FMO DATABASE

FMODB ID: LR3M9

Calculation Name: 1EA5-A-Xray549

Preferred Name: Acetylcholinesterase

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EA5

Chain ID: A

ChEMBL ID: CHEMBL4780

UniProt ID: P04058

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	529
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11748183.076072
FMO2-HF: Nuclear repulsion	11536251.884275
FMO2-HF: Total energy	-211931.191797
FMO2-MP2: Total energy	-212547.215827

3D Structure Molmil

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:SER)

Summations of interaction energy for fragment #1(A:4: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.
34.172	38.82	1.373	-2.313	-3.708	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.920

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	LEU	0	0.039	0.040	2.755	0.513	3.307	0.386	-1.308	-1.871	0.007
4	A	7	LEU	0	-0.027	0.005	2.458	-0.280	1.456	0.987	-0.973	-1.751	-0.009
5	A	8	VAL	0	0.008	0.013	3.940	-4.419	-4.396	0.001	-0.021	-0.003	0.000
13	A	16	MET	0	-0.031	-0.027	4.257	-5.458	-5.363	-0.001	-0.011	-0.083	0.000
6	A	9	ASN	0	-0.005	0.005	7.355	1.775	1.775	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.009	-0.015	9.640	1.054	1.054	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.872	0.915	13.266	16.681	16.681	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.029	0.035	16.288	0.857	0.857	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.086	0.060	14.208	0.596	0.596	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.850	0.931	8.743	28.512	28.512	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.050	0.042	9.029	1.994	1.994	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.036	0.031	6.790	3.409	3.409	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.022	-0.022	7.079	-2.027	-2.027	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.858	0.928	7.713	27.814	27.814	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.019	0.010	9.382	1.296	1.296	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.032	0.016	13.222	-0.267	-0.267	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.039	-0.031	15.988	0.640	0.640	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.036	0.023	18.686	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.010	-0.007	20.640	0.040	0.040	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.018	0.034	16.798	-0.580	-0.580	0.000	0.000	0.000	0.000
23	A	26	HIS	0	0.021	0.000	12.338	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.021	0.010	12.150	-0.777	-0.777	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.016	-0.010	8.237	-1.108	-1.108	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.005	0.008	10.015	1.567	1.567	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.040	-0.030	7.087	-2.497	-2.497	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.015	-0.003	12.038	1.341	1.341	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.079	0.038	14.703	-0.657	-0.657	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.017	-0.014	13.203	-0.656	-0.656	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.000	0.015	16.367	0.784	0.784	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.034	-0.019	18.994	-0.587	-0.587	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.023	0.001	21.462	0.284	0.284	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.840	-0.913	23.661	-13.348	-13.348	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.018	0.012	24.913	0.241	0.241	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.013	0.008	27.416	0.287	0.287	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.027	0.002	29.904	0.306	0.306	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.054	0.025	32.614	0.054	0.054	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.043	0.016	34.616	0.344	0.344	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.049	-0.024	29.708	0.095	0.095	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.784	0.876	34.758	8.154	8.154	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.016	-0.007	36.318	0.199	0.199	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.834	0.916	35.638	8.375	8.375	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.830	0.873	34.395	7.996	7.996	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.002	0.013	28.876	0.023	0.023	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.908	-0.955	29.100	-10.079	-10.079	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.005	-0.023	24.744	-0.291	-0.291	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.807	0.911	19.917	13.940	13.940	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.929	0.954	22.071	11.104	11.104	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.031	-0.024	18.779	-0.470	-0.470	0.000	0.000	0.000	0.000
51	A	54	TRP	0	-0.012	-0.008	12.948	0.995	0.995	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.017	-0.014	15.856	-1.025	-1.025	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.008	-0.002	13.155	0.361	0.361	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.076	-0.060	7.575	-1.595	-1.595	0.000	0.000	0.000	0.000
55	A	58	TRP	0	0.048	0.035	10.910	0.885	0.885	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.042	0.030	10.724	-3.604	-3.604	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.047	0.024	10.587	1.360	1.360	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.034	-0.047	10.051	0.171	0.171	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.005	-0.006	11.648	0.632	0.632	0.000	0.000	0.000	0.000
60	A	63	TYR	0	0.001	-0.012	15.522	-0.277	-0.277	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.022	0.009	18.595	0.047	0.047	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.010	-0.017	20.721	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	66	ASN	0	-0.036	-0.022	24.443	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	67	CYS	0	-0.002	-0.017	25.415	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.003	0.001	29.949	0.328	0.328	0.000	0.000	0.000	0.000
66	A	69	GLN	0	0.001	-0.024	31.331	0.133	0.133	0.000	0.000	0.000	0.000
67	A	70	TYR	0	0.061	0.028	35.678	0.039	0.039	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.013	-0.007	34.801	-0.208	-0.208	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.802	-0.888	37.343	-7.323	-7.323	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.910	-0.953	38.784	-7.642	-7.642	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.061	-0.027	41.372	0.200	0.200	0.000	0.000	0.000	0.000
72	A	75	PHE	0	-0.027	-0.035	41.952	0.213	0.213	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.031	0.018	40.113	-0.196	-0.196	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.036	-0.015	38.002	0.154	0.154	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.051	-0.022	38.687	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.045	0.008	34.655	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.031	0.012	35.311	-0.208	-0.208	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.036	0.013	37.499	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.853	-0.931	34.309	-8.473	-8.473	0.000	0.000	0.000	0.000
80	A	83	MET	0	-0.056	-0.003	31.539	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	84	TRP	0	-0.059	-0.045	31.085	-0.506	-0.506	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.009	0.015	32.753	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	86	PRO	0	-0.022	-0.013	29.358	-0.308	-0.308	0.000	0.000	0.000	0.000
84	A	87	ASN	0	0.056	0.041	24.585	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.812	0.903	20.521	12.285	12.285	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.814	-0.894	26.012	-9.596	-9.596	0.000	0.000	0.000	0.000
87	A	90	MET	0	0.017	0.024	27.430	-0.402	-0.402	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.027	-0.017	27.737	0.280	0.280	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.766	-0.865	29.835	-8.903	-8.903	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.891	-0.930	25.027	-12.494	-12.494	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.011	0.015	24.845	-0.216	-0.216	0.000	0.000	0.000	0.000
92	A	96	TYR	0	-0.067	-0.058	19.139	-0.905	-0.905	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.052	-0.002	17.318	0.615	0.615	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.008	-0.009	16.949	-1.291	-1.291	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.020	-0.010	14.096	0.646	0.646	0.000	0.000	0.000	0.000
96	A	100	TRP	0	0.027	0.017	14.254	-1.197	-1.197	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.017	-0.023	11.276	0.523	0.523	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.032	0.020	12.496	-1.127	-1.127	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.077	-0.048	9.411	-1.740	-1.740	0.000	0.000	0.000	0.000
100	A	104	PRO	0	0.036	0.008	9.752	1.146	1.146	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.813	0.897	5.170	44.969	44.969	0.000	0.000	0.000	0.000
102	A	106	PRO	0	0.012	0.019	10.353	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.885	0.931	10.145	25.863	25.863	0.000	0.000	0.000	0.000
104	A	108	SER	0	0.044	0.011	14.478	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	109	THR	0	-0.038	-0.006	17.038	1.248	1.248	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.039	0.019	19.195	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.013	0.005	19.004	-0.591	-0.591	0.000	0.000	0.000	0.000
108	A	112	MET	0	-0.007	0.006	21.552	0.763	0.763	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.017	-0.016	22.268	-0.656	-0.656	0.000	0.000	0.000	0.000
110	A	114	TRP	0	-0.002	0.010	23.997	0.518	0.518	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.036	-0.025	25.738	-0.301	-0.301	0.000	0.000	0.000	0.000
112	A	116	TYR	0	0.048	0.034	26.815	0.019	0.019	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.027	0.021	30.023	0.178	0.178	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.064	0.030	33.078	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.000	-0.007	35.778	0.105	0.105	0.000	0.000	0.000	0.000
116	A	120	PHE	0	-0.021	-0.035	36.005	0.173	0.173	0.000	0.000	0.000	0.000
117	A	121	TYR	0	0.053	0.039	36.968	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	122	SER	0	0.024	0.019	34.776	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.066	0.034	31.747	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.032	-0.022	26.870	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.006	-0.013	22.896	0.043	0.043	0.000	0.000	0.000	0.000
122	A	126	THR	0	-0.035	-0.029	21.569	-0.447	-0.447	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.032	0.049	23.288	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.904	-0.954	24.281	-11.978	-11.978	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.001	-0.003	25.223	-0.312	-0.312	0.000	0.000	0.000	0.000
126	A	130	TYR	0	0.011	0.000	24.986	0.102	0.102	0.000	0.000	0.000	0.000
127	A	131	ASN	0	0.004	-0.005	19.591	-1.206	-1.206	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.046	0.008	20.497	0.129	0.129	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.827	0.921	17.280	14.538	14.538	0.000	0.000	0.000	0.000
130	A	134	TYR	0	0.066	0.022	18.625	-0.564	-0.564	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.067	0.046	21.673	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.025	-0.019	17.296	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.048	-0.033	17.319	-0.680	-0.680	0.000	0.000	0.000	0.000
134	A	138	THR	0	-0.049	-0.032	18.883	0.163	0.163	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.785	-0.880	22.107	-11.558	-11.558	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.969	-0.959	18.841	-15.541	-15.541	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.025	-0.002	19.257	-0.377	-0.377	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.026	-0.025	15.299	-0.724	-0.724	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.025	0.009	17.805	0.787	0.787	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.011	-0.010	18.098	-0.840	-0.840	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.005	0.017	19.978	0.856	0.856	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.023	-0.010	21.397	-0.599	-0.599	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.006	-0.027	23.753	0.346	0.346	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.099	-0.069	26.098	0.043	0.043	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.828	0.888	29.364	9.745	9.745	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.004	0.003	32.063	0.088	0.088	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.118	0.042	34.848	0.064	0.064	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.014	-0.014	38.568	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	153	PHE	0	-0.022	-0.011	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.012	-0.004	35.218	-0.178	-0.178	0.000	0.000	0.000	0.000
151	A	155	PHE	0	-0.067	-0.041	35.345	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.009	0.033	39.407	0.236	0.236	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.006	-0.009	41.679	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.019	-0.007	44.157	0.195	0.195	0.000	0.000	0.000	0.000
155	A	159	HIS	0	0.053	0.022	45.746	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.005	0.015	46.716	0.181	0.181	0.000	0.000	0.000	0.000
157	A	161	SER	0	0.004	0.004	45.286	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.027	0.008	41.512	-0.323	-0.323	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.800	-0.870	40.412	-8.149	-8.149	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.048	0.021	40.344	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.025	0.008	39.345	0.170	0.170	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.064	0.033	40.547	0.134	0.134	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.045	-0.052	37.934	-0.167	-0.167	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.002	0.018	34.665	-0.279	-0.279	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.081	0.050	32.613	-0.340	-0.340	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.042	-0.031	31.837	-0.334	-0.334	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.026	-0.022	32.040	-0.261	-0.261	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.729	-0.835	28.466	-10.617	-10.617	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.043	0.027	27.290	-0.487	-0.487	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.867	0.929	27.239	9.088	9.088	0.000	0.000	0.000	0.000
171	A	175	MET	0	-0.023	0.021	25.111	-0.372	-0.372	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.021	0.016	23.034	-0.617	-0.617	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.001	-0.012	22.714	-0.677	-0.677	0.000	0.000	0.000	0.000
174	A	178	GLN	0	-0.049	-0.032	24.085	0.078	0.078	0.000	0.000	0.000	0.000
175	A	179	TRP	0	0.029	0.007	14.490	-0.845	-0.845	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.017	0.000	19.428	-1.082	-1.082	0.000	0.000	0.000	0.000
177	A	181	HIS	0	-0.020	-0.014	19.640	-0.565	-0.565	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.860	-0.901	20.272	-14.146	-14.146	0.000	0.000	0.000	0.000
179	A	183	ASN	0	0.012	-0.010	15.404	-1.579	-1.579	0.000	0.000	0.000	0.000
180	A	184	ILE	0	0.012	0.012	14.750	-1.770	-1.770	0.000	0.000	0.000	0.000
181	A	185	GLN	0	0.047	0.023	14.919	-0.321	-0.321	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.056	-0.021	10.677	-0.958	-0.958	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.026	-0.021	9.880	-3.948	-3.948	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.014	0.014	11.698	-0.456	-0.456	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.003	0.002	13.518	1.092	1.092	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.797	-0.890	17.006	-14.219	-14.219	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.023	-0.014	18.947	0.602	0.602	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.869	0.931	21.599	13.873	13.873	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.075	-0.053	23.653	0.985	0.985	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.051	0.039	22.356	-0.313	-0.313	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.008	-0.006	24.784	0.744	0.744	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.008	0.008	26.528	-0.403	-0.403	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.007	-0.012	24.799	0.359	0.359	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.075	0.034	29.063	-0.336	-0.336	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.760	-0.882	31.496	-8.460	-8.460	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.006	0.013	34.208	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.023	0.009	35.919	0.026	0.026	0.000	0.000	0.000	0.000
198	A	202	GLY	0	0.069	0.060	32.589	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	203	GLY	0	-0.003	0.003	33.343	-0.143	-0.143	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.022	-0.020	35.359	0.065	0.065	0.000	0.000	0.000	0.000
201	A	205	SER	0	0.043	-0.013	33.222	0.055	0.055	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.035	-0.012	31.244	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.028	0.003	33.801	0.034	0.034	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.059	-0.016	36.558	0.100	0.100	0.000	0.000	0.000	0.000
205	A	209	HIS	0	0.000	0.022	31.586	0.165	0.165	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.040	-0.007	34.680	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.003	-0.003	36.713	0.150	0.150	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.023	-0.003	36.571	0.060	0.060	0.000	0.000	0.000	0.000
209	A	213	PRO	0	0.012	-0.014	36.532	-0.260	-0.260	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.017	0.010	34.849	-0.178	-0.178	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.008	-0.020	31.973	-0.275	-0.275	0.000	0.000	0.000	0.000
212	A	216	ARG	1	0.790	0.910	31.639	7.910	7.910	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.885	-0.942	31.174	-9.698	-9.698	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.053	-0.012	27.008	-0.332	-0.332	0.000	0.000	0.000	0.000
215	A	219	PHE	0	-0.003	-0.005	26.392	-0.468	-0.468	0.000	0.000	0.000	0.000
216	A	220	ARG	1	0.862	0.935	27.768	11.514	11.514	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.815	0.931	28.411	11.215	11.215	0.000	0.000	0.000	0.000
218	A	222	ALA	0	0.023	0.009	30.434	-0.301	-0.301	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.028	-0.011	30.034	0.178	0.178	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.030	-0.018	33.202	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	225	GLN	0	0.020	-0.001	31.777	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	226	SER	0	0.009	-0.034	36.253	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.024	0.000	39.136	0.082	0.082	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.051	-0.046	39.572	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	229	PRO	0	0.004	-0.002	39.732	0.028	0.028	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.045	-0.041	41.186	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	231	CYS	0	-0.020	0.031	43.155	0.115	0.115	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.018	0.005	45.193	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.033	-0.013	39.626	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	234	ALA	0	-0.027	-0.017	41.273	-0.130	-0.130	0.000	0.000	0.000	0.000
231	A	235	SER	0	-0.015	-0.017	41.894	-0.109	-0.109	0.000	0.000	0.000	0.000
232	A	236	VAL	0	0.033	0.029	44.406	0.179	0.179	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.016	-0.004	46.866	-0.085	-0.085	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.054	0.014	47.637	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.023	-0.008	49.173	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.705	-0.805	49.648	-6.168	-6.168	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.022	0.010	46.996	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.787	0.849	47.694	6.359	6.359	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.770	0.855	49.633	6.108	6.108	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.820	0.886	46.410	6.710	6.710	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.018	0.006	46.310	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	246	VAL	0	0.001	-0.011	47.629	0.006	0.006	0.000	0.000	0.000	0.000
243	A	247	GLU	-1	-0.855	-0.905	50.945	-5.818	-5.818	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.021	0.016	43.729	0.031	0.031	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.022	-0.003	48.408	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	250	ARG	1	0.824	0.897	49.800	5.796	5.796	0.000	0.000	0.000	0.000
247	A	251	ASN	0	-0.004	-0.008	50.001	0.083	0.083	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.004	0.011	45.548	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.076	-0.038	49.842	0.056	0.056	0.000	0.000	0.000	0.000
250	A	254	CYS	0	-0.059	-0.015	44.710	-0.119	-0.119	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.022	0.026	51.709	0.187	0.187	0.000	0.000	0.000	0.000
252	A	256	LEU	0	-0.006	-0.013	52.152	-0.111	-0.111	0.000	0.000	0.000	0.000
253	A	257	ASN	0	-0.054	-0.036	54.161	0.100	0.100	0.000	0.000	0.000	0.000
254	A	258	SER	0	0.027	0.012	52.315	0.014	0.014	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.732	-0.841	47.882	-6.514	-6.514	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.972	-0.974	47.482	-6.606	-6.606	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.876	-0.949	47.760	-6.141	-6.141	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.021	0.006	47.620	-0.068	-0.068	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.017	-0.026	42.585	-0.113	-0.113	0.000	0.000	0.000	0.000
260	A	264	HIS	0	0.005	0.013	43.753	-0.228	-0.228	0.000	0.000	0.000	0.000
261	A	266	LEU	0	0.024	-0.003	43.378	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.764	0.875	39.184	7.740	7.740	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.939	-0.964	40.633	-7.503	-7.503	0.000	0.000	0.000	0.000
264	A	269	LYS	1	0.850	0.962	42.476	6.728	6.728	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.889	0.929	39.327	6.910	6.910	0.000	0.000	0.000	0.000
266	A	271	PRO	0	0.003	-0.013	35.267	0.142	0.142	0.000	0.000	0.000	0.000
267	A	272	GLN	0	0.008	-0.013	38.272	-0.144	-0.144	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.791	-0.887	40.018	-6.953	-6.953	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.026	-0.024	40.323	0.152	0.152	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.022	0.001	36.967	0.074	0.074	0.000	0.000	0.000	0.000
271	A	276	ASP	-1	-0.862	-0.920	41.573	-7.087	-7.087	0.000	0.000	0.000	0.000
272	A	277	VAL	0	-0.040	-0.021	44.688	0.166	0.166	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.909	-0.951	40.534	-7.679	-7.679	0.000	0.000	0.000	0.000
274	A	279	TRP	0	-0.011	0.000	41.844	0.072	0.072	0.000	0.000	0.000	0.000
275	A	280	ASN	0	-0.016	-0.005	47.095	0.065	0.065	0.000	0.000	0.000	0.000
276	A	281	VAL	0	-0.018	-0.002	47.187	0.126	0.126	0.000	0.000	0.000	0.000
277	A	282	LEU	0	0.011	0.009	47.527	0.036	0.036	0.000	0.000	0.000	0.000
278	A	283	PRO	0	-0.071	-0.034	51.040	0.091	0.091	0.000	0.000	0.000	0.000
279	A	284	PHE	0	-0.018	-0.018	53.563	0.119	0.119	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.873	-0.916	53.346	-5.831	-5.831	0.000	0.000	0.000	0.000
281	A	286	SER	0	-0.057	-0.049	51.566	0.004	0.004	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.037	0.036	49.064	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	288	PHE	0	-0.031	-0.025	42.791	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.844	0.909	46.669	6.448	6.448	0.000	0.000	0.000	0.000
285	A	290	PHE	0	0.050	0.027	42.227	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	291	SER	0	-0.003	-0.020	44.035	0.095	0.095	0.000	0.000	0.000	0.000
287	A	292	PHE	0	-0.016	-0.002	41.125	0.097	0.097	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.012	0.008	40.253	-0.210	-0.210	0.000	0.000	0.000	0.000
289	A	294	PRO	0	-0.001	-0.002	38.301	0.079	0.079	0.000	0.000	0.000	0.000
290	A	295	VAL	0	0.007	0.004	40.876	0.210	0.210	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.033	-0.021	43.249	-0.115	-0.115	0.000	0.000	0.000	0.000
292	A	297	ASP	-1	-0.732	-0.867	41.755	-7.514	-7.514	0.000	0.000	0.000	0.000
293	A	298	GLY	0	-0.004	0.006	45.214	0.140	0.140	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.937	-0.945	40.846	-7.794	-7.794	0.000	0.000	0.000	0.000
295	A	300	PHE	0	-0.043	-0.025	34.601	-0.181	-0.181	0.000	0.000	0.000	0.000
296	A	301	PHE	0	-0.019	-0.011	39.502	-0.116	-0.116	0.000	0.000	0.000	0.000
297	A	302	PRO	0	-0.023	-0.011	42.051	0.167	0.167	0.000	0.000	0.000	0.000
298	A	303	THR	0	0.012	-0.004	45.153	0.134	0.134	0.000	0.000	0.000	0.000
299	A	304	SER	0	0.056	0.028	46.649	-0.136	-0.136	0.000	0.000	0.000	0.000
300	A	305	LEU	0	0.086	0.049	43.456	0.029	0.029	0.000	0.000	0.000	0.000
301	A	306	GLU	-1	-0.763	-0.865	46.686	-6.438	-6.438	0.000	0.000	0.000	0.000
302	A	307	SER	0	-0.034	-0.020	49.515	0.009	0.009	0.000	0.000	0.000	0.000
303	A	308	MET	0	-0.026	0.015	42.115	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.022	0.008	43.773	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	310	ASN	0	-0.003	0.001	46.964	0.014	0.014	0.000	0.000	0.000	0.000
306	A	311	SER	0	-0.072	-0.059	48.637	0.040	0.040	0.000	0.000	0.000	0.000
307	A	312	GLY	0	0.067	0.042	45.943	0.004	0.004	0.000	0.000	0.000	0.000
308	A	313	ASN	0	-0.043	-0.001	43.685	-0.345	-0.345	0.000	0.000	0.000	0.000
309	A	314	PHE	0	0.017	0.000	40.337	-0.068	-0.068	0.000	0.000	0.000	0.000
310	A	315	LYS	1	0.820	0.923	31.767	10.082	10.082	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.832	0.929	37.939	7.659	7.659	0.000	0.000	0.000	0.000
312	A	317	THR	0	-0.015	-0.031	33.315	-0.139	-0.139	0.000	0.000	0.000	0.000
313	A	318	GLN	0	-0.005	-0.007	34.032	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	ILE	0	-0.015	-0.015	35.026	-0.255	-0.255	0.000	0.000	0.000	0.000
315	A	320	LEU	0	-0.009	0.007	33.533	0.238	0.238	0.000	0.000	0.000	0.000
316	A	321	LEU	0	0.009	-0.013	35.830	-0.168	-0.168	0.000	0.000	0.000	0.000
317	A	322	GLY	0	0.053	0.008	38.118	0.163	0.163	0.000	0.000	0.000	0.000
318	A	323	VAL	0	-0.052	-0.004	39.745	-0.107	-0.107	0.000	0.000	0.000	0.000
319	A	324	ASN	0	-0.016	-0.031	37.897	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.833	0.899	41.911	6.604	6.604	0.000	0.000	0.000	0.000
321	A	326	ASP	-1	-0.755	-0.845	44.608	-6.525	-6.525	0.000	0.000	0.000	0.000
322	A	327	GLU	-1	-0.737	-0.844	41.809	-7.788	-7.788	0.000	0.000	0.000	0.000
323	A	328	GLY	0	0.038	0.012	44.697	-0.089	-0.089	0.000	0.000	0.000	0.000
324	A	329	SER	0	0.011	0.004	45.187	-0.054	-0.054	0.000	0.000	0.000	0.000
325	A	330	PHE	0	-0.046	-0.026	38.589	0.082	0.082	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.014	-0.020	41.584	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.013	0.012	46.419	0.092	0.092	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.050	-0.025	45.031	0.099	0.099	0.000	0.000	0.000	0.000
329	A	334	TYR	0	-0.058	-0.068	41.240	0.044	0.044	0.000	0.000	0.000	0.000
330	A	335	GLY	0	0.000	0.010	47.399	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	336	ALA	0	-0.025	0.005	50.557	0.104	0.104	0.000	0.000	0.000	0.000
332	A	337	PRO	0	0.011	0.011	53.498	-0.035	-0.035	0.000	0.000	0.000	0.000
333	A	338	GLY	0	0.046	0.013	56.483	0.008	0.008	0.000	0.000	0.000	0.000
334	A	339	PHE	0	-0.011	-0.018	51.479	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.035	-0.030	51.155	0.035	0.035	0.000	0.000	0.000	0.000
336	A	341	LYS	1	0.853	0.926	44.263	6.743	6.743	0.000	0.000	0.000	0.000
337	A	342	ASP	-1	-0.850	-0.905	48.226	-6.505	-6.505	0.000	0.000	0.000	0.000
338	A	343	SER	0	0.019	0.000	50.675	0.122	0.122	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.845	-0.930	52.351	-5.585	-5.585	0.000	0.000	0.000	0.000
340	A	345	SER	0	0.037	0.043	52.385	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	346	LYS	1	0.827	0.906	54.920	5.339	5.339	0.000	0.000	0.000	0.000
342	A	347	ILE	0	-0.016	0.012	55.394	0.058	0.058	0.000	0.000	0.000	0.000
343	A	348	SER	0	0.014	-0.018	59.314	0.080	0.080	0.000	0.000	0.000	0.000
344	A	349	ARG	1	0.897	0.942	62.164	4.893	4.893	0.000	0.000	0.000	0.000
345	A	350	GLU	-1	-0.864	-0.948	64.015	-4.819	-4.819	0.000	0.000	0.000	0.000
346	A	351	ASP	-1	-0.811	-0.883	58.995	-5.293	-5.293	0.000	0.000	0.000	0.000
347	A	352	PHE	0	-0.027	-0.002	58.813	-0.100	-0.100	0.000	0.000	0.000	0.000
348	A	353	MET	0	-0.014	-0.009	59.927	-0.071	-0.071	0.000	0.000	0.000	0.000
349	A	354	SER	0	-0.040	-0.027	59.576	-0.030	-0.030	0.000	0.000	0.000	0.000
350	A	355	GLY	0	0.036	0.015	56.135	-0.080	-0.080	0.000	0.000	0.000	0.000
351	A	356	VAL	0	-0.027	-0.002	55.962	-0.127	-0.127	0.000	0.000	0.000	0.000
352	A	357	LYS	1	0.944	0.973	57.415	5.211	5.211	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.009	0.013	53.790	-0.062	-0.062	0.000	0.000	0.000	0.000
354	A	359	SER	0	-0.019	-0.033	52.557	-0.178	-0.178	0.000	0.000	0.000	0.000
355	A	360	VAL	0	-0.083	-0.045	52.990	-0.114	-0.114	0.000	0.000	0.000	0.000
356	A	361	PRO	0	0.013	0.022	52.886	0.107	0.107	0.000	0.000	0.000	0.000
357	A	362	HIS	0	-0.047	-0.027	53.993	0.035	0.035	0.000	0.000	0.000	0.000
358	A	363	ALA	0	-0.034	-0.013	56.978	0.048	0.048	0.000	0.000	0.000	0.000
359	A	364	ASN	0	-0.005	-0.012	59.949	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	365	ASP	-1	-0.842	-0.940	63.514	-4.923	-4.923	0.000	0.000	0.000	0.000
361	A	366	LEU	0	0.011	0.015	65.667	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	367	GLY	0	0.022	-0.001	62.297	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	368	LEU	0	-0.026	-0.008	59.888	-0.076	-0.076	0.000	0.000	0.000	0.000
364	A	369	ASP	-1	-0.862	-0.917	62.549	-4.794	-4.794	0.000	0.000	0.000	0.000
365	A	370	ALA	0	-0.058	-0.030	63.118	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	371	VAL	0	-0.029	-0.023	58.017	-0.035	-0.035	0.000	0.000	0.000	0.000
367	A	372	THR	0	0.024	-0.006	60.856	-0.042	-0.042	0.000	0.000	0.000	0.000
368	A	373	LEU	0	-0.073	-0.022	63.017	0.020	0.020	0.000	0.000	0.000	0.000
369	A	374	GLN	0	-0.047	-0.034	59.320	0.080	0.080	0.000	0.000	0.000	0.000
370	A	375	TYR	0	-0.029	-0.051	54.356	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	376	THR	0	0.030	0.016	60.340	-0.040	-0.040	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.812	-0.890	63.337	-4.851	-4.851	0.000	0.000	0.000	0.000
373	A	378	TRP	0	0.001	-0.022	65.047	0.048	0.048	0.000	0.000	0.000	0.000
374	A	379	MET	0	-0.075	-0.028	67.845	0.110	0.110	0.000	0.000	0.000	0.000
375	A	380	ASP	-1	-0.832	-0.896	65.458	-4.839	-4.839	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.860	-0.921	65.685	-4.733	-4.733	0.000	0.000	0.000	0.000
377	A	382	ASN	0	-0.003	-0.005	65.307	-0.089	-0.089	0.000	0.000	0.000	0.000
378	A	383	ASN	0	-0.054	-0.028	62.144	-0.100	-0.100	0.000	0.000	0.000	0.000
379	A	384	GLY	0	0.058	0.023	61.156	-0.065	-0.065	0.000	0.000	0.000	0.000
380	A	385	ILE	0	-0.057	-0.024	56.819	-0.099	-0.099	0.000	0.000	0.000	0.000
381	A	386	LYS	1	0.783	0.867	57.515	4.928	4.928	0.000	0.000	0.000	0.000
382	A	387	ASN	0	0.001	0.001	58.659	-0.065	-0.065	0.000	0.000	0.000	0.000
383	A	388	ARG	1	0.802	0.898	52.488	5.786	5.786	0.000	0.000	0.000	0.000
384	A	389	ASP	-1	-0.840	-0.920	53.555	-5.929	-5.929	0.000	0.000	0.000	0.000
385	A	390	GLY	0	0.009	0.005	53.927	-0.087	-0.087	0.000	0.000	0.000	0.000
386	A	391	LEU	0	0.000	-0.001	54.133	-0.035	-0.035	0.000	0.000	0.000	0.000
387	A	392	ASP	-1	-0.805	-0.909	48.608	-6.662	-6.662	0.000	0.000	0.000	0.000
388	A	393	ASP	-1	-0.811	-0.901	50.307	-6.210	-6.210	0.000	0.000	0.000	0.000
389	A	394	ILE	0	-0.039	-0.005	51.853	-0.062	-0.062	0.000	0.000	0.000	0.000
390	A	395	VAL	0	-0.016	0.007	47.924	-0.090	-0.090	0.000	0.000	0.000	0.000
391	A	396	GLY	0	0.071	0.018	47.122	-0.139	-0.139	0.000	0.000	0.000	0.000
392	A	397	ASP	-1	-0.763	-0.828	47.660	-6.332	-6.332	0.000	0.000	0.000	0.000
393	A	398	HIS	0	0.024	0.027	49.679	-0.075	-0.075	0.000	0.000	0.000	0.000
394	A	399	ASN	0	0.024	-0.005	46.309	-0.058	-0.058	0.000	0.000	0.000	0.000
395	A	400	VAL	0	0.000	0.019	42.443	-0.189	-0.189	0.000	0.000	0.000	0.000
396	A	401	ILE	0	0.029	0.010	45.046	-0.068	-0.068	0.000	0.000	0.000	0.000
397	A	402	CYS	0	-0.044	-0.003	46.661	-0.038	-0.038	0.000	0.000	0.000	0.000
398	A	403	PRO	0	0.042	0.032	45.705	0.007	0.007	0.000	0.000	0.000	0.000
399	A	404	LEU	0	0.056	0.039	40.866	-0.051	-0.051	0.000	0.000	0.000	0.000
400	A	405	MET	0	-0.018	-0.012	44.745	-0.099	-0.099	0.000	0.000	0.000	0.000
401	A	406	HIS	0	-0.084	-0.049	47.694	0.116	0.116	0.000	0.000	0.000	0.000
402	A	407	PHE	0	-0.007	-0.003	39.807	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	408	VAL	0	0.030	0.013	42.870	-0.045	-0.045	0.000	0.000	0.000	0.000
404	A	409	ASN	0	-0.037	-0.012	44.958	0.024	0.024	0.000	0.000	0.000	0.000
405	A	410	LYS	1	0.818	0.918	46.848	6.352	6.352	0.000	0.000	0.000	0.000
406	A	411	TYR	0	0.015	-0.002	38.417	-0.029	-0.029	0.000	0.000	0.000	0.000
407	A	412	THR	0	-0.001	-0.024	44.358	-0.093	-0.093	0.000	0.000	0.000	0.000
408	A	413	LYS	1	0.874	0.969	45.536	6.357	6.357	0.000	0.000	0.000	0.000
409	A	414	PHE	0	-0.034	-0.028	44.801	0.095	0.095	0.000	0.000	0.000	0.000
410	A	415	GLY	0	0.006	0.013	41.238	-0.140	-0.140	0.000	0.000	0.000	0.000
411	A	416	ASN	0	-0.063	-0.026	38.270	-0.074	-0.074	0.000	0.000	0.000	0.000
412	A	417	GLY	0	0.030	0.012	39.742	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	418	THR	0	0.002	-0.005	39.391	-0.238	-0.238	0.000	0.000	0.000	0.000
414	A	419	TYR	0	-0.008	0.000	37.922	0.127	0.127	0.000	0.000	0.000	0.000
415	A	420	LEU	0	0.016	0.017	39.454	-0.135	-0.135	0.000	0.000	0.000	0.000
416	A	421	TYR	0	0.008	-0.002	36.678	0.003	0.003	0.000	0.000	0.000	0.000
417	A	422	PHE	0	-0.012	-0.006	41.343	0.058	0.058	0.000	0.000	0.000	0.000
418	A	423	PHE	0	0.018	0.011	37.075	0.023	0.023	0.000	0.000	0.000	0.000
419	A	424	ASN	0	0.010	-0.003	41.079	-0.037	-0.037	0.000	0.000	0.000	0.000
420	A	425	HIS	0	-0.016	-0.011	38.674	0.257	0.257	0.000	0.000	0.000	0.000
421	A	426	ARG	1	0.764	0.868	40.780	6.873	6.873	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.001	-0.009	37.374	0.044	0.044	0.000	0.000	0.000	0.000
423	A	428	SER	0	-0.039	-0.059	38.646	0.104	0.104	0.000	0.000	0.000	0.000
424	A	429	ASN	0	-0.023	-0.017	34.531	0.255	0.255	0.000	0.000	0.000	0.000
425	A	430	LEU	0	-0.041	-0.007	37.767	-0.100	-0.100	0.000	0.000	0.000	0.000
426	A	431	VAL	0	0.013	0.008	38.426	0.179	0.179	0.000	0.000	0.000	0.000
427	A	432	TRP	0	-0.025	-0.003	38.848	0.291	0.291	0.000	0.000	0.000	0.000
428	A	433	PRO	0	0.015	0.021	42.959	0.000	0.000	0.000	0.000	0.000	0.000
429	A	434	GLU	-1	-0.818	-0.912	46.418	-6.813	-6.813	0.000	0.000	0.000	0.000
430	A	435	TRP	0	-0.065	-0.037	48.072	-0.016	-0.016	0.000	0.000	0.000	0.000
431	A	436	MET	0	-0.019	0.010	43.932	0.031	0.031	0.000	0.000	0.000	0.000
432	A	437	GLY	0	0.002	0.017	45.694	-0.106	-0.106	0.000	0.000	0.000	0.000
433	A	438	VAL	0	-0.096	-0.064	41.184	-0.159	-0.159	0.000	0.000	0.000	0.000
434	A	439	ILE	0	0.054	0.035	40.632	-0.031	-0.031	0.000	0.000	0.000	0.000
435	A	440	HIS	1	0.785	0.876	38.131	7.777	7.777	0.000	0.000	0.000	0.000
436	A	441	GLY	0	0.055	0.025	36.164	-0.037	-0.037	0.000	0.000	0.000	0.000
437	A	442	TYR	0	0.003	-0.009	34.864	-0.205	-0.205	0.000	0.000	0.000	0.000
438	A	443	GLU	-1	-0.775	-0.868	34.709	-8.990	-8.990	0.000	0.000	0.000	0.000
439	A	444	ILE	0	-0.031	-0.013	29.578	-0.333	-0.333	0.000	0.000	0.000	0.000
440	A	445	GLU	-1	-0.806	-0.888	29.731	-9.493	-9.493	0.000	0.000	0.000	0.000
441	A	446	PHE	0	0.011	-0.005	29.668	-0.287	-0.287	0.000	0.000	0.000	0.000
442	A	447	VAL	0	-0.035	-0.005	28.256	-0.213	-0.213	0.000	0.000	0.000	0.000
443	A	448	PHE	0	-0.013	-0.016	23.553	-0.529	-0.529	0.000	0.000	0.000	0.000
444	A	449	GLY	0	0.009	-0.007	25.012	-0.516	-0.516	0.000	0.000	0.000	0.000
445	A	450	LEU	0	-0.012	-0.003	25.897	-0.151	-0.151	0.000	0.000	0.000	0.000
446	A	451	PRO	0	0.016	0.003	27.921	-0.031	-0.031	0.000	0.000	0.000	0.000
447	A	452	LEU	0	-0.074	-0.033	25.651	0.144	0.144	0.000	0.000	0.000	0.000
448	A	453	VAL	0	-0.071	-0.025	24.949	-0.136	-0.136	0.000	0.000	0.000	0.000
449	A	454	LYS	1	0.892	0.944	27.633	10.247	10.247	0.000	0.000	0.000	0.000
450	A	455	GLU	-1	-0.884	-0.954	26.239	-10.669	-10.669	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.035	-0.012	27.823	0.131	0.131	0.000	0.000	0.000	0.000
452	A	457	ASN	0	-0.055	-0.026	31.699	0.275	0.275	0.000	0.000	0.000	0.000
453	A	458	TYR	0	-0.020	-0.006	31.161	0.110	0.110	0.000	0.000	0.000	0.000
454	A	459	THR	0	-0.014	-0.035	35.234	-0.024	-0.024	0.000	0.000	0.000	0.000
455	A	460	ALA	0	0.005	-0.005	35.239	-0.250	-0.250	0.000	0.000	0.000	0.000
456	A	461	GLU	-1	-0.865	-0.948	35.783	-7.940	-7.940	0.000	0.000	0.000	0.000
457	A	462	GLU	-1	-0.696	-0.781	35.338	-8.225	-8.225	0.000	0.000	0.000	0.000
458	A	463	GLU	-1	-0.761	-0.852	29.819	-10.439	-10.439	0.000	0.000	0.000	0.000
459	A	464	ALA	0	-0.044	-0.028	32.130	-0.264	-0.264	0.000	0.000	0.000	0.000
460	A	465	LEU	0	-0.039	-0.009	34.267	-0.105	-0.105	0.000	0.000	0.000	0.000
461	A	466	SER	0	-0.001	-0.010	29.973	-0.202	-0.202	0.000	0.000	0.000	0.000
462	A	467	ARG	1	0.854	0.898	26.213	10.739	10.739	0.000	0.000	0.000	0.000
463	A	468	ARG	1	0.886	0.957	30.540	8.046	8.046	0.000	0.000	0.000	0.000
464	A	469	ILE	0	0.011	0.010	31.533	-0.045	-0.045	0.000	0.000	0.000	0.000
465	A	470	MET	0	-0.010	0.019	26.295	-0.329	-0.329	0.000	0.000	0.000	0.000
466	A	471	HIS	1	0.811	0.865	27.939	10.799	10.799	0.000	0.000	0.000	0.000
467	A	472	TYR	0	-0.067	-0.032	29.888	0.003	0.003	0.000	0.000	0.000	0.000
468	A	473	TRP	0	0.014	-0.016	29.041	0.080	0.080	0.000	0.000	0.000	0.000
469	A	474	ALA	0	0.029	0.017	25.803	-0.155	-0.155	0.000	0.000	0.000	0.000
470	A	475	THR	0	-0.037	-0.030	27.586	-0.311	-0.311	0.000	0.000	0.000	0.000
471	A	476	PHE	0	-0.024	0.004	29.857	0.053	0.053	0.000	0.000	0.000	0.000
472	A	477	ALA	0	0.013	-0.002	26.639	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	478	LYS	1	0.850	0.925	23.561	12.895	12.895	0.000	0.000	0.000	0.000
474	A	479	THR	0	-0.019	-0.030	27.447	0.151	0.151	0.000	0.000	0.000	0.000
475	A	480	GLY	0	-0.015	-0.009	30.913	0.189	0.189	0.000	0.000	0.000	0.000
476	A	481	ASN	0	-0.014	-0.017	33.506	0.439	0.439	0.000	0.000	0.000	0.000
477	A	482	PRO	0	0.019	0.017	33.670	-0.265	-0.265	0.000	0.000	0.000	0.000
478	A	483	ASN	0	-0.080	-0.053	34.362	0.025	0.025	0.000	0.000	0.000	0.000
479	A	484	GLU	-1	-0.769	-0.860	30.783	-10.501	-10.501	0.000	0.000	0.000	0.000
480	A	485	PRO	0	-0.019	-0.015	33.019	0.371	0.371	0.000	0.000	0.000	0.000
481	A	486	HIS	0	-0.034	-0.019	35.645	0.012	0.012	0.000	0.000	0.000	0.000
482	A	487	SER	0	-0.031	-0.005	35.931	0.100	0.100	0.000	0.000	0.000	0.000
483	A	488	GLN	0	-0.033	-0.027	37.823	0.334	0.334	0.000	0.000	0.000	0.000
484	A	489	GLU	-1	-0.814	-0.879	36.684	-8.218	-8.218	0.000	0.000	0.000	0.000
485	A	490	SER	0	-0.031	-0.047	39.765	0.228	0.228	0.000	0.000	0.000	0.000
486	A	491	LYS	1	0.914	0.953	40.240	7.617	7.617	0.000	0.000	0.000	0.000
487	A	492	TRP	0	0.076	0.034	36.079	0.124	0.124	0.000	0.000	0.000	0.000
488	A	493	PRO	0	-0.069	-0.029	41.429	-0.078	-0.078	0.000	0.000	0.000	0.000
489	A	494	LEU	0	-0.005	0.004	41.285	-0.101	-0.101	0.000	0.000	0.000	0.000
490	A	495	PHE	0	0.008	0.011	43.357	0.216	0.216	0.000	0.000	0.000	0.000
491	A	496	THR	0	-0.006	-0.021	45.285	0.016	0.016	0.000	0.000	0.000	0.000
492	A	497	THR	0	0.076	0.018	48.085	0.035	0.035	0.000	0.000	0.000	0.000
493	A	498	LYS	1	0.916	0.985	50.783	5.941	5.941	0.000	0.000	0.000	0.000
494	A	499	GLU	-1	-0.850	-0.934	50.475	-5.992	-5.992	0.000	0.000	0.000	0.000
495	A	500	GLN	0	-0.045	-0.028	49.092	0.039	0.039	0.000	0.000	0.000	0.000
496	A	501	LYS	1	0.843	0.914	47.390	6.381	6.381	0.000	0.000	0.000	0.000
497	A	502	PHE	0	-0.014	-0.002	44.556	-0.120	-0.120	0.000	0.000	0.000	0.000
498	A	503	ILE	0	0.021	0.001	39.404	0.166	0.166	0.000	0.000	0.000	0.000
499	A	504	ASP	-1	-0.785	-0.873	43.346	-6.853	-6.853	0.000	0.000	0.000	0.000
500	A	505	LEU	0	-0.063	-0.037	36.850	-0.136	-0.136	0.000	0.000	0.000	0.000
501	A	506	ASN	0	0.055	0.010	40.489	-0.063	-0.063	0.000	0.000	0.000	0.000
502	A	507	THR	0	0.040	0.010	39.164	-0.087	-0.087	0.000	0.000	0.000	0.000
503	A	508	GLU	-1	-0.908	-0.934	41.067	-6.643	-6.643	0.000	0.000	0.000	0.000
504	A	509	PRO	0	-0.025	-0.025	42.895	-0.155	-0.155	0.000	0.000	0.000	0.000
505	A	510	MET	0	-0.005	0.041	40.451	0.178	0.178	0.000	0.000	0.000	0.000
506	A	511	LYS	1	0.901	0.960	44.149	6.761	6.761	0.000	0.000	0.000	0.000
507	A	512	VAL	0	0.012	0.011	46.041	-0.103	-0.103	0.000	0.000	0.000	0.000
508	A	513	HIS	1	0.765	0.867	47.878	6.749	6.749	0.000	0.000	0.000	0.000
509	A	514	GLN	0	0.048	0.003	49.197	-0.132	-0.132	0.000	0.000	0.000	0.000
510	A	515	ARG	1	0.938	0.973	50.900	5.892	5.892	0.000	0.000	0.000	0.000
511	A	516	LEU	0	0.028	0.016	45.783	0.132	0.132	0.000	0.000	0.000	0.000
512	A	517	ARG	1	0.784	0.837	49.717	6.176	6.176	0.000	0.000	0.000	0.000
513	A	518	VAL	0	0.008	0.005	52.361	0.068	0.068	0.000	0.000	0.000	0.000
514	A	519	GLN	0	0.003	-0.001	54.371	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	520	MET	0	0.051	0.057	54.146	0.100	0.100	0.000	0.000	0.000	0.000
516	A	522	VAL	0	-0.021	-0.006	53.927	-0.006	-0.006	0.000	0.000	0.000	0.000
517	A	523	PHE	0	0.045	0.019	57.161	0.047	0.047	0.000	0.000	0.000	0.000
518	A	524	TRP	0	0.035	-0.013	53.447	0.036	0.036	0.000	0.000	0.000	0.000
519	A	525	ASN	0	-0.043	-0.030	50.812	-0.017	-0.017	0.000	0.000	0.000	0.000
520	A	526	GLN	0	-0.060	-0.031	54.608	0.092	0.092	0.000	0.000	0.000	0.000
521	A	527	PHE	0	-0.063	-0.017	58.197	0.088	0.088	0.000	0.000	0.000	0.000
522	A	528	LEU	0	0.068	0.046	57.053	0.056	0.056	0.000	0.000	0.000	0.000
523	A	529	PRO	0	0.004	-0.004	55.878	0.047	0.047	0.000	0.000	0.000	0.000
524	A	530	LYS	1	0.875	0.936	58.462	5.250	5.250	0.000	0.000	0.000	0.000
525	A	531	LEU	0	-0.012	0.002	61.858	0.059	0.059	0.000	0.000	0.000	0.000
526	A	532	LEU	0	0.008	0.006	58.398	0.055	0.055	0.000	0.000	0.000	0.000
527	A	533	ASN	0	-0.082	-0.025	60.908	0.016	0.016	0.000	0.000	0.000	0.000
528	A	534	ALA	0	-0.041	-0.020	62.755	0.045	0.045	0.000	0.000	0.000	0.000
529	A	535	THR	-1	-0.898	-0.939	65.294	-4.849	-4.849	0.000	0.000	0.000	0.000

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