FMO DATABASE

FMODB ID: VNJL1

Calculation Name: 5E9G-B-Xray547

Preferred Name: Isocitrate lyase

Target Type: SINGLE PROTEIN

Ligand Name: glyoxylic acid | glycerol | magnesium ion

Ligand 3-letter code: GLV | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5E9G

Chain ID: B

ChEMBL ID: CHEMBL1075264

UniProt ID: P0CT06

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	525
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10126242.536473
FMO2-HF: Nuclear repulsion	9918726.57445
FMO2-HF: Total energy	-207515.962023
FMO2-MP2: Total energy	-208117.528516

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:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-38.111	-33.45	0.621	-2.062	-3.218	0.002

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.908

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	7	VAL	0	0.018	0.021	2.931	3.442	7.888	0.621	-2.040	-3.026	0.002
4	A	8	ASN	0	-0.025	-0.010	4.266	-4.880	-4.665	0.000	-0.022	-0.192	0.000
5	A	9	PRO	0	0.038	0.034	7.126	0.911	0.911	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.023	-0.019	10.753	-0.565	-0.565	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.002	0.000	13.678	0.478	0.478	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.884	-0.950	11.192	-24.524	-24.524	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.028	0.008	14.032	1.060	1.060	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.063	-0.025	16.818	0.814	0.814	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.001	0.003	18.641	0.350	0.350	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.902	-0.952	18.562	-15.292	-15.292	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.884	-0.942	21.241	-11.662	-11.662	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.912	-0.959	23.442	-12.140	-12.140	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.084	-0.040	19.950	0.400	0.400	0.000	0.000	0.000	0.000
16	A	20	PHE	0	0.050	0.022	24.441	0.594	0.594	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.013	-0.006	26.576	0.443	0.443	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.879	0.947	23.986	12.689	12.689	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.768	-0.868	26.600	-11.128	-11.128	0.000	0.000	0.000	0.000
20	A	24	VAL	0	-0.020	-0.019	29.553	0.435	0.435	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.037	-0.013	32.228	0.390	0.390	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.937	-0.968	29.887	-10.268	-10.268	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.027	-0.017	32.499	0.284	0.284	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.841	0.904	35.111	8.832	8.832	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.018	0.006	37.197	0.412	0.412	0.000	0.000	0.000	0.000
26	A	30	TRP	0	-0.045	-0.022	36.001	0.131	0.131	0.000	0.000	0.000	0.000
27	A	31	TRP	0	-0.053	-0.063	37.095	0.188	0.188	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.032	-0.013	41.023	0.237	0.237	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.888	-0.926	42.508	-7.069	-7.069	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.012	-0.009	44.437	0.073	0.073	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.735	0.854	43.710	7.246	7.246	0.000	0.000	0.000	0.000
32	A	36	TRP	0	-0.014	-0.007	40.696	0.083	0.083	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.790	0.877	46.254	6.197	6.197	0.000	0.000	0.000	0.000
34	A	38	TYR	0	-0.055	-0.058	49.536	0.077	0.077	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.039	-0.008	44.585	0.019	0.019	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.936	0.969	46.369	6.386	6.386	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.827	0.890	40.167	7.750	7.750	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.096	-0.037	42.790	0.046	0.046	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.012	-0.008	38.192	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.037	0.010	36.551	0.013	0.013	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.044	0.021	34.767	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.783	-0.878	32.259	-9.000	-9.000	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.001	-0.001	31.749	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.017	0.016	32.553	-0.210	-0.210	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.040	0.023	27.998	-0.210	-0.210	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.022	0.002	27.742	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.789	0.880	27.821	9.817	9.817	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.766	0.875	26.613	10.365	10.365	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.018	0.014	22.850	-0.247	-0.247	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.013	-0.006	17.824	0.750	0.750	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.012	-0.005	20.635	-0.353	-0.353	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.921	0.958	22.633	11.362	11.362	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.027	-0.009	26.049	-0.134	-0.134	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.865	-0.912	28.006	-9.737	-9.737	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.048	0.007	30.158	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.009	-0.002	34.034	0.230	0.230	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.001	-0.006	37.054	0.187	0.187	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.073	0.044	35.721	0.471	0.471	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.016	0.017	38.763	0.215	0.215	0.000	0.000	0.000	0.000
60	A	64	GLN	0	0.002	-0.009	40.534	0.233	0.233	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.002	-0.006	41.447	0.199	0.199	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.857	0.918	39.094	8.143	8.143	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.771	0.867	44.257	6.963	6.963	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.009	-0.003	46.556	0.177	0.177	0.000	0.000	0.000	0.000
65	A	69	TRP	0	0.041	0.017	47.029	0.152	0.152	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.957	0.974	48.340	6.619	6.619	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.042	-0.012	50.131	0.137	0.137	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.033	0.000	51.563	0.141	0.141	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.740	-0.826	51.099	-6.092	-6.092	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.012	0.001	54.191	0.118	0.118	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.790	0.878	56.400	5.707	5.707	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.043	0.018	57.307	0.117	0.117	0.000	0.000	0.000	0.000
73	A	77	GLN	0	-0.028	-0.023	56.045	0.006	0.006	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.908	0.967	59.995	5.386	5.386	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.844	0.955	61.939	5.208	5.208	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.894	-0.933	61.117	-5.076	-5.076	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.024	-0.044	59.862	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.069	-0.039	55.788	0.037	0.037	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.020	-0.018	57.892	0.005	0.005	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.027	-0.040	54.456	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.035	-0.004	56.603	0.127	0.127	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.014	0.019	54.406	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	87	CYS	0	-0.038	-0.016	51.572	0.102	0.102	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.005	0.003	52.266	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.770	-0.871	49.770	-6.322	-6.322	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.046	-0.001	47.078	0.073	0.073	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.014	-0.020	49.667	0.011	0.011	0.000	0.000	0.000	0.000
88	A	92	MET	0	0.000	0.041	53.084	0.043	0.043	0.000	0.000	0.000	0.000
89	A	93	VAL	0	0.035	0.004	48.713	0.055	0.055	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.116	-0.056	50.457	0.033	0.033	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.012	-0.001	52.812	0.157	0.157	0.000	0.000	0.000	0.000
92	A	96	MET	0	-0.004	0.007	54.400	0.032	0.032	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.000	0.006	52.039	0.056	0.056	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.820	0.902	54.019	5.556	5.556	0.000	0.000	0.000	0.000
95	A	99	TYR	0	-0.007	-0.006	57.026	0.049	0.049	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.041	0.002	56.099	0.046	0.046	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.781	-0.874	53.892	-5.937	-5.937	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.006	0.007	51.377	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	103	VAL	0	0.003	0.021	49.815	0.114	0.114	0.000	0.000	0.000	0.000
100	A	104	TYR	0	0.006	0.002	50.681	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.023	-0.008	47.139	0.041	0.041	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.019	0.008	50.247	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.060	0.032	50.264	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	108	TRP	0	0.049	0.017	51.218	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	109	GLN	0	-0.009	-0.030	53.718	0.119	0.119	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.023	-0.012	48.760	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.003	-0.012	50.632	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.053	-0.015	52.242	0.035	0.035	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.092	-0.061	52.882	0.040	0.040	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.052	-0.036	47.886	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.050	0.040	47.012	-0.227	-0.227	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.074	-0.059	42.013	0.022	0.022	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.031	-0.016	43.038	-0.189	-0.189	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.913	-0.945	45.162	-6.803	-6.803	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.973	-0.982	48.218	-5.942	-5.942	0.000	0.000	0.000	0.000
116	A	120	PRO	0	-0.028	-0.007	50.491	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.053	0.016	53.003	0.068	0.068	0.000	0.000	0.000	0.000
118	A	122	PRO	0	-0.007	-0.005	55.202	0.024	0.024	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.856	-0.937	54.510	-5.996	-5.996	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.008	-0.006	54.320	0.108	0.108	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.072	-0.027	49.509	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.890	-0.944	49.102	-6.246	-6.246	0.000	0.000	0.000	0.000
123	A	127	TYR	0	-0.033	-0.025	46.524	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.047	0.020	42.254	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	129	TYR	0	0.036	0.015	36.530	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.007	-0.008	38.002	0.023	0.023	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.004	0.007	40.789	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.051	0.033	44.289	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.012	-0.011	40.143	0.007	0.007	0.000	0.000	0.000	0.000
130	A	134	ASN	0	0.019	-0.005	39.024	-0.233	-0.233	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.871	0.946	41.789	6.695	6.695	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.014	-0.002	42.560	0.080	0.080	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.007	-0.003	39.089	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	138	HIS	0	0.000	0.013	41.290	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.009	0.014	43.966	0.073	0.073	0.000	0.000	0.000	0.000
136	A	140	PHE	0	0.038	0.011	38.742	0.006	0.006	0.000	0.000	0.000	0.000
137	A	141	MET	0	0.012	-0.002	36.446	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.011	0.016	41.250	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	143	GLN	0	-0.038	-0.032	44.663	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	144	LEU	0	0.020	0.002	38.570	0.043	0.043	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.053	-0.009	42.044	-0.142	-0.142	0.000	0.000	0.000	0.000
142	A	146	HIS	0	0.071	0.041	43.398	0.064	0.064	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.905	-0.957	43.606	-7.110	-7.110	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.891	0.948	39.462	8.096	8.096	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.815	0.922	43.827	6.459	6.459	0.000	0.000	0.000	0.000
146	A	150	GLN	0	0.013	0.006	46.689	0.220	0.220	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.946	0.962	40.644	7.608	7.608	0.000	0.000	0.000	0.000
148	A	152	HIS	0	0.049	0.030	44.830	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.807	-0.871	46.452	-5.931	-5.931	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.828	0.903	49.975	6.101	6.101	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.085	-0.052	44.797	0.083	0.083	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.016	0.004	48.037	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.003	0.022	49.748	0.104	0.104	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.063	0.024	53.004	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.962	0.970	54.446	5.826	5.826	0.000	0.000	0.000	0.000
156	A	160	SER	0	0.008	-0.006	55.642	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.815	-0.889	57.171	-5.218	-5.218	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.870	0.934	50.501	6.241	6.241	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.067	-0.026	56.567	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.893	0.932	59.747	5.235	5.235	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.033	0.007	54.391	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	166	GLN	0	0.003	-0.014	54.872	0.087	0.087	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.013	-0.025	52.342	-0.188	-0.188	0.000	0.000	0.000	0.000
164	A	168	ILE	0	0.011	0.024	52.381	0.035	0.035	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.787	-0.867	48.877	-6.695	-6.695	0.000	0.000	0.000	0.000
166	A	170	TYR	0	0.059	0.008	47.968	0.013	0.013	0.000	0.000	0.000	0.000
167	A	171	LEU	0	0.002	0.030	43.314	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.836	0.942	46.638	6.052	6.052	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.003	0.003	46.404	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.009	0.011	44.939	0.155	0.155	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.006	0.006	46.395	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.008	-0.013	45.731	0.084	0.084	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.780	-0.888	47.888	-6.313	-6.313	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.014	-0.006	45.245	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.702	-0.811	46.716	-6.551	-6.551	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.018	-0.019	49.321	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.013	-0.018	45.004	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	182	HIS	0	-0.054	-0.049	43.628	-0.299	-0.299	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.018	0.010	43.912	-0.096	-0.096	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.034	0.027	42.982	0.095	0.095	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.047	0.005	40.440	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	186	THR	0	0.010	0.002	36.334	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	187	ALA	0	-0.011	0.011	37.295	-0.245	-0.245	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.054	0.036	39.760	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	189	MET	0	-0.050	-0.003	35.068	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.969	0.980	33.062	9.128	9.128	0.000	0.000	0.000	0.000
187	A	191	LEU	0	0.008	0.018	36.380	-0.130	-0.130	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.002	-0.018	38.519	0.082	0.082	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.877	0.917	29.799	10.329	10.329	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.009	0.001	34.781	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.027	-0.004	36.828	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.013	0.005	35.236	0.080	0.080	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.870	-0.937	31.071	-10.202	-10.202	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.861	0.941	35.135	8.659	8.659	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.018	-0.005	38.262	0.171	0.171	0.000	0.000	0.000	0.000
196	A	200	ALA	0	-0.016	-0.004	39.664	0.178	0.178	0.000	0.000	0.000	0.000
197	A	201	ALA	0	-0.006	0.012	41.827	-0.154	-0.154	0.000	0.000	0.000	0.000
198	A	202	GLY	0	0.025	-0.009	44.358	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.024	-0.004	42.466	0.013	0.013	0.000	0.000	0.000	0.000
200	A	204	HIS	0	0.010	0.031	46.434	0.088	0.088	0.000	0.000	0.000	0.000
201	A	205	ILE	0	-0.008	0.007	45.717	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.801	-0.906	49.418	-5.866	-5.866	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.729	-0.824	51.781	-5.753	-5.753	0.000	0.000	0.000	0.000
204	A	208	GLN	0	0.000	-0.021	53.787	0.149	0.149	0.000	0.000	0.000	0.000
205	A	209	ALA	0	0.052	0.024	52.211	-0.156	-0.156	0.000	0.000	0.000	0.000
206	A	210	PRO	0	-0.006	-0.009	48.088	0.046	0.046	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.032	0.012	50.545	0.056	0.056	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.033	-0.016	52.189	0.125	0.125	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.767	0.908	52.443	6.160	6.160	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.949	0.980	55.487	5.431	5.431	0.000	0.000	0.000	0.000
211	A	215	CYS	0	0.059	0.044	57.601	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.066	0.012	59.010	0.076	0.076	0.000	0.000	0.000	0.000
213	A	217	HIS	1	0.747	0.873	60.574	5.206	5.206	0.000	0.000	0.000	0.000
214	A	218	MET	0	0.032	0.030	61.901	0.105	0.105	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.017	0.013	64.089	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.021	-0.001	64.151	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.735	0.869	59.756	5.200	5.200	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.036	0.017	57.151	0.078	0.078	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.016	-0.012	56.667	-0.107	-0.107	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.000	0.010	51.322	0.014	0.014	0.000	0.000	0.000	0.000
221	A	225	PRO	0	0.022	0.008	53.082	0.067	0.067	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.002	0.006	53.218	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	227	SER	0	-0.020	-0.030	50.906	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.861	-0.914	48.385	-6.591	-6.591	0.000	0.000	0.000	0.000
225	A	229	HIS	0	0.040	0.017	48.190	-0.200	-0.200	0.000	0.000	0.000	0.000
226	A	230	ILE	0	0.002	0.005	48.110	-0.099	-0.099	0.000	0.000	0.000	0.000
227	A	231	ASN	0	-0.007	-0.008	44.926	-0.172	-0.172	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.777	0.896	44.008	6.277	6.277	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.019	0.009	44.148	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.013	-0.009	41.974	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.003	0.004	40.163	-0.205	-0.205	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.012	-0.005	39.452	-0.229	-0.229	0.000	0.000	0.000	0.000
233	A	237	ARG	1	0.822	0.918	39.995	7.302	7.302	0.000	0.000	0.000	0.000
234	A	238	ALA	0	0.066	0.025	37.137	-0.173	-0.173	0.000	0.000	0.000	0.000
235	A	239	GLN	0	-0.032	-0.019	32.499	-0.257	-0.257	0.000	0.000	0.000	0.000
236	A	240	ALA	0	0.026	-0.001	35.065	-0.262	-0.262	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.751	-0.849	36.096	-8.289	-8.289	0.000	0.000	0.000	0.000
238	A	242	ILE	0	-0.025	-0.012	30.291	-0.227	-0.227	0.000	0.000	0.000	0.000
239	A	243	MET	0	-0.076	-0.015	31.103	-0.243	-0.243	0.000	0.000	0.000	0.000
240	A	244	GLY	0	0.021	0.036	32.653	-0.132	-0.132	0.000	0.000	0.000	0.000
241	A	245	VAL	0	-0.058	-0.039	34.240	0.114	0.114	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.736	-0.871	37.378	-7.743	-7.743	0.000	0.000	0.000	0.000
243	A	247	LEU	0	0.016	0.014	40.227	0.240	0.240	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.021	-0.005	42.197	0.043	0.043	0.000	0.000	0.000	0.000
245	A	249	ALA	0	-0.006	0.002	44.858	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.022	-0.011	46.616	0.131	0.131	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.029	0.015	50.219	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.790	0.876	52.129	5.911	5.911	0.000	0.000	0.000	0.000
249	A	253	THR	0	-0.053	-0.044	54.537	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.730	-0.857	57.082	-5.515	-5.515	0.000	0.000	0.000	0.000
251	A	255	ALA	0	0.027	-0.003	59.493	0.093	0.093	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.761	-0.851	61.734	-4.709	-4.709	0.000	0.000	0.000	0.000
253	A	257	ALA	0	-0.028	-0.028	63.862	0.096	0.096	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.043	-0.004	61.085	0.016	0.016	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.001	-0.002	63.123	0.026	0.026	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.021	0.024	61.136	0.055	0.055	0.000	0.000	0.000	0.000
257	A	261	ILE	0	-0.027	-0.003	57.960	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	262	THR	0	0.022	0.009	53.938	0.064	0.064	0.000	0.000	0.000	0.000
259	A	263	THR	0	-0.003	-0.011	54.957	0.013	0.013	0.000	0.000	0.000	0.000
260	A	264	SER	0	0.024	0.022	57.692	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	265	ILE	0	0.011	0.006	53.964	0.047	0.047	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.775	-0.879	55.021	-5.768	-5.768	0.000	0.000	0.000	0.000
263	A	267	PRO	0	0.012	-0.006	56.954	0.088	0.088	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.874	0.923	52.786	5.940	5.940	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.741	-0.874	57.882	-5.461	-5.461	0.000	0.000	0.000	0.000
266	A	270	HIS	0	-0.040	-0.017	60.640	0.154	0.154	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.024	0.022	63.936	0.064	0.064	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.011	-0.017	63.654	0.065	0.065	0.000	0.000	0.000	0.000
269	A	273	ILE	0	-0.035	-0.004	61.546	0.014	0.014	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.036	-0.017	65.824	0.067	0.067	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.007	0.000	68.511	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	276	CYS	0	-0.030	0.002	70.734	0.080	0.080	0.000	0.000	0.000	0.000
273	A	277	THR	0	-0.045	-0.043	73.599	0.011	0.011	0.000	0.000	0.000	0.000
274	A	278	ASN	0	0.004	0.012	76.793	0.078	0.078	0.000	0.000	0.000	0.000
275	A	279	PRO	0	0.007	-0.013	77.475	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.082	-0.053	78.643	0.000	0.000	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.039	-0.004	76.071	0.016	0.016	0.000	0.000	0.000	0.000
278	A	282	GLN	0	0.025	0.019	73.544	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	283	PRO	0	0.004	-0.015	68.930	0.013	0.013	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.004	0.015	68.943	0.022	0.022	0.000	0.000	0.000	0.000
281	A	285	ALA	0	0.032	0.011	66.129	0.011	0.011	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.876	-0.939	68.059	-4.647	-4.647	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.010	0.015	70.287	0.040	0.040	0.000	0.000	0.000	0.000
284	A	288	MET	0	-0.027	-0.012	69.333	0.060	0.060	0.000	0.000	0.000	0.000
285	A	289	ASN	0	0.016	0.013	66.040	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	290	THR	0	-0.016	-0.020	69.501	0.029	0.029	0.000	0.000	0.000	0.000
287	A	291	ALA	0	-0.019	0.004	73.124	0.058	0.058	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.925	-0.970	67.605	-4.738	-4.738	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.061	-0.037	69.894	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	294	SER	0	-0.074	-0.036	72.290	0.063	0.063	0.000	0.000	0.000	0.000
291	A	295	GLY	0	-0.036	-0.013	74.243	0.062	0.062	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.887	0.952	75.055	4.084	4.084	0.000	0.000	0.000	0.000
293	A	297	THR	0	0.052	0.006	72.457	-0.078	-0.078	0.000	0.000	0.000	0.000
294	A	298	GLY	0	0.034	0.013	72.531	0.061	0.061	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.851	-0.931	73.761	-4.237	-4.237	0.000	0.000	0.000	0.000
296	A	300	GLN	0	-0.061	-0.027	76.772	0.063	0.063	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.008	0.003	70.639	0.021	0.021	0.000	0.000	0.000	0.000
298	A	302	GLN	0	-0.037	-0.018	71.809	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.017	0.009	74.694	0.010	0.010	0.000	0.000	0.000	0.000
300	A	304	ILE	0	-0.040	-0.020	75.051	0.032	0.032	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.857	-0.947	69.521	-4.657	-4.657	0.000	0.000	0.000	0.000
302	A	306	ASP	-1	-0.872	-0.935	74.048	-4.307	-4.307	0.000	0.000	0.000	0.000
303	A	307	GLU	-1	-0.881	-0.936	76.313	-3.902	-3.902	0.000	0.000	0.000	0.000
304	A	308	TRP	0	0.010	0.004	71.971	0.014	0.014	0.000	0.000	0.000	0.000
305	A	309	MET	0	-0.012	-0.020	70.725	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	310	ALA	0	-0.037	-0.011	75.224	0.008	0.008	0.000	0.000	0.000	0.000
307	A	311	LYS	1	0.812	0.898	78.793	3.951	3.951	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.041	0.019	74.610	0.027	0.027	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.020	-0.014	76.488	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	314	LEU	0	0.026	0.024	70.876	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	315	LYS	1	0.814	0.914	73.316	4.109	4.109	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.815	0.881	68.495	4.598	4.598	0.000	0.000	0.000	0.000
313	A	317	PHE	0	0.005	-0.008	70.158	0.052	0.052	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.808	-0.899	71.313	-4.460	-4.460	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.857	-0.929	73.648	-4.302	-4.302	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.022	0.010	75.180	0.070	0.070	0.000	0.000	0.000	0.000
317	A	321	VAL	0	-0.014	0.002	74.797	0.069	0.069	0.000	0.000	0.000	0.000
318	A	322	VAL	0	0.014	-0.003	77.667	0.071	0.071	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.812	-0.883	79.780	-3.952	-3.952	0.000	0.000	0.000	0.000
320	A	324	VAL	0	-0.018	0.011	80.045	0.069	0.069	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.026	-0.009	79.844	0.059	0.059	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.086	-0.063	83.209	0.100	0.100	0.000	0.000	0.000	0.000
323	A	327	SER	0	-0.030	-0.017	84.779	0.050	0.050	0.000	0.000	0.000	0.000
324	A	328	SER	0	0.021	0.022	86.389	0.059	0.059	0.000	0.000	0.000	0.000
325	A	329	SER	0	-0.016	-0.012	88.190	0.035	0.035	0.000	0.000	0.000	0.000
326	A	330	SER	0	-0.028	-0.015	89.320	0.028	0.028	0.000	0.000	0.000	0.000
327	A	331	ILE	0	0.016	0.013	84.349	0.023	0.023	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.909	0.951	88.592	3.510	3.510	0.000	0.000	0.000	0.000
329	A	333	ASN	0	-0.015	-0.015	87.947	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	334	PRO	0	0.067	0.025	86.012	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	335	LYS	1	0.939	0.973	84.497	3.642	3.642	0.000	0.000	0.000	0.000
332	A	336	ASP	-1	-0.790	-0.880	83.583	-3.791	-3.791	0.000	0.000	0.000	0.000
333	A	337	VAL	0	0.010	0.006	81.775	-0.053	-0.053	0.000	0.000	0.000	0.000
334	A	338	ALA	0	0.045	0.023	80.113	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	339	ALA	0	-0.015	-0.007	78.824	-0.063	-0.063	0.000	0.000	0.000	0.000
336	A	340	LYS	1	0.845	0.903	78.053	3.830	3.830	0.000	0.000	0.000	0.000
337	A	341	TYR	0	-0.002	-0.028	72.506	-0.050	-0.050	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.001	-0.009	74.388	-0.070	-0.070	0.000	0.000	0.000	0.000
339	A	343	GLN	0	-0.082	-0.031	73.268	-0.082	-0.082	0.000	0.000	0.000	0.000
340	A	344	ALA	0	0.011	0.009	71.853	-0.070	-0.070	0.000	0.000	0.000	0.000
341	A	345	ALA	0	0.015	0.007	70.210	-0.080	-0.080	0.000	0.000	0.000	0.000
342	A	346	LYS	1	0.956	0.972	68.408	4.571	4.571	0.000	0.000	0.000	0.000
343	A	347	GLY	0	0.000	0.005	64.486	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	348	LYS	1	0.891	0.971	63.795	4.721	4.721	0.000	0.000	0.000	0.000
345	A	349	SER	0	0.024	0.012	62.617	0.002	0.002	0.000	0.000	0.000	0.000
346	A	350	ASN	0	0.060	0.024	64.381	0.072	0.072	0.000	0.000	0.000	0.000
347	A	351	ARG	1	0.956	0.975	60.574	5.178	5.178	0.000	0.000	0.000	0.000
348	A	352	GLU	-1	-0.898	-0.945	66.122	-4.678	-4.678	0.000	0.000	0.000	0.000
349	A	353	ALA	0	0.015	0.013	68.059	0.069	0.069	0.000	0.000	0.000	0.000
350	A	354	ARG	1	0.889	0.931	69.872	4.580	4.580	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.009	0.026	70.713	0.077	0.077	0.000	0.000	0.000	0.000
352	A	356	ILE	0	0.002	0.000	69.953	0.070	0.070	0.000	0.000	0.000	0.000
353	A	357	ALA	0	0.018	0.006	73.778	0.068	0.068	0.000	0.000	0.000	0.000
354	A	358	SER	0	0.011	-0.004	75.499	0.075	0.075	0.000	0.000	0.000	0.000
355	A	359	SER	0	-0.113	-0.060	75.896	0.055	0.055	0.000	0.000	0.000	0.000
356	A	360	LEU	0	-0.061	-0.026	77.357	0.049	0.049	0.000	0.000	0.000	0.000
357	A	361	GLY	0	-0.013	-0.001	80.171	0.050	0.050	0.000	0.000	0.000	0.000
358	A	362	VAL	0	-0.064	-0.026	78.780	0.053	0.053	0.000	0.000	0.000	0.000
359	A	363	PRO	0	-0.018	-0.008	80.576	-0.022	-0.022	0.000	0.000	0.000	0.000
360	A	364	GLU	-1	-0.895	-0.960	75.860	-4.267	-4.267	0.000	0.000	0.000	0.000
361	A	365	ILE	0	-0.017	-0.002	75.875	0.034	0.034	0.000	0.000	0.000	0.000
362	A	366	PHE	0	-0.012	-0.003	74.322	-0.063	-0.063	0.000	0.000	0.000	0.000
363	A	367	PHE	0	-0.009	-0.005	68.798	0.014	0.014	0.000	0.000	0.000	0.000
364	A	368	ASP	-1	-0.779	-0.853	69.433	-4.671	-4.671	0.000	0.000	0.000	0.000
365	A	369	TRP	0	0.034	-0.006	63.611	0.024	0.024	0.000	0.000	0.000	0.000
366	A	370	ASP	-1	-0.891	-0.959	63.562	-5.078	-5.078	0.000	0.000	0.000	0.000
367	A	371	SER	0	-0.038	-0.028	66.137	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	372	PRO	0	-0.012	-0.015	67.950	0.018	0.018	0.000	0.000	0.000	0.000
369	A	373	ARG	1	0.830	0.934	61.309	5.061	5.061	0.000	0.000	0.000	0.000
370	A	374	THR	0	-0.012	-0.029	62.234	0.048	0.048	0.000	0.000	0.000	0.000
371	A	375	ARG	1	0.973	0.979	62.602	4.984	4.984	0.000	0.000	0.000	0.000
372	A	376	GLU	-1	-0.870	-0.911	58.447	-5.231	-5.231	0.000	0.000	0.000	0.000
373	A	377	GLY	0	-0.014	-0.001	58.355	-0.106	-0.106	0.000	0.000	0.000	0.000
374	A	378	TYR	0	-0.021	-0.012	56.061	-0.055	-0.055	0.000	0.000	0.000	0.000
375	A	379	PHE	0	0.043	0.026	59.572	0.091	0.091	0.000	0.000	0.000	0.000
376	A	380	ARG	1	0.910	0.954	62.844	4.701	4.701	0.000	0.000	0.000	0.000
377	A	381	ILE	0	-0.018	-0.015	61.765	0.004	0.004	0.000	0.000	0.000	0.000
378	A	382	LYS	1	0.907	0.959	65.748	4.434	4.434	0.000	0.000	0.000	0.000
379	A	383	GLY	0	0.078	0.033	65.517	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	384	GLY	0	0.011	-0.003	65.764	0.100	0.100	0.000	0.000	0.000	0.000
381	A	385	CYS	0	-0.045	-0.024	65.580	-0.122	-0.122	0.000	0.000	0.000	0.000
382	A	386	ASP	-1	-0.773	-0.859	65.450	-4.778	-4.778	0.000	0.000	0.000	0.000
383	A	387	CYS	0	-0.054	-0.014	63.229	-0.095	-0.095	0.000	0.000	0.000	0.000
384	A	388	ALA	0	0.017	0.004	61.218	-0.105	-0.105	0.000	0.000	0.000	0.000
385	A	389	ILE	0	0.011	0.010	60.708	-0.106	-0.106	0.000	0.000	0.000	0.000
386	A	390	ASN	0	-0.051	-0.021	61.129	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	391	ARG	1	0.758	0.846	56.227	5.498	5.498	0.000	0.000	0.000	0.000
388	A	392	ALA	0	0.012	0.009	56.686	-0.120	-0.120	0.000	0.000	0.000	0.000
389	A	393	ILE	0	-0.018	-0.016	56.575	-0.110	-0.110	0.000	0.000	0.000	0.000
390	A	394	ALA	0	-0.027	-0.011	55.472	-0.077	-0.077	0.000	0.000	0.000	0.000
391	A	395	TYR	0	-0.054	-0.069	52.441	-0.150	-0.150	0.000	0.000	0.000	0.000
392	A	396	ALA	0	0.000	0.011	51.815	-0.135	-0.135	0.000	0.000	0.000	0.000
393	A	397	PRO	0	-0.012	-0.004	50.742	-0.077	-0.077	0.000	0.000	0.000	0.000
394	A	398	TYR	0	-0.016	-0.013	46.842	-0.170	-0.170	0.000	0.000	0.000	0.000
395	A	399	ALA	0	-0.013	0.004	47.855	-0.114	-0.114	0.000	0.000	0.000	0.000
396	A	400	ASP	-1	-0.764	-0.858	46.619	-6.834	-6.834	0.000	0.000	0.000	0.000
397	A	401	ALA	0	-0.008	-0.007	50.141	0.079	0.079	0.000	0.000	0.000	0.000
398	A	402	ILE	0	-0.024	-0.008	52.893	-0.082	-0.082	0.000	0.000	0.000	0.000
399	A	403	TRP	0	-0.020	-0.012	53.927	0.031	0.031	0.000	0.000	0.000	0.000
400	A	404	MET	0	0.025	0.021	57.621	-0.045	-0.045	0.000	0.000	0.000	0.000
401	A	405	GLU	-1	-0.800	-0.873	59.066	-5.332	-5.332	0.000	0.000	0.000	0.000
402	A	406	SER	0	0.029	0.014	61.564	0.007	0.007	0.000	0.000	0.000	0.000
403	A	407	LYS	1	0.836	0.881	65.426	4.711	4.711	0.000	0.000	0.000	0.000
404	A	408	LEU	0	0.011	0.005	68.296	0.029	0.029	0.000	0.000	0.000	0.000
405	A	409	PRO	0	-0.064	-0.010	68.331	-0.061	-0.061	0.000	0.000	0.000	0.000
406	A	410	ASP	-1	-0.812	-0.902	69.308	-4.381	-4.381	0.000	0.000	0.000	0.000
407	A	411	TYR	0	0.004	-0.013	69.680	-0.051	-0.051	0.000	0.000	0.000	0.000
408	A	412	GLU	-1	-0.806	-0.897	70.716	-4.396	-4.396	0.000	0.000	0.000	0.000
409	A	413	GLN	0	-0.005	-0.014	67.920	-0.079	-0.079	0.000	0.000	0.000	0.000
410	A	414	ALA	0	-0.013	-0.007	66.403	-0.077	-0.077	0.000	0.000	0.000	0.000
411	A	415	LYS	1	0.861	0.933	66.372	4.301	4.301	0.000	0.000	0.000	0.000
412	A	416	GLU	-1	-0.834	-0.908	68.175	-4.644	-4.644	0.000	0.000	0.000	0.000
413	A	417	PHE	0	-0.002	-0.026	59.523	-0.055	-0.055	0.000	0.000	0.000	0.000
414	A	418	ALA	0	-0.018	-0.006	63.604	-0.068	-0.068	0.000	0.000	0.000	0.000
415	A	419	GLU	-1	-0.919	-0.976	64.460	-4.610	-4.610	0.000	0.000	0.000	0.000
416	A	420	GLY	0	0.017	0.006	66.112	-0.013	-0.013	0.000	0.000	0.000	0.000
417	A	421	VAL	0	-0.003	-0.012	59.418	-0.048	-0.048	0.000	0.000	0.000	0.000
418	A	422	HIS	1	0.752	0.867	60.607	5.156	5.156	0.000	0.000	0.000	0.000
419	A	423	ALA	0	0.004	0.017	63.319	0.001	0.001	0.000	0.000	0.000	0.000
420	A	424	VAL	0	-0.044	-0.009	59.540	0.013	0.013	0.000	0.000	0.000	0.000
421	A	425	TYR	0	0.006	-0.005	56.014	-0.088	-0.088	0.000	0.000	0.000	0.000
422	A	426	PRO	0	0.033	0.016	59.606	-0.016	-0.016	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.894	-0.934	57.191	-5.596	-5.596	0.000	0.000	0.000	0.000
424	A	428	GLN	0	-0.034	-0.001	53.092	-0.113	-0.113	0.000	0.000	0.000	0.000
425	A	429	LYS	1	0.841	0.917	52.016	6.227	6.227	0.000	0.000	0.000	0.000
426	A	430	LEU	0	0.001	0.005	56.362	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	431	ALA	0	-0.037	-0.028	55.555	-0.026	-0.026	0.000	0.000	0.000	0.000
428	A	432	TYR	0	0.033	0.004	57.656	0.061	0.061	0.000	0.000	0.000	0.000
429	A	433	ASN	0	0.034	0.025	59.181	-0.022	-0.022	0.000	0.000	0.000	0.000
430	A	434	LEU	0	0.003	-0.002	60.519	0.112	0.112	0.000	0.000	0.000	0.000
431	A	435	SER	0	0.044	0.014	62.668	-0.013	-0.013	0.000	0.000	0.000	0.000
432	A	436	PRO	0	-0.022	-0.001	62.270	0.095	0.095	0.000	0.000	0.000	0.000
433	A	437	SER	0	-0.030	-0.020	64.128	0.014	0.014	0.000	0.000	0.000	0.000
434	A	438	PHE	0	-0.014	0.004	65.552	0.072	0.072	0.000	0.000	0.000	0.000
435	A	439	ASN	0	0.028	0.021	68.997	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	440	TRP	0	0.033	-0.009	66.296	0.088	0.088	0.000	0.000	0.000	0.000
437	A	441	LYS	1	0.927	0.966	72.341	4.172	4.172	0.000	0.000	0.000	0.000
438	A	442	THR	0	-0.038	-0.027	75.477	0.077	0.077	0.000	0.000	0.000	0.000
439	A	443	ALA	0	-0.025	0.002	73.263	0.033	0.033	0.000	0.000	0.000	0.000
440	A	444	MET	0	0.002	0.020	71.364	0.004	0.004	0.000	0.000	0.000	0.000
441	A	445	PRO	0	0.051	0.045	76.275	-0.026	-0.026	0.000	0.000	0.000	0.000
442	A	446	ARG	1	0.969	0.967	75.555	4.174	4.174	0.000	0.000	0.000	0.000
443	A	447	ASP	-1	-0.844	-0.918	74.903	-4.211	-4.211	0.000	0.000	0.000	0.000
444	A	448	GLU	-1	-0.830	-0.911	75.199	-4.295	-4.295	0.000	0.000	0.000	0.000
445	A	449	GLN	0	-0.056	-0.050	71.577	-0.100	-0.100	0.000	0.000	0.000	0.000
446	A	450	GLU	-1	-0.966	-0.980	70.505	-4.472	-4.472	0.000	0.000	0.000	0.000
447	A	451	THR	0	-0.045	-0.046	70.938	-0.048	-0.048	0.000	0.000	0.000	0.000
448	A	452	TYR	0	0.018	0.012	66.810	-0.034	-0.034	0.000	0.000	0.000	0.000
449	A	453	ILE	0	0.047	0.025	63.633	-0.028	-0.028	0.000	0.000	0.000	0.000
450	A	454	ARG	1	0.942	0.975	65.700	4.583	4.583	0.000	0.000	0.000	0.000
451	A	455	ARG	1	0.824	0.922	67.725	4.418	4.418	0.000	0.000	0.000	0.000
452	A	456	LEU	0	0.007	0.007	64.497	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	457	ALA	0	-0.028	-0.012	63.481	-0.050	-0.050	0.000	0.000	0.000	0.000
454	A	458	GLY	0	0.067	0.037	64.199	-0.050	-0.050	0.000	0.000	0.000	0.000
455	A	459	LEU	0	-0.015	0.007	65.532	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	460	GLY	0	0.011	-0.003	61.910	-0.044	-0.044	0.000	0.000	0.000	0.000
457	A	461	TYR	0	-0.064	-0.041	60.088	-0.154	-0.154	0.000	0.000	0.000	0.000
458	A	462	CYS	0	0.015	0.014	56.280	0.018	0.018	0.000	0.000	0.000	0.000
459	A	463	TRP	0	-0.007	-0.014	53.244	-0.067	-0.067	0.000	0.000	0.000	0.000
460	A	464	GLN	0	-0.020	-0.034	57.230	0.082	0.082	0.000	0.000	0.000	0.000
461	A	465	PHE	0	0.011	0.001	56.372	-0.033	-0.033	0.000	0.000	0.000	0.000
462	A	466	ILE	0	0.010	0.022	58.656	0.038	0.038	0.000	0.000	0.000	0.000
463	A	467	THR	0	-0.009	-0.036	56.847	-0.049	-0.049	0.000	0.000	0.000	0.000
464	A	468	LEU	0	-0.003	-0.004	57.143	-0.101	-0.101	0.000	0.000	0.000	0.000
465	A	469	ALA	0	0.041	0.017	59.397	0.054	0.054	0.000	0.000	0.000	0.000
466	A	470	GLY	0	0.061	0.038	57.181	0.058	0.058	0.000	0.000	0.000	0.000
467	A	471	LEU	0	0.015	0.020	58.015	0.023	0.023	0.000	0.000	0.000	0.000
468	A	472	HIS	0	0.034	0.011	59.426	0.073	0.073	0.000	0.000	0.000	0.000
469	A	473	THR	0	-0.045	-0.036	61.036	0.060	0.060	0.000	0.000	0.000	0.000
470	A	474	THR	0	0.015	-0.004	58.239	0.038	0.038	0.000	0.000	0.000	0.000
471	A	475	ALA	0	0.007	0.017	61.212	0.038	0.038	0.000	0.000	0.000	0.000
472	A	476	LEU	0	-0.013	-0.002	63.647	0.072	0.072	0.000	0.000	0.000	0.000
473	A	477	ILE	0	-0.013	-0.012	62.720	0.080	0.080	0.000	0.000	0.000	0.000
474	A	478	SER	0	-0.001	-0.013	62.339	0.019	0.019	0.000	0.000	0.000	0.000
475	A	479	ASP	-1	-0.840	-0.888	64.722	-4.573	-4.573	0.000	0.000	0.000	0.000
476	A	480	ARG	1	0.937	0.959	68.013	4.671	4.671	0.000	0.000	0.000	0.000
477	A	481	PHE	0	0.012	0.015	65.048	0.055	0.055	0.000	0.000	0.000	0.000
478	A	482	ALA	0	0.017	0.003	66.241	0.038	0.038	0.000	0.000	0.000	0.000
479	A	483	ARG	1	0.819	0.900	68.120	4.520	4.520	0.000	0.000	0.000	0.000
480	A	484	ALA	0	0.092	0.053	71.811	0.039	0.039	0.000	0.000	0.000	0.000
481	A	485	TYR	0	-0.065	-0.035	66.665	0.027	0.027	0.000	0.000	0.000	0.000
482	A	486	SER	0	-0.079	-0.055	70.749	0.026	0.026	0.000	0.000	0.000	0.000
483	A	487	GLU	-1	-0.924	-0.959	72.409	-4.227	-4.227	0.000	0.000	0.000	0.000
484	A	488	VAL	0	-0.056	-0.039	74.516	0.064	0.064	0.000	0.000	0.000	0.000
485	A	489	GLY	0	0.034	0.034	71.608	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	490	MET	0	0.005	-0.026	66.494	-0.039	-0.039	0.000	0.000	0.000	0.000
487	A	491	ARG	1	0.886	0.948	70.917	4.138	4.138	0.000	0.000	0.000	0.000
488	A	492	ALA	0	0.048	0.025	70.937	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	493	TYR	0	0.002	0.003	62.726	-0.048	-0.048	0.000	0.000	0.000	0.000
490	A	494	GLY	0	0.013	0.008	68.322	-0.044	-0.044	0.000	0.000	0.000	0.000
491	A	495	GLU	-1	-0.882	-0.938	70.513	-4.273	-4.273	0.000	0.000	0.000	0.000
492	A	496	LEU	0	-0.041	-0.029	69.844	0.008	0.008	0.000	0.000	0.000	0.000
493	A	497	VAL	0	-0.050	-0.011	63.854	-0.054	-0.054	0.000	0.000	0.000	0.000
494	A	498	GLN	0	-0.022	-0.005	65.329	-0.086	-0.086	0.000	0.000	0.000	0.000
495	A	499	GLU	-1	-0.885	-0.945	66.731	-4.666	-4.666	0.000	0.000	0.000	0.000
496	A	500	PRO	0	0.040	0.017	67.933	-0.016	-0.016	0.000	0.000	0.000	0.000
497	A	501	GLU	-1	-0.899	-0.973	61.278	-5.304	-5.304	0.000	0.000	0.000	0.000
498	A	502	MET	0	-0.079	-0.032	64.818	-0.083	-0.083	0.000	0.000	0.000	0.000
499	A	503	GLU	-1	-0.963	-0.979	66.861	-4.475	-4.475	0.000	0.000	0.000	0.000
500	A	504	LEU	0	-0.074	-0.036	65.534	0.007	0.007	0.000	0.000	0.000	0.000
501	A	505	GLY	0	-0.037	0.001	64.271	-0.061	-0.061	0.000	0.000	0.000	0.000
502	A	506	VAL	0	-0.042	-0.022	60.066	-0.120	-0.120	0.000	0.000	0.000	0.000
503	A	507	ASP	-1	-0.774	-0.881	55.552	-5.801	-5.801	0.000	0.000	0.000	0.000
504	A	508	VAL	0	-0.032	-0.024	55.737	-0.067	-0.067	0.000	0.000	0.000	0.000
505	A	509	VAL	0	0.101	0.064	57.463	-0.050	-0.050	0.000	0.000	0.000	0.000
506	A	510	LYS	1	0.870	0.942	57.749	5.378	5.378	0.000	0.000	0.000	0.000
507	A	511	HIS	0	0.104	0.057	55.333	-0.229	-0.229	0.000	0.000	0.000	0.000
508	A	512	GLN	0	0.034	0.026	52.943	-0.161	-0.161	0.000	0.000	0.000	0.000
509	A	513	LYS	1	0.844	0.906	51.891	5.802	5.802	0.000	0.000	0.000	0.000
510	A	514	TRP	0	-0.056	-0.022	51.290	-0.169	-0.169	0.000	0.000	0.000	0.000
511	A	515	SER	0	-0.001	-0.036	49.339	-0.140	-0.140	0.000	0.000	0.000	0.000
512	A	516	GLY	0	0.002	-0.008	47.688	-0.164	-0.164	0.000	0.000	0.000	0.000
513	A	517	ALA	0	0.030	0.021	47.246	-0.139	-0.139	0.000	0.000	0.000	0.000
514	A	518	THR	0	0.045	0.008	47.771	-0.067	-0.067	0.000	0.000	0.000	0.000
515	A	519	TYR	0	-0.020	0.002	40.668	-0.101	-0.101	0.000	0.000	0.000	0.000
516	A	520	VAL	0	0.001	-0.007	42.390	-0.159	-0.159	0.000	0.000	0.000	0.000
517	A	521	ASP	-1	-0.902	-0.948	43.497	-6.815	-6.815	0.000	0.000	0.000	0.000
518	A	522	GLU	-1	-0.880	-0.963	45.110	-6.797	-6.797	0.000	0.000	0.000	0.000
519	A	523	LEU	0	-0.058	-0.021	38.983	-0.147	-0.147	0.000	0.000	0.000	0.000
520	A	524	GLN	0	0.023	0.008	39.986	-0.340	-0.340	0.000	0.000	0.000	0.000
521	A	525	LYS	1	0.885	0.965	41.542	6.627	6.627	0.000	0.000	0.000	0.000
522	A	526	MET	0	-0.063	-0.026	37.516	-0.032	-0.032	0.000	0.000	0.000	0.000
523	A	527	VAL	0	-0.063	-0.031	36.066	-0.183	-0.183	0.000	0.000	0.000	0.000
524	A	528	THR	0	-0.100	-0.071	38.002	-0.078	-0.078	0.000	0.000	0.000	0.000
525	A	529	GLY	-1	-0.943	-0.941	40.706	-7.571	-7.571	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)