FMO DATABASE

FMODB ID: QKZNY

Calculation Name: 1NP2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L794

Base Structure: X-ray

Registration Date: 2025-10-03

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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8275008.782449
FMO2-HF: Nuclear repulsion	8109761.352929
FMO2-HF: Total energy	-165247.42952
FMO2-MP2: Total energy	-165742.008381

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-44.292	-39.81	2.15	-2.424	-4.208	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.888

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	LYS	1	0.951	0.971	3.817	37.408	38.722	-0.017	-0.583	-0.713	0.000
374	A	378	ASP	-1	-0.763	-0.856	3.033	-63.745	-62.019	0.284	-0.928	-1.082	-0.008
376	A	380	ARG	1	0.795	0.841	2.330	50.799	52.270	1.884	-0.910	-2.446	-0.007
377	A	381	GLY	0	0.035	0.015	4.827	-0.698	-0.727	-0.001	-0.003	0.033	0.000
4	A	8	PHE	0	0.013	0.023	5.855	-0.734	-0.734	0.000	0.000	0.000	0.000
5	A	9	LEU	0	-0.004	-0.004	6.694	3.669	3.669	0.000	0.000	0.000	0.000
6	A	10	TRP	0	0.060	0.034	9.300	1.111	1.111	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.056	0.012	12.493	0.331	0.331	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.032	0.005	15.094	0.601	0.601	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.018	0.012	17.815	-0.416	-0.416	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.031	-0.012	19.554	0.765	0.765	0.000	0.000	0.000	0.000
11	A	15	SER	0	0.004	-0.019	22.678	-0.257	-0.257	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.037	0.017	25.395	0.334	0.334	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.046	-0.038	27.995	0.304	0.304	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.063	0.037	27.141	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.050	0.006	26.120	0.232	0.232	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.801	-0.854	29.081	-10.178	-10.178	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.073	0.062	31.925	0.154	0.154	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.020	0.005	35.224	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.034	-0.041	36.994	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.050	-0.030	38.030	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.807	-0.877	38.127	-7.950	-7.950	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.840	-0.910	37.132	-8.431	-8.431	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.039	-0.019	38.306	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.795	0.898	33.731	8.766	8.766	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.004	0.012	37.263	0.235	0.235	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.023	-0.013	37.547	-0.163	-0.163	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.003	-0.027	34.634	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.008	-0.011	33.586	0.247	0.247	0.000	0.000	0.000	0.000
29	A	33	TRP	0	0.052	0.010	31.976	0.299	0.299	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.753	-0.828	36.571	-8.274	-8.274	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.068	-0.047	39.212	0.269	0.269	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.032	-0.009	37.689	0.204	0.204	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.011	-0.004	38.744	0.147	0.147	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.898	0.949	40.783	7.393	7.393	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.880	0.947	41.506	7.508	7.508	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.020	-0.005	44.368	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.003	0.000	44.611	0.025	0.025	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.046	0.000	40.546	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.030	-0.004	37.698	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.891	0.946	38.651	7.918	7.918	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.755	-0.853	39.645	-7.725	-7.725	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.042	-0.011	42.489	0.119	0.119	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.072	-0.047	39.187	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.033	-0.010	38.588	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.066	0.043	35.349	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.845	-0.888	36.019	-8.231	-8.231	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.027	-0.018	38.253	0.156	0.156	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.044	0.013	32.926	-0.229	-0.229	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.051	0.004	30.989	0.045	0.045	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.747	-0.844	33.142	-8.570	-8.570	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.015	-0.019	26.097	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.099	-0.089	30.979	-0.249	-0.249	0.000	0.000	0.000	0.000
53	A	57	HIS	1	0.735	0.818	32.663	8.498	8.498	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.861	0.934	32.391	8.714	8.714	0.000	0.000	0.000	0.000
55	A	59	TYR	0	-0.013	-0.005	27.371	-0.185	-0.185	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.745	-0.850	27.368	-10.474	-10.474	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.915	-0.952	28.886	-9.525	-9.525	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.739	-0.861	26.715	-10.844	-10.844	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.008	-0.001	23.283	-0.492	-0.492	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.033	0.027	24.330	-0.446	-0.446	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.036	-0.015	26.260	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.009	0.002	20.885	-0.522	-0.522	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.017	-0.002	21.359	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.102	-0.049	22.690	-0.169	-0.169	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.042	-0.024	20.582	0.222	0.222	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.012	0.006	19.345	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.056	-0.015	16.417	-1.118	-1.118	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.061	0.037	13.378	0.247	0.247	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.078	-0.037	11.915	-0.692	-0.692	0.000	0.000	0.000	0.000
70	A	74	TYR	0	0.033	0.002	14.197	0.748	0.748	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.746	0.879	16.046	15.538	15.538	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.031	0.030	18.044	0.703	0.703	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.044	0.016	20.811	-0.441	-0.441	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.000	0.012	23.485	0.225	0.225	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.032	0.025	25.769	0.072	0.072	0.000	0.000	0.000	0.000
76	A	80	TRP	0	0.025	0.005	29.333	0.122	0.122	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.028	-0.010	30.503	0.162	0.162	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.792	0.863	31.461	9.682	9.682	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.004	0.014	28.778	0.170	0.170	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.020	0.011	31.892	0.174	0.174	0.000	0.000	0.000	0.000
81	A	85	PRO	0	-0.044	-0.001	34.859	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.764	-0.875	37.499	-7.697	-7.697	0.000	0.000	0.000	0.000
83	A	87	GLY	0	-0.013	-0.015	34.712	0.066	0.066	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.775	0.840	34.313	8.366	8.366	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.002	0.004	36.547	0.222	0.222	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.803	0.877	37.288	7.599	7.599	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.050	0.019	32.665	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	92	ASN	0	-0.078	-0.043	35.365	0.378	0.378	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.001	-0.007	34.273	-0.245	-0.245	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.942	0.976	33.663	7.698	7.698	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.048	0.031	32.391	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.008	-0.014	28.259	-0.290	-0.290	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.018	0.004	28.885	-0.329	-0.329	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.020	0.012	28.584	-0.163	-0.163	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.004	-0.055	25.071	-0.193	-0.193	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.865	-0.906	24.960	-12.013	-12.013	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.877	0.928	25.683	9.405	9.405	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.004	0.008	23.079	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	103	VAL	0	0.004	-0.014	20.334	-0.550	-0.550	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.847	-0.913	21.763	-12.733	-12.733	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.799	0.878	23.817	10.641	10.641	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.010	0.007	19.350	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.005	0.000	17.322	-0.560	-0.560	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.051	-0.023	20.102	-0.212	-0.212	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.021	-0.007	21.724	0.239	0.239	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.024	-0.006	18.359	-0.141	-0.141	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.053	-0.019	16.501	-1.175	-1.175	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.013	-0.018	11.412	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	113	PRO	0	-0.001	-0.006	14.620	0.095	0.095	0.000	0.000	0.000	0.000
110	A	114	PHE	0	-0.012	-0.016	10.910	-0.831	-0.831	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.028	0.026	15.678	0.880	0.880	0.000	0.000	0.000	0.000
112	A	116	THR	0	-0.014	-0.011	18.465	-0.591	-0.591	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.014	0.006	20.426	0.647	0.647	0.000	0.000	0.000	0.000
114	A	118	TYR	0	0.043	0.029	23.166	0.769	0.769	0.000	0.000	0.000	0.000
115	A	119	HIS	0	0.040	-0.001	22.638	-0.629	-0.629	0.000	0.000	0.000	0.000
116	A	120	TRP	0	-0.014	-0.023	26.002	0.503	0.503	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.868	-0.930	29.206	-10.018	-10.018	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.021	0.002	31.590	0.065	0.065	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.042	0.020	32.725	0.262	0.262	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.008	-0.009	35.914	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.034	0.022	39.327	0.091	0.091	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.029	-0.007	34.543	0.099	0.099	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.777	-0.876	37.860	-8.111	-8.111	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.879	-0.926	39.388	-7.168	-7.168	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.878	0.941	40.643	7.538	7.538	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.012	-0.004	40.890	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.059	0.034	36.920	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	132	TRP	0	0.021	0.011	28.779	0.009	0.009	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.836	0.902	34.732	7.853	7.853	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.003	-0.002	37.268	0.118	0.118	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.950	0.979	34.590	8.512	8.512	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.848	-0.921	34.575	-8.465	-8.465	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.034	-0.027	32.547	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.002	0.000	30.553	-0.277	-0.277	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.021	-0.009	30.235	-0.321	-0.321	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.015	0.014	31.615	-0.183	-0.183	0.000	0.000	0.000	0.000
137	A	141	PHE	0	-0.021	-0.010	24.015	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.014	0.013	27.055	-0.378	-0.378	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.797	-0.880	27.795	-9.261	-9.261	0.000	0.000	0.000	0.000
140	A	144	TYR	0	-0.046	-0.037	26.432	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.011	-0.010	23.916	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.868	-0.924	24.665	-11.014	-11.014	0.000	0.000	0.000	0.000
143	A	147	ALA	0	-0.031	-0.015	26.510	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.003	-0.002	23.385	0.012	0.012	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.001	0.002	21.920	-0.297	-0.297	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.839	0.891	23.096	10.190	10.190	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.037	0.000	25.655	0.237	0.237	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.031	0.023	21.755	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.011	0.007	19.091	-0.737	-0.737	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.828	-0.889	18.381	-14.674	-14.674	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.755	0.837	18.740	11.982	11.982	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.010	0.001	16.576	-0.793	-0.793	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.068	-0.022	11.530	-0.191	-0.191	0.000	0.000	0.000	0.000
154	A	158	PHE	0	-0.006	-0.016	7.416	-1.491	-1.491	0.000	0.000	0.000	0.000
155	A	159	PHE	0	0.067	0.031	13.496	1.252	1.252	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.027	-0.008	16.094	-0.585	-0.585	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.005	-0.020	17.413	1.044	1.044	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.009	-0.010	20.652	0.642	0.642	0.000	0.000	0.000	0.000
159	A	163	ASN	0	0.092	0.053	20.778	-1.351	-1.351	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.795	-0.879	21.979	-11.881	-11.881	0.000	0.000	0.000	0.000
161	A	165	PRO	0	0.017	-0.002	23.048	0.577	0.577	0.000	0.000	0.000	0.000
162	A	166	TRP	0	0.050	0.021	25.694	0.405	0.405	0.000	0.000	0.000	0.000
163	A	167	CYS	0	-0.021	-0.013	26.586	0.534	0.534	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.021	-0.011	27.679	0.416	0.416	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.031	-0.005	30.035	0.352	0.352	0.000	0.000	0.000	0.000
166	A	170	PHE	0	0.034	0.000	30.121	0.379	0.379	0.000	0.000	0.000	0.000
167	A	171	LEU	0	0.073	0.043	30.381	0.267	0.267	0.000	0.000	0.000	0.000
168	A	172	GLY	0	-0.005	0.016	33.372	0.250	0.250	0.000	0.000	0.000	0.000
169	A	173	HIS	0	-0.074	-0.049	34.406	0.420	0.420	0.000	0.000	0.000	0.000
170	A	174	TRP	0	0.011	0.013	35.623	0.156	0.156	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.019	-0.032	36.223	0.198	0.198	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.013	0.007	37.785	0.208	0.208	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.868	-0.911	34.782	-8.481	-8.481	0.000	0.000	0.000	0.000
174	A	178	HIS	1	0.830	0.907	30.168	9.305	9.305	0.000	0.000	0.000	0.000
175	A	179	ALA	0	0.035	0.040	34.998	0.217	0.217	0.000	0.000	0.000	0.000
176	A	180	PRO	0	-0.003	0.002	34.759	-0.254	-0.254	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.012	0.005	38.064	0.236	0.236	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.073	-0.027	39.347	0.223	0.223	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.896	0.950	39.921	7.245	7.245	0.000	0.000	0.000	0.000
180	A	184	ASN	0	-0.002	-0.011	40.791	0.083	0.083	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.072	0.040	37.268	-0.164	-0.164	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.800	-0.878	38.272	-7.495	-7.495	0.000	0.000	0.000	0.000
183	A	187	ALA	0	-0.009	-0.015	38.752	-0.183	-0.183	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.035	0.017	34.861	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.015	0.015	34.056	-0.329	-0.329	0.000	0.000	0.000	0.000
186	A	190	ARG	1	0.792	0.880	34.291	7.414	7.414	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.004	0.006	33.327	-0.207	-0.207	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.015	-0.002	30.164	-0.331	-0.331	0.000	0.000	0.000	0.000
189	A	193	HIS	0	0.029	0.019	29.498	-0.505	-0.505	0.000	0.000	0.000	0.000
190	A	194	HIS	0	-0.035	-0.045	30.302	-0.183	-0.183	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.004	0.015	27.516	-0.201	-0.201	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.004	0.007	24.539	-0.522	-0.522	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.037	-0.017	26.133	-0.333	-0.333	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.014	0.007	27.556	-0.138	-0.138	0.000	0.000	0.000	0.000
195	A	199	HIS	1	0.864	0.923	19.056	14.330	14.330	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.046	0.022	22.932	-0.494	-0.494	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.007	-0.010	24.033	-0.279	-0.279	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.019	0.010	23.420	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.013	-0.005	18.659	-0.451	-0.451	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.880	-0.925	20.779	-12.510	-12.510	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.008	0.005	23.395	-0.085	-0.085	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.012	-0.010	18.788	-0.101	-0.101	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.794	0.881	13.983	18.793	18.793	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.029	-0.006	20.306	-0.123	-0.123	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.028	-0.011	22.709	0.260	0.260	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.002	0.011	19.684	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	211	ALA	0	-0.020	-0.012	17.053	-0.821	-0.821	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.837	0.898	12.598	18.800	18.800	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.891	0.959	7.699	30.346	30.346	0.000	0.000	0.000	0.000
210	A	214	VAL	0	0.009	0.004	12.270	1.203	1.203	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.094	0.046	13.986	-1.028	-1.028	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.091	-0.027	15.213	1.376	1.376	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.016	0.017	16.194	-1.130	-1.130	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.011	-0.006	17.823	1.039	1.039	0.000	0.000	0.000	0.000
215	A	219	ASN	0	-0.009	0.003	18.682	-0.634	-0.634	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.021	0.003	17.242	0.045	0.045	0.000	0.000	0.000	0.000
217	A	221	ALA	0	0.011	0.002	21.538	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.028	0.000	22.061	0.260	0.260	0.000	0.000	0.000	0.000
219	A	223	ALA	0	0.021	0.024	24.737	0.269	0.269	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.007	-0.008	25.737	-0.197	-0.197	0.000	0.000	0.000	0.000
221	A	225	GLY	0	0.062	0.012	31.073	0.146	0.146	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.949	-0.972	34.804	-8.330	-8.330	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.867	-0.923	36.875	-7.817	-7.817	0.000	0.000	0.000	0.000
224	A	228	PRO	0	0.019	-0.005	33.983	-0.209	-0.209	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.919	-0.954	33.677	-8.161	-8.161	0.000	0.000	0.000	0.000
226	A	230	ALA	0	-0.017	-0.020	35.081	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.010	-0.001	30.080	-0.208	-0.208	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.836	-0.905	30.189	-10.205	-10.205	0.000	0.000	0.000	0.000
229	A	233	VAL	0	0.000	0.010	30.476	-0.269	-0.269	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.008	0.000	30.764	-0.170	-0.170	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.780	-0.858	25.019	-12.412	-12.412	0.000	0.000	0.000	0.000
232	A	236	ARG	1	0.744	0.836	26.461	8.900	8.900	0.000	0.000	0.000	0.000
233	A	237	TYR	0	-0.032	-0.021	28.210	-0.140	-0.140	0.000	0.000	0.000	0.000
234	A	238	HIS	0	-0.013	0.007	25.908	0.190	0.190	0.000	0.000	0.000	0.000
235	A	239	ASN	0	-0.018	-0.025	22.331	-0.643	-0.643	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.900	0.932	22.237	11.012	11.012	0.000	0.000	0.000	0.000
237	A	241	TYR	0	-0.014	0.008	24.299	-0.135	-0.135	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.018	-0.020	23.579	0.215	0.215	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.010	0.015	17.503	-0.412	-0.412	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.744	-0.865	20.885	-13.074	-13.074	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.018	-0.012	23.021	-0.156	-0.156	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.021	-0.008	18.428	-0.076	-0.076	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.041	-0.023	16.296	-0.582	-0.582	0.000	0.000	0.000	0.000
244	A	248	GLY	0	-0.010	-0.005	19.661	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.771	0.879	19.321	14.524	14.524	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.003	0.009	24.637	0.419	0.419	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.016	-0.030	26.303	-0.373	-0.373	0.000	0.000	0.000	0.000
248	A	252	PRO	0	-0.001	0.011	26.915	0.140	0.140	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.854	-0.927	29.090	-8.581	-8.581	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.027	-0.018	32.198	-0.248	-0.248	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.016	0.017	31.315	0.151	0.151	0.000	0.000	0.000	0.000
252	A	256	PHE	0	-0.038	-0.028	33.450	0.138	0.138	0.000	0.000	0.000	0.000
253	A	257	GLN	0	-0.005	-0.011	37.171	0.077	0.077	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.864	-0.931	39.865	-7.107	-7.107	0.000	0.000	0.000	0.000
255	A	259	PRO	0	-0.049	-0.020	39.516	-0.214	-0.214	0.000	0.000	0.000	0.000
256	A	260	PRO	0	0.013	0.003	36.980	0.011	0.011	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.013	-0.011	38.564	0.144	0.144	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.035	-0.023	39.544	0.182	0.182	0.000	0.000	0.000	0.000
259	A	263	PRO	0	-0.014	0.005	38.719	-0.174	-0.174	0.000	0.000	0.000	0.000
260	A	264	ILE	0	0.018	0.010	32.165	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	265	LEU	0	-0.015	-0.003	34.777	0.055	0.055	0.000	0.000	0.000	0.000
262	A	266	SER	0	0.051	0.001	32.279	-0.220	-0.220	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.960	0.980	30.830	9.155	9.155	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.797	-0.899	30.288	-9.689	-9.689	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.001	-0.001	27.903	-0.375	-0.375	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.923	-0.963	25.937	-11.002	-11.002	0.000	0.000	0.000	0.000
267	A	271	ALA	0	-0.012	-0.006	25.224	-0.498	-0.498	0.000	0.000	0.000	0.000
268	A	272	ILE	0	-0.039	-0.020	24.064	-0.312	-0.312	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.006	0.021	21.725	-0.601	-0.601	0.000	0.000	0.000	0.000
270	A	274	ARG	1	0.770	0.892	20.673	12.728	12.728	0.000	0.000	0.000	0.000
271	A	275	PRO	0	-0.006	-0.014	16.289	-0.545	-0.545	0.000	0.000	0.000	0.000
272	A	276	LEU	0	-0.037	0.000	14.323	0.446	0.446	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.814	-0.889	9.781	-24.489	-24.489	0.000	0.000	0.000	0.000
274	A	278	PHE	0	-0.059	-0.041	8.922	-3.360	-3.360	0.000	0.000	0.000	0.000
275	A	279	LEU	0	-0.003	0.016	10.762	2.145	2.145	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.014	-0.014	11.833	-1.470	-1.470	0.000	0.000	0.000	0.000
277	A	281	VAL	0	-0.030	-0.017	13.053	1.145	1.145	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.026	-0.036	15.317	-1.102	-1.102	0.000	0.000	0.000	0.000
279	A	283	TYR	0	-0.021	-0.039	18.407	0.301	0.301	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.004	-0.015	19.962	-0.102	-0.102	0.000	0.000	0.000	0.000
281	A	285	ALA	0	0.026	0.019	23.189	0.179	0.179	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.029	0.004	24.958	-0.258	-0.258	0.000	0.000	0.000	0.000
283	A	287	VAL	0	-0.002	-0.004	26.382	0.312	0.312	0.000	0.000	0.000	0.000
284	A	288	ARG	1	0.811	0.892	29.573	9.092	9.092	0.000	0.000	0.000	0.000
285	A	289	VAL	0	-0.045	-0.028	32.851	0.170	0.170	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.014	0.007	35.410	0.061	0.061	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.071	0.042	38.669	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	292	GLY	0	-0.062	-0.046	40.400	0.140	0.140	0.000	0.000	0.000	0.000
289	A	293	THR	0	-0.040	-0.014	42.260	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	294	GLY	0	0.022	0.013	42.580	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	295	PRO	0	0.032	0.006	40.432	-0.063	-0.063	0.000	0.000	0.000	0.000
292	A	296	LEU	0	0.007	0.020	34.159	-0.149	-0.149	0.000	0.000	0.000	0.000
293	A	297	PRO	0	0.017	0.038	37.630	0.072	0.072	0.000	0.000	0.000	0.000
294	A	298	VAL	0	-0.014	-0.017	34.889	0.024	0.024	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.903	0.960	38.112	7.353	7.353	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.003	-0.029	31.860	0.019	0.019	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.052	-0.021	35.967	0.326	0.326	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.028	-0.014	35.984	-0.171	-0.171	0.000	0.000	0.000	0.000
299	A	303	PRO	0	-0.014	-0.005	33.294	-0.070	-0.070	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.865	-0.943	33.861	-8.060	-8.060	0.000	0.000	0.000	0.000
301	A	305	GLY	0	-0.021	-0.002	32.500	0.112	0.112	0.000	0.000	0.000	0.000
302	A	306	PRO	0	-0.015	-0.008	30.480	0.166	0.166	0.000	0.000	0.000	0.000
303	A	307	VAL	0	0.004	0.001	31.194	-0.269	-0.269	0.000	0.000	0.000	0.000
304	A	308	THR	0	0.014	0.016	27.853	0.036	0.036	0.000	0.000	0.000	0.000
305	A	309	ALA	0	0.005	-0.011	31.185	0.260	0.260	0.000	0.000	0.000	0.000
306	A	310	MET	0	-0.058	-0.020	29.726	0.312	0.312	0.000	0.000	0.000	0.000
307	A	311	GLY	0	-0.022	-0.002	32.828	0.140	0.140	0.000	0.000	0.000	0.000
308	A	312	TRP	0	0.001	-0.009	26.493	-0.083	-0.083	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.729	-0.844	29.495	-9.640	-9.640	0.000	0.000	0.000	0.000
310	A	314	VAL	0	-0.020	-0.012	26.542	-0.434	-0.434	0.000	0.000	0.000	0.000
311	A	315	TYR	0	0.031	0.010	24.675	0.055	0.055	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.068	0.041	20.851	-0.330	-0.330	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.784	-0.886	19.994	-13.924	-13.924	0.000	0.000	0.000	0.000
314	A	318	GLY	0	0.002	0.000	20.866	-0.315	-0.315	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.017	-0.002	15.464	-0.338	-0.338	0.000	0.000	0.000	0.000
316	A	320	TYR	0	-0.062	-0.052	16.102	-0.637	-0.637	0.000	0.000	0.000	0.000
317	A	321	HIS	0	-0.019	-0.030	16.535	-1.061	-1.061	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.033	0.004	16.317	-0.284	-0.284	0.000	0.000	0.000	0.000
319	A	323	LEU	0	0.012	-0.005	11.405	-0.739	-0.739	0.000	0.000	0.000	0.000
320	A	324	LYS	1	0.807	0.891	13.532	17.105	17.105	0.000	0.000	0.000	0.000
321	A	325	ARG	1	0.750	0.853	15.396	13.125	13.125	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.034	0.010	13.987	-0.320	-0.320	0.000	0.000	0.000	0.000
323	A	327	GLY	0	-0.003	-0.004	11.223	-0.674	-0.674	0.000	0.000	0.000	0.000
324	A	328	ARG	1	0.861	0.931	11.968	18.820	18.820	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.843	-0.896	14.747	-13.899	-13.899	0.000	0.000	0.000	0.000
326	A	330	VAL	0	-0.010	-0.002	12.346	0.688	0.688	0.000	0.000	0.000	0.000
327	A	331	PRO	0	-0.029	0.000	11.829	-1.411	-1.411	0.000	0.000	0.000	0.000
328	A	332	TRP	0	0.004	-0.018	9.357	-0.754	-0.754	0.000	0.000	0.000	0.000
329	A	333	PRO	0	-0.044	-0.004	5.085	0.225	0.225	0.000	0.000	0.000	0.000
330	A	334	LEU	0	0.033	0.009	7.118	2.949	2.949	0.000	0.000	0.000	0.000
331	A	335	TYR	0	0.005	-0.008	6.095	-5.067	-5.067	0.000	0.000	0.000	0.000
332	A	336	ILE	0	0.021	0.017	9.924	1.598	1.598	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.006	-0.011	13.038	-0.158	-0.158	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.771	-0.871	15.152	-12.961	-12.961	0.000	0.000	0.000	0.000
335	A	339	ASN	0	0.023	0.016	17.532	-0.286	-0.286	0.000	0.000	0.000	0.000
336	A	340	GLY	0	0.021	0.015	19.235	-0.143	-0.143	0.000	0.000	0.000	0.000
337	A	341	ALA	0	0.016	0.014	22.489	0.220	0.220	0.000	0.000	0.000	0.000
338	A	342	ALA	0	0.019	0.021	26.156	0.027	0.027	0.000	0.000	0.000	0.000
339	A	343	TYR	0	0.045	0.005	28.216	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	344	PRO	0	-0.014	-0.006	32.269	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.772	-0.843	31.876	-9.568	-9.568	0.000	0.000	0.000	0.000
342	A	346	LEU	0	-0.011	-0.012	35.074	0.179	0.179	0.000	0.000	0.000	0.000
343	A	347	TRP	0	-0.055	-0.039	37.232	-0.101	-0.101	0.000	0.000	0.000	0.000
344	A	348	THR	0	-0.080	-0.078	39.194	0.162	0.162	0.000	0.000	0.000	0.000
345	A	349	GLY	0	0.028	0.015	40.899	0.196	0.196	0.000	0.000	0.000	0.000
346	A	350	GLU	-1	-0.843	-0.879	38.121	-7.735	-7.735	0.000	0.000	0.000	0.000
347	A	351	ALA	0	-0.018	-0.015	36.612	-0.110	-0.110	0.000	0.000	0.000	0.000
348	A	352	VAL	0	-0.021	-0.017	31.722	-0.278	-0.278	0.000	0.000	0.000	0.000
349	A	353	VAL	0	0.016	0.023	32.827	0.258	0.258	0.000	0.000	0.000	0.000
350	A	354	GLU	-1	-0.817	-0.906	32.246	-9.612	-9.612	0.000	0.000	0.000	0.000
351	A	355	ASP	-1	-0.767	-0.865	28.146	-10.513	-10.513	0.000	0.000	0.000	0.000
352	A	356	PRO	0	-0.003	0.003	29.197	-0.374	-0.374	0.000	0.000	0.000	0.000
353	A	357	GLU	-1	-0.892	-0.952	29.135	-9.325	-9.325	0.000	0.000	0.000	0.000
354	A	358	ARG	1	0.745	0.830	25.441	10.192	10.192	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.004	-0.003	24.775	-0.520	-0.520	0.000	0.000	0.000	0.000
356	A	360	ALA	0	-0.005	0.002	24.202	-0.483	-0.483	0.000	0.000	0.000	0.000
357	A	361	TYR	0	-0.039	-0.023	21.729	-0.399	-0.399	0.000	0.000	0.000	0.000
358	A	362	LEU	0	0.013	0.008	20.226	-0.467	-0.467	0.000	0.000	0.000	0.000
359	A	363	GLU	-1	-0.759	-0.856	19.496	-15.790	-15.790	0.000	0.000	0.000	0.000
360	A	364	ALA	0	0.082	0.044	19.426	-0.665	-0.665	0.000	0.000	0.000	0.000
361	A	365	HIS	0	-0.056	-0.049	18.392	-0.265	-0.265	0.000	0.000	0.000	0.000
362	A	366	VAL	0	-0.005	0.002	14.461	-1.018	-1.018	0.000	0.000	0.000	0.000
363	A	367	GLU	-1	-0.929	-0.970	14.857	-15.109	-15.109	0.000	0.000	0.000	0.000
364	A	368	ALA	0	-0.056	-0.020	16.098	-0.634	-0.634	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.008	-0.011	12.459	-0.579	-0.579	0.000	0.000	0.000	0.000
366	A	370	LEU	0	-0.039	-0.018	10.279	-1.840	-1.840	0.000	0.000	0.000	0.000
367	A	371	ARG	1	0.916	0.962	11.981	13.788	13.788	0.000	0.000	0.000	0.000
368	A	372	ALA	0	0.011	-0.002	12.726	-0.231	-0.231	0.000	0.000	0.000	0.000
369	A	373	ARG	1	0.882	0.955	5.153	35.185	35.185	0.000	0.000	0.000	0.000
370	A	374	GLU	-1	-0.955	-0.979	9.021	-22.639	-22.639	0.000	0.000	0.000	0.000
371	A	375	GLU	-1	-0.849	-0.878	11.109	-16.893	-16.893	0.000	0.000	0.000	0.000
372	A	376	GLY	0	-0.015	-0.012	9.295	1.027	1.027	0.000	0.000	0.000	0.000
373	A	377	VAL	0	-0.021	0.002	8.981	-0.666	-0.666	0.000	0.000	0.000	0.000
375	A	379	LEU	0	-0.025	-0.011	5.718	0.315	0.315	0.000	0.000	0.000	0.000
378	A	382	TYR	0	-0.060	-0.036	8.459	0.956	0.956	0.000	0.000	0.000	0.000
379	A	383	PHE	0	-0.020	-0.007	10.808	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	384	VAL	0	0.044	0.023	15.249	0.537	0.537	0.000	0.000	0.000	0.000
381	A	385	TRP	0	-0.067	-0.045	18.767	-0.403	-0.403	0.000	0.000	0.000	0.000
382	A	386	SER	0	0.013	0.002	21.474	0.590	0.590	0.000	0.000	0.000	0.000
383	A	387	LEU	0	-0.027	0.001	22.917	-0.031	-0.031	0.000	0.000	0.000	0.000
384	A	388	MET	0	-0.020	-0.018	23.953	0.357	0.357	0.000	0.000	0.000	0.000
385	A	389	ASP	-1	-0.708	-0.838	27.629	-10.046	-10.046	0.000	0.000	0.000	0.000
386	A	390	ASN	0	-0.015	-0.035	27.237	0.249	0.249	0.000	0.000	0.000	0.000
387	A	391	PHE	0	0.015	0.031	31.159	0.154	0.154	0.000	0.000	0.000	0.000
388	A	392	GLU	-1	-0.830	-0.907	28.407	-10.940	-10.940	0.000	0.000	0.000	0.000
389	A	393	TRP	0	0.030	-0.009	27.676	0.442	0.442	0.000	0.000	0.000	0.000
390	A	394	ALA	0	0.032	0.023	33.184	0.245	0.245	0.000	0.000	0.000	0.000
391	A	395	PHE	0	-0.019	-0.020	33.793	0.320	0.320	0.000	0.000	0.000	0.000
392	A	396	GLY	0	0.029	0.038	35.823	0.187	0.187	0.000	0.000	0.000	0.000
393	A	397	TYR	0	-0.009	-0.024	34.848	-0.332	-0.332	0.000	0.000	0.000	0.000
394	A	398	THR	0	-0.121	-0.070	36.498	0.016	0.016	0.000	0.000	0.000	0.000
395	A	399	ARG	1	0.812	0.884	32.081	8.626	8.626	0.000	0.000	0.000	0.000
396	A	400	ARG	1	0.841	0.941	31.448	8.694	8.694	0.000	0.000	0.000	0.000
397	A	401	PHE	0	0.050	0.007	25.763	0.001	0.001	0.000	0.000	0.000	0.000
398	A	402	GLY	0	-0.005	0.028	25.467	-0.356	-0.356	0.000	0.000	0.000	0.000
399	A	403	LEU	0	0.012	0.003	20.887	0.297	0.297	0.000	0.000	0.000	0.000
400	A	404	TYR	0	-0.006	-0.004	25.210	0.407	0.407	0.000	0.000	0.000	0.000
401	A	405	TYR	0	0.022	0.002	28.743	-0.024	-0.024	0.000	0.000	0.000	0.000
402	A	406	VAL	0	-0.027	-0.005	31.407	0.006	0.006	0.000	0.000	0.000	0.000
403	A	407	ASP	-1	-0.800	-0.875	34.031	-7.579	-7.579	0.000	0.000	0.000	0.000
404	A	408	PHE	0	0.013	-0.009	33.495	0.078	0.078	0.000	0.000	0.000	0.000
405	A	409	PRO	0	-0.046	-0.019	38.214	0.043	0.043	0.000	0.000	0.000	0.000
406	A	410	SER	0	-0.043	-0.052	40.229	0.049	0.049	0.000	0.000	0.000	0.000
407	A	411	GLN	0	-0.036	-0.030	35.416	-0.273	-0.273	0.000	0.000	0.000	0.000
408	A	412	ARG	1	0.952	1.003	35.467	7.851	7.851	0.000	0.000	0.000	0.000
409	A	413	ARG	1	0.799	0.872	30.529	9.763	9.763	0.000	0.000	0.000	0.000
410	A	414	ILE	0	-0.044	-0.017	32.707	0.139	0.139	0.000	0.000	0.000	0.000
411	A	415	PRO	0	-0.006	0.011	29.259	-0.233	-0.233	0.000	0.000	0.000	0.000
412	A	416	LYS	1	0.815	0.897	28.399	10.646	10.646	0.000	0.000	0.000	0.000
413	A	417	ARG	1	0.834	0.887	28.312	9.346	9.346	0.000	0.000	0.000	0.000
414	A	418	SER	0	-0.003	-0.025	24.195	-0.381	-0.381	0.000	0.000	0.000	0.000
415	A	419	ALA	0	0.019	0.009	23.618	-0.608	-0.608	0.000	0.000	0.000	0.000
416	A	420	LEU	0	-0.061	-0.038	23.947	-0.378	-0.378	0.000	0.000	0.000	0.000
417	A	421	TRP	0	-0.037	-0.018	18.968	-0.191	-0.191	0.000	0.000	0.000	0.000
418	A	422	TYR	0	-0.007	-0.018	15.650	-0.756	-0.756	0.000	0.000	0.000	0.000
419	A	423	ARG	1	0.968	0.992	19.073	11.640	11.640	0.000	0.000	0.000	0.000
420	A	424	GLU	-1	-0.894	-0.928	20.051	-14.452	-14.452	0.000	0.000	0.000	0.000
421	A	425	ARG	1	0.853	0.905	15.370	16.484	16.484	0.000	0.000	0.000	0.000
422	A	426	ILE	0	-0.031	-0.012	14.746	-1.053	-1.053	0.000	0.000	0.000	0.000
423	A	427	ALA	0	-0.028	-0.012	15.623	-0.961	-0.961	0.000	0.000	0.000	0.000
424	A	428	ARG	1	0.806	0.891	17.750	14.798	14.798	0.000	0.000	0.000	0.000
425	A	429	ALA	0	-0.083	-0.036	12.886	-0.176	-0.176	0.000	0.000	0.000	0.000
426	A	430	GLN	-1	-0.990	-0.982	12.375	-22.725	-22.725	0.000	0.000	0.000	0.000

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