.511	-0.014	-0.014	0.000	0.000	0.000	0.000
474	A	480	ALA	0	0.008	-0.006	21.724	-0.025	-0.025	0.000	0.000	0.000	0.000
475	A	481	PHE	0	0.042	0.018	21.023	0.022	0.022	0.000	0.000	0.000	0.000
476	A	482	CYS	0	-0.052	-0.004	23.560	0.004	0.004	0.000	0.000	0.000	0.000
477	A	483	GLY	0	0.060	0.027	26.227	0.000	0.000	0.000	0.000	0.000	0.000
478	A	484	LYS	1	0.812	0.896	24.886	0.174	0.174	0.000	0.000	0.000	0.000
479	A	485	HIS	0	-0.009	-0.004	21.648	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	486	GLY	0	0.014	0.002	26.570	0.012	0.012	0.000	0.000	0.000	0.000
481	A	487	THR	0	0.012	0.005	28.552	0.008	0.008	0.000	0.000	0.000	0.000
482	A	488	CYS	0	-0.031	-0.004	28.020	-0.009	-0.009	0.000	0.000	0.000	0.000
483	A	489	GLU	-1	-0.814	-0.934	25.971	-0.141	-0.141	0.000	0.000	0.000	0.000
484	A	490	ASP	-1	-0.911	-0.951	23.857	-0.224	-0.224	0.000	0.000	0.000	0.000
485	A	491	CYS	0	-0.127	-0.029	23.116	-0.022	-0.022	0.000	0.000	0.000	0.000
486	A	492	VAL	0	-0.004	0.008	23.288	-0.009	-0.009	0.000	0.000	0.000	0.000
487	A	493	LEU	0	-0.034	-0.029	20.044	-0.016	-0.016	0.000	0.000	0.000	0.000
488	A	494	ALA	0	-0.060	-0.024	18.733	-0.049	-0.049	0.000	0.000	0.000	0.000
489	A	495	ARG	1	0.896	0.953	13.607	0.363	0.363	0.000	0.000	0.000	0.000
490	A	496	ASP	-1	-0.718	-0.853	17.726	-0.257	-0.257	0.000	0.000	0.000	0.000
491	A	497	PRO	0	0.017	0.000	18.577	0.021	0.021	0.000	0.000	0.000	0.000
492	A	498	TYR	0	-0.066	-0.089	20.103	0.018	0.018	0.000	0.000	0.000	0.000
493	A	500	ALA	0	0.067	0.053	25.186	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	501	TRP	0	0.034	0.014	27.882	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	502	SER	0	0.051	-0.004	30.314	0.011	0.011	0.000	0.000	0.000	0.000
496	A	503	PRO	0	-0.007	-0.013	33.906	0.000	0.000	0.000	0.000	0.000	0.000
497	A	504	PRO	0	-0.024	-0.009	36.292	0.001	0.001	0.000	0.000	0.000	0.000
498	A	505	THR	0	0.025	0.027	35.590	0.003	0.003	0.000	0.000	0.000	0.000
499	A	506	ALA	0	-0.040	0.002	35.539	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	507	THR	0	0.015	0.000	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	509	VAL	0	-0.011	-0.018	29.704	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	510	ALA	0	0.040	-0.003	27.728	-0.008	-0.008	0.000	0.000	0.000	0.000
503	A	511	LEU	0	0.014	-0.017	26.708	0.010	0.010	0.000	0.000	0.000	0.000
504	A	512	HIS	0	-0.084	-0.048	27.336	0.003	0.003	0.000	0.000	0.000	0.000
505	A	513	GLN	0	-0.043	-0.022	30.751	0.000	0.000	0.000	0.000	0.000	0.000
506	A	514	THR	0	0.019	0.040	32.384	0.002	0.002	0.000	0.000	0.000	0.000
507	A	515	GLU	-1	-0.905	-0.959	34.291	-0.061	-0.061	0.000	0.000	0.000	0.000
508	A	516	SER	0	-0.047	-0.023	34.757	0.003	0.003	0.000	0.000	0.000	0.000
509	A	517	PRO	0	0.007	0.016	36.101	0.004	0.004	0.000	0.000	0.000	0.000
510	A	518	SER	0	0.050	0.048	35.248	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	519	ARG	1	0.947	0.945	34.446	0.030	0.030	0.000	0.000	0.000	0.000
512	A	520	GLY	0	-0.043	-0.030	35.879	0.001	0.001	0.000	0.000	0.000	0.000
513	A	521	LEU	0	-0.065	-0.009	31.378	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	522	ILE	0	0.013	0.006	28.434	0.002	0.002	0.000	0.000	0.000	0.000
515	A	523	GLN	0	0.023	-0.018	24.413	0.002	0.002	0.000	0.000	0.000	0.000
516	A	524	GLU	-1	-0.815	-0.895	23.347	-0.086	-0.086	0.000	0.000	0.000	0.000
517	A	525	MET	0	-0.022	0.020	18.470	-0.029	-0.029	0.000	0.000	0.000	0.000
518	A	526	SER	0	-0.033	-0.029	18.454	-0.025	-0.025	0.000	0.000	0.000	0.000
519	A	527	GLY	0	0.002	-0.042	18.916	-0.026	-0.026	0.000	0.000	0.000	0.000
520	A	528	ASP	-1	-0.825	-0.923	20.181	-0.126	-0.126	0.000	0.000	0.000	0.000
521	A	529	ALA	0	0.045	0.009	23.161	0.013	0.013	0.000	0.000	0.000	0.000
522	A	530	SER	0	-0.172	-0.080	25.487	0.010	0.010	0.000	0.000	0.000	0.000
523	A	531	VAL	0	0.041	0.024	27.009	0.007	0.007	0.000	0.000	0.000	0.000
524	A	533	PRO	0	-0.001	0.004	30.765	0.004	0.004	0.000	0.000	0.000	0.000
525	A	534	ASP	-1	-0.838	-0.935	33.755	-0.093	-0.093	0.000	0.000	0.000	0.000
526	A	535	LYS	1	0.870	0.942	29.253	0.116	0.116	0.000	0.000	0.000	0.000
527	A	536	SER	0	0.081	0.053	31.083	0.004	0.004	0.000	0.000	0.000	0.000
528	A	537	LYS	1	0.802	0.897	31.943	0.091	0.091	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.048	0.030	31.652	0.001	0.001	0.000	0.000	0.000	0.000
530	A	539	SER	0	-0.057	-0.022	32.394	0.009	0.009	0.000	0.000	0.000	0.000
531	A	540	TYR	0	0.071	0.019	34.537	0.000	0.000	0.000	0.000	0.000	0.000
532	A	541	ARG	1	0.909	0.957	35.813	0.092	0.092	0.000	0.000	0.000	0.000
533	A	542	GLN	0	0.016	0.020	39.664	0.001	0.001	0.000	0.000	0.000	0.000
534	A	543	HIS	0	-0.070	-0.054	37.921	0.001	0.001	0.000	0.000	0.000	0.000
535	A	544	PHE	0	0.084	0.039	43.040	0.002	0.002	0.000	0.000	0.000	0.000
536	A	545	PHE	0	-0.018	-0.010	40.245	0.000	0.000	0.000	0.000	0.000	0.000
537	A	546	LYS	1	0.920	0.955	45.809	0.046	0.046	0.000	0.000	0.000	0.000
538	A	547	HIS	0	0.118	0.058	46.902	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	548	GLY	0	-0.074	-0.028	46.961	0.001	0.001	0.000	0.000	0.000	0.000
540	A	549	GLY	0	-0.033	-0.019	45.052	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	550	THR	0	0.008	-0.009	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	551	ALA	0	-0.018	-0.013	38.908	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	552	GLU	-1	-0.848	-0.942	33.286	-0.108	-0.108	0.000	0.000	0.000	0.000
544	A	553	LEU	0	-0.049	-0.011	33.778	0.000	0.000	0.000	0.000	0.000	0.000
545	A	554	LYS	1	0.956	0.966	31.649	0.097	0.097	0.000	0.000	0.000	0.000
546	A	555	CYS	0	-0.015	0.002	27.705	-0.006	-0.006	0.000	0.000	0.000	0.000
547	A	556	SER	0	-0.019	-0.009	25.349	-0.008	-0.008	0.000	0.000	0.000	0.000
548	A	557	GLN	0	0.049	0.022	20.406	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	558	LYS	1	0.846	0.899	20.510	0.265	0.265	0.000	0.000	0.000	0.000
550	A	559	SER	0	-0.062	-0.035	17.230	-0.042	-0.042	0.000	0.000	0.000	0.000
551	A	560	ASN	0	-0.006	-0.014	13.947	0.089	0.089	0.000	0.000	0.000	0.000
552	A	561	LEU	0	-0.060	-0.024	10.221	-0.041	-0.041	0.000	0.000	0.000	0.000
553	A	562	ALA	0	-0.009	0.013	14.188	0.017	0.017	0.000	0.000	0.000	0.000
554	A	563	ARG	1	0.883	0.966	17.662	0.219	0.219	0.000	0.000	0.000	0.000
555	A	564	VAL	0	0.028	0.002	19.369	0.021	0.021	0.000	0.000	0.000	0.000
556	A	565	PHE	0	-0.087	-0.046	22.893	0.009	0.009	0.000	0.000	0.000	0.000
557	A	566	TRP	0	0.059	0.027	25.772	0.006	0.006	0.000	0.000	0.000	0.000
558	A	567	LYS	1	0.899	0.947	29.532	0.100	0.100	0.000	0.000	0.000	0.000
559	A	568	PHE	0	0.013	0.005	32.185	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	569	GLN	0	0.043	0.030	35.889	0.003	0.003	0.000	0.000	0.000	0.000
561	A	570	ASN	0	-0.041	-0.028	36.226	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	571	GLY	0	0.050	0.035	33.935	0.000	0.000	0.000	0.000	0.000	0.000
563	A	572	VAL	0	-0.055	-0.029	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	573	LEU	0	-0.004	0.003	31.061	0.005	0.005	0.000	0.000	0.000	0.000
565	A	574	LYS	1	0.920	0.957	29.674	0.079	0.079	0.000	0.000	0.000	0.000
566	A	575	ALA	0	0.006	-0.005	28.863	0.006	0.006	0.000	0.000	0.000	0.000
567	A	576	GLU	-1	-0.849	-0.922	29.150	-0.079	-0.079	0.000	0.000	0.000	0.000
568	A	577	SER	0	-0.078	-0.017	31.107	0.001	0.001	0.000	0.000	0.000	0.000
569	A	578	PRO	0	0.042	0.006	34.521	0.002	0.002	0.000	0.000	0.000	0.000
570	A	579	LYS	1	0.859	0.940	36.515	0.060	0.060	0.000	0.000	0.000	0.000
571	A	580	TYR	0	-0.003	-0.008	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	581	GLY	0	0.098	0.036	31.860	0.003	0.003	0.000	0.000	0.000	0.000
573	A	582	LEU	0	-0.059	-0.042	25.384	-0.007	-0.007	0.000	0.000	0.000	0.000
574	A	583	MET	0	0.045	0.037	27.488	-0.009	-0.009	0.000	0.000	0.000	0.000
575	A	584	GLY	0	0.010	-0.002	25.771	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	585	ARG	1	0.926	0.951	17.487	0.243	0.243	0.000	0.000	0.000	0.000
577	A	586	LYS	1	0.953	0.960	23.207	0.145	0.145	0.000	0.000	0.000	0.000
578	A	587	ASN	0	0.004	0.012	25.788	-0.003	-0.003	0.000	0.000	0.000	0.000
579	A	588	LEU	0	-0.010	0.028	29.509	0.001	0.001	0.000	0.000	0.000	0.000
580	A	589	LEU	0	-0.004	0.014	31.682	0.002	0.002	0.000	0.000	0.000	0.000
581	A	590	ILE	0	0.010	-0.001	34.385	0.000	0.000	0.000	0.000	0.000	0.000
582	A	591	PHE	0	-0.016	0.011	34.795	0.002	0.002	0.000	0.000	0.000	0.000
583	A	592	ASN	0	0.028	0.016	39.720	0.002	0.002	0.000	0.000	0.000	0.000
584	A	593	LEU	0	-0.014	-0.001	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	594	SER	0	0.032	0.027	44.032	0.004	0.004	0.000	0.000	0.000	0.000
586	A	595	GLU	-1	-0.797	-0.952	45.516	-0.048	-0.048	0.000	0.000	0.000	0.000
587	A	596	GLY	0	-0.058	-0.008	45.027	0.000	0.000	0.000	0.000	0.000	0.000
588	A	597	ASP	-1	-0.872	-0.939	41.221	-0.061	-0.061	0.000	0.000	0.000	0.000
589	A	598	SER	0	0.037	0.025	41.699	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	599	GLY	0	0.040	0.001	41.749	0.001	0.001	0.000	0.000	0.000	0.000
591	A	600	VAL	0	-0.055	-0.021	37.740	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	601	TYR	0	-0.025	-0.026	34.736	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	602	GLN	0	-0.050	-0.036	32.172	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	604	LEU	0	-0.009	-0.014	27.139	0.001	0.001	0.000	0.000	0.000	0.000
595	A	605	SER	0	0.023	0.005	22.593	-0.012	-0.012	0.000	0.000	0.000	0.000
596	A	606	GLU	-1	-0.897	-0.956	19.219	-0.258	-0.258	0.000	0.000	0.000	0.000
597	A	607	GLU	-1	-0.768	-0.883	15.943	-0.500	-0.500	0.000	0.000	0.000	0.000
598	A	608	ARG	1	0.874	0.943	13.908	0.542	0.542	0.000	0.000	0.000	0.000
599	A	609	VAL	0	-0.007	0.033	14.869	-0.073	-0.073	0.000	0.000	0.000	0.000
600	A	610	LYS	1	0.967	0.989	14.977	0.047	0.047	0.000	0.000	0.000	0.000
601	A	611	ASN	0	-0.007	0.002	15.850	-0.017	-0.017	0.000	0.000	0.000	0.000
602	A	612	LYS	1	0.934	0.992	18.451	0.140	0.140	0.000	0.000	0.000	0.000
603	A	613	THR	0	-0.018	-0.018	18.526	-0.023	-0.023	0.000	0.000	0.000	0.000
604	A	614	VAL	0	0.030	0.011	20.198	0.030	0.030	0.000	0.000	0.000	0.000
605	A	615	PHE	0	0.003	-0.002	22.189	-0.018	-0.018	0.000	0.000	0.000	0.000
606	A	616	GLN	0	-0.023	-0.017	23.871	0.026	0.026	0.000	0.000	0.000	0.000
607	A	617	VAL	0	-0.022	-0.012	27.023	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	618	VAL	0	0.030	0.022	25.650	0.002	0.002	0.000	0.000	0.000	0.000
609	A	619	ALA	0	-0.010	-0.015	28.833	0.006	0.006	0.000	0.000	0.000	0.000
610	A	620	LYS	1	0.928	0.980	31.999	0.083	0.083	0.000	0.000	0.000	0.000
611	A	621	HIS	0	0.027	0.017	33.237	0.007	0.007	0.000	0.000	0.000	0.000
612	A	622	VAL	0	-0.034	-0.009	37.519	0.001	0.001	0.000	0.000	0.000	0.000
613	A	623	LEU	0	-0.043	-0.034	39.224	0.000	0.000	0.000	0.000	0.000	0.000
614	A	624	GLU	-1	-0.852	-0.910	42.040	-0.048	-0.048	0.000	0.000	0.000	0.000
615	A	625	VAL	0	-0.092	-0.007	45.079	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	626	LYS	1	0.990	0.983	46.661	0.050	0.050	0.000	0.000	0.000	0.000
617	A	627	VAL	0	0.005	0.005	50.322	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE)