FMO DATABASE

FMODB ID: 2LKJR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-12607579.356032
FMO2-HF: Nuclear repulsion	12384705.258023
FMO2-HF: Total energy	-222874.098009
FMO2-MP2: Total energy	-223538.85247

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.
-12.08	-2.872	4.637	-5.444	-8.4	-0.023

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 : -0.062 / q_NPA : -0.032

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	0.051	0.018	3.775	-2.374	-0.168	-0.027	-1.092	-1.087	0.005
4	A	36	ILE	0	-0.013	0.000	6.365	0.274	0.274	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.826	-0.890	2.229	-7.964	-4.249	2.701	-2.891	-3.525	-0.027
6	A	38	ILE	0	0.002	0.017	3.003	-0.007	0.943	0.156	-0.179	-0.926	0.000
7	A	39	SER	0	0.024	-0.004	4.852	0.477	0.514	-0.001	-0.002	-0.034	0.000
8	A	40	LEU	0	-0.027	0.002	7.405	0.262	0.262	0.000	0.000	0.000	0.000
9	A	41	SER	0	-0.012	-0.005	6.671	0.222	0.222	0.000	0.000	0.000	0.000
10	A	42	LEU	0	0.017	0.019	8.615	0.106	0.106	0.000	0.000	0.000	0.000
11	A	43	THR	0	-0.018	-0.035	10.622	0.086	0.086	0.000	0.000	0.000	0.000
12	A	44	GLN	0	0.022	0.019	10.015	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	45	PHE	0	0.046	0.048	12.672	0.033	0.033	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.023	-0.008	14.382	0.021	0.021	0.000	0.000	0.000	0.000
15	A	47	LEU	0	-0.045	-0.023	16.245	0.017	0.017	0.000	0.000	0.000	0.000
16	A	48	SER	0	-0.084	-0.053	16.536	0.022	0.022	0.000	0.000	0.000	0.000
17	A	49	GLU	-1	-0.882	-0.934	17.459	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	50	PHE	0	-0.008	-0.006	19.679	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	51	VAL	0	0.001	-0.033	21.533	0.007	0.007	0.000	0.000	0.000	0.000
20	A	52	PRO	0	-0.042	-0.010	23.382	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	53	GLY	0	0.043	0.012	24.542	0.008	0.008	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.047	0.037	23.005	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	55	GLY	0	0.022	0.017	19.857	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	56	PHE	0	0.010	0.003	18.511	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	57	VAL	0	0.035	0.014	17.959	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	58	LEU	0	0.042	0.011	17.202	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	59	GLY	0	0.066	0.045	14.805	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	60	LEU	0	-0.076	-0.047	13.324	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	61	VAL	0	-0.047	-0.021	13.280	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	62	ASP	-1	-0.898	-0.941	10.815	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	63	ILE	0	-0.079	-0.026	7.964	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	64	ILE	0	-0.066	-0.034	7.731	-0.217	-0.217	0.000	0.000	0.000	0.000
33	A	65	TRP	0	0.014	-0.024	9.877	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	66	GLY	0	0.022	0.038	11.798	0.033	0.033	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.065	-0.026	7.892	0.001	0.001	0.000	0.000	0.000	0.000
36	A	68	PHE	0	-0.002	-0.005	11.082	0.062	0.062	0.000	0.000	0.000	0.000
37	A	69	GLY	0	0.040	0.024	12.427	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	70	PRO	0	-0.028	-0.020	12.210	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	71	SER	0	0.003	0.003	8.828	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	72	GLN	0	0.032	0.032	6.901	-0.263	-0.263	0.000	0.000	0.000	0.000
41	A	73	TRP	0	0.051	0.009	8.464	-0.087	-0.087	0.000	0.000	0.000	0.000
42	A	74	ASP	-1	-0.835	-0.910	11.639	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	75	ALA	0	0.019	0.002	7.347	0.067	0.067	0.000	0.000	0.000	0.000
44	A	76	PHE	0	-0.019	-0.033	7.117	0.034	0.034	0.000	0.000	0.000	0.000
45	A	77	LEU	0	-0.025	-0.005	10.859	0.092	0.092	0.000	0.000	0.000	0.000
46	A	78	VAL	0	0.043	0.019	11.830	0.058	0.058	0.000	0.000	0.000	0.000
47	A	79	GLN	0	-0.046	-0.028	8.771	0.007	0.007	0.000	0.000	0.000	0.000
48	A	80	ILE	0	0.003	0.002	12.131	0.041	0.041	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.762	-0.841	15.569	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.053	-0.032	15.324	0.020	0.020	0.000	0.000	0.000	0.000
51	A	83	LEU	0	-0.005	0.030	15.059	0.025	0.025	0.000	0.000	0.000	0.000
52	A	84	ILE	0	-0.026	-0.031	17.894	0.016	0.016	0.000	0.000	0.000	0.000
53	A	85	ASN	0	-0.079	-0.032	20.228	0.007	0.007	0.000	0.000	0.000	0.000
54	A	86	GLN	0	-0.070	-0.052	20.821	0.001	0.001	0.000	0.000	0.000	0.000
55	A	87	ARG	1	0.919	0.963	16.902	0.076	0.076	0.000	0.000	0.000	0.000
56	A	88	ILE	0	-0.050	-0.044	18.722	0.010	0.010	0.000	0.000	0.000	0.000
57	A	89	GLU	-1	-0.834	-0.902	22.289	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.770	-0.898	21.830	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	91	PHE	0	-0.010	0.010	23.334	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	92	ALA	0	-0.016	-0.019	24.489	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	93	ARG	1	0.727	0.821	14.895	0.176	0.176	0.000	0.000	0.000	0.000
62	A	94	ASN	0	-0.031	-0.033	19.731	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	95	GLN	0	-0.021	-0.005	20.936	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	96	ALA	0	-0.014	-0.009	19.654	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	97	ILE	0	0.027	0.005	15.298	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	98	SER	0	0.013	0.022	17.456	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	99	ARG	1	0.931	0.957	20.016	0.139	0.139	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.012	0.008	14.710	0.005	0.005	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.820	-0.921	15.568	-0.265	-0.265	0.000	0.000	0.000	0.000
70	A	102	GLY	0	-0.040	-0.007	17.253	0.018	0.018	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.066	-0.049	18.212	0.014	0.014	0.000	0.000	0.000	0.000
72	A	104	SER	0	0.025	-0.003	14.264	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	105	ASN	0	-0.025	-0.014	16.670	0.027	0.027	0.000	0.000	0.000	0.000
74	A	106	LEU	0	0.019	0.017	19.172	0.015	0.015	0.000	0.000	0.000	0.000
75	A	107	TYR	0	-0.017	-0.038	16.736	0.018	0.018	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.014	0.007	15.403	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	109	ILE	0	-0.012	0.012	19.015	0.020	0.020	0.000	0.000	0.000	0.000
78	A	110	TYR	0	-0.047	-0.059	21.872	0.016	0.016	0.000	0.000	0.000	0.000
79	A	111	ALA	0	-0.010	-0.015	19.399	0.012	0.012	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.774	-0.837	20.697	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	113	SER	0	0.035	0.008	22.629	0.012	0.012	0.000	0.000	0.000	0.000
82	A	114	PHE	0	-0.018	-0.026	23.913	0.006	0.006	0.000	0.000	0.000	0.000
83	A	115	ARG	1	0.772	0.847	19.004	0.031	0.031	0.000	0.000	0.000	0.000
84	A	116	GLU	-1	-0.920	-0.963	24.614	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.037	-0.018	27.653	0.003	0.003	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.923	-0.989	26.515	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	119	ALA	0	-0.027	-0.004	28.382	0.003	0.003	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.845	-0.918	30.266	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	121	PRO	0	-0.016	-0.008	32.843	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	122	THR	0	-0.041	-0.036	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	123	ASN	0	-0.002	-0.004	35.353	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	124	PRO	0	-0.039	-0.028	36.213	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	125	ALA	0	0.035	0.031	36.139	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	126	LEU	0	0.055	0.037	30.746	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	127	ARG	1	0.813	0.898	32.532	0.034	0.034	0.000	0.000	0.000	0.000
96	A	128	GLU	-1	-0.893	-0.939	34.753	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	129	GLU	-1	-0.820	-0.896	29.755	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	130	MET	0	0.004	0.032	26.624	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	131	ARG	1	0.758	0.883	30.263	0.041	0.041	0.000	0.000	0.000	0.000
100	A	132	ILE	0	-0.005	0.002	31.281	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	133	GLN	0	0.008	-0.019	26.666	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	134	PHE	0	-0.023	-0.016	27.500	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	135	ASN	0	-0.052	-0.038	28.213	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	136	ASP	-1	-0.847	-0.899	27.543	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	137	MET	0	-0.035	0.003	21.198	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	138	ASN	0	0.008	-0.005	25.218	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	139	SER	0	-0.005	-0.009	27.339	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	140	ALA	0	0.035	0.034	24.196	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	141	LEU	0	-0.008	-0.012	20.708	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.075	-0.047	24.358	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	143	THR	0	-0.057	-0.041	26.949	0.007	0.007	0.000	0.000	0.000	0.000
112	A	144	ALA	0	-0.012	-0.009	21.889	0.001	0.001	0.000	0.000	0.000	0.000
113	A	145	ILE	0	0.032	0.024	22.086	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.006	0.014	23.932	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	147	LEU	0	-0.045	-0.026	24.201	0.004	0.004	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.057	-0.020	18.840	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	149	ALA	0	-0.021	-0.025	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.004	0.010	24.639	0.016	0.016	0.000	0.000	0.000	0.000
119	A	151	GLN	0	0.044	0.017	26.529	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	152	ASN	0	-0.037	-0.022	28.469	0.004	0.004	0.000	0.000	0.000	0.000
121	A	153	TYR	0	0.026	0.020	23.359	0.003	0.003	0.000	0.000	0.000	0.000
122	A	154	GLN	0	0.015	0.007	22.701	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.025	-0.018	20.769	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.029	0.014	18.596	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	157	LEU	0	0.016	0.016	17.346	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	158	LEU	0	-0.023	0.002	17.689	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	159	SER	0	0.055	0.020	12.799	0.014	0.014	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.042	0.020	13.644	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	161	TYR	0	-0.029	-0.003	15.463	0.020	0.020	0.000	0.000	0.000	0.000
130	A	162	VAL	0	-0.025	-0.027	15.525	0.020	0.020	0.000	0.000	0.000	0.000
131	A	163	GLN	0	0.046	0.019	11.606	0.050	0.050	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.030	0.032	15.180	0.020	0.020	0.000	0.000	0.000	0.000
133	A	165	ALA	0	0.003	-0.002	18.318	0.025	0.025	0.000	0.000	0.000	0.000
134	A	166	ASN	0	0.013	0.019	15.152	0.050	0.050	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.025	0.027	17.049	0.025	0.025	0.000	0.000	0.000	0.000
136	A	168	HIS	0	0.042	0.013	19.037	0.017	0.017	0.000	0.000	0.000	0.000
137	A	169	LEU	0	-0.033	-0.013	22.250	0.019	0.019	0.000	0.000	0.000	0.000
138	A	170	SER	0	0.060	0.026	20.111	0.016	0.016	0.000	0.000	0.000	0.000
139	A	171	VAL	0	0.013	0.018	22.196	0.014	0.014	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.054	-0.023	24.453	0.015	0.015	0.000	0.000	0.000	0.000
141	A	173	ARG	1	0.820	0.928	21.627	0.139	0.139	0.000	0.000	0.000	0.000
142	A	174	ASP	-1	-0.782	-0.876	23.904	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	175	VAL	0	-0.017	0.009	27.114	0.010	0.010	0.000	0.000	0.000	0.000
144	A	176	SER	0	-0.110	-0.077	30.243	0.008	0.008	0.000	0.000	0.000	0.000
145	A	177	VAL	0	-0.063	-0.017	28.987	0.004	0.004	0.000	0.000	0.000	0.000
146	A	178	PHE	0	-0.011	-0.011	26.933	0.008	0.008	0.000	0.000	0.000	0.000
147	A	179	GLY	0	0.093	0.046	32.064	0.003	0.003	0.000	0.000	0.000	0.000
148	A	180	GLN	0	-0.001	-0.008	33.940	0.002	0.002	0.000	0.000	0.000	0.000
149	A	181	ARG	1	0.937	0.970	32.223	0.048	0.048	0.000	0.000	0.000	0.000
150	A	182	TRP	0	0.054	0.036	27.728	0.001	0.001	0.000	0.000	0.000	0.000
151	A	183	GLY	0	-0.046	-0.016	35.033	0.002	0.002	0.000	0.000	0.000	0.000
152	A	184	PHE	0	-0.018	-0.005	32.685	0.001	0.001	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.799	-0.891	38.133	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.029	-0.008	39.848	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.025	0.026	40.309	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	188	THR	0	0.008	-0.011	36.984	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	189	ILE	0	0.007	0.008	34.710	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.024	-0.023	35.464	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	191	SER	0	-0.008	0.006	37.013	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	192	ARG	1	0.864	0.935	31.489	0.079	0.079	0.000	0.000	0.000	0.000
161	A	193	TYR	0	0.006	-0.017	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	194	ASN	0	-0.045	-0.040	33.001	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.790	-0.862	30.971	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	196	LEU	0	-0.041	-0.021	26.681	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	197	THR	0	-0.020	-0.021	28.810	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	198	ARG	1	0.856	0.926	31.170	0.098	0.098	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.015	-0.008	26.955	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	200	ILE	0	0.014	0.028	25.715	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	201	GLY	0	0.017	0.023	26.319	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	202	ASN	0	-0.015	-0.022	28.539	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	TYR	0	-0.009	-0.026	23.098	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	204	THR	0	-0.019	-0.027	23.862	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.789	-0.881	24.899	-0.126	-0.126	0.000	0.000	0.000	0.000
174	A	206	TYR	0	-0.020	-0.002	22.554	0.011	0.011	0.000	0.000	0.000	0.000
175	A	207	ALA	0	0.042	0.008	20.791	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.019	0.003	22.669	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	209	ARG	1	0.945	0.985	24.591	0.120	0.120	0.000	0.000	0.000	0.000
178	A	210	TRP	0	0.000	-0.014	23.501	0.011	0.011	0.000	0.000	0.000	0.000
179	A	211	TYR	0	-0.001	0.014	19.165	0.013	0.013	0.000	0.000	0.000	0.000
180	A	212	ASN	0	-0.020	-0.037	22.590	0.003	0.003	0.000	0.000	0.000	0.000
181	A	213	THR	0	0.000	0.019	25.919	0.009	0.009	0.000	0.000	0.000	0.000
182	A	214	GLY	0	-0.011	-0.004	23.366	0.009	0.009	0.000	0.000	0.000	0.000
183	A	215	LEU	0	-0.018	-0.004	22.781	0.011	0.011	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.907	-0.963	24.488	-0.089	-0.089	0.000	0.000	0.000	0.000
185	A	217	ARG	1	0.901	0.952	26.091	0.120	0.120	0.000	0.000	0.000	0.000
186	A	218	VAL	0	-0.057	-0.019	22.134	0.009	0.009	0.000	0.000	0.000	0.000
187	A	219	TRP	0	-0.038	-0.006	25.393	0.005	0.005	0.000	0.000	0.000	0.000
188	A	220	GLY	0	0.020	0.011	27.919	0.005	0.005	0.000	0.000	0.000	0.000
189	A	221	PRO	0	-0.029	-0.010	30.137	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	ASP	-1	-0.768	-0.878	30.642	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	223	SER	0	0.035	0.003	27.924	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.873	0.944	25.096	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	225	ASP	-1	-0.838	-0.914	24.617	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	226	TRP	0	-0.042	-0.032	23.126	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.008	-0.004	20.510	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	228	ARG	1	0.943	0.986	20.415	0.070	0.070	0.000	0.000	0.000	0.000
197	A	229	TYR	0	-0.014	-0.008	20.485	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	230	ASN	0	-0.005	-0.018	20.207	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	231	GLN	0	-0.010	-0.008	14.050	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	232	PHE	0	0.016	0.007	16.513	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	233	ARG	1	0.799	0.872	17.673	0.109	0.109	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.806	0.892	14.593	0.181	0.181	0.000	0.000	0.000	0.000
203	A	235	GLU	-1	-0.750	-0.870	12.211	-0.333	-0.333	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.010	-0.006	13.548	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	237	THR	0	-0.078	-0.056	16.004	0.019	0.019	0.000	0.000	0.000	0.000
206	A	238	LEU	0	0.001	-0.014	10.568	0.005	0.005	0.000	0.000	0.000	0.000
207	A	239	THR	0	-0.038	-0.012	9.702	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	240	VAL	0	-0.021	-0.005	12.305	0.017	0.017	0.000	0.000	0.000	0.000
209	A	241	LEU	0	-0.045	-0.016	15.899	0.014	0.014	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.735	-0.842	14.797	-0.318	-0.318	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.011	0.001	12.349	0.022	0.022	0.000	0.000	0.000	0.000
212	A	244	VAL	0	-0.014	-0.010	16.451	0.035	0.035	0.000	0.000	0.000	0.000
213	A	245	ALA	0	-0.030	-0.005	19.874	0.023	0.023	0.000	0.000	0.000	0.000
214	A	246	LEU	0	-0.025	-0.018	17.089	0.023	0.023	0.000	0.000	0.000	0.000
215	A	247	PHE	0	0.026	0.012	18.488	0.014	0.014	0.000	0.000	0.000	0.000
216	A	248	SER	0	-0.019	-0.033	22.427	0.012	0.012	0.000	0.000	0.000	0.000
217	A	249	ASN	0	-0.017	0.000	22.278	0.020	0.020	0.000	0.000	0.000	0.000
218	A	250	TYR	0	0.006	-0.005	18.565	0.016	0.016	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.752	-0.838	25.257	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	252	SER	0	0.047	0.005	29.027	0.004	0.004	0.000	0.000	0.000	0.000
221	A	253	ARG	1	0.868	0.941	30.009	0.073	0.073	0.000	0.000	0.000	0.000
222	A	254	ARG	1	0.822	0.922	31.223	0.090	0.090	0.000	0.000	0.000	0.000
223	A	255	TYR	0	-0.090	-0.083	28.051	0.002	0.002	0.000	0.000	0.000	0.000
224	A	256	PRO	0	0.012	0.015	28.805	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	257	ILE	0	-0.016	-0.005	29.336	0.003	0.003	0.000	0.000	0.000	0.000
226	A	258	ARG	1	0.895	0.960	21.713	0.082	0.082	0.000	0.000	0.000	0.000
227	A	259	THR	0	-0.013	0.000	24.347	0.007	0.007	0.000	0.000	0.000	0.000
228	A	260	VAL	0	-0.007	0.001	22.484	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	261	SER	0	-0.014	-0.023	21.591	0.004	0.004	0.000	0.000	0.000	0.000
230	A	262	GLN	0	0.010	-0.008	21.772	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	263	LEU	0	-0.003	0.017	17.105	0.011	0.011	0.000	0.000	0.000	0.000
232	A	264	THR	0	-0.022	-0.035	21.152	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	265	ARG	1	0.745	0.846	15.727	0.321	0.321	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.822	-0.892	20.778	-0.151	-0.151	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.009	0.008	14.842	0.007	0.007	0.000	0.000	0.000	0.000
236	A	268	TYR	0	0.039	-0.003	19.241	0.003	0.003	0.000	0.000	0.000	0.000
237	A	269	THR	0	0.057	0.050	16.592	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	270	ASN	0	-0.030	-0.034	19.712	0.016	0.016	0.000	0.000	0.000	0.000
239	A	271	PRO	0	0.043	0.022	20.219	0.012	0.012	0.000	0.000	0.000	0.000
240	A	272	VAL	0	0.038	0.026	21.799	0.014	0.014	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.004	0.001	24.529	0.011	0.011	0.000	0.000	0.000	0.000
242	A	274	GLU	-1	-0.801	-0.870	18.287	-0.124	-0.124	0.000	0.000	0.000	0.000
243	A	275	ASN	0	-0.051	-0.027	19.007	0.028	0.028	0.000	0.000	0.000	0.000
244	A	276	PHE	0	-0.011	0.010	21.813	0.013	0.013	0.000	0.000	0.000	0.000
245	A	277	ASP	-1	-0.841	-0.928	25.295	0.045	0.045	0.000	0.000	0.000	0.000
246	A	278	GLY	0	-0.053	-0.017	26.320	0.001	0.001	0.000	0.000	0.000	0.000
247	A	279	SER	0	-0.044	-0.034	27.627	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	280	PHE	0	0.012	0.007	29.517	0.003	0.003	0.000	0.000	0.000	0.000
249	A	281	ARG	1	0.919	0.925	32.320	0.012	0.012	0.000	0.000	0.000	0.000
250	A	282	GLY	0	-0.005	-0.003	34.368	0.000	0.000	0.000	0.000	0.000	0.000
251	A	283	MET	0	-0.062	-0.016	31.788	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	284	ALA	0	0.023	0.019	29.870	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	285	GLN	0	0.013	0.001	30.783	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	286	ARG	1	0.876	0.926	32.998	0.039	0.039	0.000	0.000	0.000	0.000
255	A	287	ILE	0	-0.005	0.001	27.061	0.000	0.000	0.000	0.000	0.000	0.000
256	A	288	GLU	-1	-0.710	-0.820	26.643	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	289	GLN	0	-0.030	-0.019	29.793	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	290	ASN	0	-0.055	-0.003	30.472	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	291	ILE	0	-0.024	0.002	25.541	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	292	ARG	1	0.800	0.868	26.665	0.115	0.115	0.000	0.000	0.000	0.000
261	A	293	GLN	0	0.005	0.004	29.633	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	294	PRO	0	0.023	0.029	30.423	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	295	HIS	1	0.815	0.906	27.427	0.122	0.122	0.000	0.000	0.000	0.000
264	A	296	LEU	0	-0.022	-0.007	30.575	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	297	MET	0	-0.048	-0.020	24.842	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	298	ASP	-1	-0.829	-0.897	28.392	-0.096	-0.096	0.000	0.000	0.000	0.000
267	A	299	ILE	0	-0.057	-0.017	26.226	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	300	LEU	0	0.000	0.005	24.583	0.009	0.009	0.000	0.000	0.000	0.000
269	A	301	ASN	0	-0.001	0.000	27.364	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.027	-0.027	29.398	0.003	0.003	0.000	0.000	0.000	0.000
271	A	303	ILE	0	-0.005	-0.006	25.924	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.006	0.024	30.430	0.003	0.003	0.000	0.000	0.000	0.000
273	A	305	ILE	0	-0.036	-0.030	28.033	0.000	0.000	0.000	0.000	0.000	0.000
274	A	306	TYR	0	0.034	0.015	32.710	0.005	0.005	0.000	0.000	0.000	0.000
275	A	307	THR	0	-0.002	-0.002	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	308	ASP	-1	-0.818	-0.887	36.246	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	309	VAL	0	-0.001	-0.024	37.850	0.002	0.002	0.000	0.000	0.000	0.000
278	A	310	HIS	0	0.045	0.024	39.003	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	ARG	1	0.869	0.938	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	312	GLY	0	0.055	0.035	40.420	0.002	0.002	0.000	0.000	0.000	0.000
281	A	313	PHE	0	0.003	0.003	34.733	0.002	0.002	0.000	0.000	0.000	0.000
282	A	314	ASN	0	0.021	0.003	35.005	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	315	TYR	0	-0.093	-0.074	32.639	0.001	0.001	0.000	0.000	0.000	0.000
284	A	316	TRP	0	-0.018	-0.014	25.729	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	SER	0	-0.020	-0.035	32.341	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	318	GLY	0	0.066	0.007	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	319	HIS	0	-0.053	-0.014	30.061	0.006	0.006	0.000	0.000	0.000	0.000
288	A	320	GLN	0	-0.017	-0.002	33.885	0.002	0.002	0.000	0.000	0.000	0.000
289	A	321	ILE	0	-0.007	0.013	28.930	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	322	THR	0	-0.001	-0.016	32.118	0.003	0.003	0.000	0.000	0.000	0.000
291	A	323	ALA	0	0.028	0.017	30.838	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	324	SER	0	0.013	0.002	31.320	0.008	0.008	0.000	0.000	0.000	0.000
293	A	325	PRO	0	-0.021	-0.009	31.843	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	326	VAL	0	0.049	0.025	28.961	0.000	0.000	0.000	0.000	0.000	0.000
295	A	327	GLY	0	-0.034	-0.013	30.030	0.006	0.006	0.000	0.000	0.000	0.000
296	A	328	PHE	0	-0.046	-0.024	28.539	0.004	0.004	0.000	0.000	0.000	0.000
297	A	329	SER	0	-0.079	-0.053	33.769	0.005	0.005	0.000	0.000	0.000	0.000
298	A	330	GLY	0	0.019	-0.003	36.343	0.004	0.004	0.000	0.000	0.000	0.000
299	A	331	PRO	0	-0.007	-0.009	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	332	GLU	-1	-0.828	-0.891	34.396	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	333	PHE	0	-0.022	0.000	33.314	0.004	0.004	0.000	0.000	0.000	0.000
302	A	334	ALA	0	0.038	-0.003	35.855	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	335	PHE	0	-0.059	-0.020	32.102	0.001	0.001	0.000	0.000	0.000	0.000
304	A	336	PRO	0	0.028	-0.002	36.484	0.003	0.003	0.000	0.000	0.000	0.000
305	A	337	LEU	0	-0.025	-0.003	36.635	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	338	PHE	0	0.001	-0.005	32.900	0.000	0.000	0.000	0.000	0.000	0.000
307	A	339	GLY	0	0.014	0.008	35.476	0.001	0.001	0.000	0.000	0.000	0.000
308	A	340	ASN	0	-0.016	-0.011	36.702	0.001	0.001	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.036	0.015	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	342	GLY	0	-0.015	0.002	38.803	0.002	0.002	0.000	0.000	0.000	0.000
311	A	343	ASN	0	0.017	-0.017	40.157	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	344	ALA	0	-0.057	-0.005	39.180	0.001	0.001	0.000	0.000	0.000	0.000
313	A	345	ALA	0	0.008	0.011	37.180	0.002	0.002	0.000	0.000	0.000	0.000
314	A	346	PRO	0	0.000	0.003	38.010	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	347	PRO	0	0.007	-0.004	36.318	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	348	VAL	0	-0.016	0.004	30.409	0.001	0.001	0.000	0.000	0.000	0.000
317	A	349	LEU	0	-0.001	0.001	32.429	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	350	VAL	0	-0.013	0.000	25.863	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	351	SER	0	0.027	0.014	28.727	0.000	0.000	0.000	0.000	0.000	0.000
320	A	352	LEU	0	-0.050	-0.014	24.414	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	353	THR	0	0.019	0.009	24.265	0.008	0.008	0.000	0.000	0.000	0.000
322	A	354	GLY	0	0.041	0.019	22.323	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	355	LEU	0	-0.051	-0.041	18.595	0.005	0.005	0.000	0.000	0.000	0.000
324	A	356	GLY	0	0.033	0.018	20.666	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	357	ILE	0	-0.019	-0.003	19.575	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	358	PHE	0	0.025	0.010	12.518	0.001	0.001	0.000	0.000	0.000	0.000
327	A	359	ARG	1	0.843	0.903	12.883	0.170	0.170	0.000	0.000	0.000	0.000
328	A	360	THR	0	0.013	-0.002	16.103	0.027	0.027	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.021	0.005	15.737	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	362	SER	0	-0.002	-0.019	18.854	0.009	0.009	0.000	0.000	0.000	0.000
331	A	363	SER	0	-0.016	-0.018	21.478	0.017	0.017	0.000	0.000	0.000	0.000
332	A	364	PRO	0	-0.023	-0.006	22.993	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	365	LEU	0	-0.009	-0.005	26.001	0.009	0.009	0.000	0.000	0.000	0.000
334	A	366	TYR	0	0.006	-0.036	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	367	ARG	1	0.789	0.893	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	368	ARG	1	0.877	0.922	31.612	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	369	ILE	0	-0.034	-0.038	35.519	0.002	0.002	0.000	0.000	0.000	0.000
338	A	370	ILE	0	0.017	0.010	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	371	LEU	0	-0.035	-0.037	41.552	0.000	0.000	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.096	0.062	44.056	0.001	0.001	0.000	0.000	0.000	0.000
341	A	373	SER	0	-0.091	-0.040	44.424	0.001	0.001	0.000	0.000	0.000	0.000
342	A	374	GLY	0	0.066	0.059	46.559	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	375	PRO	0	0.014	-0.010	46.799	0.000	0.000	0.000	0.000	0.000	0.000
344	A	376	ASN	0	-0.007	-0.017	46.409	0.000	0.000	0.000	0.000	0.000	0.000
345	A	377	ASN	0	0.011	0.021	43.110	0.000	0.000	0.000	0.000	0.000	0.000
346	A	378	GLN	0	0.015	-0.005	40.472	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	GLU	-1	-0.772	-0.860	36.047	0.005	0.005	0.000	0.000	0.000	0.000
348	A	380	LEU	0	-0.033	-0.014	34.537	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	381	PHE	0	0.025	0.025	30.451	0.004	0.004	0.000	0.000	0.000	0.000
350	A	382	VAL	0	0.004	-0.001	30.312	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	383	LEU	0	0.041	0.040	24.494	0.004	0.004	0.000	0.000	0.000	0.000
352	A	384	ASP	-1	-0.842	-0.912	28.337	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	385	GLY	0	0.056	0.034	26.801	0.003	0.003	0.000	0.000	0.000	0.000
354	A	386	THR	0	-0.008	-0.013	21.996	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	387	GLU	-1	-0.796	-0.813	20.032	-0.060	-0.060	0.000	0.000	0.000	0.000
356	A	388	PHE	0	0.031	0.007	20.538	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	389	SER	0	-0.004	-0.010	17.141	0.013	0.013	0.000	0.000	0.000	0.000
358	A	390	PHE	0	-0.011	-0.008	18.714	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	391	ALA	0	0.012	0.018	16.645	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	392	SER	0	-0.032	-0.019	16.973	0.034	0.034	0.000	0.000	0.000	0.000
361	A	393	LEU	0	0.050	0.033	15.629	-0.028	-0.028	0.000	0.000	0.000	0.000
362	A	394	THR	0	0.039	0.028	17.279	0.005	0.005	0.000	0.000	0.000	0.000
363	A	395	THR	0	0.028	0.013	18.994	0.000	0.000	0.000	0.000	0.000	0.000
364	A	396	ASN	0	0.022	0.012	16.640	-0.034	-0.034	0.000	0.000	0.000	0.000
365	A	397	LEU	0	0.001	0.004	19.413	0.017	0.017	0.000	0.000	0.000	0.000
366	A	398	PRO	0	-0.005	0.000	20.974	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	399	SER	0	-0.032	-0.027	20.731	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	400	THR	0	-0.002	-0.007	22.668	0.012	0.012	0.000	0.000	0.000	0.000
369	A	401	ILE	0	-0.007	-0.016	24.020	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	402	TYR	0	0.030	0.035	26.089	0.005	0.005	0.000	0.000	0.000	0.000
371	A	403	ARG	1	0.851	0.904	27.725	0.008	0.008	0.000	0.000	0.000	0.000
372	A	404	GLN	0	-0.047	-0.014	26.646	0.005	0.005	0.000	0.000	0.000	0.000
373	A	405	ARG	1	0.861	0.893	20.433	0.022	0.022	0.000	0.000	0.000	0.000
374	A	406	GLY	0	0.044	0.001	21.073	0.007	0.007	0.000	0.000	0.000	0.000
375	A	407	THR	0	-0.030	-0.015	18.638	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	408	VAL	0	0.014	0.027	17.346	0.012	0.012	0.000	0.000	0.000	0.000
377	A	409	ASP	-1	-0.724	-0.852	12.848	-0.253	-0.253	0.000	0.000	0.000	0.000
378	A	410	SER	0	0.022	0.017	14.185	0.015	0.015	0.000	0.000	0.000	0.000
379	A	411	LEU	0	-0.030	-0.028	9.343	-0.039	-0.039	0.000	0.000	0.000	0.000
380	A	412	ASP	-1	-0.885	-0.928	9.213	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	413	VAL	0	-0.074	-0.046	10.177	0.043	0.043	0.000	0.000	0.000	0.000
382	A	414	ILE	0	-0.096	-0.046	11.047	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	415	PRO	0	0.066	0.047	6.101	0.064	0.064	0.000	0.000	0.000	0.000
384	A	416	PRO	0	-0.050	-0.019	5.717	0.272	0.272	0.000	0.000	0.000	0.000
385	A	417	GLN	0	-0.046	-0.026	6.699	-0.168	-0.168	0.000	0.000	0.000	0.000
386	A	418	ASP	-1	-0.857	-0.916	7.360	0.160	0.160	0.000	0.000	0.000	0.000
387	A	419	ASN	0	-0.030	-0.021	2.388	-3.231	-1.228	1.807	-1.150	-2.661	0.000
388	A	420	SER	0	-0.020	-0.021	3.773	-0.488	-0.191	0.001	-0.130	-0.167	-0.001
389	A	421	VAL	0	-0.015	0.000	6.401	0.104	0.104	0.000	0.000	0.000	0.000
390	A	422	PRO	0	0.019	0.011	7.935	-0.260	-0.260	0.000	0.000	0.000	0.000
391	A	423	PRO	0	0.115	0.044	8.071	0.084	0.084	0.000	0.000	0.000	0.000
392	A	424	ARG	1	0.794	0.880	10.091	0.205	0.205	0.000	0.000	0.000	0.000
393	A	425	ALA	0	-0.006	-0.015	12.268	0.054	0.054	0.000	0.000	0.000	0.000
394	A	426	GLY	0	0.051	0.042	9.380	0.076	0.076	0.000	0.000	0.000	0.000
395	A	427	PHE	0	-0.024	-0.008	9.644	-0.080	-0.080	0.000	0.000	0.000	0.000
396	A	428	SER	0	0.068	0.027	10.454	0.113	0.113	0.000	0.000	0.000	0.000
397	A	429	HIS	0	-0.018	-0.005	12.465	0.097	0.097	0.000	0.000	0.000	0.000
398	A	430	ARG	1	0.853	0.934	15.578	0.167	0.167	0.000	0.000	0.000	0.000
399	A	431	LEU	0	-0.030	-0.020	18.368	0.007	0.007	0.000	0.000	0.000	0.000
400	A	432	SER	0	-0.067	-0.065	20.969	0.006	0.006	0.000	0.000	0.000	0.000
401	A	433	HIS	0	-0.019	-0.010	24.047	0.010	0.010	0.000	0.000	0.000	0.000
402	A	434	VAL	0	0.012	0.011	24.706	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	435	THR	0	0.040	0.025	26.946	0.007	0.007	0.000	0.000	0.000	0.000
404	A	436	MET	0	0.012	-0.010	29.275	0.002	0.002	0.000	0.000	0.000	0.000
405	A	437	LEU	0	-0.004	0.033	29.830	0.003	0.003	0.000	0.000	0.000	0.000
406	A	438	SER	0	0.018	-0.010	32.020	0.004	0.004	0.000	0.000	0.000	0.000
407	A	439	GLN	0	0.065	0.050	35.049	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	440	ALA	0	-0.005	-0.002	36.941	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	441	ALA	0	0.050	0.017	39.474	0.002	0.002	0.000	0.000	0.000	0.000
410	A	442	GLY	0	0.018	0.002	43.039	0.000	0.000	0.000	0.000	0.000	0.000
411	A	443	ALA	0	-0.051	-0.007	39.185	0.002	0.002	0.000	0.000	0.000	0.000
412	A	444	VAL	0	0.007	-0.006	41.307	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	TYR	0	-0.008	0.004	35.214	0.001	0.001	0.000	0.000	0.000	0.000
414	A	446	THR	0	-0.028	-0.019	36.239	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	447	LEU	0	-0.037	-0.011	30.491	0.002	0.002	0.000	0.000	0.000	0.000
416	A	448	ARG	1	0.829	0.902	32.278	0.029	0.029	0.000	0.000	0.000	0.000
417	A	449	ALA	0	0.010	-0.004	27.755	0.001	0.001	0.000	0.000	0.000	0.000
418	A	450	PRO	0	0.019	0.020	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	451	THR	0	0.018	0.019	23.878	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	452	PHE	0	-0.031	-0.006	21.121	0.004	0.004	0.000	0.000	0.000	0.000
421	A	453	SER	0	0.006	0.002	21.933	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	454	TRP	0	-0.006	-0.005	17.054	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	455	GLN	0	0.045	0.014	19.383	0.000	0.000	0.000	0.000	0.000	0.000
424	A	456	HIS	0	0.088	0.065	14.135	0.016	0.016	0.000	0.000	0.000	0.000
425	A	457	ARG	1	0.853	0.910	13.098	0.329	0.329	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.034	-0.029	17.633	0.032	0.032	0.000	0.000	0.000	0.000
427	A	459	ALA	0	-0.004	0.015	19.659	0.022	0.022	0.000	0.000	0.000	0.000
428	A	460	GLU	-1	-0.829	-0.922	22.414	-0.130	-0.130	0.000	0.000	0.000	0.000
429	A	461	PHE	0	0.012	0.003	22.974	0.005	0.005	0.000	0.000	0.000	0.000
430	A	462	ASN	0	0.017	0.008	26.217	0.013	0.013	0.000	0.000	0.000	0.000
431	A	463	ASN	0	0.000	0.008	27.634	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	464	ILE	0	0.017	-0.002	27.070	0.007	0.007	0.000	0.000	0.000	0.000
433	A	465	ILE	0	-0.002	-0.001	29.516	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	466	PRO	0	0.035	0.034	28.413	0.005	0.005	0.000	0.000	0.000	0.000
435	A	467	SER	0	0.032	0.014	31.737	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	468	SER	0	-0.027	-0.027	31.065	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	469	GLN	0	0.038	0.004	26.622	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	470	ILE	0	-0.043	-0.003	29.006	0.003	0.003	0.000	0.000	0.000	0.000
439	A	471	THR	0	0.042	0.028	27.969	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	472	GLN	0	-0.023	0.010	25.846	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	473	ILE	0	0.010	-0.002	27.678	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	474	PRO	0	0.064	0.019	26.196	0.007	0.007	0.000	0.000	0.000	0.000
443	A	475	LEU	0	0.011	-0.002	29.459	0.003	0.003	0.000	0.000	0.000	0.000
444	A	476	THR	0	0.060	0.045	28.684	0.004	0.004	0.000	0.000	0.000	0.000
445	A	477	LYS	1	0.781	0.885	26.038	0.122	0.122	0.000	0.000	0.000	0.000
446	A	478	SER	0	-0.036	-0.035	30.355	0.006	0.006	0.000	0.000	0.000	0.000
447	A	479	THR	0	-0.026	0.007	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	480	ASN	0	0.021	0.000	36.062	0.001	0.001	0.000	0.000	0.000	0.000
449	A	481	LEU	0	0.031	0.010	36.315	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	482	GLY	0	0.020	0.027	39.752	0.003	0.003	0.000	0.000	0.000	0.000
451	A	483	SER	0	-0.009	-0.025	42.916	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	484	GLY	0	0.054	0.034	44.304	0.001	0.001	0.000	0.000	0.000	0.000
453	A	485	THR	0	-0.066	-0.027	38.676	0.000	0.000	0.000	0.000	0.000	0.000
454	A	486	SER	0	-0.045	-0.013	38.640	0.001	0.001	0.000	0.000	0.000	0.000
455	A	487	VAL	0	0.001	0.004	32.016	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	488	VAL	0	-0.040	-0.024	33.833	0.002	0.002	0.000	0.000	0.000	0.000
457	A	489	LYS	1	1.006	0.996	27.898	0.116	0.116	0.000	0.000	0.000	0.000
458	A	490	GLY	0	-0.009	0.003	27.946	0.004	0.004	0.000	0.000	0.000	0.000
459	A	491	PRO	0	-0.047	-0.026	28.332	0.000	0.000	0.000	0.000	0.000	0.000
460	A	492	GLY	0	0.026	0.011	24.701	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	493	PHE	0	0.024	0.007	23.177	-0.014	-0.014	0.000	0.000	0.000	0.000
462	A	494	THR	0	-0.039	-0.024	24.381	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	495	GLY	0	0.072	0.042	21.709	0.002	0.002	0.000	0.000	0.000	0.000
464	A	496	GLY	0	-0.017	-0.012	22.643	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	497	ASP	-1	-0.840	-0.913	25.046	-0.123	-0.123	0.000	0.000	0.000	0.000
466	A	498	ILE	0	-0.059	-0.029	28.658	0.000	0.000	0.000	0.000	0.000	0.000
467	A	499	LEU	0	0.007	0.015	31.804	0.004	0.004	0.000	0.000	0.000	0.000
468	A	500	ARG	1	0.887	0.928	35.428	0.067	0.067	0.000	0.000	0.000	0.000
469	A	501	ARG	1	0.830	0.904	38.449	0.056	0.056	0.000	0.000	0.000	0.000
470	A	502	THR	0	0.020	0.000	42.187	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	503	SER	0	0.047	0.022	45.138	0.002	0.002	0.000	0.000	0.000	0.000
472	A	504	PRO	0	-0.003	0.015	46.748	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	505	GLY	0	0.032	0.014	47.466	0.001	0.001	0.000	0.000	0.000	0.000
474	A	506	GLN	0	-0.015	-0.015	43.465	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	507	ILE	0	-0.029	-0.005	38.731	0.000	0.000	0.000	0.000	0.000	0.000
476	A	508	SER	0	-0.001	-0.008	36.705	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	509	THR	0	0.009	0.005	38.815	0.003	0.003	0.000	0.000	0.000	0.000
478	A	510	LEU	0	0.015	0.002	33.867	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	511	ARG	1	0.951	1.002	35.106	0.059	0.059	0.000	0.000	0.000	0.000
480	A	512	VAL	0	-0.016	-0.013	33.982	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	513	ASN	0	0.023	0.001	32.422	0.003	0.003	0.000	0.000	0.000	0.000
482	A	514	ILE	0	-0.036	-0.008	33.099	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	515	THR	0	-0.001	-0.006	30.548	0.003	0.003	0.000	0.000	0.000	0.000
484	A	516	ALA	0	-0.007	0.021	33.722	0.003	0.003	0.000	0.000	0.000	0.000
485	A	517	PRO	0	0.051	0.008	35.440	0.000	0.000	0.000	0.000	0.000	0.000
486	A	518	LEU	0	0.032	0.014	38.967	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	519	SER	0	-0.007	-0.004	41.400	0.000	0.000	0.000	0.000	0.000	0.000
488	A	520	GLN	0	-0.044	-0.034	37.051	0.001	0.001	0.000	0.000	0.000	0.000
489	A	521	ARG	1	0.872	0.939	40.701	0.037	0.037	0.000	0.000	0.000	0.000
490	A	522	TYR	0	-0.012	-0.036	34.279	0.000	0.000	0.000	0.000	0.000	0.000
491	A	523	ARG	1	0.917	0.959	38.277	0.053	0.053	0.000	0.000	0.000	0.000
492	A	524	VAL	0	-0.003	0.007	37.159	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	525	ARG	1	0.854	0.918	32.064	0.082	0.082	0.000	0.000	0.000	0.000
494	A	526	ILE	0	-0.010	-0.006	35.556	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	527	ARG	1	0.834	0.912	26.523	0.129	0.129	0.000	0.000	0.000	0.000
496	A	528	TYR	0	-0.075	-0.076	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	529	ALA	0	0.067	0.035	35.732	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	530	SER	0	0.019	-0.022	37.592	0.002	0.002	0.000	0.000	0.000	0.000
499	A	531	THR	0	0.014	0.026	41.276	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	532	THR	0	-0.030	-0.021	43.860	0.004	0.004	0.000	0.000	0.000	0.000
501	A	533	ASN	0	-0.005	0.014	45.125	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	534	LEU	0	0.003	0.016	43.172	0.001	0.001	0.000	0.000	0.000	0.000
503	A	535	GLN	0	0.006	0.005	46.795	0.000	0.000	0.000	0.000	0.000	0.000
504	A	536	PHE	0	-0.010	0.000	40.355	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	537	HIS	0	-0.037	-0.038	44.540	0.002	0.002	0.000	0.000	0.000	0.000
506	A	538	THR	0	0.020	-0.001	41.434	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	539	SER	0	0.012	0.004	43.959	0.002	0.002	0.000	0.000	0.000	0.000
508	A	540	ILE	0	0.001	0.014	41.789	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	541	ASP	-1	-0.785	-0.900	43.615	-0.043	-0.043	0.000	0.000	0.000	0.000
510	A	542	GLY	0	-0.004	0.004	45.910	0.002	0.002	0.000	0.000	0.000	0.000
511	A	543	ARG	1	0.834	0.897	45.716	0.040	0.040	0.000	0.000	0.000	0.000
512	A	544	PRO	0	0.021	0.008	47.848	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	545	ILE	0	-0.045	-0.015	44.502	0.001	0.001	0.000	0.000	0.000	0.000
514	A	546	ASN	0	-0.039	-0.015	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	547	GLN	0	0.052	0.013	46.366	0.000	0.000	0.000	0.000	0.000	0.000
516	A	548	GLY	0	-0.001	0.007	46.584	0.001	0.001	0.000	0.000	0.000	0.000
517	A	549	ASN	0	0.010	0.008	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	550	PHE	0	-0.006	0.010	40.390	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	551	SER	0	0.030	0.005	43.991	0.001	0.001	0.000	0.000	0.000	0.000
520	A	552	ALA	0	0.006	0.028	42.981	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	553	THR	0	-0.118	-0.086	38.209	0.001	0.001	0.000	0.000	0.000	0.000
522	A	554	MET	0	-0.002	0.000	38.398	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	555	SER	0	0.060	0.040	41.388	0.003	0.003	0.000	0.000	0.000	0.000
524	A	556	SER	0	0.022	0.004	42.668	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	557	GLY	0	0.007	0.014	42.504	0.001	0.001	0.000	0.000	0.000	0.000
526	A	558	SER	0	-0.023	-0.013	39.298	0.000	0.000	0.000	0.000	0.000	0.000
527	A	559	ASN	0	-0.048	-0.020	33.997	0.004	0.004	0.000	0.000	0.000	0.000
528	A	560	LEU	0	-0.009	-0.017	32.761	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	561	GLN	0	-0.013	-0.013	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	562	SER	0	-0.011	-0.032	28.632	0.006	0.006	0.000	0.000	0.000	0.000
531	A	563	GLY	0	0.007	0.003	30.637	0.003	0.003	0.000	0.000	0.000	0.000
532	A	564	SER	0	-0.016	-0.002	34.152	0.004	0.004	0.000	0.000	0.000	0.000
533	A	565	PHE	0	-0.021	0.002	32.280	0.004	0.004	0.000	0.000	0.000	0.000
534	A	566	ARG	1	0.934	0.987	34.437	0.073	0.073	0.000	0.000	0.000	0.000
535	A	567	THR	0	0.020	0.012	31.805	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	568	VAL	0	-0.035	-0.005	35.002	0.002	0.002	0.000	0.000	0.000	0.000
537	A	569	GLY	0	0.035	0.018	38.311	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	570	PHE	0	0.006	0.021	39.603	0.002	0.002	0.000	0.000	0.000	0.000
539	A	571	THR	0	0.017	-0.013	42.278	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	572	THR	0	-0.006	-0.002	44.716	0.000	0.000	0.000	0.000	0.000	0.000
541	A	573	PRO	0	-0.010	0.008	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	574	PHE	0	-0.022	-0.021	39.389	0.002	0.002	0.000	0.000	0.000	0.000
543	A	575	ASN	0	0.023	0.035	42.780	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	576	PHE	0	0.032	0.025	37.540	0.000	0.000	0.000	0.000	0.000	0.000
545	A	577	SER	0	-0.008	-0.009	42.382	0.001	0.001	0.000	0.000	0.000	0.000
546	A	578	ASN	0	0.025	0.012	42.513	0.003	0.003	0.000	0.000	0.000	0.000
547	A	579	GLY	0	0.061	0.032	38.649	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	580	SER	0	-0.016	-0.005	36.588	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	581	SER	0	-0.033	-0.008	38.378	0.004	0.004	0.000	0.000	0.000	0.000
550	A	582	VAL	0	-0.019	-0.009	38.825	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	583	PHE	0	0.031	0.011	38.361	0.003	0.003	0.000	0.000	0.000	0.000
552	A	584	THR	0	-0.001	-0.003	39.835	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	585	LEU	0	0.016	0.022	38.204	0.001	0.001	0.000	0.000	0.000	0.000
554	A	586	SER	0	-0.033	-0.025	41.920	0.001	0.001	0.000	0.000	0.000	0.000
555	A	587	ALA	0	0.051	0.036	43.473	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	588	HIS	0	-0.003	-0.015	45.420	0.002	0.002	0.000	0.000	0.000	0.000
557	A	589	VAL	0	-0.003	-0.004	48.754	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	590	PHE	0	0.053	0.018	45.684	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	591	ASN	0	0.009	0.010	50.789	0.000	0.000	0.000	0.000	0.000	0.000
560	A	592	SER	0	0.032	-0.002	49.564	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	593	GLY	0	-0.021	0.000	48.494	0.001	0.001	0.000	0.000	0.000	0.000
562	A	594	ASN	0	-0.028	-0.005	45.959	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	595	GLU	-1	-0.832	-0.889	40.695	-0.067	-0.067	0.000	0.000	0.000	0.000
564	A	596	VAL	0	-0.008	0.002	40.404	0.000	0.000	0.000	0.000	0.000	0.000
565	A	597	TYR	0	-0.001	-0.031	35.362	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	598	ILE	0	-0.006	-0.017	35.401	0.001	0.001	0.000	0.000	0.000	0.000
567	A	599	ASP	-1	-0.792	-0.876	29.052	-0.125	-0.125	0.000	0.000	0.000	0.000
568	A	600	ARG	1	0.877	0.944	25.972	0.122	0.122	0.000	0.000	0.000	0.000
569	A	601	ILE	0	0.008	0.018	31.833	0.005	0.005	0.000	0.000	0.000	0.000
570	A	602	GLU	-1	-0.786	-0.875	30.317	-0.103	-0.103	0.000	0.000	0.000	0.000
571	A	603	PHE	0	-0.003	-0.006	32.446	0.006	0.006	0.000	0.000	0.000	0.000
572	A	604	VAL	0	-0.005	-0.010	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	605	PRO	0	0.038	0.020	33.548	0.003	0.003	0.000	0.000	0.000	0.000
574	A	606	ALA	0	-0.002	-0.007	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	607	GLU	-1	-0.852	-0.929	37.477	-0.047	-0.047	0.000	0.000	0.000	0.000
576	A	608	VAL	0	-0.047	-0.007	34.217	0.000	0.000	0.000	0.000	0.000	0.000
577	A	609	THR	0	-0.031	-0.014	37.358	-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)