FMO DATABASE

FMODB ID: 853VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-12559469.136092
FMO2-HF: Nuclear repulsion	12339912.0891
FMO2-HF: Total energy	-219557.046992
FMO2-MP2: Total energy	-220207.963422

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.
-5.907	-3.335	0.015	-1.5	-1.087	-0.001

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 : 0.018 / q_NPA : 0.001

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	-0.036	-0.019	3.148	-4.861	-2.459	0.016	-1.495	-0.923	-0.001
4	A	5	ASP	-1	-0.910	-0.950	4.691	-0.778	-0.608	-0.001	-0.005	-0.164	0.000
5	A	6	PHE	0	-0.025	-0.031	6.289	0.540	0.540	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.966	0.996	8.861	0.635	0.635	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.975	-0.999	10.633	-0.162	-0.162	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.882	0.963	11.110	0.786	0.786	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.015	0.022	14.930	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.009	-0.020	16.521	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.007	0.010	19.608	0.025	0.025	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.015	0.003	20.233	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.062	0.035	24.240	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.011	-0.003	27.698	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.047	-0.029	25.679	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.042	0.014	27.419	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.025	-0.031	29.540	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.014	-0.004	28.624	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.025	0.004	25.013	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.078	0.040	24.050	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.893	0.979	24.071	0.234	0.234	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.015	-0.001	19.574	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.049	0.011	19.617	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.009	-0.007	19.010	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.018	-0.011	19.368	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.913	-0.964	16.135	-0.747	-0.747	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.010	-0.012	14.392	-0.110	-0.110	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.003	-0.001	14.227	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.918	0.970	14.096	0.573	0.573	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.041	-0.009	9.700	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.042	-0.016	10.403	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.006	0.014	12.599	0.077	0.077	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.922	0.960	14.850	0.293	0.293	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.008	0.010	18.380	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.021	-0.006	20.765	0.041	0.041	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.014	0.003	24.168	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.009	-0.027	26.084	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.907	-0.959	29.071	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.015	0.016	32.076	0.016	0.016	0.000	0.000	0.000	0.000
40	A	52	LYS	1	1.004	1.000	34.966	0.129	0.129	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.011	-0.009	33.000	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.056	0.020	29.714	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.804	-0.878	28.936	-0.160	-0.160	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.039	-0.014	29.723	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	VAL	0	-0.018	-0.007	24.943	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	58	VAL	0	-0.006	-0.010	25.245	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.896	-0.949	25.423	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	60	GLU	-1	-0.933	-0.975	24.513	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.021	-0.007	20.126	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.003	0.016	21.204	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.915	0.962	22.972	0.162	0.162	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.075	-0.036	20.121	0.045	0.045	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.011	0.007	18.531	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.010	0.012	17.571	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.052	-0.034	17.960	0.048	0.048	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.021	-0.008	19.821	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.025	0.006	22.640	0.027	0.027	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.026	0.022	26.163	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.753	-0.851	28.925	-0.171	-0.171	0.000	0.000	0.000	0.000
60	A	72	TYR	0	-0.030	-0.056	30.935	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	73	ASN	0	-0.038	-0.019	33.163	0.016	0.016	0.000	0.000	0.000	0.000
62	A	74	ASN	0	0.051	0.022	34.158	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	75	VAL	0	0.043	0.023	31.688	0.000	0.000	0.000	0.000	0.000	0.000
64	A	76	LEU	0	-0.036	-0.025	33.851	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.934	-0.953	36.119	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.011	-0.022	32.034	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.902	-0.970	31.183	-0.147	-0.147	0.000	0.000	0.000	0.000
68	A	80	LYS	1	0.978	0.985	32.453	0.118	0.118	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.020	0.018	28.046	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.026	-0.021	26.714	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.927	-0.957	28.001	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.025	-0.051	28.002	0.014	0.014	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.035	0.018	23.875	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.043	-0.012	25.069	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	LYS	1	0.830	0.915	26.882	0.134	0.134	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.052	-0.020	25.592	0.019	0.019	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.006	-0.017	21.356	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.000	0.012	22.230	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.073	-0.061	20.430	0.010	0.010	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.029	0.016	21.283	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	93	HIS	0	0.017	0.007	16.764	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	94	VAL	0	0.006	0.004	15.879	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	95	ILE	0	-0.033	-0.007	19.106	0.038	0.038	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.027	0.014	18.867	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.019	-0.028	22.837	0.043	0.043	0.000	0.000	0.000	0.000
86	A	98	ASN	0	-0.036	-0.026	25.658	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	99	ALA	0	-0.021	0.009	27.573	0.014	0.014	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.037	0.000	30.856	0.002	0.002	0.000	0.000	0.000	0.000
89	A	101	ILE	0	-0.042	-0.028	33.739	0.009	0.009	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.048	0.034	37.006	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.917	0.949	39.727	0.138	0.138	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.820	-0.883	41.616	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.032	-0.025	44.256	0.007	0.007	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.041	-0.018	47.189	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	107	MET	0	0.057	0.010	48.800	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.885	0.955	50.719	0.087	0.087	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.929	0.968	49.847	0.108	0.108	0.000	0.000	0.000	0.000
98	A	110	MET	0	-0.027	0.022	45.430	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	THR	0	0.006	-0.018	49.967	0.003	0.003	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.886	-0.962	48.947	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.945	0.962	47.876	0.087	0.087	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.808	-0.887	46.022	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	115	TYR	0	-0.022	-0.012	43.225	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.929	0.962	43.011	0.113	0.113	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.038	0.026	41.446	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	118	VAL	0	-0.025	-0.002	38.437	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	119	ILE	0	0.003	-0.004	38.125	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.850	-0.933	37.797	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.057	-0.021	34.752	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	122	HIS	0	-0.006	-0.001	33.374	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	123	LEU	0	-0.003	0.009	32.673	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	124	ASN	0	-0.005	-0.006	34.078	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	125	GLY	0	0.037	0.023	33.768	0.004	0.004	0.000	0.000	0.000	0.000
114	A	126	ALA	0	0.057	0.040	29.815	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.041	0.002	30.270	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	128	ALA	0	-0.012	0.005	32.287	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.046	0.021	27.210	0.004	0.004	0.000	0.000	0.000	0.000
118	A	130	THR	0	-0.035	-0.044	26.311	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.882	0.963	28.319	0.147	0.147	0.000	0.000	0.000	0.000
120	A	132	ALA	0	-0.011	-0.008	30.199	0.008	0.008	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.030	0.013	24.727	0.006	0.006	0.000	0.000	0.000	0.000
122	A	134	TRP	0	-0.008	0.009	25.665	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	135	PRO	0	0.003	-0.002	26.804	0.002	0.002	0.000	0.000	0.000	0.000
124	A	136	TYR	0	-0.021	-0.008	24.403	0.011	0.011	0.000	0.000	0.000	0.000
125	A	137	PHE	0	0.026	0.019	21.310	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	138	GLN	0	-0.030	-0.024	22.773	0.010	0.010	0.000	0.000	0.000	0.000
127	A	139	LYS	1	0.888	0.949	25.123	0.107	0.107	0.000	0.000	0.000	0.000
128	A	140	GLN	0	-0.062	-0.035	19.842	0.039	0.039	0.000	0.000	0.000	0.000
129	A	141	LYS	1	0.888	0.958	20.118	0.129	0.129	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.068	0.024	13.496	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.037	0.033	18.601	0.033	0.033	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.805	0.928	13.917	0.704	0.704	0.000	0.000	0.000	0.000
133	A	145	ILE	0	0.004	0.002	18.616	0.015	0.015	0.000	0.000	0.000	0.000
134	A	146	VAL	0	0.044	0.023	19.337	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	147	ASN	0	-0.029	-0.024	22.264	0.018	0.018	0.000	0.000	0.000	0.000
136	A	148	THR	0	0.000	0.005	25.958	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	149	SER	0	0.006	-0.024	27.211	0.035	0.035	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.000	-0.026	29.764	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	151	PRO	0	0.103	0.050	31.028	0.010	0.010	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.007	0.000	33.487	0.011	0.011	0.000	0.000	0.000	0.000
141	A	153	GLY	0	-0.037	-0.012	34.236	0.012	0.012	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.009	0.014	30.444	0.007	0.007	0.000	0.000	0.000	0.000
143	A	155	TYR	0	-0.057	-0.063	32.783	0.015	0.015	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.013	0.028	37.975	0.011	0.011	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.019	-0.059	39.370	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	158	PHE	0	0.010	0.010	41.469	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	GLY	0	-0.041	-0.023	43.865	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	GLN	0	-0.007	-0.001	38.665	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.075	0.041	41.325	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	162	ASN	0	0.005	0.007	41.715	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	163	TYR	0	0.036	0.009	33.374	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.033	0.015	36.991	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	165	SER	0	-0.002	-0.022	37.557	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.017	-0.013	36.060	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.799	0.906	30.759	0.250	0.250	0.000	0.000	0.000	0.000
156	A	168	SER	0	0.059	0.043	32.764	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	169	ALA	0	-0.011	0.007	34.293	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.084	-0.046	30.022	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.020	0.029	29.664	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.099	0.057	30.146	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	173	PHE	0	-0.076	-0.039	30.369	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	ALA	0	0.015	-0.005	26.080	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.791	-0.898	26.800	-0.249	-0.249	0.000	0.000	0.000	0.000
164	A	176	THR	0	-0.032	-0.023	28.707	0.009	0.009	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.062	-0.022	26.389	0.005	0.005	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.010	0.015	24.409	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.796	0.908	25.308	0.205	0.205	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.832	-0.918	28.071	-0.157	-0.157	0.000	0.000	0.000	0.000
169	A	181	GLY	0	-0.010	-0.016	24.730	0.013	0.013	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.055	0.035	22.916	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.944	0.970	22.707	0.125	0.125	0.000	0.000	0.000	0.000
172	A	184	TYR	0	-0.109	-0.063	23.412	0.025	0.025	0.000	0.000	0.000	0.000
173	A	185	ASN	0	-0.005	0.006	17.929	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.045	-0.002	18.753	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.856	0.949	16.554	0.520	0.520	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.010	0.002	20.473	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.001	-0.012	19.710	0.036	0.036	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.011	0.011	22.954	0.007	0.007	0.000	0.000	0.000	0.000
179	A	191	ILE	0	0.012	0.020	21.841	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	192	ALA	0	-0.008	-0.018	25.007	0.031	0.031	0.000	0.000	0.000	0.000
181	A	193	PRO	0	-0.019	0.002	26.066	0.005	0.005	0.000	0.000	0.000	0.000
182	A	194	LEU	0	0.010	0.011	27.824	0.023	0.023	0.000	0.000	0.000	0.000
183	A	195	ALA	0	-0.003	0.002	30.178	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.949	0.970	29.919	0.255	0.255	0.000	0.000	0.000	0.000
185	A	197	SER	0	-0.015	-0.013	34.962	0.009	0.009	0.000	0.000	0.000	0.000
186	A	198	ARG	1	1.019	0.987	38.384	0.136	0.136	0.000	0.000	0.000	0.000
187	A	199	MET	0	-0.008	0.026	39.678	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	THR	0	0.019	-0.005	34.250	0.005	0.005	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.966	-0.988	37.568	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	202	SER	0	-0.043	-0.003	39.095	0.007	0.007	0.000	0.000	0.000	0.000
191	A	203	ILE	0	-0.037	-0.020	36.932	0.004	0.004	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.033	-0.013	32.113	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.031	0.031	34.091	0.006	0.006	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.049	-0.006	34.701	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	207	PRO	0	0.048	0.021	31.750	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	208	MET	0	-0.011	0.007	29.413	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	209	LEU	0	0.001	-0.003	30.325	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.966	-0.978	29.844	-0.214	-0.214	0.000	0.000	0.000	0.000
199	A	211	LYS	1	0.951	0.990	24.328	0.304	0.304	0.000	0.000	0.000	0.000
200	A	212	LEU	0	-0.004	0.010	26.479	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	213	GLY	0	-0.010	-0.025	26.772	0.026	0.026	0.000	0.000	0.000	0.000
202	A	214	PRO	0	0.009	-0.021	24.381	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	215	GLU	-1	-0.767	-0.874	19.508	-0.575	-0.575	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.870	0.948	20.196	0.421	0.421	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.037	-0.006	21.725	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.002	-0.013	18.525	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.036	0.035	15.481	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	220	LEU	0	0.051	0.026	15.049	-0.136	-0.136	0.000	0.000	0.000	0.000
209	A	221	VAL	0	0.002	0.005	17.032	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.009	0.024	12.973	0.009	0.009	0.000	0.000	0.000	0.000
211	A	223	TYR	0	0.046	0.013	10.551	0.043	0.043	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.046	-0.017	13.227	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	225	SER	0	-0.052	-0.060	15.070	0.126	0.126	0.000	0.000	0.000	0.000
214	A	226	SER	0	-0.031	-0.006	9.776	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	227	ALA	0	-0.022	-0.030	9.478	0.148	0.148	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.897	-0.956	7.113	-1.814	-1.814	0.000	0.000	0.000	0.000
217	A	229	ASN	0	0.007	0.031	9.746	0.185	0.185	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.854	-0.949	13.178	-0.398	-0.398	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.011	0.003	15.922	0.114	0.114	0.000	0.000	0.000	0.000
220	A	232	THR	0	-0.005	-0.023	18.694	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.019	0.012	21.533	0.026	0.026	0.000	0.000	0.000	0.000
222	A	234	GLN	0	-0.033	-0.003	22.589	0.035	0.035	0.000	0.000	0.000	0.000
223	A	235	PHE	0	0.009	0.005	24.453	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	236	PHE	0	0.016	0.001	20.677	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.780	-0.841	24.848	-0.263	-0.263	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.016	-0.015	22.399	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	239	ALA	0	-0.006	-0.027	25.165	0.028	0.028	0.000	0.000	0.000	0.000
228	A	240	ALA	0	0.015	0.013	26.099	0.002	0.002	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.026	0.021	22.162	0.017	0.017	0.000	0.000	0.000	0.000
230	A	242	PHE	0	0.030	0.025	22.098	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	243	TYR	0	-0.048	-0.045	19.828	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	244	ALA	0	0.065	0.037	22.635	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	245	GLN	0	-0.024	0.003	23.294	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	246	ILE	0	-0.050	-0.019	24.947	0.026	0.026	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.915	0.972	27.829	0.244	0.244	0.000	0.000	0.000	0.000
236	A	248	TRP	0	-0.015	-0.021	30.122	0.015	0.015	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.816	-0.923	33.516	-0.170	-0.170	0.000	0.000	0.000	0.000
238	A	250	ARG	1	0.791	0.909	35.998	0.144	0.144	0.000	0.000	0.000	0.000
239	A	251	SER	0	-0.004	-0.006	39.136	0.001	0.001	0.000	0.000	0.000	0.000
240	A	252	GLY	0	0.068	0.025	42.117	0.002	0.002	0.000	0.000	0.000	0.000
241	A	253	GLY	0	-0.016	-0.011	43.736	0.003	0.003	0.000	0.000	0.000	0.000
242	A	254	VAL	0	-0.040	-0.015	46.677	0.003	0.003	0.000	0.000	0.000	0.000
243	A	255	LEU	0	-0.012	-0.017	49.222	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	256	PHE	0	0.022	-0.001	52.273	0.003	0.003	0.000	0.000	0.000	0.000
245	A	257	LYS	1	0.915	0.975	55.487	0.051	0.051	0.000	0.000	0.000	0.000
246	A	258	PRO	0	-0.040	-0.014	55.642	0.000	0.000	0.000	0.000	0.000	0.000
247	A	259	ASP	-1	-0.859	-0.937	57.690	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	260	GLN	0	0.010	-0.005	61.419	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.026	-0.008	62.776	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	262	PHE	0	-0.030	-0.008	54.164	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	263	THR	0	0.005	0.002	60.158	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	ALA	0	0.048	0.016	59.187	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	265	GLU	-1	-0.790	-0.907	59.702	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.034	-0.016	58.255	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	VAL	0	0.000	-0.001	54.450	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	268	ALA	0	-0.005	-0.007	56.408	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	269	LYS	1	0.790	0.894	58.409	0.056	0.056	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.804	0.914	54.408	0.071	0.071	0.000	0.000	0.000	0.000
259	A	271	PHE	0	0.016	0.008	51.332	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	272	SER	0	0.027	-0.015	51.710	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.834	-0.915	50.269	-0.078	-0.078	0.000	0.000	0.000	0.000
262	A	274	ILE	0	-0.054	-0.004	47.506	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	275	LEU	0	-0.076	-0.038	45.970	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.865	-0.921	45.914	-0.102	-0.102	0.000	0.000	0.000	0.000
265	A	277	TYR	0	-0.089	-0.068	39.883	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	278	ASP	-1	-0.840	-0.876	42.180	-0.099	-0.099	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.803	-0.906	40.929	-0.113	-0.113	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.040	-0.034	43.870	0.005	0.005	0.000	0.000	0.000	0.000
269	A	281	ARG	1	0.908	0.935	44.829	0.071	0.071	0.000	0.000	0.000	0.000
270	A	282	LYS	1	0.906	0.990	45.859	0.101	0.101	0.000	0.000	0.000	0.000
271	A	283	PRO	0	0.014	-0.002	46.281	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.916	-0.980	42.322	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	285	TYR	0	0.016	0.008	42.478	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.076	-0.039	44.282	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.871	0.970	40.632	0.097	0.097	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.026	-0.053	38.701	0.003	0.003	0.000	0.000	0.000	0.000
277	A	289	GLN	0	-0.039	-0.016	36.604	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	290	TYR	0	0.011	0.003	31.865	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	291	PRO	0	-0.049	-0.006	32.302	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	292	PHE	0	0.043	0.021	30.495	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	293	MET	0	-0.010	-0.013	32.455	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	LEU	0	-0.008	0.007	35.782	0.001	0.001	0.000	0.000	0.000	0.000
283	A	295	ASN	0	0.044	0.018	39.102	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.767	-0.840	41.170	-0.089	-0.089	0.000	0.000	0.000	0.000
285	A	297	TYR	0	0.025	-0.016	42.580	0.005	0.005	0.000	0.000	0.000	0.000
286	A	298	ALA	0	-0.034	-0.004	45.550	0.005	0.005	0.000	0.000	0.000	0.000
287	A	299	THR	0	0.003	-0.044	44.464	0.007	0.007	0.000	0.000	0.000	0.000
288	A	300	LEU	0	0.004	0.011	44.589	0.004	0.004	0.000	0.000	0.000	0.000
289	A	301	THR	0	-0.017	-0.017	48.309	0.005	0.005	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.070	-0.033	50.600	0.004	0.004	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.804	-0.920	49.692	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.036	-0.006	52.476	0.002	0.002	0.000	0.000	0.000	0.000
293	A	305	ARG	1	0.813	0.901	54.213	0.065	0.065	0.000	0.000	0.000	0.000
294	A	306	LYS	1	0.863	0.947	52.946	0.061	0.061	0.000	0.000	0.000	0.000
295	A	307	LEU	0	-0.023	0.012	54.913	0.002	0.002	0.000	0.000	0.000	0.000
296	A	308	PRO	0	0.013	0.008	58.688	0.002	0.002	0.000	0.000	0.000	0.000
297	A	309	ALA	0	0.004	-0.012	61.145	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	310	ASN	0	-0.031	-0.029	58.889	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.798	-0.890	61.822	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	312	ALA	0	0.022	-0.001	62.831	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	313	SER	0	-0.040	-0.025	64.826	0.000	0.000	0.000	0.000	0.000	0.000
302	A	314	GLY	0	0.008	-0.005	65.436	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	315	ALA	0	-0.031	0.005	63.498	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	316	PRO	0	0.008	0.006	61.084	0.002	0.002	0.000	0.000	0.000	0.000
305	A	317	THR	0	0.001	0.001	64.356	0.000	0.000	0.000	0.000	0.000	0.000
306	A	318	VAL	0	-0.011	0.007	61.700	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	319	SER	0	-0.016	-0.023	64.480	0.002	0.002	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.032	-0.009	61.075	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	321	LYS	1	0.970	0.980	65.317	0.047	0.047	0.000	0.000	0.000	0.000
310	A	322	ASP	-1	-0.955	-0.977	68.747	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	323	LYS	1	0.896	0.974	63.475	0.063	0.063	0.000	0.000	0.000	0.000
312	A	324	VAL	0	-0.037	-0.011	63.880	0.001	0.001	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.023	0.007	59.448	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	326	LEU	0	-0.024	0.006	58.130	0.002	0.002	0.000	0.000	0.000	0.000
315	A	327	ILE	0	0.003	0.000	56.072	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	328	THR	0	0.033	0.012	53.559	0.002	0.002	0.000	0.000	0.000	0.000
317	A	329	GLY	0	-0.011	-0.003	54.514	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	330	ALA	0	-0.012	-0.005	55.585	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.082	0.065	58.258	0.003	0.003	0.000	0.000	0.000	0.000
320	A	332	ALA	0	-0.064	-0.039	57.893	0.003	0.003	0.000	0.000	0.000	0.000
321	A	333	GLY	0	-0.023	-0.013	55.971	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	334	LEU	0	0.051	0.020	51.091	0.002	0.002	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.067	0.029	55.240	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	LYS	1	0.869	0.956	56.289	0.058	0.058	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.878	-0.959	58.153	-0.057	-0.057	0.000	0.000	0.000	0.000
326	A	338	TYR	0	-0.007	-0.004	51.603	0.001	0.001	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.030	0.012	58.231	0.001	0.001	0.000	0.000	0.000	0.000
328	A	340	LYS	1	0.891	0.945	60.983	0.054	0.054	0.000	0.000	0.000	0.000
329	A	341	TRP	0	-0.013	-0.001	60.181	0.001	0.001	0.000	0.000	0.000	0.000
330	A	342	PHE	0	-0.035	-0.032	56.738	0.001	0.001	0.000	0.000	0.000	0.000
331	A	343	ALA	0	0.030	0.012	62.442	0.001	0.001	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.921	0.986	65.545	0.054	0.054	0.000	0.000	0.000	0.000
333	A	345	TYR	0	-0.102	-0.072	63.062	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	GLY	0	0.001	0.002	66.142	0.000	0.000	0.000	0.000	0.000	0.000
335	A	347	ALA	0	-0.007	0.012	64.479	0.001	0.001	0.000	0.000	0.000	0.000
336	A	348	LYS	1	0.907	0.961	66.406	0.052	0.052	0.000	0.000	0.000	0.000
337	A	349	VAL	0	0.004	-0.003	62.189	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	350	VAL	0	0.000	-0.002	62.556	0.002	0.002	0.000	0.000	0.000	0.000
339	A	351	VAL	0	-0.008	-0.008	61.381	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	352	ASN	0	-0.005	-0.026	57.113	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	ASP	-1	-0.858	-0.950	58.030	-0.069	-0.069	0.000	0.000	0.000	0.000
342	A	354	PHE	0	0.017	0.006	55.154	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	LYS	1	0.836	0.939	56.505	0.065	0.065	0.000	0.000	0.000	0.000
344	A	356	ASP	-1	-0.852	-0.944	60.323	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	357	ALA	0	0.019	0.018	62.377	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	358	THR	0	0.002	0.007	63.723	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	LYS	1	1.008	1.009	64.872	0.051	0.051	0.000	0.000	0.000	0.000
348	A	360	THR	0	-0.050	-0.055	61.770	0.001	0.001	0.000	0.000	0.000	0.000
349	A	361	VAL	0	0.009	0.003	65.030	0.001	0.001	0.000	0.000	0.000	0.000
350	A	362	ASP	-1	-0.919	-0.961	67.753	-0.045	-0.045	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.904	-0.968	65.912	-0.051	-0.051	0.000	0.000	0.000	0.000
352	A	364	ILE	0	-0.043	-0.010	64.337	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	LYS	1	0.943	0.973	68.648	0.046	0.046	0.000	0.000	0.000	0.000
354	A	366	ALA	0	-0.039	-0.009	72.106	0.001	0.001	0.000	0.000	0.000	0.000
355	A	367	ALA	0	-0.046	-0.014	70.405	0.001	0.001	0.000	0.000	0.000	0.000
356	A	368	GLY	0	-0.024	-0.010	72.501	0.000	0.000	0.000	0.000	0.000	0.000
357	A	369	GLY	0	-0.001	0.012	70.195	0.000	0.000	0.000	0.000	0.000	0.000
358	A	370	GLU	-1	-0.863	-0.942	70.125	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	371	ALA	0	-0.002	-0.010	66.767	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	372	TRP	0	-0.013	-0.022	66.921	0.003	0.003	0.000	0.000	0.000	0.000
361	A	373	PRO	0	0.044	0.034	65.559	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.734	-0.845	61.180	-0.065	-0.065	0.000	0.000	0.000	0.000
363	A	375	GLN	0	0.036	0.006	61.591	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	HIS	1	0.840	0.912	60.028	0.063	0.063	0.000	0.000	0.000	0.000
365	A	377	ASP	-1	-0.882	-0.946	53.916	-0.083	-0.083	0.000	0.000	0.000	0.000
366	A	378	VAL	0	0.041	0.022	52.748	0.000	0.000	0.000	0.000	0.000	0.000
367	A	379	ALA	0	-0.026	-0.016	50.371	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	380	LYS	1	0.908	0.954	52.037	0.073	0.073	0.000	0.000	0.000	0.000
369	A	381	ASP	-1	-0.882	-0.935	54.834	-0.068	-0.068	0.000	0.000	0.000	0.000
370	A	382	SER	0	0.014	-0.008	54.587	0.001	0.001	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-0.923	-0.968	56.930	-0.070	-0.070	0.000	0.000	0.000	0.000
372	A	384	ALA	0	-0.002	-0.006	59.832	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.057	-0.014	57.348	0.002	0.002	0.000	0.000	0.000	0.000
374	A	386	ILE	0	0.031	0.013	58.389	0.002	0.002	0.000	0.000	0.000	0.000
375	A	387	LYS	1	0.871	0.935	61.654	0.057	0.057	0.000	0.000	0.000	0.000
376	A	388	ASN	0	-0.054	-0.021	64.299	0.003	0.003	0.000	0.000	0.000	0.000
377	A	389	VAL	0	-0.001	-0.001	61.911	0.002	0.002	0.000	0.000	0.000	0.000
378	A	390	ILE	0	-0.051	-0.010	64.159	0.002	0.002	0.000	0.000	0.000	0.000
379	A	391	ASP	-1	-0.848	-0.930	67.168	-0.052	-0.052	0.000	0.000	0.000	0.000
380	A	392	LYS	1	0.830	0.954	68.773	0.050	0.050	0.000	0.000	0.000	0.000
381	A	393	TYR	0	-0.061	-0.072	66.963	0.001	0.001	0.000	0.000	0.000	0.000
382	A	394	GLY	0	0.005	0.020	69.605	0.000	0.000	0.000	0.000	0.000	0.000
383	A	395	THR	0	-0.007	-0.010	65.913	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	396	ILE	0	0.023	-0.001	59.232	0.000	0.000	0.000	0.000	0.000	0.000
385	A	397	ASP	-1	-0.861	-0.929	61.527	-0.065	-0.065	0.000	0.000	0.000	0.000
386	A	398	ILE	0	-0.005	-0.004	57.303	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	399	LEU	0	-0.008	0.009	53.952	0.002	0.002	0.000	0.000	0.000	0.000
388	A	400	VAL	0	0.013	0.009	53.654	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	401	ASN	0	-0.030	-0.039	50.220	0.006	0.006	0.000	0.000	0.000	0.000
390	A	402	ASN	0	-0.017	-0.026	50.117	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	403	ALA	0	-0.037	0.003	51.013	0.000	0.000	0.000	0.000	0.000	0.000
392	A	404	GLY	0	0.025	-0.004	48.696	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	405	ILE	0	-0.078	-0.030	46.810	0.005	0.005	0.000	0.000	0.000	0.000
394	A	406	LEU	0	0.090	0.039	44.007	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	407	ARG	1	0.906	0.947	43.343	0.092	0.092	0.000	0.000	0.000	0.000
396	A	408	ASP	-1	-0.776	-0.847	40.637	-0.118	-0.118	0.000	0.000	0.000	0.000
397	A	409	ARG	1	0.832	0.910	38.312	0.104	0.104	0.000	0.000	0.000	0.000
398	A	410	SER	0	0.015	0.016	34.016	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	411	PHE	0	0.067	0.010	29.134	0.007	0.007	0.000	0.000	0.000	0.000
400	A	412	ALA	0	-0.016	-0.014	31.458	0.001	0.001	0.000	0.000	0.000	0.000
401	A	413	LYS	1	0.883	0.930	32.884	0.101	0.101	0.000	0.000	0.000	0.000
402	A	414	MET	0	-0.018	0.032	36.014	0.004	0.004	0.000	0.000	0.000	0.000
403	A	415	SER	0	-0.001	-0.004	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	416	LYS	1	0.986	0.961	39.334	0.119	0.119	0.000	0.000	0.000	0.000
405	A	417	GLN	0	0.021	0.019	40.449	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	418	GLU	-1	-0.835	-0.946	41.281	-0.102	-0.102	0.000	0.000	0.000	0.000
407	A	419	TRP	0	-0.010	0.010	34.595	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	420	ASP	-1	-0.804	-0.902	40.321	-0.128	-0.128	0.000	0.000	0.000	0.000
409	A	421	SER	0	-0.060	-0.019	42.924	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	VAL	0	-0.013	-0.002	41.740	0.003	0.003	0.000	0.000	0.000	0.000
411	A	423	GLN	0	0.050	0.010	39.098	0.006	0.006	0.000	0.000	0.000	0.000
412	A	424	GLN	0	-0.048	-0.046	43.105	0.001	0.001	0.000	0.000	0.000	0.000
413	A	425	VAL	0	0.001	0.011	46.588	0.002	0.002	0.000	0.000	0.000	0.000
414	A	426	HIS	0	0.013	0.013	44.141	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	0.004	0.022	40.447	0.000	0.000	0.000	0.000	0.000	0.000
416	A	428	ILE	0	-0.039	-0.023	43.536	0.001	0.001	0.000	0.000	0.000	0.000
417	A	429	GLY	0	0.030	0.021	46.605	0.003	0.003	0.000	0.000	0.000	0.000
418	A	430	THR	0	-0.001	-0.004	47.091	0.005	0.005	0.000	0.000	0.000	0.000
419	A	431	PHE	0	-0.010	-0.007	46.586	0.002	0.002	0.000	0.000	0.000	0.000
420	A	432	ASN	0	0.021	-0.004	48.637	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	433	LEU	0	0.046	0.030	51.601	0.003	0.003	0.000	0.000	0.000	0.000
422	A	434	SER	0	-0.011	-0.022	50.632	0.003	0.003	0.000	0.000	0.000	0.000
423	A	435	ARG	1	0.877	0.944	51.308	0.093	0.093	0.000	0.000	0.000	0.000
424	A	436	LEU	0	-0.032	-0.012	53.252	0.002	0.002	0.000	0.000	0.000	0.000
425	A	437	ALA	0	0.051	0.027	56.108	0.003	0.003	0.000	0.000	0.000	0.000
426	A	438	TRP	0	-0.022	-0.006	51.330	0.002	0.002	0.000	0.000	0.000	0.000
427	A	439	PRO	0	-0.028	-0.030	56.333	0.001	0.001	0.000	0.000	0.000	0.000
428	A	440	TYR	0	0.043	0.018	59.168	0.002	0.002	0.000	0.000	0.000	0.000
429	A	441	PHE	0	0.015	0.021	55.843	0.001	0.001	0.000	0.000	0.000	0.000
430	A	442	VAL	0	-0.097	-0.053	56.515	0.000	0.000	0.000	0.000	0.000	0.000
431	A	443	GLU	-1	-1.017	-0.990	59.420	-0.061	-0.061	0.000	0.000	0.000	0.000
432	A	444	LYS	1	0.914	0.955	62.723	0.066	0.066	0.000	0.000	0.000	0.000
433	A	445	GLN	0	-0.042	-0.016	60.464	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	446	PHE	0	0.011	0.001	60.072	0.000	0.000	0.000	0.000	0.000	0.000
435	A	447	GLY	0	0.036	0.022	57.461	0.000	0.000	0.000	0.000	0.000	0.000
436	A	448	ARG	1	0.683	0.863	55.380	0.077	0.077	0.000	0.000	0.000	0.000
437	A	449	ILE	0	-0.001	-0.006	50.818	0.001	0.001	0.000	0.000	0.000	0.000
438	A	450	ILE	0	0.016	0.014	51.072	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	451	ASN	0	0.046	0.024	47.054	0.007	0.007	0.000	0.000	0.000	0.000
440	A	452	ILE	0	0.007	0.015	46.964	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	453	THR	0	-0.024	-0.020	41.362	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	454	SER	0	0.027	-0.018	41.066	0.005	0.005	0.000	0.000	0.000	0.000
443	A	455	THR	0	0.083	0.042	39.093	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	456	SER	0	-0.002	0.001	37.280	-0.012	-0.012	0.000	0.000	0.000	0.000
445	A	457	GLY	0	-0.016	-0.015	36.270	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	458	ILE	0	-0.071	-0.029	35.618	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	459	TYR	0	0.013	0.001	33.180	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	460	GLY	0	0.040	0.038	32.160	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	461	ASN	0	-0.056	-0.048	33.382	0.003	0.003	0.000	0.000	0.000	0.000
450	A	462	PHE	0	-0.011	-0.001	31.980	0.000	0.000	0.000	0.000	0.000	0.000
451	A	463	GLY	0	-0.010	-0.005	33.669	0.010	0.010	0.000	0.000	0.000	0.000
452	A	464	GLN	0	-0.007	-0.017	35.711	0.003	0.003	0.000	0.000	0.000	0.000
453	A	465	ALA	0	0.067	0.035	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	466	ASN	0	-0.013	-0.018	35.000	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	467	TYR	0	-0.023	-0.019	38.122	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	468	SER	0	-0.003	-0.012	35.043	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	469	SER	0	0.049	0.003	34.588	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	470	SER	0	-0.039	-0.029	36.222	0.000	0.000	0.000	0.000	0.000	0.000
459	A	471	LYS	1	0.850	0.920	39.890	0.117	0.117	0.000	0.000	0.000	0.000
460	A	472	ALA	0	0.044	0.040	35.728	0.003	0.003	0.000	0.000	0.000	0.000
461	A	473	GLY	0	0.013	0.001	37.821	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	474	ILE	0	-0.062	-0.032	39.272	0.002	0.002	0.000	0.000	0.000	0.000
463	A	475	LEU	0	0.025	0.037	37.024	0.006	0.006	0.000	0.000	0.000	0.000
464	A	476	GLY	0	0.070	0.037	39.098	0.002	0.002	0.000	0.000	0.000	0.000
465	A	477	LEU	0	-0.047	-0.022	39.775	0.004	0.004	0.000	0.000	0.000	0.000
466	A	478	SER	0	0.005	-0.040	43.191	0.008	0.008	0.000	0.000	0.000	0.000
467	A	479	LYS	1	0.985	1.007	37.666	0.181	0.181	0.000	0.000	0.000	0.000
468	A	480	THR	0	-0.011	-0.003	42.033	0.001	0.001	0.000	0.000	0.000	0.000
469	A	481	MET	0	-0.052	-0.028	44.264	0.006	0.006	0.000	0.000	0.000	0.000
470	A	482	ALA	0	0.026	0.011	46.402	0.006	0.006	0.000	0.000	0.000	0.000
471	A	483	ILE	0	-0.043	-0.009	42.817	0.004	0.004	0.000	0.000	0.000	0.000
472	A	484	GLU	-1	-0.832	-0.923	47.338	-0.113	-0.113	0.000	0.000	0.000	0.000
473	A	485	GLY	0	-0.002	0.000	49.771	0.005	0.005	0.000	0.000	0.000	0.000
474	A	486	ALA	0	0.021	0.023	50.818	0.005	0.005	0.000	0.000	0.000	0.000
475	A	487	LYS	1	0.930	0.954	52.746	0.093	0.093	0.000	0.000	0.000	0.000
476	A	488	ASN	0	-0.046	-0.018	55.361	0.006	0.006	0.000	0.000	0.000	0.000
477	A	489	ASN	0	0.029	0.010	56.834	0.000	0.000	0.000	0.000	0.000	0.000
478	A	490	ILE	0	-0.016	0.014	53.226	0.002	0.002	0.000	0.000	0.000	0.000
479	A	491	LYS	1	0.846	0.922	52.184	0.083	0.083	0.000	0.000	0.000	0.000
480	A	492	VAL	0	0.014	0.019	47.725	0.002	0.002	0.000	0.000	0.000	0.000
481	A	493	ASN	0	-0.018	-0.011	47.787	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	494	ILE	0	-0.017	-0.008	42.706	0.002	0.002	0.000	0.000	0.000	0.000
483	A	495	VAL	0	0.041	0.021	46.217	0.000	0.000	0.000	0.000	0.000	0.000
484	A	496	ALA	0	-0.019	-0.016	42.740	0.000	0.000	0.000	0.000	0.000	0.000
485	A	497	PRO	0	-0.019	-0.009	44.812	0.000	0.000	0.000	0.000	0.000	0.000
486	A	498	HIS	0	-0.026	0.004	45.395	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	499	ALA	0	0.011	-0.024	47.230	0.004	0.004	0.000	0.000	0.000	0.000
488	A	500	GLU	-1	-0.931	-0.949	48.109	-0.082	-0.082	0.000	0.000	0.000	0.000
489	A	501	THR	0	-0.073	-0.054	51.912	0.002	0.002	0.000	0.000	0.000	0.000
490	A	502	ALA	0	0.008	-0.004	55.330	0.002	0.002	0.000	0.000	0.000	0.000
491	A	503	MET	0	-0.008	0.019	51.268	0.001	0.001	0.000	0.000	0.000	0.000
492	A	513	LYS	1	1.017	1.007	57.456	0.055	0.055	0.000	0.000	0.000	0.000
493	A	514	ASN	0	-0.008	-0.016	54.384	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	515	LEU	0	-0.048	-0.026	52.014	0.001	0.001	0.000	0.000	0.000	0.000
495	A	516	TYR	0	0.028	0.001	48.532	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	517	HIS	0	0.083	0.051	52.557	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	518	ALA	0	0.046	0.023	54.294	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	519	ASP	-1	-0.836	-0.942	55.543	-0.062	-0.062	0.000	0.000	0.000	0.000
499	A	520	GLN	0	-0.093	-0.047	53.534	0.000	0.000	0.000	0.000	0.000	0.000
500	A	521	VAL	0	0.013	0.000	50.895	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	522	ALA	0	0.009	-0.006	53.400	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	523	PRO	0	0.026	0.027	55.799	0.000	0.000	0.000	0.000	0.000	0.000
503	A	524	LEU	0	0.027	0.015	49.857	0.000	0.000	0.000	0.000	0.000	0.000
504	A	525	LEU	0	-0.024	-0.011	51.630	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	526	VAL	0	0.009	0.008	54.856	0.000	0.000	0.000	0.000	0.000	0.000
506	A	527	TYR	0	0.057	0.029	55.006	0.000	0.000	0.000	0.000	0.000	0.000
507	A	528	LEU	0	-0.038	-0.015	50.907	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	529	GLY	0	-0.002	-0.006	54.991	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	530	THR	0	-0.047	-0.036	57.960	0.002	0.002	0.000	0.000	0.000	0.000
510	A	531	ASP	-1	-0.850	-0.931	58.905	-0.068	-0.068	0.000	0.000	0.000	0.000
511	A	532	ASP	-1	-0.883	-0.944	59.746	-0.068	-0.068	0.000	0.000	0.000	0.000
512	A	533	VAL	0	-0.038	0.019	53.730	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	534	PRO	0	0.019	0.013	53.440	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	535	VAL	0	-0.021	-0.010	49.090	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	536	THR	0	0.012	-0.019	48.528	0.003	0.003	0.000	0.000	0.000	0.000
516	A	537	GLY	0	0.014	0.006	45.538	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	538	GLU	-1	-0.850	-0.916	43.887	-0.139	-0.139	0.000	0.000	0.000	0.000
518	A	539	THR	0	-0.060	-0.021	40.787	0.001	0.001	0.000	0.000	0.000	0.000
519	A	540	PHE	0	0.004	-0.002	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	541	GLU	-1	-0.772	-0.873	39.710	-0.144	-0.144	0.000	0.000	0.000	0.000
521	A	542	ILE	0	-0.023	0.001	44.605	0.003	0.003	0.000	0.000	0.000	0.000
522	A	543	GLY	0	0.086	0.037	47.840	0.000	0.000	0.000	0.000	0.000	0.000
523	A	544	GLY	0	0.013	0.004	49.471	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	545	GLY	0	0.022	0.018	51.639	0.003	0.003	0.000	0.000	0.000	0.000
525	A	546	TRP	0	-0.032	0.014	43.020	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	ILE	0	-0.017	-0.012	48.336	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	548	GLY	0	0.076	0.036	44.672	0.001	0.001	0.000	0.000	0.000	0.000
528	A	549	ASN	0	-0.030	-0.012	43.345	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	550	THR	0	-0.021	-0.018	37.979	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	551	ARG	1	0.898	0.968	37.787	0.154	0.154	0.000	0.000	0.000	0.000
531	A	552	TRP	0	-0.039	-0.022	31.749	-0.008	-0.008	0.000	0.000	0.000	0.000
532	A	553	GLN	0	0.086	0.055	31.776	0.001	0.001	0.000	0.000	0.000	0.000
533	A	554	ARG	1	0.862	0.935	27.981	0.258	0.258	0.000	0.000	0.000	0.000
534	A	555	ALA	0	-0.027	-0.011	25.457	0.017	0.017	0.000	0.000	0.000	0.000
535	A	556	LYS	1	1.019	1.015	23.550	0.290	0.290	0.000	0.000	0.000	0.000
536	A	557	GLY	0	-0.027	-0.019	23.446	0.007	0.007	0.000	0.000	0.000	0.000
537	A	558	ALA	0	-0.022	-0.001	19.364	0.010	0.010	0.000	0.000	0.000	0.000
538	A	559	VAL	0	-0.004	-0.019	21.427	0.000	0.000	0.000	0.000	0.000	0.000
539	A	560	SER	0	-0.083	-0.047	18.667	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	561	HIS	0	0.025	-0.013	20.224	0.026	0.026	0.000	0.000	0.000	0.000
541	A	562	ASP	-1	-0.911	-0.940	17.191	-0.429	-0.429	0.000	0.000	0.000	0.000
542	A	563	GLU	-1	-1.012	-1.022	20.459	-0.317	-0.317	0.000	0.000	0.000	0.000
543	A	564	HIS	0	-0.069	-0.019	15.512	-0.054	-0.054	0.000	0.000	0.000	0.000
544	A	565	THR	0	-0.006	0.011	16.704	0.009	0.009	0.000	0.000	0.000	0.000
545	A	566	THR	0	0.064	0.034	11.547	-0.032	-0.032	0.000	0.000	0.000	0.000
546	A	567	VAL	0	0.026	-0.003	9.525	0.110	0.110	0.000	0.000	0.000	0.000
547	A	568	GLU	-1	-0.832	-0.935	6.660	-4.702	-4.702	0.000	0.000	0.000	0.000
548	A	569	PHE	0	0.020	0.030	9.882	0.119	0.119	0.000	0.000	0.000	0.000
549	A	570	ILE	0	-0.003	-0.011	13.149	0.117	0.117	0.000	0.000	0.000	0.000
550	A	571	LYS	1	0.915	0.963	5.583	4.596	4.596	0.000	0.000	0.000	0.000
551	A	572	GLU	-1	-0.971	-0.990	8.842	-1.257	-1.257	0.000	0.000	0.000	0.000
552	A	573	HIS	1	0.877	0.952	11.806	0.880	0.880	0.000	0.000	0.000	0.000
553	A	574	LEU	0	0.036	0.022	14.250	0.122	0.122	0.000	0.000	0.000	0.000
554	A	575	ASN	0	0.003	0.002	16.432	0.038	0.038	0.000	0.000	0.000	0.000
555	A	576	GLU	-1	-0.865	-0.938	18.474	-0.408	-0.408	0.000	0.000	0.000	0.000
556	A	577	ILE	0	-0.059	-0.018	17.389	0.039	0.039	0.000	0.000	0.000	0.000
557	A	578	THR	0	-0.056	-0.046	19.893	0.043	0.043	0.000	0.000	0.000	0.000
558	A	579	ASP	-1	-0.841	-0.919	22.402	-0.256	-0.256	0.000	0.000	0.000	0.000
559	A	580	PHE	0	-0.047	-0.041	24.445	0.010	0.010	0.000	0.000	0.000	0.000
560	A	581	THR	0	-0.055	-0.014	26.595	0.027	0.027	0.000	0.000	0.000	0.000
561	A	582	THR	0	-0.038	-0.028	27.721	0.017	0.017	0.000	0.000	0.000	0.000
562	A	583	ASP	-1	-0.917	-0.954	29.020	-0.224	-0.224	0.000	0.000	0.000	0.000
563	A	584	THR	0	-0.048	-0.012	29.909	-0.011	-0.011	0.000	0.000	0.000	0.000
564	A	585	GLU	-1	-0.917	-0.952	31.563	-0.184	-0.184	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.083	-0.065	33.677	-0.004	-0.004	0.000	0.000	0.000	0.000
566	A	587	PRO	0	-0.004	0.021	33.517	0.011	0.011	0.000	0.000	0.000	0.000
567	A	588	LYS	1	0.961	0.960	36.770	0.133	0.133	0.000	0.000	0.000	0.000
568	A	589	SER	0	0.001	-0.003	38.817	0.006	0.006	0.000	0.000	0.000	0.000
569	A	590	THR	0	0.044	0.015	36.489	-0.005	-0.005	0.000	0.000	0.000	0.000
570	A	591	THR	0	0.028	-0.006	37.020	-0.005	-0.005	0.000	0.000	0.000	0.000
571	A	592	GLU	-1	-0.878	-0.938	38.149	-0.159	-0.159	0.000	0.000	0.000	0.000
572	A	593	SER	0	-0.055	-0.052	32.412	-0.004	-0.004	0.000	0.000	0.000	0.000
573	A	594	SER	0	0.012	-0.013	33.402	-0.014	-0.014	0.000	0.000	0.000	0.000
574	A	595	MET	0	-0.032	-0.011	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	596	ALA	0	0.061	0.033	33.272	0.000	0.000	0.000	0.000	0.000	0.000
576	A	597	ILE	0	-0.031	-0.009	28.875	-0.008	-0.008	0.000	0.000	0.000	0.000
577	A	598	LEU	0	-0.038	-0.027	30.320	-0.010	-0.010	0.000	0.000	0.000	0.000
578	A	599	SER	0	-0.037	-0.014	32.326	0.000	0.000	0.000	0.000	0.000	0.000
579	A	600	ALA	0	0.036	0.022	27.776	0.002	0.002	0.000	0.000	0.000	0.000
580	A	601	VAL	0	-0.049	-0.035	26.668	-0.010	-0.010	0.000	0.000	0.000	0.000
581	A	602	GLY	0	-0.037	-0.008	28.426	0.002	0.002	0.000	0.000	0.000	0.000
582	A	603	GLY	0	-0.035	-0.003	29.593	0.017	0.017	0.000	0.000	0.000	0.000

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