FMO DATABASE

FMODB ID: JLJ99

Calculation Name: 2ET6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ET6

Chain ID: A

ChEMBL ID:

UniProt ID: P22414

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	582
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12577640.177644
FMO2-HF: Nuclear repulsion	12358078.758266
FMO2-HF: Total energy	-219561.419378
FMO2-MP2: Total energy	-220212.226032

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-4.677	-2.107	0.144	-1.482	-1.232	-0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.009

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	4	VAL	0	-0.058	-0.045	3.014	-1.784	0.786	0.144	-1.482	-1.232	-0.004
4	A	5	ASP	-1	-0.830	-0.898	4.891	0.850	0.850	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.013	-0.011	6.182	0.217	0.217	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.871	0.932	8.576	-0.145	-0.145	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.880	-0.934	10.302	0.385	0.385	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.808	0.908	9.282	-0.328	-0.328	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.020	0.007	14.501	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.002	-0.004	16.261	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.001	0.012	19.256	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.014	-0.001	19.662	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.044	0.030	23.938	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.028	-0.001	27.630	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.028	-0.017	25.254	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.051	0.015	26.781	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.021	-0.022	29.259	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.011	-0.008	28.032	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.015	0.008	24.755	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.085	0.042	23.660	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.823	0.921	23.576	0.173	0.173	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.011	-0.027	18.857	0.013	0.013	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.029	-0.004	19.225	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.003	-0.008	18.491	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.003	0.005	19.115	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.782	-0.861	15.409	-0.562	-0.562	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.007	-0.014	14.087	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.010	0.001	14.189	0.018	0.018	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.832	0.897	14.108	0.550	0.550	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.031	-0.003	8.989	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.001	0.007	10.422	0.068	0.068	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.001	0.015	12.817	0.128	0.128	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.816	0.900	14.348	-0.148	-0.148	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.002	-0.002	18.089	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.010	-0.004	20.443	0.018	0.018	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.002	-0.001	23.814	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.028	-0.041	25.689	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.870	-0.933	28.685	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.064	-0.023	31.465	0.014	0.014	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.914	0.956	33.003	0.071	0.071	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.009	-0.003	32.950	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.063	0.021	29.261	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.791	-0.887	28.581	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.030	0.002	29.505	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	VAL	0	-0.001	0.003	24.131	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	58	VAL	0	-0.004	-0.002	24.883	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.871	-0.942	25.636	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	60	GLU	-1	-0.862	-0.922	24.784	-0.170	-0.170	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.017	-0.009	20.159	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.002	0.007	21.575	0.004	0.004	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.920	0.967	23.620	0.119	0.119	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.075	-0.038	20.648	0.015	0.015	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.011	0.016	19.465	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.008	0.010	17.628	0.015	0.015	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.052	-0.035	18.184	0.031	0.031	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.001	-0.005	19.538	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.021	-0.004	22.317	0.017	0.017	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.020	0.022	25.834	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.762	-0.863	28.650	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	72	TYR	0	-0.006	-0.034	30.518	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	73	ASN	0	-0.053	-0.027	32.450	0.004	0.004	0.000	0.000	0.000	0.000
62	A	74	ASN	0	0.044	0.015	34.012	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	75	VAL	0	0.045	0.017	31.525	0.004	0.004	0.000	0.000	0.000	0.000
64	A	76	LEU	0	-0.042	-0.023	33.564	0.001	0.001	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.882	-0.920	35.757	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.050	0.000	31.589	0.002	0.002	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.851	-0.930	30.921	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	80	LYS	1	0.820	0.892	32.050	0.030	0.030	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.011	0.019	27.638	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.022	-0.019	26.779	0.002	0.002	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.865	-0.905	27.979	0.024	0.024	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.023	-0.029	27.548	0.015	0.015	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.010	0.009	23.812	0.008	0.008	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.018	-0.012	24.845	0.016	0.016	0.000	0.000	0.000	0.000
75	A	87	LYS	1	0.777	0.870	26.546	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.040	-0.016	25.111	0.011	0.011	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.001	-0.018	20.912	0.012	0.012	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.004	0.015	21.899	0.022	0.022	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.063	-0.057	20.374	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.026	0.009	21.153	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	93	HIS	0	-0.010	0.014	16.479	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	94	VAL	0	0.006	0.000	15.603	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	95	ILE	0	-0.020	-0.003	18.926	0.017	0.017	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.017	0.009	18.472	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	97	ASN	0	0.003	-0.015	22.589	0.024	0.024	0.000	0.000	0.000	0.000
86	A	98	ASN	0	-0.030	-0.029	25.059	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	99	ALA	0	-0.017	0.010	27.041	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.016	-0.009	30.484	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	101	ILE	0	-0.029	-0.010	33.672	0.003	0.003	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.045	0.030	36.431	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.893	0.932	39.637	0.093	0.093	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.802	-0.870	41.322	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.049	-0.023	44.068	0.005	0.005	0.000	0.000	0.000	0.000
94	A	106	SER	0	0.038	0.020	46.940	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	107	MET	0	0.009	0.002	48.712	0.002	0.002	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.901	0.961	50.655	0.071	0.071	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.889	0.950	49.475	0.085	0.085	0.000	0.000	0.000	0.000
98	A	110	MET	0	-0.039	0.006	45.706	0.000	0.000	0.000	0.000	0.000	0.000
99	A	111	THR	0	0.027	-0.018	49.512	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.776	-0.893	48.500	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.934	0.964	47.450	0.050	0.050	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.804	-0.877	45.423	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	115	TYR	0	0.001	-0.008	43.055	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.836	0.907	42.545	0.057	0.057	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.019	0.016	41.231	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	VAL	0	-0.018	-0.001	38.402	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	119	ILE	0	0.017	0.003	37.826	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.811	-0.890	37.566	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.025	-0.012	34.683	0.000	0.000	0.000	0.000	0.000	0.000
110	A	122	HIS	0	-0.016	-0.010	33.260	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	123	LEU	0	-0.018	0.004	32.575	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	124	ASN	0	-0.019	-0.021	33.882	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	GLY	0	0.056	0.029	33.641	0.007	0.007	0.000	0.000	0.000	0.000
114	A	126	ALA	0	0.034	0.031	29.707	0.003	0.003	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.034	-0.011	30.064	0.005	0.005	0.000	0.000	0.000	0.000
116	A	128	ALA	0	-0.001	0.004	31.881	0.007	0.007	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.045	0.024	26.905	0.010	0.010	0.000	0.000	0.000	0.000
118	A	130	THR	0	-0.018	-0.019	26.279	0.004	0.004	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.781	0.891	28.124	0.029	0.029	0.000	0.000	0.000	0.000
120	A	132	ALA	0	-0.001	0.002	30.187	0.012	0.012	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.037	0.022	24.736	0.013	0.013	0.000	0.000	0.000	0.000
122	A	134	TRP	0	-0.023	0.000	25.745	0.017	0.017	0.000	0.000	0.000	0.000
123	A	135	PRO	0	-0.001	-0.002	26.887	0.012	0.012	0.000	0.000	0.000	0.000
124	A	136	TYR	0	-0.003	-0.002	24.495	0.020	0.020	0.000	0.000	0.000	0.000
125	A	137	PHE	0	0.028	0.018	21.182	0.019	0.019	0.000	0.000	0.000	0.000
126	A	138	GLN	0	-0.011	-0.019	22.995	0.019	0.019	0.000	0.000	0.000	0.000
127	A	139	LYS	1	0.887	0.949	25.503	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	140	GLN	0	-0.069	-0.042	19.980	0.037	0.037	0.000	0.000	0.000	0.000
129	A	141	LYS	1	0.895	0.965	20.472	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.072	0.045	13.795	0.035	0.035	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.036	0.024	18.706	0.004	0.004	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.801	0.929	13.994	0.177	0.177	0.000	0.000	0.000	0.000
133	A	145	ILE	0	0.014	0.004	18.790	0.017	0.017	0.000	0.000	0.000	0.000
134	A	146	VAL	0	0.032	0.022	19.083	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	147	ASN	0	-0.029	-0.020	22.198	0.018	0.018	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.005	-0.002	25.566	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	149	SER	0	0.009	-0.009	26.855	0.025	0.025	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.010	-0.020	29.740	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	151	PRO	0	0.102	0.045	30.811	0.010	0.010	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.005	0.011	33.471	0.009	0.009	0.000	0.000	0.000	0.000
141	A	153	GLY	0	-0.034	-0.010	34.300	0.011	0.011	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.000	0.010	30.275	0.008	0.008	0.000	0.000	0.000	0.000
143	A	155	TYR	0	-0.043	-0.032	32.543	0.013	0.013	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.037	0.032	37.879	0.009	0.009	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.034	-0.059	39.169	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	158	PHE	0	0.019	0.012	41.272	0.007	0.007	0.000	0.000	0.000	0.000
147	A	159	GLY	0	-0.028	-0.013	43.936	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	160	GLN	0	-0.029	-0.025	38.669	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.087	0.042	41.181	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	162	ASN	0	-0.035	-0.015	42.054	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	163	TYR	0	0.023	-0.004	33.796	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.040	0.024	36.909	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	165	SER	0	-0.010	-0.016	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	166	ALA	0	0.001	-0.006	36.370	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.834	0.928	30.415	0.173	0.173	0.000	0.000	0.000	0.000
156	A	168	SER	0	0.030	0.020	32.778	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	169	ALA	0	-0.025	-0.012	34.378	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.056	-0.033	29.796	0.003	0.003	0.000	0.000	0.000	0.000
159	A	171	LEU	0	-0.007	0.026	29.669	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.115	0.056	30.225	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	173	PHE	0	-0.055	-0.019	30.056	0.010	0.010	0.000	0.000	0.000	0.000
162	A	174	ALA	0	0.040	0.015	26.052	0.008	0.008	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.765	-0.887	26.958	-0.146	-0.146	0.000	0.000	0.000	0.000
164	A	176	THR	0	-0.047	-0.033	28.940	0.014	0.014	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.066	-0.026	26.266	0.013	0.013	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.006	0.010	24.712	0.012	0.012	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.768	0.872	25.696	0.119	0.119	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.825	-0.913	28.679	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	181	GLY	0	0.000	-0.010	24.920	0.018	0.018	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.069	0.042	22.952	0.018	0.018	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.921	0.962	22.921	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	184	TYR	0	-0.100	-0.056	23.641	0.022	0.022	0.000	0.000	0.000	0.000
173	A	185	ASN	0	-0.005	-0.010	18.109	0.001	0.001	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.058	-0.005	18.808	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.748	0.871	16.601	0.172	0.172	0.000	0.000	0.000	0.000
176	A	188	ALA	0	0.004	-0.001	20.479	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	189	ASN	0	-0.004	-0.007	19.681	0.010	0.010	0.000	0.000	0.000	0.000
178	A	190	ALA	0	-0.001	-0.002	23.166	0.018	0.018	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.002	0.009	21.774	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.000	-0.010	25.082	0.029	0.029	0.000	0.000	0.000	0.000
181	A	193	PRO	0	-0.013	0.002	25.853	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	194	LEU	0	0.007	0.001	27.541	0.026	0.026	0.000	0.000	0.000	0.000
183	A	195	ALA	0	-0.002	0.002	30.058	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.886	0.934	29.416	0.260	0.260	0.000	0.000	0.000	0.000
185	A	197	SER	0	-0.035	-0.029	34.379	0.013	0.013	0.000	0.000	0.000	0.000
186	A	198	ARG	1	1.038	1.002	37.885	0.121	0.121	0.000	0.000	0.000	0.000
187	A	199	MET	0	0.001	0.040	39.276	0.000	0.000	0.000	0.000	0.000	0.000
188	A	200	THR	0	0.028	0.007	33.820	0.004	0.004	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.935	-0.972	37.183	-0.156	-0.156	0.000	0.000	0.000	0.000
190	A	202	SER	0	-0.101	-0.052	38.957	0.003	0.003	0.000	0.000	0.000	0.000
191	A	203	ILE	0	-0.025	-0.010	36.915	0.004	0.004	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.022	0.001	32.050	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.036	0.032	34.267	0.007	0.007	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.037	-0.004	34.401	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	207	PRO	0	0.067	0.031	31.255	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	208	MET	0	-0.016	0.001	29.649	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	209	LEU	0	-0.015	-0.015	30.134	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.955	-0.984	29.724	-0.246	-0.246	0.000	0.000	0.000	0.000
199	A	211	LYS	1	0.907	0.958	23.531	0.447	0.447	0.000	0.000	0.000	0.000
200	A	212	LEU	0	-0.019	0.013	26.181	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	213	GLY	0	-0.017	-0.010	26.429	0.033	0.033	0.000	0.000	0.000	0.000
202	A	214	PRO	0	-0.009	-0.018	23.937	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	215	GLU	-1	-0.748	-0.837	19.516	-0.612	-0.612	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.848	0.901	19.908	0.508	0.508	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.024	-0.002	21.269	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.002	-0.010	18.001	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.013	0.019	15.109	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	220	LEU	0	0.058	0.036	14.858	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.021	-0.004	16.978	0.022	0.022	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.001	0.011	12.733	0.045	0.045	0.000	0.000	0.000	0.000
211	A	223	TYR	0	0.022	-0.012	10.160	0.205	0.205	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.039	-0.012	13.333	0.055	0.055	0.000	0.000	0.000	0.000
213	A	225	SER	0	-0.022	-0.033	15.009	0.121	0.121	0.000	0.000	0.000	0.000
214	A	226	SER	0	-0.046	-0.026	9.689	0.064	0.064	0.000	0.000	0.000	0.000
215	A	227	ALA	0	-0.005	-0.013	9.319	0.074	0.074	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.770	-0.869	6.860	-2.562	-2.562	0.000	0.000	0.000	0.000
217	A	229	ASN	0	-0.025	0.004	10.139	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.785	-0.897	13.482	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	231	LEU	0	0.007	0.023	16.342	0.078	0.078	0.000	0.000	0.000	0.000
220	A	232	THR	0	0.040	0.010	19.032	0.006	0.006	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.005	0.000	21.797	0.008	0.008	0.000	0.000	0.000	0.000
222	A	234	GLN	0	-0.029	0.000	22.716	0.002	0.002	0.000	0.000	0.000	0.000
223	A	235	PHE	0	0.008	0.001	24.658	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	236	PHE	0	0.031	0.010	20.802	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.749	-0.824	25.047	-0.248	-0.248	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.026	-0.018	22.532	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.005	-0.011	25.182	0.035	0.035	0.000	0.000	0.000	0.000
228	A	240	ALA	0	0.009	0.007	26.262	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.043	0.027	22.171	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	242	PHE	0	-0.001	0.016	22.114	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	243	TYR	0	-0.058	-0.054	19.506	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	244	ALA	0	0.068	0.032	22.592	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	245	GLN	0	-0.016	-0.008	22.987	0.002	0.002	0.000	0.000	0.000	0.000
234	A	246	ILE	0	-0.056	-0.028	24.666	0.014	0.014	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.886	0.958	27.295	0.231	0.231	0.000	0.000	0.000	0.000
236	A	248	TRP	0	-0.005	-0.019	30.049	0.005	0.005	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.746	-0.844	33.031	-0.170	-0.170	0.000	0.000	0.000	0.000
238	A	250	ARG	1	0.701	0.841	35.652	0.105	0.105	0.000	0.000	0.000	0.000
239	A	251	SER	0	0.011	0.000	38.934	0.000	0.000	0.000	0.000	0.000	0.000
240	A	252	GLY	0	0.061	0.029	41.766	0.003	0.003	0.000	0.000	0.000	0.000
241	A	253	GLY	0	-0.029	-0.005	43.223	0.005	0.005	0.000	0.000	0.000	0.000
242	A	254	VAL	0	-0.025	-0.013	46.334	0.002	0.002	0.000	0.000	0.000	0.000
243	A	255	LEU	0	-0.020	-0.008	49.197	0.001	0.001	0.000	0.000	0.000	0.000
244	A	256	PHE	0	0.020	0.012	52.108	0.000	0.000	0.000	0.000	0.000	0.000
245	A	257	LYS	1	0.847	0.936	55.479	0.038	0.038	0.000	0.000	0.000	0.000
246	A	258	PRO	0	-0.022	-0.008	55.281	0.001	0.001	0.000	0.000	0.000	0.000
247	A	259	ASP	-1	-0.853	-0.923	57.606	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	260	GLN	0	0.011	-0.012	61.379	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.013	-0.012	62.581	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	262	PHE	0	-0.037	-0.007	53.926	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	263	THR	0	-0.018	-0.042	59.993	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	ALA	0	0.046	0.010	59.385	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	265	GLU	-1	-0.783	-0.851	59.858	-0.046	-0.046	0.000	0.000	0.000	0.000
254	A	266	VAL	0	0.009	0.001	59.021	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.004	0.001	54.623	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	268	ALA	0	-0.011	-0.013	56.312	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	269	LYS	1	0.733	0.847	57.993	0.048	0.048	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.787	0.861	53.571	0.061	0.061	0.000	0.000	0.000	0.000
259	A	271	PHE	0	0.012	0.011	51.224	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	272	SER	0	0.010	-0.017	51.429	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.776	-0.856	49.867	-0.071	-0.071	0.000	0.000	0.000	0.000
262	A	274	ILE	0	-0.043	0.001	47.539	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	275	LEU	0	-0.034	-0.021	45.589	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.833	-0.890	45.504	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	277	TYR	0	-0.034	-0.049	39.744	0.000	0.000	0.000	0.000	0.000	0.000
266	A	278	ASP	-1	-0.807	-0.853	42.155	-0.106	-0.106	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.796	-0.905	40.647	-0.109	-0.109	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.055	-0.045	43.377	0.006	0.006	0.000	0.000	0.000	0.000
269	A	281	ARG	1	0.938	0.947	44.297	0.080	0.080	0.000	0.000	0.000	0.000
270	A	282	LYS	1	0.815	0.922	45.398	0.096	0.096	0.000	0.000	0.000	0.000
271	A	283	PRO	0	0.020	0.017	45.580	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.900	-0.958	41.719	-0.071	-0.071	0.000	0.000	0.000	0.000
273	A	285	TYR	0	-0.059	-0.062	41.994	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.070	-0.041	43.977	0.002	0.002	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.820	0.916	40.079	0.093	0.093	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.040	-0.045	38.104	0.005	0.005	0.000	0.000	0.000	0.000
277	A	289	GLN	0	0.003	0.002	36.133	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	290	TYR	0	-0.010	-0.027	31.330	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	291	PRO	0	-0.043	-0.004	31.936	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	292	PHE	0	0.065	0.028	30.554	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	293	MET	0	-0.030	-0.012	32.574	0.009	0.009	0.000	0.000	0.000	0.000
282	A	294	LEU	0	0.040	0.029	36.122	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	295	ASN	0	0.077	0.047	39.151	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.769	-0.854	41.433	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	297	TYR	0	0.020	-0.018	42.952	0.001	0.001	0.000	0.000	0.000	0.000
286	A	298	ALA	0	-0.011	0.013	45.801	0.003	0.003	0.000	0.000	0.000	0.000
287	A	299	THR	0	-0.007	-0.040	44.620	0.004	0.004	0.000	0.000	0.000	0.000
288	A	300	LEU	0	-0.011	0.003	44.479	0.002	0.002	0.000	0.000	0.000	0.000
289	A	301	THR	0	-0.030	-0.031	48.309	0.002	0.002	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.044	-0.023	50.626	0.002	0.002	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.767	-0.848	49.357	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	304	ALA	0	0.000	0.004	52.197	0.001	0.001	0.000	0.000	0.000	0.000
293	A	305	ARG	1	0.782	0.873	53.991	0.040	0.040	0.000	0.000	0.000	0.000
294	A	306	LYS	1	0.822	0.901	52.550	0.042	0.042	0.000	0.000	0.000	0.000
295	A	307	LEU	0	0.002	0.031	54.624	0.001	0.001	0.000	0.000	0.000	0.000
296	A	308	PRO	0	0.025	0.018	58.402	0.002	0.002	0.000	0.000	0.000	0.000
297	A	309	ALA	0	0.006	-0.013	60.850	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	310	ASN	0	-0.030	-0.019	58.688	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.755	-0.850	61.634	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	312	ALA	0	0.032	0.021	62.716	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	313	SER	0	-0.055	-0.053	64.641	0.000	0.000	0.000	0.000	0.000	0.000
302	A	314	GLY	0	0.009	-0.008	65.180	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	315	ALA	0	-0.022	0.007	63.314	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	316	PRO	0	0.013	0.010	60.743	0.001	0.001	0.000	0.000	0.000	0.000
305	A	317	THR	0	-0.006	-0.008	64.019	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	VAL	0	-0.015	0.013	61.324	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	319	SER	0	-0.026	-0.026	64.333	0.002	0.002	0.000	0.000	0.000	0.000
308	A	320	LEU	0	0.002	-0.005	61.252	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	321	LYS	1	0.893	0.934	65.400	0.037	0.037	0.000	0.000	0.000	0.000
310	A	322	ASP	-1	-0.877	-0.910	68.947	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	323	LYS	1	0.855	0.932	63.564	0.051	0.051	0.000	0.000	0.000	0.000
312	A	324	VAL	0	-0.022	-0.010	64.176	0.002	0.002	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.020	0.008	59.721	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	326	LEU	0	-0.024	0.010	58.173	0.002	0.002	0.000	0.000	0.000	0.000
315	A	327	ILE	0	-0.002	-0.004	56.310	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	328	THR	0	0.045	0.029	53.467	0.002	0.002	0.000	0.000	0.000	0.000
317	A	329	GLY	0	-0.016	-0.001	54.483	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	330	ALA	0	0.001	-0.002	55.533	0.000	0.000	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.082	0.049	58.497	0.001	0.001	0.000	0.000	0.000	0.000
320	A	332	ALA	0	-0.064	-0.040	57.751	0.002	0.002	0.000	0.000	0.000	0.000
321	A	333	GLY	0	-0.014	-0.010	55.859	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	334	LEU	0	0.026	0.008	51.390	0.001	0.001	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.062	0.035	55.501	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	336	LYS	1	0.803	0.912	56.586	0.029	0.029	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.774	-0.866	58.792	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	338	TYR	0	0.013	-0.001	51.881	0.000	0.000	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.013	0.012	58.655	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	340	LYS	1	0.834	0.892	61.367	0.031	0.031	0.000	0.000	0.000	0.000
329	A	341	TRP	0	-0.029	-0.029	60.533	0.000	0.000	0.000	0.000	0.000	0.000
330	A	342	PHE	0	0.009	-0.015	57.063	0.000	0.000	0.000	0.000	0.000	0.000
331	A	343	ALA	0	0.018	0.018	62.681	0.000	0.000	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.899	0.969	65.502	0.038	0.038	0.000	0.000	0.000	0.000
333	A	345	TYR	0	-0.072	-0.073	63.455	0.000	0.000	0.000	0.000	0.000	0.000
334	A	346	GLY	0	0.002	0.001	66.143	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	347	ALA	0	-0.008	0.013	64.499	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	LYS	1	0.849	0.928	66.488	0.038	0.038	0.000	0.000	0.000	0.000
337	A	349	VAL	0	-0.018	-0.015	62.496	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	350	VAL	0	0.008	0.003	62.712	0.002	0.002	0.000	0.000	0.000	0.000
339	A	351	VAL	0	0.004	-0.002	61.541	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	352	ASN	0	-0.027	-0.038	57.193	0.000	0.000	0.000	0.000	0.000	0.000
341	A	353	ASP	-1	-0.821	-0.934	57.960	-0.034	-0.034	0.000	0.000	0.000	0.000
342	A	354	PHE	0	-0.002	-0.006	54.657	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	LYS	1	0.849	0.945	56.814	0.025	0.025	0.000	0.000	0.000	0.000
344	A	356	ASP	-1	-0.780	-0.894	60.691	-0.023	-0.023	0.000	0.000	0.000	0.000
345	A	357	ALA	0	0.029	0.033	62.332	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	358	THR	0	-0.026	-0.025	64.132	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	LYS	1	0.946	0.984	65.340	0.022	0.022	0.000	0.000	0.000	0.000
348	A	360	THR	0	-0.039	-0.037	62.222	0.001	0.001	0.000	0.000	0.000	0.000
349	A	361	VAL	0	0.003	0.006	65.358	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	362	ASP	-1	-0.824	-0.905	68.005	-0.024	-0.024	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.867	-0.947	65.962	-0.026	-0.026	0.000	0.000	0.000	0.000
352	A	364	ILE	0	-0.026	-0.010	64.697	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	LYS	1	0.867	0.927	69.002	0.025	0.025	0.000	0.000	0.000	0.000
354	A	366	ALA	0	-0.045	-0.015	72.267	0.000	0.000	0.000	0.000	0.000	0.000
355	A	367	ALA	0	-0.057	-0.022	70.268	0.000	0.000	0.000	0.000	0.000	0.000
356	A	368	GLY	0	-0.007	0.003	72.306	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	369	GLY	0	-0.021	-0.005	70.434	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	370	GLU	-1	-0.798	-0.889	70.565	-0.030	-0.030	0.000	0.000	0.000	0.000
359	A	371	ALA	0	-0.001	-0.009	66.988	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	372	TRP	0	0.005	-0.009	66.974	0.002	0.002	0.000	0.000	0.000	0.000
361	A	373	PRO	0	0.040	0.029	65.573	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.720	-0.851	61.378	-0.036	-0.036	0.000	0.000	0.000	0.000
363	A	375	GLN	0	0.003	-0.005	61.558	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	376	HIS	1	0.825	0.909	59.739	0.035	0.035	0.000	0.000	0.000	0.000
365	A	377	ASP	-1	-0.837	-0.929	53.615	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	378	VAL	0	0.017	0.014	52.539	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	379	ALA	0	-0.041	-0.007	50.257	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	380	LYS	1	0.801	0.888	51.935	0.032	0.032	0.000	0.000	0.000	0.000
369	A	381	ASP	-1	-0.760	-0.872	54.737	-0.034	-0.034	0.000	0.000	0.000	0.000
370	A	382	SER	0	0.035	-0.003	54.470	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-0.845	-0.929	57.041	-0.046	-0.046	0.000	0.000	0.000	0.000
372	A	384	ALA	0	-0.020	-0.011	59.667	0.001	0.001	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.079	-0.019	57.124	0.001	0.001	0.000	0.000	0.000	0.000
374	A	386	ILE	0	0.027	0.003	58.172	0.001	0.001	0.000	0.000	0.000	0.000
375	A	387	LYS	1	0.818	0.894	61.550	0.034	0.034	0.000	0.000	0.000	0.000
376	A	388	ASN	0	-0.029	-0.022	64.434	0.002	0.002	0.000	0.000	0.000	0.000
377	A	389	VAL	0	-0.014	-0.006	61.954	0.001	0.001	0.000	0.000	0.000	0.000
378	A	390	ILE	0	-0.038	-0.005	64.350	0.001	0.001	0.000	0.000	0.000	0.000
379	A	391	ASP	-1	-0.811	-0.893	67.262	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	392	LYS	1	0.767	0.915	68.674	0.032	0.032	0.000	0.000	0.000	0.000
381	A	393	TYR	0	-0.065	-0.082	66.907	0.000	0.000	0.000	0.000	0.000	0.000
382	A	394	GLY	0	-0.001	0.013	69.740	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	395	THR	0	-0.016	-0.010	66.090	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	396	ILE	0	0.024	0.006	59.486	0.001	0.001	0.000	0.000	0.000	0.000
385	A	397	ASP	-1	-0.851	-0.908	61.665	-0.049	-0.049	0.000	0.000	0.000	0.000
386	A	398	ILE	0	-0.009	-0.007	57.774	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	399	LEU	0	-0.008	0.003	53.945	0.002	0.002	0.000	0.000	0.000	0.000
388	A	400	VAL	0	0.002	0.001	53.950	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	401	ASN	0	0.001	-0.010	50.307	0.006	0.006	0.000	0.000	0.000	0.000
390	A	402	ASN	0	-0.013	-0.035	50.181	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	403	ALA	0	-0.036	0.003	51.039	0.001	0.001	0.000	0.000	0.000	0.000
392	A	404	GLY	0	0.025	-0.010	48.505	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	405	ILE	0	-0.060	-0.018	46.854	0.004	0.004	0.000	0.000	0.000	0.000
394	A	406	LEU	0	0.051	0.038	44.362	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	407	ARG	1	0.883	0.919	43.384	0.031	0.031	0.000	0.000	0.000	0.000
396	A	408	ASP	-1	-0.784	-0.861	41.004	-0.039	-0.039	0.000	0.000	0.000	0.000
397	A	409	ARG	1	0.837	0.897	38.474	0.019	0.019	0.000	0.000	0.000	0.000
398	A	410	SER	0	0.007	0.016	34.134	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	411	PHE	0	0.049	0.012	29.202	0.004	0.004	0.000	0.000	0.000	0.000
400	A	412	ALA	0	0.014	0.005	31.499	0.001	0.001	0.000	0.000	0.000	0.000
401	A	413	LYS	1	0.916	0.942	32.818	-0.014	-0.014	0.000	0.000	0.000	0.000
402	A	414	MET	0	-0.058	0.012	35.971	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	415	SER	0	0.007	-0.024	36.983	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	416	LYS	1	0.920	0.920	39.036	0.044	0.044	0.000	0.000	0.000	0.000
405	A	417	GLN	0	0.026	0.027	40.248	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	418	GLU	-1	-0.749	-0.821	41.097	-0.020	-0.020	0.000	0.000	0.000	0.000
407	A	419	TRP	0	0.004	0.007	34.295	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	420	ASP	-1	-0.791	-0.885	40.381	-0.052	-0.052	0.000	0.000	0.000	0.000
409	A	421	SER	0	-0.056	-0.036	43.032	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	422	VAL	0	-0.022	-0.002	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	GLN	0	0.062	0.025	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	424	GLN	0	-0.018	-0.039	43.219	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	425	VAL	0	0.001	0.017	46.649	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	426	HIS	0	-0.017	-0.021	44.337	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	427	LEU	0	-0.022	0.006	40.516	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	428	ILE	0	-0.029	-0.016	43.281	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	429	GLY	0	0.043	0.024	46.597	0.000	0.000	0.000	0.000	0.000	0.000
418	A	430	THR	0	-0.014	-0.007	47.116	0.002	0.002	0.000	0.000	0.000	0.000
419	A	431	PHE	0	-0.001	0.008	46.612	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	432	ASN	0	-0.004	-0.018	48.641	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	433	LEU	0	0.037	0.020	51.600	0.001	0.001	0.000	0.000	0.000	0.000
422	A	434	SER	0	-0.012	-0.030	50.651	0.000	0.000	0.000	0.000	0.000	0.000
423	A	435	ARG	1	0.743	0.855	51.602	0.056	0.056	0.000	0.000	0.000	0.000
424	A	436	LEU	0	-0.039	-0.013	53.214	0.001	0.001	0.000	0.000	0.000	0.000
425	A	437	ALA	0	0.041	0.025	56.142	0.002	0.002	0.000	0.000	0.000	0.000
426	A	438	TRP	0	0.000	-0.002	51.176	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	PRO	0	-0.030	-0.021	56.229	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	440	TYR	0	0.037	0.018	59.113	0.001	0.001	0.000	0.000	0.000	0.000
429	A	441	PHE	0	0.000	0.008	55.656	0.000	0.000	0.000	0.000	0.000	0.000
430	A	442	VAL	0	-0.047	-0.038	56.319	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	443	GLU	-1	-0.998	-0.983	59.277	-0.049	-0.049	0.000	0.000	0.000	0.000
432	A	444	LYS	1	0.832	0.901	62.716	0.049	0.049	0.000	0.000	0.000	0.000
433	A	445	GLN	0	-0.047	-0.021	60.637	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	446	PHE	0	0.019	0.016	60.256	0.000	0.000	0.000	0.000	0.000	0.000
435	A	447	GLY	0	0.041	0.019	57.546	0.002	0.002	0.000	0.000	0.000	0.000
436	A	448	ARG	1	0.673	0.826	55.527	0.062	0.062	0.000	0.000	0.000	0.000
437	A	449	ILE	0	0.007	0.005	51.127	0.002	0.002	0.000	0.000	0.000	0.000
438	A	450	ILE	0	0.017	0.003	51.216	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	451	ASN	0	0.009	-0.008	46.965	0.007	0.007	0.000	0.000	0.000	0.000
440	A	452	ILE	0	0.018	0.020	47.404	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	453	THR	0	-0.006	-0.008	41.435	0.001	0.001	0.000	0.000	0.000	0.000
442	A	454	SER	0	0.015	-0.031	41.644	0.005	0.005	0.000	0.000	0.000	0.000
443	A	455	THR	0	0.076	0.042	39.764	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	456	SER	0	-0.011	-0.012	37.833	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	457	GLY	0	-0.030	-0.016	36.691	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	458	ILE	0	-0.040	-0.018	36.372	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	459	TYR	0	-0.011	-0.018	33.649	-0.008	-0.008	0.000	0.000	0.000	0.000
448	A	460	GLY	0	0.042	0.039	32.600	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	461	ASN	0	-0.048	-0.047	33.679	0.002	0.002	0.000	0.000	0.000	0.000
450	A	462	PHE	0	0.010	0.012	32.644	0.002	0.002	0.000	0.000	0.000	0.000
451	A	463	GLY	0	-0.028	-0.020	34.221	0.003	0.003	0.000	0.000	0.000	0.000
452	A	464	GLN	0	0.009	0.010	36.188	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	465	ALA	0	0.069	0.038	33.559	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	466	ASN	0	-0.007	-0.007	35.191	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	467	TYR	0	0.021	0.015	38.268	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	468	SER	0	0.008	-0.003	35.342	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	469	SER	0	0.038	-0.012	34.732	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	470	SER	0	-0.047	-0.040	36.466	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	471	LYS	1	0.855	0.935	40.221	0.063	0.063	0.000	0.000	0.000	0.000
460	A	472	ALA	0	0.054	0.050	35.658	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	473	GLY	0	0.003	0.013	37.804	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	474	ILE	0	-0.036	-0.021	39.143	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	475	LEU	0	0.021	0.027	37.140	0.001	0.001	0.000	0.000	0.000	0.000
464	A	476	GLY	0	0.031	0.019	38.933	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	477	LEU	0	-0.033	-0.017	39.659	0.000	0.000	0.000	0.000	0.000	0.000
466	A	478	SER	0	0.013	-0.016	43.132	0.004	0.004	0.000	0.000	0.000	0.000
467	A	479	LYS	1	0.925	0.977	37.382	0.143	0.143	0.000	0.000	0.000	0.000
468	A	480	THR	0	0.009	0.005	41.941	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	481	MET	0	-0.058	-0.030	44.239	0.004	0.004	0.000	0.000	0.000	0.000
470	A	482	ALA	0	0.017	0.013	46.282	0.004	0.004	0.000	0.000	0.000	0.000
471	A	483	ILE	0	-0.030	-0.006	42.599	0.003	0.003	0.000	0.000	0.000	0.000
472	A	484	GLU	-1	-0.813	-0.905	47.200	-0.091	-0.091	0.000	0.000	0.000	0.000
473	A	485	GLY	0	0.009	0.002	49.695	0.004	0.004	0.000	0.000	0.000	0.000
474	A	486	ALA	0	0.067	0.031	51.050	0.004	0.004	0.000	0.000	0.000	0.000
475	A	487	LYS	1	0.896	0.950	52.916	0.080	0.080	0.000	0.000	0.000	0.000
476	A	488	ASN	0	-0.070	-0.036	54.274	0.003	0.003	0.000	0.000	0.000	0.000
477	A	489	ASN	0	0.025	0.021	56.971	0.001	0.001	0.000	0.000	0.000	0.000
478	A	490	ILE	0	-0.005	0.023	53.607	0.002	0.002	0.000	0.000	0.000	0.000
479	A	491	LYS	1	0.805	0.904	52.532	0.068	0.068	0.000	0.000	0.000	0.000
480	A	492	VAL	0	0.008	0.002	48.290	0.003	0.003	0.000	0.000	0.000	0.000
481	A	493	ASN	0	-0.013	-0.002	47.817	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	494	ILE	0	-0.029	-0.010	42.386	0.004	0.004	0.000	0.000	0.000	0.000
483	A	495	VAL	0	0.011	0.007	46.180	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	496	ALA	0	-0.003	-0.005	42.667	0.002	0.002	0.000	0.000	0.000	0.000
485	A	497	PRO	0	-0.025	-0.013	44.705	0.000	0.000	0.000	0.000	0.000	0.000
486	A	498	HIS	0	-0.069	-0.028	45.516	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	499	ALA	0	0.015	-0.016	47.346	0.001	0.001	0.000	0.000	0.000	0.000
488	A	500	GLU	-1	-0.880	-0.922	49.143	-0.036	-0.036	0.000	0.000	0.000	0.000
489	A	501	THR	0	-0.058	-0.046	52.381	0.000	0.000	0.000	0.000	0.000	0.000
490	A	502	ALA	0	0.028	0.002	55.881	0.001	0.001	0.000	0.000	0.000	0.000
491	A	503	MET	0	0.006	0.029	51.720	0.001	0.001	0.000	0.000	0.000	0.000
492	A	513	LYS	1	0.954	0.970	58.459	0.031	0.031	0.000	0.000	0.000	0.000
493	A	514	ASN	0	-0.026	-0.030	55.034	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	515	LEU	0	0.005	0.013	52.324	0.000	0.000	0.000	0.000	0.000	0.000
495	A	516	TYR	0	0.040	0.010	48.917	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	517	HIS	0	0.032	0.032	52.987	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	518	ALA	0	0.071	0.031	55.128	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	519	ASP	-1	-0.828	-0.908	56.175	-0.039	-0.039	0.000	0.000	0.000	0.000
499	A	520	GLN	0	-0.079	-0.041	53.658	0.000	0.000	0.000	0.000	0.000	0.000
500	A	521	VAL	0	0.007	-0.004	51.248	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	522	ALA	0	0.011	-0.007	53.745	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	523	PRO	0	0.036	0.027	56.374	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	524	LEU	0	0.009	0.014	50.057	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	525	LEU	0	-0.044	-0.018	51.814	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	526	VAL	0	0.013	-0.002	55.099	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	527	TYR	0	0.073	0.038	55.131	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	528	LEU	0	-0.031	-0.015	51.022	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	529	GLY	0	-0.002	0.001	55.240	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	530	THR	0	-0.015	-0.025	58.163	0.001	0.001	0.000	0.000	0.000	0.000
510	A	531	ASP	-1	-0.815	-0.890	58.802	-0.056	-0.056	0.000	0.000	0.000	0.000
511	A	532	ASP	-1	-0.851	-0.936	59.336	-0.060	-0.060	0.000	0.000	0.000	0.000
512	A	533	VAL	0	-0.046	0.014	53.777	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	534	PRO	0	0.005	0.008	53.147	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	535	VAL	0	-0.014	-0.002	49.130	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	536	THR	0	0.030	0.000	48.968	0.005	0.005	0.000	0.000	0.000	0.000
516	A	537	GLY	0	-0.007	-0.012	45.483	-0.005	-0.005	0.000	0.000	0.000	0.000
517	A	538	GLU	-1	-0.815	-0.876	44.078	-0.119	-0.119	0.000	0.000	0.000	0.000
518	A	539	THR	0	-0.018	-0.007	40.954	0.004	0.004	0.000	0.000	0.000	0.000
519	A	540	PHE	0	0.004	-0.002	43.869	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	541	GLU	-1	-0.774	-0.832	40.220	-0.098	-0.098	0.000	0.000	0.000	0.000
521	A	542	ILE	0	-0.004	0.012	45.002	0.001	0.001	0.000	0.000	0.000	0.000
522	A	543	GLY	0	0.084	0.037	48.230	0.002	0.002	0.000	0.000	0.000	0.000
523	A	544	GLY	0	0.002	0.000	49.824	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	545	GLY	0	0.017	0.015	51.891	0.003	0.003	0.000	0.000	0.000	0.000
525	A	546	TRP	0	-0.021	0.004	43.137	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	ILE	0	-0.025	-0.022	48.500	0.001	0.001	0.000	0.000	0.000	0.000
527	A	548	GLY	0	0.069	0.031	44.924	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	549	ASN	0	-0.049	-0.020	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	550	THR	0	-0.039	-0.031	38.050	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	551	ARG	1	0.868	0.923	37.420	0.150	0.150	0.000	0.000	0.000	0.000
531	A	552	TRP	0	-0.039	-0.032	32.045	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	553	GLN	0	0.048	0.037	31.663	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	554	ARG	1	0.808	0.894	27.843	0.285	0.285	0.000	0.000	0.000	0.000
534	A	555	ALA	0	0.012	0.013	25.016	0.012	0.012	0.000	0.000	0.000	0.000
535	A	556	LYS	1	0.851	0.913	23.940	0.355	0.355	0.000	0.000	0.000	0.000
536	A	557	GLY	0	-0.003	-0.009	23.405	0.010	0.010	0.000	0.000	0.000	0.000
537	A	558	ALA	0	-0.022	-0.002	19.481	-0.012	-0.012	0.000	0.000	0.000	0.000
538	A	559	VAL	0	0.001	-0.014	21.530	0.021	0.021	0.000	0.000	0.000	0.000
539	A	560	SER	0	-0.053	-0.036	19.109	-0.034	-0.034	0.000	0.000	0.000	0.000
540	A	561	HIS	0	0.063	0.007	20.487	0.055	0.055	0.000	0.000	0.000	0.000
541	A	562	ASP	-1	-0.902	-0.926	18.265	-0.668	-0.668	0.000	0.000	0.000	0.000
542	A	563	GLU	-1	-0.938	-0.972	20.863	-0.394	-0.394	0.000	0.000	0.000	0.000
543	A	564	HIS	0	-0.082	-0.033	15.791	-0.040	-0.040	0.000	0.000	0.000	0.000
544	A	565	THR	0	-0.006	0.007	16.343	-0.011	-0.011	0.000	0.000	0.000	0.000
545	A	566	THR	0	0.053	0.030	11.290	0.013	0.013	0.000	0.000	0.000	0.000
546	A	567	VAL	0	0.023	0.000	9.080	0.068	0.068	0.000	0.000	0.000	0.000
547	A	568	GLU	-1	-0.770	-0.897	6.636	-4.934	-4.934	0.000	0.000	0.000	0.000
548	A	569	PHE	0	0.035	0.033	9.804	0.081	0.081	0.000	0.000	0.000	0.000
549	A	570	ILE	0	-0.010	-0.017	13.163	0.130	0.130	0.000	0.000	0.000	0.000
550	A	571	LYS	1	0.807	0.905	5.677	4.546	4.546	0.000	0.000	0.000	0.000
551	A	572	GLU	-1	-0.941	-0.966	9.968	-1.567	-1.567	0.000	0.000	0.000	0.000
552	A	573	HIS	1	0.809	0.894	12.066	1.186	1.186	0.000	0.000	0.000	0.000
553	A	574	LEU	0	0.019	0.020	14.077	0.152	0.152	0.000	0.000	0.000	0.000
554	A	575	ASN	0	0.035	0.023	16.224	0.054	0.054	0.000	0.000	0.000	0.000
555	A	576	GLU	-1	-0.851	-0.911	18.383	-0.594	-0.594	0.000	0.000	0.000	0.000
556	A	577	ILE	0	-0.061	-0.027	17.220	0.061	0.061	0.000	0.000	0.000	0.000
557	A	578	THR	0	-0.046	-0.048	19.584	0.056	0.056	0.000	0.000	0.000	0.000
558	A	579	ASP	-1	-0.769	-0.841	22.142	-0.285	-0.285	0.000	0.000	0.000	0.000
559	A	580	PHE	0	-0.044	-0.043	24.243	0.009	0.009	0.000	0.000	0.000	0.000
560	A	581	THR	0	-0.068	-0.041	26.410	0.029	0.029	0.000	0.000	0.000	0.000
561	A	582	THR	0	-0.054	-0.040	27.218	0.011	0.011	0.000	0.000	0.000	0.000
562	A	583	ASP	-1	-0.852	-0.922	28.877	-0.300	-0.300	0.000	0.000	0.000	0.000
563	A	584	THR	0	-0.023	0.017	29.731	-0.007	-0.007	0.000	0.000	0.000	0.000
564	A	585	GLU	-1	-0.893	-0.954	31.272	-0.202	-0.202	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.106	-0.071	33.337	0.000	0.000	0.000	0.000	0.000	0.000
566	A	587	PRO	0	-0.009	0.019	33.324	0.012	0.012	0.000	0.000	0.000	0.000
567	A	588	LYS	1	0.885	0.902	36.571	0.124	0.124	0.000	0.000	0.000	0.000
568	A	589	SER	0	-0.044	-0.057	38.944	0.006	0.006	0.000	0.000	0.000	0.000
569	A	590	THR	0	0.036	0.004	36.400	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	591	THR	0	0.026	0.001	37.020	-0.008	-0.008	0.000	0.000	0.000	0.000
571	A	592	GLU	-1	-0.812	-0.864	38.191	-0.158	-0.158	0.000	0.000	0.000	0.000
572	A	593	SER	0	-0.022	-0.026	32.525	-0.008	-0.008	0.000	0.000	0.000	0.000
573	A	594	SER	0	-0.023	-0.031	33.595	-0.016	-0.016	0.000	0.000	0.000	0.000
574	A	595	MET	0	-0.023	-0.015	34.533	-0.006	-0.006	0.000	0.000	0.000	0.000
575	A	596	ALA	0	0.071	0.043	33.223	-0.006	-0.006	0.000	0.000	0.000	0.000
576	A	597	ILE	0	-0.038	-0.021	28.983	-0.017	-0.017	0.000	0.000	0.000	0.000
577	A	598	LEU	0	-0.043	-0.025	30.500	-0.016	-0.016	0.000	0.000	0.000	0.000
578	A	599	SER	0	-0.030	-0.010	32.426	-0.008	-0.008	0.000	0.000	0.000	0.000
579	A	600	ALA	0	0.018	0.012	27.978	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	601	VAL	0	-0.040	-0.031	26.697	-0.022	-0.022	0.000	0.000	0.000	0.000
581	A	602	GLY	0	-0.027	-0.004	28.524	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	603	GLY	0	-0.042	-0.009	29.649	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)