FMO DATABASE

FMODB ID: MZK3Z

Calculation Name: 2CSB-A-Xray549

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CSB

Chain ID: A

ChEMBL ID:

UniProt ID: Q977W1

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	516
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11023961.971831
FMO2-HF: Nuclear repulsion	10816221.226427
FMO2-HF: Total energy	-207740.745404
FMO2-MP2: Total energy	-208354.380987

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-291.309	-277.3	9.814	-8.825	-14.996	-0.082

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.906

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	5	TYR	0	-0.023	-0.018	2.936	2.057	4.398	0.105	-0.843	-1.603	-0.001
81	A	83	ARG	1	0.755	0.839	2.293	32.249	33.370	2.474	-0.903	-2.692	-0.002
82	A	84	GLY	0	-0.039	-0.025	3.275	-4.397	-3.387	0.063	-0.239	-0.834	-0.006
83	A	85	VAL	0	0.003	0.029	5.104	2.966	3.061	-0.001	-0.005	-0.088	0.000
107	A	109	ARG	1	0.752	0.853	4.663	28.866	28.930	-0.001	-0.001	-0.062	0.000
312	A	314	CYS	0	-0.114	-0.045	5.116	2.836	2.860	-0.002	-0.003	-0.019	0.000
317	A	319	PHE	0	0.037	0.011	3.925	-2.755	-2.518	0.000	-0.024	-0.213	0.000
331	A	333	THR	0	0.028	0.005	2.311	-3.381	-3.472	2.529	-0.513	-1.924	0.000
332	A	334	LEU	0	-0.026	-0.018	3.355	-6.558	-5.153	0.063	-0.722	-0.746	-0.006
334	A	336	ASP	-1	-0.933	-0.967	2.381	-96.416	-89.102	3.237	-5.221	-5.330	-0.064
335	A	337	VAL	0	-0.043	-0.021	2.360	-1.451	-0.962	1.347	-0.351	-1.485	-0.003
4	A	6	ASP	-1	-0.877	-0.949	6.253	-27.693	-27.693	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.022	0.019	9.843	0.099	0.099	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.877	-0.905	13.281	-17.720	-17.720	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.009	-0.009	16.883	0.383	0.383	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.046	-0.026	20.125	0.134	0.134	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.045	0.042	22.892	0.530	0.530	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.103	-0.085	25.834	0.104	0.104	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.885	-0.961	27.861	-11.248	-11.248	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.858	0.929	29.062	9.132	9.132	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.789	-0.873	27.078	-10.750	-10.750	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.026	0.037	21.522	-0.325	-0.325	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.871	-0.946	25.047	-11.803	-11.803	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.822	-0.906	27.159	-10.255	-10.255	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.734	-0.838	22.241	-13.010	-13.010	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.855	0.928	22.418	12.927	12.927	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.976	-0.991	24.060	-10.272	-10.272	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.071	-0.039	24.018	0.155	0.155	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.019	0.006	16.032	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.001	-0.003	21.914	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.812	0.899	23.601	10.107	10.107	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.064	0.024	22.708	0.182	0.182	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.026	-0.008	19.018	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.894	0.966	21.669	10.104	10.104	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.036	0.021	24.908	0.339	0.339	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.038	0.008	17.103	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.752	-0.870	21.800	-13.533	-13.533	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.054	0.033	23.331	0.207	0.207	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.020	0.017	22.047	0.284	0.284	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.051	-0.028	18.441	0.083	0.083	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.017	0.005	22.613	0.240	0.240	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.045	0.005	26.107	0.255	0.255	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.848	0.924	23.140	12.146	12.146	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.023	-0.001	24.762	0.171	0.171	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.013	0.002	26.221	0.265	0.265	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.023	-0.004	28.236	0.126	0.126	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.845	-0.903	24.519	-11.776	-11.776	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.900	0.976	28.933	9.895	9.895	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.011	-0.002	31.217	0.282	0.282	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.030	-0.016	33.661	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.001	0.000	35.318	0.053	0.053	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.067	0.033	33.415	0.040	0.040	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.886	0.943	30.419	8.997	8.997	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.043	-0.019	33.026	-0.256	-0.256	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.739	-0.826	35.272	-7.835	-7.835	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.863	-0.951	35.101	-8.458	-8.458	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.777	-0.829	35.933	-7.788	-7.788	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.049	-0.026	31.037	-0.196	-0.196	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.031	-0.014	30.180	-0.443	-0.443	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.835	-0.930	31.355	-8.414	-8.414	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.035	0.004	31.592	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.083	-0.056	24.116	-0.473	-0.473	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.020	-0.023	27.821	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.050	0.016	29.307	-0.153	-0.153	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.011	0.005	26.451	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.029	0.000	23.317	-0.483	-0.483	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.002	0.028	25.622	-0.392	-0.392	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.008	0.000	27.861	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.034	-0.041	21.479	-0.297	-0.297	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.041	0.024	23.696	-0.400	-0.400	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.027	0.019	24.728	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.046	-0.065	24.660	0.093	0.093	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.020	0.010	20.776	-0.209	-0.209	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.066	-0.014	22.320	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.050	-0.029	24.872	0.417	0.417	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.019	0.030	19.097	0.070	0.070	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.744	-0.846	21.024	-13.488	-13.488	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.058	-0.005	23.159	0.154	0.154	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.054	-0.064	26.455	0.364	0.364	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.847	-0.896	23.667	-11.864	-11.864	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.847	-0.890	23.212	-11.770	-11.770	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.746	0.864	22.785	11.158	11.158	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.075	-0.078	17.355	-0.587	-0.587	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.030	-0.011	17.906	0.958	0.958	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.035	-0.032	14.069	-0.261	-0.261	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.010	0.007	11.579	-1.956	-1.956	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.030	-0.001	6.342	-1.226	-1.226	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.001	-0.018	6.400	-2.006	-2.006	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.029	0.010	7.926	-0.262	-0.262	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.008	-0.042	9.461	1.115	1.115	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.762	-0.865	12.868	-17.020	-17.020	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.866	-0.923	14.889	-17.603	-17.603	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.736	0.863	10.674	21.710	21.710	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.001	0.008	15.859	0.644	0.644	0.000	0.000	0.000	0.000
90	A	92	GLN	0	0.018	-0.007	18.709	0.855	0.855	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.759	0.879	17.250	15.660	15.660	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.059	-0.013	18.968	0.324	0.324	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.019	-0.028	22.901	0.254	0.254	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.066	-0.056	25.150	0.209	0.209	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.008	0.031	23.095	0.107	0.107	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.060	0.021	22.914	-0.178	-0.178	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.057	-0.065	20.508	-0.766	-0.766	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.048	0.027	15.895	-0.405	-0.405	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.006	-0.002	15.648	-1.113	-1.113	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.734	0.815	16.402	11.867	11.867	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.027	0.020	13.467	-0.230	-0.230	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.008	-0.005	12.095	-0.641	-0.641	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.022	-0.008	12.908	-0.997	-0.997	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.001	0.014	15.316	0.158	0.158	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.050	-0.031	10.013	0.155	0.155	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.780	0.871	9.523	20.080	20.080	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.050	0.038	9.042	-2.031	-2.031	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.051	0.023	10.394	-0.841	-0.841	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.849	0.932	6.119	33.261	33.261	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.006	0.024	9.543	-0.669	-0.669	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.022	0.010	10.959	0.852	0.852	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.004	-0.008	13.763	0.842	0.842	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.863	0.933	8.538	33.041	33.041	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.028	0.026	14.750	0.850	0.850	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.021	-0.009	16.881	1.068	1.068	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.882	-0.925	18.587	-15.144	-15.144	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.055	-0.025	17.803	1.009	1.009	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.852	-0.910	16.641	-16.996	-16.996	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-1.004	-1.028	12.232	-24.740	-24.740	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-1.007	-1.005	14.873	-15.209	-15.209	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.867	-0.930	17.851	-14.247	-14.247	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.127	-0.083	14.643	0.156	0.156	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.031	0.034	14.810	0.523	0.523	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.042	-0.041	14.902	-0.444	-0.444	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.028	0.011	15.703	1.146	1.146	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.816	-0.915	12.455	-21.480	-21.480	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.052	0.033	16.709	0.747	0.747	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.862	0.902	13.582	17.861	17.861	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.032	0.004	18.149	0.046	0.046	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.065	0.013	20.241	0.145	0.145	0.000	0.000	0.000	0.000
132	A	134	LYS	0	0.042	0.015	22.979	0.311	0.311	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.915	0.964	25.124	10.964	10.964	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.004	0.006	23.717	0.450	0.450	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.033	0.027	26.648	0.175	0.175	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.006	0.000	27.567	0.282	0.282	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.055	0.018	26.051	-0.393	-0.393	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.061	-0.033	22.882	-0.270	-0.270	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.023	-0.010	22.458	-0.511	-0.511	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.028	0.041	23.534	-0.269	-0.269	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.043	-0.036	21.676	-0.400	-0.400	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.839	0.905	18.549	13.774	13.774	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.011	0.014	21.171	-0.469	-0.469	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.006	0.000	23.386	0.070	0.070	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.001	-0.020	20.301	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.786	0.895	20.175	12.710	12.710	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.018	-0.042	21.455	-0.127	-0.127	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.079	0.054	24.342	0.349	0.349	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.767	0.862	25.820	9.927	9.927	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.028	-0.023	28.187	0.139	0.139	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.814	-0.899	30.183	-9.070	-9.070	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.010	-0.009	30.942	0.228	0.228	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.045	-0.014	27.163	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	156	PRO	0	-0.017	0.007	30.427	0.132	0.132	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.021	-0.016	31.650	-0.267	-0.267	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.011	-0.021	33.504	0.035	0.035	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.015	0.002	32.742	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.905	-0.945	35.084	-7.555	-7.555	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.855	-0.885	36.996	-7.752	-7.752	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.019	-0.004	32.911	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.015	0.011	34.679	0.206	0.206	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.038	0.003	35.590	-0.191	-0.191	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.866	-0.914	35.967	-7.934	-7.934	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.007	0.003	31.558	-0.209	-0.209	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.025	0.003	31.064	-0.348	-0.348	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.022	-0.013	32.867	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.884	-0.945	35.223	-7.274	-7.274	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.029	-0.019	31.806	0.050	0.050	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.742	-0.840	34.073	-8.053	-8.053	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.901	0.955	35.707	7.321	7.321	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.030	-0.015	32.625	0.112	0.112	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.021	-0.012	31.861	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.934	-0.973	35.257	-7.244	-7.244	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.763	0.868	38.323	7.815	7.815	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.014	-0.005	36.481	0.076	0.076	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.922	-0.954	38.056	-7.189	-7.189	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.008	0.003	32.629	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.031	-0.015	35.345	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.027	0.016	32.761	-0.308	-0.308	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.808	-0.870	29.859	-9.389	-9.389	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.926	-0.981	33.180	-7.987	-7.987	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.791	0.894	24.906	10.943	10.943	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.731	-0.844	28.230	-9.954	-9.954	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.776	-0.859	30.221	-8.037	-8.037	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.890	0.946	30.160	9.119	9.119	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.056	-0.034	26.628	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.001	0.002	29.647	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.931	-0.965	32.494	-7.918	-7.918	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.040	-0.022	29.241	0.033	0.033	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.040	-0.026	27.174	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.721	0.793	31.298	8.030	8.030	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.983	-0.966	34.407	-7.922	-7.922	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.033	-0.028	29.587	0.010	0.010	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.069	0.061	30.239	-0.360	-0.360	0.000	0.000	0.000	0.000
195	A	197	TRP	0	-0.019	-0.018	27.110	-0.267	-0.267	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.064	-0.031	26.360	-0.241	-0.241	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.015	-0.013	21.988	-0.348	-0.348	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.013	-0.020	19.736	0.575	0.575	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.784	-0.874	19.199	-12.912	-12.912	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.882	-0.928	21.180	-9.748	-9.748	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.048	0.026	24.625	0.305	0.305	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.008	0.001	22.172	0.255	0.255	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.895	0.954	24.130	10.270	10.270	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.829	0.896	25.695	9.584	9.584	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.000	0.015	27.592	0.302	0.302	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.012	0.011	27.490	0.212	0.212	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.004	0.012	24.289	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.035	-0.058	19.221	-0.478	-0.478	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.006	-0.027	17.264	0.274	0.274	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.056	0.029	16.868	0.017	0.017	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.812	-0.862	18.714	-11.413	-11.413	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.001	0.003	22.022	0.412	0.412	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.848	-0.899	17.012	-14.702	-14.702	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.049	0.033	20.673	0.391	0.391	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.825	-0.922	17.848	-15.895	-15.895	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.852	0.929	15.437	16.630	16.630	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.665	-0.791	20.969	-11.588	-11.588	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.013	0.012	23.990	0.095	0.095	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.825	-0.901	26.754	-9.674	-9.674	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.028	-0.002	23.057	-0.464	-0.464	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.037	-0.038	24.694	0.361	0.361	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.032	-0.031	24.046	-0.394	-0.394	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.017	-0.013	23.317	0.093	0.093	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.062	-0.046	17.718	0.035	0.035	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.012	0.028	23.133	0.250	0.250	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.023	0.012	25.330	0.250	0.250	0.000	0.000	0.000	0.000
227	A	229	TRP	0	0.026	-0.020	25.669	0.345	0.345	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.016	-0.026	24.467	0.012	0.012	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.732	0.829	26.916	10.011	10.011	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.007	0.009	30.422	0.248	0.248	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.032	-0.025	27.621	0.191	0.191	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.017	-0.012	28.646	0.053	0.053	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.010	0.009	31.293	0.095	0.095	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.063	-0.006	32.702	0.282	0.282	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.909	-0.945	34.448	-7.854	-7.854	0.000	0.000	0.000	0.000
236	A	238	TYR	0	0.002	-0.007	30.021	0.069	0.069	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.792	-0.874	35.246	-7.511	-7.511	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.793	-0.911	34.805	-8.742	-8.742	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.852	0.926	37.216	7.066	7.066	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.080	-0.069	36.496	0.119	0.119	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.085	0.053	33.268	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.845	0.916	34.622	8.252	8.252	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.856	0.921	36.875	7.368	7.368	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.023	0.011	33.114	0.278	0.278	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.019	0.011	31.337	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.895	0.948	33.563	7.613	7.613	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.764	0.837	36.305	8.128	8.128	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.921	0.951	28.515	10.473	10.473	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.746	-0.839	31.590	-9.932	-9.932	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.901	0.962	33.438	7.451	7.451	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.028	0.028	34.411	0.005	0.005	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.012	-0.008	28.312	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-1.026	-1.022	32.311	-8.971	-8.971	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.807	-0.912	34.797	-7.795	-7.795	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.025	-0.021	31.177	0.065	0.065	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.078	-0.064	26.747	-0.161	-0.161	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.917	-0.945	33.431	-7.777	-7.777	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.856	0.915	35.883	8.231	8.231	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.028	-0.020	29.390	0.003	0.003	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.935	-0.972	33.776	-8.525	-8.525	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.904	-0.930	35.629	-7.282	-7.282	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.031	-0.011	34.876	0.061	0.061	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.059	-0.058	33.745	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.932	-0.968	35.347	-7.631	-7.631	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.761	0.864	37.808	7.866	7.866	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.091	-0.088	34.592	0.075	0.075	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.054	-0.022	31.359	-0.297	-0.297	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.929	0.959	35.665	8.296	8.296	0.000	0.000	0.000	0.000
269	A	271	HIS	0	-0.030	-0.022	34.654	0.073	0.073	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.094	0.068	35.072	-0.201	-0.201	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.040	-0.023	28.483	-0.242	-0.242	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.054	0.036	32.226	-0.204	-0.204	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.891	0.916	23.853	11.755	11.755	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.956	0.985	27.736	9.300	9.300	0.000	0.000	0.000	0.000
275	A	277	TRP	0	0.007	0.005	26.503	-0.415	-0.415	0.000	0.000	0.000	0.000
276	A	278	ILE	0	-0.006	-0.014	23.833	-0.285	-0.285	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.026	0.022	23.402	-0.486	-0.486	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.875	-0.947	23.231	-11.965	-11.965	0.000	0.000	0.000	0.000
279	A	281	HIS	1	0.821	0.913	24.084	11.246	11.246	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.892	0.971	18.166	14.926	14.926	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.946	0.961	12.946	19.529	19.529	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.929	-0.957	18.043	-13.582	-13.582	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.015	-0.001	20.525	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	286	MET	0	-0.012	0.007	14.472	-0.126	-0.126	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.867	0.929	16.838	14.295	14.295	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.794	0.877	17.817	12.378	12.378	0.000	0.000	0.000	0.000
287	A	289	TYR	0	0.008	0.013	17.418	0.053	0.053	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.021	-0.020	12.996	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.832	-0.896	17.037	-13.070	-13.070	0.000	0.000	0.000	0.000
290	A	292	GLN	0	-0.030	-0.033	18.830	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.953	0.986	15.970	15.297	15.297	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.025	-0.007	12.805	-0.338	-0.338	0.000	0.000	0.000	0.000
293	A	295	VAL	0	0.019	0.009	15.863	-0.110	-0.110	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.891	-0.937	19.262	-12.285	-12.285	0.000	0.000	0.000	0.000
295	A	297	CYS	0	-0.056	0.009	14.054	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.015	0.003	16.161	-0.093	-0.093	0.000	0.000	0.000	0.000
297	A	299	LEU	0	0.013	0.014	16.995	0.139	0.139	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.858	0.911	18.561	13.333	13.333	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.026	-0.021	12.959	0.147	0.147	0.000	0.000	0.000	0.000
300	A	302	GLN	0	0.009	0.022	17.287	0.426	0.426	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.888	-0.954	20.131	-11.140	-11.140	0.000	0.000	0.000	0.000
302	A	304	ARG	1	0.743	0.858	19.687	13.144	13.144	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.036	-0.018	17.924	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	306	GLY	0	0.053	0.054	19.576	-0.193	-0.193	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.084	-0.035	14.285	-0.209	-0.209	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.842	0.886	15.857	16.829	16.829	0.000	0.000	0.000	0.000
307	A	309	GLU	-1	-0.879	-0.952	17.112	-13.799	-13.799	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.880	-0.930	16.516	-16.463	-16.463	0.000	0.000	0.000	0.000
309	A	311	VAL	0	-0.013	-0.027	11.774	-1.283	-1.283	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.010	0.018	12.336	-1.290	-1.290	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.006	-0.019	13.564	-0.595	-0.595	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.079	0.024	7.653	-1.992	-1.992	0.000	0.000	0.000	0.000
314	A	316	ALA	0	-0.008	-0.007	9.408	-0.733	-0.733	0.000	0.000	0.000	0.000
315	A	317	ARG	1	0.905	0.949	10.559	19.030	19.030	0.000	0.000	0.000	0.000
316	A	318	ALA	0	0.000	0.007	5.372	-0.805	-0.805	0.000	0.000	0.000	0.000
318	A	320	ASP	-1	-0.815	-0.868	7.881	-22.322	-22.322	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.014	-0.011	11.019	1.392	1.392	0.000	0.000	0.000	0.000
320	A	322	SER	0	-0.050	-0.023	11.026	1.705	1.705	0.000	0.000	0.000	0.000
321	A	323	ILE	0	0.068	0.012	11.702	-0.912	-0.912	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.052	-0.012	13.486	-0.259	-0.259	0.000	0.000	0.000	0.000
323	A	325	MET	0	0.054	0.060	7.559	-0.263	-0.263	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.002	0.009	8.914	-1.084	-1.084	0.000	0.000	0.000	0.000
325	A	327	ALA	0	-0.030	-0.025	9.966	-0.345	-0.345	0.000	0.000	0.000	0.000
326	A	328	THR	0	0.008	-0.004	11.176	0.371	0.371	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.046	-0.023	4.996	-1.997	-1.997	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.042	0.022	6.593	1.014	1.014	0.000	0.000	0.000	0.000
329	A	331	TYR	0	0.030	-0.005	7.031	-2.449	-2.449	0.000	0.000	0.000	0.000
330	A	332	ARG	1	0.858	0.906	6.407	23.940	23.940	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.819	0.921	5.874	22.305	22.305	0.000	0.000	0.000	0.000
336	A	339	PRO	0	0.058	0.028	8.481	2.149	2.149	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.896	-0.952	10.401	-18.337	-18.337	0.000	0.000	0.000	0.000
338	A	341	LEU	0	-0.068	0.000	9.531	1.611	1.611	0.000	0.000	0.000	0.000
339	A	342	THR	0	-0.022	-0.042	12.683	-0.170	-0.170	0.000	0.000	0.000	0.000
340	A	343	LEU	0	0.027	0.000	14.163	-0.538	-0.538	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.924	-0.954	15.278	-12.715	-12.715	0.000	0.000	0.000	0.000
342	A	345	GLU	-1	-0.710	-0.821	15.015	-16.555	-16.555	0.000	0.000	0.000	0.000
343	A	346	ALA	0	-0.008	-0.011	11.968	-0.195	-0.195	0.000	0.000	0.000	0.000
344	A	347	LYS	1	0.819	0.896	13.410	13.487	13.487	0.000	0.000	0.000	0.000
345	A	348	SER	0	-0.034	-0.016	16.426	0.589	0.589	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.033	-0.018	12.692	0.447	0.447	0.000	0.000	0.000	0.000
347	A	350	ASN	0	-0.023	-0.005	11.134	1.630	1.630	0.000	0.000	0.000	0.000
348	A	351	ARG	1	0.959	0.961	14.371	13.698	13.698	0.000	0.000	0.000	0.000
349	A	352	THR	0	0.057	0.053	15.471	0.903	0.903	0.000	0.000	0.000	0.000
350	A	353	LEU	0	-0.001	-0.007	12.502	0.355	0.355	0.000	0.000	0.000	0.000
351	A	354	ALA	0	-0.036	-0.025	15.854	0.402	0.402	0.000	0.000	0.000	0.000
352	A	355	THR	0	0.016	0.008	19.072	0.472	0.472	0.000	0.000	0.000	0.000
353	A	356	LEU	0	0.017	0.000	16.553	0.415	0.415	0.000	0.000	0.000	0.000
354	A	357	ILE	0	-0.059	-0.017	16.006	0.083	0.083	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.863	-0.923	20.315	-12.265	-12.265	0.000	0.000	0.000	0.000
356	A	359	GLU	-1	-0.990	-0.991	23.516	-10.636	-10.636	0.000	0.000	0.000	0.000
357	A	360	HIS	0	-0.050	-0.032	22.495	0.328	0.328	0.000	0.000	0.000	0.000
358	A	361	GLY	0	-0.016	0.010	23.775	0.019	0.019	0.000	0.000	0.000	0.000
359	A	362	LEU	0	-0.020	0.004	18.843	-0.055	-0.055	0.000	0.000	0.000	0.000
360	A	363	SER	0	0.010	-0.003	17.640	-0.269	-0.269	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.014	-0.027	13.826	-0.318	-0.318	0.000	0.000	0.000	0.000
362	A	365	ASP	-1	-0.887	-0.916	12.460	-21.979	-21.979	0.000	0.000	0.000	0.000
363	A	366	ALA	0	0.093	0.048	13.688	-0.589	-0.589	0.000	0.000	0.000	0.000
364	A	367	ALA	0	-0.015	-0.004	15.059	0.304	0.304	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.764	-0.892	9.757	-24.539	-24.539	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.760	-0.834	11.233	-17.531	-17.531	0.000	0.000	0.000	0.000
367	A	370	LEU	0	0.012	0.015	13.286	-0.169	-0.169	0.000	0.000	0.000	0.000
368	A	371	ILE	0	-0.059	-0.022	10.433	0.035	0.035	0.000	0.000	0.000	0.000
369	A	372	GLU	-1	-0.915	-0.970	7.950	-26.169	-26.169	0.000	0.000	0.000	0.000
370	A	373	HIS	0	0.046	0.033	10.293	0.055	0.055	0.000	0.000	0.000	0.000
371	A	374	PHE	0	0.026	-0.001	13.613	0.577	0.577	0.000	0.000	0.000	0.000
372	A	375	GLU	-1	-0.846	-0.866	11.840	-18.480	-18.480	0.000	0.000	0.000	0.000
373	A	376	SER	0	-0.042	-0.049	13.459	0.026	0.026	0.000	0.000	0.000	0.000
374	A	377	ILE	0	0.042	0.017	16.445	0.210	0.210	0.000	0.000	0.000	0.000
375	A	378	ALA	0	0.009	-0.001	20.014	0.407	0.407	0.000	0.000	0.000	0.000
376	A	379	GLY	0	0.055	0.028	18.050	0.406	0.406	0.000	0.000	0.000	0.000
377	A	380	ILE	0	0.002	0.012	18.504	0.047	0.047	0.000	0.000	0.000	0.000
378	A	381	LEU	0	-0.017	-0.011	20.916	0.448	0.448	0.000	0.000	0.000	0.000
379	A	382	ALA	0	-0.009	-0.004	21.772	0.463	0.463	0.000	0.000	0.000	0.000
380	A	383	THR	0	0.003	0.018	20.645	-0.414	-0.414	0.000	0.000	0.000	0.000
381	A	384	ASP	-1	-0.813	-0.896	23.060	-10.377	-10.377	0.000	0.000	0.000	0.000
382	A	385	LEU	0	-0.006	-0.009	25.037	-0.316	-0.316	0.000	0.000	0.000	0.000
383	A	386	GLU	-1	-0.934	-0.985	26.530	-9.785	-9.785	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.860	-0.897	22.051	-12.346	-12.346	0.000	0.000	0.000	0.000
385	A	388	ILE	0	-0.034	-0.029	21.366	-0.444	-0.444	0.000	0.000	0.000	0.000
386	A	389	GLU	-1	-0.825	-0.875	22.903	-10.100	-10.100	0.000	0.000	0.000	0.000
387	A	390	ARG	1	0.895	0.935	25.067	11.205	11.205	0.000	0.000	0.000	0.000
388	A	391	MET	0	0.018	0.018	18.666	-0.601	-0.601	0.000	0.000	0.000	0.000
389	A	392	TYR	0	-0.057	-0.022	20.900	-0.151	-0.151	0.000	0.000	0.000	0.000
390	A	393	GLU	-1	-0.985	-0.995	23.022	-10.318	-10.318	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.979	-1.005	22.100	-12.282	-12.282	0.000	0.000	0.000	0.000
392	A	395	GLY	0	-0.076	-0.027	21.888	-0.327	-0.327	0.000	0.000	0.000	0.000
393	A	396	ARG	1	0.801	0.869	13.540	18.051	18.051	0.000	0.000	0.000	0.000
394	A	397	LEU	0	-0.024	0.000	16.697	-0.917	-0.917	0.000	0.000	0.000	0.000
395	A	398	SER	0	-0.044	-0.065	18.465	1.050	1.050	0.000	0.000	0.000	0.000
396	A	399	GLU	-1	-0.862	-0.915	20.367	-10.594	-10.594	0.000	0.000	0.000	0.000
397	A	400	GLU	-1	-0.856	-0.943	21.514	-12.636	-12.636	0.000	0.000	0.000	0.000
398	A	401	ALA	0	0.014	0.002	18.360	0.245	0.245	0.000	0.000	0.000	0.000
399	A	402	TYR	0	0.020	0.021	20.291	0.253	0.253	0.000	0.000	0.000	0.000
400	A	403	ARG	1	0.799	0.875	22.857	10.859	10.859	0.000	0.000	0.000	0.000
401	A	404	ALA	0	0.026	0.013	21.736	0.310	0.310	0.000	0.000	0.000	0.000
402	A	405	ALA	0	0.008	0.003	20.973	0.220	0.220	0.000	0.000	0.000	0.000
403	A	406	VAL	0	0.008	0.008	22.886	0.326	0.326	0.000	0.000	0.000	0.000
404	A	407	GLU	-1	-0.775	-0.854	26.613	-9.136	-9.136	0.000	0.000	0.000	0.000
405	A	408	ILE	0	-0.024	-0.002	22.771	0.324	0.324	0.000	0.000	0.000	0.000
406	A	409	GLN	0	-0.023	-0.030	24.464	0.599	0.599	0.000	0.000	0.000	0.000
407	A	410	LEU	0	-0.016	-0.012	27.837	0.424	0.424	0.000	0.000	0.000	0.000
408	A	411	ALA	0	-0.018	0.014	29.248	0.383	0.383	0.000	0.000	0.000	0.000
409	A	412	GLU	-1	-0.848	-0.914	28.612	-9.580	-9.580	0.000	0.000	0.000	0.000
410	A	413	LEU	0	-0.032	-0.007	30.720	0.322	0.322	0.000	0.000	0.000	0.000
411	A	414	THR	0	-0.085	-0.080	33.919	0.292	0.292	0.000	0.000	0.000	0.000
412	A	415	LYS	1	0.922	0.987	33.208	8.587	8.587	0.000	0.000	0.000	0.000
413	A	416	LYS	1	0.921	0.965	35.595	8.191	8.191	0.000	0.000	0.000	0.000
414	A	417	GLU	-1	-0.857	-0.945	38.496	-6.854	-6.854	0.000	0.000	0.000	0.000
415	A	418	GLY	0	-0.065	-0.028	42.244	0.072	0.072	0.000	0.000	0.000	0.000
416	A	419	VAL	0	0.006	0.017	37.287	0.104	0.104	0.000	0.000	0.000	0.000
417	A	420	GLY	0	0.014	0.013	39.149	-0.099	-0.099	0.000	0.000	0.000	0.000
418	A	421	ARG	1	0.801	0.841	32.299	8.907	8.907	0.000	0.000	0.000	0.000
419	A	422	LYS	1	1.014	1.004	36.788	7.257	7.257	0.000	0.000	0.000	0.000
420	A	423	THR	0	-0.028	-0.010	38.895	0.004	0.004	0.000	0.000	0.000	0.000
421	A	424	ALA	0	0.042	0.026	34.258	-0.030	-0.030	0.000	0.000	0.000	0.000
422	A	425	GLU	-1	-0.893	-0.959	33.980	-8.431	-8.431	0.000	0.000	0.000	0.000
423	A	426	ARG	1	0.846	0.909	34.878	7.125	7.125	0.000	0.000	0.000	0.000
424	A	427	LEU	0	-0.003	-0.004	35.776	0.008	0.008	0.000	0.000	0.000	0.000
425	A	428	LEU	0	-0.010	0.003	29.774	-0.034	-0.034	0.000	0.000	0.000	0.000
426	A	429	ARG	1	0.766	0.842	31.298	9.277	9.277	0.000	0.000	0.000	0.000
427	A	430	ALA	0	-0.036	-0.001	34.280	0.050	0.050	0.000	0.000	0.000	0.000
428	A	431	PHE	0	-0.032	-0.049	34.105	0.172	0.172	0.000	0.000	0.000	0.000
429	A	432	GLY	0	0.125	0.095	30.122	-0.126	-0.126	0.000	0.000	0.000	0.000
430	A	433	ASN	0	-0.010	-0.017	26.808	-0.105	-0.105	0.000	0.000	0.000	0.000
431	A	434	PRO	0	-0.007	-0.022	27.157	0.361	0.361	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.822	-0.889	25.679	-10.058	-10.058	0.000	0.000	0.000	0.000
433	A	436	ARG	1	0.881	0.974	28.997	9.214	9.214	0.000	0.000	0.000	0.000
434	A	437	VAL	0	-0.021	-0.017	31.314	0.385	0.385	0.000	0.000	0.000	0.000
435	A	438	LYS	1	0.779	0.859	28.783	10.163	10.163	0.000	0.000	0.000	0.000
436	A	439	GLN	0	-0.053	-0.024	31.577	0.012	0.012	0.000	0.000	0.000	0.000
437	A	440	LEU	0	0.007	0.003	33.773	0.269	0.269	0.000	0.000	0.000	0.000
438	A	441	ALA	0	-0.021	-0.015	36.711	0.262	0.262	0.000	0.000	0.000	0.000
439	A	442	ARG	1	0.909	0.953	30.879	9.243	9.243	0.000	0.000	0.000	0.000
440	A	443	GLU	-1	-0.846	-0.910	35.543	-8.230	-8.230	0.000	0.000	0.000	0.000
441	A	444	PHE	0	-0.006	-0.016	39.286	0.215	0.215	0.000	0.000	0.000	0.000
442	A	445	GLU	-1	-0.834	-0.915	39.589	-6.980	-6.980	0.000	0.000	0.000	0.000
443	A	446	ILE	0	-0.042	-0.020	42.108	-0.050	-0.050	0.000	0.000	0.000	0.000
444	A	447	GLU	-1	-0.960	-0.984	44.647	-6.286	-6.286	0.000	0.000	0.000	0.000
445	A	448	LYS	1	0.918	0.973	37.778	7.833	7.833	0.000	0.000	0.000	0.000
446	A	449	LEU	0	0.002	0.006	38.280	-0.086	-0.086	0.000	0.000	0.000	0.000
447	A	450	ALA	0	-0.036	-0.031	41.957	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	451	SER	0	-0.088	-0.034	43.166	0.090	0.090	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.002	0.009	39.509	-0.016	-0.016	0.000	0.000	0.000	0.000
450	A	453	GLU	-1	-0.881	-0.951	42.698	-6.402	-6.402	0.000	0.000	0.000	0.000
451	A	454	GLY	0	-0.026	-0.015	43.228	-0.170	-0.170	0.000	0.000	0.000	0.000
452	A	455	VAL	0	-0.019	0.007	41.505	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	456	GLY	0	0.024	0.014	44.483	0.130	0.130	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.758	-0.872	46.421	-6.242	-6.242	0.000	0.000	0.000	0.000
455	A	458	ARG	1	0.854	0.920	45.627	6.534	6.534	0.000	0.000	0.000	0.000
456	A	459	VAL	0	0.054	0.042	40.898	-0.049	-0.049	0.000	0.000	0.000	0.000
457	A	460	LEU	0	0.029	0.024	42.393	-0.120	-0.120	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.839	0.916	43.956	6.078	6.078	0.000	0.000	0.000	0.000
459	A	462	SER	0	-0.041	-0.021	41.448	-0.035	-0.035	0.000	0.000	0.000	0.000
460	A	463	LEU	0	-0.005	-0.003	37.007	-0.154	-0.154	0.000	0.000	0.000	0.000
461	A	464	VAL	0	0.015	0.016	39.207	-0.114	-0.114	0.000	0.000	0.000	0.000
462	A	465	PRO	0	0.022	0.026	39.380	0.203	0.203	0.000	0.000	0.000	0.000
463	A	466	GLY	0	0.010	-0.017	42.216	0.068	0.068	0.000	0.000	0.000	0.000
464	A	467	TYR	0	-0.004	-0.037	45.262	0.177	0.177	0.000	0.000	0.000	0.000
465	A	468	ALA	0	-0.005	-0.013	46.554	0.153	0.153	0.000	0.000	0.000	0.000
466	A	469	SER	0	-0.011	0.007	48.370	0.095	0.095	0.000	0.000	0.000	0.000
467	A	470	LEU	0	0.039	0.029	49.791	0.145	0.145	0.000	0.000	0.000	0.000
468	A	471	ILE	0	-0.013	0.004	50.576	0.126	0.126	0.000	0.000	0.000	0.000
469	A	472	SER	0	-0.128	-0.067	52.856	0.068	0.068	0.000	0.000	0.000	0.000
470	A	473	ILE	0	0.015	0.030	54.671	0.107	0.107	0.000	0.000	0.000	0.000
471	A	474	ARG	1	0.970	0.975	57.134	4.915	4.915	0.000	0.000	0.000	0.000
472	A	475	GLY	0	-0.010	-0.010	59.625	0.076	0.076	0.000	0.000	0.000	0.000
473	A	476	ILE	0	-0.044	-0.009	54.217	0.033	0.033	0.000	0.000	0.000	0.000
474	A	477	ASP	-1	-0.861	-0.926	55.607	-5.487	-5.487	0.000	0.000	0.000	0.000
475	A	478	ARG	1	0.909	0.938	49.084	6.091	6.091	0.000	0.000	0.000	0.000
476	A	479	GLU	-1	-0.807	-0.916	50.790	-5.900	-5.900	0.000	0.000	0.000	0.000
477	A	480	ARG	1	0.814	0.914	52.499	5.248	5.248	0.000	0.000	0.000	0.000
478	A	481	ALA	0	-0.003	-0.008	50.184	-0.042	-0.042	0.000	0.000	0.000	0.000
479	A	482	GLU	-1	-0.779	-0.879	46.371	-6.652	-6.652	0.000	0.000	0.000	0.000
480	A	483	ARG	1	0.912	0.964	48.025	5.584	5.584	0.000	0.000	0.000	0.000
481	A	484	LEU	0	-0.001	-0.001	50.336	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	485	LEU	0	-0.046	-0.017	45.416	-0.029	-0.029	0.000	0.000	0.000	0.000
483	A	486	LYS	1	0.845	0.898	43.319	6.810	6.810	0.000	0.000	0.000	0.000
484	A	487	LYS	1	0.776	0.914	46.382	5.555	5.555	0.000	0.000	0.000	0.000
485	A	488	TYR	0	-0.046	-0.052	48.753	0.012	0.012	0.000	0.000	0.000	0.000
486	A	489	GLY	0	0.037	0.032	44.301	-0.042	-0.042	0.000	0.000	0.000	0.000
487	A	490	GLY	0	0.025	0.001	44.180	-0.097	-0.097	0.000	0.000	0.000	0.000
488	A	491	TYR	0	0.004	-0.012	45.159	0.119	0.119	0.000	0.000	0.000	0.000
489	A	492	SER	0	0.005	-0.009	45.849	0.133	0.133	0.000	0.000	0.000	0.000
490	A	493	LYS	1	0.986	1.006	44.045	6.855	6.855	0.000	0.000	0.000	0.000
491	A	494	VAL	0	-0.006	0.006	49.041	0.119	0.119	0.000	0.000	0.000	0.000
492	A	495	ARG	1	0.828	0.922	51.101	5.763	5.763	0.000	0.000	0.000	0.000
493	A	496	GLU	-1	-0.890	-0.951	51.501	-5.532	-5.532	0.000	0.000	0.000	0.000
494	A	497	ALA	0	-0.009	0.029	53.389	0.088	0.088	0.000	0.000	0.000	0.000
495	A	498	GLY	0	0.014	0.003	54.860	0.089	0.089	0.000	0.000	0.000	0.000
496	A	499	VAL	0	-0.035	-0.033	58.510	-0.011	-0.011	0.000	0.000	0.000	0.000
497	A	500	GLU	-1	-0.870	-0.945	61.422	-4.795	-4.795	0.000	0.000	0.000	0.000
498	A	501	GLU	-1	-0.807	-0.900	55.744	-5.508	-5.508	0.000	0.000	0.000	0.000
499	A	502	LEU	0	0.009	0.014	55.150	-0.040	-0.040	0.000	0.000	0.000	0.000
500	A	503	ARG	1	0.771	0.860	58.808	4.711	4.711	0.000	0.000	0.000	0.000
501	A	504	GLU	-1	-0.932	-0.964	60.693	-4.831	-4.831	0.000	0.000	0.000	0.000
502	A	505	ASP	-1	-0.802	-0.866	55.792	-5.568	-5.568	0.000	0.000	0.000	0.000
503	A	506	GLY	0	-0.047	-0.035	58.506	-0.041	-0.041	0.000	0.000	0.000	0.000
504	A	507	LEU	0	-0.049	-0.013	56.609	0.008	0.008	0.000	0.000	0.000	0.000
505	A	508	THR	0	-0.001	-0.022	61.003	0.089	0.089	0.000	0.000	0.000	0.000
506	A	509	ASP	-1	-0.763	-0.873	63.045	-4.710	-4.710	0.000	0.000	0.000	0.000
507	A	510	ALA	0	-0.067	-0.033	64.365	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	511	GLN	0	0.045	0.025	59.762	-0.013	-0.013	0.000	0.000	0.000	0.000
509	A	512	ILE	0	0.028	0.024	59.455	-0.080	-0.080	0.000	0.000	0.000	0.000
510	A	513	ARG	1	0.868	0.935	59.871	4.578	4.578	0.000	0.000	0.000	0.000
511	A	514	GLU	-1	-0.930	-0.967	58.677	-5.173	-5.173	0.000	0.000	0.000	0.000
512	A	515	LEU	0	-0.014	0.001	53.463	-0.061	-0.061	0.000	0.000	0.000	0.000
513	A	516	LYS	1	0.837	0.893	55.504	5.287	5.287	0.000	0.000	0.000	0.000
514	A	517	GLY	0	-0.035	-0.001	57.540	-0.040	-0.040	0.000	0.000	0.000	0.000
515	A	518	LEU	0	-0.045	-0.021	58.948	0.070	0.070	0.000	0.000	0.000	0.000
516	A	519	LYS	0	0.000	-0.005	62.327	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)