FMO DATABASE

FMODB ID: K9R63

Calculation Name: 2AHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AHU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X5X6

Base Structure: X-ray

Registration Date: 2023-06-21

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	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10315232.530601
FMO2-HF: Nuclear repulsion	10115976.814581
FMO2-HF: Total energy	-199255.71602
FMO2-MP2: Total energy	-199838.656878

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:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
-1.568	1.6	0.622	-1.263	-2.528	0.004

Interaction energy analysis for fragmet #1(A:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	6	PRO	0	-0.020	0.010	3.826	-0.730	1.282	-0.027	-0.902	-1.083	0.004
4	A	7	PRO	0	0.013	0.010	5.844	0.216	0.216	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.869	0.921	8.516	-0.514	-0.514	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.011	0.009	11.962	0.036	0.036	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.035	-0.034	14.798	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.039	0.020	16.066	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.920	0.961	16.712	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.002	0.004	13.521	0.043	0.043	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.010	-0.005	9.485	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.025	-0.005	12.136	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.013	-0.001	8.231	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.006	0.005	12.975	0.011	0.011	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.073	0.022	13.201	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.035	0.000	13.556	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.916	-0.955	10.248	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.000	-0.003	8.978	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.017	-0.003	8.905	-0.239	-0.239	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.028	-0.022	7.923	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.064	-0.031	2.335	-0.837	0.013	0.640	-0.282	-1.208	0.000
22	A	25	ILE	0	-0.031	0.005	5.242	-0.675	-0.675	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.011	0.003	5.753	0.140	0.140	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.787	-0.903	7.724	-0.549	-0.549	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.995	-1.004	10.644	-0.482	-0.482	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.027	0.018	9.031	0.052	0.052	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.002	-0.007	10.754	0.090	0.090	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.016	-0.003	12.107	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	CYS	0	-0.037	-0.013	13.832	0.053	0.053	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.014	-0.014	15.944	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.002	0.015	18.473	0.024	0.024	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.034	0.009	20.802	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.018	-0.013	24.317	0.004	0.004	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.018	0.003	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.025	-0.025	30.568	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.027	0.011	27.898	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.021	0.012	27.571	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.015	-0.012	24.169	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.714	-0.801	23.014	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.013	0.024	18.774	0.005	0.005	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.025	-0.051	19.897	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.016	-0.021	19.151	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.032	0.016	13.807	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.012	-0.001	16.690	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.030	-0.021	19.053	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.017	0.015	15.625	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.001	0.007	13.167	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.003	0.000	15.922	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.879	-0.954	19.284	-0.243	-0.243	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.916	0.979	10.127	0.931	0.931	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.040	-0.022	16.566	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.973	0.983	17.871	0.221	0.221	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.110	-0.050	18.996	0.015	0.015	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.063	-0.036	15.650	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.048	-0.009	17.708	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.079	-0.021	12.818	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.023	-0.011	10.912	0.036	0.036	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.851	0.882	13.005	0.657	0.657	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.025	-0.016	14.536	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.051	0.031	12.358	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.007	0.009	14.953	0.078	0.078	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.024	-0.011	15.750	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.030	0.004	17.044	0.030	0.030	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.002	-0.013	19.242	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.016	0.008	20.867	0.008	0.008	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.022	0.011	24.035	0.011	0.011	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.020	0.014	25.553	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.018	0.021	22.595	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.086	0.033	26.672	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.887	-0.963	28.895	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.898	0.961	31.907	0.071	0.071	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.016	-0.007	32.241	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.857	-0.931	29.782	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.880	0.958	27.502	0.104	0.104	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.067	0.018	25.571	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.021	0.000	21.198	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.006	-0.005	23.466	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.014	0.003	22.545	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.014	-0.014	18.268	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.023	-0.004	21.447	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.083	-0.042	21.161	0.014	0.014	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.854	-0.944	22.371	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.013	0.037	21.354	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.002	0.023	16.143	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.009	0.000	17.492	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.955	0.977	18.482	0.258	0.258	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.018	-0.011	19.390	0.021	0.021	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.023	0.012	20.083	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.006	0.021	21.626	0.016	0.016	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.010	-0.011	22.609	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.056	0.036	25.175	0.009	0.009	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.026	-0.028	27.792	0.006	0.006	0.000	0.000	0.000	0.000
93	A	96	TRP	0	0.026	0.006	25.780	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.001	0.001	29.713	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	98	GLN	0	-0.126	-0.060	29.369	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.039	-0.001	26.707	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.023	-0.005	28.491	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.871	0.938	27.857	0.117	0.117	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.030	0.014	22.625	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.005	-0.006	26.866	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.795	-0.887	29.915	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.024	-0.008	24.831	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.003	0.004	28.275	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.800	-0.912	29.516	-0.085	-0.085	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.062	-0.026	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.024	-0.013	30.780	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.896	0.961	27.693	0.139	0.139	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.032	0.003	23.902	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.034	-0.011	23.557	0.015	0.015	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.006	-0.007	24.460	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	114	TYR	0	0.008	-0.023	24.369	0.008	0.008	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.032	-0.024	26.908	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	TYR	0	0.007	-0.013	24.830	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.031	0.020	28.821	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.050	0.018	28.162	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.013	-0.015	27.954	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.016	0.009	28.311	0.007	0.007	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.041	-0.002	22.582	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.018	0.010	23.889	0.010	0.010	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.005	-0.024	24.164	0.010	0.010	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.080	-0.053	23.514	0.009	0.009	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.023	0.016	18.331	0.011	0.011	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.868	0.921	20.102	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.012	-0.007	22.224	0.019	0.019	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.007	-0.007	17.830	0.017	0.017	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.006	0.010	17.630	0.033	0.033	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.069	-0.020	18.713	0.038	0.038	0.000	0.000	0.000	0.000
128	A	131	HIS	0	-0.072	-0.035	15.304	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.024	-0.007	20.235	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.006	-0.005	22.466	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.025	-0.002	23.857	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.048	-0.004	25.831	0.009	0.009	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.000	-0.005	28.829	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.025	0.014	32.567	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.874	-0.930	34.507	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.022	0.018	34.459	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.027	0.022	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.009	0.013	36.624	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.003	-0.004	39.395	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.075	-0.031	37.430	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.066	0.019	32.854	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.013	-0.015	32.292	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.763	-0.859	34.093	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.014	-0.011	34.186	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.680	0.818	36.166	0.010	0.010	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.077	-0.038	38.573	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.071	0.023	35.296	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.015	0.009	33.327	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.025	-0.003	31.120	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.747	0.859	29.871	0.046	0.046	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.007	-0.002	29.003	0.004	0.004	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.059	-0.023	29.121	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.899	-0.953	32.879	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.048	-0.024	28.792	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.013	-0.010	27.416	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.912	0.953	28.613	0.084	0.084	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.911	-0.937	23.830	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.843	-0.884	28.039	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.007	0.004	23.578	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	ILE	0	-0.027	-0.010	27.329	0.009	0.009	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.929	0.970	30.414	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.037	0.023	33.223	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.081	-0.045	34.141	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.909	-0.960	37.304	0.008	0.008	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.029	-0.020	35.104	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.916	-0.963	40.678	0.023	0.023	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.077	-0.036	44.055	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.980	1.004	42.955	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.794	-0.881	41.067	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.013	-0.016	36.301	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.014	-0.001	33.494	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.026	-0.017	26.614	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.009	-0.021	27.438	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.973	0.991	21.371	0.012	0.012	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.013	0.012	21.487	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.049	-0.023	17.344	0.005	0.005	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.014	0.007	14.653	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.019	-0.010	13.305	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.791	-0.883	8.161	-0.213	-0.213	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.034	-0.020	6.653	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.013	0.010	10.107	0.072	0.072	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.002	0.004	12.381	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.016	-0.008	15.475	0.032	0.032	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.772	0.863	17.885	0.058	0.058	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.016	0.006	20.729	0.017	0.017	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.003	-0.013	23.215	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.066	-0.064	24.775	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	191	CYS	0	0.036	0.026	20.096	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.778	-0.882	22.056	0.105	0.105	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.021	-0.027	20.218	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.963	-0.989	18.149	0.209	0.209	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.047	0.038	17.637	0.037	0.037	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.023	0.000	18.627	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.034	0.015	20.989	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.060	-0.052	22.988	0.009	0.009	0.000	0.000	0.000	0.000
196	A	199	PHE	0	0.035	-0.018	22.353	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.758	-0.833	27.736	0.004	0.004	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.822	-0.911	30.049	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.835	-0.882	26.301	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.018	0.009	29.724	0.004	0.004	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.025	-0.009	29.209	0.003	0.003	0.000	0.000	0.000	0.000
202	A	205	TYR	0	-0.007	-0.009	26.838	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.007	0.002	25.095	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.764	-0.897	23.135	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.031	0.014	20.676	0.005	0.005	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.020	-0.012	19.422	0.009	0.009	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.026	0.019	19.472	0.025	0.025	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.026	0.009	16.139	0.018	0.018	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.008	-0.007	15.028	0.008	0.008	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.026	-0.026	14.589	0.046	0.046	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.010	0.007	15.607	0.049	0.049	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.022	0.003	10.203	0.026	0.026	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.007	0.001	10.796	0.126	0.126	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.051	-0.044	11.477	0.208	0.208	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.053	-0.022	11.489	0.039	0.039	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.052	-0.009	8.468	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.017	0.010	6.338	0.478	0.478	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.089	-0.047	3.202	0.067	0.373	0.009	-0.079	-0.237	0.000
219	A	222	VAL	0	0.005	-0.008	7.444	-0.206	-0.206	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.053	-0.020	8.473	0.049	0.049	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.021	-0.006	12.598	0.027	0.027	0.000	0.000	0.000	0.000
222	A	225	GLN	0	0.030	0.021	16.299	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.009	-0.014	18.916	0.023	0.023	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.015	0.017	21.712	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.894	0.954	24.131	0.011	0.011	0.000	0.000	0.000	0.000
226	A	229	MET	0	0.005	-0.002	18.040	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.004	0.004	23.319	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.941	0.962	24.338	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.955	0.981	23.021	-0.157	-0.157	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.028	-0.015	25.135	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.070	-0.046	27.266	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.023	0.031	25.771	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	236	HIS	0	0.045	0.014	29.638	0.010	0.010	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.069	0.030	29.257	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.936	0.956	29.469	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.012	-0.006	30.507	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.064	-0.023	24.252	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.894	0.960	24.626	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.024	0.019	18.423	0.005	0.005	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.015	0.009	19.839	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.066	0.020	18.294	0.010	0.010	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.042	-0.028	15.486	0.004	0.004	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.038	-0.011	14.182	0.076	0.076	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.004	0.010	13.277	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.794	-0.875	8.430	0.816	0.816	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.044	-0.030	7.090	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.002	0.001	11.355	0.014	0.014	0.000	0.000	0.000	0.000
248	A	251	VAL	0	-0.010	-0.002	14.022	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.018	-0.023	16.360	0.022	0.022	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.887	-0.952	19.911	-0.130	-0.130	0.000	0.000	0.000	0.000
251	A	254	PRO	0	-0.035	-0.014	22.549	0.011	0.011	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.903	-0.952	25.853	-0.065	-0.065	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.013	0.006	23.533	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.004	-0.006	26.688	0.007	0.007	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.029	-0.012	29.017	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.009	0.013	30.331	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.098	-0.099	26.781	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.008	-0.016	31.884	0.005	0.005	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.014	0.002	32.249	0.003	0.003	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.016	0.007	33.245	0.003	0.003	0.000	0.000	0.000	0.000
261	A	264	PRO	0	0.008	0.000	34.274	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	VAL	0	0.008	0.008	32.468	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ASN	0	0.003	0.003	35.076	0.005	0.005	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.887	0.902	36.564	0.006	0.006	0.000	0.000	0.000	0.000
265	A	268	PHE	0	-0.010	-0.004	38.685	0.003	0.003	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.059	-0.031	34.838	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.042	-0.025	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.007	0.028	35.498	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.853	-0.906	36.895	0.003	0.003	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.081	-0.046	39.686	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.010	-0.004	43.017	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.069	-0.038	45.181	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.888	-0.951	46.996	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.890	-0.938	50.798	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.043	-0.010	49.273	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	THR	0	0.039	0.029	51.423	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.840	0.901	49.937	0.023	0.023	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.040	0.002	54.164	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.042	0.014	56.141	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.028	-0.017	52.255	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.048	0.025	54.879	0.001	0.001	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.053	0.046	56.493	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.007	-0.002	53.300	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.079	0.014	52.426	0.002	0.002	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.826	0.883	45.826	0.031	0.031	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.854	0.936	52.135	0.017	0.017	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.013	0.021	54.334	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.019	-0.002	51.232	0.001	0.001	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.012	0.003	50.879	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.849	0.925	52.251	0.015	0.015	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.755	0.859	55.735	0.013	0.013	0.000	0.000	0.000	0.000
292	A	295	ALA	0	0.021	0.005	50.712	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.016	0.006	52.494	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	PHE	0	0.019	0.008	53.872	0.001	0.001	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.820	-0.874	52.408	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.014	0.033	48.239	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.837	0.891	52.492	0.005	0.005	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.984	0.983	52.848	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	302	GLY	0	-0.023	-0.016	51.518	0.001	0.001	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.045	-0.003	49.293	0.001	0.001	0.000	0.000	0.000	0.000
301	A	304	VAL	0	0.016	-0.003	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.025	-0.001	44.854	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.053	-0.029	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	307	VAL	0	0.001	0.001	41.673	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.056	0.040	39.764	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.010	-0.017	37.658	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	GLY	0	-0.018	-0.013	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.056	-0.020	43.739	0.001	0.001	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.062	0.024	46.793	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.798	-0.876	43.114	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	314	GLY	0	0.004	0.004	45.314	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	ILE	0	0.015	-0.001	46.941	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.025	0.016	47.543	0.002	0.002	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.034	-0.016	48.148	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	VAL	0	0.014	0.005	50.737	0.001	0.001	0.000	0.000	0.000	0.000
316	A	319	ALA	0	0.053	0.025	51.513	0.001	0.001	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.880	0.925	51.811	0.015	0.015	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.928	-0.966	53.711	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.827	-0.932	56.523	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.027	0.012	56.992	0.001	0.001	0.000	0.000	0.000	0.000
321	A	324	CYS	0	0.007	-0.004	55.552	0.001	0.001	0.000	0.000	0.000	0.000
322	A	325	ALA	0	-0.024	-0.021	50.657	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	ASP	-1	-0.927	-0.953	50.499	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.967	-0.975	52.002	0.000	0.000	0.000	0.000	0.000	0.000
325	A	328	PHE	0	-0.028	-0.024	48.038	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.007	0.010	43.715	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	LEU	0	-0.015	-0.002	43.329	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	THR	0	-0.020	-0.008	38.824	0.001	0.001	0.000	0.000	0.000	0.000
329	A	332	VAL	0	0.020	0.012	34.932	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.833	-0.925	33.183	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	334	THR	0	-0.019	-0.031	30.255	0.003	0.003	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.038	0.016	30.755	0.001	0.001	0.000	0.000	0.000	0.000
333	A	336	PRO	0	-0.028	-0.011	33.070	0.005	0.005	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.000	0.008	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	GLY	0	0.059	0.016	39.378	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.003	-0.001	41.158	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.053	-0.016	43.146	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.025	0.011	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	342	SER	0	0.023	0.016	44.261	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	GLN	0	0.022	-0.012	46.156	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	344	GLY	0	0.009	-0.001	47.266	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.030	-0.013	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.016	0.013	41.659	0.000	0.000	0.000	0.000	0.000	0.000
344	A	347	PHE	0	-0.001	-0.002	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	348	GLY	0	-0.022	-0.012	37.546	0.001	0.001	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.009	0.001	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	350	ASN	0	0.023	0.010	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.009	0.006	39.023	0.000	0.000	0.000	0.000	0.000	0.000
349	A	352	ASN	0	0.030	0.015	41.483	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	THR	0	0.000	0.006	37.903	0.001	0.001	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.946	0.968	40.978	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	355	ALA	0	-0.006	-0.003	37.792	0.003	0.003	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.001	0.002	32.093	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.023	-0.002	32.891	0.006	0.006	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.862	-0.878	27.394	0.028	0.028	0.000	0.000	0.000	0.000
356	A	359	MET	0	0.002	0.007	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.038	-0.034	25.956	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	SER	0	-0.022	-0.068	28.556	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	GLN	0	-0.061	-0.012	31.555	0.003	0.003	0.000	0.000	0.000	0.000
360	A	363	PHE	0	0.012	-0.001	30.086	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.787	-0.873	31.280	0.030	0.030	0.000	0.000	0.000	0.000
362	A	365	PHE	0	-0.042	-0.007	33.895	0.000	0.000	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.021	-0.031	36.015	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	367	HIS	0	-0.018	-0.028	31.860	0.002	0.002	0.000	0.000	0.000	0.000
365	A	368	GLY	0	-0.003	0.015	37.187	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	GLY	0	-0.015	-0.004	39.801	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	GLY	0	-0.017	-0.012	40.986	0.000	0.000	0.000	0.000	0.000	0.000
368	A	371	LEU	0	-0.054	-0.015	40.050	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	ASP	-1	-0.808	-0.906	43.522	0.003	0.003	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.055	-0.035	46.201	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	CYS	0	-0.033	0.009	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	375	TYR	0	0.028	0.005	44.295	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	LEU	0	0.002	0.008	40.343	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	377	SER	0	0.008	-0.006	42.796	0.002	0.002	0.000	0.000	0.000	0.000
375	A	378	PHE	0	0.008	0.011	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	379	ALA	0	-0.087	-0.037	42.643	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.935	-0.985	44.711	-0.039	-0.039	0.000	0.000	0.000	0.000
378	A	381	VAL	0	0.016	0.008	46.393	0.000	0.000	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.747	-0.885	48.677	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	383	GLN	0	-0.039	-0.029	50.659	0.002	0.002	0.000	0.000	0.000	0.000
381	A	384	HIS	0	-0.083	-0.040	50.125	0.003	0.003	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.015	-0.003	50.626	0.001	0.001	0.000	0.000	0.000	0.000
383	A	386	ASN	0	-0.044	-0.005	45.724	0.002	0.002	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.016	-0.004	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	388	GLY	0	0.034	0.022	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	389	VAL	0	-0.046	-0.043	37.922	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	HIS	0	0.019	0.026	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	LYS	1	0.852	0.922	35.147	0.058	0.058	0.000	0.000	0.000	0.000
389	A	392	PHE	0	0.000	0.006	38.379	0.004	0.004	0.000	0.000	0.000	0.000
390	A	393	ASN	0	-0.022	-0.014	40.654	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	394	GLY	0	0.001	-0.001	39.886	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	395	LYS	1	0.854	0.956	35.515	0.083	0.083	0.000	0.000	0.000	0.000
393	A	396	ILE	0	-0.004	-0.005	31.333	0.006	0.006	0.000	0.000	0.000	0.000
394	A	397	MET	0	-0.057	-0.030	33.625	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.016	0.008	31.894	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	399	THR	0	-0.017	-0.021	32.344	0.003	0.003	0.000	0.000	0.000	0.000
397	A	400	GLY	0	0.013	0.008	31.469	0.003	0.003	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.036	0.005	32.502	0.002	0.002	0.000	0.000	0.000	0.000
399	A	402	PHE	0	0.014	0.003	34.104	0.004	0.004	0.000	0.000	0.000	0.000
400	A	403	ILE	0	0.023	0.013	35.003	0.003	0.003	0.000	0.000	0.000	0.000
401	A	404	ASP	-1	-0.791	-0.894	32.842	-0.017	-0.017	0.000	0.000	0.000	0.000
402	A	405	ILE	0	0.002	0.012	35.879	0.004	0.004	0.000	0.000	0.000	0.000
403	A	406	SER	0	-0.033	-0.023	38.999	0.003	0.003	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.021	0.005	38.939	0.001	0.001	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.014	-0.015	40.191	0.001	0.001	0.000	0.000	0.000	0.000
406	A	409	SER	0	-0.024	-0.017	41.891	0.002	0.002	0.000	0.000	0.000	0.000
407	A	410	LYS	1	0.906	0.959	44.109	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	411	LYS	1	0.842	0.933	47.798	0.006	0.006	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.009	-0.006	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	413	ILE	0	-0.008	-0.005	47.252	0.000	0.000	0.000	0.000	0.000	0.000
411	A	414	PHE	0	0.008	0.012	43.644	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	415	CYS	0	-0.044	-0.018	47.288	0.001	0.001	0.000	0.000	0.000	0.000
413	A	416	GLY	0	0.010	-0.019	47.616	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	417	THR	0	-0.075	-0.051	49.700	0.001	0.001	0.000	0.000	0.000	0.000
415	A	418	LEU	0	0.024	0.026	51.955	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	419	THR	0	0.000	-0.007	53.692	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	420	ALA	0	0.009	0.008	49.749	0.000	0.000	0.000	0.000	0.000	0.000
418	A	421	GLY	0	-0.006	0.003	51.280	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	SER	0	-0.039	-0.037	52.083	0.000	0.000	0.000	0.000	0.000	0.000
420	A	423	LEU	0	0.033	0.044	53.962	0.001	0.001	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.881	0.935	55.490	0.030	0.030	0.000	0.000	0.000	0.000
422	A	425	THR	0	0.028	0.011	57.852	0.001	0.001	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.930	-0.968	59.651	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	427	ILE	0	-0.029	-0.006	59.597	0.000	0.000	0.000	0.000	0.000	0.000
425	A	428	ALA	0	0.011	0.005	63.607	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	ASP	-1	-0.933	-0.970	67.326	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	430	GLY	0	-0.028	-0.008	66.839	0.001	0.001	0.000	0.000	0.000	0.000
428	A	431	LYS	1	0.895	0.950	67.158	0.014	0.014	0.000	0.000	0.000	0.000
429	A	432	LEU	0	-0.003	-0.006	60.444	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	433	ASN	0	0.001	0.001	63.996	0.000	0.000	0.000	0.000	0.000	0.000
431	A	434	ILE	0	0.006	0.005	60.612	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	435	VAL	0	-0.014	0.011	62.246	0.000	0.000	0.000	0.000	0.000	0.000
433	A	436	GLN	0	-0.055	-0.048	58.460	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	437	GLU	-1	-0.686	-0.793	58.806	-0.025	-0.025	0.000	0.000	0.000	0.000
435	A	438	GLY	0	-0.041	-0.011	55.243	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	439	ARG	1	0.872	0.919	51.943	0.039	0.039	0.000	0.000	0.000	0.000
437	A	440	VAL	0	-0.021	-0.008	49.981	0.000	0.000	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.909	0.962	53.172	0.026	0.026	0.000	0.000	0.000	0.000
439	A	442	LYS	1	0.906	0.961	46.615	0.035	0.035	0.000	0.000	0.000	0.000
440	A	443	PHE	0	0.001	0.019	50.335	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	ILE	0	0.022	0.007	47.921	0.001	0.001	0.000	0.000	0.000	0.000
442	A	445	ARG	1	0.899	0.931	52.541	0.023	0.023	0.000	0.000	0.000	0.000
443	A	446	GLU	-1	-0.829	-0.920	49.040	-0.022	-0.022	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.051	-0.002	44.184	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	448	PRO	0	-0.020	0.004	42.928	0.001	0.001	0.000	0.000	0.000	0.000
446	A	449	GLU	-1	-0.817	-0.914	37.218	-0.055	-0.055	0.000	0.000	0.000	0.000
447	A	450	ILE	0	0.012	0.023	41.022	0.000	0.000	0.000	0.000	0.000	0.000
448	A	451	THR	0	-0.011	-0.034	37.449	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	452	PHE	0	0.013	0.000	39.626	0.001	0.001	0.000	0.000	0.000	0.000
450	A	453	SER	0	0.034	0.026	42.426	0.000	0.000	0.000	0.000	0.000	0.000
451	A	454	GLY	0	0.058	0.019	44.824	0.002	0.002	0.000	0.000	0.000	0.000
452	A	455	LYS	1	0.955	0.974	47.714	0.012	0.012	0.000	0.000	0.000	0.000
453	A	456	ILE	0	0.016	0.005	42.935	0.001	0.001	0.000	0.000	0.000	0.000
454	A	457	ALA	0	0.018	0.004	46.328	0.002	0.002	0.000	0.000	0.000	0.000
455	A	458	LEU	0	-0.010	-0.001	47.348	0.001	0.001	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.918	-0.958	47.943	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	460	ARG	1	0.791	0.897	40.395	0.006	0.006	0.000	0.000	0.000	0.000
458	A	461	GLY	0	-0.027	0.004	47.973	0.001	0.001	0.000	0.000	0.000	0.000
459	A	462	LEU	0	-0.072	-0.029	45.187	0.000	0.000	0.000	0.000	0.000	0.000
460	A	463	ASP	-1	-0.816	-0.866	49.770	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	464	VAL	0	0.004	0.005	48.684	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	465	ARG	1	0.731	0.820	50.840	0.010	0.010	0.000	0.000	0.000	0.000
463	A	466	TYR	0	-0.014	-0.022	49.073	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	467	ILE	0	-0.011	-0.004	51.770	0.001	0.001	0.000	0.000	0.000	0.000
465	A	468	THR	0	-0.041	-0.036	52.304	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	469	GLU	-1	-0.813	-0.939	54.629	-0.022	-0.022	0.000	0.000	0.000	0.000
467	A	470	ARG	1	0.784	0.850	56.937	0.024	0.024	0.000	0.000	0.000	0.000
468	A	471	ALA	0	0.020	0.010	58.246	0.001	0.001	0.000	0.000	0.000	0.000
469	A	472	VAL	0	-0.003	0.020	56.206	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	473	PHE	0	0.032	0.000	55.187	0.001	0.001	0.000	0.000	0.000	0.000
471	A	474	THR	0	-0.008	-0.015	55.161	0.000	0.000	0.000	0.000	0.000	0.000
472	A	475	LEU	0	-0.021	0.011	50.470	0.000	0.000	0.000	0.000	0.000	0.000
473	A	476	LYS	1	0.935	0.971	54.461	0.009	0.009	0.000	0.000	0.000	0.000
474	A	477	GLU	-1	-0.861	-0.950	55.002	-0.008	-0.008	0.000	0.000	0.000	0.000
475	A	478	ASP	-1	-0.913	-0.930	56.837	-0.010	-0.010	0.000	0.000	0.000	0.000
476	A	479	GLY	0	0.048	0.032	55.624	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	480	LEU	0	-0.047	-0.022	52.727	0.001	0.001	0.000	0.000	0.000	0.000
478	A	481	HIS	0	-0.038	-0.029	56.685	0.000	0.000	0.000	0.000	0.000	0.000
479	A	482	LEU	0	-0.042	-0.023	59.084	0.000	0.000	0.000	0.000	0.000	0.000
480	A	483	ILE	0	-0.021	-0.032	58.628	0.001	0.001	0.000	0.000	0.000	0.000
481	A	484	GLU	-1	-0.810	-0.895	60.750	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	485	ILE	0	0.044	0.016	61.743	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	486	ALA	0	0.008	0.011	61.906	0.001	0.001	0.000	0.000	0.000	0.000
484	A	487	PRO	0	0.011	0.005	63.871	0.000	0.000	0.000	0.000	0.000	0.000
485	A	488	GLY	0	-0.006	-0.016	66.323	0.000	0.000	0.000	0.000	0.000	0.000
486	A	489	VAL	0	-0.015	0.014	63.079	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	490	ASP	-1	-0.880	-0.940	66.449	-0.015	-0.015	0.000	0.000	0.000	0.000
488	A	491	LEU	0	0.026	0.002	64.914	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	492	GLN	0	-0.027	-0.024	65.430	0.000	0.000	0.000	0.000	0.000	0.000
490	A	493	LYS	1	0.925	0.951	65.914	0.016	0.016	0.000	0.000	0.000	0.000
491	A	494	ASP	-1	-0.852	-0.920	63.344	-0.020	-0.020	0.000	0.000	0.000	0.000
492	A	495	ILE	0	-0.019	-0.019	60.349	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	496	LEU	0	-0.006	0.001	60.955	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	497	ASP	-1	-0.868	-0.922	61.935	-0.019	-0.019	0.000	0.000	0.000	0.000
495	A	498	LYS	1	0.791	0.904	58.942	0.023	0.023	0.000	0.000	0.000	0.000
496	A	499	MET	0	-0.027	0.012	56.587	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	500	ASP	-1	-0.869	-0.940	55.166	-0.027	-0.027	0.000	0.000	0.000	0.000
498	A	501	PHE	0	-0.029	-0.029	53.585	0.000	0.000	0.000	0.000	0.000	0.000
499	A	502	THR	0	0.006	0.002	58.169	0.000	0.000	0.000	0.000	0.000	0.000
500	A	503	PRO	0	-0.005	0.014	59.065	0.000	0.000	0.000	0.000	0.000	0.000
501	A	504	VAL	0	0.054	0.033	60.405	0.000	0.000	0.000	0.000	0.000	0.000
502	A	505	ILE	0	-0.026	-0.018	62.366	0.000	0.000	0.000	0.000	0.000	0.000
503	A	506	SER	0	0.006	0.010	63.517	0.001	0.001	0.000	0.000	0.000	0.000
504	A	507	PRO	0	0.015	-0.005	65.416	0.000	0.000	0.000	0.000	0.000	0.000
505	A	508	GLU	-1	-0.986	-0.992	66.415	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	509	LEU	0	-0.069	-0.013	64.629	0.000	0.000	0.000	0.000	0.000	0.000
507	A	510	LYS	1	0.963	0.991	63.944	0.009	0.009	0.000	0.000	0.000	0.000
508	A	511	LEU	0	0.002	-0.012	65.853	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	512	MET	0	-0.066	-0.023	58.821	0.000	0.000	0.000	0.000	0.000	0.000
510	A	513	ASP	-1	-0.820	-0.922	63.208	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	514	GLU	-1	-0.835	-0.934	64.136	-0.010	-0.010	0.000	0.000	0.000	0.000
512	A	515	ARG	1	0.840	0.926	63.616	0.008	0.008	0.000	0.000	0.000	0.000
513	A	516	LEU	0	-0.050	-0.016	58.759	0.000	0.000	0.000	0.000	0.000	0.000
514	A	517	PHE	0	-0.021	-0.015	61.167	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	518	ILE	0	0.041	0.020	63.648	0.000	0.000	0.000	0.000	0.000	0.000
516	A	519	ASP	-1	-0.963	-0.973	62.107	-0.017	-0.017	0.000	0.000	0.000	0.000
517	A	520	ALA	0	-0.012	-0.014	63.812	0.000	0.000	0.000	0.000	0.000	0.000
518	A	521	ALA	0	0.020	0.012	61.940	0.000	0.000	0.000	0.000	0.000	0.000
519	A	522	MET	0	-0.055	-0.020	60.274	0.000	0.000	0.000	0.000	0.000	0.000
520	A	523	GLY	0	-0.008	0.002	63.054	0.001	0.001	0.000	0.000	0.000	0.000
521	A	524	PHE	0	-0.062	-0.031	56.610	0.001	0.001	0.000	0.000	0.000	0.000
522	A	525	VAL	0	0.044	0.022	60.643	0.000	0.000	0.000	0.000	0.000	0.000
523	A	526	LEU	0	-0.026	-0.009	53.988	0.000	0.000	0.000	0.000	0.000	0.000
524	A	527	PRO	0	-0.022	-0.007	57.792	0.001	0.001	0.000	0.000	0.000	0.000
525	A	528	GLU	-1	-0.901	-0.948	57.124	0.003	0.003	0.000	0.000	0.000	0.000
526	A	529	ALA	0	-0.025	-0.008	56.205	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)