FMO DATABASE

FMODB ID: RY868

Calculation Name: 2O61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O61

Chain ID: A

ChEMBL ID:

UniProt ID: Q14653

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	501
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8211504.296401
FMO2-HF: Nuclear repulsion	8011416.145314
FMO2-HF: Total energy	-200088.151087
FMO2-MP2: Total energy	-200673.500548

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:GLY)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.24	2.606	1.809	-2.809	-2.847	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.003

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	0.019	0.011	3.781	0.135	1.818	-0.028	-0.897	-0.759	-0.002
4	A	22	GLU	-1	-0.864	-0.926	7.135	-0.691	-0.691	0.000	0.000	0.000	0.000
5	A	23	ILE	0	-0.040	-0.011	9.907	0.145	0.145	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.019	-0.025	11.533	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.810	-0.882	15.173	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	26	GLN	0	0.092	0.043	17.626	0.018	0.018	0.000	0.000	0.000	0.000
9	A	27	PRO	0	-0.011	0.002	19.680	0.023	0.023	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.969	0.978	22.449	0.062	0.062	0.000	0.000	0.000	0.000
11	A	29	GLN	0	0.027	0.002	25.175	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.941	0.983	27.205	0.091	0.091	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.115	0.058	30.814	0.000	0.000	0.000	0.000	0.000	0.000
14	A	32	MET	0	-0.055	-0.014	28.620	0.004	0.004	0.000	0.000	0.000	0.000
15	A	33	ARG	1	0.865	0.950	32.126	0.027	0.027	0.000	0.000	0.000	0.000
16	A	34	PHE	0	0.031	0.014	29.219	0.004	0.004	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.872	0.926	32.954	0.025	0.025	0.000	0.000	0.000	0.000
18	A	36	TYR	0	0.046	0.029	34.343	0.000	0.000	0.000	0.000	0.000	0.000
19	A	37	LYS	1	1.043	1.018	36.090	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	38	CYS	0	-0.087	-0.047	37.198	0.001	0.001	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.737	-0.859	38.153	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	40	GLY	0	0.007	0.008	36.463	0.002	0.002	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.916	0.967	36.563	0.002	0.002	0.000	0.000	0.000	0.000
24	A	42	SER	0	0.026	0.027	34.880	0.000	0.000	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.010	-0.024	33.693	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	44	GLY	0	-0.012	-0.004	31.730	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	45	SER	0	-0.024	-0.011	26.195	0.001	0.001	0.000	0.000	0.000	0.000
28	A	46	ILE	0	0.013	-0.011	23.318	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	47	PRO	0	-0.006	0.002	24.708	0.001	0.001	0.000	0.000	0.000	0.000
30	A	48	GLY	0	0.010	0.023	22.974	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	49	GLU	-1	-0.920	-0.986	21.179	-0.171	-0.171	0.000	0.000	0.000	0.000
32	A	50	ARG	1	0.901	0.952	20.413	0.115	0.115	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.047	-0.008	25.847	0.012	0.012	0.000	0.000	0.000	0.000
34	A	52	THR	0	0.000	0.003	28.039	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	53	ASP	-1	-0.907	-0.962	31.721	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.053	-0.031	34.300	0.003	0.003	0.000	0.000	0.000	0.000
37	A	55	THR	0	-0.011	-0.005	28.239	0.006	0.006	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.873	0.955	27.207	0.023	0.023	0.000	0.000	0.000	0.000
39	A	57	THR	0	-0.061	-0.041	23.155	0.007	0.007	0.000	0.000	0.000	0.000
40	A	58	HIS	0	0.035	-0.010	21.608	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	PRO	0	0.040	0.035	18.949	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	60	THR	0	-0.043	-0.036	14.876	0.036	0.036	0.000	0.000	0.000	0.000
43	A	61	ILE	0	-0.007	0.022	10.199	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.946	0.973	8.694	0.281	0.281	0.000	0.000	0.000	0.000
45	A	63	ILE	0	-0.010	-0.013	4.359	-0.306	-0.287	-0.001	-0.008	-0.010	0.000
46	A	64	ASN	0	-0.055	-0.025	4.582	0.662	0.756	-0.001	-0.025	-0.068	0.000
47	A	65	GLY	0	0.023	0.000	2.623	-1.161	-0.004	1.801	-1.571	-1.387	-0.013
48	A	66	TYR	0	-0.013	-0.047	3.507	0.632	1.184	0.031	-0.211	-0.373	-0.002
49	A	67	THR	0	-0.049	-0.019	5.225	-0.493	-0.510	-0.001	-0.003	0.021	0.000
50	A	68	GLY	0	0.089	0.056	8.817	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	69	PRO	0	-0.009	0.006	11.011	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	70	GLY	0	0.045	0.013	10.669	0.219	0.219	0.000	0.000	0.000	0.000
53	A	71	THR	0	0.004	0.001	11.389	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.033	-0.021	11.233	0.026	0.026	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.938	0.988	13.581	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.046	-0.011	15.369	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	75	SER	0	0.024	0.010	17.593	0.012	0.012	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.019	0.001	20.156	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	77	VAL	0	-0.015	0.002	20.102	0.007	0.007	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.016	-0.024	23.083	0.002	0.002	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.930	0.984	23.773	0.109	0.109	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.832	-0.934	24.319	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	81	PRO	0	-0.020	-0.032	23.031	0.003	0.003	0.000	0.000	0.000	0.000
64	A	82	PRO	0	0.113	0.088	22.759	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	83	HIS	1	0.858	0.926	20.086	0.215	0.215	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.829	0.942	21.792	0.083	0.083	0.000	0.000	0.000	0.000
67	A	85	PRO	0	0.039	0.032	22.946	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	86	HIS	0	-0.056	-0.016	24.608	0.009	0.009	0.000	0.000	0.000	0.000
69	A	87	PRO	0	0.028	0.005	27.057	0.008	0.008	0.000	0.000	0.000	0.000
70	A	88	HIS	0	-0.062	-0.026	28.708	0.011	0.011	0.000	0.000	0.000	0.000
71	A	89	GLU	-1	-0.919	-0.957	27.030	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.035	-0.006	21.770	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.052	-0.029	25.839	0.009	0.009	0.000	0.000	0.000	0.000
74	A	92	GLY	0	0.061	0.018	26.959	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	93	LYS	1	0.929	0.945	23.692	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.869	-0.936	21.888	0.092	0.092	0.000	0.000	0.000	0.000
77	A	95	CYS	0	-0.090	-0.012	22.809	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	96	ARG	1	0.895	0.950	21.835	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	97	ASP	-1	-0.915	-0.961	25.648	0.039	0.039	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.034	0.011	26.779	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	99	PHE	0	-0.073	-0.041	20.789	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	100	TYR	0	0.043	0.008	17.270	0.009	0.009	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.859	-0.948	17.447	0.137	0.137	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.021	0.035	17.237	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.873	-0.933	15.939	0.342	0.342	0.000	0.000	0.000	0.000
86	A	104	LEU	0	-0.067	-0.011	9.447	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	105	CYS	0	-0.060	-0.025	13.856	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.008	-0.016	13.201	0.035	0.035	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.846	-0.923	13.306	0.353	0.353	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.941	0.971	13.411	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	109	CYS	0	0.007	0.012	8.380	0.008	0.008	0.000	0.000	0.000	0.000
92	A	110	ILE	0	-0.029	-0.014	9.647	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	111	HIS	0	-0.020	-0.016	9.939	0.005	0.005	0.000	0.000	0.000	0.000
94	A	112	SER	0	0.013	0.013	14.073	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	113	PHE	0	0.037	0.012	13.915	0.020	0.020	0.000	0.000	0.000	0.000
96	A	114	GLN	0	0.020	0.000	19.590	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.065	-0.033	23.083	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	116	LEU	0	0.065	0.044	19.755	0.004	0.004	0.000	0.000	0.000	0.000
99	A	117	GLY	0	0.078	0.048	24.393	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	118	ILE	0	0.012	0.012	25.874	0.002	0.002	0.000	0.000	0.000	0.000
101	A	119	GLN	0	-0.017	-0.017	28.479	0.003	0.003	0.000	0.000	0.000	0.000
102	A	120	CYS	0	-0.027	-0.020	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.023	0.013	33.186	0.005	0.005	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.935	0.953	35.126	0.009	0.009	0.000	0.000	0.000	0.000
105	A	123	LYS	1	1.011	0.987	38.269	0.038	0.038	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.904	0.949	39.656	0.017	0.017	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.849	-0.914	38.409	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.020	-0.008	33.936	0.001	0.001	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.914	-0.967	35.014	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.063	0.032	35.317	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.015	-0.002	32.478	0.003	0.003	0.000	0.000	0.000	0.000
112	A	130	ILE	0	0.012	0.000	29.400	0.001	0.001	0.000	0.000	0.000	0.000
113	A	131	SER	0	-0.008	0.002	30.477	0.001	0.001	0.000	0.000	0.000	0.000
114	A	132	GLN	0	0.060	0.039	29.880	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.798	0.893	25.799	0.026	0.026	0.000	0.000	0.000	0.000
116	A	134	ILE	0	0.000	0.001	26.447	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	GLN	0	-0.049	-0.022	27.603	0.007	0.007	0.000	0.000	0.000	0.000
118	A	136	THR	0	-0.022	0.000	26.202	0.007	0.007	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.033	-0.011	22.253	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	ASN	0	-0.005	0.015	21.612	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	139	ASN	0	0.017	-0.035	21.063	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	140	PRO	0	-0.018	-0.005	16.713	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	PHE	0	-0.012	-0.020	15.725	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	142	GLN	0	-0.014	0.004	18.343	0.007	0.007	0.000	0.000	0.000	0.000
125	A	143	VAL	0	-0.024	-0.008	20.830	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	144	PRO	0	0.020	0.021	23.428	0.014	0.014	0.000	0.000	0.000	0.000
127	A	145	ILE	0	0.021	-0.018	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	146	GLU	-1	-0.946	-0.952	29.359	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	147	GLU	-1	-0.794	-0.920	27.300	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	148	GLN	0	-0.090	-0.046	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	149	ARG	1	0.925	0.959	28.911	0.040	0.040	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.066	0.034	32.578	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	151	ASP	-1	-0.963	-0.972	33.479	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	152	TYR	0	-0.029	-0.039	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	153	ASP	-1	-0.833	-0.908	30.805	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	154	LEU	0	-0.072	-0.047	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	155	ASN	0	0.023	0.018	32.926	0.008	0.008	0.000	0.000	0.000	0.000
138	A	156	ALA	0	0.026	0.006	28.451	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.033	-0.001	24.950	0.003	0.003	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.890	0.952	20.607	0.204	0.204	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.024	0.014	18.676	0.015	0.015	0.000	0.000	0.000	0.000
142	A	160	CYS	0	-0.032	-0.010	16.467	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.005	0.000	12.337	0.052	0.052	0.000	0.000	0.000	0.000
144	A	162	GLN	0	0.038	-0.006	12.001	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	163	VAL	0	0.038	0.025	7.624	0.069	0.069	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.053	-0.036	9.221	0.009	0.009	0.000	0.000	0.000	0.000
147	A	165	VAL	0	0.004	0.025	4.781	-0.325	-0.267	-0.001	-0.004	-0.053	0.000
148	A	166	ARG	1	0.901	0.938	7.665	-1.188	-1.188	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.898	-0.927	7.139	1.417	1.417	0.000	0.000	0.000	0.000
150	A	168	PRO	0	-0.005	-0.034	6.853	-0.186	-0.186	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.011	0.011	9.829	-0.177	-0.177	0.000	0.000	0.000	0.000
152	A	170	GLY	0	0.026	0.017	13.034	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	171	ARG	1	0.942	0.960	12.772	-0.389	-0.389	0.000	0.000	0.000	0.000
154	A	172	PRO	0	0.018	0.009	11.696	0.135	0.135	0.000	0.000	0.000	0.000
155	A	173	LEU	0	0.048	0.027	4.968	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	174	ARG	1	0.952	0.980	8.032	0.009	0.009	0.000	0.000	0.000	0.000
157	A	175	LEU	0	-0.012	0.021	3.765	-0.337	-0.037	0.009	-0.090	-0.218	0.000
158	A	176	PRO	0	-0.016	-0.021	5.671	0.059	0.059	0.000	0.000	0.000	0.000
159	A	177	PRO	0	-0.008	0.013	8.583	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.025	0.013	9.885	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	179	LEU	0	-0.060	-0.033	12.632	0.109	0.109	0.000	0.000	0.000	0.000
162	A	180	SER	0	0.015	0.022	16.213	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	181	HIS	0	-0.019	-0.004	18.211	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	182	PRO	0	-0.076	-0.049	21.415	0.007	0.007	0.000	0.000	0.000	0.000
165	A	183	ILE	0	0.008	0.004	22.646	0.004	0.004	0.000	0.000	0.000	0.000
166	A	184	PHE	0	-0.019	-0.030	26.349	0.003	0.003	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.817	-0.903	30.132	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	186	ASN	0	0.089	0.015	32.867	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.750	0.851	35.079	0.032	0.032	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.034	0.001	36.222	0.003	0.003	0.000	0.000	0.000	0.000
171	A	189	PRO	0	-0.030	-0.043	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	190	ASN	0	-0.038	-0.006	37.648	0.000	0.000	0.000	0.000	0.000	0.000
173	A	191	THR	0	0.032	0.014	33.031	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	192	ALA	0	-0.056	-0.010	34.507	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.929	-0.965	34.150	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	194	LEU	0	-0.064	-0.011	36.498	0.006	0.006	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.986	0.971	39.086	0.036	0.036	0.000	0.000	0.000	0.000
178	A	196	ILE	0	-0.010	0.013	41.586	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	CYS	0	-0.078	-0.042	44.819	0.000	0.000	0.000	0.000	0.000	0.000
180	A	198	ARG	1	0.965	0.971	47.095	0.026	0.026	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.013	0.013	49.627	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	ASN	0	-0.060	-0.008	52.307	0.002	0.002	0.000	0.000	0.000	0.000
183	A	201	ARG	1	0.947	0.975	55.321	0.029	0.029	0.000	0.000	0.000	0.000
184	A	202	ASN	0	0.015	0.013	52.069	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	SER	0	0.074	0.023	53.336	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	204	GLY	0	-0.065	-0.028	55.964	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	SER	0	0.109	0.066	57.727	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	206	CYS	0	-0.009	0.015	56.712	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	LEU	0	0.032	0.007	57.155	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	GLY	0	-0.033	-0.008	56.811	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.031	-0.025	57.148	0.001	0.001	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.885	-0.942	57.803	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.927	-0.977	57.358	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	212	ILE	0	-0.032	-0.010	52.804	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	PHE	0	-0.021	-0.020	55.057	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	214	LEU	0	0.042	0.011	47.271	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.025	-0.017	50.423	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	CYS	0	-0.024	-0.013	45.310	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.826	-0.901	42.127	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	218	LYS	1	0.828	0.885	42.914	0.035	0.035	0.000	0.000	0.000	0.000
201	A	219	VAL	0	0.065	0.058	42.779	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	220	GLN	0	0.003	-0.026	41.389	0.000	0.000	0.000	0.000	0.000	0.000
203	A	221	LYS	1	0.932	0.966	45.219	0.034	0.034	0.000	0.000	0.000	0.000
204	A	222	GLU	-1	-0.948	-0.988	45.458	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	223	ASP	-1	-0.824	-0.883	40.374	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	224	ILE	0	-0.036	-0.028	42.724	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	GLU	-1	-0.851	-0.901	43.151	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	226	VAL	0	0.009	0.008	44.560	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	227	TYR	0	-0.094	-0.101	39.599	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	PHE	0	0.029	0.000	44.252	0.001	0.001	0.000	0.000	0.000	0.000
211	A	229	THR	0	0.021	0.012	41.253	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.054	0.013	43.297	0.003	0.003	0.000	0.000	0.000	0.000
213	A	231	PRO	0	-0.024	-0.024	43.116	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	232	GLY	0	0.000	0.024	42.681	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	TRP	0	0.014	-0.008	43.646	0.002	0.002	0.000	0.000	0.000	0.000
216	A	234	GLU	-1	-0.869	-0.907	40.652	-0.074	-0.074	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.003	0.019	45.291	0.002	0.002	0.000	0.000	0.000	0.000
218	A	236	ARG	1	0.900	0.939	44.923	0.056	0.056	0.000	0.000	0.000	0.000
219	A	237	GLY	0	0.016	0.024	48.450	0.002	0.002	0.000	0.000	0.000	0.000
220	A	238	SER	0	-0.023	-0.007	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	239	PHE	0	0.012	-0.018	48.102	0.002	0.002	0.000	0.000	0.000	0.000
222	A	240	SER	0	0.011	0.019	52.719	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	GLN	0	0.059	0.001	50.067	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	242	ALA	0	-0.076	-0.041	52.769	0.000	0.000	0.000	0.000	0.000	0.000
225	A	243	ASP	-1	-0.762	-0.883	54.639	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	244	VAL	0	-0.037	-0.002	49.301	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	HIS	0	0.032	-0.004	52.488	0.000	0.000	0.000	0.000	0.000	0.000
228	A	246	ARG	1	0.869	0.902	52.334	0.024	0.024	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.018	-0.011	45.702	0.002	0.002	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.033	0.040	47.519	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	249	ALA	0	0.031	0.022	49.346	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	ILE	0	-0.012	0.017	47.407	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.001	0.019	51.933	0.000	0.000	0.000	0.000	0.000	0.000
234	A	252	PHE	0	-0.025	-0.011	51.058	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	253	ARG	1	0.839	0.934	54.685	0.033	0.033	0.000	0.000	0.000	0.000
236	A	254	THR	0	-0.004	0.004	53.511	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	PRO	0	0.015	0.032	50.351	0.001	0.001	0.000	0.000	0.000	0.000
238	A	256	PRO	0	0.065	0.017	53.553	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	TYR	0	-0.002	-0.010	49.951	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	ALA	0	-0.035	-0.022	50.497	0.001	0.001	0.000	0.000	0.000	0.000
241	A	259	ASP	-1	-0.858	-0.929	52.619	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	260	PRO	0	-0.044	-0.012	55.530	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	SER	0	-0.037	-0.036	58.569	0.002	0.002	0.000	0.000	0.000	0.000
244	A	262	LEU	0	-0.032	0.014	56.279	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	GLN	0	0.021	0.006	59.441	0.002	0.002	0.000	0.000	0.000	0.000
246	A	264	ALA	0	-0.030	-0.028	57.698	0.001	0.001	0.000	0.000	0.000	0.000
247	A	265	PRO	0	-0.008	0.001	55.898	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	266	VAL	0	-0.003	0.008	50.372	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.933	0.963	46.171	0.039	0.039	0.000	0.000	0.000	0.000
250	A	268	VAL	0	-0.022	0.004	47.050	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	269	SER	0	-0.002	-0.010	42.103	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	MET	0	-0.030	0.009	45.065	0.000	0.000	0.000	0.000	0.000	0.000
253	A	271	GLN	0	-0.004	-0.027	38.638	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	272	LEU	0	0.021	0.017	42.293	0.000	0.000	0.000	0.000	0.000	0.000
255	A	273	ARG	1	0.887	0.933	37.990	0.070	0.070	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.839	0.925	36.600	0.071	0.071	0.000	0.000	0.000	0.000
257	A	275	PRO	0	-0.081	-0.037	38.115	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	276	SER	0	-0.075	-0.069	37.576	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.849	-0.948	32.941	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	278	ARG	1	0.869	0.936	33.414	0.088	0.088	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.804	-0.861	33.761	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.002	-0.018	35.097	0.004	0.004	0.000	0.000	0.000	0.000
263	A	281	SER	0	0.018	0.017	36.359	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.904	-0.951	36.041	-0.064	-0.064	0.000	0.000	0.000	0.000
265	A	283	PRO	0	-0.052	-0.022	39.012	0.002	0.002	0.000	0.000	0.000	0.000
266	A	284	MET	0	-0.044	-0.018	41.993	0.003	0.003	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.932	-0.977	45.617	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	286	PHE	0	0.008	-0.012	47.714	0.002	0.002	0.000	0.000	0.000	0.000
269	A	287	GLN	0	-0.026	0.006	50.262	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	288	TYR	0	-0.020	-0.007	50.959	0.000	0.000	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.042	-0.035	55.271	0.000	0.000	0.000	0.000	0.000	0.000
272	A	290	PRO	0	0.014	-0.016	58.788	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.928	-0.949	61.494	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	1008	ALA	0	0.012	0.005	59.618	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1009	ALA	0	0.005	-0.002	61.260	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1010	PRO	0	0.025	0.017	58.518	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1011	ARG	1	0.922	0.975	56.961	0.029	0.029	0.000	0.000	0.000	0.000
278	A	1012	VAL	0	0.069	0.036	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1013	LEU	0	0.008	-0.020	54.461	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1014	PHE	0	0.026	0.009	58.828	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1015	GLY	0	0.042	0.022	58.475	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1016	GLU	-1	-0.944	-0.977	55.832	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	1017	TRP	0	0.013	0.004	58.713	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1018	LEU	0	-0.004	-0.004	62.164	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1019	LEU	0	0.006	0.001	58.029	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1020	GLY	0	0.024	0.022	62.309	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1021	GLU	-1	-0.838	-0.912	63.457	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	1022	ILE	0	-0.023	0.018	64.353	0.001	0.001	0.000	0.000	0.000	0.000
289	A	1023	SER	0	-0.061	-0.028	63.663	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1024	SER	0	-0.063	-0.058	66.280	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1025	GLY	0	0.032	0.024	68.661	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1026	CYS	0	-0.033	-0.006	71.550	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1027	TYR	0	-0.081	-0.079	70.246	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1028	GLU	-1	-0.874	-0.931	74.202	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	1029	GLY	0	0.013	0.008	75.553	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1030	LEU	0	-0.055	-0.039	68.844	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1031	GLN	0	0.016	0.009	69.960	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1032	TRP	0	0.003	-0.023	61.453	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1033	LEU	0	-0.063	-0.036	67.005	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1034	ASP	-1	-0.775	-0.902	63.216	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	1035	GLU	-1	-0.884	-0.939	63.994	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	1036	ALA	0	-0.050	-0.012	59.347	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1037	ARG	1	0.916	0.969	59.949	0.030	0.030	0.000	0.000	0.000	0.000
304	A	1038	THR	0	-0.035	-0.024	58.559	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1039	CYS	0	-0.011	-0.012	60.874	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1040	PHE	0	-0.019	-0.005	62.738	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1041	ARG	1	0.778	0.874	67.017	0.021	0.021	0.000	0.000	0.000	0.000
308	A	1042	VAL	0	-0.020	-0.015	68.545	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1043	PRO	0	0.047	0.035	71.415	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1044	TRP	0	-0.018	-0.045	70.062	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1045	LYS	1	0.917	0.973	76.023	0.016	0.016	0.000	0.000	0.000	0.000
312	A	1046	HIS	0	0.000	0.010	79.471	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1047	PHE	0	0.025	-0.027	77.326	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1048	ALA	0	-0.001	0.009	81.917	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1049	ARG	1	0.816	0.887	84.421	0.015	0.015	0.000	0.000	0.000	0.000
316	A	1050	LYS	1	1.011	0.984	86.661	0.011	0.011	0.000	0.000	0.000	0.000
317	A	1051	ASP	-1	-0.785	-0.845	87.150	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	1052	LEU	0	-0.096	-0.031	81.286	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1053	SER	0	0.028	-0.024	83.753	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1054	GLU	-1	-0.808	-0.894	79.971	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	1055	ALA	0	0.048	0.017	79.451	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1056	ASP	-1	-0.811	-0.858	78.384	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	1057	ALA	0	-0.058	-0.057	77.225	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1058	ARG	1	0.867	0.934	75.255	0.019	0.019	0.000	0.000	0.000	0.000
325	A	1059	ILE	0	0.067	0.031	69.064	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1060	PHE	0	-0.074	-0.032	71.328	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1061	LYS	1	0.903	0.947	72.509	0.017	0.017	0.000	0.000	0.000	0.000
328	A	1062	ALA	0	0.023	0.027	70.787	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1063	TRP	0	-0.005	-0.007	62.664	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1064	ALA	0	-0.052	-0.028	68.806	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1065	VAL	0	0.003	0.000	70.722	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1066	ALA	0	0.000	0.016	66.397	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1067	ARG	1	0.755	0.880	61.033	0.024	0.024	0.000	0.000	0.000	0.000
334	A	1068	GLY	0	0.025	0.019	67.156	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1069	ARG	1	0.877	0.949	66.607	0.020	0.020	0.000	0.000	0.000	0.000
336	A	1070	TRP	0	0.049	0.004	72.165	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1071	PRO	0	0.023	0.027	74.384	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1072	PRO	0	0.001	-0.003	74.028	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1073	SER	0	0.015	0.000	76.114	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1074	SER	0	0.008	-0.010	78.524	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1075	ARG	1	0.971	1.024	72.099	0.019	0.019	0.000	0.000	0.000	0.000
342	A	1076	GLY	0	0.055	0.016	79.245	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1077	GLY	0	-0.057	-0.038	82.084	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1078	GLY	0	0.080	-0.017	84.669	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1079	PRO	0	-0.098	-0.026	84.346	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1080	PRO	0	0.007	0.047	81.794	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1081	PRO	0	0.033	0.015	82.457	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1082	GLU	-1	-0.808	-0.909	84.340	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	1083	ALA	0	-0.035	0.000	84.435	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1084	GLU	-1	-0.837	-0.937	80.711	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	1085	THR	0	-0.035	-0.033	81.405	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1086	ALA	0	-0.033	-0.009	83.033	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1087	GLU	-1	-0.897	-0.953	77.961	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	1088	ARG	1	0.928	0.990	77.460	0.015	0.015	0.000	0.000	0.000	0.000
355	A	1089	ALA	0	0.029	0.014	77.057	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1090	GLY	0	0.030	0.007	74.930	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1091	TRP	0	0.048	0.015	73.130	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1092	LYS	1	0.870	0.961	72.240	0.017	0.017	0.000	0.000	0.000	0.000
359	A	1093	THR	0	-0.058	-0.048	71.556	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	1094	ASN	0	-0.013	-0.007	68.869	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	1095	PHE	0	0.050	0.036	67.410	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	1096	ARG	1	0.966	0.992	66.939	0.018	0.018	0.000	0.000	0.000	0.000
363	A	1097	CYS	0	-0.068	-0.046	65.956	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	1098	ALA	0	0.012	0.016	63.237	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	1099	LEU	0	0.030	0.033	61.974	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1100	ARG	1	0.978	0.975	61.582	0.022	0.022	0.000	0.000	0.000	0.000
367	A	1101	SER	0	-0.127	-0.071	59.563	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	1102	THR	0	0.029	0.015	57.574	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	1103	ARG	1	0.922	0.964	53.925	0.029	0.029	0.000	0.000	0.000	0.000
370	A	1104	ARG	1	0.925	0.977	54.364	0.035	0.035	0.000	0.000	0.000	0.000
371	A	1105	PHE	0	-0.001	-0.008	57.056	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1106	VAL	0	0.034	0.023	59.057	0.000	0.000	0.000	0.000	0.000	0.000
373	A	1107	MET	0	-0.040	-0.009	61.840	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1108	LEU	0	0.006	0.014	63.328	0.000	0.000	0.000	0.000	0.000	0.000
375	A	1109	ARG	1	0.985	0.977	66.607	0.024	0.024	0.000	0.000	0.000	0.000
376	A	1110	ASP	-1	-0.800	-0.875	70.382	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	1111	ASN	0	0.029	0.033	72.718	0.001	0.001	0.000	0.000	0.000	0.000
378	A	1112	SER	0	-0.115	-0.081	75.414	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1113	GLY	0	0.027	0.013	77.225	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1114	ASP	-1	-0.874	-0.954	79.010	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	1115	PRO	0	-0.042	-0.021	81.864	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1116	ALA	0	-0.048	-0.017	83.516	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1117	ASP	-1	-0.769	-0.849	78.162	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	1118	GLN	0	-0.016	-0.012	78.823	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1119	HIS	0	-0.043	-0.042	73.020	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	1120	LYS	1	0.874	0.957	70.455	0.020	0.020	0.000	0.000	0.000	0.000
387	A	1121	VAL	0	-0.002	-0.001	67.615	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1122	TYR	0	-0.036	-0.035	64.064	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1123	ALA	0	0.069	0.039	61.099	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1124	LEU	0	-0.022	-0.019	57.389	0.000	0.000	0.000	0.000	0.000	0.000
391	A	1125	SER	0	-0.045	-0.043	54.722	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1126	GLY	0	-0.013	0.006	53.407	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	1127	SER	0	-0.007	-0.009	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1128	LEU	0	0.057	0.019	55.883	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1129	SER	0	-0.044	-0.001	56.992	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1130	SER	0	0.019	0.001	59.301	0.000	0.000	0.000	0.000	0.000	0.000
397	A	1131	ASP	-1	-0.904	-0.954	61.924	-0.027	-0.027	0.000	0.000	0.000	0.000
398	A	1132	SER	0	-0.051	-0.016	64.403	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2009	LEU	0	0.075	0.025	79.596	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2010	PRO	0	-0.011	-0.024	76.688	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2011	TRP	0	0.070	0.059	76.116	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2012	LEU	0	0.055	0.034	78.317	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2013	VAL	0	-0.015	-0.001	80.229	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2014	SER	0	-0.029	-0.027	77.434	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2015	GLN	0	0.000	-0.016	78.221	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2016	LEU	0	-0.045	-0.014	81.497	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2017	ASP	-1	-0.965	-0.979	80.959	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	2018	LEU	0	-0.047	-0.026	78.054	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2019	GLY	0	-0.032	-0.011	82.179	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2020	GLN	0	0.009	0.004	80.730	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2021	LEU	0	-0.043	-0.011	83.527	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2022	GLU	-1	-0.817	-0.914	86.226	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	2023	GLY	0	-0.020	0.000	90.007	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2024	VAL	0	-0.078	-0.056	86.957	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2025	ALA	0	0.070	0.033	89.587	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2026	TRP	0	-0.019	-0.007	86.252	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2027	VAL	0	0.019	0.014	92.048	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2028	ASN	0	-0.011	0.040	93.330	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2029	LYS	1	0.983	0.996	91.889	0.006	0.006	0.000	0.000	0.000	0.000
420	A	2030	SER	0	-0.068	-0.086	90.789	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2031	ARG	1	0.930	0.960	84.251	0.008	0.008	0.000	0.000	0.000	0.000
422	A	2032	THR	0	0.038	0.010	88.927	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2033	ARG	1	0.973	1.023	90.185	0.007	0.007	0.000	0.000	0.000	0.000
424	A	2034	PHE	0	0.030	0.005	88.138	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2035	ARG	1	0.864	0.907	91.685	0.008	0.008	0.000	0.000	0.000	0.000
426	A	2036	ILE	0	-0.018	0.005	88.561	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2037	PRO	0	0.090	0.053	90.616	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2038	TRP	0	-0.023	-0.045	90.819	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2039	LYS	1	0.931	0.974	94.879	0.010	0.010	0.000	0.000	0.000	0.000
430	A	2040	HIS	0	-0.051	-0.035	95.527	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2041	GLY	0	0.044	0.001	94.930	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2042	LEU	0	-0.041	-0.009	95.701	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2043	ARG	1	0.865	0.925	98.464	0.009	0.009	0.000	0.000	0.000	0.000
434	A	2044	GLN	0	0.084	0.036	98.663	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2045	ASP	-1	-0.827	-0.894	99.124	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	2046	ALA	0	-0.099	-0.051	95.069	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2047	GLN	0	0.029	0.012	91.341	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2048	GLN	0	-0.029	-0.021	86.927	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2049	GLU	-1	-0.851	-0.936	84.925	-0.013	-0.013	0.000	0.000	0.000	0.000
440	A	2050	ASP	-1	-0.879	-0.933	88.558	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	2051	PHE	0	-0.088	-0.089	88.221	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2052	GLY	0	0.138	0.065	85.704	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2053	ILE	0	0.007	0.002	84.409	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2054	PHE	0	-0.085	-0.023	84.172	0.000	0.000	0.000	0.000	0.000	0.000
445	A	2055	GLN	0	-0.007	-0.003	81.457	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2056	ALA	0	0.056	0.038	80.135	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2057	TRP	0	-0.030	-0.018	77.998	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2058	ALA	0	-0.008	-0.007	78.402	0.000	0.000	0.000	0.000	0.000	0.000
449	A	2059	GLU	-1	-0.823	-0.914	76.291	-0.016	-0.016	0.000	0.000	0.000	0.000
450	A	2060	ALA	0	-0.076	-0.025	74.586	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	2061	THR	0	-0.073	-0.051	73.853	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2062	GLY	0	-0.076	-0.027	72.165	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2063	ALA	0	-0.062	-0.019	73.053	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2064	TYR	0	-0.027	-0.024	76.313	0.000	0.000	0.000	0.000	0.000	0.000
455	A	2065	VAL	0	0.045	0.029	72.367	0.000	0.000	0.000	0.000	0.000	0.000
456	A	2066	PRO	0	0.006	-0.005	75.033	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2067	GLY	0	-0.010	0.007	74.819	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2068	ARG	1	0.872	0.933	71.081	0.021	0.021	0.000	0.000	0.000	0.000
459	A	2069	ASP	-1	-0.787	-0.909	75.070	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	2070	LYS	1	0.914	0.966	78.069	0.016	0.016	0.000	0.000	0.000	0.000
461	A	2071	PRO	0	0.000	0.009	81.788	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2072	ASP	-1	-0.820	-0.896	83.759	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	2073	LEU	0	0.062	0.025	85.541	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2074	PRO	0	-0.012	-0.011	88.011	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2075	THR	0	-0.018	-0.020	83.399	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2076	TRP	0	0.025	0.025	81.614	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2077	LYS	1	0.940	0.985	85.059	0.011	0.011	0.000	0.000	0.000	0.000
468	A	2078	ARG	1	0.895	0.937	86.982	0.012	0.012	0.000	0.000	0.000	0.000
469	A	2079	ASN	0	0.000	-0.016	82.465	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2080	PHE	0	0.037	0.037	84.243	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2081	ARG	1	0.967	0.981	85.228	0.011	0.011	0.000	0.000	0.000	0.000
472	A	2082	SER	0	-0.111	-0.074	85.546	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2083	ALA	0	-0.015	0.001	82.482	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2084	LEU	0	-0.001	-0.009	84.115	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2085	ASN	0	-0.045	-0.022	86.632	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2086	ARG	1	0.944	0.988	86.487	0.011	0.011	0.000	0.000	0.000	0.000
477	A	2087	LYS	1	0.889	0.943	80.472	0.011	0.011	0.000	0.000	0.000	0.000
478	A	2088	GLU	-1	-0.912	-0.952	85.604	-0.008	-0.008	0.000	0.000	0.000	0.000
479	A	2089	GLY	0	0.057	0.043	86.050	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2090	LEU	0	-0.085	-0.064	86.253	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2091	ARG	1	0.938	0.987	89.023	0.007	0.007	0.000	0.000	0.000	0.000
482	A	2092	LEU	0	-0.023	-0.025	92.229	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2093	ALA	0	-0.004	0.021	94.948	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2094	GLU	-1	-0.878	-0.945	97.577	-0.007	-0.007	0.000	0.000	0.000	0.000
485	A	2095	ASP	-1	-0.890	-0.991	98.637	-0.009	-0.009	0.000	0.000	0.000	0.000
486	A	2096	ARG	1	0.915	0.995	99.995	0.007	0.007	0.000	0.000	0.000	0.000
487	A	2097	SER	0	-0.065	-0.020	98.238	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2098	LYS	1	0.933	0.940	99.716	0.008	0.008	0.000	0.000	0.000	0.000
489	A	2099	ASP	-1	-0.822	-0.886	102.685	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	2100	PRO	0	0.005	-0.008	103.048	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2101	HIS	0	0.008	0.027	104.255	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2102	ASP	-1	-0.803	-0.884	99.280	-0.008	-0.008	0.000	0.000	0.000	0.000
493	A	2103	PRO	0	-0.049	0.009	98.026	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2104	HIS	0	-0.101	-0.088	95.972	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2105	LYS	1	0.854	0.961	94.246	0.009	0.009	0.000	0.000	0.000	0.000
496	A	2106	ILE	0	0.020	-0.006	94.422	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2107	TYR	0	-0.033	-0.009	90.824	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2108	GLU	-1	-0.831	-0.937	90.960	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	2109	PHE	0	-0.047	-0.024	86.544	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2110	VAL	0	0.005	-0.004	88.506	0.000	0.000	0.000	0.000	0.000	0.000
501	A	2111	ASN	0	0.015	0.025	83.247	0.000	0.000	0.000	0.000	0.000	0.000

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