FMO DATABASE

FMODB ID: 6NJVZ

Calculation Name: 5J7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J7U

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	609
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11680246.817331
FMO2-HF: Nuclear repulsion	11444274.017739
FMO2-HF: Total energy	-235972.799592
FMO2-MP2: Total energy	-236667.481141

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:12:GLY)

Summations of interaction energy for fragment #1(A:12:GLY)

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.
-11.927	-12.531	10.909	-5.6	-4.707	-0.048

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.018

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	14	ALA	0	0.038	0.016	3.243	-1.687	-0.353	0.007	-0.620	-0.722	0.002
4	A	15	ASP	-1	-0.788	-0.894	1.862	-14.568	-16.866	10.901	-4.823	-3.781	-0.050
5	A	16	ARG	1	0.867	0.910	3.730	2.373	2.733	0.001	-0.157	-0.204	0.000
6	A	17	MET	0	-0.038	-0.026	5.555	0.841	0.841	0.000	0.000	0.000	0.000
7	A	18	ILE	0	-0.003	0.011	6.881	0.296	0.296	0.000	0.000	0.000	0.000
8	A	19	MET	0	0.004	0.001	6.239	0.333	0.333	0.000	0.000	0.000	0.000
9	A	20	ALA	0	-0.012	0.007	7.776	0.223	0.223	0.000	0.000	0.000	0.000
10	A	21	ASN	0	0.050	0.013	7.379	0.285	0.285	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.836	-0.901	6.607	-0.809	-0.809	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.031	0.025	9.582	0.118	0.118	0.000	0.000	0.000	0.000
13	A	24	LEU	0	0.012	0.014	11.867	0.086	0.086	0.000	0.000	0.000	0.000
14	A	25	ASN	0	-0.038	-0.032	11.351	0.123	0.123	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.894	-0.941	13.688	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	27	ARG	1	0.814	0.882	15.829	0.324	0.324	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.017	0.013	16.194	0.036	0.036	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.960	0.976	18.185	0.160	0.160	0.000	0.000	0.000	0.000
19	A	30	SER	0	-0.042	-0.016	19.836	0.024	0.024	0.000	0.000	0.000	0.000
20	A	31	ILE	0	0.024	0.002	21.123	0.018	0.018	0.000	0.000	0.000	0.000
21	A	32	MET	0	-0.009	0.009	22.769	0.010	0.010	0.000	0.000	0.000	0.000
22	A	33	CYS	0	-0.058	-0.027	24.262	0.019	0.019	0.000	0.000	0.000	0.000
23	A	34	LEU	0	-0.015	-0.010	25.212	0.012	0.012	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.892	0.943	27.111	0.140	0.140	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.017	0.011	28.842	0.007	0.007	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.891	0.943	28.108	0.081	0.081	0.000	0.000	0.000	0.000
27	A	38	GLN	0	-0.050	-0.026	31.382	0.001	0.001	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.016	0.024	33.891	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	PHE	0	-0.043	-0.016	31.945	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.017	-0.017	33.368	0.000	0.000	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.787	-0.870	29.325	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	43	PRO	0	-0.003	0.003	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	44	THR	0	-0.022	-0.037	24.526	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	45	PRO	0	-0.036	-0.030	21.353	0.004	0.004	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.018	-0.009	24.363	0.002	0.002	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.044	0.010	23.141	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.075	0.033	23.098	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.875	-0.923	23.060	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.028	0.000	17.804	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.812	-0.918	19.331	-0.251	-0.251	0.000	0.000	0.000	0.000
41	A	52	ARG	1	0.863	0.947	21.507	0.181	0.181	0.000	0.000	0.000	0.000
42	A	53	THR	0	-0.114	-0.061	15.559	0.015	0.015	0.000	0.000	0.000	0.000
43	A	54	HIS	0	0.005	0.004	11.545	0.049	0.049	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.037	0.020	16.435	0.041	0.041	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.017	-0.010	17.110	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.006	-0.010	15.393	0.029	0.029	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.016	0.005	19.242	0.024	0.024	0.000	0.000	0.000	0.000
48	A	59	ASN	0	0.000	-0.016	21.577	0.016	0.016	0.000	0.000	0.000	0.000
49	A	60	SER	0	0.016	0.012	24.337	0.003	0.003	0.000	0.000	0.000	0.000
50	A	61	HIS	0	-0.006	0.007	27.462	0.017	0.017	0.000	0.000	0.000	0.000
51	A	62	TYR	0	-0.022	-0.008	29.251	0.000	0.000	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.937	0.966	32.164	0.115	0.115	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.027	0.025	35.152	0.001	0.001	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.022	-0.012	38.857	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.001	-0.007	40.736	0.002	0.002	0.000	0.000	0.000	0.000
56	A	67	ALA	0	-0.005	-0.001	43.938	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	MET	0	0.000	0.004	45.716	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.009	0.004	47.576	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	70	TYR	0	-0.055	-0.032	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.889	-0.942	51.438	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	72	TYR	0	-0.082	-0.066	50.477	0.000	0.000	0.000	0.000	0.000	0.000
62	A	73	GLN	0	0.027	0.029	55.892	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.836	0.900	59.136	0.033	0.033	0.000	0.000	0.000	0.000
64	A	75	THR	0	-0.040	-0.021	61.816	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.868	0.908	64.509	0.029	0.029	0.000	0.000	0.000	0.000
66	A	77	PRO	0	-0.010	0.000	67.405	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	ASN	0	-0.001	0.002	68.001	0.000	0.000	0.000	0.000	0.000	0.000
68	A	79	THR	0	0.004	-0.001	70.792	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	GLY	0	-0.004	0.017	72.707	0.001	0.001	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.023	-0.027	72.531	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.015	0.024	69.905	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.007	-0.010	71.858	0.000	0.000	0.000	0.000	0.000	0.000
73	A	84	TYR	0	-0.001	-0.029	68.164	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.073	-0.041	70.585	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.007	0.003	70.547	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	THR	0	0.005	-0.010	68.189	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.041	-0.008	66.938	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.031	0.014	66.151	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.018	0.007	63.395	0.001	0.001	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.023	-0.014	64.439	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.015	0.017	58.811	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	93	PRO	0	0.018	0.012	61.992	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.003	0.037	59.128	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.064	-0.030	58.216	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.063	0.032	55.765	0.000	0.000	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.841	-0.909	53.171	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.072	-0.041	49.696	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	PHE	0	0.014	0.019	53.388	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.005	-0.022	48.910	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	101	ASP	-1	-0.828	-0.872	49.100	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	102	MET	0	0.022	0.016	51.180	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.026	-0.003	53.857	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.024	0.015	55.917	0.001	0.001	0.000	0.000	0.000	0.000
94	A	105	HIS	0	-0.079	-0.011	59.529	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	VAL	0	0.008	-0.012	61.054	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	GLN	0	-0.045	-0.020	63.477	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	LEU	0	-0.015	-0.004	65.590	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	ALA	0	0.017	0.003	68.332	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.009	0.021	70.770	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	THR	0	-0.022	-0.012	70.840	0.001	0.001	0.000	0.000	0.000	0.000
101	A	112	SER	0	0.029	-0.022	72.864	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.017	0.004	75.298	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.020	0.017	77.257	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.012	0.014	80.993	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.009	0.007	83.381	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	THR	0	-0.015	0.001	84.357	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.010	0.004	83.637	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	PRO	0	0.004	0.007	81.708	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.055	0.017	84.977	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.023	0.013	85.364	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	PRO	0	-0.019	-0.004	82.842	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	ALA	0	0.017	0.010	85.486	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.022	-0.017	86.796	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.012	0.007	82.695	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.004	0.007	86.537	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.013	-0.011	89.311	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.818	-0.906	92.560	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.831	-0.914	93.175	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	130	GLN	0	-0.072	-0.034	92.405	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.013	-0.002	93.179	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.007	0.005	91.352	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	THR	0	0.020	0.012	92.205	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.019	0.002	91.977	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.020	-0.016	88.796	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	SER	0	-0.020	-0.022	87.471	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.013	0.010	87.475	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.009	0.000	87.806	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.017	0.027	88.609	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	ALA	0	0.016	0.009	89.138	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.034	-0.018	88.091	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.807	-0.901	89.941	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.030	-0.024	87.911	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.038	0.029	91.547	0.000	0.000	0.000	0.000	0.000	0.000
134	A	145	THR	0	0.001	0.013	91.098	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.015	-0.019	87.774	0.000	0.000	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.039	0.013	89.856	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	VAL	0	-0.067	-0.040	85.222	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	TYR	0	-0.020	-0.017	88.622	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	THR	0	-0.034	-0.019	84.905	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.009	0.010	86.562	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	TYR	0	-0.020	-0.026	83.512	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	THR	0	0.018	0.001	84.355	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.002	-0.018	80.466	0.000	0.000	0.000	0.000	0.000	0.000
144	A	155	SER	0	0.043	0.019	82.971	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.013	-0.023	81.036	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	VAL	0	-0.021	-0.006	78.452	0.000	0.000	0.000	0.000	0.000	0.000
147	A	158	ASN	0	0.071	0.035	78.566	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	GLN	0	0.012	-0.009	70.418	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	GLN	0	-0.072	-0.027	75.447	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	GLY	0	0.037	0.019	77.850	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.053	-0.019	79.597	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	THR	0	0.014	-0.004	82.688	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.075	-0.033	82.172	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.006	-0.006	85.410	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.022	-0.008	87.870	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.035	-0.021	88.241	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.000	0.019	87.799	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.004	-0.003	86.120	0.000	0.000	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.009	-0.009	81.416	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.030	-0.023	78.009	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	ASN	0	-0.044	-0.014	75.531	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	PHE	0	0.005	0.010	70.780	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	VAL	0	0.005	-0.001	71.023	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.844	0.930	65.519	0.021	0.021	0.000	0.000	0.000	0.000
165	A	176	TYR	0	0.048	0.015	63.689	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	CYS	0	-0.057	-0.010	61.442	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	GLU	-1	-0.781	-0.885	56.332	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	179	TYR	0	-0.021	-0.016	52.286	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.045	0.029	57.348	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.032	0.001	58.637	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.089	-0.041	53.479	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.852	0.918	57.687	0.025	0.025	0.000	0.000	0.000	0.000
173	A	184	LEU	0	0.005	-0.006	61.149	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	PHE	0	-0.005	0.001	59.176	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.885	0.938	61.020	0.023	0.023	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.879	0.913	61.400	0.025	0.025	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.003	0.012	57.514	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	LYS	1	0.866	0.926	58.997	0.028	0.028	0.000	0.000	0.000	0.000
179	A	190	PHE	0	0.018	0.015	55.302	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.820	-0.887	59.242	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.050	0.010	58.752	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.050	-0.034	62.154	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	GLY	0	0.006	0.011	65.331	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	ASN	0	-0.054	-0.023	63.069	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	PRO	0	0.008	0.013	60.291	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.039	-0.009	55.291	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.820	-0.938	52.746	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.922	-0.967	56.120	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	200	TYR	0	0.014	0.018	54.947	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.021	-0.016	57.374	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.056	0.023	57.260	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.028	-0.012	56.925	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.029	0.014	53.272	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	ALA	0	-0.006	0.000	52.325	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	206	ILE	0	-0.027	-0.009	52.531	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	MET	0	0.001	0.021	49.891	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	208	TYR	0	0.038	0.018	45.446	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	209	ASN	0	-0.028	-0.016	47.561	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	210	LYS	1	0.778	0.910	48.179	0.033	0.033	0.000	0.000	0.000	0.000
200	A	211	PHE	0	0.036	0.020	43.878	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	HIS	0	-0.008	-0.006	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.029	-0.014	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	214	PRO	0	0.075	0.056	39.848	0.002	0.002	0.000	0.000	0.000	0.000
204	A	215	ASP	-1	-0.787	-0.912	41.347	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	216	PHE	0	-0.043	-0.020	37.528	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.847	0.907	41.123	0.069	0.069	0.000	0.000	0.000	0.000
207	A	218	LEU	0	0.027	0.032	44.446	0.003	0.003	0.000	0.000	0.000	0.000
208	A	219	THR	0	0.031	0.007	46.812	0.003	0.003	0.000	0.000	0.000	0.000
209	A	220	GLY	0	-0.022	-0.004	47.919	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	TRP	0	0.023	-0.014	48.584	0.001	0.001	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.934	0.968	50.237	0.041	0.041	0.000	0.000	0.000	0.000
212	A	223	ARG	1	0.975	0.990	52.116	0.044	0.044	0.000	0.000	0.000	0.000
213	A	224	LEU	0	-0.010	0.012	50.902	0.001	0.001	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.008	0.004	53.667	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.057	0.027	56.441	0.001	0.001	0.000	0.000	0.000	0.000
216	A	227	GLN	0	-0.014	0.001	54.534	0.002	0.002	0.000	0.000	0.000	0.000
217	A	228	GLU	-1	-0.809	-0.893	55.829	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	229	VAL	0	-0.042	-0.035	51.572	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	PRO	0	0.009	0.003	52.254	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	VAL	0	-0.032	-0.007	53.119	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	232	GLU	-1	-0.928	-0.968	49.565	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	233	ALA	0	0.002	-0.002	53.498	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.006	0.000	53.484	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.050	-0.033	55.206	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	ASN	0	0.030	0.000	57.280	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.015	-0.004	55.247	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	VAL	0	-0.044	-0.017	56.149	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	ASN	0	-0.027	0.000	54.466	0.000	0.000	0.000	0.000	0.000	0.000
229	A	240	ILE	0	0.036	0.006	56.078	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.036	0.020	53.509	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	SER	0	-0.003	-0.009	55.486	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	THR	0	-0.007	0.003	57.922	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	THR	0	0.027	0.001	59.507	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	245	PRO	0	-0.019	-0.006	60.826	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	TRP	0	-0.005	0.015	61.992	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	GLY	0	0.047	0.021	66.017	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	SER	0	0.050	-0.006	68.231	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	PRO	0	-0.019	-0.009	69.034	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	ILE	0	0.016	0.025	66.523	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	VAL	0	-0.025	0.003	63.272	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.028	-0.022	62.525	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.002	0.018	63.589	0.001	0.001	0.000	0.000	0.000	0.000
243	A	254	SER	0	-0.012	-0.020	64.402	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.792	-0.887	65.865	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	VAL	0	-0.021	-0.011	67.832	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.092	-0.055	66.225	0.001	0.001	0.000	0.000	0.000	0.000
247	A	258	GLY	0	-0.011	0.006	65.176	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	THR	0	-0.060	-0.032	60.789	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.005	0.005	59.821	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.003	-0.006	61.801	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	THR	0	-0.005	-0.016	59.860	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.010	0.010	61.377	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	SER	0	-0.064	-0.027	62.806	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	PRO	0	-0.007	-0.002	60.803	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	VAL	0	0.040	0.016	56.962	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.047	-0.028	58.962	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	268	ALA	0	-0.017	0.000	55.013	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	ALA	0	0.034	0.010	50.766	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	ILE	0	-0.009	-0.006	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	271	THR	0	0.009	-0.002	51.691	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	ALA	0	-0.003	0.004	51.240	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	ARG	1	0.973	0.989	51.739	0.031	0.031	0.000	0.000	0.000	0.000
263	A	274	LYS	1	0.991	0.999	52.710	0.018	0.018	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.014	0.015	48.866	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	THR	0	-0.002	0.000	53.023	0.001	0.001	0.000	0.000	0.000	0.000
266	A	277	GLN	0	0.011	-0.004	49.429	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	278	VAL	0	0.002	0.015	55.054	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	VAL	0	0.001	0.005	57.022	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	280	PHE	0	0.054	0.015	59.330	0.001	0.001	0.000	0.000	0.000	0.000
270	A	281	GLY	0	-0.019	0.000	60.558	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	ALA	0	0.034	0.009	61.112	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	GLN	0	-0.030	-0.017	59.746	0.000	0.000	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.005	-0.027	61.608	0.001	0.001	0.000	0.000	0.000	0.000
274	A	285	PRO	0	-0.021	-0.015	63.977	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	LYS	1	0.834	0.928	64.310	0.026	0.026	0.000	0.000	0.000	0.000
276	A	287	ALA	0	0.017	0.013	70.144	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	THR	0	0.025	0.025	72.119	0.001	0.001	0.000	0.000	0.000	0.000
278	A	289	GLN	0	-0.083	-0.031	66.171	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	290	GLU	-1	-0.834	-0.942	67.294	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	291	GLN	0	-0.032	-0.010	67.441	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	LEU	0	-0.018	0.011	61.362	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	293	ASN	0	-0.038	-0.022	62.044	0.000	0.000	0.000	0.000	0.000	0.000
283	A	294	MET	0	-0.022	-0.002	59.218	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	295	PHE	0	0.016	-0.012	56.063	0.000	0.000	0.000	0.000	0.000	0.000
285	A	296	VAL	0	0.057	0.038	55.493	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	297	PRO	0	-0.018	-0.007	51.535	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.001	0.008	53.593	0.001	0.001	0.000	0.000	0.000	0.000
288	A	299	LEU	0	-0.041	-0.028	50.037	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	300	PHE	0	0.041	0.038	50.544	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	301	TRP	0	0.056	0.017	47.636	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	302	PHE	0	-0.003	0.004	47.316	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	303	ARG	1	0.891	0.946	46.058	0.054	0.054	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.794	-0.866	42.046	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	305	PRO	0	0.056	0.016	43.365	0.001	0.001	0.000	0.000	0.000	0.000
295	A	306	ARG	1	0.787	0.865	37.091	0.087	0.087	0.000	0.000	0.000	0.000
296	A	307	LEU	0	-0.077	-0.036	43.522	0.001	0.001	0.000	0.000	0.000	0.000
297	A	308	ALA	0	0.020	0.021	46.662	0.003	0.003	0.000	0.000	0.000	0.000
298	A	309	ILE	0	-0.012	0.001	49.489	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.031	0.013	52.161	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	SER	0	-0.035	-0.042	53.669	0.002	0.002	0.000	0.000	0.000	0.000
301	A	312	VAL	0	0.020	-0.012	56.121	0.002	0.002	0.000	0.000	0.000	0.000
302	A	313	SER	0	-0.019	0.003	55.196	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	ILE	0	-0.011	-0.006	56.262	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	PRO	0	0.029	0.043	59.541	0.000	0.000	0.000	0.000	0.000	0.000
305	A	316	TYR	0	0.036	0.006	62.197	0.001	0.001	0.000	0.000	0.000	0.000
306	A	317	GLY	0	-0.011	-0.001	64.380	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	GLN	0	-0.003	0.004	63.478	0.000	0.000	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.728	0.846	59.564	0.038	0.038	0.000	0.000	0.000	0.000
309	A	320	PHE	0	-0.021	-0.008	62.424	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	ILE	0	-0.002	0.003	58.123	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	THR	0	-0.033	-0.049	61.902	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	VAL	0	-0.015	-0.017	61.497	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	ASP	-1	-0.822	-0.865	64.035	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	325	ILE	0	-0.017	-0.018	65.067	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.772	-0.858	65.518	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	327	GLN	0	-0.016	-0.033	67.539	0.001	0.001	0.000	0.000	0.000	0.000
317	A	328	GLN	0	0.042	-0.006	69.428	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	SER	0	0.010	0.001	70.121	0.000	0.000	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.063	-0.018	66.634	0.001	0.001	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.045	-0.025	64.249	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	LEU	0	-0.004	-0.001	66.176	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	333	PHE	0	0.005	-0.001	66.403	0.001	0.001	0.000	0.000	0.000	0.000
323	A	334	THR	0	0.032	0.007	70.350	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	ALA	0	-0.044	-0.010	69.933	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	PRO	0	0.026	0.009	71.236	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	GLY	0	0.066	0.028	72.293	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	ASN	0	-0.026	-0.006	74.315	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	LEU	0	-0.006	-0.009	76.038	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	PHE	0	-0.003	-0.001	71.977	0.000	0.000	0.000	0.000	0.000	0.000
330	A	341	LEU	0	0.013	0.018	77.248	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	GLN	0	0.002	0.008	77.707	0.000	0.000	0.000	0.000	0.000	0.000
332	A	343	THR	0	0.020	0.012	77.923	0.000	0.000	0.000	0.000	0.000	0.000
333	A	344	THR	0	-0.049	-0.030	78.741	0.000	0.000	0.000	0.000	0.000	0.000
334	A	345	VAL	0	0.020	0.023	80.223	0.000	0.000	0.000	0.000	0.000	0.000
335	A	346	GLU	-1	-0.823	-0.894	81.390	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	347	THR	0	0.008	0.001	83.018	0.000	0.000	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.030	0.007	85.353	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	LEU	0	-0.017	0.011	86.057	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	THR	0	-0.003	-0.003	88.451	0.000	0.000	0.000	0.000	0.000	0.000
340	A	351	THR	0	0.014	-0.021	91.416	0.000	0.000	0.000	0.000	0.000	0.000
341	A	352	GLY	0	0.011	0.019	94.023	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	ALA	0	0.022	-0.005	97.777	0.000	0.000	0.000	0.000	0.000	0.000
343	A	354	GLY	0	0.080	0.041	99.169	0.000	0.000	0.000	0.000	0.000	0.000
344	A	355	LYS	1	0.827	0.954	93.213	0.003	0.003	0.000	0.000	0.000	0.000
345	A	356	GLY	0	0.015	-0.005	92.118	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	THR	0	-0.012	-0.012	93.104	0.000	0.000	0.000	0.000	0.000	0.000
347	A	358	ALA	0	0.035	0.018	94.909	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	THR	0	-0.093	-0.056	95.891	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	GLY	0	-0.035	0.002	95.500	0.000	0.000	0.000	0.000	0.000	0.000
350	A	361	VAL	0	0.008	-0.002	95.777	0.000	0.000	0.000	0.000	0.000	0.000
351	A	362	LEU	0	-0.034	-0.034	93.557	0.000	0.000	0.000	0.000	0.000	0.000
352	A	363	LEU	0	0.049	0.037	88.710	0.000	0.000	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.057	-0.029	88.531	0.000	0.000	0.000	0.000	0.000	0.000
354	A	365	GLN	0	-0.003	-0.014	83.065	0.000	0.000	0.000	0.000	0.000	0.000
355	A	366	TYR	0	-0.029	-0.018	82.734	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	ASN	0	-0.047	-0.024	80.162	0.000	0.000	0.000	0.000	0.000	0.000
357	A	368	ARG	1	0.905	0.950	79.679	0.009	0.009	0.000	0.000	0.000	0.000
358	A	369	TYR	0	0.017	0.021	75.574	0.000	0.000	0.000	0.000	0.000	0.000
359	A	370	THR	0	-0.033	-0.023	76.107	0.000	0.000	0.000	0.000	0.000	0.000
360	A	371	THR	0	0.024	0.011	73.294	0.000	0.000	0.000	0.000	0.000	0.000
361	A	372	TYR	0	0.026	-0.001	73.463	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	THR	0	0.038	0.023	72.872	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	374	PRO	0	-0.021	-0.010	70.364	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	THR	0	-0.030	-0.023	73.676	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	LEU	0	-0.023	-0.010	74.378	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	ALA	0	0.025	0.012	77.651	0.001	0.001	0.000	0.000	0.000	0.000
367	A	378	SER	0	-0.011	-0.013	80.482	0.000	0.000	0.000	0.000	0.000	0.000
368	A	379	GLY	0	0.016	-0.002	83.151	0.000	0.000	0.000	0.000	0.000	0.000
369	A	380	SER	0	-0.030	-0.002	79.536	0.000	0.000	0.000	0.000	0.000	0.000
370	A	381	SER	0	-0.019	-0.018	77.762	0.000	0.000	0.000	0.000	0.000	0.000
371	A	382	ILE	0	0.031	0.005	72.701	0.000	0.000	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.784	-0.867	75.898	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	384	GLY	0	0.006	0.015	75.928	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	385	THR	0	-0.074	-0.058	77.523	0.000	0.000	0.000	0.000	0.000	0.000
375	A	386	GLN	0	-0.033	0.002	69.628	0.000	0.000	0.000	0.000	0.000	0.000
376	A	387	ALA	0	0.024	0.016	73.755	0.000	0.000	0.000	0.000	0.000	0.000
377	A	388	VAL	0	-0.010	-0.008	68.179	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	389	GLN	0	0.005	0.008	70.341	0.000	0.000	0.000	0.000	0.000	0.000
379	A	390	ASN	0	-0.018	-0.021	65.933	0.001	0.001	0.000	0.000	0.000	0.000
380	A	391	ILE	0	-0.001	-0.005	64.583	0.000	0.000	0.000	0.000	0.000	0.000
381	A	392	GLU	-1	-0.758	-0.856	63.672	-0.032	-0.032	0.000	0.000	0.000	0.000
382	A	393	LEU	0	0.017	0.027	58.348	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	394	TYR	0	0.004	-0.009	57.183	0.000	0.000	0.000	0.000	0.000	0.000
384	A	395	ILE	0	-0.004	-0.016	56.148	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	396	ASN	0	-0.015	-0.005	49.558	0.001	0.001	0.000	0.000	0.000	0.000
386	A	397	ASN	0	-0.019	-0.012	53.741	0.001	0.001	0.000	0.000	0.000	0.000
387	A	398	ILE	0	0.032	0.000	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	399	PHE	0	0.016	0.006	51.299	0.002	0.002	0.000	0.000	0.000	0.000
389	A	400	VAL	0	-0.025	-0.026	48.350	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	401	THR	0	-0.011	-0.010	49.609	0.001	0.001	0.000	0.000	0.000	0.000
391	A	402	PRO	0	0.054	0.011	51.595	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	403	GLU	-1	-0.834	-0.910	50.485	-0.053	-0.053	0.000	0.000	0.000	0.000
393	A	404	ILE	0	-0.009	-0.005	45.713	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	HIS	0	-0.004	0.009	49.113	0.000	0.000	0.000	0.000	0.000	0.000
395	A	406	ASP	-1	-0.805	-0.885	51.709	-0.046	-0.046	0.000	0.000	0.000	0.000
396	A	407	ILE	0	-0.007	-0.015	47.007	0.000	0.000	0.000	0.000	0.000	0.000
397	A	408	TYR	0	0.021	0.004	45.201	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	409	ILE	0	0.014	0.006	48.862	0.000	0.000	0.000	0.000	0.000	0.000
399	A	410	LYS	1	0.766	0.878	51.979	0.046	0.046	0.000	0.000	0.000	0.000
400	A	411	ARG	1	0.846	0.909	46.603	0.054	0.054	0.000	0.000	0.000	0.000
401	A	412	ILE	0	0.001	0.024	44.706	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	413	GLY	0	0.012	0.027	47.511	0.000	0.000	0.000	0.000	0.000	0.000
403	A	414	PHE	0	-0.090	-0.064	45.175	0.003	0.003	0.000	0.000	0.000	0.000
404	A	415	THR	0	0.046	0.029	46.723	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	416	LEU	0	-0.008	0.008	43.015	0.003	0.003	0.000	0.000	0.000	0.000
406	A	417	ILE	0	0.005	0.006	46.270	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	418	ARG	1	0.782	0.837	40.734	0.065	0.065	0.000	0.000	0.000	0.000
408	A	419	VAL	0	0.012	0.023	48.123	0.000	0.000	0.000	0.000	0.000	0.000
409	A	420	TYR	0	-0.044	-0.054	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	421	ARG	1	0.830	0.910	52.932	0.033	0.033	0.000	0.000	0.000	0.000
411	A	422	GLU	-1	-0.796	-0.877	54.299	-0.031	-0.031	0.000	0.000	0.000	0.000
412	A	423	GLN	0	-0.020	-0.016	56.695	0.000	0.000	0.000	0.000	0.000	0.000
413	A	424	VAL	0	-0.001	-0.004	58.075	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	425	GLN	0	-0.011	0.000	60.708	0.000	0.000	0.000	0.000	0.000	0.000
415	A	426	ARG	1	0.803	0.885	62.379	0.019	0.019	0.000	0.000	0.000	0.000
416	A	427	GLU	-1	-0.776	-0.883	61.524	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	428	VAL	0	-0.028	-0.029	64.592	0.000	0.000	0.000	0.000	0.000	0.000
418	A	429	ASN	0	-0.042	-0.010	63.602	0.001	0.001	0.000	0.000	0.000	0.000
419	A	430	ALA	0	0.059	0.032	61.990	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	431	ALA	0	-0.017	-0.025	59.016	0.000	0.000	0.000	0.000	0.000	0.000
421	A	432	ASP	-1	-0.805	-0.859	59.034	-0.015	-0.015	0.000	0.000	0.000	0.000
422	A	433	GLN	0	-0.080	-0.058	57.736	0.000	0.000	0.000	0.000	0.000	0.000
423	A	434	VAL	0	0.015	0.012	57.817	0.000	0.000	0.000	0.000	0.000	0.000
424	A	435	LEU	0	0.005	0.016	57.267	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	436	GLN	0	-0.001	0.020	54.021	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	437	SER	0	0.034	0.013	56.966	0.000	0.000	0.000	0.000	0.000	0.000
427	A	438	GLN	0	-0.011	-0.007	55.273	0.001	0.001	0.000	0.000	0.000	0.000
428	A	439	LEU	0	-0.034	-0.004	51.771	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	440	LYS	1	0.936	0.959	54.900	0.026	0.026	0.000	0.000	0.000	0.000
430	A	441	TRP	0	0.013	0.002	51.602	0.000	0.000	0.000	0.000	0.000	0.000
431	A	442	PRO	0	0.002	0.004	47.089	0.001	0.001	0.000	0.000	0.000	0.000
432	A	443	VAL	0	0.018	0.013	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	444	GLU	-1	-0.769	-0.850	42.035	-0.060	-0.060	0.000	0.000	0.000	0.000
434	A	445	PHE	0	-0.019	-0.011	42.592	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	446	ILE	0	-0.030	-0.026	45.162	0.001	0.001	0.000	0.000	0.000	0.000
436	A	447	TYR	0	-0.018	-0.015	45.988	0.001	0.001	0.000	0.000	0.000	0.000
437	A	448	LEU	0	-0.003	-0.011	49.229	0.001	0.001	0.000	0.000	0.000	0.000
438	A	449	GLY	0	0.056	0.028	51.232	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	450	LEU	0	0.005	0.010	53.899	0.000	0.000	0.000	0.000	0.000	0.000
440	A	451	ARG	1	0.874	0.957	57.304	0.025	0.025	0.000	0.000	0.000	0.000
441	A	452	PRO	0	0.071	0.033	59.180	0.001	0.001	0.000	0.000	0.000	0.000
442	A	453	ALA	0	-0.015	-0.012	62.471	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	454	ASN	0	0.033	-0.001	65.513	0.000	0.000	0.000	0.000	0.000	0.000
444	A	455	ASN	0	-0.038	-0.027	59.658	0.001	0.001	0.000	0.000	0.000	0.000
445	A	456	ILE	0	-0.028	-0.029	63.042	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	457	ALA	0	0.014	0.027	65.636	0.000	0.000	0.000	0.000	0.000	0.000
447	A	458	ALA	0	-0.015	-0.019	69.208	0.000	0.000	0.000	0.000	0.000	0.000
448	A	459	GLY	0	0.013	0.014	71.765	0.000	0.000	0.000	0.000	0.000	0.000
449	A	460	ASN	0	-0.034	-0.010	64.977	0.001	0.001	0.000	0.000	0.000	0.000
450	A	461	THR	0	0.032	0.005	68.875	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	462	TYR	0	0.018	-0.003	63.782	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	463	GLN	0	0.039	0.045	64.049	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	464	TRP	0	-0.015	0.004	62.120	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	465	ARG	1	0.820	0.888	59.204	0.020	0.020	0.000	0.000	0.000	0.000
455	A	466	ASP	-1	-0.740	-0.868	59.672	-0.022	-0.022	0.000	0.000	0.000	0.000
456	A	467	TRP	0	-0.050	-0.017	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	468	HIS	0	-0.058	-0.047	54.700	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	469	HIS	1	0.790	0.875	55.277	0.026	0.026	0.000	0.000	0.000	0.000
459	A	470	LEU	0	-0.026	-0.029	52.200	0.001	0.001	0.000	0.000	0.000	0.000
460	A	471	THR	0	-0.014	0.001	53.726	0.001	0.001	0.000	0.000	0.000	0.000
461	A	472	SER	0	0.045	0.024	56.831	0.000	0.000	0.000	0.000	0.000	0.000
462	A	473	VAL	0	-0.068	-0.026	57.827	0.000	0.000	0.000	0.000	0.000	0.000
463	A	474	THR	0	0.011	0.012	59.768	0.001	0.001	0.000	0.000	0.000	0.000
464	A	475	ASN	0	-0.005	-0.009	60.938	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	476	GLU	-1	-0.873	-0.924	60.775	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	477	PRO	0	-0.026	-0.014	62.215	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	478	VAL	0	-0.009	0.005	59.720	0.000	0.000	0.000	0.000	0.000	0.000
468	A	479	TYR	0	-0.019	-0.027	63.069	0.000	0.000	0.000	0.000	0.000	0.000
469	A	480	ASP	-1	-0.827	-0.872	62.577	-0.017	-0.017	0.000	0.000	0.000	0.000
470	A	481	VAL	0	-0.028	-0.032	65.276	0.000	0.000	0.000	0.000	0.000	0.000
471	A	482	SER	0	-0.007	-0.004	68.246	0.000	0.000	0.000	0.000	0.000	0.000
472	A	483	GLN	0	0.003	0.014	69.867	0.000	0.000	0.000	0.000	0.000	0.000
473	A	484	SER	0	-0.034	-0.018	71.754	0.000	0.000	0.000	0.000	0.000	0.000
474	A	485	TYR	0	0.019	-0.004	72.232	0.000	0.000	0.000	0.000	0.000	0.000
475	A	486	ALA	0	0.001	0.007	77.197	0.000	0.000	0.000	0.000	0.000	0.000
476	A	487	ARG	1	0.856	0.923	80.342	0.005	0.005	0.000	0.000	0.000	0.000
477	A	488	VAL	0	0.017	0.010	83.047	0.000	0.000	0.000	0.000	0.000	0.000
478	A	489	SER	0	-0.022	-0.012	86.573	0.000	0.000	0.000	0.000	0.000	0.000
479	A	490	ILE	0	-0.055	-0.028	89.539	0.000	0.000	0.000	0.000	0.000	0.000
480	A	491	ASP	-1	-0.806	-0.897	92.777	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	492	ASP	-1	-0.922	-0.946	92.824	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	493	THR	0	-0.116	-0.077	94.458	0.000	0.000	0.000	0.000	0.000	0.000
483	A	494	VAL	0	-0.033	-0.005	93.668	0.000	0.000	0.000	0.000	0.000	0.000
484	A	495	ALA	0	0.014	0.002	90.667	0.000	0.000	0.000	0.000	0.000	0.000
485	A	496	PRO	0	0.022	0.004	87.090	0.000	0.000	0.000	0.000	0.000	0.000
486	A	497	VAL	0	-0.028	-0.024	84.428	0.000	0.000	0.000	0.000	0.000	0.000
487	A	498	GLY	0	0.037	0.016	86.808	0.000	0.000	0.000	0.000	0.000	0.000
488	A	499	SER	0	0.011	0.016	88.208	0.000	0.000	0.000	0.000	0.000	0.000
489	A	500	THR	0	0.015	-0.003	89.478	0.000	0.000	0.000	0.000	0.000	0.000
490	A	501	THR	0	0.022	0.025	91.225	0.000	0.000	0.000	0.000	0.000	0.000
491	A	502	PHE	0	0.017	0.013	83.132	0.000	0.000	0.000	0.000	0.000	0.000
492	A	503	LYS	1	0.851	0.928	86.663	0.004	0.004	0.000	0.000	0.000	0.000
493	A	504	GLN	0	-0.010	-0.008	82.111	0.000	0.000	0.000	0.000	0.000	0.000
494	A	505	SER	0	0.002	0.004	82.254	0.000	0.000	0.000	0.000	0.000	0.000
495	A	506	ALA	0	0.015	0.007	77.597	0.000	0.000	0.000	0.000	0.000	0.000
496	A	507	SER	0	-0.015	-0.011	76.986	0.000	0.000	0.000	0.000	0.000	0.000
497	A	508	GLN	0	-0.020	-0.010	72.094	0.000	0.000	0.000	0.000	0.000	0.000
498	A	509	VAL	0	0.012	0.005	73.121	0.000	0.000	0.000	0.000	0.000	0.000
499	A	510	MET	0	-0.033	-0.005	69.612	0.000	0.000	0.000	0.000	0.000	0.000
500	A	511	GLN	0	-0.013	0.000	66.999	0.000	0.000	0.000	0.000	0.000	0.000
501	A	512	ASN	0	-0.012	-0.013	63.201	0.000	0.000	0.000	0.000	0.000	0.000
502	A	513	GLN	0	0.022	0.006	65.694	0.001	0.001	0.000	0.000	0.000	0.000
503	A	514	TYR	0	-0.084	-0.047	60.537	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	515	ILE	0	-0.009	-0.013	61.769	0.001	0.001	0.000	0.000	0.000	0.000
505	A	516	VAL	0	0.002	0.002	56.478	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	517	PRO	0	-0.008	-0.004	55.921	0.001	0.001	0.000	0.000	0.000	0.000
507	A	518	VAL	0	0.017	0.004	56.392	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	519	GLU	-1	-0.795	-0.880	53.297	-0.026	-0.026	0.000	0.000	0.000	0.000
509	A	520	THR	0	-0.035	-0.007	55.073	0.000	0.000	0.000	0.000	0.000	0.000
510	A	521	GLU	-1	-0.783	-0.885	50.835	-0.022	-0.022	0.000	0.000	0.000	0.000
511	A	522	THR	0	0.016	0.002	54.864	0.001	0.001	0.000	0.000	0.000	0.000
512	A	523	LEU	0	-0.026	0.013	52.744	0.000	0.000	0.000	0.000	0.000	0.000
513	A	524	ASP	-1	-0.798	-0.861	52.595	-0.016	-0.016	0.000	0.000	0.000	0.000
514	A	525	THR	0	-0.093	-0.077	50.291	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	526	VAL	0	0.014	0.007	49.345	0.000	0.000	0.000	0.000	0.000	0.000
516	A	527	ARG	0	-0.104	-0.044	48.990	0.000	0.000	0.000	0.000	0.000	0.000
517	A	528	VAL	0	-0.034	-0.009	47.996	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	529	LYN	0	0.037	0.027	49.414	0.000	0.000	0.000	0.000	0.000	0.000
519	A	530	ALA	0	-0.025	-0.029	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	531	HIS	1	0.797	0.890	51.399	0.021	0.021	0.000	0.000	0.000	0.000
521	A	532	GLY	0	0.026	0.013	53.202	0.000	0.000	0.000	0.000	0.000	0.000
522	A	533	ILE	0	-0.092	-0.028	47.024	0.000	0.000	0.000	0.000	0.000	0.000
523	A	534	GLU	-1	-0.788	-0.890	46.814	-0.019	-0.019	0.000	0.000	0.000	0.000
524	A	535	LEU	0	-0.104	-0.063	45.153	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	536	TYR	0	-0.036	-0.045	41.301	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	537	ALA	0	0.076	0.060	45.123	0.001	0.001	0.000	0.000	0.000	0.000
527	A	538	GLN	0	0.031	0.036	47.007	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	539	TYR	0	-0.015	-0.010	42.535	0.001	0.001	0.000	0.000	0.000	0.000
529	A	540	ARG	1	0.967	0.960	46.381	0.016	0.016	0.000	0.000	0.000	0.000
530	A	541	ALA	0	0.041	0.022	46.321	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	542	GLN	0	0.060	0.024	44.199	0.000	0.000	0.000	0.000	0.000	0.000
532	A	543	PHE	0	-0.027	-0.007	39.027	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	544	TYR	0	0.017	-0.024	41.798	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	545	ARG	1	0.725	0.839	44.219	0.026	0.026	0.000	0.000	0.000	0.000
535	A	546	ASP	-1	-0.811	-0.881	41.401	-0.034	-0.034	0.000	0.000	0.000	0.000
536	A	547	TYR	0	-0.043	-0.032	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	548	ILE	0	0.000	0.002	37.523	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	549	PRO	0	-0.021	-0.034	38.058	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	550	TRP	0	-0.014	0.019	30.974	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	551	ASN	0	-0.029	0.000	32.350	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	552	TYR	0	-0.006	-0.005	33.028	-0.007	-0.007	0.000	0.000	0.000	0.000
542	A	553	GLY	0	0.047	0.031	35.103	0.001	0.001	0.000	0.000	0.000	0.000
543	A	554	SER	0	-0.009	-0.007	31.141	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	555	PHE	0	0.008	-0.006	31.945	0.005	0.005	0.000	0.000	0.000	0.000
545	A	556	ASN	0	-0.087	-0.038	35.346	0.004	0.004	0.000	0.000	0.000	0.000
546	A	557	LEU	0	-0.062	-0.007	37.974	0.004	0.004	0.000	0.000	0.000	0.000
547	A	558	VAL	0	-0.016	0.001	38.585	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	559	THR	0	0.025	0.005	39.081	0.002	0.002	0.000	0.000	0.000	0.000
549	A	560	PRO	0	-0.026	0.010	41.794	0.000	0.000	0.000	0.000	0.000	0.000
550	A	561	GLN	0	-0.012	-0.017	45.611	0.000	0.000	0.000	0.000	0.000	0.000
551	A	562	ASP	-1	-0.771	-0.866	47.598	-0.027	-0.027	0.000	0.000	0.000	0.000
552	A	563	LYS	1	0.833	0.887	49.301	0.021	0.021	0.000	0.000	0.000	0.000
553	A	564	GLY	0	0.026	0.006	50.484	0.001	0.001	0.000	0.000	0.000	0.000
554	A	565	ALA	0	-0.033	-0.010	48.625	0.000	0.000	0.000	0.000	0.000	0.000
555	A	566	LEU	0	-0.019	-0.012	47.055	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	567	PHE	0	-0.039	-0.024	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	568	LEU	0	0.010	0.009	44.050	0.000	0.000	0.000	0.000	0.000	0.000
558	A	569	ASN	0	0.031	0.001	38.039	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	570	PHE	0	0.025	0.021	41.521	0.002	0.002	0.000	0.000	0.000	0.000
560	A	571	CYS	0	-0.081	-0.021	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	572	LEU	0	0.047	0.021	31.981	0.000	0.000	0.000	0.000	0.000	0.000
562	A	573	TYR	0	-0.014	-0.016	29.709	-0.004	-0.004	0.000	0.000	0.000	0.000
563	A	574	PRO	0	0.047	0.030	35.467	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	575	GLY	0	0.026	0.009	38.401	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	576	THR	0	-0.079	-0.039	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	577	TYR	0	0.012	-0.004	37.749	0.002	0.002	0.000	0.000	0.000	0.000
567	A	578	GLN	0	0.003	0.004	34.402	0.002	0.002	0.000	0.000	0.000	0.000
568	A	579	PRO	0	0.026	0.010	37.543	0.001	0.001	0.000	0.000	0.000	0.000
569	A	580	SER	0	0.024	0.018	35.321	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	581	GLY	0	0.019	0.018	36.879	0.000	0.000	0.000	0.000	0.000	0.000
571	A	582	HIS	0	0.020	-0.005	39.576	0.002	0.002	0.000	0.000	0.000	0.000
572	A	583	VAL	0	-0.015	0.020	43.374	0.001	0.001	0.000	0.000	0.000	0.000
573	A	584	ASN	0	0.051	0.015	44.136	0.002	0.002	0.000	0.000	0.000	0.000
574	A	585	ILE	0	0.043	0.022	47.665	0.002	0.002	0.000	0.000	0.000	0.000
575	A	586	SER	0	-0.032	-0.024	50.804	0.001	0.001	0.000	0.000	0.000	0.000
576	A	587	ARG	1	0.940	0.963	45.181	0.032	0.032	0.000	0.000	0.000	0.000
577	A	588	ALA	0	0.023	0.000	50.502	0.001	0.001	0.000	0.000	0.000	0.000
578	A	589	ARG	1	0.920	0.964	52.146	0.027	0.027	0.000	0.000	0.000	0.000
579	A	590	GLU	-1	-0.861	-0.917	54.838	-0.019	-0.019	0.000	0.000	0.000	0.000
580	A	591	PHE	0	0.063	0.025	48.654	0.000	0.000	0.000	0.000	0.000	0.000
581	A	592	TYR	0	0.006	-0.001	53.551	0.001	0.001	0.000	0.000	0.000	0.000
582	A	593	ILE	0	-0.016	-0.012	51.910	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	594	GLU	-1	-0.816	-0.895	53.414	-0.016	-0.016	0.000	0.000	0.000	0.000
584	A	595	TYR	0	-0.112	-0.086	53.365	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	596	THR	0	0.040	0.021	54.643	0.001	0.001	0.000	0.000	0.000	0.000
586	A	597	SER	0	-0.028	-0.038	55.623	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	598	SER	0	-0.047	-0.049	57.559	0.001	0.001	0.000	0.000	0.000	0.000
588	A	599	PHE	0	-0.055	-0.039	59.543	0.000	0.000	0.000	0.000	0.000	0.000
589	A	600	CYS	0	-0.040	-0.009	61.046	0.000	0.000	0.000	0.000	0.000	0.000
590	A	601	ASP	-1	-0.698	-0.828	62.835	-0.011	-0.011	0.000	0.000	0.000	0.000
591	A	602	SER	0	-0.050	-0.035	66.511	0.000	0.000	0.000	0.000	0.000	0.000
592	A	603	SER	0	-0.097	-0.067	69.555	0.000	0.000	0.000	0.000	0.000	0.000
593	A	604	ASN	0	-0.097	-0.036	64.953	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	605	PRO	0	0.056	0.029	65.155	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	606	CYS	0	-0.046	-0.010	61.099	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	607	ASP	-1	-0.795	-0.869	61.086	-0.021	-0.021	0.000	0.000	0.000	0.000
597	A	608	LEU	0	0.038	0.015	55.985	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	609	ILE	0	-0.048	-0.024	55.279	0.000	0.000	0.000	0.000	0.000	0.000
599	A	610	SER	0	0.015	-0.027	53.592	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	611	ILE	0	-0.024	-0.012	51.933	0.000	0.000	0.000	0.000	0.000	0.000
601	A	612	ALA	0	0.001	0.001	49.802	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	613	LYS	1	0.820	0.918	46.641	0.046	0.046	0.000	0.000	0.000	0.000
603	A	614	CYS	0	-0.033	-0.020	47.605	0.000	0.000	0.000	0.000	0.000	0.000
604	A	615	ILE	0	-0.019	0.000	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	616	ASN	0	0.004	0.003	47.617	0.002	0.002	0.000	0.000	0.000	0.000
606	A	617	PHE	0	-0.010	-0.024	46.151	-0.003	-0.003	0.000	0.000	0.000	0.000
607	A	618	LEU	0	0.008	0.017	50.769	0.002	0.002	0.000	0.000	0.000	0.000
608	A	619	LEU	0	0.013	0.002	51.540	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	620	ILE	0	0.006	0.012	50.690	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:12:GLY)