FMO DATABASE

FMODB ID: 89QJY

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	OptH
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	-9732644.164332
FMO2-HF: Nuclear repulsion	9534647.634811
FMO2-HF: Total energy	-197996.529521
FMO2-MP2: Total energy	-198572.637548

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.
-8.17	-2.708	1.036	-2.239	-4.257	-0.012

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 : -0.031 / q_NPA : -0.021

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	-0.013	-0.016	2.818	-2.466	0.653	0.188	-1.360	-1.947	-0.003
4	A	14	ALA	0	-0.009	-0.013	5.615	0.496	0.496	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.024	0.027	9.171	0.044	0.044	0.000	0.000	0.000	0.000
6	A	16	VAL	0	-0.041	-0.029	11.660	0.155	0.155	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.861	-0.929	15.103	-0.640	-0.640	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.008	-0.015	18.108	0.060	0.060	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.055	0.022	21.357	0.016	0.016	0.000	0.000	0.000	0.000
10	A	20	SER	0	-0.047	-0.024	23.944	0.027	0.027	0.000	0.000	0.000	0.000
11	A	21	ASN	0	0.029	0.002	27.129	0.041	0.041	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.079	-0.048	24.114	0.024	0.024	0.000	0.000	0.000	0.000
13	A	23	PHE	0	0.056	0.066	20.991	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	24	HIS	0	-0.016	-0.029	18.413	0.024	0.024	0.000	0.000	0.000	0.000
15	A	25	MET	0	0.032	0.024	13.745	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	26	VAL	0	-0.053	-0.029	12.072	0.134	0.134	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.041	0.021	8.199	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.004	0.003	7.525	0.515	0.515	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.993	1.002	3.582	-0.985	-0.794	0.001	-0.093	-0.099	0.000
20	A	30	VAL	0	0.003	0.005	3.710	0.893	1.289	-0.001	-0.039	-0.356	0.000
21	A	31	VAL	0	-0.044	-0.024	4.338	0.110	0.242	-0.001	-0.019	-0.111	0.000
22	A	32	ASP	-1	-0.864	-0.934	6.957	-0.473	-0.473	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.067	-0.028	8.409	0.107	0.107	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.005	0.014	9.686	-0.106	-0.106	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.008	0.005	7.307	-0.448	-0.448	0.000	0.000	0.000	0.000
26	A	36	GLN	0	0.018	0.001	8.391	0.627	0.627	0.000	0.000	0.000	0.000
27	A	37	ILE	0	-0.025	-0.023	9.162	-0.342	-0.342	0.000	0.000	0.000	0.000
28	A	38	ILE	0	-0.011	-0.017	8.590	0.280	0.280	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.015	0.019	11.391	0.283	0.283	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.820	0.896	13.556	0.785	0.785	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.012	0.007	15.957	0.123	0.123	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.959	0.971	18.745	0.333	0.333	0.000	0.000	0.000	0.000
33	A	43	GLN	0	0.060	0.043	21.653	0.038	0.038	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.890	0.936	24.373	0.198	0.198	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.029	0.025	25.198	0.022	0.022	0.000	0.000	0.000	0.000
36	A	46	HIS	0	-0.016	-0.026	28.098	0.021	0.021	0.000	0.000	0.000	0.000
37	A	47	LEU	0	0.024	0.014	26.138	0.016	0.016	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.020	-0.030	29.685	0.010	0.010	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.890	-0.940	31.634	-0.177	-0.177	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.054	-0.032	33.447	0.013	0.013	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.037	-0.007	31.968	0.006	0.006	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.047	0.032	35.098	0.001	0.001	0.000	0.000	0.000	0.000
43	A	53	PRO	0	-0.020	-0.028	38.395	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.880	-0.941	39.975	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	55	ASN	0	-0.053	-0.029	35.311	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	56	MET	0	0.006	0.028	35.105	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.053	-0.030	29.230	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	58	SER	0	0.052	0.015	33.900	0.008	0.008	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.736	-0.867	34.002	-0.077	-0.077	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.899	-0.948	33.812	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.032	-0.003	31.722	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.063	-0.015	29.596	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	63	THR	0	0.008	-0.010	29.069	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.893	0.957	29.253	0.149	0.149	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.012	-0.005	26.066	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.009	-0.009	24.765	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.029	0.011	24.794	0.019	0.019	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.035	-0.015	21.729	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.028	-0.007	19.580	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.027	0.024	19.959	0.016	0.016	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.009	-0.007	20.743	0.021	0.021	0.000	0.000	0.000	0.000
62	A	72	PHE	0	-0.058	-0.048	16.968	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	73	ALA	0	0.042	0.014	15.829	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.928	-0.951	15.761	0.207	0.207	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.864	0.921	14.970	0.196	0.196	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.018	0.001	10.682	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	77	GLN	0	0.032	0.032	11.404	0.158	0.158	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.001	-0.008	10.429	0.023	0.023	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.027	0.010	6.824	0.433	0.433	0.000	0.000	0.000	0.000
70	A	80	SER	0	0.034	0.026	5.827	-0.606	-0.606	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.059	-0.009	8.267	-0.330	-0.330	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.031	0.000	5.912	-0.263	-0.263	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.024	-0.002	4.583	-1.038	-0.840	-0.001	-0.017	-0.180	0.000
74	A	84	VAL	0	-0.002	0.005	5.570	-0.762	-0.762	0.000	0.000	0.000	0.000
75	A	85	CYS	0	0.000	0.019	8.978	0.156	0.156	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.001	-0.002	11.195	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	87	VAL	0	0.034	0.025	14.886	0.069	0.069	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.005	-0.003	17.396	0.033	0.033	0.000	0.000	0.000	0.000
79	A	89	THR	0	0.021	0.000	21.168	0.008	0.008	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.057	0.032	23.564	0.033	0.033	0.000	0.000	0.000	0.000
81	A	91	THR	0	0.016	-0.010	27.331	0.014	0.014	0.000	0.000	0.000	0.000
82	A	92	LEU	0	0.020	-0.001	23.087	0.023	0.023	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.741	0.886	24.429	0.398	0.398	0.000	0.000	0.000	0.000
84	A	94	GLN	0	-0.070	-0.038	27.942	0.015	0.015	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.021	0.010	29.752	0.016	0.016	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.040	0.008	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.000	0.004	32.530	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.026	0.013	27.161	0.004	0.004	0.000	0.000	0.000	0.000
89	A	99	THR	0	0.007	-0.016	27.063	0.001	0.001	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.843	-0.923	27.755	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	101	PHE	0	-0.015	0.002	23.976	0.008	0.008	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.022	-0.007	22.439	0.005	0.005	0.000	0.000	0.000	0.000
93	A	103	LYS	1	0.907	0.961	23.850	0.066	0.066	0.000	0.000	0.000	0.000
94	A	104	ARG	1	0.810	0.897	26.041	0.090	0.090	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.016	-0.005	22.196	0.017	0.017	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.934	-0.961	21.435	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.852	0.929	22.326	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.037	-0.010	22.302	0.022	0.022	0.000	0.000	0.000	0.000
99	A	109	ILE	0	-0.023	-0.006	16.328	0.002	0.002	0.000	0.000	0.000	0.000
100	A	110	PRO	0	-0.007	0.018	15.122	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.024	-0.058	11.036	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.010	0.010	14.033	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.023	0.004	15.951	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.898	-0.953	13.760	-0.649	-0.649	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.020	0.000	18.272	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.036	0.025	18.146	0.010	0.010	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.066	0.030	21.437	0.020	0.020	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.052	0.015	23.653	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	119	ASN	0	0.012	-0.005	25.264	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.774	-0.889	18.320	-0.693	-0.693	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.810	-0.912	20.598	-0.541	-0.541	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.000	-0.010	21.463	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.796	0.859	20.686	0.480	0.480	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.004	0.011	15.252	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	125	ILE	0	0.006	-0.001	18.200	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.016	-0.003	20.570	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	127	MET	0	0.034	0.017	16.331	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.007	-0.002	16.504	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	129	VAL	0	-0.055	-0.022	17.540	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.844	-0.930	19.452	-0.617	-0.617	0.000	0.000	0.000	0.000
121	A	131	HIS	1	0.838	0.924	14.369	1.349	1.349	0.000	0.000	0.000	0.000
122	A	132	THR	0	-0.045	-0.014	16.637	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	133	GLN	0	0.023	0.010	18.642	0.062	0.062	0.000	0.000	0.000	0.000
124	A	134	PRO	0	-0.009	0.002	21.729	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.935	-0.967	23.165	-0.411	-0.411	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.995	0.999	23.723	0.475	0.475	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.020	0.011	26.507	0.017	0.017	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.916	0.966	27.966	0.290	0.290	0.000	0.000	0.000	0.000
129	A	139	LYS	1	0.857	0.931	24.256	0.554	0.554	0.000	0.000	0.000	0.000
130	A	140	LEU	0	0.003	0.007	28.987	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	VAL	0	-0.016	0.000	24.243	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	142	ILE	0	-0.008	-0.009	27.633	0.019	0.019	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.846	-0.931	24.351	-0.515	-0.515	0.000	0.000	0.000	0.000
134	A	144	ILE	0	0.003	0.010	27.561	0.022	0.022	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.079	0.046	27.885	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.035	-0.058	28.405	0.028	0.028	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.008	-0.007	29.437	0.024	0.024	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.109	-0.064	27.895	0.021	0.021	0.000	0.000	0.000	0.000
139	A	149	THR	0	0.022	0.000	29.603	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.817	-0.884	25.278	-0.395	-0.395	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.026	-0.020	28.337	0.002	0.002	0.000	0.000	0.000	0.000
142	A	152	VAL	0	-0.008	-0.002	24.962	0.007	0.007	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.007	0.015	28.069	0.003	0.003	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.033	0.010	26.178	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.908	-0.978	26.164	-0.353	-0.353	0.000	0.000	0.000	0.000
146	A	156	ASN	0	-0.033	-0.005	23.002	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.023	-0.028	17.423	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.831	-0.894	20.989	-0.570	-0.570	0.000	0.000	0.000	0.000
149	A	159	PRO	0	-0.044	-0.025	22.491	0.035	0.035	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.042	-0.009	25.582	0.020	0.020	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.040	-0.020	29.300	0.024	0.024	0.000	0.000	0.000	0.000
152	A	162	VAL	0	-0.006	-0.002	25.851	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.838	-0.904	28.685	-0.250	-0.250	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.005	-0.004	28.285	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.778	0.884	30.221	0.277	0.277	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.994	0.992	32.335	0.196	0.196	0.000	0.000	0.000	0.000
157	A	167	MET	0	-0.033	-0.023	33.483	0.027	0.027	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.084	0.057	32.647	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	169	CYS	0	-0.059	-0.016	32.024	0.015	0.015	0.000	0.000	0.000	0.000
160	A	170	VAL	0	0.054	0.025	32.105	0.013	0.013	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.027	0.011	34.950	0.014	0.014	0.000	0.000	0.000	0.000
162	A	172	PHE	0	0.022	-0.007	36.887	0.013	0.013	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.011	-0.005	38.146	0.011	0.011	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.011	-0.005	39.520	0.004	0.004	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.042	-0.011	40.130	0.008	0.008	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.027	-0.014	41.805	0.010	0.010	0.000	0.000	0.000	0.000
167	A	177	PHE	0	-0.047	-0.018	41.641	0.004	0.004	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.081	0.060	44.306	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.015	-0.012	45.488	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	GLY	0	0.030	0.021	43.700	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.044	-0.021	44.599	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.031	0.030	44.009	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.002	-0.016	47.416	0.004	0.004	0.000	0.000	0.000	0.000
174	A	184	LYS	1	0.985	0.978	48.800	0.098	0.098	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.865	-0.926	50.033	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	186	ASN	0	-0.028	-0.026	46.731	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.021	0.008	41.943	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	188	GLN	0	0.031	0.005	45.118	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.922	0.958	46.879	0.114	0.114	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.025	0.022	41.797	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.755	0.847	42.103	0.159	0.159	0.000	0.000	0.000	0.000
182	A	192	MET	0	-0.029	-0.010	42.847	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.025	0.025	42.683	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.004	-0.008	38.615	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	195	ALA	0	0.012	0.004	39.505	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	196	GLN	0	0.005	0.016	41.779	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	197	LYS	1	0.888	0.939	37.351	0.195	0.195	0.000	0.000	0.000	0.000
188	A	198	LEU	0	-0.016	-0.008	35.466	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.908	-0.955	39.072	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.040	-0.028	39.534	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	LEU	0	0.012	0.022	34.416	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.030	-0.010	38.167	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	203	TRP	0	0.024	0.011	40.027	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	204	GLN	0	0.051	0.016	35.968	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.035	0.001	31.677	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.885	0.936	36.686	0.184	0.184	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.041	-0.003	39.352	0.003	0.003	0.000	0.000	0.000	0.000
198	A	208	GLN	0	-0.041	-0.009	33.763	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	209	GLY	0	0.018	0.026	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	210	TRP	0	-0.034	-0.044	32.359	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	211	ASN	0	-0.018	-0.003	31.902	0.023	0.023	0.000	0.000	0.000	0.000
202	A	212	VAL	0	-0.004	0.003	29.607	0.016	0.016	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.021	0.011	30.913	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	214	MET	0	0.002	0.036	25.535	0.019	0.019	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.007	-0.010	28.268	0.007	0.007	0.000	0.000	0.000	0.000
206	A	216	ALA	0	0.035	0.013	23.572	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.001	-0.009	24.680	0.040	0.040	0.000	0.000	0.000	0.000
208	A	218	GLY	0	-0.035	-0.021	25.562	0.025	0.025	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.006	-0.001	28.265	0.019	0.019	0.000	0.000	0.000	0.000
210	A	220	ILE	0	0.047	0.036	29.153	0.020	0.020	0.000	0.000	0.000	0.000
211	A	221	LYS	1	0.917	0.970	25.607	0.415	0.415	0.000	0.000	0.000	0.000
212	A	222	ALA	0	-0.002	-0.003	29.511	0.015	0.015	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.020	-0.011	32.739	0.017	0.017	0.000	0.000	0.000	0.000
214	A	224	HIS	0	-0.012	-0.004	30.762	0.012	0.012	0.000	0.000	0.000	0.000
215	A	225	GLU	-1	-0.861	-0.949	30.029	-0.303	-0.303	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.026	-0.014	34.011	0.015	0.015	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.015	-0.009	36.620	0.014	0.014	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.022	0.010	32.093	0.007	0.007	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.955	-0.970	37.255	-0.175	-0.175	0.000	0.000	0.000	0.000
220	A	230	MET	0	-0.107	-0.047	39.773	0.010	0.010	0.000	0.000	0.000	0.000
221	A	231	GLY	0	-0.040	-0.011	41.214	0.009	0.009	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.924	-0.967	39.199	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.925	0.946	37.721	0.151	0.151	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.800	-0.893	34.753	-0.243	-0.243	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.031	0.022	33.743	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.058	-0.021	33.511	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	237	ILE	0	-0.007	-0.002	33.261	0.020	0.020	0.000	0.000	0.000	0.000
228	A	238	THR	0	0.080	0.041	36.590	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	239	PRO	0	0.023	0.002	39.731	0.003	0.003	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.884	-0.943	42.547	-0.170	-0.170	0.000	0.000	0.000	0.000
231	A	241	ARG	1	0.804	0.888	37.993	0.219	0.219	0.000	0.000	0.000	0.000
232	A	242	LEU	0	0.031	0.010	38.316	0.002	0.002	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.852	-0.948	41.700	-0.151	-0.151	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.838	0.918	44.483	0.150	0.150	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.061	0.031	38.232	0.005	0.005	0.000	0.000	0.000	0.000
236	A	246	VAL	0	-0.020	0.007	42.880	0.005	0.005	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.930	0.954	44.742	0.128	0.128	0.000	0.000	0.000	0.000
238	A	248	GLU	-1	-0.894	-0.946	44.601	-0.125	-0.125	0.000	0.000	0.000	0.000
239	A	249	VAL	0	0.000	-0.008	41.990	0.005	0.005	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.060	-0.030	45.109	0.006	0.006	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.841	0.958	48.275	0.125	0.125	0.000	0.000	0.000	0.000
242	A	252	HIS	0	-0.024	-0.011	46.553	0.000	0.000	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.959	0.968	48.804	0.103	0.103	0.000	0.000	0.000	0.000
244	A	254	ASN	0	-0.049	-0.019	46.105	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	255	PHE	0	0.068	0.017	40.643	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	256	ALA	0	0.029	0.026	42.262	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	257	SER	0	-0.024	-0.022	44.128	0.002	0.002	0.000	0.000	0.000	0.000
248	A	258	LEU	0	-0.007	0.003	40.422	0.003	0.003	0.000	0.000	0.000	0.000
249	A	259	SER	0	-0.033	-0.019	41.975	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	260	LEU	0	0.036	0.010	39.993	0.004	0.004	0.000	0.000	0.000	0.000
251	A	261	PRO	0	0.009	0.021	40.040	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	262	GLY	0	0.114	0.048	36.091	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.062	-0.033	34.978	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	264	SER	0	0.024	0.020	31.887	0.010	0.010	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.850	-0.947	34.924	-0.145	-0.145	0.000	0.000	0.000	0.000
256	A	266	GLU	-1	-0.939	-0.977	30.805	-0.211	-0.211	0.000	0.000	0.000	0.000
257	A	267	ARG	1	0.894	0.975	28.843	0.284	0.284	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.925	0.970	33.969	0.138	0.138	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.065	-0.041	35.183	0.003	0.003	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.007	0.001	32.784	0.002	0.002	0.000	0.000	0.000	0.000
261	A	271	PHE	0	0.024	0.004	35.281	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.025	0.019	36.713	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	273	PRO	0	0.006	0.007	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	274	GLY	0	-0.001	-0.001	35.089	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	275	LEU	0	0.018	0.009	35.809	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	276	ALA	0	0.008	-0.004	37.929	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	ILE	0	-0.012	-0.008	34.700	0.002	0.002	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.013	0.004	33.666	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	279	CYS	0	-0.019	-0.003	36.571	0.001	0.001	0.000	0.000	0.000	0.000
270	A	280	GLY	0	0.062	0.042	40.058	0.004	0.004	0.000	0.000	0.000	0.000
271	A	281	VAL	0	-0.014	-0.015	34.288	0.002	0.002	0.000	0.000	0.000	0.000
272	A	282	PHE	0	-0.019	-0.014	35.448	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	ASP	-1	-0.833	-0.884	39.306	-0.172	-0.172	0.000	0.000	0.000	0.000
274	A	284	ALA	0	-0.037	-0.013	40.006	0.005	0.005	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.023	-0.033	35.142	0.004	0.004	0.000	0.000	0.000	0.000
276	A	286	ALA	0	-0.021	0.003	39.225	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	287	ILE	0	0.003	0.012	34.659	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	288	ARG	1	0.886	0.936	38.290	0.209	0.209	0.000	0.000	0.000	0.000
279	A	289	GLU	-1	-0.876	-0.957	35.746	-0.237	-0.237	0.000	0.000	0.000	0.000
280	A	290	LEU	0	-0.062	-0.018	30.865	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	291	ARG	1	0.985	0.987	29.674	0.330	0.330	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.024	-0.006	26.319	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	293	SER	0	0.016	-0.004	22.012	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.973	-0.990	20.623	-0.669	-0.669	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.017	0.016	18.447	-0.092	-0.092	0.000	0.000	0.000	0.000
286	A	296	ALA	0	-0.024	-0.020	18.223	0.096	0.096	0.000	0.000	0.000	0.000
287	A	297	LEU	0	0.056	0.035	17.507	-0.110	-0.110	0.000	0.000	0.000	0.000
288	A	298	ARG	1	0.867	0.942	14.701	0.664	0.664	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.717	-0.849	13.163	-1.279	-1.279	0.000	0.000	0.000	0.000
290	A	300	GLY	0	0.054	0.032	12.833	-0.219	-0.219	0.000	0.000	0.000	0.000
291	A	301	VAL	0	-0.032	-0.023	11.239	-0.115	-0.115	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.022	-0.010	8.080	-0.208	-0.208	0.000	0.000	0.000	0.000
293	A	303	TYR	0	0.039	0.000	8.100	-0.674	-0.674	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.871	-0.915	10.114	-1.244	-1.244	0.000	0.000	0.000	0.000
295	A	305	MET	0	-0.056	-0.032	6.249	0.110	0.110	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.921	-0.964	5.300	-3.908	-3.908	0.000	0.000	0.000	0.000
297	A	307	GLY	0	-0.019	-0.018	6.464	0.427	0.427	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.834	0.907	8.559	1.377	1.377	0.000	0.000	0.000	0.000
299	A	309	PHE	0	-0.030	0.003	2.987	-2.773	-1.347	0.850	-0.711	-1.564	-0.009
300	A	310	ARG	1	0.892	0.959	6.076	2.774	2.774	0.000	0.000	0.000	0.000
301	A	311	HIS	0	-0.022	-0.010	9.127	0.174	0.174	0.000	0.000	0.000	0.000
302	A	312	GLN	0	-0.038	-0.014	11.179	0.052	0.052	0.000	0.000	0.000	0.000
303	A	313	ASP	-1	-0.771	-0.878	12.545	-0.793	-0.793	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.035	0.014	14.747	0.105	0.105	0.000	0.000	0.000	0.000
305	A	315	ARG	1	0.833	0.911	14.982	0.584	0.584	0.000	0.000	0.000	0.000
306	A	316	SER	0	0.022	0.008	18.365	0.068	0.068	0.000	0.000	0.000	0.000
307	A	317	ARG	1	0.841	0.922	20.558	0.548	0.548	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.043	-0.031	21.658	0.034	0.034	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.016	0.013	23.177	0.032	0.032	0.000	0.000	0.000	0.000
310	A	320	SER	0	0.003	-0.016	24.567	0.031	0.031	0.000	0.000	0.000	0.000
311	A	321	SER	0	-0.047	-0.021	26.425	0.019	0.019	0.000	0.000	0.000	0.000
312	A	322	LEU	0	0.000	0.014	27.757	0.017	0.017	0.000	0.000	0.000	0.000
313	A	323	ALA	0	0.032	0.004	29.272	0.017	0.017	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.010	-0.014	30.932	0.024	0.024	0.000	0.000	0.000	0.000
315	A	325	GLN	0	-0.040	-0.007	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	326	TYR	0	-0.055	-0.037	32.740	0.012	0.012	0.000	0.000	0.000	0.000
317	A	327	HIS	0	-0.008	0.015	35.509	0.014	0.014	0.000	0.000	0.000	0.000
318	A	328	ILE	0	-0.027	0.007	32.471	0.009	0.009	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.815	-0.912	36.256	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	330	SER	0	0.015	-0.015	33.090	0.006	0.006	0.000	0.000	0.000	0.000
321	A	331	GLU	-1	-0.906	-0.951	33.792	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	332	GLN	0	-0.023	-0.005	36.116	0.011	0.011	0.000	0.000	0.000	0.000
323	A	333	ALA	0	-0.020	-0.012	31.628	0.006	0.006	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.868	0.926	30.438	0.056	0.056	0.000	0.000	0.000	0.000
325	A	335	ARG	1	0.943	0.977	32.429	0.059	0.059	0.000	0.000	0.000	0.000
326	A	336	VAL	0	0.034	0.029	32.429	0.010	0.010	0.000	0.000	0.000	0.000
327	A	337	LEU	0	-0.036	-0.008	26.159	0.009	0.009	0.000	0.000	0.000	0.000
328	A	338	ASP	-1	-0.858	-0.928	29.791	-0.026	-0.026	0.000	0.000	0.000	0.000
329	A	339	THR	0	-0.018	-0.002	31.374	0.014	0.014	0.000	0.000	0.000	0.000
330	A	340	THR	0	-0.003	-0.024	28.731	0.010	0.010	0.000	0.000	0.000	0.000
331	A	341	MET	0	-0.050	-0.009	23.724	0.003	0.003	0.000	0.000	0.000	0.000
332	A	342	GLN	0	0.012	0.023	28.169	0.018	0.018	0.000	0.000	0.000	0.000
333	A	343	MET	0	0.054	0.030	30.741	0.012	0.012	0.000	0.000	0.000	0.000
334	A	344	TYR	0	-0.021	-0.027	21.872	0.020	0.020	0.000	0.000	0.000	0.000
335	A	345	GLU	-1	-0.840	-0.914	24.848	0.182	0.182	0.000	0.000	0.000	0.000
336	A	346	GLN	0	0.032	0.034	27.220	0.023	0.023	0.000	0.000	0.000	0.000
337	A	347	TRP	0	0.024	0.002	24.352	0.016	0.016	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.798	0.888	20.961	-0.157	-0.157	0.000	0.000	0.000	0.000
339	A	349	GLU	-1	-0.938	-0.978	25.524	0.190	0.190	0.000	0.000	0.000	0.000
340	A	350	GLN	0	0.006	0.013	27.104	0.011	0.011	0.000	0.000	0.000	0.000
341	A	351	GLN	0	-0.053	-0.022	26.815	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	352	PRO	0	0.087	0.049	21.997	0.013	0.013	0.000	0.000	0.000	0.000
343	A	353	LYS	1	0.854	0.913	19.746	-0.435	-0.435	0.000	0.000	0.000	0.000
344	A	354	LEU	0	-0.050	-0.029	21.479	0.002	0.002	0.000	0.000	0.000	0.000
345	A	355	ALA	0	-0.001	0.017	21.734	-0.032	-0.032	0.000	0.000	0.000	0.000
346	A	356	HIS	0	-0.056	-0.022	15.924	0.078	0.078	0.000	0.000	0.000	0.000
347	A	357	PRO	0	0.109	0.035	14.349	-0.059	-0.059	0.000	0.000	0.000	0.000
348	A	358	GLN	0	0.002	0.022	14.925	-0.129	-0.129	0.000	0.000	0.000	0.000
349	A	359	LEU	0	0.007	-0.012	16.531	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	360	GLU	-1	-0.887	-0.931	19.378	0.051	0.051	0.000	0.000	0.000	0.000
351	A	361	ALA	0	0.014	0.010	17.774	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	362	LEU	0	-0.014	-0.013	19.892	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	363	LEU	0	0.014	0.016	22.189	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	364	ARG	1	0.930	0.943	21.373	0.089	0.089	0.000	0.000	0.000	0.000
355	A	365	TRP	0	-0.004	-0.009	17.655	0.001	0.001	0.000	0.000	0.000	0.000
356	A	366	ALA	0	0.012	0.005	24.990	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	367	ALA	0	0.021	0.009	27.792	0.003	0.003	0.000	0.000	0.000	0.000
358	A	368	MET	0	-0.031	0.004	25.550	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.021	-0.014	26.488	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	370	HIS	0	-0.042	-0.038	30.376	0.005	0.005	0.000	0.000	0.000	0.000
361	A	371	GLU	-1	-0.799	-0.861	32.901	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	372	VAL	0	0.039	0.011	31.515	0.001	0.001	0.000	0.000	0.000	0.000
363	A	373	GLY	0	-0.016	-0.019	34.798	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	374	LEU	0	-0.006	-0.016	37.685	0.006	0.006	0.000	0.000	0.000	0.000
365	A	375	ASN	0	-0.036	-0.025	38.865	0.011	0.011	0.000	0.000	0.000	0.000
366	A	376	ILE	0	-0.054	0.005	38.870	0.001	0.001	0.000	0.000	0.000	0.000
367	A	377	ASN	0	0.005	-0.021	42.249	0.009	0.009	0.000	0.000	0.000	0.000
368	A	378	HIS	0	0.119	0.067	42.586	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	379	SER	0	-0.008	-0.007	43.936	0.005	0.005	0.000	0.000	0.000	0.000
370	A	380	GLY	0	-0.055	-0.041	43.083	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	381	LEU	0	0.033	0.042	38.280	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	382	HIS	0	0.001	-0.004	37.058	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	383	ARG	1	0.916	0.946	36.348	0.068	0.068	0.000	0.000	0.000	0.000
374	A	384	HIS	0	-0.017	0.001	37.260	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	385	SER	0	0.042	0.004	33.854	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	386	ALA	0	-0.008	0.008	32.516	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	387	TYR	0	-0.011	0.000	32.671	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	388	ILE	0	0.036	0.019	31.962	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	389	LEU	0	0.010	0.012	27.974	-0.018	-0.018	0.000	0.000	0.000	0.000
380	A	390	GLN	0	-0.032	-0.013	28.530	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	391	ASN	0	-0.082	-0.048	29.706	-0.018	-0.018	0.000	0.000	0.000	0.000
382	A	392	SER	0	-0.029	-0.002	29.305	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	393	ASP	-1	-0.785	-0.856	26.004	-0.400	-0.400	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.017	-0.015	23.873	0.003	0.003	0.000	0.000	0.000	0.000
385	A	395	PRO	0	-0.008	-0.001	21.719	-0.031	-0.031	0.000	0.000	0.000	0.000
386	A	396	GLY	0	0.077	0.035	17.613	0.021	0.021	0.000	0.000	0.000	0.000
387	A	397	PHE	0	-0.029	-0.014	17.222	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	398	ASN	0	-0.010	0.010	16.443	0.054	0.054	0.000	0.000	0.000	0.000
389	A	399	GLN	0	0.038	-0.017	19.760	0.035	0.035	0.000	0.000	0.000	0.000
390	A	400	GLU	-1	-0.741	-0.867	21.146	-0.135	-0.135	0.000	0.000	0.000	0.000
391	A	401	GLN	0	-0.003	-0.027	15.641	0.016	0.016	0.000	0.000	0.000	0.000
392	A	402	GLN	0	-0.046	-0.013	21.299	0.004	0.004	0.000	0.000	0.000	0.000
393	A	403	LEU	0	0.030	0.016	24.116	0.025	0.025	0.000	0.000	0.000	0.000
394	A	404	MET	0	-0.046	0.013	23.267	0.033	0.033	0.000	0.000	0.000	0.000
395	A	405	MET	0	0.015	0.009	24.061	0.020	0.020	0.000	0.000	0.000	0.000
396	A	406	ALA	0	0.020	0.016	25.971	0.016	0.016	0.000	0.000	0.000	0.000
397	A	407	THR	0	-0.031	-0.055	28.763	0.018	0.018	0.000	0.000	0.000	0.000
398	A	408	LEU	0	-0.021	-0.019	25.630	0.014	0.014	0.000	0.000	0.000	0.000
399	A	409	VAL	0	0.016	0.019	29.730	0.011	0.011	0.000	0.000	0.000	0.000
400	A	410	ARG	1	0.921	0.962	32.106	0.083	0.083	0.000	0.000	0.000	0.000
401	A	411	TYR	0	-0.033	-0.026	33.143	0.007	0.007	0.000	0.000	0.000	0.000
402	A	412	HIS	0	0.078	0.052	33.856	0.003	0.003	0.000	0.000	0.000	0.000
403	A	413	ARG	1	0.867	0.924	35.651	0.052	0.052	0.000	0.000	0.000	0.000
404	A	414	LYS	1	0.909	0.961	39.476	0.037	0.037	0.000	0.000	0.000	0.000
405	A	415	ALA	0	0.073	0.047	41.010	0.002	0.002	0.000	0.000	0.000	0.000
406	A	416	ILE	0	-0.004	0.008	35.705	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	417	LYS	1	0.982	0.999	38.939	0.036	0.036	0.000	0.000	0.000	0.000
408	A	418	LEU	0	0.059	0.010	35.087	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	419	ASP	-1	-0.973	-0.995	35.746	-0.017	-0.017	0.000	0.000	0.000	0.000
410	A	420	ASP	-1	-0.909	-0.948	37.415	-0.054	-0.054	0.000	0.000	0.000	0.000
411	A	421	LEU	0	-0.127	-0.051	31.493	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	422	PRO	0	0.043	0.028	29.398	0.003	0.003	0.000	0.000	0.000	0.000
413	A	423	ARG	1	0.879	0.925	28.983	0.042	0.042	0.000	0.000	0.000	0.000
414	A	424	PHE	0	-0.016	-0.001	24.243	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	425	THR	0	-0.074	-0.050	22.628	0.023	0.023	0.000	0.000	0.000	0.000
416	A	426	LEU	0	0.009	0.015	17.783	0.020	0.020	0.000	0.000	0.000	0.000
417	A	427	PHE	0	-0.025	-0.006	18.964	0.031	0.031	0.000	0.000	0.000	0.000
418	A	428	LYS	1	0.949	0.964	22.303	-0.095	-0.095	0.000	0.000	0.000	0.000
419	A	429	LYS	1	0.999	0.993	25.153	0.016	0.016	0.000	0.000	0.000	0.000
420	A	430	LYS	1	0.965	0.981	25.999	-0.139	-0.139	0.000	0.000	0.000	0.000
421	A	431	GLN	0	0.037	0.020	20.310	-0.021	-0.021	0.000	0.000	0.000	0.000
422	A	432	PHE	0	0.052	0.007	24.963	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	433	LEU	0	-0.018	-0.002	26.439	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	434	PRO	0	0.094	0.044	28.239	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	435	LEU	0	0.006	0.010	23.977	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	436	ILE	0	-0.041	-0.016	28.334	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	437	GLN	0	0.013	0.015	31.474	0.000	0.000	0.000	0.000	0.000	0.000
428	A	438	LEU	0	0.028	0.011	28.387	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	439	LEU	0	0.001	0.012	30.116	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	440	ARG	1	0.678	0.799	32.133	0.017	0.017	0.000	0.000	0.000	0.000
431	A	441	LEU	0	0.012	0.016	35.345	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	442	GLY	0	0.049	0.024	33.898	0.000	0.000	0.000	0.000	0.000	0.000
433	A	443	VAL	0	-0.058	-0.039	34.466	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	444	LEU	0	-0.064	-0.013	36.814	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	445	LEU	0	0.030	0.003	37.361	0.000	0.000	0.000	0.000	0.000	0.000
436	A	446	ASN	0	-0.037	-0.026	36.784	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	447	ASN	0	0.046	0.029	40.091	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	448	GLN	0	-0.034	-0.013	42.759	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	449	ARG	1	0.796	0.883	39.638	0.066	0.066	0.000	0.000	0.000	0.000
440	A	450	GLN	0	0.007	-0.010	42.507	0.005	0.005	0.000	0.000	0.000	0.000
441	A	451	ALA	0	-0.024	0.001	43.643	0.002	0.002	0.000	0.000	0.000	0.000
442	A	452	THR	0	-0.074	-0.036	40.993	0.004	0.004	0.000	0.000	0.000	0.000
443	A	453	THR	0	0.029	0.026	44.073	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	454	THR	0	-0.011	-0.021	38.352	0.000	0.000	0.000	0.000	0.000	0.000
445	A	455	PRO	0	-0.018	0.008	39.767	0.001	0.001	0.000	0.000	0.000	0.000
446	A	456	PRO	0	-0.039	-0.021	40.130	0.002	0.002	0.000	0.000	0.000	0.000
447	A	457	THR	0	-0.018	-0.002	39.223	0.002	0.002	0.000	0.000	0.000	0.000
448	A	458	LEU	0	0.036	0.008	36.418	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	459	THR	0	0.000	0.020	36.676	0.006	0.006	0.000	0.000	0.000	0.000
450	A	460	LEU	0	-0.022	-0.012	32.430	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	461	ILE	0	-0.043	-0.009	34.887	0.012	0.012	0.000	0.000	0.000	0.000
452	A	462	THR	0	-0.061	-0.044	32.189	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	463	ASP	-1	-0.897	-0.949	35.074	0.115	0.115	0.000	0.000	0.000	0.000
454	A	464	ASP	-1	-0.839	-0.899	33.411	0.077	0.077	0.000	0.000	0.000	0.000
455	A	465	SER	0	-0.101	-0.067	34.003	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	466	HIS	0	-0.100	-0.052	35.576	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	467	TRP	0	-0.004	-0.005	31.480	0.003	0.003	0.000	0.000	0.000	0.000
458	A	468	THR	0	-0.044	-0.021	38.030	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	469	LEU	0	0.040	0.017	36.605	0.005	0.005	0.000	0.000	0.000	0.000
460	A	470	ARG	1	0.855	0.918	40.044	-0.072	-0.072	0.000	0.000	0.000	0.000
461	A	471	PHE	0	0.046	0.023	41.170	0.001	0.001	0.000	0.000	0.000	0.000
462	A	472	PRO	0	0.034	0.016	43.158	0.003	0.003	0.000	0.000	0.000	0.000
463	A	473	HIS	0	-0.020	-0.019	45.716	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	474	ASP	-1	-0.850	-0.914	49.365	0.023	0.023	0.000	0.000	0.000	0.000
465	A	475	TRP	0	-0.003	0.019	44.228	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	476	PHE	0	-0.003	-0.018	44.852	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	477	SER	0	-0.068	-0.046	50.154	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	478	GLN	0	-0.031	-0.021	51.521	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	479	ASN	0	-0.066	-0.032	47.723	-0.006	-0.006	0.000	0.000	0.000	0.000
470	A	480	ALA	0	0.073	0.029	49.162	0.001	0.001	0.000	0.000	0.000	0.000
471	A	481	LEU	0	-0.016	-0.016	49.589	0.000	0.000	0.000	0.000	0.000	0.000
472	A	482	VAL	0	0.062	0.037	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	483	LEU	0	0.026	0.028	45.988	0.001	0.001	0.000	0.000	0.000	0.000
474	A	484	LEU	0	0.016	0.016	48.059	0.000	0.000	0.000	0.000	0.000	0.000
475	A	485	ASP	-1	-0.947	-0.973	44.861	-0.018	-0.018	0.000	0.000	0.000	0.000
476	A	486	LEU	0	-0.039	-0.039	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	487	GLU	-1	-0.878	-0.940	44.620	0.011	0.011	0.000	0.000	0.000	0.000
478	A	488	LYS	1	0.938	0.972	45.707	0.021	0.021	0.000	0.000	0.000	0.000
479	A	489	GLU	-1	-0.774	-0.853	38.942	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	490	GLN	0	-0.035	-0.048	42.744	0.000	0.000	0.000	0.000	0.000	0.000
481	A	491	GLU	-1	-0.906	-0.945	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	492	TYR	0	-0.101	-0.060	42.006	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	493	TRP	0	-0.067	-0.062	36.425	0.002	0.002	0.000	0.000	0.000	0.000
484	A	494	GLU	-1	-0.881	-0.918	41.852	0.027	0.027	0.000	0.000	0.000	0.000
485	A	495	GLY	0	-0.083	-0.024	44.194	0.001	0.001	0.000	0.000	0.000	0.000
486	A	496	VAL	0	-0.105	-0.055	37.562	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	497	ALA	0	0.002	-0.006	39.608	0.006	0.006	0.000	0.000	0.000	0.000
488	A	498	GLY	0	0.017	0.004	38.337	0.002	0.002	0.000	0.000	0.000	0.000
489	A	499	TRP	0	-0.046	-0.029	33.987	0.002	0.002	0.000	0.000	0.000	0.000
490	A	500	ARG	1	1.017	1.013	39.119	-0.054	-0.054	0.000	0.000	0.000	0.000
491	A	501	LEU	0	0.017	0.021	39.159	0.005	0.005	0.000	0.000	0.000	0.000
492	A	502	LYS	1	0.901	0.965	41.724	-0.056	-0.056	0.000	0.000	0.000	0.000
493	A	503	ILE	0	0.050	0.025	42.498	0.002	0.002	0.000	0.000	0.000	0.000
494	A	504	GLU	-1	-0.854	-0.920	44.342	0.058	0.058	0.000	0.000	0.000	0.000
495	A	505	GLU	-1	-0.847	-0.940	45.382	0.023	0.023	0.000	0.000	0.000	0.000
496	A	506	GLU	-1	-0.974	-0.994	42.282	0.062	0.062	0.000	0.000	0.000	0.000

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