FMO DATABASE

FMODB ID: QNNJY

Calculation Name: 5KEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KEI

Chain ID: A

ChEMBL ID:

UniProt ID: A0R0V0

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	532
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10119482.500608
FMO2-HF: Nuclear repulsion	9924286.739854
FMO2-HF: Total energy	-195195.760754
FMO2-MP2: Total energy	-195774.207529

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:18:GLN)

Summations of interaction energy for fragment #1(A:18:GLN)

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.
-72.069	-69.841	22.79	-12.073	-12.941	0.01

Interaction energy analysis for fragmet #1(A:18:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.001

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	20	SER	0	0.014	0.006	3.662	0.729	2.563	-0.002	-0.745	-1.087	0.001
4	A	21	LEU	0	0.011	0.018	6.009	0.753	0.753	0.000	0.000	0.000	0.000
5	A	22	LEU	0	0.001	-0.020	7.913	0.535	0.535	0.000	0.000	0.000	0.000
6	A	23	ALA	0	-0.020	-0.006	8.818	0.225	0.225	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.038	0.042	10.482	0.106	0.106	0.000	0.000	0.000	0.000
8	A	25	PHE	0	0.014	0.005	12.587	0.033	0.033	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.002	0.001	14.205	0.120	0.120	0.000	0.000	0.000	0.000
10	A	27	PRO	0	0.009	0.011	16.034	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	28	PHE	0	0.006	-0.006	18.061	0.026	0.026	0.000	0.000	0.000	0.000
12	A	29	PRO	0	-0.012	0.001	21.216	0.044	0.044	0.000	0.000	0.000	0.000
13	A	30	ALA	0	0.045	0.023	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	31	GLU	-1	-0.869	-0.945	23.684	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.885	0.929	25.089	0.202	0.202	0.000	0.000	0.000	0.000
16	A	33	ALA	0	0.022	0.022	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	34	GLN	0	0.013	0.004	24.629	0.014	0.014	0.000	0.000	0.000	0.000
18	A	35	ALA	0	-0.007	0.001	26.732	0.006	0.006	0.000	0.000	0.000	0.000
19	A	36	TYR	0	0.076	0.036	25.534	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	37	ARG	1	0.816	0.908	23.259	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	38	ALA	0	-0.067	-0.028	27.506	0.006	0.006	0.000	0.000	0.000	0.000
22	A	39	ALA	0	-0.018	-0.002	31.121	0.004	0.004	0.000	0.000	0.000	0.000
23	A	40	GLY	0	-0.020	0.000	30.055	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	41	TYR	0	-0.064	-0.063	28.144	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	42	TRP	0	-0.025	-0.012	20.841	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	43	ARG	1	0.899	0.922	23.934	0.092	0.092	0.000	0.000	0.000	0.000
27	A	44	ASP	-1	-0.839	-0.910	20.980	0.066	0.066	0.000	0.000	0.000	0.000
28	A	45	GLN	0	-0.046	-0.010	20.138	0.050	0.050	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.056	0.027	14.541	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	47	LEU	0	0.036	0.014	17.280	0.037	0.037	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.811	-0.908	17.182	-0.202	-0.202	0.000	0.000	0.000	0.000
32	A	49	SER	0	-0.033	-0.024	19.234	0.052	0.052	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.030	0.025	22.122	0.041	0.041	0.000	0.000	0.000	0.000
34	A	51	LEU	0	0.003	0.023	21.421	0.028	0.028	0.000	0.000	0.000	0.000
35	A	52	ARG	1	0.800	0.861	19.001	0.107	0.107	0.000	0.000	0.000	0.000
36	A	53	THR	0	-0.048	-0.029	24.099	0.057	0.057	0.000	0.000	0.000	0.000
37	A	54	ALA	0	0.057	0.052	27.309	0.021	0.021	0.000	0.000	0.000	0.000
38	A	55	ALA	0	-0.011	-0.009	26.585	0.015	0.015	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.816	0.884	26.198	0.023	0.023	0.000	0.000	0.000	0.000
40	A	57	THR	0	-0.082	-0.036	30.249	0.022	0.022	0.000	0.000	0.000	0.000
41	A	58	TRP	0	0.005	0.012	30.991	0.004	0.004	0.000	0.000	0.000	0.000
42	A	59	PRO	0	0.004	0.014	31.428	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.901	-0.970	32.060	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	61	HIS	0	0.013	0.019	34.334	0.002	0.002	0.000	0.000	0.000	0.000
45	A	62	ILE	0	-0.041	-0.026	33.118	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	63	ALA	0	0.042	0.037	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	64	VAL	0	-0.020	-0.012	27.101	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	65	ILE	0	0.013	-0.003	30.485	0.017	0.017	0.000	0.000	0.000	0.000
49	A	66	ASP	-1	-0.774	-0.870	30.474	-0.356	-0.356	0.000	0.000	0.000	0.000
50	A	67	ALA	0	0.025	0.012	33.454	0.016	0.016	0.000	0.000	0.000	0.000
51	A	68	ASP	-1	-0.898	-0.935	33.281	-0.249	-0.249	0.000	0.000	0.000	0.000
52	A	69	HIS	1	0.780	0.887	30.070	0.315	0.315	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.980	0.988	32.430	0.185	0.185	0.000	0.000	0.000	0.000
54	A	71	HIS	0	-0.051	-0.022	28.257	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.001	-0.026	31.061	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	73	TYR	0	0.004	-0.013	27.852	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.024	0.003	27.328	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	75	GLU	-1	-0.882	-0.909	27.356	-0.163	-0.163	0.000	0.000	0.000	0.000
59	A	76	LEU	0	0.036	0.018	23.901	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	77	ASP	-1	-0.771	-0.871	23.034	-0.166	-0.166	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.938	0.970	21.998	0.090	0.090	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.020	-0.008	22.014	0.000	0.000	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.029	0.018	19.147	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.766	-0.852	17.572	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	82	ARG	0	0.006	0.019	17.284	0.007	0.007	0.000	0.000	0.000	0.000
66	A	83	ALA	0	0.045	0.017	17.074	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	84	ALA	0	-0.009	0.006	13.491	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	85	ALA	0	-0.057	-0.034	12.507	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.040	0.031	13.310	0.043	0.043	0.000	0.000	0.000	0.000
70	A	87	ILE	0	-0.028	-0.028	9.633	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	88	ALA	0	0.015	0.003	8.448	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	89	GLY	0	-0.036	-0.006	9.032	0.219	0.219	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.045	-0.017	10.155	0.114	0.114	0.000	0.000	0.000	0.000
74	A	91	GLY	0	-0.047	-0.020	6.895	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	92	ILE	0	-0.043	-0.006	4.764	-1.636	-1.584	-0.001	-0.002	-0.048	0.000
76	A	93	ARG	1	0.849	0.905	1.907	-30.889	-33.099	16.076	-6.537	-7.328	0.074
77	A	94	PRO	0	0.011	-0.006	4.128	-1.955	-1.672	-0.001	-0.026	-0.255	0.000
78	A	95	GLY	0	-0.036	-0.010	4.219	-0.941	-0.798	0.000	-0.031	-0.111	0.000
79	A	96	ASP	-1	-0.801	-0.884	1.954	-39.700	-37.671	6.719	-4.717	-4.031	-0.065
80	A	97	ARG	1	0.815	0.892	4.755	8.273	8.370	-0.001	-0.015	-0.081	0.000
81	A	98	VAL	0	0.012	0.012	8.398	-0.222	-0.222	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.009	0.003	11.083	0.320	0.320	0.000	0.000	0.000	0.000
83	A	100	VAL	0	0.018	0.002	14.742	0.036	0.036	0.000	0.000	0.000	0.000
84	A	101	GLN	0	-0.056	-0.039	17.410	0.072	0.072	0.000	0.000	0.000	0.000
85	A	102	LEU	0	0.007	0.006	19.985	0.029	0.029	0.000	0.000	0.000	0.000
86	A	103	PRO	0	0.014	0.012	23.320	0.016	0.016	0.000	0.000	0.000	0.000
87	A	104	ASN	0	-0.016	-0.024	26.376	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	105	THR	0	-0.018	-0.022	26.078	0.028	0.028	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.012	-0.016	26.910	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.702	-0.801	22.356	-0.505	-0.505	0.000	0.000	0.000	0.000
91	A	108	PHE	0	-0.003	0.003	22.233	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	109	ALA	0	0.009	0.001	21.366	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	110	VAL	0	-0.019	-0.003	20.294	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	111	ALA	0	0.023	0.004	18.023	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	112	LEU	0	-0.016	0.001	16.653	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	113	PHE	0	0.000	-0.020	16.424	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	114	GLY	0	0.050	0.027	16.059	0.034	0.034	0.000	0.000	0.000	0.000
98	A	115	LEU	0	-0.033	-0.023	11.726	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.021	-0.009	11.673	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.738	0.834	12.824	0.292	0.292	0.000	0.000	0.000	0.000
101	A	118	ALA	0	-0.001	0.005	9.258	0.254	0.254	0.000	0.000	0.000	0.000
102	A	119	GLY	0	-0.018	-0.014	8.389	0.003	0.003	0.000	0.000	0.000	0.000
103	A	120	ALA	0	-0.022	0.011	7.640	-0.645	-0.645	0.000	0.000	0.000	0.000
104	A	121	VAL	0	-0.011	-0.008	8.631	0.668	0.668	0.000	0.000	0.000	0.000
105	A	122	PRO	0	-0.023	-0.006	10.644	-0.267	-0.267	0.000	0.000	0.000	0.000
106	A	123	VAL	0	0.013	-0.003	12.818	0.140	0.140	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.001	0.010	15.367	0.028	0.028	0.000	0.000	0.000	0.000
108	A	125	CYS	0	-0.040	-0.012	17.880	0.081	0.081	0.000	0.000	0.000	0.000
109	A	126	LEU	0	0.033	0.008	20.663	0.062	0.062	0.000	0.000	0.000	0.000
110	A	127	PRO	0	0.058	0.022	24.448	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	128	GLY	0	-0.031	-0.007	26.479	0.027	0.027	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.018	0.017	23.513	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.857	0.913	25.302	0.588	0.588	0.000	0.000	0.000	0.000
114	A	131	LEU	0	0.069	0.030	22.184	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	132	ALA	0	0.009	0.018	22.553	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.810	-0.913	22.657	-0.738	-0.738	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.013	0.006	19.196	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	135	THR	0	0.015	0.001	17.923	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.030	-0.010	17.978	-0.126	-0.126	0.000	0.000	0.000	0.000
120	A	137	PHE	0	0.012	-0.015	16.702	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.012	0.025	13.785	-0.263	-0.263	0.000	0.000	0.000	0.000
122	A	139	GLU	-1	-0.878	-0.913	13.088	-1.519	-1.519	0.000	0.000	0.000	0.000
123	A	140	VAL	0	-0.029	-0.013	13.786	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	141	SER	0	-0.038	-0.046	11.659	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.012	-0.006	8.535	-0.752	-0.752	0.000	0.000	0.000	0.000
126	A	143	ALA	0	-0.058	-0.008	8.376	-1.016	-1.016	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.050	0.018	4.839	0.230	0.230	0.000	0.000	0.000	0.000
128	A	145	ALA	0	-0.063	-0.032	8.304	0.526	0.526	0.000	0.000	0.000	0.000
129	A	146	LEU	0	-0.013	0.000	11.363	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	147	VAL	0	-0.006	0.000	14.526	0.076	0.076	0.000	0.000	0.000	0.000
131	A	148	VAL	0	0.001	-0.003	17.108	0.025	0.025	0.000	0.000	0.000	0.000
132	A	149	ALA	0	0.057	0.028	20.895	0.021	0.021	0.000	0.000	0.000	0.000
133	A	150	ASP	-1	-0.911	-0.946	24.353	-0.474	-0.474	0.000	0.000	0.000	0.000
134	A	151	THR	0	-0.029	-0.019	27.113	0.028	0.028	0.000	0.000	0.000	0.000
135	A	152	ALA	0	0.034	0.005	27.130	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	153	GLY	0	-0.021	-0.006	29.301	0.002	0.002	0.000	0.000	0.000	0.000
137	A	154	GLY	0	-0.039	-0.017	30.666	0.011	0.011	0.000	0.000	0.000	0.000
138	A	155	PHE	0	-0.043	-0.033	27.585	0.027	0.027	0.000	0.000	0.000	0.000
139	A	156	ASP	-1	-0.775	-0.839	27.750	-0.539	-0.539	0.000	0.000	0.000	0.000
140	A	157	HIS	0	0.058	0.015	23.835	0.014	0.014	0.000	0.000	0.000	0.000
141	A	158	ARG	1	0.845	0.894	23.360	0.412	0.412	0.000	0.000	0.000	0.000
142	A	159	ASP	-1	-0.832	-0.902	23.979	-0.540	-0.540	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.056	-0.016	22.436	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	161	ALA	0	0.019	0.008	19.788	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	162	ARG	1	0.750	0.840	20.187	0.484	0.484	0.000	0.000	0.000	0.000
146	A	163	GLU	-1	-0.826	-0.888	21.853	-0.670	-0.670	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.016	0.008	16.502	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	165	VAL	0	0.004	0.001	16.195	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	166	ARG	1	0.762	0.860	17.875	0.685	0.685	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.063	-0.041	18.876	0.068	0.068	0.000	0.000	0.000	0.000
151	A	168	HIS	0	-0.018	-0.020	14.576	0.004	0.004	0.000	0.000	0.000	0.000
152	A	169	PRO	0	0.020	0.004	14.678	-0.137	-0.137	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.941	-0.963	10.038	-2.383	-2.383	0.000	0.000	0.000	0.000
154	A	171	VAL	0	-0.024	0.011	10.012	-0.609	-0.609	0.000	0.000	0.000	0.000
155	A	172	ARG	1	0.906	0.943	8.996	1.948	1.948	0.000	0.000	0.000	0.000
156	A	173	HIS	0	-0.048	-0.036	9.308	0.450	0.450	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.042	0.019	13.032	-0.153	-0.153	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.034	-0.011	13.253	0.109	0.109	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.014	0.002	17.527	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	177	ASP	-1	-0.928	-0.966	21.289	-0.477	-0.477	0.000	0.000	0.000	0.000
161	A	178	GLY	0	0.043	0.008	23.548	0.015	0.015	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.932	-0.966	25.691	-0.374	-0.374	0.000	0.000	0.000	0.000
163	A	180	ALA	0	-0.033	-0.025	22.119	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	181	ALA	0	-0.037	-0.019	23.509	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.854	-0.904	22.209	-0.556	-0.556	0.000	0.000	0.000	0.000
166	A	183	PHE	0	-0.063	-0.029	18.906	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.013	-0.006	14.390	0.079	0.079	0.000	0.000	0.000	0.000
168	A	185	SER	0	0.014	-0.010	18.861	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	186	TRP	0	-0.003	-0.027	15.671	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	187	ALA	0	0.028	0.023	20.026	0.017	0.017	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.901	-0.946	21.383	-0.366	-0.366	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.030	-0.008	14.907	0.028	0.028	0.000	0.000	0.000	0.000
173	A	190	THR	0	-0.040	-0.024	17.073	0.052	0.052	0.000	0.000	0.000	0.000
174	A	191	ARG	1	0.768	0.838	19.007	0.480	0.480	0.000	0.000	0.000	0.000
175	A	192	ALA	0	-0.047	-0.035	22.239	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	193	ALA	0	0.016	0.021	17.886	0.049	0.049	0.000	0.000	0.000	0.000
177	A	194	PRO	0	-0.062	-0.018	19.490	0.014	0.014	0.000	0.000	0.000	0.000
178	A	195	GLY	0	0.021	-0.010	16.585	0.001	0.001	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.080	-0.044	14.871	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.030	0.027	15.519	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	198	PRO	0	-0.047	-0.006	10.592	0.189	0.189	0.000	0.000	0.000	0.000
182	A	199	GLU	-1	-0.932	-0.960	12.496	0.830	0.830	0.000	0.000	0.000	0.000
183	A	200	ILE	0	-0.057	-0.033	9.913	0.363	0.363	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.007	-0.012	10.624	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	202	PRO	0	-0.018	-0.006	10.270	0.113	0.113	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.820	-0.904	11.283	0.086	0.086	0.000	0.000	0.000	0.000
187	A	204	PRO	0	-0.013	-0.002	13.633	-0.204	-0.204	0.000	0.000	0.000	0.000
188	A	205	ALA	0	-0.021	-0.031	16.396	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	206	ALA	0	0.006	0.011	11.608	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	207	PRO	0	-0.045	-0.044	11.548	0.040	0.040	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.024	-0.003	12.310	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	209	LEU	0	0.018	-0.013	13.673	-0.188	-0.188	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.024	-0.006	12.756	0.090	0.090	0.000	0.000	0.000	0.000
194	A	211	LEU	0	0.007	0.010	16.114	0.016	0.016	0.000	0.000	0.000	0.000
195	A	212	VAL	0	0.009	-0.003	19.419	-0.066	-0.066	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.055	-0.044	21.748	0.077	0.077	0.000	0.000	0.000	0.000
197	A	214	GLY	0	-0.032	-0.013	24.792	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	215	GLY	0	-0.015	-0.008	27.413	0.040	0.040	0.000	0.000	0.000	0.000
199	A	216	THR	0	-0.037	-0.046	28.988	0.016	0.016	0.000	0.000	0.000	0.000
200	A	217	THR	0	-0.057	-0.013	29.416	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	218	GLY	0	0.044	0.015	29.706	0.026	0.026	0.000	0.000	0.000	0.000
202	A	219	ALA	0	0.018	0.008	24.381	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	220	PRO	0	0.006	0.011	23.017	0.009	0.009	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.889	0.936	21.502	0.478	0.478	0.000	0.000	0.000	0.000
205	A	222	LEU	0	0.043	0.030	15.437	0.024	0.024	0.000	0.000	0.000	0.000
206	A	223	ILE	0	-0.020	-0.005	18.873	0.054	0.054	0.000	0.000	0.000	0.000
207	A	224	PRO	0	-0.022	0.004	15.180	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.786	0.882	16.812	0.670	0.670	0.000	0.000	0.000	0.000
209	A	226	THR	0	-0.034	-0.036	16.249	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	227	HIS	0	0.047	0.035	12.760	0.128	0.128	0.000	0.000	0.000	0.000
211	A	228	GLN	0	0.009	-0.007	18.011	0.034	0.034	0.000	0.000	0.000	0.000
212	A	229	ASP	-1	-0.747	-0.837	20.450	-0.490	-0.490	0.000	0.000	0.000	0.000
213	A	230	TYR	0	0.024	-0.015	20.278	0.000	0.000	0.000	0.000	0.000	0.000
214	A	231	VAL	0	0.038	0.025	21.202	0.013	0.013	0.000	0.000	0.000	0.000
215	A	232	TYR	0	-0.040	-0.003	23.599	0.031	0.031	0.000	0.000	0.000	0.000
216	A	233	ASN	0	0.005	-0.005	25.033	0.002	0.002	0.000	0.000	0.000	0.000
217	A	234	ALA	0	0.026	0.034	25.660	0.017	0.017	0.000	0.000	0.000	0.000
218	A	235	THR	0	-0.031	-0.028	27.179	0.026	0.026	0.000	0.000	0.000	0.000
219	A	236	ALA	0	0.025	0.014	29.544	0.016	0.016	0.000	0.000	0.000	0.000
220	A	237	SER	0	0.016	-0.002	29.923	0.013	0.013	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.027	0.020	31.824	0.008	0.008	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.968	-0.974	33.565	-0.108	-0.108	0.000	0.000	0.000	0.000
223	A	240	LEU	0	-0.087	-0.039	35.324	0.014	0.014	0.000	0.000	0.000	0.000
224	A	241	CYS	0	-0.041	-0.021	35.508	0.006	0.006	0.000	0.000	0.000	0.000
225	A	242	ARG	1	0.879	0.945	37.952	0.122	0.122	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.014	0.020	33.651	0.004	0.004	0.000	0.000	0.000	0.000
227	A	244	THR	0	-0.025	-0.032	37.405	0.012	0.012	0.000	0.000	0.000	0.000
228	A	245	ALA	0	0.050	0.015	36.364	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	246	ASP	-1	-0.938	-0.968	37.411	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.814	-0.838	37.428	-0.158	-0.158	0.000	0.000	0.000	0.000
231	A	248	VAL	0	0.018	0.010	36.628	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	249	TYR	0	-0.003	-0.010	31.864	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.014	0.004	33.925	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	251	VAL	0	-0.009	-0.005	28.933	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	252	ALA	0	0.019	0.014	32.332	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.020	-0.009	31.262	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	254	PRO	0	-0.011	-0.005	27.463	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	255	ALA	0	0.061	0.010	25.605	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	256	ALA	0	-0.016	0.007	22.194	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	257	HIS	0	0.015	0.013	23.033	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	258	ASN	0	0.094	0.034	25.012	0.006	0.006	0.000	0.000	0.000	0.000
242	A	259	PHE	0	-0.011	0.004	25.860	0.025	0.025	0.000	0.000	0.000	0.000
243	A	260	PRO	0	0.016	0.007	27.809	0.024	0.024	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.002	0.027	21.191	0.011	0.011	0.000	0.000	0.000	0.000
245	A	262	ALA	0	0.006	-0.009	24.640	0.014	0.014	0.000	0.000	0.000	0.000
246	A	263	CYS	0	-0.035	0.023	26.782	0.025	0.025	0.000	0.000	0.000	0.000
247	A	264	PRO	0	0.040	0.005	30.261	0.017	0.017	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.005	-0.002	28.898	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	266	LEU	0	0.032	0.013	24.143	0.020	0.020	0.000	0.000	0.000	0.000
250	A	267	LEU	0	-0.006	-0.006	21.809	0.026	0.026	0.000	0.000	0.000	0.000
251	A	268	GLY	0	0.052	0.015	26.057	0.030	0.030	0.000	0.000	0.000	0.000
252	A	269	ALA	0	-0.014	0.000	29.324	0.031	0.031	0.000	0.000	0.000	0.000
253	A	270	MET	0	-0.016	-0.005	24.579	0.007	0.007	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.108	-0.067	27.288	0.027	0.027	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.062	-0.035	29.467	0.025	0.025	0.000	0.000	0.000	0.000
256	A	273	GLY	0	0.021	0.006	31.703	0.014	0.014	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.011	0.015	33.039	0.006	0.006	0.000	0.000	0.000	0.000
258	A	275	THR	0	-0.033	-0.007	32.685	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	276	THR	0	-0.042	-0.020	29.440	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	277	VAL	0	0.002	-0.006	32.226	0.001	0.001	0.000	0.000	0.000	0.000
261	A	278	PHE	0	-0.020	-0.007	26.638	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	279	THR	0	0.010	-0.005	32.100	0.015	0.015	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.017	-0.014	32.185	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	281	ASP	-1	-0.791	-0.869	33.588	-0.270	-0.270	0.000	0.000	0.000	0.000
265	A	282	PRO	0	-0.009	0.016	35.495	0.014	0.014	0.000	0.000	0.000	0.000
266	A	283	SER	0	-0.045	-0.055	37.989	0.015	0.015	0.000	0.000	0.000	0.000
267	A	284	PRO	0	0.002	-0.010	41.471	0.002	0.002	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.947	-0.958	44.451	-0.172	-0.172	0.000	0.000	0.000	0.000
269	A	286	ALA	0	0.030	0.020	40.582	0.006	0.006	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.005	0.002	40.271	0.000	0.000	0.000	0.000	0.000	0.000
271	A	288	PHE	0	-0.042	-0.041	41.331	0.005	0.005	0.000	0.000	0.000	0.000
272	A	289	ALA	0	0.008	0.014	43.894	0.007	0.007	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.037	0.019	39.210	0.005	0.005	0.000	0.000	0.000	0.000
274	A	291	ILE	0	-0.047	-0.048	41.212	0.002	0.002	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.988	-0.991	42.603	-0.131	-0.131	0.000	0.000	0.000	0.000
276	A	293	GLU	-1	-0.933	-0.961	41.736	-0.181	-0.181	0.000	0.000	0.000	0.000
277	A	294	HIS	0	-0.079	-0.045	38.828	0.004	0.004	0.000	0.000	0.000	0.000
278	A	295	GLY	0	-0.007	0.008	40.892	0.001	0.001	0.000	0.000	0.000	0.000
279	A	296	VAL	0	-0.024	-0.004	38.623	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	297	THR	0	-0.021	-0.020	39.903	0.004	0.004	0.000	0.000	0.000	0.000
281	A	298	ALA	0	-0.005	-0.012	37.250	0.005	0.005	0.000	0.000	0.000	0.000
282	A	299	THR	0	-0.009	-0.015	36.282	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	300	ALA	0	0.000	0.008	33.892	0.009	0.009	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.004	0.005	35.629	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	302	VAL	0	0.057	0.028	36.146	0.000	0.000	0.000	0.000	0.000	0.000
286	A	303	PRO	0	0.010	-0.013	37.933	0.011	0.011	0.000	0.000	0.000	0.000
287	A	304	ALA	0	-0.020	-0.005	40.926	0.011	0.011	0.000	0.000	0.000	0.000
288	A	305	LEU	0	0.014	0.015	37.824	0.009	0.009	0.000	0.000	0.000	0.000
289	A	306	ALA	0	0.054	0.030	41.485	0.009	0.009	0.000	0.000	0.000	0.000
290	A	307	LYS	1	0.851	0.901	43.046	0.198	0.198	0.000	0.000	0.000	0.000
291	A	308	LEU	0	-0.037	-0.011	43.162	0.009	0.009	0.000	0.000	0.000	0.000
292	A	309	TRP	0	0.036	-0.005	39.599	0.011	0.011	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.016	0.007	45.809	0.008	0.008	0.000	0.000	0.000	0.000
294	A	311	GLN	0	-0.109	-0.059	48.703	0.009	0.009	0.000	0.000	0.000	0.000
295	A	312	ALA	0	-0.011	0.009	48.240	0.004	0.004	0.000	0.000	0.000	0.000
296	A	313	CYS	0	-0.068	-0.016	49.262	0.005	0.005	0.000	0.000	0.000	0.000
297	A	321	LYS	1	0.956	0.963	48.958	0.125	0.125	0.000	0.000	0.000	0.000
298	A	322	THR	0	0.001	-0.011	43.880	0.007	0.007	0.000	0.000	0.000	0.000
299	A	323	LEU	0	-0.013	0.013	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	324	ARG	1	0.781	0.857	40.287	0.161	0.161	0.000	0.000	0.000	0.000
301	A	325	LEU	0	-0.047	-0.020	37.760	0.004	0.004	0.000	0.000	0.000	0.000
302	A	326	LEU	0	0.015	0.007	40.279	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	327	GLN	0	0.016	-0.008	34.322	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	328	VAL	0	-0.023	-0.015	38.468	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	329	GLY	0	0.088	0.037	36.236	0.010	0.010	0.000	0.000	0.000	0.000
306	A	330	GLY	0	-0.021	-0.017	34.027	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	331	ALA	0	-0.021	-0.013	34.882	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	332	LYS	1	0.789	0.886	38.246	0.186	0.186	0.000	0.000	0.000	0.000
309	A	333	LEU	0	0.017	0.023	41.498	0.000	0.000	0.000	0.000	0.000	0.000
310	A	334	ALA	0	-0.006	0.003	43.710	0.007	0.007	0.000	0.000	0.000	0.000
311	A	335	ALA	0	0.079	0.036	47.374	0.000	0.000	0.000	0.000	0.000	0.000
312	A	336	PRO	0	-0.017	-0.024	49.865	0.002	0.002	0.000	0.000	0.000	0.000
313	A	337	ASP	-1	-0.790	-0.878	46.811	-0.180	-0.180	0.000	0.000	0.000	0.000
314	A	338	ALA	0	0.012	0.013	46.895	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	339	ALA	0	0.015	0.007	47.871	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	LEU	0	-0.029	-0.014	49.973	0.003	0.003	0.000	0.000	0.000	0.000
317	A	341	VAL	0	0.002	-0.010	44.730	0.001	0.001	0.000	0.000	0.000	0.000
318	A	342	ARG	1	0.773	0.865	48.072	0.134	0.134	0.000	0.000	0.000	0.000
319	A	343	GLY	0	-0.023	0.004	49.521	0.007	0.007	0.000	0.000	0.000	0.000
320	A	344	ALA	0	-0.055	-0.022	50.888	0.005	0.005	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.042	-0.009	45.050	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	346	THR	0	0.002	-0.022	44.834	0.005	0.005	0.000	0.000	0.000	0.000
323	A	347	PRO	0	0.021	0.018	47.911	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.017	0.023	45.571	0.001	0.001	0.000	0.000	0.000	0.000
325	A	349	LEU	0	-0.030	-0.014	42.919	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	350	GLN	0	-0.004	-0.012	37.716	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	351	GLN	0	-0.006	0.004	40.334	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	352	VAL	0	-0.016	-0.013	34.290	0.006	0.006	0.000	0.000	0.000	0.000
329	A	353	PHE	0	-0.027	-0.013	35.468	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.027	0.011	32.018	0.014	0.014	0.000	0.000	0.000	0.000
331	A	355	MET	0	-0.043	0.006	28.189	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.039	0.015	23.813	0.001	0.001	0.000	0.000	0.000	0.000
333	A	357	GLU	-1	-0.734	-0.846	23.828	-0.568	-0.568	0.000	0.000	0.000	0.000
334	A	358	GLY	0	0.049	0.011	24.487	0.004	0.004	0.000	0.000	0.000	0.000
335	A	359	LEU	0	-0.065	-0.008	26.476	0.004	0.004	0.000	0.000	0.000	0.000
336	A	360	LEU	0	0.019	0.011	28.547	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	361	ASN	0	-0.049	-0.037	32.169	0.035	0.035	0.000	0.000	0.000	0.000
338	A	362	TYR	0	0.068	0.016	31.672	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	363	THR	0	0.018	0.016	38.097	0.008	0.008	0.000	0.000	0.000	0.000
340	A	364	ARG	1	0.771	0.855	37.793	0.155	0.155	0.000	0.000	0.000	0.000
341	A	365	ILE	0	0.018	0.005	40.342	0.003	0.003	0.000	0.000	0.000	0.000
342	A	366	GLY	0	-0.013	0.001	43.717	0.004	0.004	0.000	0.000	0.000	0.000
343	A	367	ASP	-1	-0.813	-0.874	44.422	-0.130	-0.130	0.000	0.000	0.000	0.000
344	A	368	PRO	0	0.015	0.011	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	369	PRO	0	0.009	-0.008	49.866	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	370	GLU	-1	-0.818	-0.918	50.515	-0.112	-0.112	0.000	0.000	0.000	0.000
347	A	371	VAL	0	0.034	0.014	46.174	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	372	LEU	0	-0.025	0.009	45.305	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	373	GLU	-1	-0.850	-0.908	46.245	-0.138	-0.138	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.078	-0.059	48.074	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	375	THR	0	-0.041	-0.012	44.625	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	376	GLN	0	-0.006	-0.022	39.992	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	377	GLY	0	0.045	0.027	39.600	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	378	ARG	1	0.903	0.933	39.595	0.133	0.133	0.000	0.000	0.000	0.000
355	A	379	PRO	0	0.052	0.034	34.856	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	380	LEU	0	-0.006	0.030	30.249	0.017	0.017	0.000	0.000	0.000	0.000
357	A	381	SER	0	0.000	0.011	31.970	0.015	0.015	0.000	0.000	0.000	0.000
358	A	382	PRO	0	-0.024	-0.025	34.061	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	383	ASP	-1	-0.853	-0.888	32.119	-0.095	-0.095	0.000	0.000	0.000	0.000
360	A	384	ASP	-1	-0.782	-0.886	31.190	-0.233	-0.233	0.000	0.000	0.000	0.000
361	A	385	GLU	-1	-0.841	-0.876	31.559	-0.131	-0.131	0.000	0.000	0.000	0.000
362	A	386	ILE	0	-0.028	-0.020	34.126	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	387	ARG	1	0.839	0.917	35.021	0.166	0.166	0.000	0.000	0.000	0.000
364	A	388	ILE	0	-0.009	-0.003	37.611	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	389	VAL	0	-0.024	0.002	38.300	0.013	0.013	0.000	0.000	0.000	0.000
366	A	390	ASP	-1	-0.709	-0.832	41.190	-0.138	-0.138	0.000	0.000	0.000	0.000
367	A	391	GLU	-1	-0.986	-1.002	41.807	-0.155	-0.155	0.000	0.000	0.000	0.000
368	A	392	VAL	0	0.002	-0.004	42.026	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	393	GLY	0	0.013	-0.006	40.189	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	394	ASN	0	-0.100	-0.066	40.747	0.007	0.007	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.816	-0.917	40.446	-0.149	-0.149	0.000	0.000	0.000	0.000
372	A	396	VAL	0	-0.029	-0.010	43.188	0.009	0.009	0.000	0.000	0.000	0.000
373	A	397	PRO	0	-0.017	-0.017	45.833	0.003	0.003	0.000	0.000	0.000	0.000
374	A	398	PRO	0	-0.001	-0.012	47.299	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	399	GLY	0	0.013	0.021	47.422	0.005	0.005	0.000	0.000	0.000	0.000
376	A	400	ALA	0	-0.042	-0.019	47.990	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	401	GLU	-1	-0.790	-0.879	44.878	-0.163	-0.163	0.000	0.000	0.000	0.000
378	A	402	GLY	0	0.024	0.004	42.518	0.007	0.007	0.000	0.000	0.000	0.000
379	A	403	GLU	-1	-0.906	-0.967	35.208	-0.254	-0.254	0.000	0.000	0.000	0.000
380	A	404	LEU	0	-0.023	-0.003	34.777	0.011	0.011	0.000	0.000	0.000	0.000
381	A	405	LEU	0	0.019	0.022	33.503	-0.022	-0.022	0.000	0.000	0.000	0.000
382	A	406	VAL	0	-0.023	-0.018	29.997	0.013	0.013	0.000	0.000	0.000	0.000
383	A	407	ARG	1	0.797	0.871	28.198	0.126	0.126	0.000	0.000	0.000	0.000
384	A	408	GLY	0	0.069	0.026	28.212	0.011	0.011	0.000	0.000	0.000	0.000
385	A	409	PRO	0	-0.018	-0.016	26.942	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	410	TYR	0	-0.072	-0.057	24.311	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	411	THR	0	-0.025	-0.005	24.747	-0.041	-0.041	0.000	0.000	0.000	0.000
388	A	412	LEU	0	-0.046	-0.006	20.978	0.022	0.022	0.000	0.000	0.000	0.000
389	A	413	ASN	0	0.011	-0.009	20.347	0.089	0.089	0.000	0.000	0.000	0.000
390	A	414	GLY	0	0.040	0.018	20.671	0.042	0.042	0.000	0.000	0.000	0.000
391	A	415	TYR	0	-0.084	-0.071	19.738	-0.034	-0.034	0.000	0.000	0.000	0.000
392	A	416	PHE	0	-0.025	-0.020	10.274	0.027	0.027	0.000	0.000	0.000	0.000
393	A	417	ASN	0	-0.080	-0.054	13.681	0.142	0.142	0.000	0.000	0.000	0.000
394	A	418	ALA	0	0.016	0.016	15.612	0.018	0.018	0.000	0.000	0.000	0.000
395	A	419	GLU	-1	-0.908	-0.954	18.502	-0.343	-0.343	0.000	0.000	0.000	0.000
396	A	420	ALA	0	0.082	0.044	20.296	0.044	0.044	0.000	0.000	0.000	0.000
397	A	421	ALA	0	-0.025	-0.019	22.936	0.040	0.040	0.000	0.000	0.000	0.000
398	A	422	ASN	0	0.009	0.006	19.870	0.026	0.026	0.000	0.000	0.000	0.000
399	A	423	GLU	-1	-0.879	-0.919	24.058	-0.260	-0.260	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.771	0.873	26.624	0.370	0.370	0.000	0.000	0.000	0.000
401	A	425	SER	0	-0.052	-0.042	26.576	0.023	0.023	0.000	0.000	0.000	0.000
402	A	426	PHE	0	0.005	0.012	23.780	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	427	SER	0	-0.007	-0.018	28.832	0.008	0.008	0.000	0.000	0.000	0.000
404	A	428	PRO	0	-0.002	-0.017	29.629	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	429	ASP	-1	-0.819	-0.864	30.081	-0.141	-0.141	0.000	0.000	0.000	0.000
406	A	430	GLY	0	-0.005	0.003	27.671	0.008	0.008	0.000	0.000	0.000	0.000
407	A	431	PHE	0	-0.054	-0.029	27.972	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	432	TYR	0	0.025	0.011	26.992	0.002	0.002	0.000	0.000	0.000	0.000
409	A	433	ARG	1	0.804	0.897	28.809	0.300	0.300	0.000	0.000	0.000	0.000
410	A	434	SER	0	0.035	0.010	30.989	-0.017	-0.017	0.000	0.000	0.000	0.000
411	A	435	GLY	0	0.047	0.033	32.084	-0.019	-0.019	0.000	0.000	0.000	0.000
412	A	436	ASP	-1	-0.874	-0.939	34.453	-0.294	-0.294	0.000	0.000	0.000	0.000
413	A	437	ARG	1	0.779	0.891	36.857	0.199	0.199	0.000	0.000	0.000	0.000
414	A	438	VAL	0	0.007	-0.003	38.682	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	439	ARG	1	0.828	0.904	41.690	0.152	0.152	0.000	0.000	0.000	0.000
416	A	440	ARG	1	0.904	0.947	39.954	0.135	0.135	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.023	-0.001	44.631	0.008	0.008	0.000	0.000	0.000	0.000
418	A	442	ALA	0	0.008	-0.009	47.626	0.001	0.001	0.000	0.000	0.000	0.000
419	A	443	ASP	-1	-0.878	-0.928	50.015	-0.078	-0.078	0.000	0.000	0.000	0.000
420	A	444	GLY	0	-0.021	-0.010	52.456	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	445	PRO	0	-0.032	-0.028	52.841	0.000	0.000	0.000	0.000	0.000	0.000
422	A	446	LEU	0	0.018	0.011	48.748	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	447	ALA	0	-0.007	0.006	47.874	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	448	GLY	0	-0.016	-0.014	45.220	0.001	0.001	0.000	0.000	0.000	0.000
425	A	449	TYR	0	-0.095	-0.051	43.233	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	450	LEU	0	0.009	-0.003	38.273	0.005	0.005	0.000	0.000	0.000	0.000
427	A	451	GLU	-1	-0.790	-0.876	42.682	-0.153	-0.153	0.000	0.000	0.000	0.000
428	A	452	VAL	0	-0.002	0.008	38.880	0.001	0.001	0.000	0.000	0.000	0.000
429	A	453	THR	0	-0.051	-0.057	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	454	GLY	0	-0.015	-0.012	41.753	0.005	0.005	0.000	0.000	0.000	0.000
431	A	455	ARG	1	0.840	0.924	32.873	0.315	0.315	0.000	0.000	0.000	0.000
432	A	456	ILE	0	0.004	0.000	37.863	0.017	0.017	0.000	0.000	0.000	0.000
433	A	457	LYS	1	0.925	0.947	39.171	0.208	0.208	0.000	0.000	0.000	0.000
434	A	458	ASP	-1	-0.838	-0.913	39.915	-0.202	-0.202	0.000	0.000	0.000	0.000
435	A	459	VAL	0	-0.057	-0.026	41.625	-0.012	-0.012	0.000	0.000	0.000	0.000
436	A	460	ILE	0	0.008	0.014	42.497	0.008	0.008	0.000	0.000	0.000	0.000
437	A	461	VAL	0	-0.018	-0.009	46.232	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	462	ARG	1	0.815	0.883	46.136	0.185	0.185	0.000	0.000	0.000	0.000
439	A	463	GLY	0	0.022	0.000	49.357	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	464	GLY	0	-0.077	-0.032	52.538	0.004	0.004	0.000	0.000	0.000	0.000
441	A	465	GLU	-1	-0.878	-0.944	47.608	-0.200	-0.200	0.000	0.000	0.000	0.000
442	A	466	ASN	0	-0.074	-0.032	47.620	0.008	0.008	0.000	0.000	0.000	0.000
443	A	467	VAL	0	0.036	0.028	41.896	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	468	SER	0	0.005	-0.005	38.836	0.007	0.007	0.000	0.000	0.000	0.000
445	A	469	ALA	0	0.032	0.009	39.448	-0.012	-0.012	0.000	0.000	0.000	0.000
446	A	470	LEU	0	-0.002	-0.005	35.670	-0.011	-0.011	0.000	0.000	0.000	0.000
447	A	471	ASP	-1	-0.801	-0.887	34.294	-0.381	-0.381	0.000	0.000	0.000	0.000
448	A	472	LEU	0	0.020	0.014	34.467	-0.018	-0.018	0.000	0.000	0.000	0.000
449	A	473	GLU	-1	-0.755	-0.855	33.226	-0.274	-0.274	0.000	0.000	0.000	0.000
450	A	474	GLU	-1	-0.794	-0.869	29.158	-0.473	-0.473	0.000	0.000	0.000	0.000
451	A	475	HIS	0	0.034	0.034	30.054	-0.045	-0.045	0.000	0.000	0.000	0.000
452	A	476	LEU	0	-0.019	-0.001	30.942	-0.017	-0.017	0.000	0.000	0.000	0.000
453	A	477	LEU	0	-0.016	-0.009	27.529	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	478	THR	0	-0.042	-0.017	26.183	-0.037	-0.037	0.000	0.000	0.000	0.000
455	A	479	HIS	0	0.026	0.020	26.854	-0.027	-0.027	0.000	0.000	0.000	0.000
456	A	480	PRO	0	0.060	0.024	23.863	0.005	0.005	0.000	0.000	0.000	0.000
457	A	481	SER	0	-0.005	-0.010	24.961	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	482	VAL	0	-0.065	-0.029	27.493	0.039	0.039	0.000	0.000	0.000	0.000
459	A	483	TRP	0	-0.034	-0.010	20.564	-0.044	-0.044	0.000	0.000	0.000	0.000
460	A	484	ALA	0	0.055	0.013	26.663	-0.018	-0.018	0.000	0.000	0.000	0.000
461	A	485	ALA	0	-0.021	-0.019	29.513	0.018	0.018	0.000	0.000	0.000	0.000
462	A	486	ALA	0	-0.021	-0.003	32.921	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	487	ALA	0	-0.009	0.005	36.269	0.007	0.007	0.000	0.000	0.000	0.000
464	A	488	VAL	0	-0.025	-0.033	39.059	0.002	0.002	0.000	0.000	0.000	0.000
465	A	489	ALA	0	0.065	0.045	42.310	0.002	0.002	0.000	0.000	0.000	0.000
466	A	490	LEU	0	-0.023	-0.015	45.754	0.007	0.007	0.000	0.000	0.000	0.000
467	A	491	PRO	0	0.041	0.008	48.596	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	492	ASP	-1	-0.819	-0.908	51.772	-0.128	-0.128	0.000	0.000	0.000	0.000
469	A	493	GLU	-1	-0.963	-0.967	53.796	-0.098	-0.098	0.000	0.000	0.000	0.000
470	A	494	PHE	0	-0.058	-0.033	55.206	0.002	0.002	0.000	0.000	0.000	0.000
471	A	495	LEU	0	-0.035	-0.016	49.894	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	496	GLY	0	0.009	0.024	53.180	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	497	GLU	-1	-0.897	-0.957	49.094	-0.150	-0.150	0.000	0.000	0.000	0.000
474	A	498	LYS	1	0.823	0.901	47.977	0.127	0.127	0.000	0.000	0.000	0.000
475	A	499	ILE	0	0.013	0.003	41.631	0.000	0.000	0.000	0.000	0.000	0.000
476	A	500	CYS	0	-0.057	-0.015	42.598	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	501	ALA	0	0.031	0.019	37.170	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	502	VAL	0	-0.008	-0.022	37.500	0.010	0.010	0.000	0.000	0.000	0.000
479	A	503	VAL	0	-0.004	-0.012	32.274	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	504	VAL	0	-0.002	0.021	29.261	0.018	0.018	0.000	0.000	0.000	0.000
481	A	505	PHE	0	0.019	-0.020	29.728	-0.022	-0.022	0.000	0.000	0.000	0.000
482	A	506	ASN	0	-0.024	-0.017	22.395	0.033	0.033	0.000	0.000	0.000	0.000
483	A	507	GLY	0	0.028	0.014	25.452	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	508	PRO	0	-0.061	-0.034	27.658	0.017	0.017	0.000	0.000	0.000	0.000
485	A	509	PRO	0	-0.020	0.005	30.913	-0.017	-0.017	0.000	0.000	0.000	0.000
486	A	510	VAL	0	-0.036	-0.012	31.209	0.000	0.000	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.051	-0.067	34.324	0.008	0.008	0.000	0.000	0.000	0.000
488	A	512	LEU	0	0.021	0.001	37.234	-0.014	-0.014	0.000	0.000	0.000	0.000
489	A	513	ALA	0	0.001	0.011	39.582	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	514	GLU	-1	-0.774	-0.857	34.602	-0.235	-0.235	0.000	0.000	0.000	0.000
491	A	515	LEU	0	-0.003	0.002	33.027	-0.019	-0.019	0.000	0.000	0.000	0.000
492	A	516	HIS	0	-0.018	-0.028	35.952	-0.013	-0.013	0.000	0.000	0.000	0.000
493	A	517	ALA	0	0.007	0.008	36.711	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	518	HIS	0	-0.059	-0.035	29.312	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	519	LEU	0	-0.004	-0.013	34.215	-0.015	-0.015	0.000	0.000	0.000	0.000
496	A	520	GLU	-1	-0.866	-0.896	36.453	-0.247	-0.247	0.000	0.000	0.000	0.000
497	A	521	GLN	0	-0.045	-0.030	33.405	0.012	0.012	0.000	0.000	0.000	0.000
498	A	522	ARG	1	0.814	0.904	28.764	0.443	0.443	0.000	0.000	0.000	0.000
499	A	523	GLY	0	-0.014	0.005	34.349	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	524	VAL	0	-0.025	0.000	36.607	0.016	0.016	0.000	0.000	0.000	0.000
501	A	525	ALA	0	0.052	0.026	39.284	0.008	0.008	0.000	0.000	0.000	0.000
502	A	526	ALA	0	0.046	0.002	42.942	0.001	0.001	0.000	0.000	0.000	0.000
503	A	527	HIS	0	-0.066	-0.025	44.604	0.002	0.002	0.000	0.000	0.000	0.000
504	A	528	SER	0	0.029	0.005	42.215	0.007	0.007	0.000	0.000	0.000	0.000
505	A	529	ARG	1	0.726	0.844	40.333	0.238	0.238	0.000	0.000	0.000	0.000
506	A	530	PRO	0	-0.005	-0.009	38.741	0.010	0.010	0.000	0.000	0.000	0.000
507	A	531	ASP	-1	-0.752	-0.833	42.021	-0.171	-0.171	0.000	0.000	0.000	0.000
508	A	532	ALA	0	-0.039	-0.022	43.597	0.008	0.008	0.000	0.000	0.000	0.000
509	A	533	LEU	0	0.008	0.001	36.492	-0.010	-0.010	0.000	0.000	0.000	0.000
510	A	534	VAL	0	-0.013	-0.012	39.403	0.011	0.011	0.000	0.000	0.000	0.000
511	A	535	PRO	0	0.008	0.004	35.741	-0.008	-0.008	0.000	0.000	0.000	0.000
512	A	536	MET	0	-0.051	-0.018	35.203	0.015	0.015	0.000	0.000	0.000	0.000
513	A	537	PRO	0	-0.013	-0.003	32.815	-0.012	-0.012	0.000	0.000	0.000	0.000
514	A	538	SER	0	0.018	0.002	31.560	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	539	LEU	0	0.037	0.015	32.963	0.006	0.006	0.000	0.000	0.000	0.000
516	A	540	PRO	0	-0.014	0.009	34.746	0.003	0.003	0.000	0.000	0.000	0.000
517	A	541	THR	0	0.027	0.010	33.007	-0.012	-0.012	0.000	0.000	0.000	0.000
518	A	542	THR	0	-0.028	-0.024	36.479	0.011	0.011	0.000	0.000	0.000	0.000
519	A	543	ALA	0	-0.018	-0.012	36.727	-0.005	-0.005	0.000	0.000	0.000	0.000
520	A	544	VAL	0	0.008	0.012	35.608	0.002	0.002	0.000	0.000	0.000	0.000
521	A	545	GLY	0	-0.011	0.004	32.620	-0.015	-0.015	0.000	0.000	0.000	0.000
522	A	546	LYS	1	0.888	0.955	33.194	0.175	0.175	0.000	0.000	0.000	0.000
523	A	547	ILE	0	0.040	0.017	33.063	0.017	0.017	0.000	0.000	0.000	0.000
524	A	548	ASP	-1	-0.854	-0.939	36.395	-0.136	-0.136	0.000	0.000	0.000	0.000
525	A	549	LYS	1	0.811	0.877	38.352	0.231	0.231	0.000	0.000	0.000	0.000
526	A	550	LYS	1	0.967	0.983	41.583	0.143	0.143	0.000	0.000	0.000	0.000
527	A	551	ALA	0	-0.037	-0.006	41.818	0.010	0.010	0.000	0.000	0.000	0.000
528	A	552	ILE	0	0.027	0.018	38.143	0.006	0.006	0.000	0.000	0.000	0.000
529	A	553	VAL	0	0.003	-0.003	42.679	0.004	0.004	0.000	0.000	0.000	0.000
530	A	554	ARG	1	0.808	0.914	46.068	0.112	0.112	0.000	0.000	0.000	0.000
531	A	555	GLN	0	-0.001	0.005	41.687	0.001	0.001	0.000	0.000	0.000	0.000
532	A	556	LEU	0	-0.028	-0.006	43.040	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLN)