FMO DATABASE

FMODB ID: K85Q3

Calculation Name: 5ZCC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose | calcium ion

Ligand 3-letter code: GLC | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ZCC

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2Z5

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	552
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-13018300.924237
FMO2-HF: Nuclear repulsion	12790627.902279
FMO2-HF: Total energy	-227673.021958
FMO2-MP2: Total energy	-228334.735938

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:LYS)

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

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.
-838.093	-829.917	20.057	-13.471	-14.762	-0.154

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.725 / q_NPA : 1.849

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	TRP	0	0.090	0.042	2.807	-9.359	-4.782	0.431	-1.923	-3.085	-0.017
4	A	7	LYS	1	0.836	0.957	2.863	97.558	99.419	0.239	-0.553	-1.547	-0.002
5	A	8	GLU	-1	-0.772	-0.866	1.682	-172.804	-174.432	15.801	-8.319	-5.855	-0.106
247	A	250	ASP	-1	-0.912	-0.933	4.891	-85.675	-85.644	-0.001	-0.002	-0.028	0.000
472	A	475	TYR	0	-0.033	-0.078	2.270	-4.795	-1.460	3.587	-2.674	-4.247	-0.029
6	A	9	ALA	0	-0.044	0.004	5.914	9.044	9.044	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.001	-0.007	8.733	1.352	1.352	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.001	-0.002	11.697	0.130	0.130	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.029	-0.050	13.456	2.037	2.037	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.032	-0.038	17.002	-0.796	-0.796	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.004	-0.006	19.073	1.155	1.155	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.060	0.002	21.903	-0.114	-0.114	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.013	0.003	23.894	0.697	0.697	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.910	0.955	26.393	18.525	18.525	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.023	-0.017	28.821	0.749	0.749	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.016	-0.004	24.217	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	20	MET	0	-0.019	-0.015	28.204	0.326	0.326	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.713	-0.790	30.679	-17.120	-17.120	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.102	-0.077	32.564	0.267	0.267	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.051	-0.042	34.506	0.634	0.634	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.032	-0.022	37.699	0.493	0.493	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.923	-0.963	37.138	-16.104	-16.104	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.046	-0.010	38.174	0.269	0.269	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.025	-0.026	32.968	-0.271	-0.271	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.037	-0.010	30.816	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.759	-0.851	29.912	-19.239	-19.239	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.008	-0.014	25.426	-0.757	-0.757	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.030	-0.033	27.030	-0.903	-0.903	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.014	-0.004	29.419	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.039	-0.027	22.815	-0.498	-0.498	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.018	0.012	25.072	-0.884	-0.884	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.085	-0.050	26.088	-0.228	-0.228	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.859	0.939	26.095	20.997	20.997	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.037	0.023	20.867	-1.021	-1.021	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.827	-0.907	22.274	-25.520	-25.520	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.090	-0.075	23.795	-0.224	-0.224	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.012	0.006	19.525	-0.542	-0.542	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.059	0.023	19.115	-2.018	-2.018	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.982	-0.994	19.475	-26.886	-26.886	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.104	-0.045	19.532	0.445	0.445	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.019	-0.005	16.753	-0.670	-0.670	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.049	-0.019	15.095	-2.326	-2.326	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.842	-0.910	10.596	-54.703	-54.703	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.054	-0.043	9.041	-1.066	-1.066	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.035	0.020	12.389	1.468	1.468	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.033	-0.023	14.995	-1.340	-1.340	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.008	0.002	16.294	1.176	1.176	0.000	0.000	0.000	0.000
48	A	51	CYS	0	-0.047	-0.002	19.817	-0.390	-0.390	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.034	-0.015	22.151	0.063	0.063	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.055	0.024	22.851	0.767	0.767	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.055	-0.031	20.857	0.345	0.345	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.025	-0.001	27.273	0.669	0.669	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.028	-0.010	30.345	-0.224	-0.224	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.048	-0.016	32.403	0.148	0.148	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.027	-0.025	31.941	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.827	-0.890	33.861	-16.043	-16.043	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.810	-0.908	29.923	-19.729	-19.729	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.106	-0.066	29.862	-0.598	-0.598	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.079	0.037	28.176	-0.670	-0.670	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.101	-0.069	22.203	-0.594	-0.594	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.767	-0.891	27.791	-18.136	-18.136	0.000	0.000	0.000	0.000
62	A	65	ILE	0	0.030	0.038	25.240	0.372	0.372	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.023	-0.050	29.862	0.142	0.142	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.861	-0.946	30.265	-18.810	-18.810	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.005	-0.032	25.023	-0.091	-0.091	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.777	0.872	25.520	20.720	20.720	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.832	-0.888	27.381	-18.473	-18.473	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.063	-0.029	25.515	-0.644	-0.644	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.043	0.015	28.835	0.960	0.960	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.969	0.971	30.994	15.820	15.820	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.803	-0.893	32.930	-17.086	-17.086	0.000	0.000	0.000	0.000
72	A	75	PHE	0	-0.013	-0.017	27.333	-0.178	-0.178	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.026	0.035	30.034	-0.484	-0.484	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.051	-0.064	30.735	0.243	0.243	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.016	-0.005	25.944	-0.995	-0.995	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.955	-0.961	27.102	-19.261	-19.261	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.749	-0.845	27.899	-19.933	-19.933	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.005	-0.006	19.672	-0.951	-0.951	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.808	-0.891	23.193	-25.060	-25.060	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.904	-0.937	23.505	-21.846	-21.846	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.005	-0.002	21.181	-0.861	-0.861	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.036	-0.018	16.899	-1.591	-1.591	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.851	-0.920	18.895	-28.271	-28.271	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.862	-0.930	20.549	-25.731	-25.731	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.028	-0.009	16.388	-0.634	-0.634	0.000	0.000	0.000	0.000
86	A	89	HIS	1	0.805	0.892	13.483	35.372	35.372	0.000	0.000	0.000	0.000
87	A	90	HIS	1	0.772	0.875	16.971	26.363	26.363	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.771	0.874	19.171	26.792	26.792	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.061	-0.020	15.120	-0.682	-0.682	0.000	0.000	0.000	0.000
90	A	93	MET	0	-0.049	0.001	13.682	-2.946	-2.946	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.875	0.934	7.454	59.346	59.346	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.023	0.008	12.908	1.428	1.428	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.068	-0.021	10.775	-1.031	-1.031	0.000	0.000	0.000	0.000
94	A	97	MET	0	0.056	0.024	14.039	1.611	1.611	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.690	-0.828	16.534	-29.075	-29.075	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.013	0.014	17.519	1.157	1.157	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.033	0.017	19.895	-0.280	-0.280	0.000	0.000	0.000	0.000
98	A	101	ILE	0	0.037	0.025	20.423	0.740	0.740	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.026	-0.024	24.251	0.186	0.186	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.041	0.030	26.435	0.782	0.782	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.027	0.012	28.180	-0.510	-0.510	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.035	0.017	30.598	0.410	0.410	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.846	-0.912	33.439	-15.661	-15.661	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.859	-0.929	36.564	-15.044	-15.044	0.000	0.000	0.000	0.000
105	A	108	HIS	0	0.036	0.030	30.134	0.448	0.448	0.000	0.000	0.000	0.000
106	A	109	PRO	0	-0.023	-0.011	34.144	0.427	0.427	0.000	0.000	0.000	0.000
107	A	110	TRP	0	-0.018	-0.009	28.090	0.346	0.346	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.001	0.005	35.638	0.397	0.397	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.016	-0.012	37.275	0.538	0.538	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.899	-0.943	39.349	-13.616	-13.616	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.025	-0.002	38.050	0.383	0.383	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.870	0.924	40.199	14.339	14.339	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.046	-0.015	43.136	0.449	0.449	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.043	-0.040	45.365	0.464	0.464	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.885	0.955	45.386	12.624	12.624	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.902	-0.951	45.221	-12.688	-12.688	0.000	0.000	0.000	0.000
117	A	120	ASN	0	-0.010	-0.016	41.512	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.031	-0.030	40.224	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	122	TYR	0	0.022	0.014	34.643	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.814	0.919	37.950	13.598	13.598	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.853	-0.938	37.341	-15.318	-15.318	0.000	0.000	0.000	0.000
122	A	125	TYR	0	-0.051	-0.057	32.434	-0.249	-0.249	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.008	-0.015	32.803	-0.471	-0.471	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.024	-0.009	32.603	0.358	0.358	0.000	0.000	0.000	0.000
125	A	128	TRP	0	-0.003	-0.003	36.732	0.345	0.345	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.053	-0.041	40.543	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.918	-0.945	43.349	-12.204	-12.204	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.039	0.013	46.613	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.834	0.923	46.787	13.099	13.099	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.940	-0.981	50.035	-11.743	-11.743	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.064	-0.033	53.287	0.119	0.119	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.905	0.961	49.406	12.329	12.329	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.742	-0.854	44.488	-13.163	-13.163	0.000	0.000	0.000	0.000
134	A	137	PRO	0	-0.047	-0.011	42.998	0.190	0.190	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.025	-0.019	39.612	0.129	0.129	0.000	0.000	0.000	0.000
136	A	139	ASN	0	0.002	-0.010	42.694	-0.256	-0.256	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.024	-0.018	35.163	-0.366	-0.366	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.819	-0.915	38.505	-15.193	-15.193	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.049	-0.009	35.894	-0.611	-0.611	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.022	-0.018	29.858	0.103	0.103	0.000	0.000	0.000	0.000
141	A	144	PHE	0	-0.056	-0.035	30.373	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.002	0.003	35.816	0.510	0.510	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.002	0.010	39.129	0.137	0.137	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.017	-0.016	40.339	-0.469	-0.469	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.029	-0.010	37.189	-0.187	-0.187	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.006	-0.020	38.326	-0.294	-0.294	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.822	-0.890	41.022	-13.738	-13.738	0.000	0.000	0.000	0.000
148	A	151	PHE	0	-0.027	-0.006	42.771	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.737	-0.835	44.651	-13.266	-13.266	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.875	-0.952	46.661	-11.603	-11.603	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.773	0.901	48.055	12.646	12.646	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.075	-0.061	46.112	0.126	0.126	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.850	0.928	48.598	11.527	11.527	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.793	-0.875	44.955	-13.226	-13.226	0.000	0.000	0.000	0.000
155	A	158	TYR	0	0.014	-0.002	43.167	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	TYR	0	-0.023	-0.013	37.921	0.041	0.041	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.028	-0.012	35.308	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	161	HIS	1	0.828	0.903	34.748	15.599	15.599	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.006	-0.009	30.586	0.265	0.265	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.030	0.028	27.486	-0.178	-0.178	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.021	0.000	33.073	0.571	0.571	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.829	0.887	35.683	13.921	13.921	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.762	0.862	36.509	15.757	15.757	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.021	-0.023	29.850	0.043	0.043	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.039	-0.005	33.430	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.772	-0.875	31.055	-19.222	-19.222	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.015	-0.009	27.708	0.546	0.546	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.049	-0.049	30.440	-0.567	-0.567	0.000	0.000	0.000	0.000
169	A	172	TRP	0	0.031	-0.008	22.127	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.813	-0.880	29.013	-19.627	-19.627	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.052	-0.030	31.531	0.056	0.056	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.910	-0.964	29.648	-18.357	-18.357	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.890	0.936	29.532	16.209	16.209	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.007	0.031	28.289	-0.268	-0.268	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.848	0.920	25.395	20.333	20.333	0.000	0.000	0.000	0.000
176	A	179	HIS	0	-0.020	-0.013	25.277	-0.996	-0.996	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.830	-0.901	26.171	-18.715	-18.715	0.000	0.000	0.000	0.000
178	A	181	LEU	0	0.004	0.010	23.715	-0.461	-0.461	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.025	-0.053	21.404	-1.244	-1.244	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.885	-0.915	21.757	-22.762	-22.762	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.024	0.010	22.902	-0.924	-0.924	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.013	-0.006	17.621	-0.598	-0.598	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.022	-0.015	18.233	-2.349	-2.349	0.000	0.000	0.000	0.000
184	A	187	TRP	0	0.008	0.011	19.539	-0.502	-0.502	0.000	0.000	0.000	0.000
185	A	188	TRP	0	-0.003	-0.021	19.002	-0.256	-0.256	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.046	-0.012	13.554	-1.080	-1.080	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.871	-0.918	16.453	-29.776	-29.776	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.751	0.862	18.913	25.092	25.092	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.028	0.000	15.502	0.168	0.168	0.000	0.000	0.000	0.000
190	A	193	ILE	0	-0.009	-0.004	14.607	-0.830	-0.830	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.788	-0.887	9.792	-46.219	-46.219	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.023	-0.002	9.576	-5.245	-5.245	0.000	0.000	0.000	0.000
193	A	196	PHE	0	0.001	-0.011	11.664	2.619	2.619	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.796	0.896	12.837	25.555	25.555	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.026	-0.026	15.165	1.474	1.474	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.775	-0.894	17.740	-24.352	-24.352	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.009	0.002	21.298	0.292	0.292	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.006	0.019	18.164	0.653	0.653	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.043	-0.043	21.592	0.227	0.227	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.030	0.006	23.231	1.372	1.372	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.023	0.032	22.819	0.940	0.940	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.799	0.911	26.572	20.057	20.057	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.851	0.913	28.436	19.771	19.771	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.033	-0.016	32.040	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.027	0.004	34.556	0.336	0.336	0.000	0.000	0.000	0.000
206	A	209	GLY	0	-0.015	-0.015	36.660	0.220	0.220	0.000	0.000	0.000	0.000
207	A	210	PHE	0	-0.015	0.002	35.387	0.289	0.289	0.000	0.000	0.000	0.000
208	A	211	PRO	0	0.037	0.040	38.471	0.332	0.332	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.794	-0.890	40.515	-13.756	-13.756	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.023	0.006	37.057	-0.080	-0.080	0.000	0.000	0.000	0.000
211	A	214	PRO	0	-0.014	-0.008	40.387	0.406	0.406	0.000	0.000	0.000	0.000
212	A	215	ASN	0	0.016	-0.007	42.855	-0.253	-0.253	0.000	0.000	0.000	0.000
213	A	216	PRO	0	-0.036	-0.016	44.242	0.388	0.388	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.931	-0.987	44.110	-13.777	-13.777	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.804	0.914	47.862	12.332	12.332	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.077	0.049	43.132	0.222	0.222	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.915	-0.942	46.539	-12.726	-12.726	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.075	-0.067	42.073	0.029	0.029	0.000	0.000	0.000	0.000
219	A	222	VAL	0	-0.027	-0.010	39.601	0.004	0.004	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.079	0.027	36.534	-0.286	-0.286	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.005	-0.012	35.405	-0.366	-0.366	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.013	0.005	30.268	-0.262	-0.262	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.818	-0.897	31.787	-19.153	-19.153	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.014	0.006	33.824	0.109	0.109	0.000	0.000	0.000	0.000
225	A	228	HIS	1	0.788	0.862	29.763	18.910	18.910	0.000	0.000	0.000	0.000
226	A	229	MET	0	0.022	0.046	26.572	-0.582	-0.582	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.013	-0.022	23.718	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.773	0.898	25.823	19.751	19.751	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.032	-0.009	27.208	-0.636	-0.636	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.028	0.008	27.565	0.508	0.508	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.025	0.000	22.989	-0.254	-0.254	0.000	0.000	0.000	0.000
232	A	235	GLN	0	0.067	0.020	19.696	-1.175	-1.175	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.996	-0.974	21.578	-21.640	-21.640	0.000	0.000	0.000	0.000
234	A	237	HIS	0	-0.014	-0.025	22.952	-1.041	-1.041	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.001	0.003	18.498	-0.655	-0.655	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.906	0.957	18.111	26.007	26.007	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.851	-0.894	18.740	-23.542	-23.542	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.036	0.015	17.478	-0.279	-0.279	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.865	0.954	11.948	40.264	40.264	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.896	-0.938	15.513	-29.462	-29.462	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.832	0.918	17.686	23.889	23.889	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.028	-0.018	17.018	0.294	0.294	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.044	0.011	11.830	-1.117	-1.117	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.022	-0.012	11.592	-2.837	-2.837	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.828	0.929	12.582	30.062	30.062	0.000	0.000	0.000	0.000
246	A	249	TYR	0	-0.054	-0.045	11.359	0.587	0.587	0.000	0.000	0.000	0.000
248	A	251	ILE	0	-0.016	-0.004	7.171	2.206	2.206	0.000	0.000	0.000	0.000
249	A	252	MET	0	-0.078	-0.033	6.032	-9.420	-9.420	0.000	0.000	0.000	0.000
250	A	253	THR	0	0.033	0.001	7.401	6.157	6.157	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.003	0.001	10.174	-1.975	-1.975	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.045	0.031	12.621	2.304	2.304	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.009	-0.006	15.984	-0.243	-0.243	0.000	0.000	0.000	0.000
254	A	257	ALA	0	0.007	0.002	18.364	1.228	1.228	0.000	0.000	0.000	0.000
255	A	258	ASN	0	0.021	0.012	20.265	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.041	0.013	23.776	0.148	0.148	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.066	-0.012	19.530	0.312	0.312	0.000	0.000	0.000	0.000
258	A	261	THR	0	0.008	-0.015	22.606	-0.353	-0.353	0.000	0.000	0.000	0.000
259	A	262	SER	0	-0.046	-0.025	20.183	-0.722	-0.722	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.924	-0.943	20.313	-25.047	-25.047	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.018	-0.010	22.204	0.538	0.538	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.047	0.013	17.007	-0.163	-0.163	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.880	-0.944	16.771	-32.446	-32.446	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.930	-0.974	16.120	-31.707	-31.707	0.000	0.000	0.000	0.000
265	A	268	TRP	0	-0.059	-0.025	16.183	-0.531	-0.531	0.000	0.000	0.000	0.000
266	A	269	VAL	0	-0.032	-0.023	11.901	-1.461	-1.461	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.038	0.026	11.612	-3.207	-3.207	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.935	-0.965	7.273	-70.014	-70.014	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.945	-0.974	9.963	-39.001	-39.001	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.002	0.004	12.757	1.500	1.500	0.000	0.000	0.000	0.000
271	A	274	GLY	0	0.016	0.017	13.426	0.842	0.842	0.000	0.000	0.000	0.000
272	A	275	ASN	0	-0.033	-0.038	12.588	-2.991	-2.991	0.000	0.000	0.000	0.000
273	A	276	PHE	0	-0.017	-0.005	11.504	0.643	0.643	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.022	0.004	6.246	1.191	1.191	0.000	0.000	0.000	0.000
275	A	278	MET	0	-0.014	0.000	7.399	-2.076	-2.076	0.000	0.000	0.000	0.000
276	A	279	ILE	0	0.008	-0.007	10.866	1.971	1.971	0.000	0.000	0.000	0.000
277	A	280	PHE	0	-0.016	-0.003	14.585	-0.523	-0.523	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.050	0.039	17.278	2.748	2.748	0.000	0.000	0.000	0.000
279	A	282	PHE	0	0.054	0.007	19.757	0.142	0.142	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.812	-0.886	23.055	-24.176	-24.176	0.000	0.000	0.000	0.000
281	A	284	HIS	0	-0.005	-0.007	20.101	1.210	1.210	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.020	-0.004	23.567	0.237	0.237	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.011	-0.002	26.376	0.794	0.794	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.032	0.002	27.160	0.777	0.777	0.000	0.000	0.000	0.000
285	A	288	TRP	0	0.046	0.016	30.841	0.439	0.439	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.843	-0.912	29.897	-20.104	-20.104	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.841	0.929	31.399	19.056	19.056	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.065	0.021	35.072	0.452	0.452	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.857	-0.886	35.994	-16.465	-16.465	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.879	-0.922	37.217	-14.226	-14.226	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.767	0.855	39.175	15.105	15.105	0.000	0.000	0.000	0.000
292	A	295	PRO	0	-0.010	-0.001	36.702	-0.328	-0.328	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.028	0.023	29.421	0.265	0.265	0.000	0.000	0.000	0.000
294	A	297	ASP	-1	-0.821	-0.889	33.236	-18.412	-18.412	0.000	0.000	0.000	0.000
295	A	298	LEU	0	-0.016	-0.020	29.002	-0.796	-0.796	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.030	0.013	29.522	-0.869	-0.869	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.905	-0.940	29.564	-20.301	-20.301	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.001	-0.005	24.912	-0.849	-0.849	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.783	0.887	25.227	19.927	19.927	0.000	0.000	0.000	0.000
300	A	303	THR	0	-0.005	0.004	24.847	-1.052	-1.052	0.000	0.000	0.000	0.000
301	A	304	ILE	0	-0.007	0.000	23.139	-1.071	-1.071	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.016	0.001	20.163	-1.357	-1.357	0.000	0.000	0.000	0.000
303	A	306	THR	0	0.006	-0.008	19.894	-2.012	-2.012	0.000	0.000	0.000	0.000
304	A	307	ASN	0	-0.022	-0.009	20.669	-1.071	-1.071	0.000	0.000	0.000	0.000
305	A	308	TRP	0	-0.018	-0.021	16.658	-1.823	-1.823	0.000	0.000	0.000	0.000
306	A	309	GLN	0	-0.046	0.002	14.456	-3.242	-3.242	0.000	0.000	0.000	0.000
307	A	310	ASN	0	-0.021	-0.028	16.153	-2.411	-2.411	0.000	0.000	0.000	0.000
308	A	311	GLY	0	-0.027	-0.008	18.448	0.085	0.085	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.005	0.005	12.993	-0.230	-0.230	0.000	0.000	0.000	0.000
310	A	313	GLU	-1	-0.789	-0.864	11.687	-48.850	-48.850	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.889	0.947	14.050	28.291	28.291	0.000	0.000	0.000	0.000
312	A	315	ILE	0	-0.023	-0.001	14.193	1.043	1.043	0.000	0.000	0.000	0.000
313	A	316	ASN	0	-0.065	-0.030	9.974	0.758	0.758	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.052	0.038	9.714	-3.964	-3.964	0.000	0.000	0.000	0.000
315	A	318	TRP	0	-0.075	-0.061	7.078	-5.859	-5.859	0.000	0.000	0.000	0.000
316	A	319	ASN	0	0.012	-0.012	9.786	4.239	4.239	0.000	0.000	0.000	0.000
317	A	320	ALA	0	0.010	0.013	11.184	-3.699	-3.699	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.038	-0.006	13.283	3.048	3.048	0.000	0.000	0.000	0.000
319	A	322	TYR	0	-0.037	-0.051	15.540	-0.289	-0.289	0.000	0.000	0.000	0.000
320	A	323	LEU	0	0.013	0.006	18.754	0.765	0.765	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.724	-0.839	21.986	-22.184	-22.184	0.000	0.000	0.000	0.000
322	A	325	ASN	0	0.039	0.009	21.282	-0.474	-0.474	0.000	0.000	0.000	0.000
323	A	326	HIS	0	0.085	0.058	22.626	0.256	0.256	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.832	-0.912	25.132	-21.744	-21.744	0.000	0.000	0.000	0.000
325	A	328	GLN	0	-0.035	-0.022	24.978	0.737	0.737	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.038	0.017	27.877	0.268	0.268	0.000	0.000	0.000	0.000
327	A	330	ARG	1	0.827	0.906	26.888	21.166	21.166	0.000	0.000	0.000	0.000
328	A	331	SER	0	-0.018	-0.048	25.927	0.419	0.419	0.000	0.000	0.000	0.000
329	A	332	VAL	0	-0.024	-0.014	28.052	0.266	0.266	0.000	0.000	0.000	0.000
330	A	333	ASN	0	-0.016	-0.033	31.042	-0.050	-0.050	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.768	0.890	27.771	21.876	21.876	0.000	0.000	0.000	0.000
332	A	335	PHE	0	-0.015	-0.015	25.624	-0.129	-0.129	0.000	0.000	0.000	0.000
333	A	336	GLY	0	-0.021	-0.001	29.955	-0.173	-0.173	0.000	0.000	0.000	0.000
334	A	337	SER	0	0.008	-0.013	31.613	0.702	0.702	0.000	0.000	0.000	0.000
335	A	338	THR	0	0.012	-0.020	35.099	-0.166	-0.166	0.000	0.000	0.000	0.000
336	A	339	ALA	0	-0.065	-0.023	36.883	0.168	0.168	0.000	0.000	0.000	0.000
337	A	340	TYR	0	-0.007	0.001	35.255	0.289	0.289	0.000	0.000	0.000	0.000
338	A	341	ARG	1	0.948	0.996	32.587	18.261	18.261	0.000	0.000	0.000	0.000
339	A	342	VAL	0	-0.003	-0.005	31.617	-0.749	-0.749	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.887	-0.947	30.510	-19.034	-19.034	0.000	0.000	0.000	0.000
341	A	344	SER	0	0.016	-0.016	29.829	-0.968	-0.968	0.000	0.000	0.000	0.000
342	A	345	ALA	0	0.031	0.026	28.144	-0.794	-0.794	0.000	0.000	0.000	0.000
343	A	346	LYS	1	0.842	0.931	25.696	20.114	20.114	0.000	0.000	0.000	0.000
344	A	347	CYS	0	-0.043	-0.014	24.996	-0.980	-0.980	0.000	0.000	0.000	0.000
345	A	348	LEU	0	0.002	-0.002	25.287	-0.875	-0.875	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.018	-0.002	22.160	-1.185	-1.185	0.000	0.000	0.000	0.000
347	A	350	ALA	0	0.015	-0.012	20.680	-1.671	-1.671	0.000	0.000	0.000	0.000
348	A	351	LEU	0	0.025	0.012	20.456	-1.204	-1.204	0.000	0.000	0.000	0.000
349	A	352	TYR	0	-0.055	-0.055	17.519	-0.744	-0.744	0.000	0.000	0.000	0.000
350	A	353	PHE	0	-0.006	-0.003	14.843	-2.378	-2.378	0.000	0.000	0.000	0.000
351	A	354	LEU	0	-0.017	-0.006	15.036	-2.970	-2.970	0.000	0.000	0.000	0.000
352	A	355	MET	0	-0.016	0.023	15.337	-0.302	-0.302	0.000	0.000	0.000	0.000
353	A	356	LYS	1	0.817	0.888	8.679	50.447	50.447	0.000	0.000	0.000	0.000
354	A	357	GLY	0	0.053	0.005	9.994	2.646	2.646	0.000	0.000	0.000	0.000
355	A	358	THR	0	-0.005	-0.004	7.530	-2.951	-2.951	0.000	0.000	0.000	0.000
356	A	359	PRO	0	-0.039	0.003	10.164	3.259	3.259	0.000	0.000	0.000	0.000
357	A	360	PHE	0	0.039	0.008	11.647	-1.532	-1.532	0.000	0.000	0.000	0.000
358	A	361	ILE	0	-0.028	0.013	15.769	1.483	1.483	0.000	0.000	0.000	0.000
359	A	362	TYR	0	-0.022	-0.030	19.121	-0.656	-0.656	0.000	0.000	0.000	0.000
360	A	363	GLN	0	0.089	0.055	21.789	-0.229	-0.229	0.000	0.000	0.000	0.000
361	A	364	GLY	0	0.067	0.009	24.430	1.033	1.033	0.000	0.000	0.000	0.000
362	A	365	GLN	0	-0.009	0.010	21.035	0.286	0.286	0.000	0.000	0.000	0.000
363	A	366	GLU	-1	-0.742	-0.845	23.059	-25.574	-25.574	0.000	0.000	0.000	0.000
364	A	367	LEU	0	-0.027	-0.004	24.923	0.402	0.402	0.000	0.000	0.000	0.000
365	A	368	GLY	0	0.041	0.013	27.925	0.871	0.871	0.000	0.000	0.000	0.000
366	A	369	MET	0	-0.048	0.009	29.485	0.692	0.692	0.000	0.000	0.000	0.000
367	A	370	THR	0	-0.023	-0.017	30.988	-0.245	-0.245	0.000	0.000	0.000	0.000
368	A	371	ASN	0	0.019	-0.004	33.161	-0.520	-0.520	0.000	0.000	0.000	0.000
369	A	372	VAL	0	-0.019	-0.006	34.953	0.264	0.264	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.906	0.962	37.957	15.385	15.385	0.000	0.000	0.000	0.000
371	A	374	PHE	0	0.004	0.005	38.427	0.242	0.242	0.000	0.000	0.000	0.000
372	A	375	ASP	-1	-0.851	-0.934	43.161	-13.471	-13.471	0.000	0.000	0.000	0.000
373	A	376	SER	0	-0.038	-0.013	45.887	0.265	0.265	0.000	0.000	0.000	0.000
374	A	377	ILE	0	0.028	-0.002	42.239	-0.287	-0.287	0.000	0.000	0.000	0.000
375	A	378	ASP	-1	-0.962	-0.983	42.936	-13.776	-13.776	0.000	0.000	0.000	0.000
376	A	379	ASP	-1	-0.844	-0.912	42.099	-14.150	-14.150	0.000	0.000	0.000	0.000
377	A	380	TYR	0	-0.087	-0.050	37.436	-0.267	-0.267	0.000	0.000	0.000	0.000
378	A	381	ASP	-1	-0.831	-0.913	34.831	-16.941	-16.941	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.810	-0.904	33.681	-17.995	-17.995	0.000	0.000	0.000	0.000
380	A	383	VAL	0	0.049	0.027	34.228	0.396	0.396	0.000	0.000	0.000	0.000
381	A	384	GLY	0	-0.005	0.002	35.067	0.372	0.372	0.000	0.000	0.000	0.000
382	A	385	MET	0	-0.001	-0.005	35.550	0.651	0.651	0.000	0.000	0.000	0.000
383	A	386	ILE	0	0.004	0.009	38.067	0.555	0.555	0.000	0.000	0.000	0.000
384	A	387	ASN	0	-0.036	-0.020	38.730	0.907	0.907	0.000	0.000	0.000	0.000
385	A	388	TYR	0	0.022	0.017	39.324	0.400	0.400	0.000	0.000	0.000	0.000
386	A	389	TYR	0	-0.013	-0.041	41.319	0.481	0.481	0.000	0.000	0.000	0.000
387	A	390	ARG	1	0.872	0.927	43.042	14.228	14.228	0.000	0.000	0.000	0.000
388	A	391	ILE	0	-0.020	-0.013	42.469	0.324	0.324	0.000	0.000	0.000	0.000
389	A	392	GLN	0	0.039	0.017	43.667	0.423	0.423	0.000	0.000	0.000	0.000
390	A	393	ARG	1	0.857	0.929	46.675	12.425	12.425	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-1.041	-1.011	49.334	-11.616	-11.616	0.000	0.000	0.000	0.000
392	A	395	LYS	1	0.854	0.911	46.437	13.478	13.478	0.000	0.000	0.000	0.000
393	A	396	GLY	0	-0.030	-0.011	51.124	0.203	0.203	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.851	-0.887	47.073	-12.988	-12.988	0.000	0.000	0.000	0.000
395	A	398	SER	0	-0.073	-0.075	50.156	0.047	0.047	0.000	0.000	0.000	0.000
396	A	399	HIS	0	0.019	0.019	47.643	-0.164	-0.164	0.000	0.000	0.000	0.000
397	A	400	ASP	-1	-0.862	-0.939	47.296	-12.737	-12.737	0.000	0.000	0.000	0.000
398	A	401	GLU	-1	-0.883	-0.910	46.499	-12.922	-12.922	0.000	0.000	0.000	0.000
399	A	402	ILE	0	-0.012	0.004	43.441	-0.397	-0.397	0.000	0.000	0.000	0.000
400	A	403	MET	0	-0.008	0.002	42.613	-0.403	-0.403	0.000	0.000	0.000	0.000
401	A	404	LYS	1	0.840	0.911	42.071	14.423	14.423	0.000	0.000	0.000	0.000
402	A	405	VAL	0	0.028	0.015	38.897	-0.415	-0.415	0.000	0.000	0.000	0.000
403	A	406	ILE	0	0.032	0.025	38.211	-0.568	-0.568	0.000	0.000	0.000	0.000
404	A	407	TRP	0	-0.064	-0.051	37.305	-0.459	-0.459	0.000	0.000	0.000	0.000
405	A	408	GLU	-1	-0.878	-0.912	37.071	-15.756	-15.756	0.000	0.000	0.000	0.000
406	A	409	THR	0	-0.080	-0.066	34.078	-0.499	-0.499	0.000	0.000	0.000	0.000
407	A	410	GLY	0	0.036	0.033	33.291	-0.425	-0.425	0.000	0.000	0.000	0.000
408	A	411	ARG	1	0.773	0.869	28.511	19.544	19.544	0.000	0.000	0.000	0.000
409	A	412	ASP	-1	-0.721	-0.871	30.586	-18.172	-18.172	0.000	0.000	0.000	0.000
410	A	413	ASN	0	-0.065	-0.031	32.497	0.186	0.186	0.000	0.000	0.000	0.000
411	A	414	SER	0	-0.036	-0.027	27.241	-0.264	-0.264	0.000	0.000	0.000	0.000
412	A	415	ARG	1	0.844	0.938	28.078	19.591	19.591	0.000	0.000	0.000	0.000
413	A	416	THR	0	0.013	0.030	30.608	0.109	0.109	0.000	0.000	0.000	0.000
414	A	417	PRO	0	-0.034	-0.012	31.181	-0.652	-0.652	0.000	0.000	0.000	0.000
415	A	418	MET	0	-0.028	0.008	26.207	0.115	0.115	0.000	0.000	0.000	0.000
416	A	419	GLN	0	0.005	-0.014	30.294	0.739	0.739	0.000	0.000	0.000	0.000
417	A	420	TRP	0	0.008	-0.011	26.312	-0.638	-0.638	0.000	0.000	0.000	0.000
418	A	421	ASN	0	-0.025	-0.028	32.819	-0.152	-0.152	0.000	0.000	0.000	0.000
419	A	422	THR	0	0.025	0.006	36.289	0.043	0.043	0.000	0.000	0.000	0.000
420	A	423	GLU	-1	-0.910	-0.942	39.471	-15.334	-15.334	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.866	0.910	40.682	14.340	14.340	0.000	0.000	0.000	0.000
422	A	425	ASN	0	-0.054	-0.049	38.341	-0.061	-0.061	0.000	0.000	0.000	0.000
423	A	426	ALA	0	0.047	0.038	35.709	-0.499	-0.499	0.000	0.000	0.000	0.000
424	A	427	GLY	0	0.021	0.014	35.520	-0.565	-0.565	0.000	0.000	0.000	0.000
425	A	428	PHE	0	-0.049	-0.012	31.579	-0.262	-0.262	0.000	0.000	0.000	0.000
426	A	429	SER	0	0.042	-0.014	34.388	0.007	0.007	0.000	0.000	0.000	0.000
427	A	430	THR	0	0.000	0.004	37.204	0.328	0.328	0.000	0.000	0.000	0.000
428	A	431	GLY	0	0.032	0.034	40.083	0.540	0.540	0.000	0.000	0.000	0.000
429	A	432	ASN	0	-0.064	-0.044	41.846	0.082	0.082	0.000	0.000	0.000	0.000
430	A	433	PRO	0	-0.038	-0.018	37.096	-0.037	-0.037	0.000	0.000	0.000	0.000
431	A	434	TRP	0	-0.018	-0.009	31.946	0.371	0.371	0.000	0.000	0.000	0.000
432	A	435	MET	0	0.026	0.044	34.523	0.286	0.286	0.000	0.000	0.000	0.000
433	A	436	LYS	1	0.799	0.893	37.010	14.314	14.314	0.000	0.000	0.000	0.000
434	A	437	VAL	0	0.024	0.009	35.705	-0.356	-0.356	0.000	0.000	0.000	0.000
435	A	438	ASN	0	0.026	0.010	35.588	0.896	0.896	0.000	0.000	0.000	0.000
436	A	439	PRO	0	0.008	-0.013	37.828	-0.064	-0.064	0.000	0.000	0.000	0.000
437	A	440	ASN	0	0.010	0.010	36.492	0.014	0.014	0.000	0.000	0.000	0.000
438	A	441	TYR	0	-0.016	-0.004	36.625	-0.138	-0.138	0.000	0.000	0.000	0.000
439	A	442	VAL	0	-0.075	-0.034	37.614	-0.240	-0.240	0.000	0.000	0.000	0.000
440	A	443	ASP	-1	-0.924	-0.953	38.788	-15.689	-15.689	0.000	0.000	0.000	0.000
441	A	444	ILE	0	-0.115	-0.050	32.736	-0.534	-0.534	0.000	0.000	0.000	0.000
442	A	445	ASN	0	0.045	0.015	33.095	-0.257	-0.257	0.000	0.000	0.000	0.000
443	A	446	VAL	0	0.006	-0.003	28.633	-0.227	-0.227	0.000	0.000	0.000	0.000
444	A	447	GLU	-1	-0.976	-0.990	31.217	-17.561	-17.561	0.000	0.000	0.000	0.000
445	A	448	GLU	-1	-0.907	-0.958	33.865	-18.533	-18.533	0.000	0.000	0.000	0.000
446	A	449	GLN	0	0.076	0.022	29.869	-0.863	-0.863	0.000	0.000	0.000	0.000
447	A	450	LYS	1	0.924	0.982	28.247	20.999	20.999	0.000	0.000	0.000	0.000
448	A	451	SER	0	-0.103	-0.046	30.227	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	452	ASP	-1	-0.788	-0.892	32.675	-19.072	-19.072	0.000	0.000	0.000	0.000
450	A	453	LYS	1	0.934	0.968	29.033	18.431	18.431	0.000	0.000	0.000	0.000
451	A	454	ASN	0	-0.089	-0.045	28.320	-1.104	-1.104	0.000	0.000	0.000	0.000
452	A	455	SER	0	0.034	0.019	28.873	-0.180	-0.180	0.000	0.000	0.000	0.000
453	A	456	VAL	0	-0.021	-0.013	26.536	-0.570	-0.570	0.000	0.000	0.000	0.000
454	A	457	LEU	0	0.048	0.039	24.492	-1.150	-1.150	0.000	0.000	0.000	0.000
455	A	458	ASN	0	-0.034	-0.052	24.002	-2.103	-2.103	0.000	0.000	0.000	0.000
456	A	459	PHE	0	0.014	0.015	23.427	-0.626	-0.626	0.000	0.000	0.000	0.000
457	A	460	TYR	0	0.074	0.024	20.210	-1.529	-1.529	0.000	0.000	0.000	0.000
458	A	461	LYS	1	0.884	0.950	19.438	24.750	24.750	0.000	0.000	0.000	0.000
459	A	462	GLN	0	-0.068	-0.034	18.910	-1.320	-1.320	0.000	0.000	0.000	0.000
460	A	463	LEU	0	0.015	0.010	17.977	-1.311	-1.311	0.000	0.000	0.000	0.000
461	A	464	ILE	0	0.010	0.015	14.519	-2.494	-2.494	0.000	0.000	0.000	0.000
462	A	465	LYS	1	0.881	0.940	13.947	29.172	29.172	0.000	0.000	0.000	0.000
463	A	466	ILE	0	-0.037	-0.023	14.471	-1.791	-1.791	0.000	0.000	0.000	0.000
464	A	467	ARG	1	0.843	0.910	8.868	56.010	56.010	0.000	0.000	0.000	0.000
465	A	468	LYS	1	0.941	0.976	9.271	50.036	50.036	0.000	0.000	0.000	0.000
466	A	469	GLN	0	-0.036	-0.013	10.086	-0.458	-0.458	0.000	0.000	0.000	0.000
467	A	470	HIS	0	0.021	0.018	11.097	-0.441	-0.441	0.000	0.000	0.000	0.000
468	A	471	ASP	-1	-0.844	-0.919	5.616	-71.109	-71.109	0.000	0.000	0.000	0.000
469	A	472	VAL	0	-0.043	-0.023	7.814	-3.062	-3.062	0.000	0.000	0.000	0.000
470	A	473	LEU	0	0.014	0.001	10.611	1.182	1.182	0.000	0.000	0.000	0.000
471	A	474	VAL	0	-0.028	0.019	5.689	-0.107	-0.107	0.000	0.000	0.000	0.000
473	A	476	GLY	0	0.004	0.021	7.394	2.421	2.421	0.000	0.000	0.000	0.000
474	A	477	THR	0	-0.030	-0.012	10.904	-0.257	-0.257	0.000	0.000	0.000	0.000
475	A	478	TYR	0	0.014	0.000	13.346	1.178	1.178	0.000	0.000	0.000	0.000
476	A	479	LYS	1	0.929	0.966	16.214	26.092	26.092	0.000	0.000	0.000	0.000
477	A	480	LEU	0	0.029	0.031	19.926	0.042	0.042	0.000	0.000	0.000	0.000
478	A	481	LEU	0	-0.071	-0.046	22.998	0.518	0.518	0.000	0.000	0.000	0.000
479	A	482	ALA	0	0.013	0.001	25.854	0.168	0.168	0.000	0.000	0.000	0.000
480	A	483	GLU	-1	-0.908	-0.947	28.524	-21.366	-21.366	0.000	0.000	0.000	0.000
481	A	484	GLU	-1	-0.909	-0.979	29.656	-18.173	-18.173	0.000	0.000	0.000	0.000
482	A	485	ASP	-1	-0.879	-0.911	31.618	-18.243	-18.243	0.000	0.000	0.000	0.000
483	A	486	SER	0	0.016	-0.004	32.400	-0.574	-0.574	0.000	0.000	0.000	0.000
484	A	487	ALA	0	-0.031	-0.008	33.992	0.026	0.026	0.000	0.000	0.000	0.000
485	A	488	ILE	0	-0.028	-0.022	28.928	-0.536	-0.536	0.000	0.000	0.000	0.000
486	A	489	TYR	0	0.039	0.011	22.435	0.162	0.162	0.000	0.000	0.000	0.000
487	A	490	ALA	0	0.002	0.002	24.999	-0.364	-0.364	0.000	0.000	0.000	0.000
488	A	491	TYR	0	-0.046	-0.036	17.298	-0.412	-0.412	0.000	0.000	0.000	0.000
489	A	492	THR	0	-0.032	-0.012	19.004	0.078	0.078	0.000	0.000	0.000	0.000
490	A	493	ARG	1	0.762	0.856	10.426	45.917	45.917	0.000	0.000	0.000	0.000
491	A	494	THR	0	0.019	0.007	14.608	0.887	0.887	0.000	0.000	0.000	0.000
492	A	495	LEU	0	0.002	-0.005	7.632	-2.055	-2.055	0.000	0.000	0.000	0.000
493	A	496	GLU	-1	-0.932	-0.963	10.274	-44.265	-44.265	0.000	0.000	0.000	0.000
494	A	497	GLY	0	-0.021	0.005	13.804	1.725	1.725	0.000	0.000	0.000	0.000
495	A	498	LYS	1	0.861	0.917	13.290	33.916	33.916	0.000	0.000	0.000	0.000
496	A	499	THR	0	0.029	0.005	15.164	-1.254	-1.254	0.000	0.000	0.000	0.000
497	A	500	ALA	0	0.010	0.017	15.830	1.282	1.282	0.000	0.000	0.000	0.000
498	A	501	VAL	0	0.005	-0.010	17.526	-0.180	-0.180	0.000	0.000	0.000	0.000
499	A	502	VAL	0	-0.010	0.011	18.731	0.546	0.546	0.000	0.000	0.000	0.000
500	A	503	ILE	0	0.012	0.001	21.615	0.612	0.612	0.000	0.000	0.000	0.000
501	A	504	CYS	0	-0.005	0.017	24.593	-0.313	-0.313	0.000	0.000	0.000	0.000
502	A	505	ASN	0	0.016	0.012	27.165	0.315	0.315	0.000	0.000	0.000	0.000
503	A	506	MET	0	-0.013	0.006	28.176	-0.049	-0.049	0.000	0.000	0.000	0.000
504	A	507	SER	0	0.022	-0.013	31.248	0.733	0.733	0.000	0.000	0.000	0.000
505	A	508	PRO	0	0.021	0.003	35.060	-0.107	-0.107	0.000	0.000	0.000	0.000
506	A	509	ASN	0	-0.043	-0.025	37.388	0.783	0.783	0.000	0.000	0.000	0.000
507	A	510	ASN	0	0.019	0.005	37.161	-0.674	-0.674	0.000	0.000	0.000	0.000
508	A	511	GLN	0	-0.010	-0.005	35.189	0.556	0.556	0.000	0.000	0.000	0.000
509	A	512	THR	0	-0.045	-0.022	36.495	0.084	0.084	0.000	0.000	0.000	0.000
510	A	513	PHE	0	0.000	-0.007	28.501	-0.169	-0.169	0.000	0.000	0.000	0.000
511	A	514	GLU	-1	-0.909	-0.953	33.073	-17.008	-17.008	0.000	0.000	0.000	0.000
512	A	515	PHE	0	0.007	-0.002	25.139	-0.731	-0.731	0.000	0.000	0.000	0.000
513	A	516	PRO	0	-0.001	0.012	25.769	0.073	0.073	0.000	0.000	0.000	0.000
514	A	517	SER	0	-0.075	-0.056	24.469	-0.908	-0.908	0.000	0.000	0.000	0.000
515	A	518	GLU	-1	-0.832	-0.857	26.482	-18.721	-18.721	0.000	0.000	0.000	0.000
516	A	519	SER	0	-0.056	-0.055	27.888	-0.640	-0.640	0.000	0.000	0.000	0.000
517	A	520	SER	0	-0.127	-0.083	25.609	-0.097	-0.097	0.000	0.000	0.000	0.000
518	A	521	PHE	0	-0.005	0.003	23.670	-0.668	-0.668	0.000	0.000	0.000	0.000
519	A	522	THR	0	-0.104	-0.066	22.751	0.831	0.831	0.000	0.000	0.000	0.000
520	A	523	ASN	0	-0.033	-0.033	21.547	1.513	1.513	0.000	0.000	0.000	0.000
521	A	524	ILE	0	-0.016	0.007	22.812	-0.806	-0.806	0.000	0.000	0.000	0.000
522	A	525	GLU	-1	-0.949	-0.963	19.458	-28.301	-28.301	0.000	0.000	0.000	0.000
523	A	526	VAL	0	-0.027	-0.026	22.425	-0.248	-0.248	0.000	0.000	0.000	0.000
524	A	527	LEU	0	-0.026	-0.005	16.564	-0.084	-0.084	0.000	0.000	0.000	0.000
525	A	528	ILE	0	0.000	-0.001	20.587	-0.221	-0.221	0.000	0.000	0.000	0.000
526	A	529	HIS	0	-0.019	-0.029	22.887	0.072	0.072	0.000	0.000	0.000	0.000
527	A	530	ASN	0	-0.025	-0.007	26.429	0.139	0.139	0.000	0.000	0.000	0.000
528	A	531	TYR	0	-0.015	-0.004	28.627	0.879	0.879	0.000	0.000	0.000	0.000
529	A	532	PRO	0	-0.040	-0.027	30.934	-0.473	-0.473	0.000	0.000	0.000	0.000
530	A	533	LEU	0	0.043	0.032	28.416	0.095	0.095	0.000	0.000	0.000	0.000
531	A	534	ASP	-1	-0.828	-0.898	32.878	-16.327	-16.327	0.000	0.000	0.000	0.000
532	A	535	LYS	1	0.882	0.921	35.875	16.659	16.659	0.000	0.000	0.000	0.000
533	A	536	ASN	0	-0.050	-0.029	37.669	-0.060	-0.060	0.000	0.000	0.000	0.000
534	A	537	GLU	-1	-0.754	-0.821	33.740	-18.055	-18.055	0.000	0.000	0.000	0.000
535	A	538	THR	0	-0.034	-0.013	35.519	-0.204	-0.204	0.000	0.000	0.000	0.000
536	A	539	LEU	0	0.008	0.013	27.951	-0.284	-0.284	0.000	0.000	0.000	0.000
537	A	540	GLU	-1	-0.890	-0.963	31.654	-18.447	-18.447	0.000	0.000	0.000	0.000
538	A	541	GLN	0	-0.020	-0.016	33.596	0.088	0.088	0.000	0.000	0.000	0.000
539	A	542	CYS	0	-0.008	0.017	30.918	-0.058	-0.058	0.000	0.000	0.000	0.000
540	A	543	THR	0	-0.054	-0.042	33.600	0.429	0.429	0.000	0.000	0.000	0.000
541	A	544	LEU	0	-0.009	0.021	30.275	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	545	HIS	1	0.848	0.893	34.049	17.594	17.594	0.000	0.000	0.000	0.000
543	A	546	PRO	0	-0.022	0.007	34.349	-0.538	-0.538	0.000	0.000	0.000	0.000
544	A	547	TYR	0	0.081	0.047	31.222	0.099	0.099	0.000	0.000	0.000	0.000
545	A	548	GLU	-1	-0.798	-0.864	30.178	-19.930	-19.930	0.000	0.000	0.000	0.000
546	A	549	THR	0	-0.070	-0.055	25.080	-0.573	-0.573	0.000	0.000	0.000	0.000
547	A	550	ARG	1	0.744	0.816	25.419	20.181	20.181	0.000	0.000	0.000	0.000
548	A	551	VAL	0	0.016	0.014	18.548	-0.546	-0.546	0.000	0.000	0.000	0.000
549	A	552	TYR	0	0.037	0.011	21.882	0.528	0.528	0.000	0.000	0.000	0.000
550	A	553	LEU	0	-0.022	-0.012	15.580	-1.596	-1.596	0.000	0.000	0.000	0.000
551	A	554	ILE	0	0.023	0.013	19.232	1.232	1.232	0.000	0.000	0.000	0.000
552	A	555	SER	-1	-0.815	-0.894	18.350	-28.680	-28.680	0.000	0.000	0.000	0.000

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