FMO DATABASE

FMODB ID: QL89Y

Calculation Name: 1OJ7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 5,6-dihydroxy-nadp | boric acid | zinc ion | chloride ion

Ligand 3-letter code: NZQ | BO3 | ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OJ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q46856

Base Structure: X-ray

Registration Date: 2025-10-05

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	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6516937.468469
FMO2-HF: Nuclear repulsion	6369749.953195
FMO2-HF: Total energy	-147187.515274
FMO2-MP2: Total energy	-147622.448185

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:-2:LYS)

Summations of interaction energy for fragment #1(A:-2: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.
-332.19	-318.307	19.813	-14.227	-19.471	-0.173

Interaction energy analysis for fragmet #1(A:-2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.685 / q_NPA : 1.846

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	0	GLY	0	0.043	0.015	3.557	-8.847	-7.411	0.006	-0.673	-0.770	0.000
210	A	207	PRO	0	0.004	-0.001	2.182	-8.312	-7.058	1.321	-0.804	-1.771	-0.005
211	A	208	VAL	0	0.029	0.014	2.417	-23.227	-18.560	3.080	-3.614	-4.133	-0.041
212	A	209	ASP	-1	-0.906	-0.944	2.096	-137.716	-136.372	9.944	-4.935	-6.353	-0.040
213	A	210	ALA	0	0.035	0.031	2.870	17.120	15.845	0.116	1.593	-0.434	-0.002
214	A	211	LYS	1	0.848	0.897	4.296	90.162	90.347	-0.001	-0.005	-0.179	0.000
217	A	214	ASP	-1	-0.797	-0.906	2.083	-142.135	-138.838	3.335	-3.572	-3.061	-0.053
305	A	302	ALA	0	-0.010	-0.020	4.720	-0.966	-0.900	-0.001	-0.004	-0.060	0.000
306	A	303	LYS	1	0.770	0.890	3.253	84.963	85.522	0.032	-0.110	-0.481	-0.001
309	A	306	GLN	0	-0.117	-0.072	2.241	-28.858	-26.508	1.981	-2.103	-2.229	-0.031
4	A	1	LEU	0	0.000	-0.002	6.339	-1.017	-1.017	0.000	0.000	0.000	0.000
5	A	2	ASN	0	-0.049	-0.010	8.606	2.715	2.715	0.000	0.000	0.000	0.000
6	A	3	ASN	0	0.001	-0.012	11.756	-1.131	-1.131	0.000	0.000	0.000	0.000
7	A	4	PHE	0	0.009	0.002	13.203	0.533	0.533	0.000	0.000	0.000	0.000
8	A	5	ASN	0	-0.033	-0.020	16.901	0.811	0.811	0.000	0.000	0.000	0.000
9	A	6	LEU	0	0.013	0.007	16.799	-0.513	-0.513	0.000	0.000	0.000	0.000
10	A	7	HIS	0	0.016	0.004	20.317	0.093	0.093	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.016	0.010	20.666	-0.328	-0.328	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.025	-0.012	23.932	0.236	0.236	0.000	0.000	0.000	0.000
13	A	10	THR	0	-0.051	-0.020	26.963	0.353	0.353	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.941	0.977	27.876	17.445	17.445	0.000	0.000	0.000	0.000
15	A	12	ILE	0	0.003	-0.002	25.912	0.377	0.377	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.027	-0.005	29.370	0.234	0.234	0.000	0.000	0.000	0.000
17	A	14	PHE	0	0.021	0.000	27.107	0.122	0.122	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.025	0.009	31.004	0.231	0.231	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.940	0.956	32.932	15.500	15.500	0.000	0.000	0.000	0.000
20	A	17	GLY	0	-0.016	-0.006	36.428	0.210	0.210	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.004	0.007	34.721	0.301	0.301	0.000	0.000	0.000	0.000
22	A	19	ILE	0	-0.015	-0.014	36.683	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.004	-0.003	39.069	0.234	0.234	0.000	0.000	0.000	0.000
24	A	21	GLY	0	0.032	0.024	38.342	0.243	0.243	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.012	-0.016	38.185	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.818	0.883	39.563	12.759	12.759	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.932	-0.960	39.474	-15.196	-15.196	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.078	-0.038	36.191	-0.449	-0.449	0.000	0.000	0.000	0.000
29	A	26	ILE	0	-0.054	-0.016	39.122	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	27	PRO	0	0.012	0.011	41.375	0.214	0.214	0.000	0.000	0.000	0.000
31	A	28	HIS	0	0.019	-0.001	44.457	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.944	-0.974	47.799	-12.748	-12.748	0.000	0.000	0.000	0.000
33	A	30	ALA	0	-0.036	-0.013	44.838	0.062	0.062	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.826	0.922	46.825	12.260	12.260	0.000	0.000	0.000	0.000
35	A	32	VAL	0	0.022	-0.001	42.695	-0.361	-0.361	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.032	-0.010	43.282	0.279	0.279	0.000	0.000	0.000	0.000
37	A	34	ILE	0	0.001	-0.005	41.806	-0.452	-0.452	0.000	0.000	0.000	0.000
38	A	35	THR	0	0.000	-0.022	38.256	0.333	0.333	0.000	0.000	0.000	0.000
39	A	36	TYR	0	-0.029	-0.026	39.516	-0.266	-0.266	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.087	0.043	39.309	0.075	0.075	0.000	0.000	0.000	0.000
41	A	38	GLY	0	-0.025	-0.023	40.166	0.374	0.374	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.019	0.013	42.575	0.260	0.260	0.000	0.000	0.000	0.000
43	A	40	SER	0	-0.017	-0.014	38.878	0.275	0.275	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.052	0.033	39.454	0.156	0.156	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.938	0.985	42.012	13.008	13.008	0.000	0.000	0.000	0.000
46	A	43	LYS	1	0.914	0.956	44.259	13.135	13.135	0.000	0.000	0.000	0.000
47	A	44	THR	0	-0.001	-0.018	40.685	0.061	0.061	0.000	0.000	0.000	0.000
48	A	45	GLY	0	0.058	0.049	43.754	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.031	-0.009	38.752	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.024	-0.024	42.190	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.858	-0.935	43.911	-12.696	-12.696	0.000	0.000	0.000	0.000
52	A	49	GLN	0	0.003	0.006	42.242	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	50	VAL	0	-0.002	0.008	40.720	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	51	LEU	0	0.000	-0.007	43.540	0.092	0.092	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.928	-0.939	47.036	-12.245	-12.245	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.043	0.028	43.644	0.149	0.149	0.000	0.000	0.000	0.000
57	A	54	LEU	0	0.004	0.001	43.047	0.025	0.025	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.870	0.918	46.941	12.287	12.287	0.000	0.000	0.000	0.000
59	A	56	GLY	0	-0.017	-0.013	50.724	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	57	MET	0	-0.018	0.017	45.278	0.040	0.040	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.849	-0.907	50.258	-11.962	-11.962	0.000	0.000	0.000	0.000
62	A	59	VAL	0	-0.002	0.004	46.968	-0.318	-0.318	0.000	0.000	0.000	0.000
63	A	60	LEU	0	-0.003	-0.001	47.638	0.270	0.270	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.851	-0.923	46.050	-13.129	-13.129	0.000	0.000	0.000	0.000
65	A	62	PHE	0	-0.019	-0.017	42.750	0.180	0.180	0.000	0.000	0.000	0.000
66	A	63	GLY	0	0.023	0.010	43.333	-0.351	-0.351	0.000	0.000	0.000	0.000
67	A	64	GLY	0	-0.027	-0.021	43.227	0.138	0.138	0.000	0.000	0.000	0.000
68	A	65	ILE	0	-0.019	-0.004	37.265	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.787	-0.881	38.110	-15.617	-15.617	0.000	0.000	0.000	0.000
70	A	67	PRO	0	0.005	-0.022	34.560	-0.382	-0.382	0.000	0.000	0.000	0.000
71	A	68	ASN	0	0.016	0.023	31.934	-0.429	-0.429	0.000	0.000	0.000	0.000
72	A	69	PRO	0	0.016	0.032	33.293	0.483	0.483	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.001	-0.012	36.312	-0.308	-0.308	0.000	0.000	0.000	0.000
74	A	71	TYR	0	-0.020	-0.043	38.849	0.285	0.285	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.754	-0.873	40.118	-14.861	-14.861	0.000	0.000	0.000	0.000
76	A	73	THR	0	-0.025	-0.014	41.198	0.490	0.490	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.001	0.001	36.981	0.270	0.270	0.000	0.000	0.000	0.000
78	A	75	MET	0	0.023	0.011	41.601	0.026	0.026	0.000	0.000	0.000	0.000
79	A	76	ASN	0	-0.081	-0.033	44.166	0.521	0.521	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.030	0.018	42.809	0.246	0.246	0.000	0.000	0.000	0.000
81	A	78	VAL	0	0.002	0.000	41.668	0.085	0.085	0.000	0.000	0.000	0.000
82	A	79	LYS	1	0.919	0.971	44.328	12.085	12.085	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.018	0.012	47.263	0.126	0.126	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.042	-0.002	43.230	0.181	0.181	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.890	0.962	44.493	14.005	14.005	0.000	0.000	0.000	0.000
86	A	83	GLU	-1	-0.913	-0.943	48.668	-11.698	-11.698	0.000	0.000	0.000	0.000
87	A	84	GLN	0	-0.054	-0.045	49.966	0.286	0.286	0.000	0.000	0.000	0.000
88	A	85	LYS	1	0.869	0.943	48.875	11.891	11.891	0.000	0.000	0.000	0.000
89	A	86	VAL	0	-0.010	0.002	43.659	0.056	0.056	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.022	-0.014	44.124	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	88	PHE	0	0.034	0.010	37.215	-0.311	-0.311	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.008	0.006	38.480	0.303	0.303	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.002	-0.005	37.403	-0.366	-0.366	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.026	0.030	34.804	0.280	0.280	0.000	0.000	0.000	0.000
95	A	92	VAL	0	-0.001	-0.008	36.009	-0.314	-0.314	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.028	-0.008	35.674	0.390	0.390	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.053	0.030	32.003	-0.420	-0.420	0.000	0.000	0.000	0.000
98	A	95	GLY	0	0.082	0.037	29.309	0.286	0.286	0.000	0.000	0.000	0.000
99	A	96	SER	0	-0.010	-0.007	30.211	0.112	0.112	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.017	0.019	32.870	0.294	0.294	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.022	0.038	29.869	0.338	0.338	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.765	-0.856	29.023	-20.853	-20.853	0.000	0.000	0.000	0.000
103	A	100	GLY	0	0.030	-0.004	31.787	0.195	0.195	0.000	0.000	0.000	0.000
104	A	101	THR	0	-0.019	-0.019	35.197	0.564	0.564	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.832	0.923	27.346	21.875	21.875	0.000	0.000	0.000	0.000
106	A	103	PHE	0	-0.022	-0.014	33.808	0.152	0.152	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.016	-0.008	35.665	0.305	0.305	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.015	0.009	35.890	0.344	0.344	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.015	0.010	35.120	0.198	0.198	0.000	0.000	0.000	0.000
110	A	107	ALA	0	-0.002	-0.014	37.264	0.320	0.320	0.000	0.000	0.000	0.000
111	A	108	ALA	0	-0.017	-0.005	39.894	0.395	0.395	0.000	0.000	0.000	0.000
112	A	109	ASN	0	0.003	0.006	39.820	0.200	0.200	0.000	0.000	0.000	0.000
113	A	110	TYR	0	-0.020	-0.022	36.820	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	111	PRO	0	-0.020	-0.021	41.403	0.370	0.370	0.000	0.000	0.000	0.000
115	A	112	GLU	-1	-0.923	-0.962	44.521	-12.776	-12.776	0.000	0.000	0.000	0.000
116	A	113	ASN	0	-0.064	-0.028	47.521	0.218	0.218	0.000	0.000	0.000	0.000
117	A	114	ILE	0	-0.029	-0.009	41.542	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	115	ASP	-1	-0.781	-0.860	42.536	-14.977	-14.977	0.000	0.000	0.000	0.000
119	A	116	PRO	0	0.026	0.008	39.722	-0.392	-0.392	0.000	0.000	0.000	0.000
120	A	117	TRP	0	0.022	0.001	35.220	-0.474	-0.474	0.000	0.000	0.000	0.000
121	A	118	HIS	0	0.046	0.044	36.919	-0.552	-0.552	0.000	0.000	0.000	0.000
122	A	119	ILE	0	-0.016	0.009	33.437	-0.539	-0.539	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.020	-0.017	31.783	-0.677	-0.677	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.045	-0.013	32.398	-0.345	-0.345	0.000	0.000	0.000	0.000
125	A	122	THR	0	-0.048	-0.027	32.536	-0.543	-0.543	0.000	0.000	0.000	0.000
126	A	123	GLY	0	0.028	0.014	28.993	-0.629	-0.629	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.022	0.007	29.021	-0.571	-0.571	0.000	0.000	0.000	0.000
128	A	125	LYS	1	0.900	0.955	29.351	21.158	21.158	0.000	0.000	0.000	0.000
129	A	126	GLU	-1	-0.919	-0.967	31.156	-17.174	-17.174	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.048	-0.011	32.535	0.600	0.600	0.000	0.000	0.000	0.000
131	A	128	LYS	1	0.904	0.949	34.237	15.905	15.905	0.000	0.000	0.000	0.000
132	A	129	SER	0	-0.019	-0.020	36.765	0.049	0.049	0.000	0.000	0.000	0.000
133	A	130	ALA	0	-0.011	-0.010	35.512	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	131	ILE	0	-0.042	-0.001	37.521	0.090	0.090	0.000	0.000	0.000	0.000
135	A	132	PRO	0	0.005	0.015	36.432	-0.392	-0.392	0.000	0.000	0.000	0.000
136	A	133	MET	0	0.026	0.010	33.011	0.327	0.327	0.000	0.000	0.000	0.000
137	A	134	GLY	0	0.036	0.027	34.124	-0.482	-0.482	0.000	0.000	0.000	0.000
138	A	135	CYS	0	-0.103	-0.033	31.631	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	136	VAL	0	0.036	0.013	34.380	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	137	LEU	0	0.000	0.008	27.800	0.219	0.219	0.000	0.000	0.000	0.000
141	A	138	THR	0	-0.001	-0.017	32.406	0.090	0.090	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.049	-0.021	29.212	0.154	0.154	0.000	0.000	0.000	0.000
143	A	140	PRO	0	-0.010	0.019	25.994	-0.199	-0.199	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.029	-0.007	24.647	0.036	0.036	0.000	0.000	0.000	0.000
145	A	142	THR	0	0.000	-0.001	23.091	-0.630	-0.630	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.075	0.060	22.288	-0.677	-0.677	0.000	0.000	0.000	0.000
147	A	144	SER	0	-0.079	-0.062	23.303	0.203	0.203	0.000	0.000	0.000	0.000
148	A	145	GLU	-1	-0.796	-0.916	25.192	-22.534	-22.534	0.000	0.000	0.000	0.000
149	A	146	SER	0	-0.035	-0.026	23.901	0.189	0.189	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.010	0.015	22.359	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	148	ALA	0	0.079	0.021	24.381	0.921	0.921	0.000	0.000	0.000	0.000
152	A	149	GLY	0	0.022	0.023	25.190	0.418	0.418	0.000	0.000	0.000	0.000
153	A	150	ALA	0	-0.017	-0.004	26.134	0.465	0.465	0.000	0.000	0.000	0.000
154	A	151	VAL	0	-0.066	-0.041	26.499	-0.182	-0.182	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.036	-0.005	29.536	0.469	0.469	0.000	0.000	0.000	0.000
156	A	153	SER	0	0.001	-0.013	33.205	-0.420	-0.420	0.000	0.000	0.000	0.000
157	A	154	ARG	1	0.861	0.927	35.561	16.158	16.158	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.845	0.909	37.368	15.980	15.980	0.000	0.000	0.000	0.000
159	A	156	THR	0	-0.059	-0.052	40.735	0.097	0.097	0.000	0.000	0.000	0.000
160	A	157	THR	0	-0.051	-0.043	39.444	0.283	0.283	0.000	0.000	0.000	0.000
161	A	158	GLY	0	0.027	0.031	38.643	-0.174	-0.174	0.000	0.000	0.000	0.000
162	A	159	ASP	-1	-0.764	-0.819	35.354	-17.341	-17.341	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.849	0.922	28.990	20.545	20.545	0.000	0.000	0.000	0.000
164	A	161	GLN	0	0.019	0.010	30.079	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	162	ALA	0	-0.014	-0.013	26.609	0.158	0.158	0.000	0.000	0.000	0.000
166	A	163	PHE	0	-0.029	-0.019	28.596	0.234	0.234	0.000	0.000	0.000	0.000
167	A	164	HIS	0	0.045	0.013	22.761	-0.282	-0.282	0.000	0.000	0.000	0.000
168	A	165	SER	0	0.002	-0.007	27.319	0.503	0.503	0.000	0.000	0.000	0.000
169	A	166	ALA	0	0.026	0.011	27.724	0.014	0.014	0.000	0.000	0.000	0.000
170	A	167	HIS	0	-0.017	-0.003	28.826	0.242	0.242	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.012	-0.005	29.812	0.562	0.562	0.000	0.000	0.000	0.000
172	A	169	GLN	0	-0.036	-0.029	24.981	-0.722	-0.722	0.000	0.000	0.000	0.000
173	A	170	PRO	0	-0.045	-0.005	28.194	0.612	0.612	0.000	0.000	0.000	0.000
174	A	171	VAL	0	0.043	0.034	30.199	-0.528	-0.528	0.000	0.000	0.000	0.000
175	A	172	PHE	0	-0.009	-0.013	31.696	-0.231	-0.231	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.022	-0.003	29.450	0.068	0.068	0.000	0.000	0.000	0.000
177	A	174	VAL	0	-0.023	-0.001	31.477	-0.186	-0.186	0.000	0.000	0.000	0.000
178	A	175	LEU	0	-0.002	-0.015	26.826	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.734	-0.860	31.264	-16.697	-16.697	0.000	0.000	0.000	0.000
180	A	177	PRO	0	0.057	0.011	30.285	0.114	0.114	0.000	0.000	0.000	0.000
181	A	178	VAL	0	-0.024	0.003	32.432	0.111	0.111	0.000	0.000	0.000	0.000
182	A	179	TYR	0	-0.070	-0.054	35.116	0.237	0.237	0.000	0.000	0.000	0.000
183	A	180	THR	0	-0.035	-0.030	30.621	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	181	TYR	0	0.018	0.012	33.781	-0.286	-0.286	0.000	0.000	0.000	0.000
185	A	182	THR	0	-0.004	-0.006	35.982	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.049	-0.007	31.633	0.225	0.225	0.000	0.000	0.000	0.000
187	A	184	PRO	0	0.010	-0.001	35.585	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	185	PRO	0	0.082	0.040	33.369	-0.443	-0.443	0.000	0.000	0.000	0.000
189	A	186	ARG	1	0.869	0.898	31.831	16.626	16.626	0.000	0.000	0.000	0.000
190	A	187	GLN	0	-0.001	-0.005	31.079	-0.930	-0.930	0.000	0.000	0.000	0.000
191	A	188	VAL	0	-0.015	0.007	28.997	-0.572	-0.572	0.000	0.000	0.000	0.000
192	A	189	ALA	0	0.038	0.027	27.530	-0.823	-0.823	0.000	0.000	0.000	0.000
193	A	190	ASN	0	-0.036	-0.061	26.210	-1.190	-1.190	0.000	0.000	0.000	0.000
194	A	191	GLY	0	-0.010	-0.002	25.555	-0.805	-0.805	0.000	0.000	0.000	0.000
195	A	192	VAL	0	-0.009	0.004	22.469	-0.981	-0.981	0.000	0.000	0.000	0.000
196	A	193	VAL	0	0.029	0.014	21.540	-1.359	-1.359	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.756	-0.896	21.009	-26.367	-26.367	0.000	0.000	0.000	0.000
198	A	195	ALA	0	0.027	0.030	19.997	-1.304	-1.304	0.000	0.000	0.000	0.000
199	A	196	PHE	0	0.034	0.018	16.386	-2.013	-2.013	0.000	0.000	0.000	0.000
200	A	197	VAL	0	0.017	-0.002	16.133	-2.316	-2.316	0.000	0.000	0.000	0.000
201	A	198	HIS	0	-0.013	-0.022	16.323	-2.620	-2.620	0.000	0.000	0.000	0.000
202	A	199	THR	0	-0.023	0.001	12.385	-2.118	-2.118	0.000	0.000	0.000	0.000
203	A	200	VAL	0	-0.011	-0.008	11.805	-3.811	-3.811	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.756	-0.851	12.049	-35.200	-35.200	0.000	0.000	0.000	0.000
205	A	202	GLN	0	-0.064	-0.054	11.653	-1.088	-1.088	0.000	0.000	0.000	0.000
206	A	203	TYR	0	-0.010	-0.009	5.610	-5.169	-5.169	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.028	-0.018	7.225	-9.109	-9.109	0.000	0.000	0.000	0.000
208	A	205	THR	0	-0.006	-0.007	7.452	4.662	4.662	0.000	0.000	0.000	0.000
209	A	206	LYS	1	0.920	0.949	6.970	45.771	45.771	0.000	0.000	0.000	0.000
215	A	212	ILE	0	0.004	0.013	5.694	2.887	2.887	0.000	0.000	0.000	0.000
216	A	213	HIS	0	0.029	0.007	7.169	-0.577	-0.577	0.000	0.000	0.000	0.000
218	A	215	ARG	1	0.890	0.948	5.820	58.867	58.867	0.000	0.000	0.000	0.000
219	A	216	PHE	0	0.003	-0.001	8.837	3.961	3.961	0.000	0.000	0.000	0.000
220	A	217	ALA	0	0.045	0.027	8.714	3.200	3.200	0.000	0.000	0.000	0.000
221	A	218	GLU	-1	-0.724	-0.838	6.518	-66.107	-66.107	0.000	0.000	0.000	0.000
222	A	219	GLY	0	0.039	0.024	10.738	2.802	2.802	0.000	0.000	0.000	0.000
223	A	220	ILE	0	-0.013	0.007	13.724	2.592	2.592	0.000	0.000	0.000	0.000
224	A	221	LEU	0	-0.022	-0.015	11.380	1.822	1.822	0.000	0.000	0.000	0.000
225	A	222	LEU	0	0.013	0.015	13.877	1.597	1.597	0.000	0.000	0.000	0.000
226	A	223	THR	0	0.023	0.001	16.652	2.122	2.122	0.000	0.000	0.000	0.000
227	A	224	LEU	0	-0.054	-0.029	17.739	1.730	1.730	0.000	0.000	0.000	0.000
228	A	225	ILE	0	-0.011	-0.006	16.970	1.374	1.374	0.000	0.000	0.000	0.000
229	A	226	GLU	-1	-0.964	-0.977	19.448	-26.760	-26.760	0.000	0.000	0.000	0.000
230	A	227	ASP	-1	-0.786	-0.901	22.725	-21.399	-21.399	0.000	0.000	0.000	0.000
231	A	228	GLY	0	0.008	0.001	23.583	0.909	0.909	0.000	0.000	0.000	0.000
232	A	229	PRO	0	-0.002	-0.015	24.089	1.059	1.059	0.000	0.000	0.000	0.000
233	A	230	LYS	1	0.862	0.937	26.018	22.800	22.800	0.000	0.000	0.000	0.000
234	A	231	ALA	0	0.012	0.006	28.299	0.822	0.822	0.000	0.000	0.000	0.000
235	A	232	LEU	0	-0.047	-0.015	29.163	0.635	0.635	0.000	0.000	0.000	0.000
236	A	233	LYS	1	0.878	0.944	30.307	19.654	19.654	0.000	0.000	0.000	0.000
237	A	234	GLU	-1	-0.886	-0.932	32.213	-17.605	-17.605	0.000	0.000	0.000	0.000
238	A	235	PRO	0	-0.004	0.009	33.499	-0.316	-0.316	0.000	0.000	0.000	0.000
239	A	236	GLU	-1	-0.879	-0.963	34.632	-15.133	-15.133	0.000	0.000	0.000	0.000
240	A	237	ASN	0	-0.059	-0.031	32.148	0.053	0.053	0.000	0.000	0.000	0.000
241	A	238	TYR	0	0.031	0.012	32.206	-0.415	-0.415	0.000	0.000	0.000	0.000
242	A	239	ASP	-1	-0.858	-0.932	29.279	-19.083	-19.083	0.000	0.000	0.000	0.000
243	A	240	VAL	0	0.002	0.012	27.653	-0.729	-0.729	0.000	0.000	0.000	0.000
244	A	241	ARG	1	0.772	0.884	27.422	17.881	17.881	0.000	0.000	0.000	0.000
245	A	242	ALA	0	0.005	-0.003	28.212	-0.411	-0.411	0.000	0.000	0.000	0.000
246	A	243	ASN	0	-0.031	-0.022	23.651	-0.851	-0.851	0.000	0.000	0.000	0.000
247	A	244	VAL	0	0.007	0.001	23.211	-0.989	-0.989	0.000	0.000	0.000	0.000
248	A	245	MET	0	-0.083	-0.026	24.081	-0.459	-0.459	0.000	0.000	0.000	0.000
249	A	246	TRP	0	0.021	-0.001	22.124	-0.370	-0.370	0.000	0.000	0.000	0.000
250	A	247	ALA	0	0.023	0.012	19.689	-0.994	-0.994	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.009	-0.001	19.471	-1.247	-1.247	0.000	0.000	0.000	0.000
252	A	249	THR	0	-0.065	-0.047	21.207	-0.326	-0.326	0.000	0.000	0.000	0.000
253	A	250	GLN	0	-0.042	-0.021	17.335	-1.474	-1.474	0.000	0.000	0.000	0.000
254	A	251	ALA	0	-0.012	0.019	16.311	-1.770	-1.770	0.000	0.000	0.000	0.000
255	A	252	LEU	0	-0.042	-0.017	16.679	-1.538	-1.538	0.000	0.000	0.000	0.000
256	A	253	ASN	0	0.065	0.031	18.288	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	254	GLY	0	0.011	0.007	17.216	0.617	0.617	0.000	0.000	0.000	0.000
258	A	255	LEU	0	-0.026	-0.009	14.623	-1.997	-1.997	0.000	0.000	0.000	0.000
259	A	256	ILE	0	0.012	-0.004	11.320	-2.501	-2.501	0.000	0.000	0.000	0.000
260	A	257	GLY	0	0.067	0.038	10.733	-4.218	-4.218	0.000	0.000	0.000	0.000
261	A	258	ALA	0	-0.033	-0.011	12.914	-0.447	-0.447	0.000	0.000	0.000	0.000
262	A	259	GLY	0	0.045	0.025	12.099	-2.295	-2.295	0.000	0.000	0.000	0.000
263	A	260	VAL	0	-0.018	0.000	7.388	-3.931	-3.931	0.000	0.000	0.000	0.000
264	A	261	PRO	0	-0.029	-0.010	8.166	4.505	4.505	0.000	0.000	0.000	0.000
265	A	262	GLN	0	0.004	0.022	10.524	-0.871	-0.871	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.788	-0.888	13.221	-36.076	-36.076	0.000	0.000	0.000	0.000
267	A	264	TRP	0	-0.042	-0.043	15.045	2.185	2.185	0.000	0.000	0.000	0.000
268	A	265	ALA	0	0.030	0.021	18.063	2.038	2.038	0.000	0.000	0.000	0.000
269	A	266	THR	0	-0.017	-0.002	18.102	1.689	1.689	0.000	0.000	0.000	0.000
270	A	267	HIS	1	0.741	0.839	19.570	29.736	29.736	0.000	0.000	0.000	0.000
271	A	268	MET	0	-0.059	-0.019	22.328	1.669	1.669	0.000	0.000	0.000	0.000
272	A	269	LEU	0	0.017	0.009	22.604	1.133	1.133	0.000	0.000	0.000	0.000
273	A	270	GLY	0	0.039	0.029	24.916	0.990	0.990	0.000	0.000	0.000	0.000
274	A	271	HIS	0	0.042	-0.002	25.268	1.387	1.387	0.000	0.000	0.000	0.000
275	A	272	GLU	-1	-0.737	-0.864	28.676	-19.179	-19.179	0.000	0.000	0.000	0.000
276	A	273	LEU	0	-0.013	-0.002	28.150	0.772	0.772	0.000	0.000	0.000	0.000
277	A	274	THR	0	-0.072	-0.040	30.815	0.341	0.341	0.000	0.000	0.000	0.000
278	A	275	ALA	0	-0.067	-0.037	32.558	0.607	0.607	0.000	0.000	0.000	0.000
279	A	276	MET	0	-0.072	-0.023	34.635	0.574	0.574	0.000	0.000	0.000	0.000
280	A	277	HIS	0	0.007	-0.016	34.412	0.708	0.708	0.000	0.000	0.000	0.000
281	A	278	GLY	0	-0.018	0.004	36.020	0.204	0.204	0.000	0.000	0.000	0.000
282	A	279	LEU	0	-0.003	0.009	31.789	0.059	0.059	0.000	0.000	0.000	0.000
283	A	280	ASP	-1	-0.755	-0.835	31.017	-18.198	-18.198	0.000	0.000	0.000	0.000
284	A	281	HIS	0	-0.009	-0.013	24.201	-0.599	-0.599	0.000	0.000	0.000	0.000
285	A	282	ALA	0	0.034	0.020	25.198	-0.481	-0.481	0.000	0.000	0.000	0.000
286	A	283	GLN	0	0.058	0.034	25.660	-0.356	-0.356	0.000	0.000	0.000	0.000
287	A	284	THR	0	-0.056	-0.020	27.113	-0.512	-0.512	0.000	0.000	0.000	0.000
288	A	285	LEU	0	-0.016	-0.004	21.820	-0.608	-0.608	0.000	0.000	0.000	0.000
289	A	286	ALA	0	0.005	0.004	22.727	-1.044	-1.044	0.000	0.000	0.000	0.000
290	A	287	ILE	0	-0.043	-0.008	24.377	-0.283	-0.283	0.000	0.000	0.000	0.000
291	A	288	VAL	0	-0.003	0.004	21.848	-0.349	-0.349	0.000	0.000	0.000	0.000
292	A	289	LEU	0	0.013	0.013	16.353	-0.599	-0.599	0.000	0.000	0.000	0.000
293	A	290	PRO	0	-0.018	-0.014	19.253	-1.362	-1.362	0.000	0.000	0.000	0.000
294	A	291	ALA	0	0.001	0.010	20.928	-0.186	-0.186	0.000	0.000	0.000	0.000
295	A	292	LEU	0	-0.010	-0.008	16.813	-0.446	-0.446	0.000	0.000	0.000	0.000
296	A	293	TRP	0	0.013	-0.030	13.967	-1.517	-1.517	0.000	0.000	0.000	0.000
297	A	294	ASN	0	0.021	0.031	16.754	-1.599	-1.599	0.000	0.000	0.000	0.000
298	A	295	GLU	-1	-0.822	-0.889	19.165	-27.564	-27.564	0.000	0.000	0.000	0.000
299	A	296	LYS	1	0.799	0.885	15.159	34.077	34.077	0.000	0.000	0.000	0.000
300	A	297	ARG	1	0.835	0.890	14.100	27.915	27.915	0.000	0.000	0.000	0.000
301	A	298	ASP	-1	-0.885	-0.954	12.961	-41.510	-41.510	0.000	0.000	0.000	0.000
302	A	299	THR	0	-0.089	-0.050	11.265	-3.174	-3.174	0.000	0.000	0.000	0.000
303	A	300	LYS	1	0.786	0.870	9.443	40.114	40.114	0.000	0.000	0.000	0.000
304	A	301	ARG	1	0.930	0.998	8.677	49.255	49.255	0.000	0.000	0.000	0.000
307	A	304	LEU	0	0.051	0.037	6.514	2.814	2.814	0.000	0.000	0.000	0.000
308	A	305	LEU	0	-0.024	0.005	8.405	2.199	2.199	0.000	0.000	0.000	0.000
310	A	307	TYR	0	0.014	-0.024	6.541	3.333	3.333	0.000	0.000	0.000	0.000
311	A	308	ALA	0	0.024	0.011	9.410	3.139	3.139	0.000	0.000	0.000	0.000
312	A	309	GLU	-1	-0.952	-0.964	9.319	-47.330	-47.330	0.000	0.000	0.000	0.000
313	A	310	ARG	1	0.776	0.854	5.096	73.396	73.396	0.000	0.000	0.000	0.000
314	A	311	VAL	0	-0.034	-0.016	10.394	1.533	1.533	0.000	0.000	0.000	0.000
315	A	312	TRP	0	-0.008	-0.014	13.066	3.640	3.640	0.000	0.000	0.000	0.000
316	A	313	ASN	0	-0.047	-0.005	14.098	0.953	0.953	0.000	0.000	0.000	0.000
317	A	314	ILE	0	-0.028	-0.012	14.271	1.524	1.524	0.000	0.000	0.000	0.000
318	A	315	THR	0	-0.041	-0.054	13.386	-2.598	-2.598	0.000	0.000	0.000	0.000
319	A	316	GLU	-1	-0.916	-0.933	14.895	-31.888	-31.888	0.000	0.000	0.000	0.000
320	A	317	GLY	0	0.035	0.019	17.872	-0.105	-0.105	0.000	0.000	0.000	0.000
321	A	318	SER	0	-0.072	-0.062	17.306	-2.282	-2.282	0.000	0.000	0.000	0.000
322	A	319	ASP	-1	-0.873	-0.964	12.257	-47.216	-47.216	0.000	0.000	0.000	0.000
323	A	320	ASP	-1	-0.886	-0.930	15.047	-31.383	-31.383	0.000	0.000	0.000	0.000
324	A	321	GLU	-1	-0.788	-0.873	17.851	-28.257	-28.257	0.000	0.000	0.000	0.000
325	A	322	ARG	1	0.878	0.951	10.878	43.884	43.884	0.000	0.000	0.000	0.000
326	A	323	ILE	0	-0.007	-0.006	12.475	-1.258	-1.258	0.000	0.000	0.000	0.000
327	A	324	ASP	-1	-0.821	-0.890	15.388	-28.557	-28.557	0.000	0.000	0.000	0.000
328	A	325	ALA	0	-0.014	-0.006	17.871	0.955	0.955	0.000	0.000	0.000	0.000
329	A	326	ALA	0	0.041	0.020	14.407	0.603	0.603	0.000	0.000	0.000	0.000
330	A	327	ILE	0	-0.025	0.006	16.400	0.596	0.596	0.000	0.000	0.000	0.000
331	A	328	ALA	0	-0.024	-0.010	18.505	1.192	1.192	0.000	0.000	0.000	0.000
332	A	329	ALA	0	0.001	0.005	18.425	1.158	1.158	0.000	0.000	0.000	0.000
333	A	330	THR	0	-0.007	-0.008	17.165	0.152	0.152	0.000	0.000	0.000	0.000
334	A	331	ARG	1	0.914	0.960	19.508	24.801	24.801	0.000	0.000	0.000	0.000
335	A	332	ASN	0	0.024	0.004	22.849	1.668	1.668	0.000	0.000	0.000	0.000
336	A	333	PHE	0	-0.022	-0.007	20.376	0.911	0.911	0.000	0.000	0.000	0.000
337	A	334	PHE	0	0.010	0.003	19.490	0.444	0.444	0.000	0.000	0.000	0.000
338	A	335	GLU	-1	-0.774	-0.860	24.878	-19.959	-19.959	0.000	0.000	0.000	0.000
339	A	336	GLN	0	-0.071	-0.041	26.923	1.239	1.239	0.000	0.000	0.000	0.000
340	A	337	LEU	0	-0.057	-0.019	23.763	0.485	0.485	0.000	0.000	0.000	0.000
341	A	338	GLY	0	-0.047	-0.018	28.164	0.553	0.553	0.000	0.000	0.000	0.000
342	A	339	VAL	0	-0.092	-0.055	26.771	0.465	0.465	0.000	0.000	0.000	0.000
343	A	340	PRO	0	0.021	0.020	27.660	-0.730	-0.730	0.000	0.000	0.000	0.000
344	A	341	THR	0	-0.038	-0.024	25.101	-0.456	-0.456	0.000	0.000	0.000	0.000
345	A	342	HIS	1	0.816	0.900	27.562	19.816	19.816	0.000	0.000	0.000	0.000
346	A	343	LEU	0	0.002	-0.007	30.307	0.406	0.406	0.000	0.000	0.000	0.000
347	A	344	SER	0	-0.035	-0.037	32.575	0.524	0.524	0.000	0.000	0.000	0.000
348	A	345	ASP	-1	-0.868	-0.934	31.637	-18.534	-18.534	0.000	0.000	0.000	0.000
349	A	346	TYR	0	-0.100	-0.078	29.840	0.536	0.536	0.000	0.000	0.000	0.000
350	A	347	GLY	0	-0.022	-0.005	35.980	0.330	0.330	0.000	0.000	0.000	0.000
351	A	348	LEU	0	-0.055	-0.021	34.164	0.301	0.301	0.000	0.000	0.000	0.000
352	A	349	ASP	-1	-0.783	-0.877	35.954	-16.244	-16.244	0.000	0.000	0.000	0.000
353	A	350	GLY	0	0.007	-0.002	34.766	-0.295	-0.295	0.000	0.000	0.000	0.000
354	A	351	SER	0	-0.078	-0.062	35.462	-0.150	-0.150	0.000	0.000	0.000	0.000
355	A	352	SER	0	0.044	0.016	35.153	0.104	0.104	0.000	0.000	0.000	0.000
356	A	353	ILE	0	0.001	0.018	31.666	-0.190	-0.190	0.000	0.000	0.000	0.000
357	A	354	PRO	0	-0.039	-0.034	33.705	-0.343	-0.343	0.000	0.000	0.000	0.000
358	A	355	ALA	0	0.003	0.006	36.020	0.037	0.037	0.000	0.000	0.000	0.000
359	A	356	LEU	0	0.023	0.013	31.489	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	357	LEU	0	-0.016	-0.009	29.498	-0.338	-0.338	0.000	0.000	0.000	0.000
361	A	358	LYS	1	0.958	0.981	32.068	16.598	16.598	0.000	0.000	0.000	0.000
362	A	359	LYS	1	0.809	0.895	33.498	16.967	16.967	0.000	0.000	0.000	0.000
363	A	360	LEU	0	-0.013	-0.003	27.036	-0.215	-0.215	0.000	0.000	0.000	0.000
364	A	361	GLU	-1	-0.977	-0.994	30.233	-18.739	-18.739	0.000	0.000	0.000	0.000
365	A	362	GLU	-1	-0.907	-0.932	32.055	-16.965	-16.965	0.000	0.000	0.000	0.000
366	A	363	HIS	1	0.739	0.830	30.478	19.242	19.242	0.000	0.000	0.000	0.000
367	A	364	GLY	0	0.027	0.019	29.444	-0.503	-0.503	0.000	0.000	0.000	0.000
368	A	365	MET	0	-0.068	-0.020	25.985	-1.278	-1.278	0.000	0.000	0.000	0.000
369	A	366	THR	0	-0.007	-0.019	26.395	-0.397	-0.397	0.000	0.000	0.000	0.000
370	A	367	GLN	0	-0.030	-0.022	21.612	0.897	0.897	0.000	0.000	0.000	0.000
371	A	368	LEU	0	0.007	0.006	20.860	-0.927	-0.927	0.000	0.000	0.000	0.000
372	A	369	GLY	0	0.085	0.042	16.876	-0.534	-0.534	0.000	0.000	0.000	0.000
373	A	370	GLU	-1	-0.820	-0.897	10.798	-45.766	-45.766	0.000	0.000	0.000	0.000
374	A	371	ASN	0	-0.081	-0.056	11.523	-4.662	-4.662	0.000	0.000	0.000	0.000
375	A	372	HIS	0	-0.007	0.011	14.335	0.607	0.607	0.000	0.000	0.000	0.000
376	A	373	ASP	-1	-0.803	-0.888	16.413	-33.979	-33.979	0.000	0.000	0.000	0.000
377	A	374	ILE	0	-0.019	-0.005	17.727	0.876	0.876	0.000	0.000	0.000	0.000
378	A	375	THR	0	0.037	0.000	20.947	0.416	0.416	0.000	0.000	0.000	0.000
379	A	376	LEU	0	0.066	0.028	24.254	-0.101	-0.101	0.000	0.000	0.000	0.000
380	A	377	ASP	-1	-0.866	-0.911	26.316	-23.137	-23.137	0.000	0.000	0.000	0.000
381	A	378	VAL	0	-0.003	0.006	21.012	0.117	0.117	0.000	0.000	0.000	0.000
382	A	379	SER	0	-0.003	-0.016	24.471	-0.284	-0.284	0.000	0.000	0.000	0.000
383	A	380	ARG	1	0.871	0.950	25.622	19.271	19.271	0.000	0.000	0.000	0.000
384	A	381	ARG	1	0.810	0.896	23.254	25.378	25.378	0.000	0.000	0.000	0.000
385	A	382	ILE	0	0.019	0.011	20.947	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	383	TYR	0	-0.019	-0.043	24.906	0.341	0.341	0.000	0.000	0.000	0.000
387	A	384	GLU	-1	-0.926	-0.983	28.152	-18.786	-18.786	0.000	0.000	0.000	0.000
388	A	385	ALA	0	-0.035	-0.008	25.725	0.616	0.616	0.000	0.000	0.000	0.000
389	A	386	ALA	0	-0.013	0.001	26.231	-0.199	-0.199	0.000	0.000	0.000	0.000
390	A	387	ARG	0	0.143	0.113	27.873	-0.191	-0.191	0.000	0.000	0.000	0.000

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