FMO DATABASE

FMODB ID: J2ML9

Calculation Name: 1D0N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D0N

Chain ID: A

ChEMBL ID:

UniProt ID: Q28372

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	728
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17598447.568689
FMO2-HF: Nuclear repulsion	17317310.090167
FMO2-HF: Total energy	-281137.478522
FMO2-MP2: Total energy	-281965.452275

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:27:VAL)

Summations of interaction energy for fragment #1(A:27:VAL)

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.
-3.215	2.155	0.369	-2.684	-3.054	-0.007

Interaction energy analysis for fragmet #1(A:27:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.037

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	29	HIS	0	0.019	0.026	2.323	-3.913	1.214	0.364	-2.662	-2.828	-0.007
4	A	30	PRO	0	0.046	0.006	3.611	-0.300	-0.057	0.005	-0.022	-0.226	0.000
5	A	31	GLU	-1	-0.765	-0.866	5.894	-0.361	-0.361	0.000	0.000	0.000	0.000
6	A	32	PHE	0	0.044	0.017	7.493	0.154	0.154	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.028	-0.009	5.481	0.207	0.207	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.808	0.894	9.670	0.612	0.612	0.000	0.000	0.000	0.000
9	A	35	ALA	0	-0.038	-0.007	12.146	0.095	0.095	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.024	0.009	14.079	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.825	0.924	11.956	0.596	0.596	0.000	0.000	0.000	0.000
12	A	38	GLU	-1	-0.927	-0.956	17.709	-0.219	-0.219	0.000	0.000	0.000	0.000
13	A	39	PRO	0	-0.041	-0.026	21.439	0.002	0.002	0.000	0.000	0.000	0.000
14	A	40	GLY	0	0.043	0.025	23.165	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	41	LEU	0	-0.062	-0.025	22.423	0.005	0.005	0.000	0.000	0.000	0.000
16	A	42	GLN	0	0.038	0.025	16.107	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	43	ILE	0	0.006	-0.006	18.988	0.018	0.018	0.000	0.000	0.000	0.000
18	A	44	TRP	0	-0.034	-0.021	12.816	0.001	0.001	0.000	0.000	0.000	0.000
19	A	45	ARG	1	0.727	0.824	16.718	0.059	0.059	0.000	0.000	0.000	0.000
20	A	46	VAL	0	-0.029	-0.028	14.663	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.891	-0.940	14.879	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	48	LYS	1	0.901	0.947	14.546	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	49	PHE	0	-0.040	-0.016	11.354	0.027	0.027	0.000	0.000	0.000	0.000
24	A	50	ASP	-1	-0.788	-0.879	9.401	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.053	-0.010	10.319	0.009	0.009	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.037	0.009	11.581	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	53	PRO	0	-0.033	-0.018	13.106	0.023	0.023	0.000	0.000	0.000	0.000
28	A	54	VAL	0	0.000	0.013	16.196	0.017	0.017	0.000	0.000	0.000	0.000
29	A	55	PRO	0	-0.005	-0.012	19.919	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	56	PRO	0	0.052	0.017	21.114	0.011	0.011	0.000	0.000	0.000	0.000
31	A	57	ASN	0	-0.030	-0.016	23.771	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	58	LEU	0	-0.014	-0.021	25.006	0.009	0.009	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.004	0.001	19.867	0.002	0.002	0.000	0.000	0.000	0.000
34	A	60	GLY	0	0.073	0.037	25.794	0.003	0.003	0.000	0.000	0.000	0.000
35	A	61	ASP	-1	-0.874	-0.909	27.074	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	62	PHE	0	-0.035	-0.023	23.485	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	63	PHE	0	-0.024	-0.024	24.382	0.004	0.004	0.000	0.000	0.000	0.000
38	A	64	THR	0	0.009	-0.039	26.150	0.003	0.003	0.000	0.000	0.000	0.000
39	A	65	GLY	0	0.000	0.013	26.870	0.005	0.005	0.000	0.000	0.000	0.000
40	A	66	ASP	-1	-0.754	-0.835	21.834	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	67	ALA	0	0.014	-0.003	19.961	0.002	0.002	0.000	0.000	0.000	0.000
42	A	68	TYR	0	-0.040	-0.025	19.092	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	69	VAL	0	0.007	0.003	15.392	0.017	0.017	0.000	0.000	0.000	0.000
44	A	70	ILE	0	-0.019	-0.012	18.148	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	71	LEU	0	-0.005	0.007	16.059	0.014	0.014	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.943	0.985	19.410	0.085	0.085	0.000	0.000	0.000	0.000
47	A	73	THR	0	0.011	-0.003	20.335	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	74	VAL	0	-0.010	-0.010	22.734	0.004	0.004	0.000	0.000	0.000	0.000
49	A	75	GLN	0	-0.002	0.005	25.361	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	76	LEU	0	-0.026	-0.007	26.565	0.010	0.010	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.858	0.872	29.094	0.049	0.049	0.000	0.000	0.000	0.000
52	A	78	ASN	0	-0.023	-0.007	28.565	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	79	GLY	0	0.023	0.018	28.171	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	80	ILE	0	-0.029	-0.005	23.351	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	81	LEU	0	0.022	0.018	20.069	0.006	0.006	0.000	0.000	0.000	0.000
56	A	82	GLN	0	0.006	0.005	22.703	0.006	0.006	0.000	0.000	0.000	0.000
57	A	83	TYR	0	-0.031	-0.035	18.123	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.770	-0.841	22.033	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	85	LEU	0	0.015	-0.005	16.345	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	86	HIS	0	-0.038	-0.014	20.741	0.014	0.014	0.000	0.000	0.000	0.000
61	A	87	TYR	0	0.020	0.022	19.511	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	88	TRP	0	-0.053	-0.029	21.178	0.006	0.006	0.000	0.000	0.000	0.000
63	A	89	LEU	0	-0.015	-0.017	22.721	0.005	0.005	0.000	0.000	0.000	0.000
64	A	90	GLY	0	0.063	0.041	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.009	-0.036	27.634	0.009	0.009	0.000	0.000	0.000	0.000
66	A	92	GLU	-1	-0.936	-0.954	29.757	0.015	0.015	0.000	0.000	0.000	0.000
67	A	93	CYS	0	-0.053	-0.008	24.044	0.002	0.002	0.000	0.000	0.000	0.000
68	A	94	SER	0	-0.009	-0.002	23.489	0.005	0.005	0.000	0.000	0.000	0.000
69	A	95	GLN	0	0.005	0.002	22.684	0.003	0.003	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.874	-0.941	20.080	0.132	0.132	0.000	0.000	0.000	0.000
71	A	97	GLU	-1	-0.835	-0.929	18.041	0.071	0.071	0.000	0.000	0.000	0.000
72	A	98	SER	0	-0.018	-0.028	19.094	0.000	0.000	0.000	0.000	0.000	0.000
73	A	99	GLY	0	-0.001	0.008	19.787	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	100	ALA	0	0.021	0.005	15.027	0.016	0.016	0.000	0.000	0.000	0.000
75	A	101	ALA	0	0.005	0.010	15.228	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	102	ALA	0	-0.018	-0.007	16.999	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	103	ILE	0	-0.015	-0.013	12.860	0.004	0.004	0.000	0.000	0.000	0.000
78	A	104	PHE	0	0.042	0.013	9.097	0.020	0.020	0.000	0.000	0.000	0.000
79	A	105	THR	0	-0.018	-0.004	13.552	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	106	VAL	0	-0.038	-0.023	15.674	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	107	GLN	0	0.008	-0.008	10.393	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	108	LEU	0	-0.001	0.016	11.581	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	109	ASP	-1	-0.861	-0.953	13.063	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.838	-0.899	11.853	0.243	0.243	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.006	0.013	7.809	0.065	0.065	0.000	0.000	0.000	0.000
86	A	112	LEU	0	-0.048	-0.008	11.034	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	113	ASN	0	-0.109	-0.071	13.739	0.030	0.030	0.000	0.000	0.000	0.000
88	A	114	GLY	0	-0.014	0.002	15.506	0.017	0.017	0.000	0.000	0.000	0.000
89	A	115	ARG	1	0.906	0.956	17.738	0.119	0.119	0.000	0.000	0.000	0.000
90	A	116	ALA	0	-0.018	0.003	19.022	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	117	VAL	0	-0.034	-0.008	20.875	0.021	0.021	0.000	0.000	0.000	0.000
92	A	118	GLN	0	-0.019	-0.006	18.845	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	119	HIS	1	0.774	0.854	23.045	0.037	0.037	0.000	0.000	0.000	0.000
94	A	120	ARG	1	0.908	0.976	23.543	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	121	GLU	-1	-0.755	-0.851	25.270	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	122	VAL	0	0.001	-0.007	26.581	0.003	0.003	0.000	0.000	0.000	0.000
97	A	123	GLN	0	0.053	0.039	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	124	GLY	0	-0.055	-0.018	30.708	0.004	0.004	0.000	0.000	0.000	0.000
99	A	125	PHE	0	-0.007	-0.017	32.656	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	GLU	-1	-0.730	-0.833	29.584	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	127	SER	0	-0.041	-0.056	29.196	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	128	ALA	0	0.060	0.023	31.895	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	129	THR	0	-0.039	-0.028	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.001	-0.003	24.372	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	131	LEU	0	0.009	-0.001	28.868	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	132	GLY	0	-0.005	0.010	31.774	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	TYR	0	-0.115	-0.088	25.215	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	134	PHE	0	-0.002	0.000	25.438	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	135	LYS	1	0.877	0.948	31.131	0.046	0.046	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.024	-0.015	33.508	0.003	0.003	0.000	0.000	0.000	0.000
111	A	137	GLY	0	0.033	0.023	33.735	0.004	0.004	0.000	0.000	0.000	0.000
112	A	138	LEU	0	-0.076	-0.036	30.134	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	139	LYS	1	0.821	0.887	30.808	0.050	0.050	0.000	0.000	0.000	0.000
114	A	140	TYR	0	-0.035	-0.030	30.094	0.000	0.000	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.876	0.928	28.477	0.032	0.032	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.896	0.958	30.343	0.002	0.002	0.000	0.000	0.000	0.000
117	A	143	GLY	0	0.032	0.010	29.273	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.041	0.002	25.184	0.000	0.000	0.000	0.000	0.000	0.000
119	A	145	VAL	0	0.021	-0.005	19.537	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	146	ALA	0	-0.053	-0.020	22.744	0.002	0.002	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.045	-0.028	24.800	0.002	0.002	0.000	0.000	0.000	0.000
122	A	148	GLY	0	-0.025	0.001	24.552	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	PHE	0	-0.030	0.006	25.529	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	150	LYS	1	0.982	0.981	20.281	0.048	0.048	0.000	0.000	0.000	0.000
125	A	151	HIS	0	0.050	0.054	21.647	0.005	0.005	0.000	0.000	0.000	0.000
126	A	152	VAL	0	-0.026	-0.017	23.660	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	153	VAL	0	0.030	0.012	25.962	0.006	0.006	0.000	0.000	0.000	0.000
128	A	154	PRO	0	-0.022	0.000	28.451	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	155	ASN	0	0.010	0.004	30.129	0.002	0.002	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.957	-0.972	33.373	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	157	VAL	0	-0.024	-0.015	32.248	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	VAL	0	-0.009	-0.002	35.197	0.001	0.001	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.029	-0.017	35.355	0.000	0.000	0.000	0.000	0.000	0.000
134	A	160	GLN	0	0.022	0.009	37.486	0.002	0.002	0.000	0.000	0.000	0.000
135	A	161	ARG	1	0.737	0.844	32.728	0.036	0.036	0.000	0.000	0.000	0.000
136	A	162	LEU	0	0.017	0.018	38.755	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.019	-0.003	35.205	0.001	0.001	0.000	0.000	0.000	0.000
138	A	164	GLN	0	-0.007	-0.004	39.351	0.001	0.001	0.000	0.000	0.000	0.000
139	A	165	VAL	0	-0.026	-0.026	39.729	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	166	LYS	1	0.871	0.925	40.206	0.010	0.010	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.023	0.015	40.213	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.772	0.863	41.926	0.015	0.015	0.000	0.000	0.000	0.000
143	A	169	ARG	1	0.868	0.926	40.876	0.017	0.017	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.020	0.008	35.511	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	171	VAL	0	-0.016	0.007	37.191	0.003	0.003	0.000	0.000	0.000	0.000
146	A	172	ARG	1	0.874	0.927	34.020	0.013	0.013	0.000	0.000	0.000	0.000
147	A	173	ALA	0	0.022	0.015	35.385	0.002	0.002	0.000	0.000	0.000	0.000
148	A	174	THR	0	0.002	0.000	34.801	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	GLU	-1	-0.795	-0.880	32.934	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	176	VAL	0	-0.019	-0.008	36.419	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.002	-0.009	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	178	VAL	0	0.009	0.005	40.720	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.004	-0.019	43.228	0.000	0.000	0.000	0.000	0.000	0.000
154	A	180	TRP	0	0.045	-0.004	46.680	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.932	-0.947	47.650	0.000	0.000	0.000	0.000	0.000	0.000
156	A	182	SER	0	-0.067	-0.033	43.733	0.001	0.001	0.000	0.000	0.000	0.000
157	A	183	PHE	0	-0.032	-0.016	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.029	-0.032	46.961	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	ASN	0	0.023	-0.004	50.495	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	186	GLY	0	0.004	0.015	50.884	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.743	-0.835	45.461	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	188	CYS	0	-0.079	-0.013	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	189	PHE	0	-0.003	-0.013	43.559	0.000	0.000	0.000	0.000	0.000	0.000
164	A	190	ILE	0	-0.012	-0.009	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	191	LEU	0	0.014	0.013	41.516	0.000	0.000	0.000	0.000	0.000	0.000
166	A	192	ASP	-1	-0.726	-0.825	37.013	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.017	-0.003	40.127	0.001	0.001	0.000	0.000	0.000	0.000
168	A	194	GLY	0	0.017	0.004	38.370	0.000	0.000	0.000	0.000	0.000	0.000
169	A	195	ASN	0	-0.024	-0.020	39.442	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	196	ASN	0	-0.031	-0.008	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.005	-0.001	39.023	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	TYR	0	0.026	0.007	43.073	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	GLN	0	0.019	0.034	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	200	TRP	0	0.021	-0.010	46.001	0.000	0.000	0.000	0.000	0.000	0.000
175	A	202	GLY	0	0.056	0.024	49.735	0.000	0.000	0.000	0.000	0.000	0.000
176	A	203	SER	0	-0.018	-0.029	52.078	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.760	0.872	54.293	0.006	0.006	0.000	0.000	0.000	0.000
178	A	205	SER	0	-0.006	0.010	50.095	0.000	0.000	0.000	0.000	0.000	0.000
179	A	206	ASN	0	0.009	0.004	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	207	ARG	1	0.844	0.875	50.425	0.018	0.018	0.000	0.000	0.000	0.000
181	A	208	PHE	0	0.026	0.012	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.798	-0.909	46.009	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	210	ARG	1	0.839	0.896	45.496	0.015	0.015	0.000	0.000	0.000	0.000
184	A	211	LEU	0	-0.021	0.012	45.319	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	212	LYS	1	0.875	0.932	40.871	0.029	0.029	0.000	0.000	0.000	0.000
186	A	213	ALA	0	-0.009	-0.007	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	214	THR	0	0.028	0.000	41.801	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.030	-0.014	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	216	VAL	0	0.006	0.014	36.447	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.003	-0.028	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	218	LYS	1	0.806	0.903	39.436	0.040	0.040	0.000	0.000	0.000	0.000
192	A	219	GLY	0	0.019	0.016	35.678	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	220	ILE	0	-0.039	-0.016	34.732	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	221	ARG	1	0.857	0.903	35.627	0.042	0.042	0.000	0.000	0.000	0.000
195	A	222	ASP	-1	-0.794	-0.873	35.972	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	223	ASN	0	-0.060	-0.025	30.770	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	224	GLU	-1	-0.779	-0.844	30.972	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	225	ARG	1	0.751	0.840	32.575	0.042	0.042	0.000	0.000	0.000	0.000
199	A	226	SER	0	-0.032	-0.020	32.486	0.000	0.000	0.000	0.000	0.000	0.000
200	A	227	GLY	0	0.004	-0.010	34.956	0.000	0.000	0.000	0.000	0.000	0.000
201	A	228	ARG	1	0.849	0.931	37.759	0.049	0.049	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.016	-0.005	39.692	0.001	0.001	0.000	0.000	0.000	0.000
203	A	230	GLN	0	0.006	0.021	41.545	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	231	VAL	0	0.012	0.003	42.304	0.001	0.001	0.000	0.000	0.000	0.000
205	A	232	SER	0	-0.037	-0.014	45.136	0.001	0.001	0.000	0.000	0.000	0.000
206	A	233	VAL	0	0.005	-0.004	47.834	0.000	0.000	0.000	0.000	0.000	0.000
207	A	234	PHE	0	-0.022	-0.019	49.297	0.000	0.000	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.841	-0.915	51.181	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.787	-0.876	53.720	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	237	GLY	0	-0.031	-0.015	54.814	0.000	0.000	0.000	0.000	0.000	0.000
211	A	238	ALA	0	-0.043	-0.014	56.052	0.000	0.000	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.812	-0.909	52.824	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	240	PRO	0	-0.008	0.004	51.126	0.001	0.001	0.000	0.000	0.000	0.000
214	A	241	GLU	-1	-0.874	-0.953	53.573	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	242	ALA	0	0.009	0.008	48.863	0.001	0.001	0.000	0.000	0.000	0.000
216	A	243	MET	0	-0.022	-0.007	48.223	0.000	0.000	0.000	0.000	0.000	0.000
217	A	244	LEU	0	0.047	0.007	49.916	0.001	0.001	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.123	-0.040	50.835	0.001	0.001	0.000	0.000	0.000	0.000
219	A	246	VAL	0	-0.033	-0.022	45.961	0.001	0.001	0.000	0.000	0.000	0.000
220	A	247	LEU	0	-0.045	0.000	46.313	0.001	0.001	0.000	0.000	0.000	0.000
221	A	248	GLY	0	0.031	0.030	49.721	0.001	0.001	0.000	0.000	0.000	0.000
222	A	249	PRO	0	-0.049	-0.033	53.376	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.877	0.945	54.643	0.009	0.009	0.000	0.000	0.000	0.000
224	A	251	PRO	0	-0.020	0.010	54.069	0.000	0.000	0.000	0.000	0.000	0.000
225	A	252	THR	0	-0.028	-0.032	56.810	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	253	LEU	0	-0.030	-0.008	52.035	0.000	0.000	0.000	0.000	0.000	0.000
227	A	254	PRO	0	0.011	0.005	51.606	0.000	0.000	0.000	0.000	0.000	0.000
228	A	255	GLU	-1	-0.765	-0.860	53.466	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	256	ALA	0	-0.003	0.000	48.788	0.001	0.001	0.000	0.000	0.000	0.000
230	A	257	THR	0	-0.008	-0.012	47.360	0.000	0.000	0.000	0.000	0.000	0.000
231	A	258	GLU	-1	-0.881	-0.932	47.361	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	259	ASP	-1	-0.895	-0.936	47.584	0.001	0.001	0.000	0.000	0.000	0.000
233	A	260	THR	0	-0.082	-0.056	41.954	0.001	0.001	0.000	0.000	0.000	0.000
234	A	261	VAL	0	-0.020	-0.032	39.862	0.002	0.002	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.840	0.941	43.276	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.889	-0.934	41.808	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	264	ASP	-1	-0.807	-0.909	45.753	0.001	0.001	0.000	0.000	0.000	0.000
238	A	265	ALA	0	-0.043	-0.010	44.731	0.001	0.001	0.000	0.000	0.000	0.000
239	A	266	ALA	0	-0.014	-0.008	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	267	ASN	0	-0.051	-0.032	49.053	0.000	0.000	0.000	0.000	0.000	0.000
241	A	268	ARG	1	0.921	0.950	44.854	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	269	LYS	1	0.902	0.953	45.137	0.000	0.000	0.000	0.000	0.000	0.000
243	A	270	LEU	0	-0.027	-0.011	45.874	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	ALA	0	0.019	0.018	40.769	0.000	0.000	0.000	0.000	0.000	0.000
245	A	272	LYS	1	0.785	0.885	41.160	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	273	LEU	0	-0.011	0.002	36.141	0.000	0.000	0.000	0.000	0.000	0.000
247	A	274	TYR	0	0.013	-0.010	36.503	0.001	0.001	0.000	0.000	0.000	0.000
248	A	275	LYS	1	0.888	0.945	34.083	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	276	VAL	0	-0.057	-0.038	30.397	0.001	0.001	0.000	0.000	0.000	0.000
250	A	277	SER	0	0.006	0.001	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	278	ASN	0	-0.080	-0.030	28.016	0.001	0.001	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.060	0.039	26.127	0.004	0.004	0.000	0.000	0.000	0.000
253	A	280	ALA	0	0.067	0.017	24.401	0.013	0.013	0.000	0.000	0.000	0.000
254	A	281	GLY	0	0.000	0.023	26.565	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	282	PRO	0	-0.020	-0.002	29.448	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	283	MET	0	-0.012	-0.022	31.287	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	284	VAL	0	-0.011	-0.003	32.729	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	285	VAL	0	0.007	-0.005	34.718	0.000	0.000	0.000	0.000	0.000	0.000
259	A	286	SER	0	-0.027	-0.010	36.997	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	287	LEU	0	0.014	0.004	39.215	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	VAL	0	-0.034	-0.009	38.307	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	ALA	0	-0.021	-0.020	41.694	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	290	ASP	-1	-0.810	-0.892	43.086	0.021	0.021	0.000	0.000	0.000	0.000
264	A	291	GLU	-1	-0.932	-0.968	45.760	0.009	0.009	0.000	0.000	0.000	0.000
265	A	292	ASN	0	-0.044	0.011	43.037	0.001	0.001	0.000	0.000	0.000	0.000
266	A	293	PRO	0	0.004	-0.034	44.296	0.000	0.000	0.000	0.000	0.000	0.000
267	A	294	PHE	0	0.065	0.037	39.782	0.001	0.001	0.000	0.000	0.000	0.000
268	A	295	ALA	0	-0.018	-0.010	42.496	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	296	GLN	0	0.040	-0.002	36.561	0.002	0.002	0.000	0.000	0.000	0.000
270	A	297	GLY	0	-0.014	-0.010	37.921	0.001	0.001	0.000	0.000	0.000	0.000
271	A	298	ALA	0	-0.036	-0.007	38.861	0.002	0.002	0.000	0.000	0.000	0.000
272	A	299	LEU	0	-0.013	0.008	33.663	0.003	0.003	0.000	0.000	0.000	0.000
273	A	300	ARG	1	0.861	0.931	34.196	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	301	SER	0	0.040	-0.029	29.578	0.002	0.002	0.000	0.000	0.000	0.000
275	A	302	GLU	-1	-0.836	-0.902	28.827	0.041	0.041	0.000	0.000	0.000	0.000
276	A	303	ASP	-1	-0.870	-0.911	29.593	0.062	0.062	0.000	0.000	0.000	0.000
277	A	304	CYS	0	-0.002	-0.009	27.220	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	305	PHE	0	-0.005	-0.013	29.821	0.000	0.000	0.000	0.000	0.000	0.000
279	A	306	ILE	0	-0.006	0.002	31.460	0.000	0.000	0.000	0.000	0.000	0.000
280	A	307	LEU	0	-0.039	-0.005	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	308	ASP	-1	-0.783	-0.902	35.536	0.024	0.024	0.000	0.000	0.000	0.000
282	A	309	HIS	0	-0.007	-0.029	37.396	0.000	0.000	0.000	0.000	0.000	0.000
283	A	310	GLY	0	0.066	0.029	38.056	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	311	LYS	1	0.813	0.907	39.005	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	312	ASP	-1	-0.847	-0.917	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	313	GLY	0	-0.004	0.017	37.677	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	314	LYS	1	0.881	0.929	31.907	0.004	0.004	0.000	0.000	0.000	0.000
288	A	315	ILE	0	-0.021	0.003	31.668	0.001	0.001	0.000	0.000	0.000	0.000
289	A	316	PHE	0	-0.016	-0.028	31.284	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.012	0.017	27.347	0.004	0.004	0.000	0.000	0.000	0.000
291	A	318	TRP	0	-0.076	-0.058	28.339	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	319	LYS	1	0.935	0.963	20.750	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	320	GLY	0	0.067	0.043	26.711	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	321	LYS	1	0.856	0.888	24.839	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	322	GLN	0	-0.127	-0.064	24.584	0.000	0.000	0.000	0.000	0.000	0.000
296	A	323	ALA	0	0.009	0.024	25.264	0.007	0.007	0.000	0.000	0.000	0.000
297	A	324	ASN	0	-0.006	-0.025	22.990	0.013	0.013	0.000	0.000	0.000	0.000
298	A	325	MET	0	0.025	0.008	16.307	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	326	GLU	-1	-0.910	-0.949	19.908	0.207	0.207	0.000	0.000	0.000	0.000
300	A	327	GLU	-1	-0.806	-0.912	21.340	0.096	0.096	0.000	0.000	0.000	0.000
301	A	328	ARG	1	0.873	0.954	19.268	-0.105	-0.105	0.000	0.000	0.000	0.000
302	A	329	LYS	1	0.793	0.865	13.820	-0.306	-0.306	0.000	0.000	0.000	0.000
303	A	330	ALA	0	0.052	0.044	19.412	0.009	0.009	0.000	0.000	0.000	0.000
304	A	331	ALA	0	0.009	0.015	22.306	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	332	LEU	0	0.024	0.009	20.304	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	333	LYS	1	0.847	0.912	23.211	-0.122	-0.122	0.000	0.000	0.000	0.000
307	A	334	THR	0	0.024	0.002	24.941	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	335	ALA	0	0.009	0.001	27.264	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.023	-0.007	26.768	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	337	ASP	-1	-0.813	-0.903	28.499	0.092	0.092	0.000	0.000	0.000	0.000
311	A	338	PHE	0	-0.032	-0.020	31.131	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	339	ILE	0	0.010	-0.001	30.972	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	340	SER	0	-0.027	-0.007	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.869	0.948	35.032	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	342	MET	0	-0.063	-0.025	36.913	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	343	ASP	-1	-0.982	-0.978	38.213	0.030	0.030	0.000	0.000	0.000	0.000
317	A	344	TYR	0	-0.082	-0.049	36.494	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	345	PRO	0	0.054	0.027	36.832	0.002	0.002	0.000	0.000	0.000	0.000
319	A	346	LYS	1	1.024	1.010	32.080	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	347	GLN	0	-0.024	-0.005	31.859	0.006	0.006	0.000	0.000	0.000	0.000
321	A	348	THR	0	-0.011	-0.001	33.198	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	349	GLN	0	0.024	0.010	30.982	0.001	0.001	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.016	0.007	27.607	0.003	0.003	0.000	0.000	0.000	0.000
324	A	351	SER	0	-0.036	-0.014	27.264	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	352	VAL	0	-0.016	0.007	23.457	0.005	0.005	0.000	0.000	0.000	0.000
326	A	353	LEU	0	0.005	-0.007	25.194	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	354	PRO	0	0.009	0.017	23.089	0.012	0.012	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.740	-0.834	25.245	0.010	0.010	0.000	0.000	0.000	0.000
329	A	356	GLY	0	-0.051	-0.022	26.616	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	357	GLY	0	0.000	-0.005	26.474	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	358	GLU	-1	-0.848	-0.911	27.530	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	359	THR	0	0.042	0.017	29.513	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	360	PRO	0	0.022	-0.006	31.916	0.005	0.005	0.000	0.000	0.000	0.000
334	A	361	LEU	0	0.013	0.007	33.808	0.003	0.003	0.000	0.000	0.000	0.000
335	A	362	PHE	0	0.012	0.026	33.072	0.004	0.004	0.000	0.000	0.000	0.000
336	A	363	ARG	1	0.867	0.889	33.863	0.023	0.023	0.000	0.000	0.000	0.000
337	A	364	GLN	0	-0.056	-0.026	36.968	0.000	0.000	0.000	0.000	0.000	0.000
338	A	365	PHE	0	0.018	0.021	38.150	0.001	0.001	0.000	0.000	0.000	0.000
339	A	366	PHE	0	-0.025	-0.010	36.513	0.003	0.003	0.000	0.000	0.000	0.000
340	A	367	LYS	1	0.909	0.955	41.469	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	368	ASN	0	-0.044	-0.025	43.814	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	369	TRP	0	-0.013	0.000	33.522	0.002	0.002	0.000	0.000	0.000	0.000
343	A	370	ARG	1	0.877	0.925	39.633	0.002	0.002	0.000	0.000	0.000	0.000
344	A	371	ASP	-1	-0.724	-0.822	34.542	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	372	PRO	0	-0.016	-0.003	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	373	ASP	-1	-0.933	-0.981	31.757	-0.033	-0.033	0.000	0.000	0.000	0.000
347	A	374	GLN	0	0.011	0.009	32.270	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	375	THR	0	-0.047	-0.019	36.459	0.000	0.000	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.874	-0.925	37.695	-0.035	-0.035	0.000	0.000	0.000	0.000
350	A	377	GLY	0	0.022	0.015	34.901	0.000	0.000	0.000	0.000	0.000	0.000
351	A	378	LEU	0	-0.028	-0.022	33.745	0.002	0.002	0.000	0.000	0.000	0.000
352	A	379	GLY	0	0.032	0.012	33.473	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	380	LEU	0	-0.057	-0.026	33.147	0.004	0.004	0.000	0.000	0.000	0.000
354	A	381	ALA	0	0.015	0.010	28.159	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	382	TYR	0	-0.044	-0.048	27.068	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	383	LEU	0	0.002	-0.003	29.689	0.005	0.005	0.000	0.000	0.000	0.000
357	A	384	SER	0	0.002	-0.003	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	385	SER	0	0.089	0.016	28.596	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	386	HIS	0	-0.047	-0.013	31.091	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	387	ILE	0	0.016	0.000	34.283	0.003	0.003	0.000	0.000	0.000	0.000
361	A	388	ALA	0	-0.054	-0.025	31.236	0.000	0.000	0.000	0.000	0.000	0.000
362	A	389	HIS	0	-0.006	0.009	33.278	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	390	VAL	0	-0.016	0.003	34.916	0.002	0.002	0.000	0.000	0.000	0.000
364	A	391	GLU	-1	-0.912	-0.951	37.991	-0.060	-0.060	0.000	0.000	0.000	0.000
365	A	392	ARG	1	0.826	0.899	36.246	0.055	0.055	0.000	0.000	0.000	0.000
366	A	393	VAL	0	0.037	0.029	41.291	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	394	PRO	0	0.001	0.004	44.374	0.003	0.003	0.000	0.000	0.000	0.000
368	A	395	PHE	0	0.034	-0.010	46.792	0.000	0.000	0.000	0.000	0.000	0.000
369	A	396	ASP	-1	-0.768	-0.885	50.466	-0.031	-0.031	0.000	0.000	0.000	0.000
370	A	397	ALA	0	-0.015	-0.006	53.021	0.000	0.000	0.000	0.000	0.000	0.000
371	A	398	ALA	0	-0.024	-0.001	56.345	0.001	0.001	0.000	0.000	0.000	0.000
372	A	399	THR	0	-0.012	-0.048	52.647	0.000	0.000	0.000	0.000	0.000	0.000
373	A	400	LEU	0	0.025	0.009	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	401	HIS	0	-0.071	-0.038	54.386	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	402	THR	0	-0.013	-0.009	53.125	0.000	0.000	0.000	0.000	0.000	0.000
376	A	403	SER	0	0.008	0.007	48.672	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	404	THR	0	0.021	0.001	49.413	0.001	0.001	0.000	0.000	0.000	0.000
378	A	405	ALA	0	0.068	0.049	45.480	0.001	0.001	0.000	0.000	0.000	0.000
379	A	406	MET	0	-0.043	0.027	47.379	0.001	0.001	0.000	0.000	0.000	0.000
380	A	407	ALA	0	0.007	0.003	49.121	0.001	0.001	0.000	0.000	0.000	0.000
381	A	408	ALA	0	0.026	0.012	47.409	0.002	0.002	0.000	0.000	0.000	0.000
382	A	409	GLN	0	-0.043	-0.021	42.875	0.001	0.001	0.000	0.000	0.000	0.000
383	A	410	HIS	0	-0.103	-0.074	46.845	0.003	0.003	0.000	0.000	0.000	0.000
384	A	411	GLY	0	-0.043	0.002	49.946	0.002	0.002	0.000	0.000	0.000	0.000
385	A	412	MET	0	-0.078	-0.007	52.270	0.002	0.002	0.000	0.000	0.000	0.000
386	A	413	ASP	-1	-0.747	-0.855	54.985	-0.024	-0.024	0.000	0.000	0.000	0.000
387	A	414	ASP	-1	-0.740	-0.856	56.744	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	415	ASP	-1	-0.844	-0.908	58.739	-0.021	-0.021	0.000	0.000	0.000	0.000
389	A	416	GLY	0	-0.013	0.009	60.079	0.000	0.000	0.000	0.000	0.000	0.000
390	A	417	THR	0	-0.081	-0.070	62.619	0.001	0.001	0.000	0.000	0.000	0.000
391	A	418	GLY	0	0.001	-0.009	65.407	0.000	0.000	0.000	0.000	0.000	0.000
392	A	419	GLN	0	-0.024	-0.014	67.115	0.001	0.001	0.000	0.000	0.000	0.000
393	A	420	LYS	1	0.904	0.951	67.925	0.014	0.014	0.000	0.000	0.000	0.000
394	A	421	GLN	0	-0.013	0.008	70.394	0.001	0.001	0.000	0.000	0.000	0.000
395	A	422	ILE	0	-0.007	-0.009	70.050	0.000	0.000	0.000	0.000	0.000	0.000
396	A	423	TRP	0	0.017	0.008	71.646	0.000	0.000	0.000	0.000	0.000	0.000
397	A	424	ARG	1	0.834	0.899	73.053	0.007	0.007	0.000	0.000	0.000	0.000
398	A	425	VAL	0	-0.028	-0.013	72.889	0.000	0.000	0.000	0.000	0.000	0.000
399	A	426	GLU	-1	-0.811	-0.890	75.708	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	427	GLY	0	0.022	0.006	78.854	0.000	0.000	0.000	0.000	0.000	0.000
401	A	428	SER	0	-0.039	-0.025	77.848	0.000	0.000	0.000	0.000	0.000	0.000
402	A	429	ASN	0	-0.040	-0.021	78.790	0.000	0.000	0.000	0.000	0.000	0.000
403	A	430	LYS	1	0.921	0.970	74.120	0.009	0.009	0.000	0.000	0.000	0.000
404	A	431	VAL	0	0.036	0.015	77.546	0.000	0.000	0.000	0.000	0.000	0.000
405	A	432	PRO	0	-0.022	-0.011	77.654	0.000	0.000	0.000	0.000	0.000	0.000
406	A	433	VAL	0	-0.013	0.006	74.364	0.000	0.000	0.000	0.000	0.000	0.000
407	A	434	ASP	-1	-0.837	-0.923	77.293	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	435	PRO	0	0.040	0.003	76.390	0.000	0.000	0.000	0.000	0.000	0.000
409	A	436	ALA	0	-0.031	-0.004	75.817	0.000	0.000	0.000	0.000	0.000	0.000
410	A	437	THR	0	-0.075	-0.052	74.799	0.000	0.000	0.000	0.000	0.000	0.000
411	A	438	TYR	0	0.016	0.003	71.604	0.000	0.000	0.000	0.000	0.000	0.000
412	A	439	GLY	0	0.018	0.016	68.450	0.000	0.000	0.000	0.000	0.000	0.000
413	A	440	GLN	0	-0.051	-0.013	68.642	0.000	0.000	0.000	0.000	0.000	0.000
414	A	441	PHE	0	-0.004	0.010	67.443	0.000	0.000	0.000	0.000	0.000	0.000
415	A	442	TYR	0	0.018	-0.006	70.265	0.000	0.000	0.000	0.000	0.000	0.000
416	A	443	GLY	0	0.022	-0.003	69.044	0.000	0.000	0.000	0.000	0.000	0.000
417	A	444	GLY	0	0.004	0.010	69.827	0.000	0.000	0.000	0.000	0.000	0.000
418	A	445	ASP	-1	-0.704	-0.778	72.084	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	446	SER	0	0.040	0.011	69.712	0.000	0.000	0.000	0.000	0.000	0.000
420	A	447	TYR	0	-0.089	-0.054	69.257	0.000	0.000	0.000	0.000	0.000	0.000
421	A	448	ILE	0	0.032	0.028	68.642	0.000	0.000	0.000	0.000	0.000	0.000
422	A	449	ILE	0	-0.051	-0.034	66.461	0.000	0.000	0.000	0.000	0.000	0.000
423	A	450	LEU	0	0.033	0.052	67.226	0.000	0.000	0.000	0.000	0.000	0.000
424	A	451	TYR	0	-0.056	-0.056	62.662	0.000	0.000	0.000	0.000	0.000	0.000
425	A	452	ASN	0	0.007	0.003	65.598	0.000	0.000	0.000	0.000	0.000	0.000
426	A	453	TYR	0	0.015	0.016	58.983	0.000	0.000	0.000	0.000	0.000	0.000
427	A	454	ARG	1	0.869	0.919	62.573	0.019	0.019	0.000	0.000	0.000	0.000
428	A	455	HIS	1	0.875	0.935	53.918	0.028	0.028	0.000	0.000	0.000	0.000
429	A	456	GLY	0	0.030	0.018	57.867	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	457	SER	0	0.003	0.016	54.140	0.001	0.001	0.000	0.000	0.000	0.000
431	A	458	ARG	1	0.865	0.912	52.779	0.028	0.028	0.000	0.000	0.000	0.000
432	A	459	GLN	0	-0.020	-0.017	59.047	0.001	0.001	0.000	0.000	0.000	0.000
433	A	460	GLY	0	0.051	0.027	62.283	0.000	0.000	0.000	0.000	0.000	0.000
434	A	461	GLN	0	-0.027	-0.027	63.248	0.000	0.000	0.000	0.000	0.000	0.000
435	A	462	ILE	0	-0.005	0.005	59.687	0.000	0.000	0.000	0.000	0.000	0.000
436	A	463	ILE	0	0.025	0.014	63.288	0.000	0.000	0.000	0.000	0.000	0.000
437	A	464	TYR	0	-0.037	-0.041	59.598	0.000	0.000	0.000	0.000	0.000	0.000
438	A	465	ASN	0	0.022	0.016	64.005	0.001	0.001	0.000	0.000	0.000	0.000
439	A	466	TRP	0	-0.060	-0.037	63.618	0.000	0.000	0.000	0.000	0.000	0.000
440	A	467	GLN	0	0.018	-0.013	64.604	0.000	0.000	0.000	0.000	0.000	0.000
441	A	468	GLY	0	0.043	0.024	65.255	0.000	0.000	0.000	0.000	0.000	0.000
442	A	469	ALA	0	-0.030	-0.039	64.750	0.000	0.000	0.000	0.000	0.000	0.000
443	A	470	GLN	0	-0.114	-0.065	66.514	0.001	0.001	0.000	0.000	0.000	0.000
444	A	471	SER	0	-0.013	0.014	69.698	0.000	0.000	0.000	0.000	0.000	0.000
445	A	472	THR	0	-0.006	-0.026	70.942	0.000	0.000	0.000	0.000	0.000	0.000
446	A	473	GLN	0	0.003	-0.019	67.983	0.000	0.000	0.000	0.000	0.000	0.000
447	A	474	ASP	-1	-0.828	-0.886	72.006	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	475	GLU	-1	-0.661	-0.790	74.187	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	476	VAL	0	-0.081	-0.024	67.454	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	477	ALA	0	-0.014	-0.005	69.612	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	478	ALA	0	0.034	0.014	70.658	0.000	0.000	0.000	0.000	0.000	0.000
452	A	479	SER	0	-0.031	-0.031	69.472	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	480	ALA	0	-0.004	0.008	66.728	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	481	ILE	0	0.016	0.010	68.232	0.000	0.000	0.000	0.000	0.000	0.000
455	A	482	LEU	0	0.003	0.002	70.644	0.000	0.000	0.000	0.000	0.000	0.000
456	A	483	THR	0	-0.059	-0.042	65.727	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	484	ALA	0	-0.024	-0.014	67.231	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	485	GLN	0	0.027	0.005	68.191	0.000	0.000	0.000	0.000	0.000	0.000
459	A	486	LEU	0	-0.055	-0.008	69.803	0.000	0.000	0.000	0.000	0.000	0.000
460	A	487	ASP	-1	-0.789	-0.910	65.121	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	488	GLU	-1	-0.919	-0.955	68.142	-0.010	-0.010	0.000	0.000	0.000	0.000
462	A	489	GLU	-1	-0.952	-0.963	69.941	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	490	LEU	0	-0.062	-0.052	68.973	0.000	0.000	0.000	0.000	0.000	0.000
464	A	491	GLY	0	-0.033	-0.008	68.849	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	492	GLY	0	0.002	0.015	65.879	0.000	0.000	0.000	0.000	0.000	0.000
466	A	493	THR	0	-0.046	-0.013	63.499	0.000	0.000	0.000	0.000	0.000	0.000
467	A	494	PRO	0	-0.061	-0.020	62.574	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	495	VAL	0	0.034	0.036	58.142	0.000	0.000	0.000	0.000	0.000	0.000
469	A	496	GLN	0	0.038	0.020	60.319	0.000	0.000	0.000	0.000	0.000	0.000
470	A	497	SER	0	-0.012	-0.011	58.106	0.000	0.000	0.000	0.000	0.000	0.000
471	A	498	ARG	1	0.823	0.914	57.204	0.010	0.010	0.000	0.000	0.000	0.000
472	A	499	VAL	0	0.000	-0.011	59.491	0.000	0.000	0.000	0.000	0.000	0.000
473	A	500	VAL	0	0.000	0.005	60.100	0.001	0.001	0.000	0.000	0.000	0.000
474	A	501	GLN	0	0.046	0.037	60.894	0.000	0.000	0.000	0.000	0.000	0.000
475	A	502	GLY	0	-0.042	-0.037	60.118	0.001	0.001	0.000	0.000	0.000	0.000
476	A	503	LYS	1	0.819	0.919	50.979	0.014	0.014	0.000	0.000	0.000	0.000
477	A	504	GLU	-1	-0.715	-0.862	57.400	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	505	PRO	0	0.037	0.011	55.710	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	506	ALA	0	0.019	-0.014	53.932	0.000	0.000	0.000	0.000	0.000	0.000
480	A	507	HIS	0	0.060	0.033	56.030	0.001	0.001	0.000	0.000	0.000	0.000
481	A	508	LEU	0	-0.004	0.011	58.193	0.000	0.000	0.000	0.000	0.000	0.000
482	A	509	MET	0	-0.063	-0.043	56.046	0.001	0.001	0.000	0.000	0.000	0.000
483	A	510	SER	0	-0.002	-0.002	59.391	0.000	0.000	0.000	0.000	0.000	0.000
484	A	511	LEU	0	0.020	0.046	61.469	0.000	0.000	0.000	0.000	0.000	0.000
485	A	512	PHE	0	-0.029	-0.024	64.668	0.001	0.001	0.000	0.000	0.000	0.000
486	A	513	GLY	0	0.023	0.016	66.495	0.000	0.000	0.000	0.000	0.000	0.000
487	A	514	GLY	0	0.028	0.008	64.060	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	515	LYS	1	0.798	0.892	64.692	0.014	0.014	0.000	0.000	0.000	0.000
489	A	516	PRO	0	-0.007	0.018	63.389	0.000	0.000	0.000	0.000	0.000	0.000
490	A	517	MET	0	0.000	-0.002	63.262	0.000	0.000	0.000	0.000	0.000	0.000
491	A	518	ILE	0	-0.019	-0.007	64.721	0.000	0.000	0.000	0.000	0.000	0.000
492	A	519	VAL	0	0.005	0.001	64.357	0.000	0.000	0.000	0.000	0.000	0.000
493	A	520	TYR	0	0.013	-0.005	67.106	0.000	0.000	0.000	0.000	0.000	0.000
494	A	521	LYS	1	0.849	0.934	67.121	0.005	0.005	0.000	0.000	0.000	0.000
495	A	522	GLY	0	0.001	-0.009	69.042	0.001	0.001	0.000	0.000	0.000	0.000
496	A	523	GLY	0	0.028	0.016	72.554	0.000	0.000	0.000	0.000	0.000	0.000
497	A	524	THR	0	-0.019	-0.055	74.575	0.000	0.000	0.000	0.000	0.000	0.000
498	A	525	SER	0	-0.053	-0.028	75.750	0.000	0.000	0.000	0.000	0.000	0.000
499	A	526	ARG	1	0.747	0.817	76.486	0.005	0.005	0.000	0.000	0.000	0.000
500	A	527	GLU	-1	-0.938	-0.958	80.497	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	528	GLY	0	0.051	0.008	83.433	0.000	0.000	0.000	0.000	0.000	0.000
502	A	529	GLY	0	0.009	0.033	80.206	0.000	0.000	0.000	0.000	0.000	0.000
503	A	530	GLN	0	-0.041	-0.032	81.215	0.000	0.000	0.000	0.000	0.000	0.000
504	A	531	THR	0	-0.027	-0.007	77.391	0.000	0.000	0.000	0.000	0.000	0.000
505	A	532	ALA	0	0.040	-0.009	75.923	0.000	0.000	0.000	0.000	0.000	0.000
506	A	533	PRO	0	-0.049	-0.005	75.702	0.000	0.000	0.000	0.000	0.000	0.000
507	A	534	ALA	0	0.002	0.000	74.595	0.000	0.000	0.000	0.000	0.000	0.000
508	A	535	SER	0	0.006	0.007	76.042	0.000	0.000	0.000	0.000	0.000	0.000
509	A	536	THR	0	0.005	-0.006	70.210	0.000	0.000	0.000	0.000	0.000	0.000
510	A	537	ARG	1	0.796	0.878	70.068	0.006	0.006	0.000	0.000	0.000	0.000
511	A	538	LEU	0	0.024	0.011	63.049	0.000	0.000	0.000	0.000	0.000	0.000
512	A	539	PHE	0	0.015	0.000	65.022	0.000	0.000	0.000	0.000	0.000	0.000
513	A	540	GLN	0	-0.031	0.005	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	541	VAL	0	-0.003	-0.009	60.415	0.000	0.000	0.000	0.000	0.000	0.000
515	A	542	ARG	1	0.955	0.976	51.069	0.014	0.014	0.000	0.000	0.000	0.000
516	A	543	ALA	0	0.038	0.029	54.877	0.000	0.000	0.000	0.000	0.000	0.000
517	A	544	SER	0	-0.037	-0.026	53.022	0.000	0.000	0.000	0.000	0.000	0.000
518	A	545	SER	0	-0.027	-0.026	48.537	0.000	0.000	0.000	0.000	0.000	0.000
519	A	546	SER	0	-0.017	-0.030	51.269	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	547	GLY	0	-0.024	-0.006	54.270	0.000	0.000	0.000	0.000	0.000	0.000
521	A	548	ALA	0	-0.009	0.014	56.231	0.001	0.001	0.000	0.000	0.000	0.000
522	A	549	THR	0	0.045	0.008	57.463	0.000	0.000	0.000	0.000	0.000	0.000
523	A	550	ARG	1	0.809	0.927	56.753	0.013	0.013	0.000	0.000	0.000	0.000
524	A	551	ALA	0	-0.012	0.004	61.116	0.000	0.000	0.000	0.000	0.000	0.000
525	A	552	VAL	0	0.020	-0.004	61.400	0.000	0.000	0.000	0.000	0.000	0.000
526	A	553	GLU	-1	-0.787	-0.833	63.703	-0.006	-0.006	0.000	0.000	0.000	0.000
527	A	554	ILE	0	-0.018	-0.018	60.765	0.000	0.000	0.000	0.000	0.000	0.000
528	A	555	ILE	0	-0.035	-0.029	64.018	0.000	0.000	0.000	0.000	0.000	0.000
529	A	556	PRO	0	0.001	-0.008	64.293	0.000	0.000	0.000	0.000	0.000	0.000
530	A	557	LYS	1	0.992	1.004	61.502	0.002	0.002	0.000	0.000	0.000	0.000
531	A	558	ALA	0	0.082	0.054	60.953	0.000	0.000	0.000	0.000	0.000	0.000
532	A	559	GLY	0	0.007	0.023	57.888	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	560	ALA	0	-0.123	-0.071	57.912	0.000	0.000	0.000	0.000	0.000	0.000
534	A	561	LEU	0	-0.009	0.016	57.893	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	562	ASN	0	-0.060	-0.045	51.632	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	563	SER	0	0.001	-0.014	51.211	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	564	ASN	0	-0.087	-0.038	49.031	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	565	ASP	-1	-0.711	-0.841	52.415	-0.013	-0.013	0.000	0.000	0.000	0.000
539	A	566	ALA	0	0.011	0.014	55.650	0.001	0.001	0.000	0.000	0.000	0.000
540	A	567	PHE	0	-0.027	-0.026	57.209	0.000	0.000	0.000	0.000	0.000	0.000
541	A	568	VAL	0	-0.008	0.003	62.096	0.000	0.000	0.000	0.000	0.000	0.000
542	A	569	LEU	0	-0.030	-0.013	65.892	0.000	0.000	0.000	0.000	0.000	0.000
543	A	570	LYS	1	0.931	0.965	68.047	0.006	0.006	0.000	0.000	0.000	0.000
544	A	571	THR	0	0.058	0.002	71.674	0.001	0.001	0.000	0.000	0.000	0.000
545	A	572	PRO	0	-0.034	-0.014	74.380	0.000	0.000	0.000	0.000	0.000	0.000
546	A	573	SER	0	0.002	0.018	75.425	0.000	0.000	0.000	0.000	0.000	0.000
547	A	574	ALA	0	0.025	0.009	74.178	0.000	0.000	0.000	0.000	0.000	0.000
548	A	575	ALA	0	-0.003	0.009	70.925	0.000	0.000	0.000	0.000	0.000	0.000
549	A	576	TYR	0	0.049	0.027	67.060	0.000	0.000	0.000	0.000	0.000	0.000
550	A	577	LEU	0	-0.032	-0.015	64.511	0.000	0.000	0.000	0.000	0.000	0.000
551	A	578	TRP	0	-0.023	-0.015	56.406	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	579	VAL	0	0.001	-0.015	58.235	0.000	0.000	0.000	0.000	0.000	0.000
553	A	580	GLY	0	0.029	0.019	55.951	0.000	0.000	0.000	0.000	0.000	0.000
554	A	581	ALA	0	0.028	0.003	52.520	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	582	GLY	0	-0.044	-0.025	50.939	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	583	ALA	0	-0.041	-0.007	51.682	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	584	SER	0	0.008	-0.029	52.857	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	585	GLU	-1	-0.895	-0.956	55.255	-0.017	-0.017	0.000	0.000	0.000	0.000
559	A	586	ALA	0	0.038	0.011	56.393	0.001	0.001	0.000	0.000	0.000	0.000
560	A	587	GLU	-1	-0.820	-0.927	55.281	-0.017	-0.017	0.000	0.000	0.000	0.000
561	A	588	LYS	1	0.892	0.961	58.774	0.018	0.018	0.000	0.000	0.000	0.000
562	A	589	THR	0	-0.026	-0.002	61.119	0.001	0.001	0.000	0.000	0.000	0.000
563	A	590	GLY	0	0.032	0.015	62.041	0.001	0.001	0.000	0.000	0.000	0.000
564	A	591	ALA	0	0.003	-0.008	62.383	0.001	0.001	0.000	0.000	0.000	0.000
565	A	592	GLN	0	0.003	-0.014	64.227	0.001	0.001	0.000	0.000	0.000	0.000
566	A	593	GLU	-1	-0.803	-0.861	66.794	-0.012	-0.012	0.000	0.000	0.000	0.000
567	A	594	LEU	0	0.020	0.014	66.522	0.000	0.000	0.000	0.000	0.000	0.000
568	A	595	LEU	0	-0.008	-0.006	68.314	0.001	0.001	0.000	0.000	0.000	0.000
569	A	596	ARG	1	0.857	0.918	71.158	0.012	0.012	0.000	0.000	0.000	0.000
570	A	597	VAL	0	-0.028	-0.010	71.849	0.000	0.000	0.000	0.000	0.000	0.000
571	A	598	LEU	0	-0.062	-0.037	70.439	0.001	0.001	0.000	0.000	0.000	0.000
572	A	599	ARG	1	0.892	0.964	74.458	0.009	0.009	0.000	0.000	0.000	0.000
573	A	600	ALA	0	-0.013	-0.009	74.034	0.000	0.000	0.000	0.000	0.000	0.000
574	A	601	GLN	0	0.031	0.014	73.453	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	602	PRO	0	-0.037	-0.034	68.971	0.000	0.000	0.000	0.000	0.000	0.000
576	A	603	VAL	0	0.005	0.007	69.035	0.000	0.000	0.000	0.000	0.000	0.000
577	A	604	GLN	0	-0.010	-0.013	64.961	0.001	0.001	0.000	0.000	0.000	0.000
578	A	605	VAL	0	0.001	0.025	63.275	0.000	0.000	0.000	0.000	0.000	0.000
579	A	606	ALA	0	0.030	0.019	59.009	0.000	0.000	0.000	0.000	0.000	0.000
580	A	607	GLU	-1	-0.791	-0.876	54.315	-0.010	-0.010	0.000	0.000	0.000	0.000
581	A	608	GLY	0	-0.047	-0.011	57.278	0.000	0.000	0.000	0.000	0.000	0.000
582	A	609	SER	0	-0.062	-0.032	58.015	0.001	0.001	0.000	0.000	0.000	0.000
583	A	610	GLU	-1	-0.684	-0.857	59.930	-0.007	-0.007	0.000	0.000	0.000	0.000
584	A	611	PRO	0	-0.002	0.005	63.921	0.001	0.001	0.000	0.000	0.000	0.000
585	A	612	ASP	-1	-0.891	-0.960	67.089	-0.003	-0.003	0.000	0.000	0.000	0.000
586	A	613	SER	0	0.040	0.011	68.111	0.000	0.000	0.000	0.000	0.000	0.000
587	A	614	PHE	0	-0.046	-0.027	62.444	0.000	0.000	0.000	0.000	0.000	0.000
588	A	615	TRP	0	-0.038	-0.030	59.736	0.000	0.000	0.000	0.000	0.000	0.000
589	A	616	GLU	-1	-0.838	-0.906	66.240	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	617	ALA	0	-0.025	0.009	69.407	0.000	0.000	0.000	0.000	0.000	0.000
591	A	618	LEU	0	-0.124	-0.085	63.356	0.000	0.000	0.000	0.000	0.000	0.000
592	A	619	GLY	0	-0.012	-0.003	66.426	0.000	0.000	0.000	0.000	0.000	0.000
593	A	620	GLY	0	-0.020	-0.005	65.413	0.001	0.001	0.000	0.000	0.000	0.000
594	A	621	LYS	1	0.897	0.946	59.045	0.003	0.003	0.000	0.000	0.000	0.000
595	A	622	ALA	0	-0.033	-0.008	59.006	0.000	0.000	0.000	0.000	0.000	0.000
596	A	623	THR	0	0.000	-0.005	52.665	0.000	0.000	0.000	0.000	0.000	0.000
597	A	624	TYR	0	-0.016	-0.019	53.423	0.000	0.000	0.000	0.000	0.000	0.000
598	A	625	ARG	1	0.932	0.957	48.781	0.007	0.007	0.000	0.000	0.000	0.000
599	A	626	THR	0	0.017	0.009	48.236	0.000	0.000	0.000	0.000	0.000	0.000
600	A	627	SER	0	-0.030	-0.011	46.030	0.000	0.000	0.000	0.000	0.000	0.000
601	A	628	PRO	0	0.045	0.039	43.058	0.000	0.000	0.000	0.000	0.000	0.000
602	A	629	ARG	1	0.789	0.867	44.538	0.014	0.014	0.000	0.000	0.000	0.000
603	A	630	LEU	0	0.044	0.026	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	631	LYS	1	0.971	0.970	43.531	0.026	0.026	0.000	0.000	0.000	0.000
605	A	632	ASP	-1	-0.795	-0.862	39.700	-0.043	-0.043	0.000	0.000	0.000	0.000
606	A	633	LYS	1	0.860	0.924	36.143	0.038	0.038	0.000	0.000	0.000	0.000
607	A	634	LYS	1	0.849	0.945	39.494	0.025	0.025	0.000	0.000	0.000	0.000
608	A	635	MET	0	-0.013	-0.010	38.837	0.002	0.002	0.000	0.000	0.000	0.000
609	A	636	ASP	-1	-0.777	-0.877	35.507	-0.049	-0.049	0.000	0.000	0.000	0.000
610	A	637	ALA	0	-0.026	-0.016	36.350	0.001	0.001	0.000	0.000	0.000	0.000
611	A	638	HIS	1	0.798	0.899	38.270	0.021	0.021	0.000	0.000	0.000	0.000
612	A	639	PRO	0	0.020	0.034	36.486	0.000	0.000	0.000	0.000	0.000	0.000
613	A	640	PRO	0	0.037	0.016	39.641	0.002	0.002	0.000	0.000	0.000	0.000
614	A	641	ARG	1	0.793	0.877	39.156	0.016	0.016	0.000	0.000	0.000	0.000
615	A	642	LEU	0	0.032	0.022	41.457	0.001	0.001	0.000	0.000	0.000	0.000
616	A	643	PHE	0	0.009	0.005	41.962	0.000	0.000	0.000	0.000	0.000	0.000
617	A	644	ALA	0	0.026	0.015	44.874	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	645	CYS	0	-0.020	-0.018	47.232	0.002	0.002	0.000	0.000	0.000	0.000
619	A	646	SER	0	0.002	0.010	50.330	0.000	0.000	0.000	0.000	0.000	0.000
620	A	647	ASN	0	-0.023	-0.010	52.156	0.001	0.001	0.000	0.000	0.000	0.000
621	A	648	LYS	1	0.919	0.954	52.128	0.011	0.011	0.000	0.000	0.000	0.000
622	A	649	ILE	0	0.022	0.008	55.565	0.001	0.001	0.000	0.000	0.000	0.000
623	A	650	GLY	0	0.000	0.006	57.388	0.001	0.001	0.000	0.000	0.000	0.000
624	A	651	ARG	1	0.811	0.909	51.327	0.000	0.000	0.000	0.000	0.000	0.000
625	A	652	PHE	0	-0.030	-0.023	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	653	VAL	0	0.000	-0.019	46.954	0.001	0.001	0.000	0.000	0.000	0.000
627	A	654	ILE	0	-0.038	-0.024	45.353	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	655	GLU	-1	-0.834	-0.910	41.851	-0.015	-0.015	0.000	0.000	0.000	0.000
629	A	656	GLU	-1	-0.832	-0.894	38.862	-0.022	-0.022	0.000	0.000	0.000	0.000
630	A	657	VAL	0	0.014	-0.001	40.124	0.000	0.000	0.000	0.000	0.000	0.000
631	A	658	PRO	0	-0.040	-0.009	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	659	GLY	0	0.046	0.005	34.457	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	660	GLU	-1	-0.987	-0.987	34.401	-0.062	-0.062	0.000	0.000	0.000	0.000
634	A	661	PHE	0	-0.039	-0.028	37.243	0.002	0.002	0.000	0.000	0.000	0.000
635	A	662	MET	0	-0.005	0.001	39.319	-0.003	-0.003	0.000	0.000	0.000	0.000
636	A	663	GLN	0	0.072	0.041	42.572	0.001	0.001	0.000	0.000	0.000	0.000
637	A	664	GLU	-1	-0.877	-0.943	43.316	-0.036	-0.036	0.000	0.000	0.000	0.000
638	A	665	ASP	-1	-0.876	-0.946	41.064	-0.033	-0.033	0.000	0.000	0.000	0.000
639	A	666	LEU	0	-0.084	-0.032	44.613	0.002	0.002	0.000	0.000	0.000	0.000
640	A	667	ALA	0	-0.008	0.010	48.212	0.000	0.000	0.000	0.000	0.000	0.000
641	A	668	THR	0	-0.019	-0.024	49.935	0.001	0.001	0.000	0.000	0.000	0.000
642	A	669	ASP	-1	-0.796	-0.874	52.339	-0.015	-0.015	0.000	0.000	0.000	0.000
643	A	670	ASP	-1	-0.795	-0.894	49.347	-0.015	-0.015	0.000	0.000	0.000	0.000
644	A	671	VAL	0	-0.004	-0.003	52.114	0.000	0.000	0.000	0.000	0.000	0.000
645	A	672	MET	0	-0.014	0.002	45.520	0.001	0.001	0.000	0.000	0.000	0.000
646	A	673	LEU	0	-0.013	-0.010	48.133	0.001	0.001	0.000	0.000	0.000	0.000
647	A	674	LEU	0	0.014	0.012	44.961	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	675	ASP	-1	-0.766	-0.843	44.929	-0.016	-0.016	0.000	0.000	0.000	0.000
649	A	676	THR	0	0.036	0.023	44.891	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	677	TRP	0	0.041	0.004	44.286	0.001	0.001	0.000	0.000	0.000	0.000
651	A	678	ASP	-1	-0.892	-0.975	46.286	-0.018	-0.018	0.000	0.000	0.000	0.000
652	A	679	GLN	0	-0.023	0.004	49.355	0.002	0.002	0.000	0.000	0.000	0.000
653	A	680	VAL	0	0.014	0.023	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	681	PHE	0	0.002	0.002	49.593	0.001	0.001	0.000	0.000	0.000	0.000
655	A	682	VAL	0	-0.012	0.000	50.976	0.000	0.000	0.000	0.000	0.000	0.000
656	A	683	TRP	0	-0.072	-0.047	51.259	0.000	0.000	0.000	0.000	0.000	0.000
657	A	684	VAL	0	0.004	-0.006	53.235	0.001	0.001	0.000	0.000	0.000	0.000
658	A	685	GLY	0	0.049	0.035	54.704	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	686	LYS	1	0.857	0.898	55.431	0.018	0.018	0.000	0.000	0.000	0.000
660	A	687	ASP	-1	-0.849	-0.900	57.014	-0.016	-0.016	0.000	0.000	0.000	0.000
661	A	688	SER	0	-0.001	0.011	55.990	0.001	0.001	0.000	0.000	0.000	0.000
662	A	689	GLN	0	0.019	0.003	57.636	0.000	0.000	0.000	0.000	0.000	0.000
663	A	690	ASP	-1	-0.770	-0.886	60.202	-0.010	-0.010	0.000	0.000	0.000	0.000
664	A	691	GLU	-1	-0.968	-0.980	60.881	-0.006	-0.006	0.000	0.000	0.000	0.000
665	A	692	GLU	-1	-0.830	-0.937	55.670	-0.009	-0.009	0.000	0.000	0.000	0.000
666	A	693	LYS	1	0.820	0.909	58.512	0.012	0.012	0.000	0.000	0.000	0.000
667	A	694	THR	0	-0.032	-0.021	59.895	0.000	0.000	0.000	0.000	0.000	0.000
668	A	695	GLU	-1	-0.771	-0.854	59.057	-0.006	-0.006	0.000	0.000	0.000	0.000
669	A	696	ALA	0	0.044	0.043	57.070	0.000	0.000	0.000	0.000	0.000	0.000
670	A	697	LEU	0	0.011	-0.011	56.728	0.000	0.000	0.000	0.000	0.000	0.000
671	A	698	THR	0	-0.074	-0.062	57.609	0.000	0.000	0.000	0.000	0.000	0.000
672	A	699	SER	0	0.025	0.010	53.938	0.001	0.001	0.000	0.000	0.000	0.000
673	A	700	ALA	0	0.039	0.029	52.975	0.000	0.000	0.000	0.000	0.000	0.000
674	A	701	LYS	1	0.937	0.970	53.187	0.007	0.007	0.000	0.000	0.000	0.000
675	A	702	ARG	1	0.817	0.918	53.674	0.006	0.006	0.000	0.000	0.000	0.000
676	A	703	TYR	0	-0.022	-0.029	45.287	0.001	0.001	0.000	0.000	0.000	0.000
677	A	704	ILE	0	-0.013	-0.016	49.554	0.000	0.000	0.000	0.000	0.000	0.000
678	A	705	ASP	-1	-0.837	-0.885	50.983	-0.003	-0.003	0.000	0.000	0.000	0.000
679	A	706	THR	0	-0.029	-0.013	47.653	0.002	0.002	0.000	0.000	0.000	0.000
680	A	707	ASP	-1	-0.770	-0.878	45.073	-0.008	-0.008	0.000	0.000	0.000	0.000
681	A	708	PRO	0	0.034	0.005	42.564	0.001	0.001	0.000	0.000	0.000	0.000
682	A	709	ALA	0	-0.071	-0.025	43.619	0.001	0.001	0.000	0.000	0.000	0.000
683	A	710	HIS	0	-0.121	-0.043	44.927	0.000	0.000	0.000	0.000	0.000	0.000
684	A	711	ARG	1	0.755	0.857	46.366	0.014	0.014	0.000	0.000	0.000	0.000
685	A	712	ASP	-1	-0.791	-0.882	49.552	-0.007	-0.007	0.000	0.000	0.000	0.000
686	A	713	ARG	1	0.890	0.912	52.991	0.002	0.002	0.000	0.000	0.000	0.000
687	A	714	ARG	1	0.794	0.879	55.362	0.007	0.007	0.000	0.000	0.000	0.000
688	A	715	THR	0	-0.060	-0.031	51.226	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	716	PRO	0	0.005	0.013	53.904	0.001	0.001	0.000	0.000	0.000	0.000
690	A	717	ILE	0	-0.025	-0.012	54.517	0.000	0.000	0.000	0.000	0.000	0.000
691	A	718	THR	0	-0.004	-0.003	55.017	0.001	0.001	0.000	0.000	0.000	0.000
692	A	719	VAL	0	0.018	0.001	55.330	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	720	VAL	0	0.005	0.004	54.396	0.000	0.000	0.000	0.000	0.000	0.000
694	A	721	LYS	1	0.794	0.867	56.668	0.015	0.015	0.000	0.000	0.000	0.000
695	A	722	GLN	0	0.041	0.038	54.706	0.000	0.000	0.000	0.000	0.000	0.000
696	A	723	GLY	0	-0.017	-0.006	55.793	0.001	0.001	0.000	0.000	0.000	0.000
697	A	724	PHE	0	-0.028	-0.023	57.545	0.000	0.000	0.000	0.000	0.000	0.000
698	A	725	GLU	-1	-0.771	-0.880	52.611	-0.023	-0.023	0.000	0.000	0.000	0.000
699	A	726	PRO	0	-0.018	-0.002	54.589	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	727	PRO	0	0.016	-0.008	53.460	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	728	SER	0	-0.094	-0.070	51.383	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	729	PHE	0	-0.010	-0.006	49.786	0.000	0.000	0.000	0.000	0.000	0.000
703	A	730	VAL	0	0.082	0.021	48.674	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	731	GLY	0	-0.045	-0.005	47.626	-0.002	-0.002	0.000	0.000	0.000	0.000
705	A	732	TRP	0	-0.069	-0.040	42.414	-0.003	-0.003	0.000	0.000	0.000	0.000
706	A	733	PHE	0	-0.038	-0.024	43.224	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	734	LEU	0	0.020	0.002	39.430	0.001	0.001	0.000	0.000	0.000	0.000
708	A	735	GLY	0	-0.015	0.002	43.255	0.000	0.000	0.000	0.000	0.000	0.000
709	A	736	TRP	0	-0.045	-0.021	44.433	0.001	0.001	0.000	0.000	0.000	0.000
710	A	737	ASP	-1	-0.828	-0.934	48.005	-0.032	-0.032	0.000	0.000	0.000	0.000
711	A	738	ASP	-1	-0.826	-0.896	50.843	-0.027	-0.027	0.000	0.000	0.000	0.000
712	A	739	SER	0	-0.041	-0.012	54.266	0.002	0.002	0.000	0.000	0.000	0.000
713	A	740	TYR	0	0.050	0.035	46.663	0.002	0.002	0.000	0.000	0.000	0.000
714	A	741	TRP	0	0.025	-0.002	50.830	0.000	0.000	0.000	0.000	0.000	0.000
715	A	742	SER	0	-0.106	-0.047	54.848	0.001	0.001	0.000	0.000	0.000	0.000
716	A	743	VAL	0	-0.004	-0.008	53.590	0.001	0.001	0.000	0.000	0.000	0.000
717	A	744	ASP	-1	-0.751	-0.855	53.687	-0.022	-0.022	0.000	0.000	0.000	0.000
718	A	745	PRO	0	0.027	0.004	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	746	LEU	0	-0.020	0.009	49.002	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	747	ASP	-1	-0.820	-0.911	50.614	-0.022	-0.022	0.000	0.000	0.000	0.000
721	A	748	ARG	1	0.827	0.916	48.614	0.029	0.029	0.000	0.000	0.000	0.000
722	A	749	ALA	0	-0.006	-0.009	46.290	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	750	LEU	0	-0.004	-0.019	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	751	ALA	0	-0.057	-0.016	49.724	0.000	0.000	0.000	0.000	0.000	0.000
725	A	752	GLU	-1	-0.852	-0.907	44.255	-0.041	-0.041	0.000	0.000	0.000	0.000
726	A	753	LEU	0	-0.077	-0.043	42.690	-0.001	-0.001	0.000	0.000	0.000	0.000
727	A	754	ALA	0	-0.001	0.007	46.244	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	755	ALA	0	-0.040	-0.006	48.600	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:27:VAL)