FMO DATABASE

FMODB ID: GYYZ1

Calculation Name: 1S58-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S58

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PZT0

Base Structure: X-ray

Registration Date: 2023-09-27

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	523
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9802698.956267
FMO2-HF: Nuclear repulsion	9598916.089865
FMO2-HF: Total energy	-203782.866403
FMO2-MP2: Total energy	-204380.576095

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:19:ASN)

Summations of interaction energy for fragment #1(A:19:ASN)

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.
-10.254	-6.785	1.075	-1.763	-2.78	0.002

Interaction energy analysis for fragmet #1(A:19:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.020

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	21	VAL	0	-0.012	-0.007	2.202	-4.312	-1.503	1.010	-1.433	-2.385	0.004
4	A	22	LYS	1	0.978	1.006	3.331	-2.988	-2.328	0.065	-0.330	-0.395	-0.002
5	A	23	SER	0	-0.034	-0.026	5.800	0.709	0.709	0.000	0.000	0.000	0.000
6	A	24	MET	0	-0.044	-0.040	7.604	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.009	0.013	10.975	0.115	0.115	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.037	-0.029	14.253	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	27	GLU	-1	-0.815	-0.920	16.646	-0.529	-0.529	0.000	0.000	0.000	0.000
10	A	28	GLY	0	-0.001	0.021	20.283	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	29	ALA	0	0.047	-0.003	22.918	0.025	0.025	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.076	-0.022	24.029	0.008	0.008	0.000	0.000	0.000	0.000
13	A	31	PHE	0	0.016	0.000	26.684	0.021	0.021	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.008	-0.025	29.567	0.004	0.004	0.000	0.000	0.000	0.000
15	A	33	ALA	0	0.030	0.005	31.595	0.009	0.009	0.000	0.000	0.000	0.000
16	A	34	ASN	0	-0.030	-0.001	33.812	0.013	0.013	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.105	-0.042	31.039	0.006	0.006	0.000	0.000	0.000	0.000
18	A	36	VAL	0	0.009	0.024	28.772	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	37	THR	0	0.007	0.001	24.127	0.000	0.000	0.000	0.000	0.000	0.000
20	A	38	CYS	0	-0.013	0.016	25.761	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	39	THR	0	0.065	0.005	20.786	0.025	0.025	0.000	0.000	0.000	0.000
22	A	40	PHE	0	-0.011	0.040	21.983	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	41	SER	0	0.047	0.015	18.317	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	42	ARG	0	-0.044	-0.037	20.236	0.059	0.059	0.000	0.000	0.000	0.000
25	A	43	GLN	0	0.004	-0.010	18.391	0.044	0.044	0.000	0.000	0.000	0.000
26	A	44	PHE	0	0.008	0.004	19.384	0.063	0.063	0.000	0.000	0.000	0.000
27	A	45	LEU	0	-0.028	-0.032	21.410	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	46	ILE	0	-0.022	0.010	21.940	0.036	0.036	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.010	-0.031	24.594	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.011	-0.043	26.936	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.890	-0.941	29.048	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	50	PRO	0	0.026	0.032	32.330	0.007	0.007	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.872	-0.911	34.040	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	52	HIS	1	0.909	0.943	32.214	0.080	0.080	0.000	0.000	0.000	0.000
35	A	53	HIS	0	0.033	0.013	35.586	0.011	0.011	0.000	0.000	0.000	0.000
36	A	54	TYR	0	-0.076	-0.081	33.752	0.006	0.006	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.849	0.900	37.803	0.102	0.102	0.000	0.000	0.000	0.000
38	A	56	VAL	0	0.028	0.051	41.630	0.001	0.001	0.000	0.000	0.000	0.000
39	A	57	PHE	0	0.044	0.002	43.671	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	58	SER	0	0.041	0.016	46.122	0.004	0.004	0.000	0.000	0.000	0.000
41	A	59	PRO	0	-0.081	-0.024	48.335	0.002	0.002	0.000	0.000	0.000	0.000
42	A	60	ALA	0	-0.048	-0.013	51.142	0.002	0.002	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.064	0.037	53.986	0.000	0.000	0.000	0.000	0.000	0.000
44	A	62	SER	0	-0.001	0.018	51.963	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	SER	0	0.000	-0.006	54.001	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	64	CYS	0	-0.042	0.002	57.563	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	65	HIS	0	0.009	-0.005	58.817	0.001	0.001	0.000	0.000	0.000	0.000
48	A	66	ASN	0	-0.025	-0.048	59.760	0.000	0.000	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.024	-0.026	60.746	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	68	SER	0	0.007	0.016	63.012	0.002	0.002	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.036	0.006	63.734	0.000	0.000	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.856	0.922	60.604	0.067	0.067	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.798	-0.897	57.674	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.042	0.028	55.859	0.002	0.002	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.940	0.976	53.293	0.076	0.076	0.000	0.000	0.000	0.000
56	A	74	VAL	0	-0.076	-0.042	54.889	0.001	0.001	0.000	0.000	0.000	0.000
57	A	75	CYS	0	0.000	-0.003	55.499	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	THR	0	0.004	-0.006	55.028	0.002	0.002	0.000	0.000	0.000	0.000
59	A	77	ILE	0	-0.033	0.011	52.700	0.003	0.003	0.000	0.000	0.000	0.000
60	A	78	THR	0	0.004	-0.016	53.592	0.001	0.001	0.000	0.000	0.000	0.000
61	A	79	PRO	0	-0.061	-0.011	53.754	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	80	ILE	0	0.039	-0.003	48.366	0.001	0.001	0.000	0.000	0.000	0.000
63	A	81	MET	0	0.019	0.013	46.604	0.000	0.000	0.000	0.000	0.000	0.000
64	A	82	GLY	0	0.020	-0.006	43.761	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.025	-0.005	40.088	0.006	0.006	0.000	0.000	0.000	0.000
66	A	84	SER	0	0.023	0.023	37.917	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.057	-0.008	32.959	0.001	0.001	0.000	0.000	0.000	0.000
68	A	86	PRO	0	0.000	0.000	31.514	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	87	TRP	0	-0.048	-0.024	25.570	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.860	1.012	23.520	0.328	0.328	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.037	-0.016	27.590	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.026	-0.023	23.118	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	91	ASP	-1	-0.660	-0.842	27.849	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	92	PHE	0	0.005	-0.007	25.964	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	93	ASN	0	-0.035	-0.014	28.885	0.002	0.002	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.091	0.031	31.308	0.012	0.012	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.129	-0.044	31.624	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	96	ASN	0	0.022	-0.025	32.385	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.038	0.009	27.311	0.001	0.001	0.000	0.000	0.000	0.000
80	A	98	PHE	0	-0.070	-0.026	25.348	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	99	PHE	0	0.003	0.013	27.705	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	100	SER	0	0.105	0.027	28.060	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	101	PRO	0	-0.041	-0.006	30.553	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	102	LEU	0	0.068	0.057	30.969	0.014	0.014	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.909	-0.979	27.161	-0.351	-0.351	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.090	0.037	32.017	0.019	0.019	0.000	0.000	0.000	0.000
87	A	105	GLN	0	-0.079	-0.045	34.424	0.011	0.011	0.000	0.000	0.000	0.000
88	A	106	HIS	0	0.029	0.032	33.944	0.021	0.021	0.000	0.000	0.000	0.000
89	A	107	LEU	0	-0.008	-0.013	34.382	0.017	0.017	0.000	0.000	0.000	0.000
90	A	108	ILE	0	-0.028	-0.015	36.136	0.016	0.016	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.954	-0.971	39.069	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	110	ASN	0	-0.081	-0.063	37.263	0.021	0.021	0.000	0.000	0.000	0.000
93	A	111	TYR	0	0.005	0.013	34.416	0.009	0.009	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.083	0.047	39.812	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	113	SER	0	-0.103	-0.059	39.449	0.012	0.012	0.000	0.000	0.000	0.000
96	A	114	ILE	0	0.048	0.043	34.830	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.045	0.001	35.595	0.010	0.010	0.000	0.000	0.000	0.000
98	A	116	PRO	0	0.004	0.044	32.233	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.874	-0.961	29.951	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	118	ALA	0	0.016	0.017	27.475	0.018	0.018	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.055	-0.003	24.994	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	120	THR	0	0.017	-0.027	19.613	0.053	0.053	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.017	0.015	20.636	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.006	-0.003	14.450	0.072	0.072	0.000	0.000	0.000	0.000
105	A	123	ILE	0	-0.019	0.001	15.753	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.028	0.005	11.901	0.009	0.009	0.000	0.000	0.000	0.000
107	A	125	GLU	-1	-0.813	-0.919	8.850	-2.339	-2.339	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.021	0.026	12.255	0.146	0.146	0.000	0.000	0.000	0.000
109	A	127	ALA	0	-0.031	-0.032	13.880	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	128	VAL	0	-0.068	-0.042	16.632	0.027	0.027	0.000	0.000	0.000	0.000
111	A	129	LYS	1	0.837	0.936	17.649	0.686	0.686	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.739	-0.887	20.451	-0.240	-0.240	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.063	-0.046	23.969	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	132	THR	0	-0.013	-0.005	26.809	0.029	0.029	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.924	-0.964	29.547	-0.190	-0.190	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.920	0.969	29.359	0.258	0.258	0.000	0.000	0.000	0.000
117	A	135	THR	0	0.011	0.008	33.396	0.005	0.005	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.004	-0.006	36.471	0.011	0.011	0.000	0.000	0.000	0.000
119	A	137	GLY	0	-0.049	-0.028	36.852	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	138	GLY	0	0.034	-0.001	34.350	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.038	-0.009	29.399	0.011	0.011	0.000	0.000	0.000	0.000
122	A	140	GLN	0	0.049	0.024	26.361	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	141	VAL	0	-0.001	0.016	22.624	0.016	0.016	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.018	-0.005	21.552	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	143	ASP	-1	-0.896	-0.951	16.307	-0.724	-0.724	0.000	0.000	0.000	0.000
126	A	144	SER	0	-0.029	-0.035	18.450	0.056	0.056	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.064	0.043	15.682	0.000	0.000	0.000	0.000	0.000	0.000
128	A	146	THR	0	-0.020	-0.024	17.184	0.024	0.024	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.005	0.036	19.459	0.025	0.025	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.873	0.890	17.280	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.002	0.011	18.737	0.014	0.014	0.000	0.000	0.000	0.000
132	A	150	CYS	0	-0.083	-0.002	20.445	0.023	0.023	0.000	0.000	0.000	0.000
133	A	151	MET	0	0.016	0.001	19.518	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	152	LEU	0	-0.005	0.007	22.545	0.037	0.037	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.014	-0.002	23.224	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.827	-0.918	26.082	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	155	HIS	0	-0.014	-0.012	24.754	0.012	0.012	0.000	0.000	0.000	0.000
138	A	156	GLU	-1	-0.840	-0.914	29.959	0.024	0.024	0.000	0.000	0.000	0.000
139	A	157	TYR	0	-0.087	-0.056	32.524	0.003	0.003	0.000	0.000	0.000	0.000
140	A	158	LYS	1	0.817	0.919	32.551	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	159	TYR	0	-0.004	-0.005	31.893	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.027	0.007	35.677	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	161	TYR	0	0.062	0.043	32.110	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.065	0.009	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.047	-0.016	30.947	0.004	0.004	0.000	0.000	0.000	0.000
146	A	164	GLY	0	0.012	0.014	34.863	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	165	GLN	0	-0.088	-0.053	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	GLY	0	0.027	0.010	39.234	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	167	GLN	0	0.002	-0.008	33.162	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.918	-0.936	37.333	-0.172	-0.172	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.071	-0.061	34.174	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	170	LEU	0	-0.002	-0.003	31.018	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	ALA	0	0.012	0.010	28.147	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	172	PRO	0	0.004	0.012	26.161	0.017	0.017	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.895	-0.929	28.063	-0.285	-0.285	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.025	-0.011	28.375	0.003	0.003	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.032	0.018	23.526	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.096	-0.038	22.079	0.005	0.005	0.000	0.000	0.000	0.000
159	A	177	TRP	0	0.038	-0.004	24.135	0.038	0.038	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.042	-0.005	23.366	0.010	0.010	0.000	0.000	0.000	0.000
161	A	179	TYR	0	0.097	0.043	24.600	0.038	0.038	0.000	0.000	0.000	0.000
162	A	180	PHE	0	-0.033	-0.032	25.150	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	181	PRO	0	-0.050	-0.025	25.293	0.023	0.023	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.070	0.045	28.471	0.005	0.005	0.000	0.000	0.000	0.000
165	A	183	GLN	0	0.042	-0.002	30.385	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	184	TYR	0	-0.089	-0.073	32.349	0.010	0.010	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.070	-0.012	34.050	0.005	0.005	0.000	0.000	0.000	0.000
168	A	186	TYR	0	-0.069	-0.011	37.815	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.008	-0.007	40.235	0.001	0.001	0.000	0.000	0.000	0.000
170	A	188	THR	0	-0.045	-0.004	43.946	0.004	0.004	0.000	0.000	0.000	0.000
171	A	189	VAL	0	0.020	-0.002	45.526	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	GLY	0	0.110	0.052	49.234	0.003	0.003	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.799	-0.857	52.329	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.043	-0.026	54.258	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	193	ASN	0	0.024	0.021	56.863	0.003	0.003	0.000	0.000	0.000	0.000
176	A	194	THR	0	-0.008	-0.006	59.363	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	GLN	0	0.032	0.013	60.786	0.001	0.001	0.000	0.000	0.000	0.000
178	A	196	GLY	0	-0.002	-0.005	60.769	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	197	ILE	0	-0.026	0.003	61.939	0.000	0.000	0.000	0.000	0.000	0.000
180	A	198	SER	0	0.024	-0.004	65.127	0.001	0.001	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.042	0.030	66.084	0.001	0.001	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.844	-0.923	59.739	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	201	SER	0	-0.042	-0.015	59.027	0.002	0.002	0.000	0.000	0.000	0.000
184	A	202	LYS	1	0.890	0.952	55.619	0.043	0.043	0.000	0.000	0.000	0.000
185	A	203	LYS	1	0.790	0.900	50.950	0.046	0.046	0.000	0.000	0.000	0.000
186	A	204	LEU	0	-0.022	-0.018	52.169	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	205	ALA	0	0.024	0.001	49.238	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	206	SER	0	0.001	-0.020	50.842	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	GLU	-1	-0.882	-0.933	50.662	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.961	-0.952	49.866	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.146	-0.116	47.576	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.007	-0.013	42.962	0.003	0.003	0.000	0.000	0.000	0.000
193	A	211	PHE	0	-0.022	-0.007	39.995	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	212	TYR	0	0.029	0.008	37.367	0.006	0.006	0.000	0.000	0.000	0.000
195	A	213	VAL	0	0.036	0.009	36.190	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	214	LEU	0	0.040	0.015	30.226	0.008	0.008	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.826	-0.874	30.825	-0.061	-0.061	0.000	0.000	0.000	0.000
198	A	216	HIS	0	-0.045	-0.007	31.758	0.014	0.014	0.000	0.000	0.000	0.000
199	A	217	SER	0	0.009	-0.025	31.516	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	218	SER	0	-0.040	-0.014	27.002	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	219	PHE	0	0.016	0.032	24.313	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.009	-0.001	18.324	0.035	0.035	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.008	-0.019	20.081	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	222	LEU	0	0.054	0.002	14.360	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.032	-0.001	15.419	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	224	THR	0	0.091	0.034	12.853	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.041	0.004	9.632	0.096	0.096	0.000	0.000	0.000	0.000
208	A	226	GLY	0	-0.041	-0.021	9.734	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	227	THR	0	-0.024	-0.019	11.023	-0.222	-0.222	0.000	0.000	0.000	0.000
210	A	228	ALA	0	0.021	0.010	12.902	0.137	0.137	0.000	0.000	0.000	0.000
211	A	229	THR	0	-0.034	-0.021	15.862	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	230	MET	0	-0.051	-0.005	18.139	0.052	0.052	0.000	0.000	0.000	0.000
213	A	231	SER	0	0.043	0.011	21.484	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	232	TYR	0	0.023	-0.003	24.049	0.024	0.024	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.781	0.886	27.617	0.051	0.051	0.000	0.000	0.000	0.000
216	A	234	PHE	0	0.028	0.001	29.550	0.007	0.007	0.000	0.000	0.000	0.000
217	A	235	PRO	0	0.017	0.017	32.973	0.006	0.006	0.000	0.000	0.000	0.000
218	A	236	PRO	0	-0.032	-0.014	35.822	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	237	VAL	0	0.063	0.016	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	238	PRO	0	-0.060	-0.014	40.058	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	PRO	0	0.075	0.041	39.876	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	240	GLU	-1	-0.763	-0.865	40.284	-0.098	-0.098	0.000	0.000	0.000	0.000
223	A	241	ASN	0	-0.011	-0.013	41.603	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.038	0.015	38.585	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	243	GLU	-1	-0.862	-0.942	43.278	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	244	GLY	0	0.061	0.014	46.600	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	CYS	0	-0.099	-0.062	50.059	0.004	0.004	0.000	0.000	0.000	0.000
228	A	246	SER	0	0.001	0.019	53.505	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.010	-0.030	55.778	0.004	0.004	0.000	0.000	0.000	0.000
230	A	248	HIS	0	-0.006	-0.007	57.695	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	249	PHE	0	0.038	0.014	58.852	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	TYR	0	-0.096	-0.065	60.229	0.003	0.003	0.000	0.000	0.000	0.000
233	A	251	GLU	-1	-0.947	-0.982	62.749	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.069	-0.015	58.857	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	TYR	0	0.006	-0.010	63.681	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	ASN	0	0.030	0.019	67.304	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	PRO	0	0.033	0.032	67.150	0.001	0.001	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.031	-0.011	69.931	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	TYR	0	-0.025	-0.038	72.691	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.023	0.018	74.528	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	SER	0	0.043	0.031	72.750	0.002	0.002	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.904	0.949	73.686	0.027	0.027	0.000	0.000	0.000	0.000
243	A	261	LEU	0	-0.016	-0.029	77.038	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.041	0.050	78.045	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	VAL	0	-0.008	-0.018	78.749	0.001	0.001	0.000	0.000	0.000	0.000
246	A	264	PRO	0	-0.069	-0.012	80.838	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	ASP	-1	-0.797	-0.900	83.660	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	266	THR	0	-0.083	-0.053	84.344	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	LEU	0	0.037	0.024	85.671	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	GLY	0	-0.006	0.009	87.598	0.000	0.000	0.000	0.000	0.000	0.000
251	A	269	GLY	0	-0.021	-0.019	90.320	0.001	0.001	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.863	-0.914	85.408	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	271	PRO	0	-0.036	-0.029	87.443	0.000	0.000	0.000	0.000	0.000	0.000
254	A	272	LYS	1	0.834	0.892	82.262	0.024	0.024	0.000	0.000	0.000	0.000
255	A	273	PHE	0	-0.016	0.002	80.928	0.001	0.001	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.950	0.975	80.826	0.025	0.025	0.000	0.000	0.000	0.000
257	A	275	SER	0	0.002	-0.019	77.164	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	276	LEU	0	-0.039	-0.003	78.790	0.001	0.001	0.000	0.000	0.000	0.000
259	A	277	THR	0	0.029	0.023	77.377	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	278	HIS	0	-0.063	-0.036	73.725	0.000	0.000	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-1.006	-1.015	74.819	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	280	ASP	-1	-0.716	-0.868	75.911	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	281	HIS	0	0.022	0.004	70.556	0.001	0.001	0.000	0.000	0.000	0.000
264	A	282	ALA	0	-0.037	0.004	71.152	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	ILE	0	-0.063	-0.034	72.384	0.000	0.000	0.000	0.000	0.000	0.000
266	A	284	GLN	0	0.005	0.011	69.547	0.001	0.001	0.000	0.000	0.000	0.000
267	A	285	PRO	0	-0.003	-0.011	69.848	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	GLN	0	0.042	0.033	65.473	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	ASN	0	-0.057	-0.036	64.240	0.003	0.003	0.000	0.000	0.000	0.000
270	A	288	PHE	0	-0.039	-0.010	60.817	0.001	0.001	0.000	0.000	0.000	0.000
271	A	289	MET	0	0.028	0.001	61.896	0.001	0.001	0.000	0.000	0.000	0.000
272	A	290	PRO	0	-0.018	0.005	58.776	0.000	0.000	0.000	0.000	0.000	0.000
273	A	291	GLY	0	0.067	0.011	58.427	0.002	0.002	0.000	0.000	0.000	0.000
274	A	292	PRO	0	-0.068	-0.023	56.064	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	293	LEU	0	-0.005	0.034	56.919	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.029	0.025	57.573	0.002	0.002	0.000	0.000	0.000	0.000
277	A	295	ASN	0	-0.077	-0.029	57.111	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	296	SER	0	0.072	0.006	57.553	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.050	0.020	58.654	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	SER	0	-0.001	-0.011	59.465	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	299	THR	0	0.044	0.016	57.201	0.002	0.002	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.905	0.967	60.020	0.070	0.070	0.000	0.000	0.000	0.000
283	A	314	THR	0	-0.002	-0.025	55.723	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	GLY	0	0.003	-0.003	56.604	0.001	0.001	0.000	0.000	0.000	0.000
285	A	316	LEU	0	0.013	0.008	53.507	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	SER	0	-0.001	-0.007	55.897	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	THR	0	-0.079	-0.037	55.055	0.000	0.000	0.000	0.000	0.000	0.000
288	A	319	GLY	0	0.056	0.028	56.338	0.002	0.002	0.000	0.000	0.000	0.000
289	A	320	THR	0	-0.061	-0.051	57.035	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	321	SER	0	0.003	-0.004	58.678	0.002	0.002	0.000	0.000	0.000	0.000
291	A	322	GLN	0	0.030	0.005	61.159	0.001	0.001	0.000	0.000	0.000	0.000
292	A	323	ASN	0	0.019	0.021	62.240	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	THR	0	0.005	0.002	60.216	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	325	ARG	1	0.899	0.962	57.332	0.050	0.050	0.000	0.000	0.000	0.000
295	A	326	ILE	0	-0.025	-0.014	56.496	0.000	0.000	0.000	0.000	0.000	0.000
296	A	327	SER	0	0.105	0.053	51.320	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	328	LEU	0	0.006	0.036	50.069	0.003	0.003	0.000	0.000	0.000	0.000
298	A	329	ARG	1	0.929	0.963	49.394	0.072	0.072	0.000	0.000	0.000	0.000
299	A	330	PRO	0	0.004	0.021	46.264	0.003	0.003	0.000	0.000	0.000	0.000
300	A	331	GLY	0	0.053	0.015	49.564	0.000	0.000	0.000	0.000	0.000	0.000
301	A	332	PRO	0	0.016	0.015	50.178	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	333	VAL	0	0.007	0.008	46.481	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	334	SER	0	-0.052	-0.034	49.683	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	335	GLN	0	0.081	0.060	52.885	0.004	0.004	0.000	0.000	0.000	0.000
305	A	336	PRO	0	0.040	0.029	51.426	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	337	TYR	0	0.012	-0.033	45.960	0.001	0.001	0.000	0.000	0.000	0.000
307	A	338	HIS	0	0.029	0.022	50.553	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	339	HIS	0	0.037	0.024	53.095	0.004	0.004	0.000	0.000	0.000	0.000
309	A	340	TRP	0	0.046	0.029	53.839	0.006	0.006	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.905	-0.957	57.173	-0.073	-0.073	0.000	0.000	0.000	0.000
311	A	342	THR	0	0.016	-0.023	60.289	0.002	0.002	0.000	0.000	0.000	0.000
312	A	343	ASP	-1	-0.862	-0.877	59.219	-0.083	-0.083	0.000	0.000	0.000	0.000
313	A	344	LYS	1	0.806	0.879	58.913	0.073	0.073	0.000	0.000	0.000	0.000
314	A	345	TYR	0	-0.009	-0.044	51.849	0.005	0.005	0.000	0.000	0.000	0.000
315	A	346	VAL	0	-0.056	-0.009	56.333	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	THR	0	0.034	-0.021	52.991	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	348	GLY	0	-0.021	-0.009	55.465	0.000	0.000	0.000	0.000	0.000	0.000
318	A	349	ILE	0	-0.001	0.034	56.474	0.001	0.001	0.000	0.000	0.000	0.000
319	A	350	ASN	0	0.004	-0.010	53.601	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	351	ALA	0	0.016	0.011	51.194	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	352	ILE	0	0.010	-0.004	44.687	0.002	0.002	0.000	0.000	0.000	0.000
322	A	353	SER	0	-0.047	-0.006	46.591	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	354	HIS	0	-0.004	0.003	39.821	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	GLY	0	0.062	0.027	41.702	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	356	GLN	0	-0.006	0.005	42.665	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	357	THR	0	-0.014	-0.019	44.320	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	358	THR	0	0.038	0.040	43.699	0.003	0.003	0.000	0.000	0.000	0.000
328	A	359	TYR	0	0.019	0.001	43.500	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	360	GLY	0	-0.048	-0.035	40.756	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.075	-0.042	41.485	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	362	ALA	0	0.039	0.017	41.384	0.004	0.004	0.000	0.000	0.000	0.000
332	A	363	GLU	-1	-0.880	-0.938	43.502	-0.144	-0.144	0.000	0.000	0.000	0.000
333	A	364	ASP	-1	-0.942	-0.980	47.196	-0.134	-0.134	0.000	0.000	0.000	0.000
334	A	365	LYS	1	0.820	0.901	48.219	0.112	0.112	0.000	0.000	0.000	0.000
335	A	366	GLU	-1	-0.811	-0.914	48.515	-0.135	-0.135	0.000	0.000	0.000	0.000
336	A	367	TYR	0	-0.075	-0.019	50.939	0.004	0.004	0.000	0.000	0.000	0.000
337	A	368	GLN	0	-0.020	-0.045	51.494	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	369	GLN	0	-0.010	0.017	48.022	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	370	GLY	0	0.082	0.039	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	371	VAL	0	-0.018	-0.010	45.678	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	372	GLY	0	-0.038	-0.031	45.843	0.001	0.001	0.000	0.000	0.000	0.000
342	A	373	ARG	1	0.966	0.999	45.942	0.113	0.113	0.000	0.000	0.000	0.000
343	A	374	PHE	0	0.000	-0.033	48.401	0.007	0.007	0.000	0.000	0.000	0.000
344	A	375	PRO	0	-0.069	-0.009	50.027	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	ASN	0	0.030	0.015	50.502	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	377	GLU	-1	-0.860	-0.970	50.379	-0.088	-0.088	0.000	0.000	0.000	0.000
347	A	378	LYS	1	0.845	0.952	54.334	0.085	0.085	0.000	0.000	0.000	0.000
348	A	379	GLU	-1	-0.824	-0.916	54.841	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	380	GLN	0	-0.059	-0.007	55.515	0.007	0.007	0.000	0.000	0.000	0.000
350	A	381	LEU	0	-0.011	-0.001	58.457	0.002	0.002	0.000	0.000	0.000	0.000
351	A	382	LYS	1	0.817	0.896	55.269	0.067	0.067	0.000	0.000	0.000	0.000
352	A	383	GLN	0	0.022	0.036	56.127	0.000	0.000	0.000	0.000	0.000	0.000
353	A	384	LEU	0	0.029	0.014	58.789	0.003	0.003	0.000	0.000	0.000	0.000
354	A	385	GLN	0	-0.019	-0.022	60.981	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	386	GLY	0	-0.007	0.005	64.087	0.001	0.001	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.001	-0.015	64.158	0.000	0.000	0.000	0.000	0.000	0.000
357	A	388	ASN	0	-0.017	-0.003	68.021	0.000	0.000	0.000	0.000	0.000	0.000
358	A	389	MET	0	-0.052	-0.017	69.287	0.000	0.000	0.000	0.000	0.000	0.000
359	A	390	HIS	0	0.008	-0.010	72.406	0.001	0.001	0.000	0.000	0.000	0.000
360	A	391	THR	0	0.035	0.006	75.982	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	TYR	0	0.104	0.063	77.334	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	PHE	0	-0.030	-0.012	79.082	0.001	0.001	0.000	0.000	0.000	0.000
363	A	394	PRO	0	-0.117	0.001	81.542	0.000	0.000	0.000	0.000	0.000	0.000
364	A	395	ASN	0	0.011	-0.010	84.154	0.002	0.002	0.000	0.000	0.000	0.000
365	A	396	LYS	1	0.946	0.967	86.020	0.025	0.025	0.000	0.000	0.000	0.000
366	A	397	GLY	0	0.056	0.032	81.683	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	398	THR	0	-0.022	-0.008	81.415	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	399	GLN	0	0.001	-0.026	80.471	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	400	GLN	0	-0.027	-0.012	75.850	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	401	TYR	0	0.072	0.039	72.878	0.001	0.001	0.000	0.000	0.000	0.000
371	A	402	THR	0	-0.049	-0.037	69.218	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	403	ASP	-1	-0.882	-0.938	67.097	-0.045	-0.045	0.000	0.000	0.000	0.000
373	A	404	GLN	0	0.001	-0.003	63.760	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	ILE	0	-0.028	-0.022	62.534	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	406	GLU	-1	-0.879	-0.925	62.513	-0.047	-0.047	0.000	0.000	0.000	0.000
376	A	407	ARG	1	0.905	0.956	60.728	0.054	0.054	0.000	0.000	0.000	0.000
377	A	408	PRO	0	0.013	0.013	61.619	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	409	LEU	0	-0.045	-0.035	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	410	MET	0	-0.002	0.020	60.831	0.002	0.002	0.000	0.000	0.000	0.000
380	A	411	VAL	0	-0.004	-0.022	61.641	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	412	GLY	0	0.040	0.024	60.819	0.001	0.001	0.000	0.000	0.000	0.000
382	A	413	SER	0	-0.055	-0.043	57.472	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	414	VAL	0	0.083	0.051	56.099	0.000	0.000	0.000	0.000	0.000	0.000
384	A	415	TRP	0	-0.041	-0.026	51.246	0.002	0.002	0.000	0.000	0.000	0.000
385	A	416	ASN	0	0.027	-0.001	49.563	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	417	ARG	1	0.840	0.923	44.978	0.091	0.091	0.000	0.000	0.000	0.000
387	A	418	ARG	1	0.814	0.888	46.751	0.093	0.093	0.000	0.000	0.000	0.000
388	A	419	ALA	0	-0.077	-0.032	44.974	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	420	LEU	0	0.021	-0.005	38.416	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	421	HIS	0	0.007	-0.032	39.870	0.007	0.007	0.000	0.000	0.000	0.000
391	A	422	TYR	0	-0.049	-0.008	30.589	0.003	0.003	0.000	0.000	0.000	0.000
392	A	423	GLU	-1	-0.821	-0.913	35.252	-0.207	-0.207	0.000	0.000	0.000	0.000
393	A	424	SER	0	0.046	-0.019	36.396	0.013	0.013	0.000	0.000	0.000	0.000
394	A	425	GLN	0	-0.028	0.007	36.053	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	426	LEU	0	0.015	0.036	31.550	0.007	0.007	0.000	0.000	0.000	0.000
396	A	427	TRP	0	0.039	-0.057	30.263	0.015	0.015	0.000	0.000	0.000	0.000
397	A	428	SER	0	-0.057	0.008	35.946	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	429	LYS	1	0.833	0.912	37.282	0.065	0.065	0.000	0.000	0.000	0.000
399	A	430	ILE	0	-0.009	0.039	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	431	PRO	0	0.018	-0.007	41.774	0.001	0.001	0.000	0.000	0.000	0.000
401	A	432	ASN	0	0.024	0.012	41.106	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	433	LEU	0	-0.013	-0.013	44.828	0.003	0.003	0.000	0.000	0.000	0.000
403	A	434	ASP	-1	-0.870	-0.937	48.448	-0.022	-0.022	0.000	0.000	0.000	0.000
404	A	435	ASP	-1	-0.916	-0.959	50.477	-0.028	-0.028	0.000	0.000	0.000	0.000
405	A	436	SER	0	-0.020	-0.008	48.220	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	437	PHE	0	-0.010	-0.006	49.386	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	438	LYS	1	0.876	0.945	48.901	0.049	0.049	0.000	0.000	0.000	0.000
408	A	439	THR	0	0.036	0.023	45.054	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	440	GLN	0	-0.020	-0.015	43.655	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	441	PHE	0	0.004	-0.003	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	442	ALA	0	0.004	0.022	40.443	0.005	0.005	0.000	0.000	0.000	0.000
412	A	443	ALA	0	0.015	0.020	42.583	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	444	LEU	0	0.007	-0.025	41.170	0.002	0.002	0.000	0.000	0.000	0.000
414	A	445	GLY	0	0.017	0.008	42.298	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	446	GLY	0	0.022	0.032	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	447	TRP	0	-0.036	-0.042	36.548	0.006	0.006	0.000	0.000	0.000	0.000
417	A	448	GLY	0	-0.002	0.023	38.682	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	449	LEU	0	0.002	-0.037	35.043	0.003	0.003	0.000	0.000	0.000	0.000
419	A	450	HIS	0	-0.010	0.008	38.003	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	451	GLN	0	-0.026	-0.004	35.177	0.009	0.009	0.000	0.000	0.000	0.000
421	A	452	PRO	0	0.019	0.016	33.493	0.001	0.001	0.000	0.000	0.000	0.000
422	A	453	PRO	0	0.021	-0.002	28.331	0.009	0.009	0.000	0.000	0.000	0.000
423	A	454	PRO	0	-0.031	0.029	28.569	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	455	GLN	0	-0.064	-0.035	28.296	-0.022	-0.022	0.000	0.000	0.000	0.000
425	A	456	ILE	0	0.014	-0.003	23.032	0.011	0.011	0.000	0.000	0.000	0.000
426	A	457	PHE	0	0.009	-0.005	25.850	-0.026	-0.026	0.000	0.000	0.000	0.000
427	A	458	LEU	0	0.008	-0.017	21.697	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	459	LYS	1	0.904	0.973	24.731	0.061	0.061	0.000	0.000	0.000	0.000
429	A	460	ILE	0	0.022	0.023	22.406	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	461	LEU	0	-0.041	-0.026	23.982	0.024	0.024	0.000	0.000	0.000	0.000
431	A	462	PRO	0	-0.013	-0.032	25.681	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	463	GLN	0	0.057	0.052	23.698	0.016	0.016	0.000	0.000	0.000	0.000
433	A	464	SER	0	-0.025	-0.026	27.415	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	465	GLY	0	0.045	0.011	30.114	0.001	0.001	0.000	0.000	0.000	0.000
435	A	466	PRO	0	-0.064	-0.039	32.541	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	467	ILE	0	0.029	0.022	33.033	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	468	GLY	0	0.033	0.019	36.115	0.005	0.005	0.000	0.000	0.000	0.000
438	A	469	GLY	0	-0.009	0.001	38.585	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	470	ILE	0	-0.021	-0.021	37.555	0.003	0.003	0.000	0.000	0.000	0.000
440	A	471	LYS	1	0.949	0.970	40.139	0.048	0.048	0.000	0.000	0.000	0.000
441	A	472	SER	0	0.006	0.016	41.097	0.003	0.003	0.000	0.000	0.000	0.000
442	A	473	MET	0	0.011	-0.002	39.760	0.000	0.000	0.000	0.000	0.000	0.000
443	A	474	GLY	0	0.078	0.038	38.966	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	475	ILE	0	-0.047	-0.006	36.671	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	476	THR	0	-0.014	-0.012	34.867	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	477	THR	0	-0.016	-0.016	29.927	0.013	0.013	0.000	0.000	0.000	0.000
447	A	478	LEU	0	0.044	0.062	28.088	-0.017	-0.017	0.000	0.000	0.000	0.000
448	A	479	VAL	0	0.005	0.008	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	480	GLN	0	-0.036	-0.007	23.591	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	481	TYR	0	-0.019	-0.001	23.694	0.006	0.006	0.000	0.000	0.000	0.000
451	A	482	ALA	0	0.021	0.002	19.181	-0.023	-0.023	0.000	0.000	0.000	0.000
452	A	483	VAL	0	-0.028	-0.017	18.631	0.032	0.032	0.000	0.000	0.000	0.000
453	A	484	GLY	0	0.052	0.030	16.842	-0.072	-0.072	0.000	0.000	0.000	0.000
454	A	485	ILE	0	-0.016	0.005	14.207	0.033	0.033	0.000	0.000	0.000	0.000
455	A	486	MET	0	-0.068	-0.012	16.539	-0.027	-0.027	0.000	0.000	0.000	0.000
456	A	487	THR	0	0.081	0.019	16.908	-0.064	-0.064	0.000	0.000	0.000	0.000
457	A	488	VAL	0	-0.042	-0.001	19.112	0.045	0.045	0.000	0.000	0.000	0.000
458	A	489	THR	0	0.018	-0.002	20.474	-0.049	-0.049	0.000	0.000	0.000	0.000
459	A	490	MET	0	-0.066	-0.009	22.921	0.046	0.046	0.000	0.000	0.000	0.000
460	A	491	THR	0	0.049	0.013	25.695	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	492	PHE	0	0.032	0.005	28.339	0.021	0.021	0.000	0.000	0.000	0.000
462	A	493	LYS	1	0.916	0.966	32.037	0.087	0.087	0.000	0.000	0.000	0.000
463	A	494	LEU	0	-0.034	-0.011	33.436	0.005	0.005	0.000	0.000	0.000	0.000
464	A	495	GLY	0	0.003	0.002	36.255	0.008	0.008	0.000	0.000	0.000	0.000
465	A	496	PRO	0	0.026	0.014	39.132	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	497	ARG	1	0.894	0.954	41.348	0.125	0.125	0.000	0.000	0.000	0.000
467	A	498	LYS	1	0.807	0.906	43.685	0.094	0.094	0.000	0.000	0.000	0.000
468	A	499	ALA	0	0.025	0.027	47.308	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	500	THR	0	-0.048	-0.039	49.777	0.002	0.002	0.000	0.000	0.000	0.000
470	A	501	GLY	0	0.041	0.031	52.605	0.000	0.000	0.000	0.000	0.000	0.000
471	A	502	ARG	1	0.848	0.921	52.426	0.086	0.086	0.000	0.000	0.000	0.000
472	A	503	TRP	0	0.043	0.037	53.974	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	504	ASN	0	0.016	-0.013	54.954	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	505	PRO	0	0.070	0.010	50.629	0.000	0.000	0.000	0.000	0.000	0.000
475	A	506	GLN	0	-0.063	-0.015	48.539	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	507	PRO	0	0.012	-0.006	48.258	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	508	GLY	0	0.013	0.018	45.908	0.001	0.001	0.000	0.000	0.000	0.000
478	A	509	VAL	0	-0.040	-0.017	40.668	0.002	0.002	0.000	0.000	0.000	0.000
479	A	510	TYR	0	0.002	-0.007	40.337	0.003	0.003	0.000	0.000	0.000	0.000
480	A	511	PRO	0	0.034	0.035	39.250	0.008	0.008	0.000	0.000	0.000	0.000
481	A	512	PRO	0	-0.014	-0.005	42.347	0.000	0.000	0.000	0.000	0.000	0.000
482	A	513	HIS	0	-0.010	-0.009	44.135	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	514	ALA	0	0.042	0.028	46.249	0.009	0.009	0.000	0.000	0.000	0.000
484	A	515	ALA	0	0.020	-0.014	48.574	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	516	GLY	0	-0.043	-0.001	48.061	0.001	0.001	0.000	0.000	0.000	0.000
486	A	517	HIS	1	0.817	0.916	44.271	0.172	0.172	0.000	0.000	0.000	0.000
487	A	518	LEU	0	-0.016	-0.022	42.010	0.003	0.003	0.000	0.000	0.000	0.000
488	A	519	PRO	0	0.023	0.023	39.797	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	520	TYR	0	-0.072	-0.043	35.105	0.004	0.004	0.000	0.000	0.000	0.000
490	A	521	VAL	0	0.007	0.002	35.668	-0.012	-0.012	0.000	0.000	0.000	0.000
491	A	522	LEU	0	-0.017	-0.014	33.467	0.001	0.001	0.000	0.000	0.000	0.000
492	A	523	TYR	0	-0.016	0.002	37.382	0.004	0.004	0.000	0.000	0.000	0.000
493	A	524	ASP	-1	-0.801	-0.888	40.383	-0.242	-0.242	0.000	0.000	0.000	0.000
494	A	525	PRO	0	0.037	0.011	40.216	0.011	0.011	0.000	0.000	0.000	0.000
495	A	526	THR	0	-0.035	-0.009	42.678	0.012	0.012	0.000	0.000	0.000	0.000
496	A	527	ALA	0	-0.115	-0.025	45.069	0.008	0.008	0.000	0.000	0.000	0.000
497	A	528	THR	0	-0.042	-0.059	45.858	0.001	0.001	0.000	0.000	0.000	0.000
498	A	529	ASP	-1	-0.887	-0.923	46.846	-0.152	-0.152	0.000	0.000	0.000	0.000
499	A	530	ALA	0	0.009	0.004	48.720	0.004	0.004	0.000	0.000	0.000	0.000
500	A	531	LYS	1	0.858	0.913	51.799	0.128	0.128	0.000	0.000	0.000	0.000
501	A	532	GLN	0	-0.028	0.005	50.467	0.004	0.004	0.000	0.000	0.000	0.000
502	A	533	HIS	0	-0.034	-0.037	47.765	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	534	HIS	0	0.037	0.020	42.113	0.002	0.002	0.000	0.000	0.000	0.000
504	A	535	ARG	1	0.892	0.955	40.686	0.201	0.201	0.000	0.000	0.000	0.000
505	A	536	HIS	0	0.003	0.002	39.588	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	537	GLY	0	0.041	0.030	37.090	-0.009	-0.009	0.000	0.000	0.000	0.000
507	A	538	TYR	0	-0.012	-0.010	32.710	-0.010	-0.010	0.000	0.000	0.000	0.000
508	A	539	GLU	-1	-0.802	-0.898	36.681	-0.194	-0.194	0.000	0.000	0.000	0.000
509	A	540	LYS	1	0.864	0.936	37.679	0.202	0.202	0.000	0.000	0.000	0.000
510	A	541	PRO	0	0.003	0.002	39.425	0.002	0.002	0.000	0.000	0.000	0.000
511	A	542	GLU	-1	-0.814	-0.904	42.407	-0.167	-0.167	0.000	0.000	0.000	0.000
512	A	543	GLU	-1	-0.884	-0.907	45.284	-0.127	-0.127	0.000	0.000	0.000	0.000
513	A	544	LEU	0	-0.022	-0.017	40.777	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	545	TRP	0	-0.016	0.006	37.887	0.008	0.008	0.000	0.000	0.000	0.000
515	A	546	THR	0	0.046	0.012	41.508	0.003	0.003	0.000	0.000	0.000	0.000
516	A	547	ALA	0	0.006	0.065	41.999	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	548	LYS	1	0.806	0.891	43.110	0.100	0.100	0.000	0.000	0.000	0.000
518	A	549	SER	0	-0.005	0.013	44.127	0.004	0.004	0.000	0.000	0.000	0.000
519	A	550	ARG	1	0.897	0.960	43.200	0.133	0.133	0.000	0.000	0.000	0.000
520	A	551	VAL	0	-0.001	-0.005	46.969	0.003	0.003	0.000	0.000	0.000	0.000
521	A	552	HIS	0	0.015	0.023	48.741	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	553	PRO	0	-0.009	-0.009	51.605	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	554	LEU	0	0.036	0.026	53.473	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ASN)