FMO DATABASE

FMODB ID: QN17Y

Calculation Name: 2IOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IOQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6Z3

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	567
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11430607.095793
FMO2-HF: Nuclear repulsion	11203416.147349
FMO2-HF: Total energy	-227190.948444
FMO2-MP2: Total energy	-227863.070207

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLN)

Summations of interaction energy for fragment #1(A:15: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.
-29.748	-25.119	11.536	-6.659	-9.506	0.026

Interaction energy analysis for fragmet #1(A:15:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.024

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	17	LEU	0	0.023	0.023	3.198	-3.482	-1.129	-0.009	-1.065	-1.279	0.003
4	A	18	HIS	0	-0.013	-0.011	1.929	-13.030	-14.022	10.845	-4.743	-5.109	0.023
5	A	19	LEU	0	0.039	0.026	2.533	-1.661	-0.173	0.689	-0.490	-1.687	0.000
6	A	20	MET	0	-0.018	-0.009	5.601	0.054	0.054	0.000	0.000	0.000	0.000
7	A	21	ILE	0	-0.064	-0.019	8.455	0.016	0.016	0.000	0.000	0.000	0.000
8	A	22	HIS	0	0.036	-0.001	8.870	0.110	0.110	0.000	0.000	0.000	0.000
9	A	23	SER	0	-0.015	-0.033	8.606	-0.234	-0.234	0.000	0.000	0.000	0.000
10	A	24	LEU	0	-0.009	0.012	11.183	0.094	0.094	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.004	0.015	11.854	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	26	SER	0	-0.091	-0.033	15.231	0.089	0.089	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.087	-0.069	16.862	0.064	0.064	0.000	0.000	0.000	0.000
14	A	28	LYS	1	0.847	0.894	16.237	0.227	0.227	0.000	0.000	0.000	0.000
15	A	29	GLU	-1	-0.786	-0.884	17.098	-0.609	-0.609	0.000	0.000	0.000	0.000
16	A	30	ILE	0	-0.034	-0.009	10.730	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	31	PHE	0	0.044	0.020	13.779	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	32	LEU	0	0.005	0.011	14.810	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.823	0.892	9.078	2.080	2.080	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.793	-0.878	8.505	-3.052	-3.052	0.000	0.000	0.000	0.000
21	A	35	LEU	0	-0.004	0.001	12.218	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.018	-0.003	14.932	0.047	0.047	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.041	-0.024	10.767	0.170	0.170	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.027	-0.041	10.667	0.105	0.105	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.004	0.007	14.124	0.111	0.111	0.000	0.000	0.000	0.000
26	A	40	SER	0	-0.003	-0.008	16.202	0.128	0.128	0.000	0.000	0.000	0.000
27	A	41	ASP	-1	-0.822	-0.904	12.398	-1.575	-1.575	0.000	0.000	0.000	0.000
28	A	42	ALA	0	-0.042	-0.010	15.899	0.098	0.098	0.000	0.000	0.000	0.000
29	A	43	ALA	0	0.012	-0.005	18.279	0.092	0.092	0.000	0.000	0.000	0.000
30	A	44	ASP	-1	-0.795	-0.866	18.254	-0.682	-0.682	0.000	0.000	0.000	0.000
31	A	45	LYS	1	0.896	0.962	17.318	0.832	0.832	0.000	0.000	0.000	0.000
32	A	46	LEU	0	-0.033	-0.017	20.029	0.064	0.064	0.000	0.000	0.000	0.000
33	A	47	ARG	1	0.899	0.912	21.831	0.627	0.627	0.000	0.000	0.000	0.000
34	A	48	PHE	0	-0.055	-0.014	21.489	0.039	0.039	0.000	0.000	0.000	0.000
35	A	49	ARG	1	0.919	0.959	21.872	0.489	0.489	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.021	0.017	25.608	0.035	0.035	0.000	0.000	0.000	0.000
37	A	51	LEU	0	0.005	0.012	27.617	0.032	0.032	0.000	0.000	0.000	0.000
38	A	52	SER	0	-0.053	-0.034	28.546	0.025	0.025	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.072	-0.050	30.940	0.011	0.011	0.000	0.000	0.000	0.000
40	A	54	PRO	0	0.031	0.021	31.895	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	55	ASP	-1	-0.869	-0.922	33.512	-0.216	-0.216	0.000	0.000	0.000	0.000
42	A	56	LEU	0	-0.032	-0.015	27.842	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	57	TYR	0	0.006	-0.005	27.788	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.808	-0.892	31.159	-0.302	-0.302	0.000	0.000	0.000	0.000
45	A	59	GLY	0	-0.041	-0.001	34.236	0.007	0.007	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.867	-0.926	30.430	-0.347	-0.347	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.040	0.013	31.430	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.929	-0.958	30.654	-0.365	-0.365	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.034	-0.020	25.811	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.863	0.928	25.467	0.391	0.391	0.000	0.000	0.000	0.000
51	A	65	VAL	0	-0.001	-0.001	21.155	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.797	0.907	24.326	0.355	0.355	0.000	0.000	0.000	0.000
53	A	67	VAL	0	0.021	0.012	22.957	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	68	SER	0	0.008	-0.006	25.702	0.041	0.041	0.000	0.000	0.000	0.000
55	A	69	PHE	0	0.062	0.016	26.943	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.804	-0.859	29.162	-0.202	-0.202	0.000	0.000	0.000	0.000
57	A	71	LYS	1	0.861	0.922	31.496	0.259	0.259	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.836	-0.908	33.671	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	73	LYS	1	0.710	0.813	31.986	0.210	0.210	0.000	0.000	0.000	0.000
60	A	74	ARG	1	0.748	0.873	28.280	0.210	0.210	0.000	0.000	0.000	0.000
61	A	75	THR	0	0.034	0.013	26.960	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.011	0.009	21.961	0.003	0.003	0.000	0.000	0.000	0.000
63	A	77	THR	0	0.016	-0.003	24.506	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.007	0.007	19.833	0.011	0.011	0.000	0.000	0.000	0.000
65	A	79	SER	0	0.018	0.011	22.485	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	80	ASP	-1	-0.818	-0.904	20.541	-0.671	-0.671	0.000	0.000	0.000	0.000
67	A	81	ASN	0	0.008	-0.007	23.379	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.040	0.026	21.961	0.021	0.021	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.018	-0.011	20.233	0.050	0.050	0.000	0.000	0.000	0.000
70	A	84	GLY	0	0.017	0.036	22.001	0.044	0.044	0.000	0.000	0.000	0.000
71	A	85	MET	0	-0.063	-0.035	17.856	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.035	0.001	21.704	0.050	0.050	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.958	0.943	22.110	0.158	0.158	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.886	-0.944	21.996	-0.246	-0.246	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.819	-0.900	18.254	-0.592	-0.592	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.013	-0.011	17.572	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.063	-0.042	18.466	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.913	-0.945	15.623	-0.386	-0.386	0.000	0.000	0.000	0.000
79	A	93	HIS	1	0.848	0.924	13.587	0.679	0.679	0.000	0.000	0.000	0.000
80	A	94	LEU	0	0.075	0.034	13.714	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.009	0.001	15.635	0.041	0.041	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.096	-0.061	10.902	0.142	0.142	0.000	0.000	0.000	0.000
83	A	97	ILE	0	-0.077	-0.035	10.372	0.065	0.065	0.000	0.000	0.000	0.000
84	A	98	ALA	0	-0.009	0.011	12.410	0.081	0.081	0.000	0.000	0.000	0.000
85	A	99	LYS	1	0.870	0.941	14.492	0.039	0.039	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.992	0.982	9.332	0.126	0.126	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.842	-0.928	8.412	0.037	0.037	0.000	0.000	0.000	0.000
88	A	117	SER	0	0.034	-0.002	4.629	-0.243	-0.213	-0.001	-0.015	-0.014	0.000
89	A	118	GLN	0	0.005	0.009	4.864	-2.087	-1.993	-0.001	-0.001	-0.092	0.000
90	A	119	LEU	0	-0.057	-0.012	7.495	-0.171	-0.171	0.000	0.000	0.000	0.000
91	A	120	ILE	0	-0.041	-0.040	3.821	-0.398	-0.158	0.002	-0.034	-0.208	0.000
92	A	121	GLY	0	-0.003	0.010	4.056	-1.572	-1.450	-0.001	-0.020	-0.102	0.000
93	A	122	GLN	0	0.005	0.014	4.680	-1.732	-1.638	-0.001	-0.005	-0.088	0.000
94	A	123	PHE	0	0.013	0.004	7.322	0.308	0.308	0.000	0.000	0.000	0.000
95	A	124	GLY	0	-0.016	0.001	6.601	0.459	0.459	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.036	0.018	5.434	0.679	0.679	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.059	0.047	7.996	0.637	0.637	0.000	0.000	0.000	0.000
98	A	127	PHE	0	0.013	0.011	10.806	0.313	0.313	0.000	0.000	0.000	0.000
99	A	128	TYR	0	0.041	0.012	9.836	0.253	0.253	0.000	0.000	0.000	0.000
100	A	129	SER	0	0.006	-0.027	11.357	0.228	0.228	0.000	0.000	0.000	0.000
101	A	130	ALA	0	0.012	0.002	13.065	0.169	0.169	0.000	0.000	0.000	0.000
102	A	131	PHE	0	-0.044	-0.020	15.119	0.115	0.115	0.000	0.000	0.000	0.000
103	A	132	ILE	0	-0.030	-0.006	14.396	0.118	0.118	0.000	0.000	0.000	0.000
104	A	133	VAL	0	-0.017	-0.006	17.286	0.073	0.073	0.000	0.000	0.000	0.000
105	A	134	ALA	0	-0.021	-0.007	19.523	0.049	0.049	0.000	0.000	0.000	0.000
106	A	135	ASP	-1	-0.896	-0.972	20.388	-0.231	-0.231	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.830	0.932	22.620	0.287	0.287	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.017	-0.003	18.255	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	138	THR	0	-0.021	-0.048	21.206	0.026	0.026	0.000	0.000	0.000	0.000
110	A	139	VAL	0	-0.057	-0.026	18.649	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.857	0.895	22.058	0.369	0.369	0.000	0.000	0.000	0.000
112	A	141	THR	0	0.010	0.004	21.480	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.777	0.851	24.534	0.333	0.333	0.000	0.000	0.000	0.000
114	A	143	ALA	0	-0.026	0.001	23.773	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	144	ALA	0	-0.021	-0.022	25.255	0.032	0.032	0.000	0.000	0.000	0.000
116	A	145	GLY	0	-0.041	-0.013	27.257	0.000	0.000	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.904	-0.936	28.253	-0.208	-0.208	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.861	0.924	30.524	0.194	0.194	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.054	0.045	32.288	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	149	GLU	-1	-0.876	-0.961	33.036	-0.187	-0.187	0.000	0.000	0.000	0.000
121	A	150	ASN	0	-0.096	-0.045	30.029	0.010	0.010	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.021	0.020	28.234	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	152	VAL	0	-0.034	-0.022	24.049	0.017	0.017	0.000	0.000	0.000	0.000
124	A	153	PHE	0	-0.012	0.000	25.549	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	154	TRP	0	0.036	-0.004	17.644	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.826	-0.887	22.523	-0.274	-0.274	0.000	0.000	0.000	0.000
127	A	156	SER	0	-0.033	-0.035	19.629	0.025	0.025	0.000	0.000	0.000	0.000
128	A	157	ALA	0	0.053	0.030	21.480	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	158	GLY	0	0.006	0.005	17.823	0.020	0.020	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.903	-0.947	17.581	0.066	0.066	0.000	0.000	0.000	0.000
131	A	160	GLY	0	-0.006	0.014	18.348	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-1.004	-1.014	19.428	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	162	TYR	0	0.017	0.030	19.208	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.019	-0.005	21.311	0.037	0.037	0.000	0.000	0.000	0.000
135	A	164	VAL	0	-0.023	-0.016	22.838	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	165	ALA	0	-0.052	-0.025	24.923	0.030	0.030	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.808	-0.898	28.259	-0.216	-0.216	0.000	0.000	0.000	0.000
138	A	167	ILE	0	-0.081	-0.029	28.619	0.013	0.013	0.000	0.000	0.000	0.000
139	A	168	THR	0	0.005	-0.006	31.337	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.735	0.872	26.604	0.373	0.373	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.908	-0.955	31.639	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	171	ASP	-1	-0.842	-0.891	29.251	-0.337	-0.337	0.000	0.000	0.000	0.000
143	A	172	ARG	1	0.838	0.915	26.789	0.385	0.385	0.000	0.000	0.000	0.000
144	A	173	GLY	0	-0.030	-0.010	24.223	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	174	THR	0	-0.024	-0.045	20.007	0.031	0.031	0.000	0.000	0.000	0.000
146	A	175	GLU	-1	-0.824	-0.872	23.138	-0.366	-0.366	0.000	0.000	0.000	0.000
147	A	176	ILE	0	-0.014	-0.015	17.571	0.010	0.010	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.008	-0.006	21.929	0.012	0.012	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.039	-0.026	19.003	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	179	HIS	0	0.047	0.035	23.164	0.015	0.015	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.020	0.009	23.350	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.902	0.972	19.447	0.304	0.304	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.912	-0.962	25.399	-0.171	-0.171	0.000	0.000	0.000	0.000
154	A	183	GLY	0	0.008	0.014	28.056	0.009	0.009	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.832	-0.893	23.397	-0.318	-0.318	0.000	0.000	0.000	0.000
156	A	185	ASP	-1	-0.849	-0.927	26.497	-0.240	-0.240	0.000	0.000	0.000	0.000
157	A	186	GLU	-1	-0.827	-0.886	24.398	-0.338	-0.338	0.000	0.000	0.000	0.000
158	A	187	PHE	0	-0.030	-0.028	21.203	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	188	LEU	0	-0.052	-0.026	25.929	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	189	ASP	-1	-0.867	-0.930	28.849	-0.232	-0.232	0.000	0.000	0.000	0.000
161	A	190	ASP	-1	-0.852	-0.899	29.236	-0.311	-0.311	0.000	0.000	0.000	0.000
162	A	191	TRP	0	0.023	0.001	29.739	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.832	0.922	22.525	0.365	0.365	0.000	0.000	0.000	0.000
164	A	193	VAL	0	0.049	0.021	24.419	-0.042	-0.042	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.864	0.899	24.673	0.268	0.268	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.054	-0.015	25.786	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	196	ILE	0	0.015	-0.006	19.898	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	197	ILE	0	-0.005	0.007	20.740	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	198	SER	0	0.018	0.020	21.422	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	199	LYS	1	0.834	0.917	17.505	0.716	0.716	0.000	0.000	0.000	0.000
171	A	200	TYR	0	0.013	-0.011	15.498	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.028	-0.018	18.915	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.847	-0.886	21.240	-0.458	-0.458	0.000	0.000	0.000	0.000
174	A	203	HIS	0	-0.046	-0.015	14.913	0.032	0.032	0.000	0.000	0.000	0.000
175	A	204	ILE	0	0.000	0.008	16.957	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	205	ALA	0	-0.008	-0.005	19.774	0.073	0.073	0.000	0.000	0.000	0.000
177	A	206	LEU	0	-0.017	0.005	20.872	0.056	0.056	0.000	0.000	0.000	0.000
178	A	207	PRO	0	0.031	0.001	22.840	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	208	VAL	0	0.024	0.016	21.540	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	209	GLU	-1	-0.800	-0.884	24.779	-0.324	-0.324	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.007	-0.005	26.706	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	211	GLU	-1	-0.822	-0.912	28.952	-0.260	-0.260	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.796	0.899	31.863	0.246	0.246	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.841	0.905	34.905	0.233	0.233	0.000	0.000	0.000	0.000
185	A	214	GLU	-1	-0.918	-0.966	37.721	-0.185	-0.185	0.000	0.000	0.000	0.000
186	A	215	GLU	-1	-0.898	-0.965	40.307	-0.187	-0.187	0.000	0.000	0.000	0.000
187	A	216	LYS	1	0.793	0.910	43.576	0.158	0.158	0.000	0.000	0.000	0.000
188	A	217	ASP	-1	-0.933	-0.979	47.177	-0.123	-0.123	0.000	0.000	0.000	0.000
189	A	218	GLY	0	-0.032	-0.008	48.430	0.005	0.005	0.000	0.000	0.000	0.000
190	A	219	GLU	-1	-0.920	-0.946	46.371	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	220	THR	0	0.048	0.016	40.939	0.001	0.001	0.000	0.000	0.000	0.000
192	A	221	VAL	0	-0.024	-0.002	41.167	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	222	ILE	0	0.017	0.011	35.640	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	223	SER	0	-0.046	-0.026	36.649	0.003	0.003	0.000	0.000	0.000	0.000
195	A	224	TRP	0	0.006	-0.011	29.409	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.853	-0.902	32.157	-0.259	-0.259	0.000	0.000	0.000	0.000
197	A	226	LYS	1	0.853	0.909	28.769	0.329	0.329	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.028	-0.009	26.301	0.021	0.021	0.000	0.000	0.000	0.000
199	A	228	ASN	0	-0.036	-0.025	22.961	0.018	0.018	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.811	0.890	25.748	0.458	0.458	0.000	0.000	0.000	0.000
201	A	230	ALA	0	-0.047	-0.005	24.892	0.019	0.019	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.048	-0.004	24.672	0.048	0.048	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.013	0.015	22.516	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	233	LEU	0	0.042	0.044	19.432	0.050	0.050	0.000	0.000	0.000	0.000
205	A	234	TRP	0	-0.007	-0.031	19.853	0.027	0.027	0.000	0.000	0.000	0.000
206	A	235	THR	0	-0.046	-0.024	23.116	0.050	0.050	0.000	0.000	0.000	0.000
207	A	236	ARG	1	0.809	0.890	24.544	0.469	0.469	0.000	0.000	0.000	0.000
208	A	237	ASN	0	-0.028	-0.037	27.227	0.004	0.004	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.896	0.938	26.681	0.243	0.243	0.000	0.000	0.000	0.000
210	A	239	SER	0	-0.038	-0.007	27.482	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.839	-0.924	28.818	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	241	ILE	0	-0.110	-0.033	22.486	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	242	THR	0	0.015	0.020	22.804	0.019	0.019	0.000	0.000	0.000	0.000
214	A	243	ASP	-1	-0.813	-0.923	21.151	-0.366	-0.366	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.876	-0.940	19.260	-0.507	-0.507	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.752	-0.846	18.222	-0.546	-0.546	0.000	0.000	0.000	0.000
217	A	246	TYR	0	0.014	-0.015	18.264	-0.068	-0.068	0.000	0.000	0.000	0.000
218	A	247	LYS	1	0.883	0.950	15.164	0.393	0.393	0.000	0.000	0.000	0.000
219	A	248	GLU	-1	-0.794	-0.901	13.693	-1.335	-1.335	0.000	0.000	0.000	0.000
220	A	249	PHE	0	-0.007	-0.006	13.638	-0.183	-0.183	0.000	0.000	0.000	0.000
221	A	250	TYR	0	-0.029	-0.051	7.988	0.009	0.009	0.000	0.000	0.000	0.000
222	A	251	LYS	1	0.814	0.903	9.285	0.924	0.924	0.000	0.000	0.000	0.000
223	A	252	HIS	0	-0.082	-0.041	9.171	-0.443	-0.443	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.084	-0.042	11.182	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	254	ALA	0	-0.027	-0.014	8.297	0.102	0.102	0.000	0.000	0.000	0.000
226	A	255	HIS	0	-0.037	-0.008	5.081	-0.746	-0.746	0.000	0.000	0.000	0.000
227	A	256	ASP	-1	-0.763	-0.836	3.992	-6.014	-5.728	0.000	-0.066	-0.220	0.000
228	A	257	PHE	0	-0.058	-0.061	5.317	0.693	0.745	-0.001	-0.001	-0.050	0.000
229	A	258	ASN	0	-0.050	-0.010	6.249	0.693	0.693	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.835	-0.922	9.089	-0.952	-0.952	0.000	0.000	0.000	0.000
231	A	260	PRO	0	-0.044	0.007	12.162	0.132	0.132	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.025	-0.005	13.111	0.077	0.077	0.000	0.000	0.000	0.000
233	A	262	THR	0	-0.033	-0.030	16.026	0.002	0.002	0.000	0.000	0.000	0.000
234	A	263	TRP	0	0.016	-0.008	17.409	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	264	SER	0	-0.026	-0.021	19.316	0.064	0.064	0.000	0.000	0.000	0.000
236	A	265	HIS	0	-0.005	0.027	22.152	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	266	ASN	0	-0.067	-0.044	23.783	0.040	0.040	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.901	0.944	26.490	0.225	0.225	0.000	0.000	0.000	0.000
239	A	268	VAL	0	-0.078	-0.036	29.040	0.022	0.022	0.000	0.000	0.000	0.000
240	A	269	GLU	-1	-0.788	-0.858	31.651	-0.204	-0.204	0.000	0.000	0.000	0.000
241	A	270	GLY	0	0.001	-0.005	34.870	0.012	0.012	0.000	0.000	0.000	0.000
242	A	271	LYS	1	0.870	0.928	37.285	0.113	0.113	0.000	0.000	0.000	0.000
243	A	272	GLN	0	-0.006	-0.017	31.590	0.006	0.006	0.000	0.000	0.000	0.000
244	A	273	GLU	-1	-0.873	-0.927	32.122	-0.212	-0.212	0.000	0.000	0.000	0.000
245	A	274	TYR	0	0.014	-0.007	26.070	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	275	THR	0	-0.005	-0.004	24.709	0.016	0.016	0.000	0.000	0.000	0.000
247	A	276	SER	0	-0.051	-0.026	22.822	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	277	LEU	0	-0.031	-0.011	18.514	0.040	0.040	0.000	0.000	0.000	0.000
249	A	278	LEU	0	-0.043	-0.002	17.672	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.030	-0.020	13.967	0.026	0.026	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.022	0.001	14.496	0.041	0.041	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.040	0.027	9.363	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	282	SER	0	-0.016	-0.034	10.971	0.178	0.178	0.000	0.000	0.000	0.000
254	A	283	GLN	0	-0.011	-0.015	7.052	-0.278	-0.278	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.006	0.005	8.361	-0.210	-0.210	0.000	0.000	0.000	0.000
256	A	285	PRO	0	-0.005	-0.005	5.291	0.680	0.680	0.000	0.000	0.000	0.000
257	A	286	TRP	0	0.018	-0.002	3.380	-2.016	-1.154	0.014	-0.219	-0.657	0.000
258	A	287	ASP	-1	-0.950	-0.973	5.645	0.764	0.764	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.007	0.022	8.092	-0.556	-0.556	0.000	0.000	0.000	0.000
260	A	289	TRP	0	-0.036	-0.034	10.641	-0.358	-0.358	0.000	0.000	0.000	0.000
261	A	290	ASN	0	0.003	0.024	8.563	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	291	ARG	1	0.891	0.939	12.375	-0.382	-0.382	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.944	-0.993	10.812	0.140	0.140	0.000	0.000	0.000	0.000
264	A	293	HIS	0	-0.046	-0.016	11.139	0.060	0.060	0.000	0.000	0.000	0.000
265	A	294	LYS	1	0.893	0.945	6.589	2.357	2.357	0.000	0.000	0.000	0.000
266	A	295	HIS	0	-0.057	-0.030	10.453	-0.180	-0.180	0.000	0.000	0.000	0.000
267	A	296	GLY	0	0.059	0.023	12.714	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	297	LEU	0	-0.081	-0.049	14.035	-0.092	-0.092	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.876	0.928	12.825	1.452	1.452	0.000	0.000	0.000	0.000
270	A	299	LEU	0	-0.028	-0.012	17.083	0.054	0.054	0.000	0.000	0.000	0.000
271	A	300	TYR	0	-0.063	-0.054	18.221	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	301	VAL	0	0.004	-0.009	22.955	0.034	0.034	0.000	0.000	0.000	0.000
273	A	302	GLN	0	-0.008	-0.001	26.669	0.010	0.010	0.000	0.000	0.000	0.000
274	A	303	ARG	1	0.840	0.918	25.319	0.371	0.371	0.000	0.000	0.000	0.000
275	A	304	VAL	0	-0.022	-0.011	24.481	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	305	PHE	0	-0.006	-0.001	16.039	0.030	0.030	0.000	0.000	0.000	0.000
277	A	306	ILE	0	-0.013	-0.009	20.844	0.044	0.044	0.000	0.000	0.000	0.000
278	A	307	MET	0	-0.054	-0.030	18.689	0.046	0.046	0.000	0.000	0.000	0.000
279	A	308	ASP	-1	-0.785	-0.894	12.944	-1.380	-1.380	0.000	0.000	0.000	0.000
280	A	309	ASP	-1	-0.824	-0.870	10.991	-1.317	-1.317	0.000	0.000	0.000	0.000
281	A	310	ALA	0	0.018	0.020	14.489	0.112	0.112	0.000	0.000	0.000	0.000
282	A	311	GLU	-1	-0.865	-0.936	16.343	-0.168	-0.168	0.000	0.000	0.000	0.000
283	A	312	GLN	0	-0.027	-0.009	18.579	0.026	0.026	0.000	0.000	0.000	0.000
284	A	313	PHE	0	-0.040	-0.035	20.641	0.045	0.045	0.000	0.000	0.000	0.000
285	A	314	MET	0	0.015	0.007	17.683	0.003	0.003	0.000	0.000	0.000	0.000
286	A	315	PRO	0	-0.016	0.014	20.581	0.009	0.009	0.000	0.000	0.000	0.000
287	A	316	ASN	0	0.045	0.021	19.532	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	317	TYR	0	-0.004	0.002	19.295	0.039	0.039	0.000	0.000	0.000	0.000
289	A	318	LEU	0	-0.033	-0.035	18.641	0.011	0.011	0.000	0.000	0.000	0.000
290	A	319	ARG	1	0.779	0.866	14.800	-0.411	-0.411	0.000	0.000	0.000	0.000
291	A	320	PHE	0	0.020	0.005	12.570	-0.059	-0.059	0.000	0.000	0.000	0.000
292	A	321	VAL	0	-0.061	-0.030	12.818	-0.101	-0.101	0.000	0.000	0.000	0.000
293	A	322	ARG	1	0.919	0.950	7.725	1.334	1.334	0.000	0.000	0.000	0.000
294	A	323	GLY	0	0.021	0.009	13.386	0.031	0.031	0.000	0.000	0.000	0.000
295	A	324	LEU	0	-0.008	0.016	15.522	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	325	ILE	0	-0.040	-0.030	18.274	0.067	0.067	0.000	0.000	0.000	0.000
297	A	326	ASP	-1	-0.785	-0.873	21.975	-0.420	-0.420	0.000	0.000	0.000	0.000
298	A	327	SER	0	-0.003	-0.028	24.747	0.033	0.033	0.000	0.000	0.000	0.000
299	A	328	SER	0	0.028	0.004	27.771	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	329	ASP	-1	-0.870	-0.918	30.848	-0.206	-0.206	0.000	0.000	0.000	0.000
301	A	330	LEU	0	-0.058	-0.024	27.053	0.016	0.016	0.000	0.000	0.000	0.000
302	A	331	PRO	0	-0.009	-0.008	30.657	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	332	LEU	0	0.056	0.034	29.259	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	333	ASN	0	-0.039	-0.017	29.500	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	334	VAL	0	0.006	0.011	25.761	0.021	0.021	0.000	0.000	0.000	0.000
306	A	335	SER	0	0.066	0.028	25.739	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	336	ARG	1	0.981	0.966	20.790	0.163	0.163	0.000	0.000	0.000	0.000
308	A	337	GLU	-1	-0.912	-0.954	24.405	-0.095	-0.095	0.000	0.000	0.000	0.000
309	A	338	ILE	0	-0.001	-0.003	27.711	0.014	0.014	0.000	0.000	0.000	0.000
310	A	339	LEU	0	-0.016	0.009	23.482	0.015	0.015	0.000	0.000	0.000	0.000
311	A	340	GLN	0	0.034	0.022	25.417	0.010	0.010	0.000	0.000	0.000	0.000
312	A	341	ASP	-1	-0.933	-0.945	27.038	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	342	SER	0	-0.026	-0.009	30.554	0.010	0.010	0.000	0.000	0.000	0.000
314	A	343	THR	0	-0.001	-0.032	31.387	0.006	0.006	0.000	0.000	0.000	0.000
315	A	344	VAL	0	0.010	-0.001	30.400	0.004	0.004	0.000	0.000	0.000	0.000
316	A	345	THR	0	0.035	0.006	25.894	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	346	ARG	1	0.924	0.981	27.752	0.081	0.081	0.000	0.000	0.000	0.000
318	A	347	ASN	0	-0.049	-0.022	29.233	0.013	0.013	0.000	0.000	0.000	0.000
319	A	348	LEU	0	0.020	0.011	25.611	0.005	0.005	0.000	0.000	0.000	0.000
320	A	349	ARG	1	0.947	0.990	23.778	0.069	0.069	0.000	0.000	0.000	0.000
321	A	350	ASN	0	0.024	0.009	25.699	0.000	0.000	0.000	0.000	0.000	0.000
322	A	351	ALA	0	-0.039	-0.014	27.829	0.008	0.008	0.000	0.000	0.000	0.000
323	A	352	LEU	0	0.041	0.011	22.229	0.002	0.002	0.000	0.000	0.000	0.000
324	A	353	THR	0	0.023	0.000	23.521	0.002	0.002	0.000	0.000	0.000	0.000
325	A	354	LYS	1	0.954	0.989	24.427	0.073	0.073	0.000	0.000	0.000	0.000
326	A	355	ARG	1	0.934	0.975	23.902	0.189	0.189	0.000	0.000	0.000	0.000
327	A	356	VAL	0	0.021	0.020	19.860	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	357	LEU	0	0.021	0.003	22.430	0.011	0.011	0.000	0.000	0.000	0.000
329	A	358	GLN	0	-0.041	-0.026	24.766	0.001	0.001	0.000	0.000	0.000	0.000
330	A	359	MET	0	-0.061	0.007	18.901	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	360	LEU	0	0.010	0.022	19.359	0.001	0.001	0.000	0.000	0.000	0.000
332	A	361	GLU	-1	-0.887	-0.952	23.052	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	362	LYS	1	0.754	0.857	25.350	0.131	0.131	0.000	0.000	0.000	0.000
334	A	363	LEU	0	0.027	0.011	19.661	0.001	0.001	0.000	0.000	0.000	0.000
335	A	364	ALA	0	-0.051	-0.034	23.950	0.015	0.015	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.807	0.894	25.659	0.001	0.001	0.000	0.000	0.000	0.000
337	A	366	ASP	-1	-0.838	-0.874	25.752	-0.113	-0.113	0.000	0.000	0.000	0.000
338	A	367	ASP	-1	-0.837	-0.918	23.139	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	368	ALA	0	0.044	0.012	23.671	0.009	0.009	0.000	0.000	0.000	0.000
340	A	369	GLU	-1	-0.928	-0.955	22.135	0.122	0.122	0.000	0.000	0.000	0.000
341	A	370	LYS	1	0.903	0.937	18.907	0.165	0.165	0.000	0.000	0.000	0.000
342	A	371	TYR	0	-0.051	-0.029	19.234	0.023	0.023	0.000	0.000	0.000	0.000
343	A	372	GLN	0	-0.024	-0.009	20.617	0.013	0.013	0.000	0.000	0.000	0.000
344	A	373	THR	0	-0.014	-0.007	15.730	0.064	0.064	0.000	0.000	0.000	0.000
345	A	374	PHE	0	0.025	0.000	16.244	0.074	0.074	0.000	0.000	0.000	0.000
346	A	375	TRP	0	0.018	0.007	17.105	0.056	0.056	0.000	0.000	0.000	0.000
347	A	376	GLN	0	0.003	-0.008	17.676	0.020	0.020	0.000	0.000	0.000	0.000
348	A	377	GLN	0	-0.020	-0.005	11.600	0.251	0.251	0.000	0.000	0.000	0.000
349	A	378	PHE	0	0.009	0.007	10.976	0.091	0.091	0.000	0.000	0.000	0.000
350	A	379	GLY	0	0.017	0.020	16.252	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	380	LEU	0	-0.079	-0.046	17.301	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	381	VAL	0	0.001	0.006	15.184	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	382	LEU	0	0.034	0.017	18.607	-0.053	-0.053	0.000	0.000	0.000	0.000
354	A	383	LYS	1	0.762	0.866	21.298	-0.314	-0.314	0.000	0.000	0.000	0.000
355	A	384	GLU	-1	-0.800	-0.876	19.136	0.311	0.311	0.000	0.000	0.000	0.000
356	A	385	GLY	0	-0.026	-0.035	23.630	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	386	PRO	0	-0.061	-0.042	25.252	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	387	ALA	0	-0.005	0.012	27.662	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	388	GLU	-1	-0.913	-0.955	23.790	0.047	0.047	0.000	0.000	0.000	0.000
360	A	389	ASP	-1	-0.804	-0.888	26.931	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	390	PHE	0	0.024	0.013	28.650	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	391	ALA	0	-0.013	-0.005	31.696	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	392	ASN	0	-0.100	-0.074	28.702	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	393	GLN	0	0.046	0.025	30.437	0.000	0.000	0.000	0.000	0.000	0.000
365	A	394	GLU	-1	-0.950	-0.976	31.154	0.019	0.019	0.000	0.000	0.000	0.000
366	A	395	ALA	0	0.015	-0.004	29.649	0.006	0.006	0.000	0.000	0.000	0.000
367	A	396	ILE	0	-0.004	-0.005	25.638	0.004	0.004	0.000	0.000	0.000	0.000
368	A	397	ALA	0	0.046	0.022	27.511	0.015	0.015	0.000	0.000	0.000	0.000
369	A	398	LYS	1	0.853	0.934	29.438	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	399	LEU	0	-0.022	-0.007	23.828	0.000	0.000	0.000	0.000	0.000	0.000
371	A	400	LEU	0	-0.047	-0.002	25.212	0.020	0.020	0.000	0.000	0.000	0.000
372	A	401	ARG	1	0.865	0.926	24.931	-0.108	-0.108	0.000	0.000	0.000	0.000
373	A	402	PHE	0	0.035	0.021	25.931	0.026	0.026	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.069	0.039	28.109	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	404	SER	0	-0.009	-0.028	29.886	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	405	THR	0	-0.011	-0.016	33.653	0.001	0.001	0.000	0.000	0.000	0.000
377	A	406	HIS	0	-0.046	0.006	35.410	0.001	0.001	0.000	0.000	0.000	0.000
378	A	407	THR	0	0.004	-0.018	33.249	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	408	ASP	-1	-0.868	-0.896	33.528	0.178	0.178	0.000	0.000	0.000	0.000
380	A	409	SER	0	0.044	0.018	28.988	0.019	0.019	0.000	0.000	0.000	0.000
381	A	410	SER	0	-0.023	-0.026	26.166	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	411	ALA	0	-0.006	-0.001	25.360	0.016	0.016	0.000	0.000	0.000	0.000
383	A	412	GLN	0	-0.048	-0.027	23.552	-0.032	-0.032	0.000	0.000	0.000	0.000
384	A	413	THR	0	0.035	0.014	25.830	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	414	VAL	0	-0.029	0.013	27.911	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	415	SER	0	0.047	-0.034	29.537	0.008	0.008	0.000	0.000	0.000	0.000
387	A	416	LEU	0	0.045	0.012	31.179	0.001	0.001	0.000	0.000	0.000	0.000
388	A	417	GLU	-1	-0.801	-0.891	33.611	0.017	0.017	0.000	0.000	0.000	0.000
389	A	418	ASP	-1	-0.912	-0.914	32.860	0.069	0.069	0.000	0.000	0.000	0.000
390	A	419	TYR	0	-0.007	-0.009	35.520	0.000	0.000	0.000	0.000	0.000	0.000
391	A	420	VAL	0	0.060	0.016	37.236	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	421	SER	0	-0.074	-0.027	38.834	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	422	ARG	1	0.795	0.864	35.122	-0.093	-0.093	0.000	0.000	0.000	0.000
394	A	423	MET	0	-0.067	0.007	41.334	0.000	0.000	0.000	0.000	0.000	0.000
395	A	424	LYS	1	0.874	0.935	43.681	-0.069	-0.069	0.000	0.000	0.000	0.000
396	A	425	GLU	-1	-0.905	-0.963	47.321	0.042	0.042	0.000	0.000	0.000	0.000
397	A	426	GLY	0	-0.034	-0.019	50.088	0.003	0.003	0.000	0.000	0.000	0.000
398	A	427	GLN	0	-0.041	-0.017	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	428	GLU	-1	-0.836	-0.910	45.328	0.045	0.045	0.000	0.000	0.000	0.000
400	A	429	LYS	1	0.803	0.889	42.570	-0.072	-0.072	0.000	0.000	0.000	0.000
401	A	430	ILE	0	0.010	0.002	36.415	0.001	0.001	0.000	0.000	0.000	0.000
402	A	431	TYR	0	-0.017	-0.009	39.091	0.003	0.003	0.000	0.000	0.000	0.000
403	A	432	TYR	0	0.046	0.021	34.236	0.000	0.000	0.000	0.000	0.000	0.000
404	A	433	ILE	0	-0.013	-0.014	34.290	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	434	THR	0	-0.018	-0.020	31.343	0.006	0.006	0.000	0.000	0.000	0.000
406	A	435	ALA	0	-0.037	-0.006	31.460	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	436	ASP	-1	-0.867	-0.920	28.383	0.285	0.285	0.000	0.000	0.000	0.000
408	A	437	SER	0	-0.032	-0.041	26.963	0.028	0.028	0.000	0.000	0.000	0.000
409	A	438	TYR	0	0.021	0.012	27.766	-0.023	-0.023	0.000	0.000	0.000	0.000
410	A	439	ALA	0	0.023	0.003	29.612	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	440	ALA	0	0.047	0.039	31.381	-0.017	-0.017	0.000	0.000	0.000	0.000
412	A	441	ALA	0	0.065	0.038	32.415	-0.018	-0.018	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.744	0.851	33.634	-0.208	-0.208	0.000	0.000	0.000	0.000
414	A	443	SER	0	-0.083	-0.056	35.373	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	444	SER	0	0.016	0.014	37.288	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	445	PRO	0	0.052	0.019	39.117	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	446	HIS	0	-0.018	-0.018	40.629	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	447	LEU	0	-0.017	0.010	37.055	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	448	GLU	-1	-0.803	-0.893	41.474	0.114	0.114	0.000	0.000	0.000	0.000
420	A	449	LEU	0	-0.054	-0.001	44.523	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	450	LEU	0	0.018	-0.008	41.895	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	451	ARG	1	0.861	0.924	38.333	-0.141	-0.141	0.000	0.000	0.000	0.000
423	A	452	LYS	1	0.947	0.988	44.016	-0.082	-0.082	0.000	0.000	0.000	0.000
424	A	453	LYS	1	0.858	0.930	47.735	-0.069	-0.069	0.000	0.000	0.000	0.000
425	A	454	GLY	0	0.012	0.021	46.167	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	455	ILE	0	-0.034	-0.029	42.890	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	456	GLU	-1	-0.793	-0.839	36.390	0.108	0.108	0.000	0.000	0.000	0.000
428	A	457	VAL	0	-0.016	-0.007	36.954	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	458	LEU	0	0.013	0.003	32.777	0.008	0.008	0.000	0.000	0.000	0.000
430	A	459	LEU	0	-0.043	-0.042	31.402	0.001	0.001	0.000	0.000	0.000	0.000
431	A	460	LEU	0	0.008	0.014	28.954	0.011	0.011	0.000	0.000	0.000	0.000
432	A	461	SER	0	-0.056	-0.023	26.456	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	462	ASP	-1	-0.789	-0.882	22.974	0.411	0.411	0.000	0.000	0.000	0.000
434	A	463	ARG	1	0.960	0.969	20.568	-0.473	-0.473	0.000	0.000	0.000	0.000
435	A	464	ILE	0	0.012	0.006	22.564	-0.022	-0.022	0.000	0.000	0.000	0.000
436	A	465	ASP	-1	-0.748	-0.866	25.167	0.234	0.234	0.000	0.000	0.000	0.000
437	A	466	GLU	-1	-0.868	-0.929	27.836	0.160	0.160	0.000	0.000	0.000	0.000
438	A	467	TRP	0	-0.033	-0.005	25.291	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	468	MET	0	0.012	0.016	27.287	-0.021	-0.021	0.000	0.000	0.000	0.000
440	A	469	MET	0	0.025	0.012	29.217	-0.017	-0.017	0.000	0.000	0.000	0.000
441	A	470	ASN	0	-0.106	-0.041	32.591	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	471	TYR	0	-0.009	-0.011	31.068	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	472	LEU	0	-0.057	-0.017	30.215	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	473	THR	0	-0.005	-0.010	33.442	0.001	0.001	0.000	0.000	0.000	0.000
445	A	474	GLU	-1	-0.945	-0.986	37.237	0.047	0.047	0.000	0.000	0.000	0.000
446	A	475	PHE	0	-0.018	-0.014	33.889	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	476	ASP	-1	-0.896	-0.947	37.471	0.033	0.033	0.000	0.000	0.000	0.000
448	A	477	GLY	0	-0.013	0.004	39.644	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	478	LYS	1	0.824	0.905	41.092	-0.042	-0.042	0.000	0.000	0.000	0.000
450	A	479	PRO	0	0.022	0.010	40.116	0.005	0.005	0.000	0.000	0.000	0.000
451	A	480	PHE	0	0.044	0.021	34.395	0.004	0.004	0.000	0.000	0.000	0.000
452	A	481	GLN	0	-0.082	-0.060	39.052	0.004	0.004	0.000	0.000	0.000	0.000
453	A	482	SER	0	0.013	0.007	38.054	0.004	0.004	0.000	0.000	0.000	0.000
454	A	483	VAL	0	0.006	-0.021	38.793	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	484	SER	0	-0.046	0.009	38.139	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	485	LYS	1	0.929	0.959	40.759	-0.111	-0.111	0.000	0.000	0.000	0.000
457	A	486	VAL	0	0.004	-0.004	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	487	ASP	-1	-0.741	-0.833	46.402	0.078	0.078	0.000	0.000	0.000	0.000
459	A	488	GLU	-1	-0.831	-0.904	48.850	0.064	0.064	0.000	0.000	0.000	0.000
460	A	489	SER	0	-0.018	-0.045	46.121	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	490	LEU	0	-0.031	-0.070	45.893	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	491	GLU	-1	-0.940	-0.952	49.701	0.063	0.063	0.000	0.000	0.000	0.000
463	A	492	LYS	1	0.822	0.926	51.503	-0.060	-0.060	0.000	0.000	0.000	0.000
464	A	493	LEU	0	-0.019	0.034	48.889	0.001	0.001	0.000	0.000	0.000	0.000
465	A	501	ALA	0	0.033	0.000	62.108	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	502	LYS	1	0.912	0.921	61.470	-0.055	-0.055	0.000	0.000	0.000	0.000
467	A	503	GLU	-1	-0.800	-0.871	64.815	0.047	0.047	0.000	0.000	0.000	0.000
468	A	504	ALA	0	0.010	-0.007	62.975	0.000	0.000	0.000	0.000	0.000	0.000
469	A	505	GLU	-1	-0.748	-0.855	60.502	0.064	0.064	0.000	0.000	0.000	0.000
470	A	506	LYS	1	0.862	0.927	63.725	-0.046	-0.046	0.000	0.000	0.000	0.000
471	A	507	ALA	0	0.013	0.031	66.487	0.001	0.001	0.000	0.000	0.000	0.000
472	A	508	LEU	0	0.057	0.015	60.242	0.001	0.001	0.000	0.000	0.000	0.000
473	A	509	THR	0	-0.070	-0.044	63.283	0.001	0.001	0.000	0.000	0.000	0.000
474	A	510	PRO	0	-0.009	0.000	65.446	0.001	0.001	0.000	0.000	0.000	0.000
475	A	511	PHE	0	0.001	0.005	59.182	0.001	0.001	0.000	0.000	0.000	0.000
476	A	512	ILE	0	0.008	-0.014	60.206	0.002	0.002	0.000	0.000	0.000	0.000
477	A	513	ASP	-1	-0.910	-0.948	62.400	0.061	0.061	0.000	0.000	0.000	0.000
478	A	514	ARG	1	0.845	0.930	64.392	-0.064	-0.064	0.000	0.000	0.000	0.000
479	A	515	VAL	0	0.006	0.004	57.898	0.002	0.002	0.000	0.000	0.000	0.000
480	A	516	LYS	1	0.856	0.914	60.228	-0.067	-0.067	0.000	0.000	0.000	0.000
481	A	517	ALA	0	-0.025	-0.006	61.695	0.000	0.000	0.000	0.000	0.000	0.000
482	A	518	LEU	0	-0.046	-0.003	58.943	0.001	0.001	0.000	0.000	0.000	0.000
483	A	519	LEU	0	-0.039	-0.016	55.503	0.002	0.002	0.000	0.000	0.000	0.000
484	A	520	GLY	0	0.032	0.021	59.161	0.000	0.000	0.000	0.000	0.000	0.000
485	A	521	GLU	-1	-0.886	-0.933	57.926	0.077	0.077	0.000	0.000	0.000	0.000
486	A	522	ARG	1	0.866	0.919	52.199	-0.098	-0.098	0.000	0.000	0.000	0.000
487	A	523	VAL	0	-0.016	-0.010	52.317	0.004	0.004	0.000	0.000	0.000	0.000
488	A	524	LYS	1	0.870	0.946	52.437	-0.088	-0.088	0.000	0.000	0.000	0.000
489	A	525	ASP	-1	-0.806	-0.902	55.047	0.069	0.069	0.000	0.000	0.000	0.000
490	A	526	VAL	0	-0.024	-0.009	55.353	0.004	0.004	0.000	0.000	0.000	0.000
491	A	527	ARG	1	0.880	0.939	54.060	-0.081	-0.081	0.000	0.000	0.000	0.000
492	A	528	LEU	0	0.008	-0.004	56.059	0.002	0.002	0.000	0.000	0.000	0.000
493	A	529	THR	0	-0.035	-0.022	51.902	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	530	HIS	1	0.806	0.869	53.923	-0.070	-0.070	0.000	0.000	0.000	0.000
495	A	531	ARG	1	0.898	0.930	47.438	-0.098	-0.098	0.000	0.000	0.000	0.000
496	A	532	LEU	0	-0.063	-0.036	50.131	0.002	0.002	0.000	0.000	0.000	0.000
497	A	533	THR	0	0.018	0.004	45.632	0.003	0.003	0.000	0.000	0.000	0.000
498	A	534	ASP	-1	-0.853	-0.913	47.031	0.099	0.099	0.000	0.000	0.000	0.000
499	A	535	THR	0	-0.032	-0.025	45.583	0.004	0.004	0.000	0.000	0.000	0.000
500	A	536	PRO	0	-0.080	-0.019	47.997	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	537	ALA	0	0.033	-0.017	49.621	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	538	ILE	0	0.011	0.002	44.751	0.005	0.005	0.000	0.000	0.000	0.000
503	A	539	VAL	0	-0.011	-0.003	45.339	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	540	SER	0	0.010	-0.005	46.173	0.003	0.003	0.000	0.000	0.000	0.000
505	A	541	THR	0	-0.047	-0.057	45.243	0.001	0.001	0.000	0.000	0.000	0.000
506	A	542	ASP	-1	-0.867	-0.917	47.383	0.084	0.084	0.000	0.000	0.000	0.000
507	A	543	ALA	0	0.002	0.002	45.309	0.007	0.007	0.000	0.000	0.000	0.000
508	A	565	LYS	1	0.809	0.891	48.617	-0.086	-0.086	0.000	0.000	0.000	0.000
509	A	566	TYR	0	0.017	0.000	42.640	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	567	ILE	0	-0.018	-0.010	49.364	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	568	PHE	0	0.047	0.028	50.635	0.003	0.003	0.000	0.000	0.000	0.000
512	A	569	GLU	-1	-0.760	-0.805	50.491	0.089	0.089	0.000	0.000	0.000	0.000
513	A	570	LEU	0	-0.004	-0.010	52.087	0.003	0.003	0.000	0.000	0.000	0.000
514	A	571	ASN	0	0.054	0.029	51.646	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	572	PRO	0	-0.025	-0.019	54.505	0.000	0.000	0.000	0.000	0.000	0.000
516	A	573	ASP	-1	-0.900	-0.949	55.528	0.070	0.070	0.000	0.000	0.000	0.000
517	A	574	HIS	0	0.045	0.034	50.210	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	575	VAL	0	0.014	-0.008	54.974	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	576	LEU	0	-0.018	-0.014	51.301	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	577	VAL	0	0.028	0.014	54.877	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	578	LYS	1	0.947	0.976	57.436	-0.070	-0.070	0.000	0.000	0.000	0.000
522	A	579	ARG	1	0.945	0.981	57.674	-0.084	-0.084	0.000	0.000	0.000	0.000
523	A	580	ALA	0	0.008	0.008	58.181	0.000	0.000	0.000	0.000	0.000	0.000
524	A	581	ALA	0	-0.053	-0.030	60.272	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	582	ASP	-1	-0.952	-0.967	63.121	0.064	0.064	0.000	0.000	0.000	0.000
526	A	583	THR	0	-0.109	-0.041	62.684	0.000	0.000	0.000	0.000	0.000	0.000
527	A	584	GLU	-1	-0.927	-0.965	64.996	0.056	0.056	0.000	0.000	0.000	0.000
528	A	585	ASP	-1	-0.837	-0.926	65.017	0.071	0.071	0.000	0.000	0.000	0.000
529	A	586	GLU	-1	-0.825	-0.942	65.165	0.069	0.069	0.000	0.000	0.000	0.000
530	A	587	ALA	0	-0.040	-0.002	63.498	0.003	0.003	0.000	0.000	0.000	0.000
531	A	588	LYS	1	0.874	0.904	58.082	-0.085	-0.085	0.000	0.000	0.000	0.000
532	A	589	PHE	0	0.000	0.027	60.133	0.003	0.003	0.000	0.000	0.000	0.000
533	A	590	SER	0	0.045	0.010	59.096	0.002	0.002	0.000	0.000	0.000	0.000
534	A	591	GLU	-1	-0.899	-0.929	56.210	0.098	0.098	0.000	0.000	0.000	0.000
535	A	592	TRP	0	-0.007	-0.022	54.672	0.006	0.006	0.000	0.000	0.000	0.000
536	A	593	VAL	0	-0.005	-0.005	54.996	0.004	0.004	0.000	0.000	0.000	0.000
537	A	594	GLU	-1	-0.770	-0.859	54.247	0.104	0.104	0.000	0.000	0.000	0.000
538	A	595	LEU	0	-0.003	0.012	50.544	0.005	0.005	0.000	0.000	0.000	0.000
539	A	596	LEU	0	-0.019	-0.019	50.297	0.005	0.005	0.000	0.000	0.000	0.000
540	A	597	LEU	0	-0.014	-0.004	49.899	0.004	0.004	0.000	0.000	0.000	0.000
541	A	598	ASP	-1	-0.853	-0.938	48.079	0.122	0.122	0.000	0.000	0.000	0.000
542	A	599	GLN	0	-0.024	-0.015	46.072	0.005	0.005	0.000	0.000	0.000	0.000
543	A	600	ALA	0	-0.011	-0.007	44.992	0.007	0.007	0.000	0.000	0.000	0.000
544	A	601	LEU	0	-0.003	-0.001	44.648	0.004	0.004	0.000	0.000	0.000	0.000
545	A	602	LEU	0	-0.032	-0.008	40.161	0.007	0.007	0.000	0.000	0.000	0.000
546	A	603	ALA	0	-0.067	-0.040	40.397	0.010	0.010	0.000	0.000	0.000	0.000
547	A	604	GLU	-1	-0.909	-0.947	40.198	0.153	0.153	0.000	0.000	0.000	0.000
548	A	605	ARG	1	0.767	0.870	38.969	-0.148	-0.148	0.000	0.000	0.000	0.000
549	A	606	GLY	0	0.014	0.030	37.173	0.009	0.009	0.000	0.000	0.000	0.000
550	A	607	THR	0	-0.051	-0.041	37.627	0.010	0.010	0.000	0.000	0.000	0.000
551	A	608	LEU	0	-0.030	-0.013	39.945	-0.008	-0.008	0.000	0.000	0.000	0.000
552	A	609	GLU	-1	-0.833	-0.911	43.336	0.144	0.144	0.000	0.000	0.000	0.000
553	A	610	ASP	-1	-0.860	-0.930	45.420	0.132	0.132	0.000	0.000	0.000	0.000
554	A	611	PRO	0	0.015	0.001	42.352	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	612	ASN	0	-0.015	-0.022	44.606	0.000	0.000	0.000	0.000	0.000	0.000
556	A	613	LEU	0	0.009	0.028	46.776	-0.005	-0.005	0.000	0.000	0.000	0.000
557	A	614	PHE	0	0.028	0.019	45.357	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	615	ILE	0	-0.009	-0.011	43.015	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	616	ARG	1	0.926	0.966	47.390	-0.118	-0.118	0.000	0.000	0.000	0.000
560	A	617	ARG	1	0.820	0.905	50.855	-0.110	-0.110	0.000	0.000	0.000	0.000
561	A	618	MET	0	0.042	0.016	45.412	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	619	ASN	0	-0.012	-0.021	47.257	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	620	GLN	0	-0.042	-0.006	50.988	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	621	LEU	0	-0.014	-0.028	53.954	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	622	LEU	0	-0.066	-0.012	48.934	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	623	VAL	0	-0.037	-0.001	53.621	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	624	SER	0	-0.041	-0.012	55.703	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLN)