FMO DATABASE

FMODB ID: K2GJ3

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8214371.54186
FMO2-HF: Nuclear repulsion	8014275.491303
FMO2-HF: Total energy	-200096.050557
FMO2-MP2: Total energy	-200680.647537

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.
1.433	4.253	3.916	-3.522	-3.215	-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 : 0.061 / q_NPA : 0.031

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	0.008	3.867	0.249	2.154	-0.013	-1.106	-0.787	0.003
4	A	22	GLU	-1	-0.764	-0.866	7.045	-0.641	-0.641	0.000	0.000	0.000	0.000
5	A	23	ILE	0	-0.020	-0.010	9.884	0.139	0.139	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.039	-0.019	12.476	0.032	0.032	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.777	-0.824	15.502	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	26	GLN	0	0.106	0.054	17.084	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	27	PRO	0	-0.024	-0.010	19.546	0.035	0.035	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.864	0.918	22.598	0.132	0.132	0.000	0.000	0.000	0.000
11	A	29	GLN	0	0.010	0.002	24.768	0.007	0.007	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.883	0.929	27.124	0.164	0.164	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.079	0.051	30.823	0.001	0.001	0.000	0.000	0.000	0.000
14	A	32	MET	0	-0.053	-0.022	28.593	0.005	0.005	0.000	0.000	0.000	0.000
15	A	33	ARG	1	0.874	0.945	31.907	0.091	0.091	0.000	0.000	0.000	0.000
16	A	34	PHE	0	-0.003	0.000	29.106	0.002	0.002	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.866	0.922	32.783	0.109	0.109	0.000	0.000	0.000	0.000
18	A	36	TYR	0	0.061	0.030	34.340	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	37	LYS	1	0.899	0.933	33.789	0.115	0.115	0.000	0.000	0.000	0.000
20	A	38	CYS	0	-0.038	-0.015	37.296	0.003	0.003	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.783	-0.862	38.123	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	40	GLY	0	0.005	0.009	36.939	0.005	0.005	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.942	0.968	36.949	0.060	0.060	0.000	0.000	0.000	0.000
24	A	42	SER	0	0.043	0.037	34.688	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	43	ALA	0	0.001	-0.019	33.885	0.003	0.003	0.000	0.000	0.000	0.000
26	A	44	GLY	0	-0.002	0.003	31.963	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	45	SER	0	-0.035	-0.027	26.376	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	46	ILE	0	0.024	-0.013	23.273	0.004	0.004	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.008	0.018	25.036	0.001	0.001	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.003	0.002	23.042	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	49	GLU	-1	-0.883	-0.966	21.777	-0.254	-0.254	0.000	0.000	0.000	0.000
32	A	50	ARG	1	0.873	0.908	20.027	0.177	0.177	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.040	-0.015	25.965	0.017	0.017	0.000	0.000	0.000	0.000
34	A	52	THR	0	0.018	0.015	28.118	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	53	ASP	-1	-0.903	-0.955	31.856	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.038	-0.022	33.331	0.003	0.003	0.000	0.000	0.000	0.000
37	A	55	THR	0	-0.040	-0.027	29.394	0.009	0.009	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.806	0.916	26.232	0.122	0.122	0.000	0.000	0.000	0.000
39	A	57	THR	0	-0.004	-0.014	23.262	0.009	0.009	0.000	0.000	0.000	0.000
40	A	58	HIS	0	0.064	0.010	21.758	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	59	PRO	0	0.013	0.019	19.030	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	60	THR	0	-0.015	-0.003	15.514	0.034	0.034	0.000	0.000	0.000	0.000
43	A	61	ILE	0	-0.019	0.000	10.757	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.838	0.889	8.945	0.385	0.385	0.000	0.000	0.000	0.000
45	A	63	ILE	0	0.003	-0.002	4.554	-0.417	-0.409	-0.001	-0.004	-0.002	0.000
46	A	64	ASN	0	-0.023	0.021	4.691	1.032	1.142	-0.001	-0.036	-0.072	0.000
47	A	65	GLY	0	0.053	0.016	2.542	-0.829	-0.619	3.849	-2.374	-1.686	-0.019
48	A	66	TYR	0	-0.051	-0.046	3.834	1.046	1.156	0.001	0.049	-0.161	0.000
49	A	67	THR	0	-0.044	-0.029	5.399	-0.676	-0.697	-0.001	-0.002	0.025	0.000
50	A	68	GLY	0	0.091	0.061	9.145	0.109	0.109	0.000	0.000	0.000	0.000
51	A	69	PRO	0	-0.003	0.005	11.171	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	70	GLY	0	0.023	0.002	10.536	0.119	0.119	0.000	0.000	0.000	0.000
53	A	71	THR	0	-0.008	-0.010	11.444	0.005	0.005	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.029	-0.027	11.360	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.838	0.921	13.623	0.359	0.359	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.043	-0.021	15.088	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	75	SER	0	0.030	0.004	17.571	0.057	0.057	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.015	0.004	20.190	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	77	VAL	0	-0.027	-0.002	20.436	0.010	0.010	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.002	-0.010	23.398	0.025	0.025	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.870	0.942	24.061	0.197	0.197	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.811	-0.890	24.347	-0.274	-0.274	0.000	0.000	0.000	0.000
63	A	81	PRO	0	0.014	-0.012	23.257	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	82	PRO	0	0.091	0.055	23.019	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	83	HIS	1	0.849	0.938	20.173	0.443	0.443	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.827	0.905	22.136	0.199	0.199	0.000	0.000	0.000	0.000
67	A	85	PRO	0	0.040	0.022	22.984	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	86	HIS	0	-0.028	-0.007	24.672	0.023	0.023	0.000	0.000	0.000	0.000
69	A	87	PRO	0	0.000	-0.006	27.208	0.005	0.005	0.000	0.000	0.000	0.000
70	A	88	HIS	0	-0.022	-0.016	28.809	0.016	0.016	0.000	0.000	0.000	0.000
71	A	89	GLU	-1	-0.834	-0.912	27.207	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.034	-0.007	22.453	0.007	0.007	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.050	-0.026	25.952	0.013	0.013	0.000	0.000	0.000	0.000
74	A	92	GLY	0	0.080	0.027	26.427	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	93	LYS	1	0.841	0.889	22.448	0.072	0.072	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.754	-0.848	21.735	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	95	CYS	0	-0.084	-0.012	22.826	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	96	ARG	1	0.846	0.901	22.000	0.171	0.171	0.000	0.000	0.000	0.000
79	A	97	ASP	-1	-0.865	-0.927	25.511	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.019	0.008	26.614	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	99	PHE	0	-0.093	-0.052	21.032	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	100	TYR	0	0.012	-0.015	17.584	0.022	0.022	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.783	-0.878	17.881	-0.271	-0.271	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.003	0.013	17.360	0.035	0.035	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.837	-0.900	15.613	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	104	LEU	0	-0.057	-0.025	9.393	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	105	CYS	0	-0.051	-0.026	13.939	0.027	0.027	0.000	0.000	0.000	0.000
88	A	106	PRO	0	-0.013	-0.014	13.182	0.025	0.025	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.789	-0.888	13.017	0.306	0.306	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.885	0.934	13.443	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	109	CYS	0	0.034	0.029	8.919	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	110	ILE	0	-0.024	-0.021	9.744	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	111	HIS	0	-0.039	-0.016	10.967	0.002	0.002	0.000	0.000	0.000	0.000
94	A	112	SER	0	0.002	-0.013	14.416	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	113	PHE	0	0.032	0.009	14.037	0.024	0.024	0.000	0.000	0.000	0.000
96	A	114	GLN	0	0.006	-0.007	19.820	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.026	-0.003	23.140	0.015	0.015	0.000	0.000	0.000	0.000
98	A	116	LEU	0	0.026	0.034	19.645	0.004	0.004	0.000	0.000	0.000	0.000
99	A	117	GLY	0	0.058	0.028	24.297	0.006	0.006	0.000	0.000	0.000	0.000
100	A	118	ILE	0	-0.002	0.005	25.922	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	119	GLN	0	0.052	0.035	28.494	0.023	0.023	0.000	0.000	0.000	0.000
102	A	120	CYS	0	-0.026	-0.006	30.956	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.000	-0.007	33.157	0.012	0.012	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.815	0.878	35.106	0.092	0.092	0.000	0.000	0.000	0.000
105	A	123	LYS	1	0.921	0.930	37.903	0.128	0.128	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.929	0.961	39.297	0.081	0.081	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.757	-0.852	37.944	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.015	-0.001	33.810	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.786	-0.856	34.521	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.022	0.006	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.001	0.005	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	130	ILE	0	0.003	-0.007	28.547	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	131	SER	0	0.007	0.016	29.999	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	132	GLN	0	0.050	0.025	29.962	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.804	0.899	26.051	0.171	0.171	0.000	0.000	0.000	0.000
116	A	134	ILE	0	0.004	0.007	25.727	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	135	GLN	0	-0.015	0.002	26.867	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	136	THR	0	-0.033	-0.032	25.392	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.031	-0.018	22.272	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	138	ASN	0	0.004	0.021	21.254	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	139	ASN	0	-0.012	-0.029	21.071	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	140	PRO	0	-0.033	-0.019	16.643	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	141	PHE	0	-0.016	-0.018	15.442	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	142	GLN	0	-0.043	-0.011	18.273	0.019	0.019	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.006	0.009	20.691	0.018	0.018	0.000	0.000	0.000	0.000
126	A	144	PRO	0	0.063	0.037	23.477	0.015	0.015	0.000	0.000	0.000	0.000
127	A	145	ILE	0	0.007	-0.014	26.590	0.000	0.000	0.000	0.000	0.000	0.000
128	A	146	GLU	-1	-0.954	-0.958	29.585	-0.151	-0.151	0.000	0.000	0.000	0.000
129	A	147	GLU	-1	-0.827	-0.934	27.476	-0.230	-0.230	0.000	0.000	0.000	0.000
130	A	148	GLN	0	-0.083	-0.039	26.653	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	149	ARG	1	0.833	0.893	28.983	0.151	0.151	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.066	0.036	32.155	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	151	ASP	-1	-0.840	-0.908	33.942	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	152	TYR	0	-0.021	-0.033	28.360	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	153	ASP	-1	-0.800	-0.899	30.881	-0.173	-0.173	0.000	0.000	0.000	0.000
136	A	154	LEU	0	-0.034	-0.022	31.316	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.024	-0.006	33.072	0.011	0.011	0.000	0.000	0.000	0.000
138	A	156	ALA	0	0.017	0.012	28.809	0.000	0.000	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.042	-0.010	25.046	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.864	0.926	20.594	0.390	0.390	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.034	0.018	18.755	0.013	0.013	0.000	0.000	0.000	0.000
142	A	160	CYS	0	-0.028	-0.010	15.663	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.018	0.013	12.490	0.059	0.059	0.000	0.000	0.000	0.000
144	A	162	GLN	0	0.037	0.016	12.040	-0.104	-0.104	0.000	0.000	0.000	0.000
145	A	163	VAL	0	0.049	0.034	7.611	0.143	0.143	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.061	-0.038	8.630	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	165	VAL	0	0.053	0.042	4.464	0.050	0.115	-0.001	-0.005	-0.059	0.000
148	A	166	ARG	1	0.879	0.939	7.747	-0.391	-0.391	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.834	-0.908	7.179	1.218	1.218	0.000	0.000	0.000	0.000
150	A	168	PRO	0	0.002	-0.022	7.346	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.010	0.013	10.215	-0.218	-0.218	0.000	0.000	0.000	0.000
152	A	170	GLY	0	-0.021	-0.005	11.969	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	171	ARG	1	0.913	0.960	12.013	-0.387	-0.387	0.000	0.000	0.000	0.000
154	A	172	PRO	0	0.012	-0.003	10.718	0.102	0.102	0.000	0.000	0.000	0.000
155	A	173	LEU	0	0.003	0.010	4.129	-0.055	0.015	-0.001	-0.007	-0.063	0.000
156	A	174	ARG	1	0.951	0.971	7.014	0.372	0.372	0.000	0.000	0.000	0.000
157	A	175	LEU	0	-0.011	0.006	3.211	-0.417	-0.054	0.084	-0.037	-0.410	-0.001
158	A	176	PRO	0	0.011	-0.005	5.487	0.531	0.531	0.000	0.000	0.000	0.000
159	A	177	PRO	0	-0.004	0.012	8.398	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.012	-0.007	9.976	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	179	LEU	0	-0.039	-0.020	12.789	0.127	0.127	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.011	-0.016	16.348	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	181	HIS	0	-0.013	-0.010	18.330	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	182	PRO	0	-0.062	-0.011	21.476	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	183	ILE	0	0.000	0.002	22.841	0.012	0.012	0.000	0.000	0.000	0.000
166	A	184	PHE	0	0.026	-0.008	26.475	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.810	-0.911	30.232	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	186	ASN	0	0.035	0.016	33.112	0.005	0.005	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.731	0.849	35.271	0.114	0.114	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.013	0.007	36.354	0.007	0.007	0.000	0.000	0.000	0.000
171	A	189	PRO	0	-0.026	-0.031	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	190	ASN	0	0.008	0.001	36.623	0.005	0.005	0.000	0.000	0.000	0.000
173	A	191	THR	0	-0.068	-0.030	32.932	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	192	ALA	0	-0.024	0.009	34.904	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.800	-0.902	32.986	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	194	LEU	0	-0.050	-0.004	36.347	0.009	0.009	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.869	0.900	39.035	0.079	0.079	0.000	0.000	0.000	0.000
178	A	196	ILE	0	0.014	0.017	41.489	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	CYS	0	-0.090	-0.021	44.664	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	198	ARG	1	0.960	0.970	47.176	0.050	0.050	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.017	0.007	49.722	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	200	ASN	0	-0.065	-0.021	52.485	0.003	0.003	0.000	0.000	0.000	0.000
183	A	201	ARG	1	0.811	0.880	55.182	0.045	0.045	0.000	0.000	0.000	0.000
184	A	202	ASN	0	0.029	0.016	52.185	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	203	SER	0	0.000	-0.012	53.645	0.000	0.000	0.000	0.000	0.000	0.000
186	A	204	GLY	0	0.024	0.003	56.106	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	SER	0	0.065	0.047	57.818	0.000	0.000	0.000	0.000	0.000	0.000
188	A	206	CYS	0	-0.040	-0.009	56.688	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	207	LEU	0	0.029	0.017	57.140	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	GLY	0	-0.047	-0.006	57.023	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.029	-0.021	57.623	0.002	0.002	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.812	-0.888	57.977	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.853	-0.919	57.524	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	212	ILE	0	-0.051	-0.028	53.108	0.002	0.002	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.022	0.016	54.999	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	LEU	0	0.011	0.003	47.520	0.001	0.001	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.024	-0.014	50.341	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	CYS	0	-0.019	-0.019	45.119	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.753	-0.865	41.978	-0.079	-0.079	0.000	0.000	0.000	0.000
200	A	218	LYS	1	0.850	0.909	43.086	0.083	0.083	0.000	0.000	0.000	0.000
201	A	219	VAL	0	0.077	0.049	42.538	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.028	-0.027	41.670	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	LYS	1	0.847	0.914	44.975	0.076	0.076	0.000	0.000	0.000	0.000
204	A	222	GLU	-1	-0.849	-0.910	45.562	-0.086	-0.086	0.000	0.000	0.000	0.000
205	A	223	ASP	-1	-0.809	-0.876	40.089	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	224	ILE	0	-0.026	-0.005	42.392	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	225	GLU	-1	-0.803	-0.870	43.242	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	226	VAL	0	0.005	0.005	44.546	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	227	TYR	0	-0.087	-0.080	39.740	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	PHE	0	0.039	0.009	44.776	0.001	0.001	0.000	0.000	0.000	0.000
211	A	229	THR	0	0.043	0.019	41.030	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.045	0.017	43.976	0.004	0.004	0.000	0.000	0.000	0.000
213	A	231	PRO	0	-0.018	-0.023	43.587	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	232	GLY	0	0.004	0.025	42.982	0.002	0.002	0.000	0.000	0.000	0.000
215	A	233	TRP	0	0.011	-0.005	44.047	0.001	0.001	0.000	0.000	0.000	0.000
216	A	234	GLU	-1	-0.840	-0.900	40.628	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.013	0.005	45.159	0.003	0.003	0.000	0.000	0.000	0.000
218	A	236	ARG	1	0.859	0.898	45.136	0.084	0.084	0.000	0.000	0.000	0.000
219	A	237	GLY	0	0.024	0.025	48.334	0.003	0.003	0.000	0.000	0.000	0.000
220	A	238	SER	0	-0.014	-0.003	51.009	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	PHE	0	-0.004	-0.017	48.153	0.003	0.003	0.000	0.000	0.000	0.000
222	A	240	SER	0	-0.014	-0.018	53.251	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	241	GLN	0	0.051	-0.011	50.823	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	242	ALA	0	-0.053	-0.024	53.028	0.000	0.000	0.000	0.000	0.000	0.000
225	A	243	ASP	-1	-0.755	-0.839	54.446	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	244	VAL	0	-0.032	-0.003	49.128	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	HIS	0	0.050	0.020	52.463	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	246	ARG	1	0.918	0.931	52.437	0.056	0.056	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.041	-0.020	45.675	0.000	0.000	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.016	0.025	47.289	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	249	ALA	0	0.002	0.004	49.160	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	ILE	0	-0.027	-0.008	47.597	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.029	0.003	52.116	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	PHE	0	-0.010	-0.013	51.430	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	253	ARG	1	0.788	0.876	54.727	0.056	0.056	0.000	0.000	0.000	0.000
236	A	254	THR	0	0.024	0.009	53.718	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	PRO	0	0.015	0.022	50.444	0.001	0.001	0.000	0.000	0.000	0.000
238	A	256	PRO	0	0.042	0.021	53.700	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	TYR	0	-0.021	-0.003	49.727	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	258	ALA	0	-0.037	-0.021	50.421	0.001	0.001	0.000	0.000	0.000	0.000
241	A	259	ASP	-1	-0.816	-0.882	52.543	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	260	PRO	0	-0.018	-0.019	55.765	0.000	0.000	0.000	0.000	0.000	0.000
243	A	261	SER	0	-0.048	-0.054	58.883	0.002	0.002	0.000	0.000	0.000	0.000
244	A	262	LEU	0	0.000	0.011	55.314	0.001	0.001	0.000	0.000	0.000	0.000
245	A	263	GLN	0	-0.030	-0.024	59.294	0.002	0.002	0.000	0.000	0.000	0.000
246	A	264	ALA	0	-0.023	-0.009	57.753	0.002	0.002	0.000	0.000	0.000	0.000
247	A	265	PRO	0	-0.004	-0.002	56.006	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	266	VAL	0	-0.008	-0.001	50.950	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.816	0.881	47.400	0.047	0.047	0.000	0.000	0.000	0.000
250	A	268	VAL	0	-0.036	-0.012	46.980	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	269	SER	0	-0.002	0.000	42.537	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	MET	0	-0.044	-0.008	45.085	0.001	0.001	0.000	0.000	0.000	0.000
253	A	271	GLN	0	-0.030	-0.022	38.790	0.001	0.001	0.000	0.000	0.000	0.000
254	A	272	LEU	0	0.026	0.006	41.967	0.001	0.001	0.000	0.000	0.000	0.000
255	A	273	ARG	1	0.890	0.943	38.889	0.103	0.103	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.828	0.913	36.132	0.137	0.137	0.000	0.000	0.000	0.000
257	A	275	PRO	0	-0.045	-0.014	38.312	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	276	SER	0	-0.068	-0.074	37.591	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.832	-0.922	32.853	-0.162	-0.162	0.000	0.000	0.000	0.000
260	A	278	ARG	1	0.869	0.937	33.274	0.134	0.134	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.824	-0.881	33.822	-0.135	-0.135	0.000	0.000	0.000	0.000
262	A	280	LEU	0	0.006	-0.015	35.331	0.008	0.008	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.027	-0.023	36.561	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.874	-0.936	35.941	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	283	PRO	0	-0.045	-0.001	39.117	0.002	0.002	0.000	0.000	0.000	0.000
266	A	284	MET	0	-0.030	-0.014	42.112	0.004	0.004	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.814	-0.887	45.761	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	286	PHE	0	-0.019	-0.020	47.756	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	GLN	0	-0.011	-0.005	50.309	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	288	TYR	0	0.000	-0.002	51.075	0.000	0.000	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.015	-0.007	55.261	0.001	0.001	0.000	0.000	0.000	0.000
272	A	290	PRO	0	0.041	0.001	58.840	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.938	-0.954	61.558	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	1008	ALA	0	0.021	0.003	59.412	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1009	ALA	0	0.015	0.008	61.095	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1010	PRO	0	0.054	0.027	58.754	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1011	ARG	1	0.916	0.963	56.874	0.061	0.061	0.000	0.000	0.000	0.000
278	A	1012	VAL	0	0.030	0.022	58.213	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	1013	LEU	0	0.009	-0.006	54.438	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1014	PHE	0	0.038	0.018	58.999	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1015	GLY	0	0.056	0.009	58.712	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1016	GLU	-1	-0.976	-0.965	55.673	-0.067	-0.067	0.000	0.000	0.000	0.000
283	A	1017	TRP	0	-0.023	-0.024	58.852	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1018	LEU	0	0.019	0.010	62.308	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1019	LEU	0	-0.005	0.008	58.146	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1020	GLY	0	0.033	0.038	62.372	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1021	GLU	-1	-0.812	-0.891	63.729	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	1022	ILE	0	-0.012	-0.004	64.459	0.002	0.002	0.000	0.000	0.000	0.000
289	A	1023	SER	0	-0.078	-0.034	63.630	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1024	SER	0	-0.035	-0.022	66.306	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1025	GLY	0	0.036	0.026	68.835	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1026	CYS	0	-0.056	-0.022	71.730	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1027	TYR	0	-0.053	-0.071	70.158	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1028	GLU	-1	-0.782	-0.870	74.231	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	1029	GLY	0	-0.002	0.002	75.704	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1030	LEU	0	-0.087	-0.033	68.982	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1031	GLN	0	0.026	0.007	69.892	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1032	TRP	0	0.021	-0.022	61.423	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1033	LEU	0	-0.050	-0.029	67.002	0.002	0.002	0.000	0.000	0.000	0.000
300	A	1034	ASP	-1	-0.750	-0.846	62.847	-0.052	-0.052	0.000	0.000	0.000	0.000
301	A	1035	GLU	-1	-0.875	-0.936	64.412	-0.046	-0.046	0.000	0.000	0.000	0.000
302	A	1036	ALA	0	-0.047	-0.016	59.456	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1037	ARG	1	0.867	0.942	59.890	0.048	0.048	0.000	0.000	0.000	0.000
304	A	1038	THR	0	-0.006	-0.028	58.638	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	1039	CYS	0	-0.052	-0.031	61.013	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1040	PHE	0	-0.020	-0.013	62.795	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1041	ARG	1	0.753	0.841	67.139	0.037	0.037	0.000	0.000	0.000	0.000
308	A	1042	VAL	0	0.005	-0.009	68.867	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1043	PRO	0	0.039	0.041	71.809	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1044	TRP	0	-0.024	-0.063	70.305	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1045	LYS	1	0.869	0.947	76.569	0.030	0.030	0.000	0.000	0.000	0.000
312	A	1046	HIS	0	-0.001	-0.007	79.682	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1047	PHE	0	0.039	-0.001	77.357	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1048	ALA	0	0.004	0.008	82.235	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1049	ARG	1	0.730	0.836	84.398	0.030	0.030	0.000	0.000	0.000	0.000
316	A	1050	LYS	1	0.982	0.971	86.891	0.024	0.024	0.000	0.000	0.000	0.000
317	A	1051	ASP	-1	-0.762	-0.842	87.127	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	1052	LEU	0	-0.066	-0.022	81.461	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	1053	SER	0	0.006	-0.016	83.314	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1054	GLU	-1	-0.793	-0.898	80.137	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	1055	ALA	0	0.065	0.041	79.351	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1056	ASP	-1	-0.827	-0.877	78.167	-0.032	-0.032	0.000	0.000	0.000	0.000
323	A	1057	ALA	0	-0.029	-0.032	77.301	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	1058	ARG	1	0.758	0.855	75.114	0.033	0.033	0.000	0.000	0.000	0.000
325	A	1059	ILE	0	0.071	0.031	68.647	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1060	PHE	0	-0.049	-0.028	71.257	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1061	LYS	1	0.891	0.930	72.616	0.032	0.032	0.000	0.000	0.000	0.000
328	A	1062	ALA	0	0.030	0.032	70.635	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1063	TRP	0	-0.009	-0.011	62.935	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	1064	ALA	0	-0.028	-0.017	68.939	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	1065	VAL	0	0.015	0.011	70.935	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1066	ALA	0	-0.005	0.002	66.716	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1067	ARG	1	0.795	0.895	61.000	0.049	0.049	0.000	0.000	0.000	0.000
334	A	1068	GLY	0	0.021	0.014	67.439	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1069	ARG	1	0.833	0.931	67.241	0.044	0.044	0.000	0.000	0.000	0.000
336	A	1070	TRP	0	0.030	0.015	72.383	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1071	PRO	0	0.024	0.017	74.304	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1072	PRO	0	0.005	-0.008	73.813	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1073	SER	0	0.015	0.000	75.875	0.001	0.001	0.000	0.000	0.000	0.000
340	A	1074	SER	0	0.023	-0.001	77.904	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1075	ARG	1	0.903	0.970	72.880	0.034	0.034	0.000	0.000	0.000	0.000
342	A	1076	GLY	0	0.042	0.016	79.789	0.001	0.001	0.000	0.000	0.000	0.000
343	A	1077	GLY	0	-0.034	-0.020	81.707	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	1078	GLY	0	0.013	-0.001	84.144	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1079	PRO	0	0.010	0.036	83.982	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1080	PRO	0	0.021	0.005	81.680	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1081	PRO	0	0.023	0.016	82.822	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1082	GLU	-1	-0.756	-0.876	84.383	-0.029	-0.029	0.000	0.000	0.000	0.000
349	A	1083	ALA	0	0.006	-0.006	84.398	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1084	GLU	-1	-0.750	-0.859	80.291	-0.032	-0.032	0.000	0.000	0.000	0.000
351	A	1085	THR	0	-0.046	-0.044	81.509	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1086	ALA	0	-0.039	-0.011	83.027	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1087	GLU	-1	-0.874	-0.930	77.025	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	1088	ARG	1	0.826	0.898	77.573	0.029	0.029	0.000	0.000	0.000	0.000
355	A	1089	ALA	0	0.002	0.004	77.076	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1090	GLY	0	0.037	0.016	75.260	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	1091	TRP	0	-0.017	-0.010	72.996	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	1092	LYS	1	0.886	0.979	72.097	0.035	0.035	0.000	0.000	0.000	0.000
359	A	1093	THR	0	-0.034	-0.018	71.911	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	1094	ASN	0	0.022	0.005	69.071	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	1095	PHE	0	0.046	0.025	67.567	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	1096	ARG	1	0.970	0.986	66.966	0.041	0.041	0.000	0.000	0.000	0.000
363	A	1097	CYS	0	-0.082	-0.053	66.047	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	1098	ALA	0	0.028	0.029	63.307	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	1099	LEU	0	0.026	0.030	62.156	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	1100	ARG	1	0.967	0.975	61.843	0.051	0.051	0.000	0.000	0.000	0.000
367	A	1101	SER	0	-0.104	-0.059	59.919	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1102	THR	0	0.011	-0.010	57.787	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	1103	ARG	1	0.930	0.975	54.285	0.065	0.065	0.000	0.000	0.000	0.000
370	A	1104	ARG	1	0.895	0.949	53.811	0.067	0.067	0.000	0.000	0.000	0.000
371	A	1105	PHE	0	-0.005	-0.003	56.883	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1106	VAL	0	0.027	0.025	59.278	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1107	MET	0	-0.045	-0.020	62.084	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1108	LEU	0	0.026	0.030	63.157	0.000	0.000	0.000	0.000	0.000	0.000
375	A	1109	ARG	1	0.978	0.984	66.700	0.044	0.044	0.000	0.000	0.000	0.000
376	A	1110	ASP	-1	-0.712	-0.826	70.539	-0.040	-0.040	0.000	0.000	0.000	0.000
377	A	1111	ASN	0	0.011	0.007	73.149	0.000	0.000	0.000	0.000	0.000	0.000
378	A	1112	SER	0	-0.049	-0.046	75.888	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1113	GLY	0	0.013	0.012	77.616	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1114	ASP	-1	-0.809	-0.903	79.288	-0.033	-0.033	0.000	0.000	0.000	0.000
381	A	1115	PRO	0	-0.010	-0.012	81.858	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1116	ALA	0	-0.019	-0.011	84.310	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1117	ASP	-1	-0.781	-0.847	78.732	-0.035	-0.035	0.000	0.000	0.000	0.000
384	A	1118	GLN	0	-0.022	0.017	79.069	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1119	HIS	0	-0.045	-0.038	73.282	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	1120	LYS	1	0.747	0.863	70.805	0.040	0.040	0.000	0.000	0.000	0.000
387	A	1121	VAL	0	0.009	0.002	68.159	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1122	TYR	0	-0.042	-0.032	64.468	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1123	ALA	0	0.063	0.037	61.486	0.001	0.001	0.000	0.000	0.000	0.000
390	A	1124	LEU	0	-0.014	-0.002	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1125	SER	0	-0.048	-0.038	55.468	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1126	GLY	0	-0.012	0.004	53.409	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	1127	SER	0	-0.037	-0.028	53.721	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1128	LEU	0	0.051	0.007	56.314	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1129	SER	0	-0.057	-0.007	57.870	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1130	SER	0	0.043	0.007	60.021	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	1131	ASP	-1	-0.904	-0.944	62.382	-0.052	-0.052	0.000	0.000	0.000	0.000
398	A	1132	SER	0	-0.043	-0.020	65.145	0.003	0.003	0.000	0.000	0.000	0.000
399	A	2009	LEU	0	0.066	0.013	79.479	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2010	PRO	0	-0.018	-0.028	76.731	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2011	TRP	0	0.060	0.047	76.170	0.001	0.001	0.000	0.000	0.000	0.000
402	A	2012	LEU	0	0.051	0.033	78.437	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2013	VAL	0	0.007	0.001	80.599	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2014	SER	0	-0.018	-0.015	77.666	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2015	GLN	0	0.007	-0.008	78.203	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2016	LEU	0	-0.049	-0.015	81.861	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2017	ASP	-1	-0.856	-0.889	81.370	-0.027	-0.027	0.000	0.000	0.000	0.000
408	A	2018	LEU	0	-0.030	-0.008	77.767	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2019	GLY	0	-0.011	0.000	82.162	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2020	GLN	0	-0.034	-0.013	81.037	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2021	LEU	0	-0.032	-0.013	84.061	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2022	GLU	-1	-0.773	-0.883	86.885	-0.023	-0.023	0.000	0.000	0.000	0.000
413	A	2023	GLY	0	-0.041	-0.024	90.557	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2024	VAL	0	-0.071	-0.042	87.107	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2025	ALA	0	0.052	0.033	90.065	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2026	TRP	0	-0.024	-0.019	86.053	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2027	VAL	0	0.018	0.010	92.026	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2028	ASN	0	-0.015	0.004	94.056	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2029	LYS	1	0.989	0.995	92.078	0.020	0.020	0.000	0.000	0.000	0.000
420	A	2030	SER	0	-0.072	-0.056	90.793	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2031	ARG	1	0.806	0.876	83.674	0.026	0.026	0.000	0.000	0.000	0.000
422	A	2032	THR	0	0.016	-0.015	88.658	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2033	ARG	1	0.846	0.919	90.800	0.020	0.020	0.000	0.000	0.000	0.000
424	A	2034	PHE	0	0.041	0.017	88.460	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2035	ARG	1	0.784	0.846	92.087	0.022	0.022	0.000	0.000	0.000	0.000
426	A	2036	ILE	0	0.001	-0.001	88.522	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2037	PRO	0	0.090	0.055	91.158	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2038	TRP	0	-0.014	-0.045	90.834	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	2039	LYS	1	0.876	0.944	95.275	0.022	0.022	0.000	0.000	0.000	0.000
430	A	2040	HIS	0	0.005	-0.012	95.843	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2041	GLY	0	0.043	0.018	95.400	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2042	LEU	0	-0.021	-0.010	96.187	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2043	ARG	1	0.747	0.855	99.357	0.020	0.020	0.000	0.000	0.000	0.000
434	A	2044	GLN	0	0.045	0.010	99.334	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2045	ASP	-1	-0.797	-0.863	99.768	-0.021	-0.021	0.000	0.000	0.000	0.000
436	A	2046	ALA	0	-0.040	-0.010	95.347	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2047	GLN	0	-0.014	-0.020	92.106	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2048	GLN	0	-0.050	-0.042	86.879	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2049	GLU	-1	-0.785	-0.896	85.805	-0.028	-0.028	0.000	0.000	0.000	0.000
440	A	2050	ASP	-1	-0.808	-0.875	88.717	-0.023	-0.023	0.000	0.000	0.000	0.000
441	A	2051	PHE	0	-0.096	-0.056	88.778	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2052	GLY	0	0.069	0.032	85.687	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	2053	ILE	0	-0.005	0.004	84.467	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	2054	PHE	0	-0.023	-0.031	84.271	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	2055	GLN	0	-0.018	-0.013	81.217	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2056	ALA	0	0.048	0.029	80.260	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	2057	TRP	0	-0.057	-0.028	78.245	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2058	ALA	0	-0.004	0.012	78.886	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	2059	GLU	-1	-0.830	-0.917	76.553	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	2060	ALA	0	-0.066	-0.027	74.852	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	2061	THR	0	-0.096	-0.068	74.351	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	2062	GLY	0	-0.023	-0.005	72.750	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	2063	ALA	0	-0.067	-0.024	73.699	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2064	TYR	0	-0.045	-0.043	76.551	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2065	VAL	0	0.071	0.036	72.731	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	2066	PRO	0	0.028	0.009	75.672	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2067	GLY	0	-0.007	0.004	75.594	0.001	0.001	0.000	0.000	0.000	0.000
458	A	2068	ARG	1	0.759	0.866	72.617	0.038	0.038	0.000	0.000	0.000	0.000
459	A	2069	ASP	-1	-0.814	-0.884	75.676	-0.037	-0.037	0.000	0.000	0.000	0.000
460	A	2070	LYS	1	0.944	0.968	78.603	0.032	0.032	0.000	0.000	0.000	0.000
461	A	2071	PRO	0	0.021	0.021	82.406	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2072	ASP	-1	-0.801	-0.881	84.267	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	2073	LEU	0	0.063	0.040	86.168	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2074	PRO	0	-0.013	-0.008	88.426	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2075	THR	0	-0.063	-0.069	84.138	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2076	TRP	0	0.036	0.022	82.185	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2077	LYS	1	0.833	0.933	85.379	0.024	0.024	0.000	0.000	0.000	0.000
468	A	2078	ARG	1	0.881	0.948	87.436	0.027	0.027	0.000	0.000	0.000	0.000
469	A	2079	ASN	0	0.027	0.004	82.024	0.001	0.001	0.000	0.000	0.000	0.000
470	A	2080	PHE	0	0.046	0.041	84.048	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2081	ARG	1	0.951	0.977	85.457	0.025	0.025	0.000	0.000	0.000	0.000
472	A	2082	SER	0	-0.084	-0.078	86.107	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2083	ALA	0	-0.039	-0.001	82.587	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2084	LEU	0	-0.001	-0.008	84.358	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2085	ASN	0	-0.091	-0.052	86.913	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2086	ARG	1	0.970	0.988	85.225	0.028	0.028	0.000	0.000	0.000	0.000
477	A	2087	LYS	1	0.915	0.968	79.993	0.030	0.030	0.000	0.000	0.000	0.000
478	A	2088	GLU	-1	-0.899	-0.944	86.147	-0.025	-0.025	0.000	0.000	0.000	0.000
479	A	2089	GLY	0	0.060	0.032	85.868	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	2090	LEU	0	-0.057	-0.028	86.500	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2091	ARG	1	0.961	0.990	88.924	0.022	0.022	0.000	0.000	0.000	0.000
482	A	2092	LEU	0	-0.004	-0.008	92.295	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2093	ALA	0	-0.030	-0.013	95.010	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2094	GLU	-1	-0.796	-0.884	97.525	-0.019	-0.019	0.000	0.000	0.000	0.000
485	A	2095	ASP	-1	-0.804	-0.901	98.265	-0.022	-0.022	0.000	0.000	0.000	0.000
486	A	2096	ARG	1	0.896	0.938	99.922	0.020	0.020	0.000	0.000	0.000	0.000
487	A	2097	SER	0	-0.038	-0.017	98.347	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2098	LYS	1	0.893	0.944	100.062	0.020	0.020	0.000	0.000	0.000	0.000
489	A	2099	ASP	-1	-0.817	-0.893	103.187	-0.018	-0.018	0.000	0.000	0.000	0.000
490	A	2100	PRO	0	0.002	-0.018	103.682	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2101	HIS	0	0.004	0.016	104.734	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2102	ASP	-1	-0.759	-0.840	99.327	-0.021	-0.021	0.000	0.000	0.000	0.000
493	A	2103	PRO	0	-0.035	-0.005	98.518	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2104	HIS	0	-0.017	-0.007	96.232	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	2105	LYS	1	0.767	0.878	94.620	0.022	0.022	0.000	0.000	0.000	0.000
496	A	2106	ILE	0	0.024	0.014	94.755	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2107	TYR	0	-0.004	-0.006	90.996	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2108	GLU	-1	-0.788	-0.870	91.659	-0.022	-0.022	0.000	0.000	0.000	0.000
499	A	2109	PHE	0	-0.044	-0.020	86.603	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2110	VAL	0	0.002	-0.003	89.060	0.001	0.001	0.000	0.000	0.000	0.000
501	A	2111	ASN	0	0.008	0.020	83.591	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)