FMO DATABASE

FMODB ID: NNL3Q

Calculation Name: 2FLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FLO

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFL8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	496
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9739126.64968
FMO2-HF: Nuclear repulsion	9541127.700978
FMO2-HF: Total energy	-197998.948702
FMO2-MP2: Total energy	-198575.022764

3D Structure Molmil

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:11:GLN)

Summations of interaction energy for fragment #1(A:11: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.
-7.138	-1.948	0.677	-1.998	-3.87	-0.007

Interaction energy analysis for fragmet #1(A:11:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.018

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	13	PHE	0	-0.016	-0.018	2.850	-1.869	1.113	0.142	-1.236	-1.889	-0.001
4	A	14	ALA	0	-0.008	-0.009	5.770	0.284	0.284	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.024	0.028	9.551	0.024	0.024	0.000	0.000	0.000	0.000
6	A	16	VAL	0	-0.037	-0.029	12.005	0.135	0.135	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.798	-0.880	15.459	-0.539	-0.539	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.009	-0.013	18.432	0.054	0.054	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.059	0.024	21.723	0.008	0.008	0.000	0.000	0.000	0.000
10	A	20	SER	0	-0.053	-0.023	24.269	0.024	0.024	0.000	0.000	0.000	0.000
11	A	21	ASN	0	0.016	-0.001	27.532	0.008	0.008	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.069	-0.041	24.439	0.024	0.024	0.000	0.000	0.000	0.000
13	A	23	PHE	0	0.047	0.061	21.297	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	24	HIS	0	-0.004	-0.021	18.913	0.028	0.028	0.000	0.000	0.000	0.000
15	A	25	MET	0	0.032	0.024	13.874	0.001	0.001	0.000	0.000	0.000	0.000
16	A	26	VAL	0	-0.050	-0.028	12.222	0.105	0.105	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.029	0.015	8.268	-0.146	-0.146	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.012	0.006	7.705	0.393	0.393	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.882	0.938	3.716	-0.949	-0.789	0.001	-0.078	-0.083	0.000
20	A	30	VAL	0	-0.001	0.000	3.779	0.603	0.974	-0.001	-0.033	-0.337	0.000
21	A	31	VAL	0	-0.041	-0.026	4.380	0.132	0.259	-0.001	-0.017	-0.109	0.000
22	A	32	ASP	-1	-0.865	-0.932	7.018	-0.473	-0.473	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.065	-0.030	8.411	0.097	0.097	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.003	0.014	9.706	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.005	0.009	7.497	-0.419	-0.419	0.000	0.000	0.000	0.000
26	A	36	GLN	0	0.015	0.004	8.489	0.618	0.618	0.000	0.000	0.000	0.000
27	A	37	ILE	0	-0.030	-0.028	9.281	-0.262	-0.262	0.000	0.000	0.000	0.000
28	A	38	ILE	0	-0.010	-0.016	8.513	0.207	0.207	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.019	0.023	11.462	0.239	0.239	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.817	0.897	13.570	0.645	0.645	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.015	0.000	16.198	0.106	0.106	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.969	0.982	18.770	0.228	0.228	0.000	0.000	0.000	0.000
33	A	43	GLN	0	0.055	0.029	21.646	0.040	0.040	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.820	0.892	24.406	0.135	0.135	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.024	0.024	25.209	0.020	0.020	0.000	0.000	0.000	0.000
36	A	46	HIS	0	-0.035	-0.030	28.266	0.014	0.014	0.000	0.000	0.000	0.000
37	A	47	LEU	0	0.036	0.026	26.592	0.014	0.014	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.002	-0.021	30.075	0.008	0.008	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.893	-0.951	31.966	-0.144	-0.144	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.014	-0.013	33.852	0.011	0.011	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.043	0.000	32.947	0.006	0.006	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.051	0.033	35.572	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	PRO	0	-0.018	-0.030	38.846	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.875	-0.936	40.173	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	55	ASN	0	-0.050	-0.028	35.745	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	56	MET	0	0.009	0.032	35.523	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.053	-0.030	29.875	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.014	-0.051	34.355	0.007	0.007	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.691	-0.820	34.469	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.832	-0.876	34.057	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.027	-0.008	32.248	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.051	-0.007	30.059	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.005	-0.018	29.281	0.004	0.004	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.855	0.925	29.285	0.111	0.111	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.012	-0.004	26.210	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.011	-0.008	24.796	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.025	0.007	24.825	0.021	0.021	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.046	-0.011	21.803	0.002	0.002	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.018	-0.006	19.751	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.049	0.032	19.990	0.023	0.023	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.046	-0.019	20.775	0.027	0.027	0.000	0.000	0.000	0.000
62	A	72	PHE	0	-0.057	-0.049	16.983	0.003	0.003	0.000	0.000	0.000	0.000
63	A	73	ALA	0	0.041	0.016	15.862	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.914	-0.945	15.792	0.306	0.306	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.874	0.934	15.049	0.095	0.095	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.013	0.002	10.689	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	77	GLN	0	-0.005	0.005	11.434	0.180	0.180	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.005	-0.003	10.453	0.029	0.029	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.036	-0.001	6.728	0.474	0.474	0.000	0.000	0.000	0.000
70	A	80	SER	0	0.018	0.012	6.167	-0.270	-0.270	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.055	-0.010	8.415	-0.255	-0.255	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.023	0.009	5.960	-0.323	-0.323	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.020	0.001	4.232	-0.968	-0.794	-0.001	-0.026	-0.147	0.000
74	A	84	VAL	0	-0.005	0.002	5.986	-0.698	-0.698	0.000	0.000	0.000	0.000
75	A	85	CYS	0	-0.010	0.012	9.441	0.095	0.095	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.000	-0.001	11.634	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	87	VAL	0	0.039	0.025	15.343	0.048	0.048	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.001	-0.005	17.834	0.033	0.033	0.000	0.000	0.000	0.000
79	A	89	THR	0	0.012	-0.004	21.505	0.001	0.001	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.031	0.022	23.968	0.031	0.031	0.000	0.000	0.000	0.000
81	A	91	THR	0	0.028	-0.007	27.702	0.017	0.017	0.000	0.000	0.000	0.000
82	A	92	LEU	0	0.024	0.002	23.617	0.020	0.020	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.738	0.872	24.566	0.355	0.355	0.000	0.000	0.000	0.000
84	A	94	GLN	0	-0.070	-0.039	28.332	0.006	0.006	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.032	0.002	30.147	0.014	0.014	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.049	0.010	31.598	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.008	-0.001	32.916	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.033	0.018	27.582	0.006	0.006	0.000	0.000	0.000	0.000
89	A	99	THR	0	0.010	-0.013	27.405	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.798	-0.870	28.097	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	101	PHE	0	0.002	0.008	24.313	0.010	0.010	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.027	-0.003	22.754	0.009	0.009	0.000	0.000	0.000	0.000
93	A	103	LYS	1	0.869	0.947	24.204	0.044	0.044	0.000	0.000	0.000	0.000
94	A	104	ARG	1	0.706	0.788	26.376	0.060	0.060	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.020	-0.003	22.617	0.018	0.018	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.894	-0.953	21.561	0.045	0.045	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.855	0.934	22.519	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.026	-0.008	22.386	0.021	0.021	0.000	0.000	0.000	0.000
99	A	109	ILE	0	-0.018	-0.006	16.276	0.010	0.010	0.000	0.000	0.000	0.000
100	A	110	PRO	0	-0.009	0.017	15.204	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.010	-0.042	11.258	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.021	0.004	14.330	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.022	0.002	16.319	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.860	-0.917	13.948	-0.572	-0.572	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.017	-0.001	18.618	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.029	0.022	18.481	0.002	0.002	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.070	0.034	21.775	0.020	0.020	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.049	0.015	23.994	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	119	ASN	0	0.012	-0.010	25.427	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.742	-0.853	18.816	-0.648	-0.648	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.799	-0.896	20.735	-0.482	-0.482	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.004	-0.008	21.594	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.776	0.841	20.795	0.456	0.456	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.001	0.009	15.382	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	125	ILE	0	0.001	-0.006	18.324	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.013	0.001	20.713	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	127	MET	0	0.031	0.015	16.358	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.005	-0.008	16.658	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	129	VAL	0	-0.061	-0.029	17.691	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.798	-0.896	19.552	-0.581	-0.581	0.000	0.000	0.000	0.000
121	A	131	HIS	1	0.823	0.916	13.557	1.343	1.343	0.000	0.000	0.000	0.000
122	A	132	THR	0	-0.066	-0.024	16.651	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	133	GLN	0	-0.001	-0.023	18.800	0.051	0.051	0.000	0.000	0.000	0.000
124	A	134	PRO	0	-0.002	0.004	21.795	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.917	-0.938	23.227	-0.383	-0.383	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.930	0.963	23.139	0.508	0.508	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.010	0.010	26.496	0.017	0.017	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.876	0.931	27.962	0.278	0.278	0.000	0.000	0.000	0.000
129	A	139	LYS	1	0.808	0.896	24.649	0.522	0.522	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.007	0.000	29.033	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	141	VAL	0	-0.011	0.004	24.380	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	142	ILE	0	-0.014	-0.014	27.762	0.018	0.018	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.807	-0.895	24.503	-0.453	-0.453	0.000	0.000	0.000	0.000
134	A	144	ILE	0	-0.001	0.016	27.777	0.019	0.019	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.089	0.051	28.156	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.031	-0.051	28.704	0.025	0.025	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.003	-0.011	29.712	0.021	0.021	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.101	-0.056	28.041	0.018	0.018	0.000	0.000	0.000	0.000
139	A	149	THR	0	0.005	-0.011	29.834	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.799	-0.849	25.557	-0.331	-0.331	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.014	-0.010	28.490	0.003	0.003	0.000	0.000	0.000	0.000
142	A	152	VAL	0	-0.010	-0.004	25.020	0.005	0.005	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.008	0.016	28.135	0.004	0.004	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.034	0.009	26.167	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.862	-0.942	26.111	-0.338	-0.338	0.000	0.000	0.000	0.000
146	A	156	ASN	0	0.008	0.014	22.962	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.031	-0.032	17.611	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.781	-0.838	20.892	-0.583	-0.583	0.000	0.000	0.000	0.000
149	A	159	PRO	0	-0.036	-0.020	22.434	0.036	0.036	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.055	-0.013	25.533	0.017	0.017	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.045	-0.019	29.240	0.022	0.022	0.000	0.000	0.000	0.000
152	A	162	VAL	0	-0.005	-0.007	25.839	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.815	-0.881	28.709	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.027	-0.042	28.307	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.763	0.864	30.339	0.254	0.254	0.000	0.000	0.000	0.000
156	A	166	ARG	1	1.003	0.998	32.516	0.179	0.179	0.000	0.000	0.000	0.000
157	A	167	MET	0	-0.022	-0.016	33.677	0.025	0.025	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.082	0.059	32.914	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	169	CYS	0	-0.051	-0.018	31.964	0.016	0.016	0.000	0.000	0.000	0.000
160	A	170	VAL	0	0.043	0.022	32.474	0.013	0.013	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.036	0.016	35.230	0.012	0.012	0.000	0.000	0.000	0.000
162	A	172	PHE	0	0.030	-0.004	37.171	0.010	0.010	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.020	-0.010	38.453	0.009	0.009	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.019	-0.012	39.834	0.004	0.004	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.029	0.001	40.391	0.007	0.007	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.025	-0.017	41.641	0.004	0.004	0.000	0.000	0.000	0.000
167	A	177	PHE	0	-0.044	-0.022	42.134	0.003	0.003	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.084	0.060	44.642	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.021	-0.005	45.842	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	GLY	0	0.018	0.016	44.057	0.003	0.003	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.038	-0.016	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.035	0.034	44.494	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.024	0.003	47.761	0.003	0.003	0.000	0.000	0.000	0.000
174	A	184	LYS	1	0.983	0.966	49.112	0.084	0.084	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.853	-0.911	50.318	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	186	ASN	0	-0.011	-0.009	47.046	0.000	0.000	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.025	0.015	42.193	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	188	GLN	0	0.052	0.015	45.389	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.895	0.941	47.122	0.096	0.096	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.018	0.016	42.099	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.718	0.813	42.344	0.141	0.141	0.000	0.000	0.000	0.000
182	A	192	MET	0	-0.024	-0.010	43.064	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.020	0.023	42.900	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.008	-0.012	38.824	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	195	ALA	0	0.013	0.003	39.684	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.003	0.012	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	197	LYS	1	0.847	0.919	37.842	0.171	0.171	0.000	0.000	0.000	0.000
188	A	198	LEU	0	-0.008	-0.006	35.618	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.910	-0.955	39.199	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.029	-0.020	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	LEU	0	-0.003	0.012	34.519	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.014	-0.001	38.220	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	203	TRP	0	0.010	0.002	40.104	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	204	GLN	0	0.058	0.016	35.893	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.039	0.004	31.805	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.855	0.914	36.724	0.172	0.172	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.045	-0.004	39.426	0.003	0.003	0.000	0.000	0.000	0.000
198	A	208	GLN	0	-0.013	0.018	33.582	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	209	GLY	0	0.022	0.024	36.274	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	210	TRP	0	-0.029	-0.041	32.410	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	211	ASN	0	-0.026	-0.007	31.904	0.017	0.017	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.015	0.007	29.680	0.015	0.015	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.013	0.008	31.034	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	214	MET	0	0.012	0.037	25.810	0.020	0.020	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.009	-0.014	28.418	0.005	0.005	0.000	0.000	0.000	0.000
206	A	216	ALA	0	0.021	0.008	23.822	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.015	-0.038	24.866	0.037	0.037	0.000	0.000	0.000	0.000
208	A	218	GLY	0	-0.022	-0.013	25.866	0.022	0.022	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.017	-0.007	28.605	0.020	0.020	0.000	0.000	0.000	0.000
210	A	220	ILE	0	0.029	0.028	29.253	0.019	0.019	0.000	0.000	0.000	0.000
211	A	221	LYS	1	0.859	0.926	26.377	0.318	0.318	0.000	0.000	0.000	0.000
212	A	222	ALA	0	-0.011	-0.010	29.840	0.014	0.014	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.018	-0.011	33.069	0.015	0.015	0.000	0.000	0.000	0.000
214	A	224	HIS	0	0.003	-0.011	30.530	0.006	0.006	0.000	0.000	0.000	0.000
215	A	225	GLU	-1	-0.790	-0.886	30.252	-0.261	-0.261	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.014	-0.009	34.124	0.014	0.014	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.010	-0.005	36.846	0.012	0.012	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.026	0.008	32.012	0.008	0.008	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.951	-0.965	37.239	-0.140	-0.140	0.000	0.000	0.000	0.000
220	A	230	MET	0	-0.116	-0.052	39.731	0.010	0.010	0.000	0.000	0.000	0.000
221	A	231	GLY	0	-0.032	-0.006	41.235	0.007	0.007	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.893	-0.932	39.532	-0.154	-0.154	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.902	0.924	37.855	0.133	0.133	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.781	-0.879	34.861	-0.212	-0.212	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.019	0.015	33.953	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.053	-0.023	33.663	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	237	ILE	0	-0.019	-0.004	33.404	0.019	0.019	0.000	0.000	0.000	0.000
228	A	238	THR	0	0.037	0.001	36.834	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	239	PRO	0	0.018	0.002	39.950	0.004	0.004	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.839	-0.903	42.765	-0.156	-0.156	0.000	0.000	0.000	0.000
231	A	241	ARG	1	0.804	0.876	38.436	0.195	0.195	0.000	0.000	0.000	0.000
232	A	242	LEU	0	0.039	0.026	38.911	0.003	0.003	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.831	-0.917	41.967	-0.134	-0.134	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.804	0.899	44.879	0.139	0.139	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.047	0.026	38.690	0.005	0.005	0.000	0.000	0.000	0.000
236	A	246	VAL	0	-0.016	-0.005	43.191	0.005	0.005	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.891	0.933	45.046	0.114	0.114	0.000	0.000	0.000	0.000
238	A	248	GLU	-1	-0.804	-0.879	45.027	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	249	VAL	0	-0.001	-0.006	42.064	0.005	0.005	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.049	-0.021	45.454	0.005	0.005	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.774	0.905	48.697	0.107	0.107	0.000	0.000	0.000	0.000
242	A	252	HIS	0	-0.018	-0.010	47.038	0.001	0.001	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.903	0.931	49.133	0.086	0.086	0.000	0.000	0.000	0.000
244	A	254	ASN	0	-0.023	-0.008	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	255	PHE	0	0.059	0.014	40.736	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	256	ALA	0	0.013	0.012	42.535	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	257	SER	0	-0.019	-0.015	44.353	0.002	0.002	0.000	0.000	0.000	0.000
248	A	258	LEU	0	-0.023	-0.001	40.577	0.001	0.001	0.000	0.000	0.000	0.000
249	A	259	SER	0	-0.013	-0.016	42.128	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	260	LEU	0	0.024	0.011	40.119	0.003	0.003	0.000	0.000	0.000	0.000
251	A	261	PRO	0	0.005	0.016	40.060	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	262	GLY	0	0.117	0.053	36.000	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.060	-0.032	35.030	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	264	SER	0	-0.026	-0.033	32.438	0.007	0.007	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.754	-0.890	34.897	-0.111	-0.111	0.000	0.000	0.000	0.000
256	A	266	GLU	-1	-0.827	-0.880	30.026	-0.180	-0.180	0.000	0.000	0.000	0.000
257	A	267	ARG	1	0.911	0.979	29.771	0.230	0.230	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.846	0.916	34.237	0.106	0.106	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.070	-0.036	35.504	0.002	0.002	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.005	-0.006	33.181	0.001	0.001	0.000	0.000	0.000	0.000
261	A	271	PHE	0	0.032	0.012	35.540	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.020	0.017	37.062	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	273	PRO	0	0.016	0.011	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.011	0.004	35.394	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	275	LEU	0	0.014	0.006	36.109	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	276	ALA	0	0.013	0.003	38.223	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	277	ILE	0	-0.010	-0.007	34.956	0.001	0.001	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.013	0.004	34.002	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	279	CYS	0	-0.036	-0.020	36.814	0.000	0.000	0.000	0.000	0.000	0.000
270	A	280	GLY	0	0.071	0.047	40.304	0.002	0.002	0.000	0.000	0.000	0.000
271	A	281	VAL	0	-0.018	-0.017	34.435	0.001	0.001	0.000	0.000	0.000	0.000
272	A	282	PHE	0	-0.021	-0.013	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	283	ASP	-1	-0.843	-0.893	39.492	-0.154	-0.154	0.000	0.000	0.000	0.000
274	A	284	ALA	0	-0.034	-0.006	39.752	0.004	0.004	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.004	-0.019	35.278	0.003	0.003	0.000	0.000	0.000	0.000
276	A	286	ALA	0	-0.006	0.009	39.349	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	287	ILE	0	0.010	0.020	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	288	ARG	1	0.876	0.930	38.437	0.193	0.193	0.000	0.000	0.000	0.000
279	A	289	GLU	-1	-0.766	-0.890	35.711	-0.228	-0.228	0.000	0.000	0.000	0.000
280	A	290	LEU	0	-0.072	-0.025	31.020	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	291	ARG	1	0.883	0.922	30.069	0.292	0.292	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.022	-0.002	26.650	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	293	SER	0	0.020	0.005	22.206	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.921	-0.957	21.230	-0.599	-0.599	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.009	0.008	18.707	-0.078	-0.078	0.000	0.000	0.000	0.000
286	A	296	ALA	0	-0.026	-0.022	18.479	0.081	0.081	0.000	0.000	0.000	0.000
287	A	297	LEU	0	0.040	0.027	17.721	-0.099	-0.099	0.000	0.000	0.000	0.000
288	A	298	ARG	1	0.813	0.893	15.141	0.535	0.535	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.718	-0.850	13.431	-1.112	-1.112	0.000	0.000	0.000	0.000
290	A	300	GLY	0	0.055	0.031	13.010	-0.209	-0.209	0.000	0.000	0.000	0.000
291	A	301	VAL	0	-0.043	-0.028	11.505	-0.119	-0.119	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.021	-0.011	8.576	-0.210	-0.210	0.000	0.000	0.000	0.000
293	A	303	TYR	0	0.048	0.003	8.215	-0.678	-0.678	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.820	-0.880	10.058	-1.333	-1.333	0.000	0.000	0.000	0.000
295	A	305	MET	0	-0.062	-0.034	6.548	0.098	0.098	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.844	-0.908	5.291	-3.797	-3.797	0.000	0.000	0.000	0.000
297	A	307	GLY	0	0.020	0.001	6.340	0.191	0.191	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.790	0.874	8.804	1.339	1.339	0.000	0.000	0.000	0.000
299	A	309	PHE	0	-0.036	-0.004	3.102	-2.512	-1.136	0.537	-0.608	-1.305	-0.006
300	A	310	ARG	1	0.764	0.878	5.855	3.092	3.092	0.000	0.000	0.000	0.000
301	A	311	HIS	0	-0.020	-0.010	8.830	0.261	0.261	0.000	0.000	0.000	0.000
302	A	312	GLN	0	-0.024	-0.001	11.010	0.075	0.075	0.000	0.000	0.000	0.000
303	A	313	ASP	-1	-0.754	-0.869	12.497	-0.829	-0.829	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.021	0.009	14.687	0.109	0.109	0.000	0.000	0.000	0.000
305	A	315	ARG	1	0.839	0.907	15.072	0.620	0.620	0.000	0.000	0.000	0.000
306	A	316	SER	0	0.009	0.001	18.370	0.076	0.076	0.000	0.000	0.000	0.000
307	A	317	ARG	1	0.816	0.871	20.488	0.564	0.564	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.032	-0.011	21.720	0.039	0.039	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.013	0.013	23.142	0.034	0.034	0.000	0.000	0.000	0.000
310	A	320	SER	0	0.005	-0.009	24.521	0.034	0.034	0.000	0.000	0.000	0.000
311	A	321	SER	0	-0.057	-0.040	25.988	0.020	0.020	0.000	0.000	0.000	0.000
312	A	322	LEU	0	0.003	0.012	27.738	0.019	0.019	0.000	0.000	0.000	0.000
313	A	323	ALA	0	0.031	0.001	29.215	0.018	0.018	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.018	-0.014	30.859	0.023	0.023	0.000	0.000	0.000	0.000
315	A	325	GLN	0	-0.038	-0.010	31.992	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	326	TYR	0	-0.040	-0.031	33.067	0.014	0.014	0.000	0.000	0.000	0.000
317	A	327	HIS	0	-0.022	0.008	35.433	0.016	0.016	0.000	0.000	0.000	0.000
318	A	328	ILE	0	-0.029	0.010	32.352	0.010	0.010	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.753	-0.872	36.157	-0.096	-0.096	0.000	0.000	0.000	0.000
320	A	330	SER	0	0.050	-0.001	33.003	0.001	0.001	0.000	0.000	0.000	0.000
321	A	331	GLU	-1	-0.923	-0.961	33.584	-0.086	-0.086	0.000	0.000	0.000	0.000
322	A	332	GLN	0	-0.011	-0.010	35.886	0.009	0.009	0.000	0.000	0.000	0.000
323	A	333	ALA	0	-0.027	-0.017	31.560	0.005	0.005	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.839	0.900	29.842	0.086	0.086	0.000	0.000	0.000	0.000
325	A	335	ARG	1	0.929	0.983	32.174	0.077	0.077	0.000	0.000	0.000	0.000
326	A	336	VAL	0	0.040	0.035	32.296	0.009	0.009	0.000	0.000	0.000	0.000
327	A	337	LEU	0	-0.036	-0.002	25.965	0.008	0.008	0.000	0.000	0.000	0.000
328	A	338	ASP	-1	-0.847	-0.908	29.543	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	339	THR	0	-0.016	-0.003	31.093	0.014	0.014	0.000	0.000	0.000	0.000
330	A	340	THR	0	0.001	-0.029	28.650	0.010	0.010	0.000	0.000	0.000	0.000
331	A	341	MET	0	-0.043	-0.006	23.498	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	342	GLN	0	-0.003	0.009	27.875	0.015	0.015	0.000	0.000	0.000	0.000
333	A	343	MET	0	0.038	0.024	30.435	0.012	0.012	0.000	0.000	0.000	0.000
334	A	344	TYR	0	-0.069	-0.077	20.925	0.013	0.013	0.000	0.000	0.000	0.000
335	A	345	GLU	-1	-0.813	-0.886	24.457	0.120	0.120	0.000	0.000	0.000	0.000
336	A	346	GLN	0	0.024	0.033	26.914	0.024	0.024	0.000	0.000	0.000	0.000
337	A	347	TRP	0	-0.002	-0.011	24.206	0.012	0.012	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.739	0.839	20.278	-0.086	-0.086	0.000	0.000	0.000	0.000
339	A	349	GLU	-1	-0.949	-0.982	25.388	0.154	0.154	0.000	0.000	0.000	0.000
340	A	350	GLN	0	0.004	0.018	27.009	0.014	0.014	0.000	0.000	0.000	0.000
341	A	351	GLN	0	-0.040	-0.024	26.735	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	352	PRO	0	0.089	0.050	22.048	0.010	0.010	0.000	0.000	0.000	0.000
343	A	353	LYS	1	0.859	0.921	19.155	-0.418	-0.418	0.000	0.000	0.000	0.000
344	A	354	LEU	0	-0.046	-0.028	21.434	0.006	0.006	0.000	0.000	0.000	0.000
345	A	355	ALA	0	0.007	0.021	21.567	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	356	HIS	0	-0.056	-0.018	16.140	0.067	0.067	0.000	0.000	0.000	0.000
347	A	357	PRO	0	0.104	0.027	14.131	-0.052	-0.052	0.000	0.000	0.000	0.000
348	A	358	GLN	0	-0.002	0.011	14.841	-0.126	-0.126	0.000	0.000	0.000	0.000
349	A	359	LEU	0	-0.001	-0.015	16.470	-0.037	-0.037	0.000	0.000	0.000	0.000
350	A	360	GLU	-1	-0.789	-0.857	19.097	0.025	0.025	0.000	0.000	0.000	0.000
351	A	361	ALA	0	0.002	0.001	17.639	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	362	LEU	0	-0.011	-0.010	19.761	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	363	LEU	0	0.015	0.018	22.137	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	364	ARG	1	0.926	0.942	21.198	0.142	0.142	0.000	0.000	0.000	0.000
355	A	365	TRP	0	-0.008	-0.014	17.480	0.005	0.005	0.000	0.000	0.000	0.000
356	A	366	ALA	0	0.015	0.006	24.893	0.002	0.002	0.000	0.000	0.000	0.000
357	A	367	ALA	0	0.026	0.011	27.724	0.005	0.005	0.000	0.000	0.000	0.000
358	A	368	MET	0	-0.034	-0.003	25.385	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.022	-0.014	26.392	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	370	HIS	0	-0.032	-0.028	30.309	0.008	0.008	0.000	0.000	0.000	0.000
361	A	371	GLU	-1	-0.818	-0.868	32.840	-0.084	-0.084	0.000	0.000	0.000	0.000
362	A	372	VAL	0	0.042	0.011	31.493	0.002	0.002	0.000	0.000	0.000	0.000
363	A	373	GLY	0	-0.008	-0.020	34.776	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	374	LEU	0	-0.018	-0.020	37.696	0.007	0.007	0.000	0.000	0.000	0.000
365	A	375	ASN	0	-0.036	-0.021	38.796	0.011	0.011	0.000	0.000	0.000	0.000
366	A	376	ILE	0	-0.047	0.008	39.040	0.001	0.001	0.000	0.000	0.000	0.000
367	A	377	ASN	0	-0.005	-0.022	42.266	0.010	0.010	0.000	0.000	0.000	0.000
368	A	378	HIS	0	0.124	0.067	42.582	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	379	SER	0	-0.005	-0.004	43.905	0.005	0.005	0.000	0.000	0.000	0.000
370	A	380	GLY	0	-0.049	-0.044	43.097	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	381	LEU	0	0.026	0.040	38.464	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	382	HIS	0	0.019	0.002	37.048	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	383	ARG	1	0.916	0.949	36.374	0.067	0.067	0.000	0.000	0.000	0.000
374	A	384	HIS	0	-0.014	0.005	37.335	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	385	SER	0	0.040	0.000	33.856	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	386	ALA	0	-0.012	0.007	32.578	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	387	TYR	0	-0.014	0.002	32.772	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	388	ILE	0	0.048	0.034	32.142	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	389	LEU	0	0.005	0.012	28.017	-0.017	-0.017	0.000	0.000	0.000	0.000
380	A	390	GLN	0	-0.044	-0.023	28.651	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	391	ASN	0	-0.098	-0.063	29.890	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	392	SER	0	-0.016	0.003	29.382	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	393	ASP	-1	-0.802	-0.865	26.192	-0.380	-0.380	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.009	-0.010	23.985	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	395	PRO	0	-0.003	-0.001	21.841	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	396	GLY	0	0.063	0.026	17.777	0.009	0.009	0.000	0.000	0.000	0.000
387	A	397	PHE	0	-0.008	-0.011	17.378	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	398	ASN	0	-0.037	-0.012	16.913	0.049	0.049	0.000	0.000	0.000	0.000
389	A	399	GLN	0	0.055	-0.010	20.001	0.028	0.028	0.000	0.000	0.000	0.000
390	A	400	GLU	-1	-0.710	-0.828	21.538	-0.105	-0.105	0.000	0.000	0.000	0.000
391	A	401	GLN	0	0.013	-0.004	15.754	0.018	0.018	0.000	0.000	0.000	0.000
392	A	402	GLN	0	-0.029	-0.004	21.430	0.004	0.004	0.000	0.000	0.000	0.000
393	A	403	LEU	0	0.028	0.014	24.252	0.022	0.022	0.000	0.000	0.000	0.000
394	A	404	MET	0	-0.037	0.005	23.034	0.030	0.030	0.000	0.000	0.000	0.000
395	A	405	MET	0	0.017	0.010	24.118	0.017	0.017	0.000	0.000	0.000	0.000
396	A	406	ALA	0	0.016	0.013	26.010	0.015	0.015	0.000	0.000	0.000	0.000
397	A	407	THR	0	-0.029	-0.042	28.846	0.018	0.018	0.000	0.000	0.000	0.000
398	A	408	LEU	0	-0.023	-0.016	25.805	0.013	0.013	0.000	0.000	0.000	0.000
399	A	409	VAL	0	0.011	0.018	29.736	0.011	0.011	0.000	0.000	0.000	0.000
400	A	410	ARG	1	0.914	0.957	32.100	0.080	0.080	0.000	0.000	0.000	0.000
401	A	411	TYR	0	-0.040	-0.030	33.365	0.008	0.008	0.000	0.000	0.000	0.000
402	A	412	HIS	0	0.069	0.052	33.825	0.003	0.003	0.000	0.000	0.000	0.000
403	A	413	ARG	1	0.863	0.917	35.600	0.060	0.060	0.000	0.000	0.000	0.000
404	A	414	LYS	1	0.926	0.967	39.430	0.042	0.042	0.000	0.000	0.000	0.000
405	A	415	ALA	0	0.065	0.048	40.988	0.002	0.002	0.000	0.000	0.000	0.000
406	A	416	ILE	0	-0.020	-0.001	35.700	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	417	LYS	1	0.843	0.911	38.980	0.032	0.032	0.000	0.000	0.000	0.000
408	A	418	LEU	0	0.076	0.019	34.871	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	419	ASP	-1	-0.886	-0.948	35.852	-0.015	-0.015	0.000	0.000	0.000	0.000
410	A	420	ASP	-1	-0.860	-0.911	37.551	-0.045	-0.045	0.000	0.000	0.000	0.000
411	A	421	LEU	0	-0.107	-0.037	31.785	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	422	PRO	0	0.041	0.025	29.573	0.004	0.004	0.000	0.000	0.000	0.000
413	A	423	ARG	1	0.886	0.933	29.819	0.027	0.027	0.000	0.000	0.000	0.000
414	A	424	PHE	0	0.001	0.008	24.468	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	425	THR	0	-0.096	-0.093	23.020	0.026	0.026	0.000	0.000	0.000	0.000
416	A	426	LEU	0	-0.004	0.003	18.008	0.023	0.023	0.000	0.000	0.000	0.000
417	A	427	PHE	0	-0.041	-0.011	18.739	0.024	0.024	0.000	0.000	0.000	0.000
418	A	428	LYS	1	0.914	0.954	21.798	-0.061	-0.061	0.000	0.000	0.000	0.000
419	A	429	LYS	1	0.973	0.985	25.243	0.010	0.010	0.000	0.000	0.000	0.000
420	A	430	LYS	1	0.970	0.983	26.076	-0.139	-0.139	0.000	0.000	0.000	0.000
421	A	431	GLN	0	0.036	0.019	20.087	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	432	PHE	0	0.054	0.003	24.979	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	433	LEU	0	-0.030	-0.008	26.425	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	434	PRO	0	0.107	0.053	28.144	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	435	LEU	0	0.009	0.009	23.979	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	436	ILE	0	-0.043	-0.018	28.241	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	437	GLN	0	-0.008	0.005	31.414	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	438	LEU	0	0.026	0.013	28.120	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	439	LEU	0	0.007	0.011	29.790	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	440	ARG	1	0.682	0.809	32.005	0.024	0.024	0.000	0.000	0.000	0.000
431	A	441	LEU	0	0.005	0.011	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	442	GLY	0	0.049	0.025	33.705	0.000	0.000	0.000	0.000	0.000	0.000
433	A	443	VAL	0	-0.051	-0.041	34.323	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	444	LEU	0	-0.073	-0.014	36.659	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	445	LEU	0	0.032	0.004	37.285	0.000	0.000	0.000	0.000	0.000	0.000
436	A	446	ASN	0	-0.045	-0.035	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	447	ASN	0	0.033	0.015	39.884	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	448	GLN	0	-0.051	-0.018	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	449	ARG	1	0.761	0.857	39.233	0.080	0.080	0.000	0.000	0.000	0.000
440	A	450	GLN	0	0.014	0.001	41.898	0.005	0.005	0.000	0.000	0.000	0.000
441	A	451	ALA	0	-0.014	0.006	43.405	0.002	0.002	0.000	0.000	0.000	0.000
442	A	452	THR	0	-0.076	-0.046	40.707	0.005	0.005	0.000	0.000	0.000	0.000
443	A	453	THR	0	0.023	0.025	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	454	THR	0	-0.011	-0.018	38.035	0.000	0.000	0.000	0.000	0.000	0.000
445	A	455	PRO	0	-0.018	0.004	39.529	0.001	0.001	0.000	0.000	0.000	0.000
446	A	456	PRO	0	-0.038	-0.024	39.799	0.001	0.001	0.000	0.000	0.000	0.000
447	A	457	THR	0	-0.018	-0.002	38.868	0.001	0.001	0.000	0.000	0.000	0.000
448	A	458	LEU	0	0.017	-0.003	36.478	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	459	THR	0	-0.013	0.007	36.357	0.004	0.004	0.000	0.000	0.000	0.000
450	A	460	LEU	0	-0.024	-0.008	32.222	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	461	ILE	0	-0.037	-0.005	34.614	0.011	0.011	0.000	0.000	0.000	0.000
452	A	462	THR	0	-0.048	-0.041	32.344	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	463	ASP	-1	-0.911	-0.955	34.870	0.102	0.102	0.000	0.000	0.000	0.000
454	A	464	ASP	-1	-0.842	-0.908	33.257	0.074	0.074	0.000	0.000	0.000	0.000
455	A	465	SER	0	-0.087	-0.055	33.921	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	466	HIS	0	-0.089	-0.046	35.471	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	467	TRP	0	-0.013	-0.016	31.026	0.001	0.001	0.000	0.000	0.000	0.000
458	A	468	THR	0	-0.068	-0.049	37.850	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	469	LEU	0	0.030	0.018	36.409	0.003	0.003	0.000	0.000	0.000	0.000
460	A	470	ARG	1	0.822	0.885	39.769	-0.055	-0.055	0.000	0.000	0.000	0.000
461	A	471	PHE	0	0.060	0.031	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	472	PRO	0	0.040	0.018	42.841	0.003	0.003	0.000	0.000	0.000	0.000
463	A	473	HIS	0	-0.052	-0.040	45.384	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	474	ASP	-1	-0.870	-0.924	49.032	0.013	0.013	0.000	0.000	0.000	0.000
465	A	475	TRP	0	0.020	0.020	43.762	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	476	PHE	0	-0.001	-0.025	44.561	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	477	SER	0	-0.068	-0.032	49.884	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	478	GLN	0	-0.037	-0.020	51.081	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	479	ASN	0	-0.058	-0.034	47.445	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	480	ALA	0	0.079	0.032	48.921	0.001	0.001	0.000	0.000	0.000	0.000
471	A	481	LEU	0	-0.012	-0.010	49.296	0.000	0.000	0.000	0.000	0.000	0.000
472	A	482	VAL	0	0.049	0.022	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	483	LEU	0	0.033	0.035	45.790	0.001	0.001	0.000	0.000	0.000	0.000
474	A	484	LEU	0	0.031	0.026	47.876	0.000	0.000	0.000	0.000	0.000	0.000
475	A	485	ASP	-1	-0.882	-0.930	44.299	-0.029	-0.029	0.000	0.000	0.000	0.000
476	A	486	LEU	0	-0.035	-0.026	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	487	GLU	-1	-0.878	-0.937	44.450	0.003	0.003	0.000	0.000	0.000	0.000
478	A	488	LYS	1	0.840	0.910	45.314	0.023	0.023	0.000	0.000	0.000	0.000
479	A	489	GLU	-1	-0.760	-0.849	38.856	-0.019	-0.019	0.000	0.000	0.000	0.000
480	A	490	GLN	0	-0.033	-0.037	42.645	0.000	0.000	0.000	0.000	0.000	0.000
481	A	491	GLU	-1	-0.905	-0.944	44.412	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	492	TYR	0	-0.092	-0.059	42.003	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	493	TRP	0	-0.067	-0.055	36.174	0.003	0.003	0.000	0.000	0.000	0.000
484	A	494	GLU	-1	-0.885	-0.927	41.786	0.023	0.023	0.000	0.000	0.000	0.000
485	A	495	GLY	0	-0.068	-0.014	44.163	0.001	0.001	0.000	0.000	0.000	0.000
486	A	496	VAL	0	-0.107	-0.054	37.536	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	497	ALA	0	0.002	-0.008	39.681	0.005	0.005	0.000	0.000	0.000	0.000
488	A	498	GLY	0	0.020	0.005	38.306	0.002	0.002	0.000	0.000	0.000	0.000
489	A	499	TRP	0	-0.040	-0.025	33.838	0.000	0.000	0.000	0.000	0.000	0.000
490	A	500	ARG	1	0.977	0.999	39.047	-0.045	-0.045	0.000	0.000	0.000	0.000
491	A	501	LEU	0	0.011	0.021	39.024	0.004	0.004	0.000	0.000	0.000	0.000
492	A	502	LYS	1	0.931	0.968	41.574	-0.047	-0.047	0.000	0.000	0.000	0.000
493	A	503	ILE	0	0.046	0.025	42.261	0.001	0.001	0.000	0.000	0.000	0.000
494	A	504	GLU	-1	-0.814	-0.868	43.852	0.047	0.047	0.000	0.000	0.000	0.000
495	A	505	GLU	-1	-0.824	-0.923	45.111	0.011	0.011	0.000	0.000	0.000	0.000
496	A	506	GLU	-1	-0.896	-0.946	41.779	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLN)