FMO DATABASE

FMODB ID: QNVZY

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	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	501
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8211019.921887
FMO2-HF: Nuclear repulsion	8010927.096789
FMO2-HF: Total energy	-200092.825098
FMO2-MP2: Total energy	-200677.608616

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.
0.324	5.547	1.838	-3.547	-3.515	-0.013

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 : 0.060 / q_NPA : 0.036

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	-0.003	-0.002	3.781	-0.600	2.149	-0.026	-1.626	-1.098	0.004
4	A	22	GLU	-1	-0.791	-0.872	7.133	-0.606	-0.606	0.000	0.000	0.000	0.000
5	A	23	ILE	0	-0.026	-0.008	9.906	0.136	0.136	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.041	-0.025	11.912	0.038	0.038	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.757	-0.825	15.172	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	26	GLN	0	0.081	0.037	17.247	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	27	PRO	0	0.005	0.011	19.678	0.035	0.035	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.946	0.972	22.447	0.145	0.145	0.000	0.000	0.000	0.000
11	A	29	GLN	0	0.025	0.002	24.938	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.907	0.960	27.203	0.170	0.170	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.111	0.056	30.812	0.000	0.000	0.000	0.000	0.000	0.000
14	A	32	MET	0	-0.056	-0.011	28.866	0.005	0.005	0.000	0.000	0.000	0.000
15	A	33	ARG	1	0.886	0.956	32.123	0.099	0.099	0.000	0.000	0.000	0.000
16	A	34	PHE	0	0.016	0.000	29.124	0.001	0.001	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.870	0.914	32.952	0.122	0.122	0.000	0.000	0.000	0.000
18	A	36	TYR	0	0.061	0.029	34.340	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	37	LYS	1	1.039	1.016	34.995	0.119	0.119	0.000	0.000	0.000	0.000
20	A	38	CYS	0	-0.060	-0.034	37.195	0.003	0.003	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.777	-0.848	38.095	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	40	GLY	0	0.015	0.008	36.460	0.005	0.005	0.000	0.000	0.000	0.000
23	A	41	ARG	1	0.936	0.965	36.560	0.071	0.071	0.000	0.000	0.000	0.000
24	A	42	SER	0	0.026	0.035	34.875	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.026	-0.033	33.909	0.004	0.004	0.000	0.000	0.000	0.000
26	A	44	GLY	0	-0.003	0.004	31.729	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	45	SER	0	-0.020	-0.014	26.211	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	46	ILE	0	0.013	-0.006	23.363	0.008	0.008	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.006	-0.002	24.706	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.005	0.019	22.962	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	49	GLU	-1	-0.919	-0.984	21.535	-0.265	-0.265	0.000	0.000	0.000	0.000
32	A	50	ARG	1	0.855	0.898	20.587	0.192	0.192	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.040	-0.013	25.846	0.017	0.017	0.000	0.000	0.000	0.000
34	A	52	THR	0	-0.014	-0.014	28.038	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	53	ASP	-1	-0.919	-0.961	31.720	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.031	-0.019	33.497	0.002	0.002	0.000	0.000	0.000	0.000
37	A	55	THR	0	-0.030	-0.013	28.425	0.007	0.007	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.870	0.961	26.625	0.137	0.137	0.000	0.000	0.000	0.000
39	A	57	THR	0	-0.034	-0.034	23.098	0.009	0.009	0.000	0.000	0.000	0.000
40	A	58	HIS	0	0.031	-0.018	21.539	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	59	PRO	0	0.022	0.022	18.969	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	60	THR	0	-0.046	-0.024	14.809	0.031	0.031	0.000	0.000	0.000	0.000
43	A	61	ILE	0	-0.013	0.010	10.605	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.842	0.896	8.857	0.428	0.428	0.000	0.000	0.000	0.000
45	A	63	ILE	0	-0.018	-0.016	4.305	-0.429	-0.409	-0.001	-0.008	-0.011	0.000
46	A	64	ASN	0	-0.013	0.008	4.603	0.957	1.049	-0.001	-0.026	-0.065	0.000
47	A	65	GLY	0	0.025	-0.001	2.624	-1.775	-0.504	1.785	-1.637	-1.420	-0.014
48	A	66	TYR	0	-0.019	-0.040	3.510	1.510	2.080	0.030	-0.209	-0.392	-0.002
49	A	67	THR	0	-0.053	-0.027	5.226	-0.618	-0.633	-0.001	-0.003	0.019	0.000
50	A	68	GLY	0	0.085	0.056	8.818	0.114	0.114	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.001	0.003	11.011	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	70	GLY	0	0.028	0.013	10.668	0.066	0.066	0.000	0.000	0.000	0.000
53	A	71	THR	0	-0.022	-0.014	11.385	0.022	0.022	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.014	-0.014	11.383	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.880	0.930	13.578	0.430	0.430	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.052	-0.017	15.366	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	75	SER	0	0.031	0.013	17.589	0.061	0.061	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.012	-0.001	20.153	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	77	VAL	0	-0.019	-0.003	20.029	0.008	0.008	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.014	-0.022	22.990	0.023	0.023	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.885	0.945	23.773	0.208	0.208	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.807	-0.905	24.319	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	81	PRO	0	-0.004	-0.024	23.258	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	82	PRO	0	0.118	0.096	23.031	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	83	HIS	1	0.863	0.929	20.187	0.450	0.450	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.800	0.906	21.814	0.204	0.204	0.000	0.000	0.000	0.000
67	A	85	PRO	0	0.046	0.026	23.093	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	86	HIS	0	-0.047	-0.029	24.382	0.024	0.024	0.000	0.000	0.000	0.000
69	A	87	PRO	0	0.010	-0.006	26.837	0.003	0.003	0.000	0.000	0.000	0.000
70	A	88	HIS	0	-0.043	-0.017	28.818	0.013	0.013	0.000	0.000	0.000	0.000
71	A	89	GLU	-1	-0.833	-0.893	27.049	-0.175	-0.175	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.027	0.003	22.344	0.010	0.010	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.049	-0.032	25.836	0.012	0.012	0.000	0.000	0.000	0.000
74	A	92	GLY	0	0.068	0.025	26.955	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	93	LYS	1	0.821	0.871	22.763	0.110	0.110	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.769	-0.874	21.939	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	95	CYS	0	-0.066	0.002	22.806	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	96	ARG	1	0.861	0.913	21.524	0.216	0.216	0.000	0.000	0.000	0.000
79	A	97	ASP	-1	-0.912	-0.961	25.538	-0.175	-0.175	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.018	0.010	26.506	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	99	PHE	0	-0.071	-0.035	20.744	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	100	TYR	0	0.012	0.000	17.406	0.021	0.021	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.764	-0.855	17.520	-0.338	-0.338	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.000	0.016	17.235	0.042	0.042	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.858	-0.916	15.904	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	104	LEU	0	-0.055	-0.010	9.471	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	105	CYS	0	-0.056	-0.031	13.854	0.042	0.042	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.003	-0.017	13.195	0.011	0.011	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.837	-0.920	13.306	0.273	0.273	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.924	0.969	13.407	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	109	CYS	0	0.016	0.015	8.471	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	110	ILE	0	-0.025	-0.014	9.647	-0.166	-0.166	0.000	0.000	0.000	0.000
93	A	111	HIS	0	-0.022	-0.014	10.382	0.028	0.028	0.000	0.000	0.000	0.000
94	A	112	SER	0	0.010	0.012	14.071	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	113	PHE	0	0.047	0.013	13.890	0.014	0.014	0.000	0.000	0.000	0.000
96	A	114	GLN	0	0.028	0.006	19.588	0.001	0.001	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.054	-0.026	23.084	0.023	0.023	0.000	0.000	0.000	0.000
98	A	116	LEU	0	0.058	0.041	19.698	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	GLY	0	0.077	0.049	24.391	0.007	0.007	0.000	0.000	0.000	0.000
100	A	118	ILE	0	-0.002	0.005	25.708	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	119	GLN	0	-0.062	-0.050	28.476	0.024	0.024	0.000	0.000	0.000	0.000
102	A	120	CYS	0	-0.030	-0.018	31.170	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.014	0.005	33.183	0.013	0.013	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.791	0.869	35.123	0.102	0.102	0.000	0.000	0.000	0.000
105	A	123	LYS	1	1.021	0.991	38.134	0.127	0.127	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.935	0.966	39.512	0.087	0.087	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.762	-0.859	37.955	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.004	0.007	33.875	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.802	-0.881	34.680	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.033	0.009	34.944	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ALA	0	0.006	0.007	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	130	ILE	0	0.001	0.001	28.643	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	131	SER	0	-0.005	0.002	30.101	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	132	GLN	0	0.051	0.029	29.927	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.832	0.906	25.761	0.196	0.196	0.000	0.000	0.000	0.000
116	A	134	ILE	0	-0.003	0.002	25.941	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	135	GLN	0	-0.048	-0.018	27.096	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	THR	0	-0.014	-0.013	25.390	0.001	0.001	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.043	-0.017	21.825	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	138	ASN	0	-0.011	0.011	21.059	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	139	ASN	0	0.004	-0.029	20.603	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	140	PRO	0	-0.007	0.005	16.359	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	141	PHE	0	-0.017	-0.021	15.464	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	142	GLN	0	-0.032	-0.008	18.352	0.029	0.029	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.002	0.005	20.742	0.021	0.021	0.000	0.000	0.000	0.000
126	A	144	PRO	0	0.059	0.029	23.480	0.015	0.015	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.016	-0.022	26.386	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	GLU	-1	-0.935	-0.948	29.306	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	147	GLU	-1	-0.811	-0.920	27.459	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	148	GLN	0	-0.107	-0.051	26.619	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	149	ARG	1	0.818	0.887	28.927	0.158	0.158	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.078	0.039	32.607	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	151	ASP	-1	-0.955	-0.965	33.515	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	152	TYR	0	0.001	-0.014	28.317	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	153	ASP	-1	-0.817	-0.900	30.822	-0.180	-0.180	0.000	0.000	0.000	0.000
136	A	154	LEU	0	-0.057	-0.035	31.117	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.020	-0.013	32.878	0.012	0.012	0.000	0.000	0.000	0.000
138	A	156	ALA	0	0.025	0.015	28.452	0.000	0.000	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.043	-0.003	25.005	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.905	0.959	20.579	0.408	0.408	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.015	0.013	18.704	0.008	0.008	0.000	0.000	0.000	0.000
142	A	160	CYS	0	-0.020	-0.011	15.764	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	161	PHE	0	-0.005	-0.001	12.382	0.058	0.058	0.000	0.000	0.000	0.000
144	A	162	GLN	0	0.030	-0.006	11.691	-0.122	-0.122	0.000	0.000	0.000	0.000
145	A	163	VAL	0	0.031	0.019	7.671	0.148	0.148	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.047	-0.032	8.430	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	165	VAL	0	0.031	0.029	4.238	0.117	0.190	-0.001	-0.006	-0.065	0.000
148	A	166	ARG	1	0.921	0.947	7.191	-0.248	-0.248	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.924	-0.943	6.855	1.148	1.148	0.000	0.000	0.000	0.000
150	A	168	PRO	0	0.003	-0.024	7.171	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.014	0.009	10.108	-0.239	-0.239	0.000	0.000	0.000	0.000
152	A	170	GLY	0	0.013	0.012	13.023	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	171	ARG	1	0.952	0.967	11.975	-0.285	-0.285	0.000	0.000	0.000	0.000
154	A	172	PRO	0	0.026	0.022	10.869	0.078	0.078	0.000	0.000	0.000	0.000
155	A	173	LEU	0	0.033	0.013	4.019	-0.020	0.062	-0.001	-0.010	-0.071	0.000
156	A	174	ARG	1	0.939	0.979	7.026	0.426	0.426	0.000	0.000	0.000	0.000
157	A	175	LEU	0	-0.026	0.005	3.067	-0.468	-0.087	0.054	-0.022	-0.412	-0.001
158	A	176	PRO	0	0.003	-0.011	5.839	0.525	0.525	0.000	0.000	0.000	0.000
159	A	177	PRO	0	-0.003	0.014	8.693	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.002	0.003	9.819	0.011	0.011	0.000	0.000	0.000	0.000
161	A	179	LEU	0	-0.043	-0.025	12.632	0.132	0.132	0.000	0.000	0.000	0.000
162	A	180	SER	0	0.006	0.005	16.213	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	181	HIS	0	-0.022	-0.002	18.211	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	182	PRO	0	-0.059	-0.037	21.415	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	183	ILE	0	-0.003	-0.001	22.796	0.011	0.011	0.000	0.000	0.000	0.000
166	A	184	PHE	0	-0.033	-0.032	26.346	0.000	0.000	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.807	-0.896	30.129	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	186	ASN	0	0.044	0.006	32.864	0.006	0.006	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.733	0.841	35.076	0.122	0.122	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.030	-0.004	36.225	0.008	0.008	0.000	0.000	0.000	0.000
171	A	189	PRO	0	-0.016	-0.029	38.230	0.000	0.000	0.000	0.000	0.000	0.000
172	A	190	ASN	0	-0.025	0.002	37.277	0.005	0.005	0.000	0.000	0.000	0.000
173	A	191	THR	0	0.001	-0.013	32.938	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	192	ALA	0	-0.025	0.011	34.507	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.890	-0.959	33.429	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	194	LEU	0	-0.059	-0.010	36.495	0.009	0.009	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.888	0.913	39.084	0.085	0.085	0.000	0.000	0.000	0.000
178	A	196	ILE	0	-0.006	0.013	41.584	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	CYS	0	-0.087	-0.042	44.817	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	198	ARG	1	0.971	0.975	47.093	0.054	0.054	0.000	0.000	0.000	0.000
181	A	199	VAL	0	-0.009	0.003	49.610	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	ASN	0	-0.056	-0.006	52.306	0.003	0.003	0.000	0.000	0.000	0.000
183	A	201	ARG	1	0.831	0.897	55.346	0.046	0.046	0.000	0.000	0.000	0.000
184	A	202	ASN	0	0.004	0.004	51.947	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	SER	0	0.003	-0.001	53.343	0.000	0.000	0.000	0.000	0.000	0.000
186	A	204	GLY	0	0.021	0.000	55.972	0.000	0.000	0.000	0.000	0.000	0.000
187	A	205	SER	0	0.081	0.051	57.735	0.000	0.000	0.000	0.000	0.000	0.000
188	A	206	CYS	0	-0.026	-0.004	56.723	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	207	LEU	0	0.040	0.022	57.164	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	GLY	0	-0.046	-0.011	56.824	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.033	-0.031	57.159	0.002	0.002	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.803	-0.875	57.734	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.871	-0.939	57.366	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	212	ILE	0	-0.044	-0.016	52.913	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.001	-0.013	54.984	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	LEU	0	0.019	0.006	47.201	0.001	0.001	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.016	-0.012	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	CYS	0	-0.024	-0.016	45.298	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.754	-0.859	42.117	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	218	LYS	1	0.856	0.900	43.011	0.090	0.090	0.000	0.000	0.000	0.000
201	A	219	VAL	0	0.071	0.060	42.778	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.009	-0.020	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	LYS	1	0.833	0.902	45.219	0.079	0.079	0.000	0.000	0.000	0.000
204	A	222	GLU	-1	-0.819	-0.901	45.905	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	223	ASP	-1	-0.836	-0.891	40.300	-0.123	-0.123	0.000	0.000	0.000	0.000
206	A	224	ILE	0	-0.042	-0.021	42.724	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	225	GLU	-1	-0.804	-0.869	43.303	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	226	VAL	0	0.015	0.013	44.560	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	227	TYR	0	-0.080	-0.096	39.386	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	PHE	0	0.028	-0.001	44.260	0.000	0.000	0.000	0.000	0.000	0.000
211	A	229	THR	0	0.028	0.017	41.143	0.000	0.000	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.063	0.018	43.299	0.004	0.004	0.000	0.000	0.000	0.000
213	A	231	PRO	0	-0.025	-0.027	43.125	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	232	GLY	0	-0.001	0.025	42.679	0.002	0.002	0.000	0.000	0.000	0.000
215	A	233	TRP	0	0.022	-0.007	43.654	0.003	0.003	0.000	0.000	0.000	0.000
216	A	234	GLU	-1	-0.881	-0.914	40.672	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.014	0.007	45.300	0.003	0.003	0.000	0.000	0.000	0.000
218	A	236	ARG	1	0.871	0.911	45.175	0.083	0.083	0.000	0.000	0.000	0.000
219	A	237	GLY	0	0.020	0.029	48.459	0.003	0.003	0.000	0.000	0.000	0.000
220	A	238	SER	0	-0.025	-0.009	50.793	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	PHE	0	-0.011	-0.031	48.059	0.003	0.003	0.000	0.000	0.000	0.000
222	A	240	SER	0	0.006	-0.001	52.719	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	241	GLN	0	0.064	0.000	50.227	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	242	ALA	0	-0.073	-0.034	52.769	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	243	ASP	-1	-0.785	-0.861	54.493	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	244	VAL	0	-0.027	0.003	49.214	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	HIS	0	0.026	-0.008	52.488	0.000	0.000	0.000	0.000	0.000	0.000
228	A	246	ARG	1	0.894	0.915	52.334	0.058	0.058	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.042	-0.027	45.738	0.000	0.000	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.042	0.038	47.517	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	249	ALA	0	0.024	0.023	49.344	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	ILE	0	-0.010	0.017	47.384	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.014	0.015	51.933	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	PHE	0	-0.012	-0.013	51.277	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	253	ARG	1	0.798	0.888	54.685	0.056	0.056	0.000	0.000	0.000	0.000
236	A	254	THR	0	0.032	0.019	53.519	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	PRO	0	0.028	0.040	50.307	0.002	0.002	0.000	0.000	0.000	0.000
238	A	256	PRO	0	0.055	0.026	53.562	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	TYR	0	-0.019	-0.008	49.892	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	258	ALA	0	-0.038	-0.021	50.499	0.001	0.001	0.000	0.000	0.000	0.000
241	A	259	ASP	-1	-0.837	-0.914	52.628	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	260	PRO	0	-0.043	-0.016	55.538	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	SER	0	-0.052	-0.046	58.580	0.002	0.002	0.000	0.000	0.000	0.000
244	A	262	LEU	0	-0.017	0.014	55.717	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	GLN	0	-0.004	-0.004	59.442	0.002	0.002	0.000	0.000	0.000	0.000
246	A	264	ALA	0	-0.020	-0.022	57.686	0.001	0.001	0.000	0.000	0.000	0.000
247	A	265	PRO	0	0.007	0.005	55.868	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	266	VAL	0	-0.005	0.006	50.406	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.828	0.889	46.934	0.048	0.048	0.000	0.000	0.000	0.000
250	A	268	VAL	0	-0.029	0.000	47.044	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	269	SER	0	-0.001	0.000	42.227	0.001	0.001	0.000	0.000	0.000	0.000
252	A	270	MET	0	-0.025	0.004	45.072	0.000	0.000	0.000	0.000	0.000	0.000
253	A	271	GLN	0	-0.023	-0.029	38.545	0.000	0.000	0.000	0.000	0.000	0.000
254	A	272	LEU	0	0.034	0.020	42.079	0.001	0.001	0.000	0.000	0.000	0.000
255	A	273	ARG	1	0.893	0.937	38.447	0.104	0.104	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.856	0.938	36.356	0.139	0.139	0.000	0.000	0.000	0.000
257	A	275	PRO	0	-0.042	-0.019	38.115	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	276	SER	0	-0.092	-0.088	37.628	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.844	-0.932	32.970	-0.165	-0.165	0.000	0.000	0.000	0.000
260	A	278	ARG	1	0.847	0.923	33.414	0.134	0.134	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.813	-0.872	33.653	-0.139	-0.139	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.008	-0.016	35.097	0.009	0.009	0.000	0.000	0.000	0.000
263	A	281	SER	0	0.006	0.008	36.360	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.907	-0.952	35.935	-0.103	-0.103	0.000	0.000	0.000	0.000
265	A	283	PRO	0	-0.026	-0.009	38.977	0.003	0.003	0.000	0.000	0.000	0.000
266	A	284	MET	0	-0.047	-0.021	42.000	0.003	0.003	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.835	-0.905	45.624	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	286	PHE	0	0.015	-0.012	47.721	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	GLN	0	-0.026	0.005	50.270	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	288	TYR	0	-0.022	-0.019	51.089	0.000	0.000	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.017	-0.018	55.279	0.001	0.001	0.000	0.000	0.000	0.000
272	A	290	PRO	0	0.013	-0.012	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.923	-0.947	61.502	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	1008	ALA	0	0.009	-0.001	59.598	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1009	ALA	0	0.012	0.002	61.260	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1010	PRO	0	0.043	0.024	58.386	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1011	ARG	1	0.920	0.968	56.938	0.062	0.062	0.000	0.000	0.000	0.000
278	A	1012	VAL	0	0.075	0.032	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1013	LEU	0	-0.023	-0.021	54.201	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1014	PHE	0	0.037	0.013	58.828	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1015	GLY	0	0.041	0.017	58.538	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1016	GLU	-1	-0.953	-0.974	55.909	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	1017	TRP	0	-0.006	-0.004	58.713	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1018	LEU	0	0.009	0.001	62.164	0.002	0.002	0.000	0.000	0.000	0.000
285	A	1019	LEU	0	0.002	-0.001	58.270	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1020	GLY	0	0.022	0.025	62.309	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1021	GLU	-1	-0.836	-0.905	63.457	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	1022	ILE	0	-0.038	0.000	64.306	0.002	0.002	0.000	0.000	0.000	0.000
289	A	1023	SER	0	-0.078	-0.036	63.696	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1024	SER	0	-0.037	-0.027	66.298	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1025	GLY	0	0.033	0.026	68.661	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1026	CYS	0	-0.057	-0.021	71.551	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1027	TYR	0	-0.055	-0.062	70.328	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1028	GLU	-1	-0.787	-0.877	74.275	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	1029	GLY	0	-0.010	0.001	75.721	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1030	LEU	0	-0.081	-0.055	68.801	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1031	GLN	0	0.015	0.011	70.106	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1032	TRP	0	0.018	-0.020	61.431	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1033	LEU	0	-0.054	-0.030	67.174	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1034	ASP	-1	-0.737	-0.874	63.037	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	1035	GLU	-1	-0.879	-0.944	64.130	-0.044	-0.044	0.000	0.000	0.000	0.000
302	A	1036	ALA	0	-0.047	-0.013	59.387	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1037	ARG	1	0.868	0.953	60.093	0.047	0.047	0.000	0.000	0.000	0.000
304	A	1038	THR	0	-0.024	-0.030	58.492	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	1039	CYS	0	-0.043	-0.022	61.044	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1040	PHE	0	-0.006	-0.004	62.814	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1041	ARG	1	0.766	0.857	67.202	0.036	0.036	0.000	0.000	0.000	0.000
308	A	1042	VAL	0	-0.012	-0.009	68.665	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1043	PRO	0	0.048	0.042	71.621	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1044	TRP	0	-0.015	-0.056	70.200	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1045	LYS	1	0.869	0.934	76.247	0.030	0.030	0.000	0.000	0.000	0.000
312	A	1046	HIS	0	0.008	-0.006	79.685	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1047	PHE	0	0.042	-0.013	77.252	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1048	ALA	0	0.001	0.011	82.088	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1049	ARG	1	0.784	0.874	84.392	0.030	0.030	0.000	0.000	0.000	0.000
316	A	1050	LYS	1	1.005	0.981	86.835	0.024	0.024	0.000	0.000	0.000	0.000
317	A	1051	ASP	-1	-0.778	-0.840	87.147	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	1052	LEU	0	-0.092	-0.033	81.312	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1053	SER	0	0.019	-0.014	83.629	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1054	GLU	-1	-0.795	-0.902	80.183	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	1055	ALA	0	0.055	0.032	79.455	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1056	ASP	-1	-0.824	-0.867	78.438	-0.032	-0.032	0.000	0.000	0.000	0.000
323	A	1057	ALA	0	-0.061	-0.050	77.264	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	1058	ARG	1	0.812	0.888	75.385	0.033	0.033	0.000	0.000	0.000	0.000
325	A	1059	ILE	0	0.072	0.032	68.721	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1060	PHE	0	-0.054	-0.032	71.328	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1061	LYS	1	0.890	0.942	72.509	0.032	0.032	0.000	0.000	0.000	0.000
328	A	1062	ALA	0	0.015	0.023	70.856	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1063	TRP	0	-0.004	-0.006	62.605	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1064	ALA	0	-0.050	-0.030	68.806	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	1065	VAL	0	0.001	-0.002	70.722	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1066	ALA	0	0.009	0.021	66.410	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1067	ARG	1	0.780	0.893	60.961	0.051	0.051	0.000	0.000	0.000	0.000
334	A	1068	GLY	0	0.023	0.017	67.156	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1069	ARG	1	0.865	0.950	67.125	0.045	0.045	0.000	0.000	0.000	0.000
336	A	1070	TRP	0	0.062	0.008	72.165	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1071	PRO	0	0.017	0.023	74.384	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1072	PRO	0	-0.005	-0.004	74.010	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1073	SER	0	0.008	-0.004	76.114	0.001	0.001	0.000	0.000	0.000	0.000
340	A	1074	SER	0	0.009	-0.015	78.524	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1075	ARG	1	0.963	1.014	71.826	0.036	0.036	0.000	0.000	0.000	0.000
342	A	1076	GLY	0	0.051	0.021	79.245	0.001	0.001	0.000	0.000	0.000	0.000
343	A	1077	GLY	0	-0.030	-0.025	81.422	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	1078	GLY	0	0.052	-0.024	83.819	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1079	PRO	0	-0.123	-0.017	84.124	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1080	PRO	0	0.070	0.055	81.768	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1081	PRO	0	0.017	0.013	82.479	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1082	GLU	-1	-0.830	-0.921	84.340	-0.029	-0.029	0.000	0.000	0.000	0.000
349	A	1083	ALA	0	-0.030	-0.001	84.532	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1084	GLU	-1	-0.781	-0.897	80.699	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	1085	THR	0	-0.031	-0.030	81.405	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1086	ALA	0	-0.034	-0.006	83.033	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1087	GLU	-1	-0.889	-0.953	77.390	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	1088	ARG	1	0.921	0.966	77.460	0.030	0.030	0.000	0.000	0.000	0.000
355	A	1089	ALA	0	0.016	0.011	77.107	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1090	GLY	0	0.040	0.017	74.975	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	1091	TRP	0	0.017	0.003	73.158	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	1092	LYS	1	0.873	0.978	72.276	0.035	0.035	0.000	0.000	0.000	0.000
359	A	1093	THR	0	-0.036	-0.022	71.685	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	1094	ASN	0	0.006	0.006	68.943	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	1095	PHE	0	0.051	0.027	67.471	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	1096	ARG	1	0.966	0.980	67.067	0.041	0.041	0.000	0.000	0.000	0.000
363	A	1097	CYS	0	-0.089	-0.060	66.135	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	1098	ALA	0	0.023	0.022	63.323	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	1099	LEU	0	0.026	0.034	62.100	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	1100	ARG	1	0.972	0.974	61.802	0.052	0.052	0.000	0.000	0.000	0.000
367	A	1101	SER	0	-0.108	-0.059	59.718	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1102	THR	0	-0.007	-0.027	57.577	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	1103	ARG	1	0.915	0.967	54.086	0.066	0.066	0.000	0.000	0.000	0.000
370	A	1104	ARG	1	0.961	0.996	54.363	0.066	0.066	0.000	0.000	0.000	0.000
371	A	1105	PHE	0	-0.012	-0.005	57.284	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1106	VAL	0	0.033	0.024	59.214	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1107	MET	0	-0.042	-0.009	62.066	0.002	0.002	0.000	0.000	0.000	0.000
374	A	1108	LEU	0	0.011	0.017	63.383	0.000	0.000	0.000	0.000	0.000	0.000
375	A	1109	ARG	1	0.978	0.983	66.817	0.043	0.043	0.000	0.000	0.000	0.000
376	A	1110	ASP	-1	-0.717	-0.820	70.596	-0.039	-0.039	0.000	0.000	0.000	0.000
377	A	1111	ASN	0	0.067	0.041	72.943	0.000	0.000	0.000	0.000	0.000	0.000
378	A	1112	SER	0	-0.094	-0.063	75.767	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1113	GLY	0	0.030	0.005	77.451	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1114	ASP	-1	-0.869	-0.952	79.227	-0.033	-0.033	0.000	0.000	0.000	0.000
381	A	1115	PRO	0	-0.035	-0.023	82.075	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1116	ALA	0	-0.052	-0.014	83.785	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1117	ASP	-1	-0.747	-0.833	78.593	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	1118	GLN	0	-0.027	0.008	79.039	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1119	HIS	0	-0.051	-0.057	73.229	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	1120	LYS	1	0.743	0.871	70.620	0.040	0.040	0.000	0.000	0.000	0.000
387	A	1121	VAL	0	0.015	0.005	67.801	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1122	TYR	0	-0.037	-0.035	64.366	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1123	ALA	0	0.071	0.040	61.310	0.001	0.001	0.000	0.000	0.000	0.000
390	A	1124	LEU	0	-0.028	-0.016	57.564	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1125	SER	0	-0.047	-0.047	54.929	0.001	0.001	0.000	0.000	0.000	0.000
392	A	1126	GLY	0	-0.018	0.002	53.609	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	1127	SER	0	-0.006	-0.003	54.078	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1128	LEU	0	0.056	0.013	56.062	0.001	0.001	0.000	0.000	0.000	0.000
395	A	1129	SER	0	-0.058	-0.006	57.346	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1130	SER	0	0.030	0.003	59.503	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	1131	ASP	-1	-0.907	-0.949	61.907	-0.052	-0.052	0.000	0.000	0.000	0.000
398	A	1132	SER	0	-0.052	-0.021	64.621	0.002	0.002	0.000	0.000	0.000	0.000
399	A	2009	LEU	0	0.060	0.015	79.752	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2010	PRO	0	0.002	-0.018	76.787	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2011	TRP	0	0.063	0.049	76.277	0.001	0.001	0.000	0.000	0.000	0.000
402	A	2012	LEU	0	0.056	0.025	78.543	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2013	VAL	0	-0.002	0.005	80.592	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2014	SER	0	-0.044	-0.026	77.630	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2015	GLN	0	0.004	-0.014	78.339	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2016	LEU	0	-0.050	-0.017	81.756	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2017	ASP	-1	-0.875	-0.900	81.610	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	2018	LEU	0	-0.032	-0.015	78.012	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2019	GLY	0	-0.029	-0.011	82.451	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2020	GLN	0	0.002	0.002	81.604	0.001	0.001	0.000	0.000	0.000	0.000
411	A	2021	LEU	0	-0.044	-0.014	83.809	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2022	GLU	-1	-0.785	-0.894	86.491	-0.023	-0.023	0.000	0.000	0.000	0.000
413	A	2023	GLY	0	-0.042	-0.017	90.272	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2024	VAL	0	-0.069	-0.051	87.157	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2025	ALA	0	0.066	0.032	89.857	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2026	TRP	0	-0.018	-0.013	86.323	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2027	VAL	0	0.025	0.015	92.270	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2028	ASN	0	-0.009	0.016	93.722	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2029	LYS	1	0.995	1.005	92.030	0.020	0.020	0.000	0.000	0.000	0.000
420	A	2030	SER	0	-0.050	-0.063	90.822	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2031	ARG	1	0.804	0.884	83.942	0.026	0.026	0.000	0.000	0.000	0.000
422	A	2032	THR	0	0.042	0.019	89.023	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2033	ARG	1	0.871	0.963	90.307	0.021	0.021	0.000	0.000	0.000	0.000
424	A	2034	PHE	0	0.030	0.012	88.505	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2035	ARG	1	0.808	0.871	91.897	0.022	0.022	0.000	0.000	0.000	0.000
426	A	2036	ILE	0	-0.012	0.000	88.605	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2037	PRO	0	0.109	0.064	90.917	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2038	TRP	0	-0.017	-0.042	90.815	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	2039	LYS	1	0.916	0.975	95.149	0.022	0.022	0.000	0.000	0.000	0.000
430	A	2040	HIS	0	-0.047	-0.040	95.784	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2041	GLY	0	0.047	0.008	95.194	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2042	LEU	0	-0.035	-0.007	95.946	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2043	ARG	1	0.801	0.890	98.709	0.020	0.020	0.000	0.000	0.000	0.000
434	A	2044	GLN	0	0.062	0.023	98.898	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2045	ASP	-1	-0.804	-0.880	99.351	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	2046	ALA	0	-0.062	-0.033	95.283	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2047	GLN	0	-0.006	-0.010	91.900	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2048	GLN	0	-0.062	-0.040	86.956	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2049	GLU	-1	-0.813	-0.915	85.333	-0.027	-0.027	0.000	0.000	0.000	0.000
440	A	2050	ASP	-1	-0.826	-0.901	88.802	-0.023	-0.023	0.000	0.000	0.000	0.000
441	A	2051	PHE	0	-0.093	-0.061	88.609	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2052	GLY	0	0.113	0.058	85.957	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	2053	ILE	0	-0.001	0.002	84.671	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	2054	PHE	0	-0.050	-0.040	84.443	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	2055	GLN	0	-0.018	-0.014	81.223	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2056	ALA	0	0.040	0.029	80.392	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	2057	TRP	0	-0.037	-0.019	78.070	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2058	ALA	0	0.001	0.009	78.671	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	2059	GLU	-1	-0.792	-0.886	76.521	-0.034	-0.034	0.000	0.000	0.000	0.000
450	A	2060	ALA	0	-0.088	-0.030	74.853	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	2061	THR	0	-0.080	-0.068	74.101	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	2062	GLY	0	-0.075	-0.023	72.420	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	2063	ALA	0	-0.062	-0.025	73.308	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2064	TYR	0	-0.037	-0.035	76.565	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2065	VAL	0	0.045	0.023	72.593	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	2066	PRO	0	0.013	-0.004	75.393	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2067	GLY	0	-0.016	0.012	75.028	0.001	0.001	0.000	0.000	0.000	0.000
458	A	2068	ARG	1	0.870	0.925	71.706	0.038	0.038	0.000	0.000	0.000	0.000
459	A	2069	ASP	-1	-0.765	-0.896	75.280	-0.036	-0.036	0.000	0.000	0.000	0.000
460	A	2070	LYS	1	0.912	0.971	78.286	0.030	0.030	0.000	0.000	0.000	0.000
461	A	2071	PRO	0	0.027	0.024	82.002	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2072	ASP	-1	-0.806	-0.885	83.985	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	2073	LEU	0	0.052	0.024	85.776	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2074	PRO	0	-0.003	-0.006	88.254	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2075	THR	0	-0.047	-0.048	83.769	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2076	TRP	0	0.024	0.027	82.075	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2077	LYS	1	0.889	0.963	85.316	0.024	0.024	0.000	0.000	0.000	0.000
468	A	2078	ARG	1	0.903	0.951	87.376	0.027	0.027	0.000	0.000	0.000	0.000
469	A	2079	ASN	0	0.010	-0.001	82.078	0.001	0.001	0.000	0.000	0.000	0.000
470	A	2080	PHE	0	0.040	0.037	83.973	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2081	ARG	1	0.969	0.982	85.505	0.025	0.025	0.000	0.000	0.000	0.000
472	A	2082	SER	0	-0.121	-0.093	85.728	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2083	ALA	0	-0.038	-0.006	82.684	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2084	LEU	0	-0.004	-0.008	84.364	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2085	ASN	0	-0.059	-0.027	86.849	0.001	0.001	0.000	0.000	0.000	0.000
476	A	2086	ARG	1	0.969	0.996	85.746	0.028	0.028	0.000	0.000	0.000	0.000
477	A	2087	LYS	1	0.912	0.951	80.301	0.031	0.031	0.000	0.000	0.000	0.000
478	A	2088	GLU	-1	-0.924	-0.953	85.712	-0.026	-0.026	0.000	0.000	0.000	0.000
479	A	2089	GLY	0	0.064	0.044	86.117	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	2090	LEU	0	-0.070	-0.056	86.743	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2091	ARG	1	0.939	0.985	89.144	0.022	0.022	0.000	0.000	0.000	0.000
482	A	2092	LEU	0	-0.008	-0.016	92.380	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2093	ALA	0	0.014	0.015	95.132	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2094	GLU	-1	-0.823	-0.897	97.754	-0.019	-0.019	0.000	0.000	0.000	0.000
485	A	2095	ASP	-1	-0.812	-0.929	98.870	-0.022	-0.022	0.000	0.000	0.000	0.000
486	A	2096	ARG	1	0.875	0.957	100.322	0.019	0.019	0.000	0.000	0.000	0.000
487	A	2097	SER	0	-0.049	-0.016	98.372	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2098	LYS	1	0.933	0.944	99.993	0.020	0.020	0.000	0.000	0.000	0.000
489	A	2099	ASP	-1	-0.834	-0.910	103.076	-0.018	-0.018	0.000	0.000	0.000	0.000
490	A	2100	PRO	0	0.011	-0.005	103.316	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2101	HIS	0	0.009	0.025	104.513	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2102	ASP	-1	-0.776	-0.851	99.477	-0.021	-0.021	0.000	0.000	0.000	0.000
493	A	2103	PRO	0	-0.034	0.003	98.275	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2104	HIS	0	-0.067	-0.054	96.282	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2105	LYS	1	0.735	0.877	94.525	0.023	0.023	0.000	0.000	0.000	0.000
496	A	2106	ILE	0	0.013	-0.006	94.649	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2107	TYR	0	-0.035	-0.008	91.039	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2108	GLU	-1	-0.791	-0.918	91.108	-0.022	-0.022	0.000	0.000	0.000	0.000
499	A	2109	PHE	0	-0.048	-0.023	86.587	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2110	VAL	0	0.012	0.002	88.572	0.001	0.001	0.000	0.000	0.000	0.000
501	A	2111	ASN	0	0.014	0.022	83.171	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)