FMO DATABASE

FMODB ID: JQVM9

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	OptAll
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	-9762695.653825
FMO2-HF: Nuclear repulsion	9564695.956364
FMO2-HF: Total energy	-197999.697461
FMO2-MP2: Total energy	-198575.763143

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.
-6.803	-0.967	1.35	-2.52	-4.668	-0.013

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 : -0.020 / q_NPA : -0.012

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	-0.027	-0.021	2.533	-3.510	0.196	0.502	-1.705	-2.504	-0.006
4	A	14	ALA	0	0.002	0.001	5.506	0.571	0.571	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.021	0.021	8.905	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	16	VAL	0	-0.031	-0.022	11.317	0.189	0.189	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.799	-0.893	14.935	-0.660	-0.660	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.001	0.000	18.152	0.058	0.058	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.042	0.023	21.453	0.038	0.038	0.000	0.000	0.000	0.000
10	A	20	SER	0	-0.062	-0.029	23.791	0.025	0.025	0.000	0.000	0.000	0.000
11	A	21	ASN	0	0.030	0.004	27.274	0.008	0.008	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.061	-0.051	24.488	0.026	0.026	0.000	0.000	0.000	0.000
13	A	23	PHE	0	0.016	0.051	20.957	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	24	HIS	0	-0.022	-0.029	18.731	0.024	0.024	0.000	0.000	0.000	0.000
15	A	25	MET	0	0.028	0.024	14.083	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	26	VAL	0	-0.041	-0.026	12.233	0.145	0.145	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.031	0.020	8.700	-0.210	-0.210	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.017	0.004	7.615	0.516	0.516	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.863	0.920	3.894	-0.605	-0.444	0.000	-0.082	-0.079	0.000
20	A	30	VAL	0	-0.002	-0.002	3.498	0.308	0.732	0.000	-0.048	-0.377	0.000
21	A	31	VAL	0	-0.027	-0.016	4.186	0.725	0.876	-0.001	-0.033	-0.116	0.000
22	A	32	ASP	-1	-0.900	-0.949	7.012	-0.287	-0.287	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.030	-0.008	8.364	0.062	0.062	0.000	0.000	0.000	0.000
24	A	34	ALA	0	-0.012	0.000	9.556	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.011	0.005	7.354	-0.380	-0.380	0.000	0.000	0.000	0.000
26	A	36	GLN	0	0.017	0.013	8.310	0.646	0.646	0.000	0.000	0.000	0.000
27	A	37	ILE	0	-0.016	-0.017	9.141	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	38	ILE	0	-0.026	-0.017	8.917	0.238	0.238	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.016	0.015	11.844	0.238	0.238	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.830	0.896	13.716	0.774	0.774	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.024	0.002	16.479	0.120	0.120	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.913	0.951	19.001	0.295	0.295	0.000	0.000	0.000	0.000
33	A	43	GLN	0	0.038	0.018	21.748	0.039	0.039	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.836	0.911	24.545	0.218	0.218	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.000	0.005	25.171	0.018	0.018	0.000	0.000	0.000	0.000
36	A	46	HIS	0	-0.052	-0.030	28.300	0.015	0.015	0.000	0.000	0.000	0.000
37	A	47	LEU	0	0.056	0.045	26.325	0.017	0.017	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.028	-0.005	29.860	0.012	0.012	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.895	-0.957	31.688	-0.217	-0.217	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.007	-0.002	33.639	0.015	0.015	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.057	-0.008	32.644	0.002	0.002	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.036	0.027	35.177	0.004	0.004	0.000	0.000	0.000	0.000
43	A	53	PRO	0	-0.002	-0.027	38.311	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.863	-0.934	39.461	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	55	ASN	0	-0.054	-0.022	35.185	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	56	MET	0	0.005	0.021	34.871	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.036	-0.024	29.412	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	58	SER	0	0.004	-0.029	33.824	0.006	0.006	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.718	-0.833	34.157	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.813	-0.870	33.913	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.033	-0.013	32.185	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.042	-0.013	29.678	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.005	-0.014	29.022	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.810	0.902	29.282	0.181	0.181	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.024	0.007	25.984	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.000	-0.005	24.786	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.018	0.004	24.833	0.008	0.008	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.051	-0.007	21.890	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.014	-0.004	19.767	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.046	0.028	20.078	0.004	0.004	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.032	-0.017	20.773	0.019	0.019	0.000	0.000	0.000	0.000
62	A	72	PHE	0	-0.060	-0.054	17.310	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	73	ALA	0	0.036	0.021	16.038	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.880	-0.929	15.805	0.075	0.075	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.862	0.931	15.672	0.296	0.296	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.000	0.007	10.683	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	77	GLN	0	-0.056	-0.023	11.528	0.127	0.127	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.019	0.011	10.442	0.038	0.038	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.034	-0.002	6.692	0.367	0.367	0.000	0.000	0.000	0.000
70	A	80	SER	0	0.029	0.023	6.642	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.064	0.000	8.610	-0.351	-0.351	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.040	-0.005	5.878	-0.276	-0.276	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.034	-0.011	4.891	-0.471	-0.471	0.000	0.000	0.000	0.000
74	A	84	VAL	0	0.002	-0.001	5.813	-0.513	-0.513	0.000	0.000	0.000	0.000
75	A	85	CYS	0	-0.024	0.008	9.250	0.228	0.228	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.012	-0.006	11.367	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	87	VAL	0	0.031	0.020	15.060	0.095	0.095	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.008	-0.018	17.356	0.047	0.047	0.000	0.000	0.000	0.000
79	A	89	THR	0	0.024	0.017	20.699	0.024	0.024	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.006	-0.009	23.086	0.032	0.032	0.000	0.000	0.000	0.000
81	A	91	THR	0	0.026	0.000	26.611	0.027	0.027	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.002	-0.007	22.991	0.025	0.025	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.767	0.878	23.941	0.439	0.439	0.000	0.000	0.000	0.000
84	A	94	GLN	0	-0.070	-0.032	28.102	0.010	0.010	0.000	0.000	0.000	0.000
85	A	95	ALA	0	0.012	0.014	29.600	0.017	0.017	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.041	0.022	30.888	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.004	0.004	32.182	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.030	0.008	26.827	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.004	-0.010	26.899	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.799	-0.866	27.616	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	101	PHE	0	0.009	0.002	23.913	0.003	0.003	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.021	0.001	22.175	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	103	LYS	1	0.813	0.904	23.987	0.147	0.147	0.000	0.000	0.000	0.000
94	A	104	ARG	1	0.701	0.784	26.406	0.142	0.142	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.040	0.014	21.911	0.013	0.013	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.859	-0.926	21.254	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.853	0.933	22.536	0.060	0.060	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.027	-0.013	22.940	0.021	0.021	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.004	0.002	16.596	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	110	PRO	0	-0.023	0.013	15.138	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.021	-0.049	11.395	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.010	0.006	13.938	0.018	0.018	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.018	0.000	16.005	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.826	-0.896	13.404	-0.826	-0.826	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.009	0.003	17.953	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.004	0.013	18.189	0.012	0.012	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.082	0.042	21.416	0.024	0.024	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.015	0.003	23.511	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	119	ASN	0	0.019	-0.010	24.996	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.743	-0.853	18.445	-0.719	-0.719	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.786	-0.891	20.264	-0.583	-0.583	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.013	-0.004	21.053	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.778	0.847	20.306	0.512	0.512	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.002	0.005	14.883	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	125	ILE	0	-0.008	-0.016	17.785	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.021	-0.007	20.299	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	127	MET	0	0.014	0.005	15.993	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.002	-0.004	16.448	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	129	VAL	0	-0.020	-0.005	17.477	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.784	-0.884	19.500	-0.563	-0.563	0.000	0.000	0.000	0.000
121	A	131	HIS	1	0.806	0.914	13.264	1.338	1.338	0.000	0.000	0.000	0.000
122	A	132	THR	0	-0.078	-0.045	16.387	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	133	GLN	0	-0.008	-0.038	18.696	0.042	0.042	0.000	0.000	0.000	0.000
124	A	134	PRO	0	-0.004	0.000	22.003	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.918	-0.938	23.269	-0.357	-0.357	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.927	0.959	22.788	0.471	0.471	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.015	0.013	26.490	0.020	0.020	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.835	0.916	27.883	0.266	0.266	0.000	0.000	0.000	0.000
129	A	139	LYS	1	0.794	0.888	24.734	0.508	0.508	0.000	0.000	0.000	0.000
130	A	140	LEU	0	0.002	0.010	28.749	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	141	VAL	0	-0.013	-0.009	24.178	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	142	ILE	0	-0.004	-0.005	27.608	0.017	0.017	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.803	-0.882	24.188	-0.517	-0.517	0.000	0.000	0.000	0.000
134	A	144	ILE	0	0.010	0.006	27.366	0.023	0.023	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.091	0.062	27.743	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.031	-0.002	28.222	0.028	0.028	0.000	0.000	0.000	0.000
137	A	147	GLY	0	-0.007	-0.020	29.663	0.025	0.025	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.116	-0.080	27.788	0.017	0.017	0.000	0.000	0.000	0.000
139	A	149	THR	0	0.015	-0.012	29.695	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.800	-0.838	25.416	-0.374	-0.374	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.012	-0.012	28.170	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	152	VAL	0	-0.004	-0.005	24.523	0.000	0.000	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.004	0.014	27.815	0.010	0.010	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.030	0.014	26.004	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.847	-0.931	25.919	-0.324	-0.324	0.000	0.000	0.000	0.000
146	A	156	ASN	0	0.002	0.012	22.737	0.009	0.009	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.020	-0.027	17.723	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.763	-0.827	20.821	-0.556	-0.556	0.000	0.000	0.000	0.000
149	A	159	PRO	0	-0.050	-0.032	22.136	0.031	0.031	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.053	-0.020	25.161	0.019	0.019	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.042	-0.018	28.958	0.027	0.027	0.000	0.000	0.000	0.000
152	A	162	VAL	0	-0.024	-0.014	25.299	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.819	-0.881	28.250	-0.258	-0.258	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.037	-0.039	28.099	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.785	0.872	30.036	0.287	0.287	0.000	0.000	0.000	0.000
156	A	166	ARG	1	1.000	1.001	32.316	0.219	0.219	0.000	0.000	0.000	0.000
157	A	167	MET	0	-0.010	-0.006	33.383	0.029	0.029	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.060	0.057	32.388	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	169	CYS	0	-0.064	-0.028	31.485	0.018	0.018	0.000	0.000	0.000	0.000
160	A	170	VAL	0	0.047	0.024	32.207	0.014	0.014	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.011	0.007	34.743	0.015	0.015	0.000	0.000	0.000	0.000
162	A	172	PHE	0	0.019	-0.012	36.636	0.013	0.013	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.007	0.005	37.973	0.011	0.011	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.033	-0.017	39.215	0.009	0.009	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.030	-0.008	39.776	0.009	0.009	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.025	-0.017	40.997	0.005	0.005	0.000	0.000	0.000	0.000
167	A	177	PHE	0	-0.027	-0.012	41.973	0.005	0.005	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.083	0.054	44.127	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.018	-0.004	45.336	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	GLY	0	0.027	0.025	43.419	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.039	-0.018	44.275	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.020	0.026	44.247	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.006	0.000	47.347	0.004	0.004	0.000	0.000	0.000	0.000
174	A	184	LYS	1	0.981	0.968	48.327	0.101	0.101	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.837	-0.904	49.416	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	186	ASN	0	-0.008	0.002	46.224	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.030	0.013	41.748	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	188	GLN	0	0.050	0.015	44.798	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.888	0.933	46.567	0.122	0.122	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.019	0.016	41.398	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.728	0.814	41.821	0.161	0.161	0.000	0.000	0.000	0.000
182	A	192	MET	0	-0.024	-0.010	42.584	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.021	0.020	42.375	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.006	-0.016	38.282	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	195	ALA	0	0.008	0.001	39.227	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.008	0.005	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	197	LYS	1	0.862	0.928	37.645	0.203	0.203	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.010	0.008	34.976	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.901	-0.951	38.504	-0.165	-0.165	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.019	-0.012	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	201	LEU	0	-0.004	0.014	33.962	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.048	-0.024	37.862	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	203	TRP	0	0.019	0.005	39.669	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	204	GLN	0	0.043	0.012	35.330	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.060	0.008	31.206	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.841	0.909	36.184	0.187	0.187	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.041	-0.008	39.002	0.003	0.003	0.000	0.000	0.000	0.000
198	A	208	GLN	0	-0.006	0.021	33.180	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	209	GLY	0	0.034	0.026	35.374	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	210	TRP	0	-0.032	-0.038	32.228	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	211	ASN	0	-0.027	-0.012	31.714	0.013	0.013	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.011	0.007	29.565	0.013	0.013	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.012	0.008	30.846	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	214	MET	0	0.016	0.041	25.880	0.020	0.020	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.029	-0.005	27.651	0.006	0.006	0.000	0.000	0.000	0.000
206	A	216	ALA	0	0.005	0.000	23.450	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.028	-0.055	24.224	0.046	0.046	0.000	0.000	0.000	0.000
208	A	218	GLY	0	-0.001	-0.004	25.391	0.022	0.022	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.057	-0.028	28.109	0.031	0.031	0.000	0.000	0.000	0.000
210	A	220	ILE	0	0.017	0.021	28.767	0.024	0.024	0.000	0.000	0.000	0.000
211	A	221	LYS	1	0.862	0.923	26.387	0.375	0.375	0.000	0.000	0.000	0.000
212	A	222	ALA	0	-0.016	-0.006	29.619	0.017	0.017	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.004	-0.007	32.693	0.017	0.017	0.000	0.000	0.000	0.000
214	A	224	HIS	0	0.023	0.001	30.466	0.010	0.010	0.000	0.000	0.000	0.000
215	A	225	GLU	-1	-0.791	-0.882	30.300	-0.305	-0.305	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.019	-0.009	33.941	0.016	0.016	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.004	0.003	36.411	0.014	0.014	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.037	-0.006	31.823	0.010	0.010	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.896	-0.956	37.063	-0.163	-0.163	0.000	0.000	0.000	0.000
220	A	230	MET	0	-0.119	-0.044	39.371	0.010	0.010	0.000	0.000	0.000	0.000
221	A	231	GLY	0	0.015	0.019	40.948	0.009	0.009	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.927	-0.952	39.674	-0.166	-0.166	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.897	0.921	37.819	0.144	0.144	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.757	-0.842	35.075	-0.226	-0.226	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.011	0.007	33.857	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.062	-0.026	33.277	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	237	ILE	0	-0.005	0.004	33.025	0.020	0.020	0.000	0.000	0.000	0.000
228	A	238	THR	0	0.037	0.003	36.469	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	239	PRO	0	0.015	0.008	39.536	0.003	0.003	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.843	-0.905	42.253	-0.172	-0.172	0.000	0.000	0.000	0.000
231	A	241	ARG	1	0.786	0.852	38.267	0.211	0.211	0.000	0.000	0.000	0.000
232	A	242	LEU	0	0.037	0.023	38.523	0.002	0.002	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.817	-0.921	41.396	-0.156	-0.156	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.773	0.884	44.167	0.158	0.158	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.050	0.024	38.127	0.005	0.005	0.000	0.000	0.000	0.000
236	A	246	VAL	0	-0.008	0.006	42.482	0.005	0.005	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.854	0.915	44.476	0.133	0.133	0.000	0.000	0.000	0.000
238	A	248	GLU	-1	-0.787	-0.854	44.555	-0.123	-0.123	0.000	0.000	0.000	0.000
239	A	249	VAL	0	0.018	-0.001	41.498	0.005	0.005	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.050	-0.026	44.894	0.006	0.006	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.783	0.893	48.066	0.131	0.131	0.000	0.000	0.000	0.000
242	A	252	HIS	0	-0.022	0.004	46.354	0.002	0.002	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.889	0.919	48.493	0.110	0.110	0.000	0.000	0.000	0.000
244	A	254	ASN	0	-0.027	-0.018	45.448	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	255	PHE	0	0.057	0.022	40.228	0.000	0.000	0.000	0.000	0.000	0.000
246	A	256	ALA	0	0.042	0.025	42.241	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	257	SER	0	0.004	-0.004	43.872	0.001	0.001	0.000	0.000	0.000	0.000
248	A	258	LEU	0	-0.018	0.003	40.143	0.003	0.003	0.000	0.000	0.000	0.000
249	A	259	SER	0	-0.017	-0.015	42.009	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	260	LEU	0	0.003	0.000	40.053	0.005	0.005	0.000	0.000	0.000	0.000
251	A	261	PRO	0	0.008	0.020	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	262	GLY	0	0.059	0.029	35.914	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.047	-0.024	34.996	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	264	SER	0	-0.008	-0.019	32.250	0.009	0.009	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.759	-0.885	35.138	-0.157	-0.157	0.000	0.000	0.000	0.000
256	A	266	GLU	-1	-0.826	-0.889	29.532	-0.269	-0.269	0.000	0.000	0.000	0.000
257	A	267	ARG	1	0.924	0.983	29.440	0.290	0.290	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.833	0.899	33.927	0.149	0.149	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.080	-0.042	34.834	0.003	0.003	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.029	0.010	32.894	0.003	0.003	0.000	0.000	0.000	0.000
261	A	271	PHE	0	0.004	0.001	35.165	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.029	0.020	36.708	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	273	PRO	0	0.009	0.005	37.627	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.024	0.002	35.015	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	275	LEU	0	0.006	0.006	35.737	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	276	ALA	0	0.017	0.009	37.905	0.002	0.002	0.000	0.000	0.000	0.000
267	A	277	ILE	0	-0.019	-0.011	34.496	0.003	0.003	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.008	0.008	33.715	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	279	CYS	0	-0.037	-0.023	36.363	0.003	0.003	0.000	0.000	0.000	0.000
270	A	280	GLY	0	0.062	0.038	39.796	0.004	0.004	0.000	0.000	0.000	0.000
271	A	281	VAL	0	-0.013	-0.018	33.878	0.002	0.002	0.000	0.000	0.000	0.000
272	A	282	PHE	0	-0.018	-0.018	35.507	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	ASP	-1	-0.832	-0.874	38.982	-0.173	-0.173	0.000	0.000	0.000	0.000
274	A	284	ALA	0	-0.030	-0.013	39.020	0.005	0.005	0.000	0.000	0.000	0.000
275	A	285	LEU	0	0.002	-0.006	34.778	0.004	0.004	0.000	0.000	0.000	0.000
276	A	286	ALA	0	-0.009	0.001	38.903	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	287	ILE	0	0.009	0.027	34.354	0.005	0.005	0.000	0.000	0.000	0.000
278	A	288	ARG	1	0.873	0.925	38.142	0.201	0.201	0.000	0.000	0.000	0.000
279	A	289	GLU	-1	-0.767	-0.879	35.201	-0.244	-0.244	0.000	0.000	0.000	0.000
280	A	290	LEU	0	-0.055	-0.023	30.692	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	291	ARG	1	0.864	0.914	29.823	0.302	0.302	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.017	-0.008	26.318	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	293	SER	0	-0.008	-0.010	21.752	0.002	0.002	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.884	-0.929	21.036	-0.655	-0.655	0.000	0.000	0.000	0.000
285	A	295	GLY	0	-0.009	0.006	18.163	-0.082	-0.082	0.000	0.000	0.000	0.000
286	A	296	ALA	0	-0.019	-0.013	17.899	0.092	0.092	0.000	0.000	0.000	0.000
287	A	297	LEU	0	0.029	0.017	17.041	-0.111	-0.111	0.000	0.000	0.000	0.000
288	A	298	ARG	1	0.833	0.906	14.602	0.678	0.678	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.714	-0.846	12.751	-1.329	-1.329	0.000	0.000	0.000	0.000
290	A	300	GLY	0	0.048	0.031	12.430	-0.219	-0.219	0.000	0.000	0.000	0.000
291	A	301	VAL	0	-0.021	-0.021	11.080	-0.134	-0.134	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.019	-0.015	7.972	-0.262	-0.262	0.000	0.000	0.000	0.000
293	A	303	TYR	0	0.057	0.005	7.765	-0.756	-0.756	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.820	-0.876	9.883	-1.302	-1.302	0.000	0.000	0.000	0.000
295	A	305	MET	0	-0.066	-0.029	6.142	0.151	0.151	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.826	-0.898	5.290	-3.330	-3.330	0.000	0.000	0.000	0.000
297	A	307	GLY	0	0.019	0.001	6.316	0.415	0.415	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.739	0.849	8.704	1.452	1.452	0.000	0.000	0.000	0.000
299	A	309	PHE	0	-0.050	-0.025	2.919	-2.664	-1.270	0.849	-0.652	-1.592	-0.007
300	A	310	ARG	1	0.775	0.880	5.714	2.965	2.965	0.000	0.000	0.000	0.000
301	A	311	HIS	0	-0.011	-0.009	8.784	0.150	0.150	0.000	0.000	0.000	0.000
302	A	312	GLN	0	-0.020	0.004	11.054	0.031	0.031	0.000	0.000	0.000	0.000
303	A	313	ASP	-1	-0.750	-0.861	12.415	-0.935	-0.935	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.030	0.013	14.236	0.131	0.131	0.000	0.000	0.000	0.000
305	A	315	ARG	1	0.836	0.913	14.512	0.691	0.691	0.000	0.000	0.000	0.000
306	A	316	SER	0	0.014	0.004	18.019	0.075	0.075	0.000	0.000	0.000	0.000
307	A	317	ARG	1	0.812	0.878	20.094	0.540	0.540	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.024	-0.011	21.361	0.042	0.042	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.012	0.010	22.809	0.034	0.034	0.000	0.000	0.000	0.000
310	A	320	SER	0	0.002	-0.017	23.935	0.037	0.037	0.000	0.000	0.000	0.000
311	A	321	SER	0	-0.055	-0.039	25.587	0.021	0.021	0.000	0.000	0.000	0.000
312	A	322	LEU	0	-0.007	0.003	27.346	0.019	0.019	0.000	0.000	0.000	0.000
313	A	323	ALA	0	0.021	-0.006	28.798	0.018	0.018	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.026	-0.011	30.411	0.023	0.023	0.000	0.000	0.000	0.000
315	A	325	GLN	0	-0.042	-0.015	31.477	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	326	TYR	0	-0.039	-0.029	32.659	0.013	0.013	0.000	0.000	0.000	0.000
317	A	327	HIS	0	-0.009	0.009	35.245	0.016	0.016	0.000	0.000	0.000	0.000
318	A	328	ILE	0	-0.022	0.012	32.039	0.010	0.010	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.705	-0.840	35.943	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	330	SER	0	0.033	0.000	33.204	0.000	0.000	0.000	0.000	0.000	0.000
321	A	331	GLU	-1	-0.855	-0.913	33.481	-0.064	-0.064	0.000	0.000	0.000	0.000
322	A	332	GLN	0	-0.018	-0.011	35.485	0.010	0.010	0.000	0.000	0.000	0.000
323	A	333	ALA	0	-0.013	-0.005	30.987	0.004	0.004	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.837	0.902	29.583	0.052	0.052	0.000	0.000	0.000	0.000
325	A	335	ARG	1	0.891	0.944	31.844	0.064	0.064	0.000	0.000	0.000	0.000
326	A	336	VAL	0	0.034	0.039	31.819	0.009	0.009	0.000	0.000	0.000	0.000
327	A	337	LEU	0	-0.042	0.001	25.578	0.006	0.006	0.000	0.000	0.000	0.000
328	A	338	ASP	-1	-0.840	-0.906	29.083	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	339	THR	0	-0.008	-0.008	30.731	0.015	0.015	0.000	0.000	0.000	0.000
330	A	340	THR	0	-0.011	-0.032	28.173	0.007	0.007	0.000	0.000	0.000	0.000
331	A	341	MET	0	-0.046	-0.011	23.361	0.001	0.001	0.000	0.000	0.000	0.000
332	A	342	GLN	0	-0.017	-0.007	27.854	0.012	0.012	0.000	0.000	0.000	0.000
333	A	343	MET	0	0.032	0.034	30.600	0.011	0.011	0.000	0.000	0.000	0.000
334	A	344	TYR	0	-0.048	-0.075	20.724	0.004	0.004	0.000	0.000	0.000	0.000
335	A	345	GLU	-1	-0.820	-0.877	24.217	0.147	0.147	0.000	0.000	0.000	0.000
336	A	346	GLN	0	0.044	0.027	26.716	0.021	0.021	0.000	0.000	0.000	0.000
337	A	347	TRP	0	-0.012	-0.008	23.985	0.006	0.006	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.713	0.813	19.885	-0.112	-0.112	0.000	0.000	0.000	0.000
339	A	349	GLU	-1	-0.927	-0.981	24.978	0.169	0.169	0.000	0.000	0.000	0.000
340	A	350	GLN	0	-0.008	0.004	27.108	0.009	0.009	0.000	0.000	0.000	0.000
341	A	351	GLN	0	-0.024	-0.012	26.455	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	352	PRO	0	0.074	0.049	22.396	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	353	LYS	1	0.829	0.888	18.982	-0.335	-0.335	0.000	0.000	0.000	0.000
344	A	354	LEU	0	-0.046	-0.004	21.644	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	355	ALA	0	0.055	0.040	21.560	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	356	HIS	0	-0.045	-0.031	15.799	0.072	0.072	0.000	0.000	0.000	0.000
347	A	357	PRO	0	0.067	0.022	13.992	-0.064	-0.064	0.000	0.000	0.000	0.000
348	A	358	GLN	0	0.012	0.009	14.560	-0.110	-0.110	0.000	0.000	0.000	0.000
349	A	359	LEU	0	-0.002	-0.009	16.138	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	360	GLU	-1	-0.794	-0.850	18.696	0.049	0.049	0.000	0.000	0.000	0.000
351	A	361	ALA	0	0.004	0.001	17.328	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	362	LEU	0	-0.008	-0.006	19.427	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	363	LEU	0	0.013	0.015	21.727	0.003	0.003	0.000	0.000	0.000	0.000
354	A	364	ARG	1	0.913	0.942	20.886	0.115	0.115	0.000	0.000	0.000	0.000
355	A	365	TRP	0	0.007	-0.011	17.131	0.001	0.001	0.000	0.000	0.000	0.000
356	A	366	ALA	0	0.011	0.002	24.570	0.004	0.004	0.000	0.000	0.000	0.000
357	A	367	ALA	0	0.010	-0.003	27.303	0.006	0.006	0.000	0.000	0.000	0.000
358	A	368	MET	0	-0.039	-0.008	24.962	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.009	-0.003	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	370	HIS	0	-0.018	-0.018	30.237	0.006	0.006	0.000	0.000	0.000	0.000
361	A	371	GLU	-1	-0.791	-0.853	32.805	-0.084	-0.084	0.000	0.000	0.000	0.000
362	A	372	VAL	0	0.032	0.013	31.542	0.003	0.003	0.000	0.000	0.000	0.000
363	A	373	GLY	0	0.019	-0.009	34.832	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	374	LEU	0	-0.011	-0.011	37.613	0.006	0.006	0.000	0.000	0.000	0.000
365	A	375	ASN	0	-0.055	-0.031	38.084	0.010	0.010	0.000	0.000	0.000	0.000
366	A	376	ILE	0	-0.036	0.011	38.490	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	ASN	0	0.006	-0.026	41.850	0.012	0.012	0.000	0.000	0.000	0.000
368	A	378	HIS	0	0.116	0.070	42.043	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	379	SER	0	-0.010	-0.016	43.557	0.004	0.004	0.000	0.000	0.000	0.000
370	A	380	GLY	0	-0.053	-0.034	42.819	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	381	LEU	0	-0.013	0.016	38.014	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	382	HIS	0	0.045	0.013	36.466	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	383	ARG	1	0.898	0.947	35.779	0.082	0.082	0.000	0.000	0.000	0.000
374	A	384	HIS	0	-0.009	0.008	36.740	-0.014	-0.014	0.000	0.000	0.000	0.000
375	A	385	SER	0	0.039	-0.008	33.510	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	386	ALA	0	-0.020	0.005	32.042	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	387	TYR	0	0.000	0.006	32.151	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	388	ILE	0	0.045	0.033	31.673	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	389	LEU	0	0.004	0.008	27.506	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	390	GLN	0	-0.045	-0.020	28.161	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	391	ASN	0	-0.090	-0.054	29.779	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	392	SER	0	-0.009	-0.001	28.987	0.001	0.001	0.000	0.000	0.000	0.000
383	A	393	ASP	-1	-0.798	-0.870	25.754	-0.428	-0.428	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.011	-0.007	23.539	0.006	0.006	0.000	0.000	0.000	0.000
385	A	395	PRO	0	-0.015	-0.009	21.514	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	396	GLY	0	0.071	0.034	17.297	0.019	0.019	0.000	0.000	0.000	0.000
387	A	397	PHE	0	-0.010	-0.013	16.875	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	398	ASN	0	-0.049	-0.023	16.612	0.068	0.068	0.000	0.000	0.000	0.000
389	A	399	GLN	0	0.066	-0.003	19.569	0.036	0.036	0.000	0.000	0.000	0.000
390	A	400	GLU	-1	-0.731	-0.831	21.194	-0.203	-0.203	0.000	0.000	0.000	0.000
391	A	401	GLN	0	0.009	-0.007	15.345	0.044	0.044	0.000	0.000	0.000	0.000
392	A	402	GLN	0	-0.030	-0.012	20.970	0.011	0.011	0.000	0.000	0.000	0.000
393	A	403	LEU	0	0.025	0.014	23.895	0.030	0.030	0.000	0.000	0.000	0.000
394	A	404	MET	0	-0.030	0.009	22.550	0.038	0.038	0.000	0.000	0.000	0.000
395	A	405	MET	0	0.014	0.007	23.656	0.022	0.022	0.000	0.000	0.000	0.000
396	A	406	ALA	0	0.016	0.010	25.527	0.020	0.020	0.000	0.000	0.000	0.000
397	A	407	THR	0	-0.045	-0.049	28.366	0.022	0.022	0.000	0.000	0.000	0.000
398	A	408	LEU	0	-0.018	-0.010	25.480	0.016	0.016	0.000	0.000	0.000	0.000
399	A	409	VAL	0	0.017	0.018	29.440	0.014	0.014	0.000	0.000	0.000	0.000
400	A	410	ARG	1	0.923	0.960	31.879	0.106	0.106	0.000	0.000	0.000	0.000
401	A	411	TYR	0	-0.060	-0.043	33.322	0.009	0.009	0.000	0.000	0.000	0.000
402	A	412	HIS	0	0.054	0.043	33.446	0.004	0.004	0.000	0.000	0.000	0.000
403	A	413	ARG	1	0.853	0.909	35.110	0.069	0.069	0.000	0.000	0.000	0.000
404	A	414	LYS	1	0.947	0.974	39.017	0.051	0.051	0.000	0.000	0.000	0.000
405	A	415	ALA	0	0.067	0.043	40.774	0.002	0.002	0.000	0.000	0.000	0.000
406	A	416	ILE	0	-0.029	0.008	35.290	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	417	LYS	1	0.811	0.876	38.187	0.062	0.062	0.000	0.000	0.000	0.000
408	A	418	LEU	0	0.050	0.023	34.404	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	419	ASP	-1	-0.820	-0.912	35.563	-0.050	-0.050	0.000	0.000	0.000	0.000
410	A	420	ASP	-1	-0.870	-0.892	36.683	-0.079	-0.079	0.000	0.000	0.000	0.000
411	A	421	LEU	0	-0.032	-0.019	31.650	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	422	PRO	0	0.013	0.010	28.817	0.004	0.004	0.000	0.000	0.000	0.000
413	A	423	ARG	1	0.894	0.937	29.524	0.094	0.094	0.000	0.000	0.000	0.000
414	A	424	PHE	0	0.007	0.011	24.034	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	425	THR	0	-0.042	-0.044	22.315	0.020	0.020	0.000	0.000	0.000	0.000
416	A	426	LEU	0	0.012	0.014	17.298	0.023	0.023	0.000	0.000	0.000	0.000
417	A	427	PHE	0	-0.031	-0.004	18.237	0.028	0.028	0.000	0.000	0.000	0.000
418	A	428	LYS	1	0.845	0.897	21.148	0.085	0.085	0.000	0.000	0.000	0.000
419	A	429	LYS	1	0.935	0.963	25.031	0.068	0.068	0.000	0.000	0.000	0.000
420	A	430	LYS	1	0.986	0.998	25.989	-0.072	-0.072	0.000	0.000	0.000	0.000
421	A	431	GLN	0	0.042	0.021	19.742	-0.014	-0.014	0.000	0.000	0.000	0.000
422	A	432	PHE	0	0.027	-0.007	24.584	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	433	LEU	0	-0.021	-0.007	26.239	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	434	PRO	0	0.109	0.056	27.570	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	435	LEU	0	0.015	0.013	23.661	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	436	ILE	0	-0.031	-0.013	27.821	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	437	GLN	0	-0.019	0.000	31.042	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	438	LEU	0	0.027	0.012	27.830	0.000	0.000	0.000	0.000	0.000	0.000
429	A	439	LEU	0	-0.004	0.002	29.389	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	440	ARG	1	0.658	0.799	31.557	0.043	0.043	0.000	0.000	0.000	0.000
431	A	441	LEU	0	0.023	0.015	34.755	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	442	GLY	0	0.045	0.026	33.317	0.003	0.003	0.000	0.000	0.000	0.000
433	A	443	VAL	0	-0.043	-0.037	33.921	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	444	LEU	0	-0.071	-0.018	36.287	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	445	LEU	0	0.019	-0.002	37.240	0.001	0.001	0.000	0.000	0.000	0.000
436	A	446	ASN	0	-0.024	-0.025	36.398	0.001	0.001	0.000	0.000	0.000	0.000
437	A	447	ASN	0	0.020	0.017	39.618	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	448	GLN	0	-0.045	-0.020	42.375	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	449	ARG	1	0.767	0.848	39.124	0.076	0.076	0.000	0.000	0.000	0.000
440	A	450	GLN	0	-0.039	-0.029	40.841	0.005	0.005	0.000	0.000	0.000	0.000
441	A	451	ALA	0	-0.023	0.004	42.891	0.003	0.003	0.000	0.000	0.000	0.000
442	A	452	THR	0	-0.051	-0.043	40.526	0.003	0.003	0.000	0.000	0.000	0.000
443	A	453	THR	0	-0.016	-0.002	43.135	0.000	0.000	0.000	0.000	0.000	0.000
444	A	454	THR	0	0.006	-0.004	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	455	PRO	0	-0.010	0.006	39.256	0.002	0.002	0.000	0.000	0.000	0.000
446	A	456	PRO	0	-0.056	-0.033	39.768	0.002	0.002	0.000	0.000	0.000	0.000
447	A	457	THR	0	-0.028	-0.025	39.078	0.003	0.003	0.000	0.000	0.000	0.000
448	A	458	LEU	0	0.034	0.002	36.039	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	459	THR	0	-0.005	0.000	36.111	0.005	0.005	0.000	0.000	0.000	0.000
450	A	460	LEU	0	-0.026	-0.012	32.076	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	461	ILE	0	-0.042	-0.002	34.705	0.012	0.012	0.000	0.000	0.000	0.000
452	A	462	THR	0	-0.039	-0.036	32.223	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	463	ASP	-1	-0.902	-0.948	34.815	0.082	0.082	0.000	0.000	0.000	0.000
454	A	464	ASP	-1	-0.878	-0.933	32.815	0.040	0.040	0.000	0.000	0.000	0.000
455	A	465	SER	0	-0.053	-0.028	33.355	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	466	HIS	0	-0.055	-0.017	35.179	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	467	TRP	0	-0.021	-0.026	30.720	0.003	0.003	0.000	0.000	0.000	0.000
458	A	468	THR	0	-0.094	-0.068	37.583	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	469	LEU	0	0.042	0.023	36.098	0.004	0.004	0.000	0.000	0.000	0.000
460	A	470	ARG	1	0.795	0.889	39.700	-0.055	-0.055	0.000	0.000	0.000	0.000
461	A	471	PHE	0	0.052	0.030	40.719	0.000	0.000	0.000	0.000	0.000	0.000
462	A	472	PRO	0	0.010	0.003	42.866	0.003	0.003	0.000	0.000	0.000	0.000
463	A	473	HIS	0	-0.018	-0.018	45.505	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	474	ASP	-1	-0.873	-0.927	49.148	0.018	0.018	0.000	0.000	0.000	0.000
465	A	475	TRP	0	0.031	0.036	43.587	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	476	PHE	0	0.018	-0.014	44.232	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	477	SER	0	-0.076	-0.041	49.612	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	478	GLN	0	-0.045	-0.028	50.766	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	479	ASN	0	-0.032	-0.020	47.214	-0.006	-0.006	0.000	0.000	0.000	0.000
470	A	480	ALA	0	0.066	0.029	48.603	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	481	LEU	0	-0.024	-0.012	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	482	VAL	0	0.042	0.017	43.459	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	483	LEU	0	0.012	0.026	45.444	0.000	0.000	0.000	0.000	0.000	0.000
474	A	484	LEU	0	0.041	0.026	47.378	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	485	ASP	-1	-0.876	-0.923	44.013	-0.035	-0.035	0.000	0.000	0.000	0.000
476	A	486	LEU	0	-0.023	-0.010	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	487	GLU	-1	-0.874	-0.944	44.062	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	488	LYS	1	0.830	0.906	45.523	0.027	0.027	0.000	0.000	0.000	0.000
479	A	489	GLU	-1	-0.761	-0.850	38.483	-0.035	-0.035	0.000	0.000	0.000	0.000
480	A	490	GLN	0	-0.031	-0.037	42.228	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	491	GLU	-1	-0.922	-0.951	44.013	-0.017	-0.017	0.000	0.000	0.000	0.000
482	A	492	TYR	0	-0.084	-0.058	41.442	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	493	TRP	0	-0.076	-0.047	35.552	0.000	0.000	0.000	0.000	0.000	0.000
484	A	494	GLU	-1	-0.878	-0.942	41.273	0.008	0.008	0.000	0.000	0.000	0.000
485	A	495	GLY	0	-0.046	-0.004	43.913	0.000	0.000	0.000	0.000	0.000	0.000
486	A	496	VAL	0	-0.090	-0.049	37.262	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	497	ALA	0	0.009	-0.007	39.919	0.005	0.005	0.000	0.000	0.000	0.000
488	A	498	GLY	0	0.012	0.011	38.045	0.000	0.000	0.000	0.000	0.000	0.000
489	A	499	TRP	0	-0.029	-0.026	33.526	0.001	0.001	0.000	0.000	0.000	0.000
490	A	500	ARG	1	0.928	0.968	38.529	-0.026	-0.026	0.000	0.000	0.000	0.000
491	A	501	LEU	0	0.009	0.019	38.644	0.004	0.004	0.000	0.000	0.000	0.000
492	A	502	LYS	1	0.939	0.976	41.241	-0.038	-0.038	0.000	0.000	0.000	0.000
493	A	503	ILE	0	0.042	0.020	42.010	0.001	0.001	0.000	0.000	0.000	0.000
494	A	504	GLU	-1	-0.816	-0.874	43.451	0.045	0.045	0.000	0.000	0.000	0.000
495	A	505	GLU	-1	-0.834	-0.930	44.943	0.014	0.014	0.000	0.000	0.000	0.000
496	A	506	GLU	-1	-0.853	-0.894	41.782	0.049	0.049	0.000	0.000	0.000	0.000

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