FMO DATABASE

FMODB ID: 7MJ2K

Calculation Name: 1CIY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CIY

Chain ID: A

ChEMBL ID:

UniProt ID: P0A366

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	OptH
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	577
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12608346.397274
FMO2-HF: Nuclear repulsion	12385475.541531
FMO2-HF: Total energy	-222870.855743
FMO2-MP2: Total energy	-223535.955412

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:33:TYR)

Summations of interaction energy for fragment #1(A:33:TYR)

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.
-9.76	-3.736	7.357	-4.529	-8.853	-0.008

Interaction energy analysis for fragmet #1(A:33:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / 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	35	PRO	0	0.041	0.019	3.775	-2.644	-0.357	-0.029	-1.137	-1.121	0.005
4	A	36	ILE	0	-0.008	-0.003	6.395	0.215	0.215	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.865	-0.936	2.329	-4.396	-2.118	2.439	-1.798	-2.920	-0.013
6	A	38	ILE	0	-0.008	0.019	2.753	0.033	0.860	0.395	-0.210	-1.012	-0.001
7	A	39	SER	0	-0.001	-0.023	4.847	0.535	0.573	-0.001	-0.003	-0.034	0.000
8	A	40	LEU	0	-0.021	-0.004	7.239	0.243	0.243	0.000	0.000	0.000	0.000
9	A	41	SER	0	0.012	0.011	6.443	0.208	0.208	0.000	0.000	0.000	0.000
10	A	42	LEU	0	0.027	0.019	8.623	0.077	0.077	0.000	0.000	0.000	0.000
11	A	43	THR	0	-0.010	-0.017	10.624	0.081	0.081	0.000	0.000	0.000	0.000
12	A	44	GLN	0	-0.027	-0.013	11.017	0.089	0.089	0.000	0.000	0.000	0.000
13	A	45	PHE	0	0.043	0.045	12.686	0.018	0.018	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.023	-0.006	14.390	0.016	0.016	0.000	0.000	0.000	0.000
15	A	47	LEU	0	-0.045	-0.028	16.120	0.015	0.015	0.000	0.000	0.000	0.000
16	A	48	SER	0	-0.095	-0.055	16.471	0.019	0.019	0.000	0.000	0.000	0.000
17	A	49	GLU	-1	-0.897	-0.947	17.137	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	50	PHE	0	-0.027	-0.015	19.687	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.012	-0.035	21.538	0.017	0.017	0.000	0.000	0.000	0.000
20	A	52	PRO	0	-0.064	-0.025	23.387	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	53	GLY	0	0.050	0.015	24.553	0.012	0.012	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.056	0.044	23.302	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	55	GLY	0	0.031	0.018	20.318	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	56	PHE	0	0.002	-0.006	18.640	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	57	VAL	0	0.049	0.022	17.962	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	58	LEU	0	0.018	0.009	17.647	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	59	GLY	0	0.075	0.052	15.060	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	60	LEU	0	-0.069	-0.045	13.328	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	61	VAL	0	-0.028	-0.016	13.294	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	62	ASP	-1	-0.906	-0.949	11.247	-0.548	-0.548	0.000	0.000	0.000	0.000
31	A	63	ILE	0	-0.068	-0.021	8.164	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	64	ILE	0	-0.061	-0.037	7.745	-0.225	-0.225	0.000	0.000	0.000	0.000
33	A	65	TRP	0	-0.015	-0.042	9.895	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	66	GLY	0	0.023	0.044	11.808	0.053	0.053	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.059	-0.024	7.843	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	68	PHE	0	0.005	0.000	11.092	0.119	0.119	0.000	0.000	0.000	0.000
37	A	69	GLY	0	0.033	0.014	12.434	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	70	PRO	0	-0.011	-0.016	12.228	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	71	SER	0	0.008	0.008	8.895	0.009	0.009	0.000	0.000	0.000	0.000
40	A	72	GLN	0	0.046	0.041	6.993	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	73	TRP	0	0.053	0.015	8.485	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	74	ASP	-1	-0.830	-0.914	11.632	-0.234	-0.234	0.000	0.000	0.000	0.000
43	A	75	ALA	0	0.019	0.000	7.333	0.102	0.102	0.000	0.000	0.000	0.000
44	A	76	PHE	0	-0.027	-0.035	7.094	0.098	0.098	0.000	0.000	0.000	0.000
45	A	77	LEU	0	-0.035	-0.011	10.859	0.125	0.125	0.000	0.000	0.000	0.000
46	A	78	VAL	0	0.044	0.021	11.720	0.082	0.082	0.000	0.000	0.000	0.000
47	A	79	GLN	0	-0.018	-0.004	8.730	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.001	0.009	12.131	0.064	0.064	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.774	-0.872	15.569	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.031	-0.024	15.320	0.001	0.001	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.007	0.044	15.333	0.035	0.035	0.000	0.000	0.000	0.000
52	A	84	ILE	0	-0.061	-0.047	17.887	0.018	0.018	0.000	0.000	0.000	0.000
53	A	85	ASN	0	-0.095	-0.039	20.220	0.014	0.014	0.000	0.000	0.000	0.000
54	A	86	GLN	0	-0.039	-0.040	20.818	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	87	ARG	1	0.950	0.994	16.918	0.105	0.105	0.000	0.000	0.000	0.000
56	A	88	ILE	0	-0.049	-0.045	18.716	0.012	0.012	0.000	0.000	0.000	0.000
57	A	89	GLU	-1	-0.848	-0.918	22.241	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.816	-0.928	22.254	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	91	PHE	0	-0.034	-0.003	23.295	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	92	ALA	0	0.003	-0.009	24.455	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	93	ARG	1	0.742	0.846	14.792	0.226	0.226	0.000	0.000	0.000	0.000
62	A	94	ASN	0	0.002	-0.008	19.698	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	95	GLN	0	-0.019	-0.004	20.911	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	96	ALA	0	-0.014	-0.011	19.626	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	97	ILE	0	0.012	0.000	14.934	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	98	SER	0	0.012	0.019	17.481	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	99	ARG	1	0.904	0.944	20.039	0.208	0.208	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.014	0.006	14.883	0.002	0.002	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.868	-0.938	15.822	-0.456	-0.456	0.000	0.000	0.000	0.000
70	A	102	GLY	0	-0.041	-0.012	17.274	0.009	0.009	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.065	-0.055	18.235	0.013	0.013	0.000	0.000	0.000	0.000
72	A	104	SER	0	0.012	0.008	14.416	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	105	ASN	0	0.025	0.017	16.688	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	106	LEU	0	0.016	0.008	19.185	0.013	0.013	0.000	0.000	0.000	0.000
75	A	107	TYR	0	-0.018	-0.044	16.932	0.031	0.031	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.010	0.001	15.949	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	109	ILE	0	-0.015	0.015	19.092	0.017	0.017	0.000	0.000	0.000	0.000
78	A	110	TYR	0	-0.043	-0.041	22.193	0.025	0.025	0.000	0.000	0.000	0.000
79	A	111	ALA	0	-0.022	-0.019	19.601	0.020	0.020	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.824	-0.893	21.379	-0.250	-0.250	0.000	0.000	0.000	0.000
81	A	113	SER	0	0.036	0.003	23.059	0.023	0.023	0.000	0.000	0.000	0.000
82	A	114	PHE	0	-0.007	-0.032	24.190	0.018	0.018	0.000	0.000	0.000	0.000
83	A	115	ARG	1	0.820	0.908	19.534	0.261	0.261	0.000	0.000	0.000	0.000
84	A	116	GLU	-1	-0.918	-0.967	25.062	-0.157	-0.157	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.054	-0.019	28.088	0.016	0.016	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.961	-1.005	27.156	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	119	ALA	0	-0.030	-0.004	28.984	0.010	0.010	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.880	-0.935	30.788	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	121	PRO	0	-0.006	-0.006	33.396	0.000	0.000	0.000	0.000	0.000	0.000
90	A	122	THR	0	-0.038	-0.045	34.693	0.003	0.003	0.000	0.000	0.000	0.000
91	A	123	ASN	0	0.024	0.025	35.730	0.004	0.004	0.000	0.000	0.000	0.000
92	A	124	PRO	0	-0.031	-0.026	36.658	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	125	ALA	0	0.050	0.032	36.369	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	126	LEU	0	0.038	0.033	31.459	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	127	ARG	1	0.831	0.909	32.802	0.088	0.088	0.000	0.000	0.000	0.000
96	A	128	GLU	-1	-0.967	-0.997	34.832	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	129	GLU	-1	-0.805	-0.903	29.925	-0.162	-0.162	0.000	0.000	0.000	0.000
98	A	130	MET	0	-0.031	0.017	27.022	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	131	ARG	1	0.841	0.935	30.276	0.102	0.102	0.000	0.000	0.000	0.000
100	A	132	ILE	0	-0.022	0.002	31.111	0.000	0.000	0.000	0.000	0.000	0.000
101	A	133	GLN	0	0.048	0.009	26.667	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	134	PHE	0	-0.037	-0.018	27.528	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	135	ASN	0	-0.014	-0.017	28.233	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	136	ASP	-1	-0.850	-0.880	27.417	-0.177	-0.177	0.000	0.000	0.000	0.000
105	A	137	MET	0	-0.037	0.009	21.216	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	138	ASN	0	0.002	-0.013	25.240	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	139	SER	0	-0.003	-0.025	27.362	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	140	ALA	0	0.018	0.026	24.180	0.002	0.002	0.000	0.000	0.000	0.000
109	A	141	LEU	0	-0.001	-0.006	20.889	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.091	-0.070	24.384	0.005	0.005	0.000	0.000	0.000	0.000
111	A	143	THR	0	-0.040	-0.025	26.991	0.013	0.013	0.000	0.000	0.000	0.000
112	A	144	ALA	0	-0.024	-0.013	21.911	0.004	0.004	0.000	0.000	0.000	0.000
113	A	145	ILE	0	0.042	0.027	22.145	0.000	0.000	0.000	0.000	0.000	0.000
114	A	146	PRO	0	-0.003	0.014	23.915	0.000	0.000	0.000	0.000	0.000	0.000
115	A	147	LEU	0	-0.043	-0.029	24.136	0.009	0.009	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.054	-0.016	18.810	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	149	ALA	0	-0.022	-0.027	21.904	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	150	VAL	0	0.002	0.015	24.619	0.019	0.019	0.000	0.000	0.000	0.000
119	A	151	GLN	0	0.019	0.001	26.508	0.002	0.002	0.000	0.000	0.000	0.000
120	A	152	ASN	0	-0.021	-0.020	28.454	0.003	0.003	0.000	0.000	0.000	0.000
121	A	153	TYR	0	-0.002	0.007	23.305	0.007	0.007	0.000	0.000	0.000	0.000
122	A	154	GLN	0	0.028	0.017	22.680	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.031	-0.020	20.683	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.035	0.013	18.594	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	157	LEU	0	0.026	0.019	17.324	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	158	LEU	0	-0.015	0.006	17.669	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	159	SER	0	0.049	0.016	12.814	0.004	0.004	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.043	0.020	13.559	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	161	TYR	0	-0.019	0.000	15.444	0.011	0.011	0.000	0.000	0.000	0.000
130	A	162	VAL	0	-0.031	-0.029	15.710	0.015	0.015	0.000	0.000	0.000	0.000
131	A	163	GLN	0	0.046	0.021	11.034	0.037	0.037	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.035	0.036	15.167	0.007	0.007	0.000	0.000	0.000	0.000
133	A	165	ALA	0	0.006	-0.003	18.305	0.022	0.022	0.000	0.000	0.000	0.000
134	A	166	ASN	0	0.024	0.019	15.504	0.061	0.061	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.023	0.025	17.381	0.027	0.027	0.000	0.000	0.000	0.000
136	A	168	HIS	0	0.059	0.036	19.028	0.019	0.019	0.000	0.000	0.000	0.000
137	A	169	LEU	0	-0.028	-0.013	22.166	0.020	0.020	0.000	0.000	0.000	0.000
138	A	170	SER	0	0.038	0.021	20.131	0.018	0.018	0.000	0.000	0.000	0.000
139	A	171	VAL	0	0.022	0.016	22.207	0.014	0.014	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.033	-0.016	24.447	0.018	0.018	0.000	0.000	0.000	0.000
141	A	173	ARG	1	0.882	0.942	22.174	0.162	0.162	0.000	0.000	0.000	0.000
142	A	174	ASP	-1	-0.812	-0.904	24.058	-0.175	-0.175	0.000	0.000	0.000	0.000
143	A	175	VAL	0	-0.041	0.002	27.111	0.011	0.011	0.000	0.000	0.000	0.000
144	A	176	SER	0	-0.098	-0.058	30.139	0.013	0.013	0.000	0.000	0.000	0.000
145	A	177	VAL	0	-0.071	-0.012	28.747	0.009	0.009	0.000	0.000	0.000	0.000
146	A	178	PHE	0	-0.014	-0.019	27.006	0.010	0.010	0.000	0.000	0.000	0.000
147	A	179	GLY	0	0.094	0.047	32.065	0.000	0.000	0.000	0.000	0.000	0.000
148	A	180	GLN	0	-0.018	-0.017	33.938	0.001	0.001	0.000	0.000	0.000	0.000
149	A	181	ARG	1	0.919	0.963	32.629	0.096	0.096	0.000	0.000	0.000	0.000
150	A	182	TRP	0	0.069	0.044	27.933	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	GLY	0	-0.045	-0.022	35.044	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	184	PHE	0	-0.026	-0.007	32.988	0.002	0.002	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.838	-0.929	38.135	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.011	-0.019	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.027	0.020	40.304	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	THR	0	0.012	0.011	37.015	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	189	ILE	0	0.031	0.017	34.984	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.045	-0.034	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	191	SER	0	0.025	0.022	37.006	0.001	0.001	0.000	0.000	0.000	0.000
160	A	192	ARG	1	0.878	0.963	31.582	0.114	0.114	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.011	-0.026	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	194	ASN	0	-0.044	-0.046	32.994	0.003	0.003	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.840	-0.911	31.035	-0.112	-0.112	0.000	0.000	0.000	0.000
164	A	196	LEU	0	-0.036	-0.025	26.648	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	197	THR	0	-0.005	0.000	28.802	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	198	ARG	1	0.884	0.952	31.162	0.112	0.112	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.020	-0.011	26.904	0.002	0.002	0.000	0.000	0.000	0.000
168	A	200	ILE	0	0.013	0.026	25.666	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	201	GLY	0	0.006	0.005	26.309	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	202	ASN	0	-0.017	-0.022	28.528	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	TYR	0	-0.020	-0.033	23.105	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	THR	0	-0.018	-0.013	23.853	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.825	-0.917	24.888	-0.088	-0.088	0.000	0.000	0.000	0.000
174	A	206	TYR	0	-0.041	-0.012	22.563	0.015	0.015	0.000	0.000	0.000	0.000
175	A	207	ALA	0	0.046	0.008	20.784	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.020	0.005	22.654	0.004	0.004	0.000	0.000	0.000	0.000
177	A	209	ARG	1	0.940	0.984	24.578	0.100	0.100	0.000	0.000	0.000	0.000
178	A	210	TRP	0	-0.001	-0.022	23.545	0.012	0.012	0.000	0.000	0.000	0.000
179	A	211	TYR	0	0.022	0.024	19.585	0.007	0.007	0.000	0.000	0.000	0.000
180	A	212	ASN	0	0.000	-0.026	22.575	0.012	0.012	0.000	0.000	0.000	0.000
181	A	213	THR	0	0.002	0.020	25.838	0.010	0.010	0.000	0.000	0.000	0.000
182	A	214	GLY	0	-0.006	0.001	23.348	0.008	0.008	0.000	0.000	0.000	0.000
183	A	215	LEU	0	-0.014	-0.012	22.716	0.014	0.014	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.948	-0.977	24.473	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	217	ARG	1	0.892	0.951	25.830	0.077	0.077	0.000	0.000	0.000	0.000
186	A	218	VAL	0	-0.036	-0.001	22.096	0.007	0.007	0.000	0.000	0.000	0.000
187	A	219	TRP	0	-0.044	-0.008	25.382	0.013	0.013	0.000	0.000	0.000	0.000
188	A	220	GLY	0	0.019	0.010	27.908	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	221	PRO	0	-0.036	-0.015	30.129	0.002	0.002	0.000	0.000	0.000	0.000
190	A	222	ASP	-1	-0.775	-0.899	30.581	0.055	0.055	0.000	0.000	0.000	0.000
191	A	223	SER	0	0.028	0.001	27.951	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.941	0.972	25.013	-0.123	-0.123	0.000	0.000	0.000	0.000
193	A	225	ASP	-1	-0.852	-0.914	24.613	0.050	0.050	0.000	0.000	0.000	0.000
194	A	226	TRP	0	-0.020	-0.014	23.225	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.002	-0.002	20.527	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	228	ARG	1	0.968	1.006	20.409	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	229	TYR	0	-0.009	-0.014	20.475	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	230	ASN	0	-0.018	-0.019	20.011	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	231	GLN	0	-0.003	-0.001	13.966	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	232	PHE	0	0.029	0.012	16.501	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	233	ARG	1	0.841	0.903	17.657	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.824	0.915	14.285	-0.144	-0.144	0.000	0.000	0.000	0.000
203	A	235	GLU	-1	-0.810	-0.927	12.189	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.007	-0.013	13.536	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	237	THR	0	-0.072	-0.024	15.991	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	238	LEU	0	0.002	-0.021	10.504	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	239	THR	0	-0.035	-0.006	9.701	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	240	VAL	0	-0.019	-0.002	12.293	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	241	LEU	0	-0.052	-0.022	15.887	0.006	0.006	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.765	-0.891	14.798	-0.095	-0.095	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.006	0.006	12.450	0.011	0.011	0.000	0.000	0.000	0.000
212	A	244	VAL	0	-0.008	-0.010	16.445	0.024	0.024	0.000	0.000	0.000	0.000
213	A	245	ALA	0	-0.030	-0.008	19.874	0.014	0.014	0.000	0.000	0.000	0.000
214	A	246	LEU	0	-0.029	-0.022	17.021	0.019	0.019	0.000	0.000	0.000	0.000
215	A	247	PHE	0	0.018	0.012	18.526	0.003	0.003	0.000	0.000	0.000	0.000
216	A	248	SER	0	-0.021	-0.031	22.421	0.006	0.006	0.000	0.000	0.000	0.000
217	A	249	ASN	0	-0.006	0.001	22.643	0.015	0.015	0.000	0.000	0.000	0.000
218	A	250	TYR	0	-0.004	-0.012	18.559	0.009	0.009	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.808	-0.886	25.254	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	252	SER	0	0.044	0.000	29.024	0.009	0.009	0.000	0.000	0.000	0.000
221	A	253	ARG	1	0.894	0.959	30.008	0.084	0.084	0.000	0.000	0.000	0.000
222	A	254	ARG	1	0.898	0.977	31.215	0.072	0.072	0.000	0.000	0.000	0.000
223	A	255	TYR	0	-0.088	-0.065	27.996	0.007	0.007	0.000	0.000	0.000	0.000
224	A	256	PRO	0	0.003	0.012	28.807	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	257	ILE	0	-0.002	0.001	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	258	ARG	1	0.925	0.980	21.811	0.024	0.024	0.000	0.000	0.000	0.000
227	A	259	THR	0	-0.026	0.001	24.308	0.014	0.014	0.000	0.000	0.000	0.000
228	A	260	VAL	0	0.015	0.006	22.363	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	261	SER	0	-0.011	-0.010	21.618	0.003	0.003	0.000	0.000	0.000	0.000
230	A	262	GLN	0	0.026	0.009	21.478	0.018	0.018	0.000	0.000	0.000	0.000
231	A	263	LEU	0	-0.006	0.015	17.026	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	264	THR	0	-0.038	-0.039	20.880	0.012	0.012	0.000	0.000	0.000	0.000
233	A	265	ARG	1	0.790	0.899	15.579	0.046	0.046	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.858	-0.923	20.584	0.061	0.061	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.011	0.006	14.715	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	268	TYR	0	0.043	0.005	19.073	0.016	0.016	0.000	0.000	0.000	0.000
237	A	269	THR	0	0.032	0.048	16.687	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	270	ASN	0	-0.007	-0.003	19.665	0.000	0.000	0.000	0.000	0.000	0.000
239	A	271	PRO	0	0.058	0.031	20.482	0.001	0.001	0.000	0.000	0.000	0.000
240	A	272	VAL	0	0.031	0.026	21.799	0.009	0.009	0.000	0.000	0.000	0.000
241	A	273	LEU	0	0.003	-0.012	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	274	GLU	-1	-0.843	-0.922	18.695	0.166	0.166	0.000	0.000	0.000	0.000
243	A	275	ASN	0	-0.059	-0.036	19.154	0.038	0.038	0.000	0.000	0.000	0.000
244	A	276	PHE	0	-0.032	0.000	21.817	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	277	ASP	-1	-0.875	-0.945	25.299	0.183	0.183	0.000	0.000	0.000	0.000
246	A	278	GLY	0	-0.058	-0.015	26.326	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	279	SER	0	-0.051	-0.046	27.629	0.000	0.000	0.000	0.000	0.000	0.000
248	A	280	PHE	0	-0.006	0.007	29.508	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	281	ARG	1	0.943	0.952	32.317	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	282	GLY	0	0.000	0.000	34.354	0.000	0.000	0.000	0.000	0.000	0.000
251	A	283	MET	0	-0.051	-0.012	31.806	0.000	0.000	0.000	0.000	0.000	0.000
252	A	284	ALA	0	0.029	0.018	29.843	0.002	0.002	0.000	0.000	0.000	0.000
253	A	285	GLN	0	0.023	0.005	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	286	ARG	1	0.862	0.920	32.987	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	287	ILE	0	-0.017	-0.004	27.128	0.002	0.002	0.000	0.000	0.000	0.000
256	A	288	GLU	-1	-0.782	-0.884	26.853	0.032	0.032	0.000	0.000	0.000	0.000
257	A	289	GLN	0	-0.040	-0.020	29.781	0.004	0.004	0.000	0.000	0.000	0.000
258	A	290	ASN	0	-0.041	0.006	30.018	0.006	0.006	0.000	0.000	0.000	0.000
259	A	291	ILE	0	-0.014	0.004	25.366	0.007	0.007	0.000	0.000	0.000	0.000
260	A	292	ARG	1	0.820	0.885	27.497	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	293	GLN	0	0.006	0.008	29.466	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	294	PRO	0	0.035	0.030	30.211	0.004	0.004	0.000	0.000	0.000	0.000
263	A	295	HIS	1	0.800	0.898	27.454	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	296	LEU	0	-0.011	0.002	30.347	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	297	MET	0	-0.033	-0.014	25.362	0.001	0.001	0.000	0.000	0.000	0.000
266	A	298	ASP	-1	-0.814	-0.894	28.136	0.059	0.059	0.000	0.000	0.000	0.000
267	A	299	ILE	0	-0.060	-0.015	26.173	0.005	0.005	0.000	0.000	0.000	0.000
268	A	300	LEU	0	0.008	0.005	24.611	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	301	ASN	0	0.032	0.016	27.158	0.002	0.002	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.022	-0.027	29.232	0.007	0.007	0.000	0.000	0.000	0.000
271	A	303	ILE	0	0.006	-0.001	25.661	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.009	0.025	30.256	0.005	0.005	0.000	0.000	0.000	0.000
273	A	305	ILE	0	-0.039	-0.026	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	306	TYR	0	0.005	-0.001	32.567	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	307	THR	0	0.006	0.001	34.819	0.008	0.008	0.000	0.000	0.000	0.000
276	A	308	ASP	-1	-0.863	-0.928	36.136	0.080	0.080	0.000	0.000	0.000	0.000
277	A	309	VAL	0	0.016	-0.008	37.760	0.007	0.007	0.000	0.000	0.000	0.000
278	A	310	HIS	0	0.030	0.015	39.166	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	311	ARG	1	0.870	0.942	39.525	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	312	GLY	0	0.045	0.032	40.428	0.002	0.002	0.000	0.000	0.000	0.000
281	A	313	PHE	0	0.002	-0.001	35.195	0.005	0.005	0.000	0.000	0.000	0.000
282	A	314	ASN	0	0.030	0.007	34.947	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	315	TYR	0	-0.048	-0.037	32.554	0.007	0.007	0.000	0.000	0.000	0.000
284	A	316	TRP	0	0.044	0.030	25.811	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	317	SER	0	-0.034	-0.038	32.220	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	GLY	0	0.022	-0.008	34.292	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	319	HIS	0	-0.074	-0.043	30.072	0.007	0.007	0.000	0.000	0.000	0.000
288	A	320	GLN	0	-0.003	0.006	33.715	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	321	ILE	0	-0.006	0.011	29.063	0.005	0.005	0.000	0.000	0.000	0.000
290	A	322	THR	0	0.019	0.006	31.923	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	323	ALA	0	0.019	0.013	30.597	0.007	0.007	0.000	0.000	0.000	0.000
292	A	324	SER	0	0.007	0.001	31.092	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	325	PRO	0	-0.022	0.000	31.601	0.000	0.000	0.000	0.000	0.000	0.000
294	A	326	VAL	0	0.077	0.035	28.784	0.004	0.004	0.000	0.000	0.000	0.000
295	A	327	GLY	0	-0.012	0.007	29.787	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	328	PHE	0	-0.051	-0.022	28.252	0.001	0.001	0.000	0.000	0.000	0.000
297	A	329	SER	0	-0.065	-0.011	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	330	GLY	0	0.004	-0.011	36.125	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	331	PRO	0	-0.009	-0.012	36.955	0.003	0.003	0.000	0.000	0.000	0.000
300	A	332	GLU	-1	-0.858	-0.915	34.436	0.074	0.074	0.000	0.000	0.000	0.000
301	A	333	PHE	0	-0.042	-0.006	33.210	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	334	ALA	0	0.042	-0.006	35.636	0.005	0.005	0.000	0.000	0.000	0.000
303	A	335	PHE	0	-0.076	-0.025	32.368	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	336	PRO	0	0.023	-0.002	36.371	0.002	0.002	0.000	0.000	0.000	0.000
305	A	337	LEU	0	-0.011	-0.002	36.553	0.003	0.003	0.000	0.000	0.000	0.000
306	A	338	PHE	0	-0.017	-0.005	32.608	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	339	GLY	0	0.013	0.007	35.426	0.005	0.005	0.000	0.000	0.000	0.000
308	A	340	ASN	0	-0.005	-0.014	36.682	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.030	0.002	38.031	0.005	0.005	0.000	0.000	0.000	0.000
310	A	342	GLY	0	-0.009	0.006	38.666	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	343	ASN	0	0.023	-0.008	40.032	0.002	0.002	0.000	0.000	0.000	0.000
312	A	344	ALA	0	-0.045	-0.003	39.107	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	345	ALA	0	-0.009	0.002	37.104	0.002	0.002	0.000	0.000	0.000	0.000
314	A	346	PRO	0	-0.007	0.003	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	347	PRO	0	-0.001	-0.010	36.214	0.006	0.006	0.000	0.000	0.000	0.000
316	A	348	VAL	0	-0.007	0.009	30.285	0.001	0.001	0.000	0.000	0.000	0.000
317	A	349	LEU	0	0.006	0.005	32.184	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	350	VAL	0	-0.015	0.002	25.828	0.007	0.007	0.000	0.000	0.000	0.000
319	A	351	SER	0	0.024	0.003	28.479	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	352	LEU	0	-0.054	-0.005	24.176	0.011	0.011	0.000	0.000	0.000	0.000
321	A	353	THR	0	0.029	0.012	24.003	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	354	GLY	0	0.035	0.017	22.180	0.015	0.015	0.000	0.000	0.000	0.000
323	A	355	LEU	0	-0.051	-0.041	18.098	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	356	GLY	0	0.029	0.012	20.465	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	357	ILE	0	-0.014	0.001	19.422	0.021	0.021	0.000	0.000	0.000	0.000
326	A	358	PHE	0	0.030	0.013	12.288	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	359	ARG	1	0.826	0.898	12.563	-0.613	-0.613	0.000	0.000	0.000	0.000
328	A	360	THR	0	0.014	-0.004	15.955	-0.040	-0.040	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.024	0.006	16.066	0.021	0.021	0.000	0.000	0.000	0.000
330	A	362	SER	0	-0.007	-0.019	18.771	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	363	SER	0	-0.005	-0.004	21.410	0.032	0.032	0.000	0.000	0.000	0.000
332	A	364	PRO	0	-0.027	-0.009	22.979	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	365	LEU	0	-0.005	0.005	26.006	0.004	0.004	0.000	0.000	0.000	0.000
334	A	366	TYR	0	0.005	-0.028	24.891	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	367	ARG	1	0.800	0.901	30.688	-0.100	-0.100	0.000	0.000	0.000	0.000
336	A	368	ARG	1	0.912	0.942	31.978	-0.119	-0.119	0.000	0.000	0.000	0.000
337	A	369	ILE	0	-0.030	-0.027	35.527	0.000	0.000	0.000	0.000	0.000	0.000
338	A	370	ILE	0	0.013	0.010	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	371	LEU	0	-0.008	-0.026	41.682	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.078	0.055	44.062	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	373	SER	0	-0.096	-0.046	44.433	0.002	0.002	0.000	0.000	0.000	0.000
342	A	374	GLY	0	0.056	0.058	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	375	PRO	0	0.007	-0.019	46.808	0.003	0.003	0.000	0.000	0.000	0.000
344	A	376	ASN	0	0.038	0.009	46.414	0.001	0.001	0.000	0.000	0.000	0.000
345	A	377	ASN	0	-0.036	-0.010	42.979	0.007	0.007	0.000	0.000	0.000	0.000
346	A	378	GLN	0	0.012	0.003	40.260	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	379	GLU	-1	-0.820	-0.904	35.998	0.097	0.097	0.000	0.000	0.000	0.000
348	A	380	LEU	0	-0.044	-0.019	34.499	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	381	PHE	0	0.030	0.034	30.476	0.007	0.007	0.000	0.000	0.000	0.000
350	A	382	VAL	0	0.006	-0.001	30.304	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	383	LEU	0	0.034	0.031	24.350	0.010	0.010	0.000	0.000	0.000	0.000
352	A	384	ASP	-1	-0.843	-0.924	28.265	0.176	0.176	0.000	0.000	0.000	0.000
353	A	385	GLY	0	0.055	0.021	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	386	THR	0	-0.009	-0.014	21.897	0.006	0.006	0.000	0.000	0.000	0.000
355	A	387	GLU	-1	-0.858	-0.893	19.679	0.316	0.316	0.000	0.000	0.000	0.000
356	A	388	PHE	0	0.027	0.006	20.435	0.019	0.019	0.000	0.000	0.000	0.000
357	A	389	SER	0	-0.002	-0.012	17.035	0.006	0.006	0.000	0.000	0.000	0.000
358	A	390	PHE	0	-0.005	-0.008	18.575	0.002	0.002	0.000	0.000	0.000	0.000
359	A	391	ALA	0	0.012	0.017	16.376	0.023	0.023	0.000	0.000	0.000	0.000
360	A	392	SER	0	-0.028	-0.019	16.844	-0.043	-0.043	0.000	0.000	0.000	0.000
361	A	393	LEU	0	0.035	0.025	15.841	0.041	0.041	0.000	0.000	0.000	0.000
362	A	394	THR	0	0.027	0.016	17.759	0.014	0.014	0.000	0.000	0.000	0.000
363	A	395	THR	0	0.021	0.004	19.669	0.014	0.014	0.000	0.000	0.000	0.000
364	A	396	ASN	0	0.007	-0.003	17.548	0.038	0.038	0.000	0.000	0.000	0.000
365	A	397	LEU	0	-0.005	-0.001	19.825	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	398	PRO	0	-0.013	-0.003	21.014	0.023	0.023	0.000	0.000	0.000	0.000
367	A	399	SER	0	-0.031	-0.019	20.710	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	400	THR	0	0.002	-0.002	22.595	-0.021	-0.021	0.000	0.000	0.000	0.000
369	A	401	ILE	0	-0.007	-0.012	24.074	0.010	0.010	0.000	0.000	0.000	0.000
370	A	402	TYR	0	0.009	0.011	26.019	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	403	ARG	1	0.866	0.929	27.650	-0.146	-0.146	0.000	0.000	0.000	0.000
372	A	404	GLN	0	-0.044	-0.012	26.543	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	405	ARG	1	0.938	0.961	20.160	-0.305	-0.305	0.000	0.000	0.000	0.000
374	A	406	GLY	0	0.043	0.002	21.037	-0.024	-0.024	0.000	0.000	0.000	0.000
375	A	407	THR	0	-0.029	-0.018	18.601	0.012	0.012	0.000	0.000	0.000	0.000
376	A	408	VAL	0	0.011	0.026	17.314	0.046	0.046	0.000	0.000	0.000	0.000
377	A	409	ASP	-1	-0.707	-0.842	12.835	0.617	0.617	0.000	0.000	0.000	0.000
378	A	410	SER	0	0.025	0.016	14.088	0.009	0.009	0.000	0.000	0.000	0.000
379	A	411	LEU	0	-0.026	-0.026	9.235	-0.041	-0.041	0.000	0.000	0.000	0.000
380	A	412	ASP	-1	-0.883	-0.923	9.241	0.975	0.975	0.000	0.000	0.000	0.000
381	A	413	VAL	0	-0.082	-0.050	10.176	-0.051	-0.051	0.000	0.000	0.000	0.000
382	A	414	ILE	0	-0.116	-0.054	10.994	-0.126	-0.126	0.000	0.000	0.000	0.000
383	A	415	PRO	0	0.067	0.044	6.078	0.100	0.100	0.000	0.000	0.000	0.000
384	A	416	PRO	0	-0.046	-0.029	5.582	-0.111	-0.111	0.000	0.000	0.000	0.000
385	A	417	GLN	0	-0.020	0.000	6.484	-0.255	-0.255	0.000	0.000	0.000	0.000
386	A	418	ASP	-1	-0.868	-0.921	7.232	0.829	0.829	0.000	0.000	0.000	0.000
387	A	419	ASN	0	-0.031	-0.017	2.486	-2.836	-2.380	4.554	-1.357	-3.653	0.001
388	A	420	SER	0	-0.018	-0.021	4.345	0.414	0.552	-0.001	-0.024	-0.113	0.000
389	A	421	VAL	0	-0.018	0.000	6.903	-0.380	-0.380	0.000	0.000	0.000	0.000
390	A	422	PRO	0	0.005	0.004	8.603	0.212	0.212	0.000	0.000	0.000	0.000
391	A	423	PRO	0	0.123	0.049	8.134	-0.104	-0.104	0.000	0.000	0.000	0.000
392	A	424	ARG	1	0.843	0.922	9.992	-0.435	-0.435	0.000	0.000	0.000	0.000
393	A	425	ALA	0	-0.018	-0.020	12.365	-0.084	-0.084	0.000	0.000	0.000	0.000
394	A	426	GLY	0	0.048	0.027	9.223	-0.081	-0.081	0.000	0.000	0.000	0.000
395	A	427	PHE	0	-0.040	-0.014	9.430	-0.034	-0.034	0.000	0.000	0.000	0.000
396	A	428	SER	0	0.079	0.038	10.299	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	429	HIS	0	-0.019	-0.012	12.207	-0.077	-0.077	0.000	0.000	0.000	0.000
398	A	430	ARG	1	0.885	0.951	15.370	-0.079	-0.079	0.000	0.000	0.000	0.000
399	A	431	LEU	0	-0.025	-0.017	18.139	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	432	SER	0	-0.082	-0.054	20.748	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	433	HIS	0	0.011	0.000	23.905	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	434	VAL	0	0.028	0.022	24.860	0.008	0.008	0.000	0.000	0.000	0.000
403	A	435	THR	0	0.052	0.033	26.873	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	436	MET	0	0.004	-0.018	29.231	0.009	0.009	0.000	0.000	0.000	0.000
405	A	437	LEU	0	-0.021	0.029	29.652	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	438	SER	0	0.028	-0.008	31.993	0.006	0.006	0.000	0.000	0.000	0.000
407	A	439	GLN	0	0.088	0.067	35.045	0.001	0.001	0.000	0.000	0.000	0.000
408	A	440	ALA	0	0.003	0.001	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	441	ALA	0	0.043	0.014	39.469	0.002	0.002	0.000	0.000	0.000	0.000
410	A	442	GLY	0	0.014	0.000	43.035	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	443	ALA	0	-0.048	-0.005	39.216	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	VAL	0	0.003	-0.008	41.223	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	TYR	0	0.010	0.011	35.449	0.002	0.002	0.000	0.000	0.000	0.000
414	A	446	THR	0	-0.047	-0.029	36.038	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	447	LEU	0	-0.034	-0.014	30.543	0.006	0.006	0.000	0.000	0.000	0.000
416	A	448	ARG	1	0.835	0.917	32.270	-0.099	-0.099	0.000	0.000	0.000	0.000
417	A	449	ALA	0	0.015	0.000	27.748	0.010	0.010	0.000	0.000	0.000	0.000
418	A	450	PRO	0	0.006	0.013	26.214	-0.009	-0.009	0.000	0.000	0.000	0.000
419	A	451	THR	0	0.018	0.014	23.761	0.016	0.016	0.000	0.000	0.000	0.000
420	A	452	PHE	0	-0.023	-0.009	21.151	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	453	SER	0	-0.004	-0.003	21.842	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	454	TRP	0	-0.015	-0.005	16.998	0.016	0.016	0.000	0.000	0.000	0.000
423	A	455	GLN	0	0.056	0.021	19.234	-0.036	-0.036	0.000	0.000	0.000	0.000
424	A	456	HIS	0	0.090	0.057	13.814	0.046	0.046	0.000	0.000	0.000	0.000
425	A	457	ARG	1	0.891	0.950	13.161	-0.252	-0.252	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.033	-0.030	17.375	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	459	ALA	0	-0.004	0.020	19.383	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	460	GLU	-1	-0.877	-0.962	22.245	0.097	0.097	0.000	0.000	0.000	0.000
429	A	461	PHE	0	0.007	0.000	23.003	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	462	ASN	0	0.030	0.014	25.979	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	463	ASN	0	-0.025	-0.009	27.390	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	464	ILE	0	0.020	-0.003	26.750	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	465	ILE	0	-0.004	0.002	29.280	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	466	PRO	0	0.038	0.028	28.254	0.002	0.002	0.000	0.000	0.000	0.000
435	A	467	SER	0	0.014	-0.006	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	468	SER	0	-0.028	-0.024	30.955	0.001	0.001	0.000	0.000	0.000	0.000
437	A	469	GLN	0	0.047	0.023	25.978	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	470	ILE	0	-0.043	-0.001	29.008	0.004	0.004	0.000	0.000	0.000	0.000
439	A	471	THR	0	0.028	0.013	28.026	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	472	GLN	0	-0.041	-0.016	25.859	0.001	0.001	0.000	0.000	0.000	0.000
441	A	473	ILE	0	0.004	-0.005	27.412	0.006	0.006	0.000	0.000	0.000	0.000
442	A	474	PRO	0	0.063	0.015	25.909	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	475	LEU	0	0.015	-0.003	29.224	0.006	0.006	0.000	0.000	0.000	0.000
444	A	476	THR	0	0.070	0.049	27.925	0.002	0.002	0.000	0.000	0.000	0.000
445	A	477	LYS	1	0.773	0.892	25.662	-0.023	-0.023	0.000	0.000	0.000	0.000
446	A	478	SER	0	-0.028	-0.022	30.093	0.001	0.001	0.000	0.000	0.000	0.000
447	A	479	THR	0	-0.026	-0.048	33.773	0.002	0.002	0.000	0.000	0.000	0.000
448	A	480	ASN	0	0.000	-0.012	35.821	0.004	0.004	0.000	0.000	0.000	0.000
449	A	481	LEU	0	0.016	0.001	36.250	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	482	GLY	0	0.006	0.023	39.503	0.002	0.002	0.000	0.000	0.000	0.000
451	A	483	SER	0	-0.006	-0.023	42.664	0.000	0.000	0.000	0.000	0.000	0.000
452	A	484	GLY	0	0.057	0.027	44.053	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	485	THR	0	-0.075	-0.037	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	486	SER	0	-0.052	-0.023	38.478	0.003	0.003	0.000	0.000	0.000	0.000
455	A	487	VAL	0	0.005	0.007	31.789	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	488	VAL	0	-0.040	-0.022	33.608	0.003	0.003	0.000	0.000	0.000	0.000
457	A	489	LYS	1	1.009	0.992	28.121	0.013	0.013	0.000	0.000	0.000	0.000
458	A	490	GLY	0	0.000	0.005	27.941	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	491	PRO	0	-0.061	-0.032	28.128	0.000	0.000	0.000	0.000	0.000	0.000
460	A	492	GLY	0	0.037	0.017	24.693	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	493	PHE	0	0.019	0.005	23.169	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	494	THR	0	-0.032	-0.028	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	495	GLY	0	0.079	0.047	21.706	0.004	0.004	0.000	0.000	0.000	0.000
464	A	496	GLY	0	-0.016	-0.012	22.614	0.010	0.010	0.000	0.000	0.000	0.000
465	A	497	ASP	-1	-0.852	-0.907	24.948	-0.010	-0.010	0.000	0.000	0.000	0.000
466	A	498	ILE	0	-0.049	-0.022	28.529	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	499	LEU	0	0.010	0.008	31.766	0.003	0.003	0.000	0.000	0.000	0.000
468	A	500	ARG	1	0.947	0.971	35.283	0.005	0.005	0.000	0.000	0.000	0.000
469	A	501	ARG	1	0.821	0.906	38.435	0.004	0.004	0.000	0.000	0.000	0.000
470	A	502	THR	0	0.032	0.009	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	503	SER	0	0.038	0.008	45.134	0.000	0.000	0.000	0.000	0.000	0.000
472	A	504	PRO	0	0.004	0.026	46.705	0.000	0.000	0.000	0.000	0.000	0.000
473	A	505	GLY	0	0.030	0.009	47.228	0.002	0.002	0.000	0.000	0.000	0.000
474	A	506	GLN	0	-0.021	-0.019	43.223	0.000	0.000	0.000	0.000	0.000	0.000
475	A	507	ILE	0	-0.018	0.006	38.479	0.001	0.001	0.000	0.000	0.000	0.000
476	A	508	SER	0	0.002	-0.005	36.435	0.001	0.001	0.000	0.000	0.000	0.000
477	A	509	THR	0	0.000	0.005	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	510	LEU	0	0.031	0.009	33.466	0.003	0.003	0.000	0.000	0.000	0.000
479	A	511	ARG	1	0.959	1.005	34.918	-0.028	-0.028	0.000	0.000	0.000	0.000
480	A	512	VAL	0	-0.011	-0.009	33.854	0.000	0.000	0.000	0.000	0.000	0.000
481	A	513	ASN	0	0.009	-0.002	32.178	0.001	0.001	0.000	0.000	0.000	0.000
482	A	514	ILE	0	-0.030	-0.007	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	515	THR	0	-0.032	-0.016	30.336	0.000	0.000	0.000	0.000	0.000	0.000
484	A	516	ALA	0	0.001	0.018	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	517	PRO	0	0.048	0.011	35.240	0.002	0.002	0.000	0.000	0.000	0.000
486	A	518	LEU	0	0.032	0.010	38.816	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	519	SER	0	-0.010	-0.010	41.193	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	520	GLN	0	-0.051	-0.026	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	521	ARG	1	0.889	0.960	40.492	0.016	0.016	0.000	0.000	0.000	0.000
490	A	522	TYR	0	0.015	-0.010	34.459	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	523	ARG	1	0.900	0.955	38.286	0.030	0.030	0.000	0.000	0.000	0.000
492	A	524	VAL	0	0.001	0.010	37.006	0.000	0.000	0.000	0.000	0.000	0.000
493	A	525	ARG	1	0.840	0.900	31.645	0.047	0.047	0.000	0.000	0.000	0.000
494	A	526	ILE	0	0.006	0.006	35.586	0.002	0.002	0.000	0.000	0.000	0.000
495	A	527	ARG	1	0.925	0.964	26.509	0.062	0.062	0.000	0.000	0.000	0.000
496	A	528	TYR	0	-0.080	-0.084	33.907	0.003	0.003	0.000	0.000	0.000	0.000
497	A	529	ALA	0	0.061	0.037	35.749	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	530	SER	0	0.004	-0.037	37.586	0.005	0.005	0.000	0.000	0.000	0.000
499	A	531	THR	0	0.027	0.035	41.270	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	532	THR	0	-0.023	-0.021	43.853	0.001	0.001	0.000	0.000	0.000	0.000
501	A	533	ASN	0	-0.009	0.013	45.120	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	534	LEU	0	0.001	0.017	43.244	0.002	0.002	0.000	0.000	0.000	0.000
503	A	535	GLN	0	0.050	0.045	46.793	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	536	PHE	0	0.010	0.009	40.391	0.002	0.002	0.000	0.000	0.000	0.000
505	A	537	HIS	0	-0.062	-0.065	44.540	0.000	0.000	0.000	0.000	0.000	0.000
506	A	538	THR	0	0.034	0.006	41.364	0.001	0.001	0.000	0.000	0.000	0.000
507	A	539	SER	0	-0.005	-0.005	43.652	0.000	0.000	0.000	0.000	0.000	0.000
508	A	540	ILE	0	0.015	0.014	41.661	0.001	0.001	0.000	0.000	0.000	0.000
509	A	541	ASP	-1	-0.856	-0.939	43.858	0.010	0.010	0.000	0.000	0.000	0.000
510	A	542	GLY	0	-0.005	0.000	45.660	0.000	0.000	0.000	0.000	0.000	0.000
511	A	543	ARG	1	0.896	0.952	45.200	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	544	PRO	0	0.032	0.014	47.551	0.000	0.000	0.000	0.000	0.000	0.000
513	A	545	ILE	0	-0.071	-0.028	44.391	0.000	0.000	0.000	0.000	0.000	0.000
514	A	546	ASN	0	-0.016	-0.005	43.785	0.000	0.000	0.000	0.000	0.000	0.000
515	A	547	GLN	0	0.028	0.002	46.330	0.001	0.001	0.000	0.000	0.000	0.000
516	A	548	GLY	0	-0.004	0.007	46.588	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	549	ASN	0	0.006	-0.001	46.892	0.002	0.002	0.000	0.000	0.000	0.000
518	A	550	PHE	0	-0.016	0.008	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	551	SER	0	0.028	0.006	43.977	0.001	0.001	0.000	0.000	0.000	0.000
520	A	552	ALA	0	0.003	0.031	42.976	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	553	THR	0	-0.109	-0.068	38.245	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	554	MET	0	-0.007	-0.007	38.643	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	555	SER	0	0.055	0.038	41.379	0.003	0.003	0.000	0.000	0.000	0.000
524	A	556	SER	0	0.005	-0.026	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	557	GLY	0	0.016	0.020	42.494	0.000	0.000	0.000	0.000	0.000	0.000
526	A	558	SER	0	-0.023	0.002	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	559	ASN	0	-0.010	-0.005	34.351	0.003	0.003	0.000	0.000	0.000	0.000
528	A	560	LEU	0	-0.004	-0.013	32.806	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	561	GLN	0	0.018	0.018	31.016	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	562	SER	0	-0.007	-0.023	28.601	0.005	0.005	0.000	0.000	0.000	0.000
531	A	563	GLY	0	-0.004	-0.004	30.628	0.003	0.003	0.000	0.000	0.000	0.000
532	A	564	SER	0	-0.025	-0.003	34.143	0.003	0.003	0.000	0.000	0.000	0.000
533	A	565	PHE	0	-0.022	-0.003	32.283	0.005	0.005	0.000	0.000	0.000	0.000
534	A	566	ARG	1	0.946	0.990	34.431	0.043	0.043	0.000	0.000	0.000	0.000
535	A	567	THR	0	0.029	0.014	31.809	0.003	0.003	0.000	0.000	0.000	0.000
536	A	568	VAL	0	-0.031	-0.001	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	569	GLY	0	0.018	0.013	38.311	0.002	0.002	0.000	0.000	0.000	0.000
538	A	570	PHE	0	0.003	0.019	39.604	0.000	0.000	0.000	0.000	0.000	0.000
539	A	571	THR	0	0.021	-0.017	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	572	THR	0	-0.002	-0.003	44.719	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	573	PRO	0	-0.018	0.006	43.099	0.001	0.001	0.000	0.000	0.000	0.000
542	A	574	PHE	0	-0.001	-0.016	39.141	0.001	0.001	0.000	0.000	0.000	0.000
543	A	575	ASN	0	0.032	0.035	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	576	PHE	0	0.019	0.019	37.573	0.000	0.000	0.000	0.000	0.000	0.000
545	A	577	SER	0	0.003	-0.014	42.151	0.000	0.000	0.000	0.000	0.000	0.000
546	A	578	ASN	0	0.015	0.006	42.316	0.001	0.001	0.000	0.000	0.000	0.000
547	A	579	GLY	0	0.056	0.034	38.436	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	580	SER	0	-0.016	-0.005	37.169	0.002	0.002	0.000	0.000	0.000	0.000
549	A	581	SER	0	-0.020	-0.004	38.140	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	582	VAL	0	0.000	0.004	38.579	0.002	0.002	0.000	0.000	0.000	0.000
551	A	583	PHE	0	0.024	0.005	38.072	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	584	THR	0	0.005	0.000	39.554	0.002	0.002	0.000	0.000	0.000	0.000
553	A	585	LEU	0	-0.002	0.013	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	586	SER	0	-0.022	-0.031	41.639	0.002	0.002	0.000	0.000	0.000	0.000
555	A	587	ALA	0	0.040	0.036	43.506	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	588	HIS	0	0.000	-0.006	45.419	0.002	0.002	0.000	0.000	0.000	0.000
557	A	589	VAL	0	-0.004	-0.006	48.752	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	590	PHE	0	0.053	0.023	45.827	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	591	ASN	0	0.004	0.009	50.785	0.000	0.000	0.000	0.000	0.000	0.000
560	A	592	SER	0	0.026	-0.008	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	593	GLY	0	-0.022	-0.001	48.482	0.000	0.000	0.000	0.000	0.000	0.000
562	A	594	ASN	0	-0.020	0.002	45.887	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	595	GLU	-1	-0.900	-0.945	40.685	-0.018	-0.018	0.000	0.000	0.000	0.000
564	A	596	VAL	0	-0.003	0.008	40.285	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	597	TYR	0	-0.004	-0.021	35.338	0.003	0.003	0.000	0.000	0.000	0.000
566	A	598	ILE	0	-0.001	-0.012	35.241	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	599	ASP	-1	-0.884	-0.938	29.036	-0.037	-0.037	0.000	0.000	0.000	0.000
568	A	600	ARG	1	0.911	0.967	26.006	0.061	0.061	0.000	0.000	0.000	0.000
569	A	601	ILE	0	-0.001	0.016	31.834	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	602	GLU	-1	-0.800	-0.899	30.685	-0.049	-0.049	0.000	0.000	0.000	0.000
571	A	603	PHE	0	-0.007	-0.003	32.384	0.001	0.001	0.000	0.000	0.000	0.000
572	A	604	VAL	0	-0.006	-0.012	33.091	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	605	PRO	0	0.040	0.020	33.563	0.002	0.002	0.000	0.000	0.000	0.000
574	A	606	ALA	0	-0.006	-0.011	36.632	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	607	GLU	-1	-0.867	-0.950	37.580	-0.028	-0.028	0.000	0.000	0.000	0.000
576	A	608	VAL	0	-0.042	0.000	34.335	-0.004	-0.004	0.000	0.000	0.000	0.000
577	A	609	THR	0	-0.033	-0.014	37.363	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:TYR)