FMO DATABASE

FMODB ID: 9QYJ2

Calculation Name: 1FRF-L-Xray547

Preferred Name:

Target Type:

Ligand Name: iron/sulfur cluster | fe3-s4 cluster | fe (iii) ion | magnesium ion | nickel (ii) ion

Ligand 3-letter code: SF4 | F3S | FE | MG | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FRF

Chain ID: L

ChEMBL ID:

UniProt ID: P18188

Base Structure: X-ray

Registration Date: 2025-10-06

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	541
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11472360.905202
FMO2-HF: Nuclear repulsion	11263643.483679
FMO2-HF: Total energy	-208717.421523
FMO2-MP2: Total energy	-209323.823198

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(L:7:THR)

Summations of interaction energy for fragment #1(L:7:THR)

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.
-0.030999999999928	4.2970000000001	11.165	-8.082	-7.41	-0.092

Interaction energy analysis for fragmet #1(L:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.899

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	L	9	GLN	0	-0.009	-0.009	3.601	-8.200	-7.094	0.011	-0.380	-0.738	0.001
186	L	192	TYR	0	-0.053	-0.059	2.184	-11.523	-8.709	2.342	-2.512	-2.644	-0.033
273	L	279	ASP	-1	-0.788	-0.878	1.976	-105.036	-104.859	8.815	-5.166	-3.825	-0.060
274	L	280	TRP	0	0.030	0.000	4.570	4.472	4.549	-0.001	-0.001	-0.074	0.000
277	L	283	ILE	0	-0.035	-0.014	4.226	-0.085	-0.035	-0.001	-0.005	-0.044	0.000
516	L	523	PRO	0	-0.051	-0.014	3.870	2.458	2.562	-0.001	-0.018	-0.085	0.000
4	L	10	SER	0	-0.049	-0.019	6.440	3.071	3.071	0.000	0.000	0.000	0.000
5	L	11	THR	0	0.048	0.001	10.200	-0.859	-0.859	0.000	0.000	0.000	0.000
6	L	12	PHE	0	-0.010	-0.001	12.951	1.322	1.322	0.000	0.000	0.000	0.000
7	L	13	THR	0	-0.006	-0.025	14.365	-0.791	-0.791	0.000	0.000	0.000	0.000
8	L	14	GLY	0	0.047	0.031	17.129	0.857	0.857	0.000	0.000	0.000	0.000
9	L	15	PRO	0	-0.005	-0.005	17.978	-0.953	-0.953	0.000	0.000	0.000	0.000
10	L	16	ILE	0	-0.036	-0.016	14.456	-0.267	-0.267	0.000	0.000	0.000	0.000
11	L	17	VAL	0	-0.007	-0.006	18.580	0.099	0.099	0.000	0.000	0.000	0.000
12	L	18	VAL	0	-0.036	-0.017	17.285	-0.264	-0.264	0.000	0.000	0.000	0.000
13	L	19	ASP	-1	-0.797	-0.878	20.634	-11.662	-11.662	0.000	0.000	0.000	0.000
14	L	20	PRO	0	0.022	0.016	24.202	0.230	0.230	0.000	0.000	0.000	0.000
15	L	21	ILE	0	-0.015	-0.015	18.596	-0.691	-0.691	0.000	0.000	0.000	0.000
16	L	22	THR	0	0.013	0.011	21.301	0.384	0.384	0.000	0.000	0.000	0.000
17	L	23	ARG	1	0.824	0.878	16.542	16.661	16.661	0.000	0.000	0.000	0.000
18	L	24	ILE	0	-0.001	0.005	21.545	-0.691	-0.691	0.000	0.000	0.000	0.000
19	L	25	GLU	-1	-0.759	-0.884	23.961	-10.072	-10.072	0.000	0.000	0.000	0.000
20	L	26	GLY	0	0.033	0.023	27.385	-0.126	-0.126	0.000	0.000	0.000	0.000
21	L	27	HIS	0	0.004	0.000	27.397	-0.550	-0.550	0.000	0.000	0.000	0.000
22	L	28	LEU	0	0.002	0.006	21.545	0.198	0.198	0.000	0.000	0.000	0.000
23	L	29	ARG	1	0.819	0.886	23.829	11.495	11.495	0.000	0.000	0.000	0.000
24	L	30	ILE	0	-0.020	-0.009	17.620	-0.025	-0.025	0.000	0.000	0.000	0.000
25	L	31	MET	0	-0.001	0.002	20.669	0.022	0.022	0.000	0.000	0.000	0.000
26	L	32	VAL	0	-0.016	-0.013	15.138	-0.230	-0.230	0.000	0.000	0.000	0.000
27	L	33	GLU	-1	-0.831	-0.900	18.133	-13.623	-13.623	0.000	0.000	0.000	0.000
28	L	34	VAL	0	-0.042	-0.025	12.622	-1.071	-1.071	0.000	0.000	0.000	0.000
29	L	35	GLU	-1	-0.806	-0.886	14.132	-17.132	-17.132	0.000	0.000	0.000	0.000
30	L	36	ASN	0	-0.042	-0.020	12.650	-1.770	-1.770	0.000	0.000	0.000	0.000
31	L	37	GLY	0	0.022	0.028	10.273	-2.385	-2.385	0.000	0.000	0.000	0.000
32	L	38	LYS	1	0.902	0.940	6.606	33.274	33.274	0.000	0.000	0.000	0.000
33	L	39	VAL	0	-0.009	0.012	10.510	2.378	2.378	0.000	0.000	0.000	0.000
34	L	40	LYS	1	0.937	0.970	13.126	15.592	15.592	0.000	0.000	0.000	0.000
35	L	41	ASP	-1	-0.858	-0.951	15.964	-13.364	-13.364	0.000	0.000	0.000	0.000
36	L	42	ALA	0	-0.013	0.006	17.091	-0.606	-0.606	0.000	0.000	0.000	0.000
37	L	43	TRP	0	-0.018	-0.004	19.184	0.452	0.452	0.000	0.000	0.000	0.000
38	L	44	SER	0	-0.050	-0.049	21.911	-0.560	-0.560	0.000	0.000	0.000	0.000
39	L	45	SER	0	-0.028	-0.022	23.359	0.587	0.587	0.000	0.000	0.000	0.000
40	L	46	SER	0	0.000	-0.008	26.275	-0.150	-0.150	0.000	0.000	0.000	0.000
41	L	47	GLN	0	0.045	-0.001	28.170	0.523	0.523	0.000	0.000	0.000	0.000
42	L	48	LEU	0	-0.053	-0.017	30.634	0.286	0.286	0.000	0.000	0.000	0.000
43	L	49	PHE	0	0.052	0.028	33.406	-0.100	-0.100	0.000	0.000	0.000	0.000
44	L	50	ARG	1	0.754	0.871	35.732	8.921	8.921	0.000	0.000	0.000	0.000
45	L	51	GLY	0	0.064	0.031	39.014	0.231	0.231	0.000	0.000	0.000	0.000
46	L	52	LEU	0	-0.031	-0.026	38.861	0.231	0.231	0.000	0.000	0.000	0.000
47	L	53	GLU	-1	-0.780	-0.856	38.798	-8.098	-8.098	0.000	0.000	0.000	0.000
48	L	54	ILE	0	-0.004	0.007	42.772	0.173	0.173	0.000	0.000	0.000	0.000
49	L	55	ILE	0	-0.027	-0.008	43.515	0.207	0.207	0.000	0.000	0.000	0.000
50	L	56	LEU	0	-0.009	0.003	43.649	0.176	0.176	0.000	0.000	0.000	0.000
51	L	57	LYS	1	0.860	0.933	47.493	6.457	6.457	0.000	0.000	0.000	0.000
52	L	58	GLY	0	0.008	0.002	49.856	0.065	0.065	0.000	0.000	0.000	0.000
53	L	59	ARG	1	0.863	0.931	49.207	6.558	6.558	0.000	0.000	0.000	0.000
54	L	60	ASP	-1	-0.797	-0.883	52.558	-5.830	-5.830	0.000	0.000	0.000	0.000
55	L	61	PRO	0	0.062	0.021	50.392	-0.141	-0.141	0.000	0.000	0.000	0.000
56	L	62	ARG	1	0.838	0.900	49.830	5.611	5.611	0.000	0.000	0.000	0.000
57	L	63	ASP	-1	-0.885	-0.945	50.034	-6.273	-6.273	0.000	0.000	0.000	0.000
58	L	64	ALA	0	0.020	0.013	46.128	-0.156	-0.156	0.000	0.000	0.000	0.000
59	L	65	GLN	0	0.013	0.021	44.095	-0.338	-0.338	0.000	0.000	0.000	0.000
60	L	66	HIS	0	-0.021	0.000	43.666	-0.300	-0.300	0.000	0.000	0.000	0.000
61	L	67	PHE	0	0.042	0.014	44.045	-0.146	-0.146	0.000	0.000	0.000	0.000
62	L	68	THR	0	0.023	-0.001	40.480	-0.216	-0.216	0.000	0.000	0.000	0.000
63	L	69	GLN	0	0.006	0.001	39.308	-0.392	-0.392	0.000	0.000	0.000	0.000
64	L	70	ARG	1	0.872	0.933	38.456	7.245	7.245	0.000	0.000	0.000	0.000
65	L	71	ALA	0	0.045	0.038	36.032	-0.082	-0.082	0.000	0.000	0.000	0.000
66	L	72	CYS	0	-0.072	0.007	31.624	-0.290	-0.290	0.000	0.000	0.000	0.000
67	L	73	GLY	0	0.002	0.005	34.441	0.193	0.193	0.000	0.000	0.000	0.000
68	L	74	VAL	0	0.035	0.004	28.332	0.040	0.040	0.000	0.000	0.000	0.000
69	L	75	CYS	0	-0.020	-0.039	30.345	0.179	0.179	0.000	0.000	0.000	0.000
70	L	76	THR	0	0.006	-0.011	32.664	0.283	0.283	0.000	0.000	0.000	0.000
71	L	77	TYR	0	0.006	-0.009	35.899	-0.053	-0.053	0.000	0.000	0.000	0.000
72	L	78	VAL	0	-0.008	-0.010	33.539	0.159	0.159	0.000	0.000	0.000	0.000
73	L	79	HIS	0	0.005	-0.008	34.867	-0.060	-0.060	0.000	0.000	0.000	0.000
74	L	80	ALA	0	-0.010	0.002	38.500	0.179	0.179	0.000	0.000	0.000	0.000
75	L	81	LEU	0	-0.003	0.015	38.268	0.216	0.216	0.000	0.000	0.000	0.000
76	L	82	ALA	0	0.030	0.017	38.304	0.161	0.161	0.000	0.000	0.000	0.000
77	L	83	SER	0	-0.004	-0.029	40.456	0.138	0.138	0.000	0.000	0.000	0.000
78	L	84	SER	0	-0.020	-0.009	43.439	0.233	0.233	0.000	0.000	0.000	0.000
79	L	85	ARG	1	0.781	0.855	38.499	8.190	8.190	0.000	0.000	0.000	0.000
80	L	86	CYS	0	-0.050	0.008	43.324	0.120	0.120	0.000	0.000	0.000	0.000
81	L	87	VAL	0	-0.022	-0.016	45.238	0.137	0.137	0.000	0.000	0.000	0.000
82	L	88	ASP	-1	-0.713	-0.860	47.898	-6.514	-6.514	0.000	0.000	0.000	0.000
83	L	89	ASP	-1	-0.803	-0.889	46.966	-6.614	-6.614	0.000	0.000	0.000	0.000
84	L	90	ALA	0	-0.057	-0.037	48.947	0.115	0.115	0.000	0.000	0.000	0.000
85	L	91	VAL	0	-0.045	-0.027	50.781	0.132	0.132	0.000	0.000	0.000	0.000
86	L	92	LYS	1	0.829	0.932	50.107	6.516	6.516	0.000	0.000	0.000	0.000
87	L	93	VAL	0	-0.018	0.008	51.992	0.107	0.107	0.000	0.000	0.000	0.000
88	L	94	SER	0	-0.006	-0.003	51.331	-0.191	-0.191	0.000	0.000	0.000	0.000
89	L	95	ILE	0	-0.024	-0.008	46.606	0.099	0.099	0.000	0.000	0.000	0.000
90	L	96	PRO	0	0.025	0.018	51.213	-0.019	-0.019	0.000	0.000	0.000	0.000
91	L	97	ALA	0	0.013	-0.006	49.700	-0.136	-0.136	0.000	0.000	0.000	0.000
92	L	98	ASN	0	0.060	0.020	48.500	-0.238	-0.238	0.000	0.000	0.000	0.000
93	L	99	ALA	0	0.032	0.016	48.210	-0.129	-0.129	0.000	0.000	0.000	0.000
94	L	100	ARG	1	0.909	0.972	44.371	6.797	6.797	0.000	0.000	0.000	0.000
95	L	101	MET	0	-0.046	0.001	43.960	-0.184	-0.184	0.000	0.000	0.000	0.000
96	L	102	MET	0	0.047	0.017	43.395	-0.197	-0.197	0.000	0.000	0.000	0.000
97	L	103	ARG	1	0.763	0.863	42.810	6.774	6.774	0.000	0.000	0.000	0.000
98	L	104	ASN	0	-0.015	-0.003	39.681	-0.284	-0.284	0.000	0.000	0.000	0.000
99	L	105	LEU	0	0.036	0.011	38.635	-0.286	-0.286	0.000	0.000	0.000	0.000
100	L	106	VAL	0	-0.017	-0.004	38.744	-0.212	-0.212	0.000	0.000	0.000	0.000
101	L	107	MET	0	-0.020	0.010	34.796	-0.307	-0.307	0.000	0.000	0.000	0.000
102	L	108	ALA	0	0.014	0.012	34.628	-0.350	-0.350	0.000	0.000	0.000	0.000
103	L	109	SER	0	0.025	0.002	34.043	-0.273	-0.273	0.000	0.000	0.000	0.000
104	L	110	GLN	0	0.015	0.019	31.574	0.059	0.059	0.000	0.000	0.000	0.000
105	L	111	TYR	0	-0.050	-0.062	29.231	-0.469	-0.469	0.000	0.000	0.000	0.000
106	L	112	LEU	0	-0.019	-0.015	29.184	-0.457	-0.457	0.000	0.000	0.000	0.000
107	L	113	HIS	0	-0.038	-0.018	29.622	-0.353	-0.353	0.000	0.000	0.000	0.000
108	L	114	ASP	-1	-0.769	-0.862	28.152	-11.558	-11.558	0.000	0.000	0.000	0.000
109	L	115	HIS	1	0.796	0.883	24.915	11.865	11.865	0.000	0.000	0.000	0.000
110	L	116	LEU	0	0.040	0.031	24.100	-0.618	-0.618	0.000	0.000	0.000	0.000
111	L	117	VAL	0	0.014	0.007	24.790	-0.414	-0.414	0.000	0.000	0.000	0.000
112	L	118	HIS	0	-0.064	-0.031	18.974	-0.292	-0.292	0.000	0.000	0.000	0.000
113	L	119	PHE	0	0.019	0.003	16.864	-0.727	-0.727	0.000	0.000	0.000	0.000
114	L	120	TYR	0	-0.039	-0.055	19.693	-0.609	-0.609	0.000	0.000	0.000	0.000
115	L	121	HIS	0	-0.022	-0.030	21.297	-0.380	-0.380	0.000	0.000	0.000	0.000
116	L	122	LEU	0	-0.038	0.002	21.507	0.036	0.036	0.000	0.000	0.000	0.000
117	L	123	HIS	0	-0.035	-0.011	14.148	-0.942	-0.942	0.000	0.000	0.000	0.000
118	L	124	ALA	0	0.071	0.039	16.100	-1.313	-1.313	0.000	0.000	0.000	0.000
119	L	125	LEU	0	0.030	0.009	15.617	-1.193	-1.193	0.000	0.000	0.000	0.000
120	L	126	ASP	-1	-0.776	-0.829	12.695	-20.311	-20.311	0.000	0.000	0.000	0.000
121	L	127	TRP	0	-0.014	-0.011	8.195	-3.866	-3.866	0.000	0.000	0.000	0.000
122	L	128	VAL	0	0.000	0.013	12.134	-1.061	-1.061	0.000	0.000	0.000	0.000
123	L	129	ASP	-1	-0.821	-0.897	14.063	-18.950	-18.950	0.000	0.000	0.000	0.000
124	L	130	VAL	0	0.027	0.000	15.820	0.575	0.575	0.000	0.000	0.000	0.000
125	L	131	THR	0	0.002	-0.020	18.308	0.818	0.818	0.000	0.000	0.000	0.000
126	L	132	ALA	0	-0.102	-0.054	16.273	0.445	0.445	0.000	0.000	0.000	0.000
127	L	133	ALA	0	0.027	0.028	18.359	0.271	0.271	0.000	0.000	0.000	0.000
128	L	134	LEU	0	-0.012	-0.010	21.143	0.612	0.612	0.000	0.000	0.000	0.000
129	L	135	LYS	1	0.908	0.956	16.489	17.610	17.610	0.000	0.000	0.000	0.000
130	L	136	ALA	0	-0.001	0.024	21.051	-0.080	-0.080	0.000	0.000	0.000	0.000
131	L	137	ASP	-1	-0.752	-0.858	22.210	-10.809	-10.809	0.000	0.000	0.000	0.000
132	L	138	PRO	0	-0.006	-0.012	24.926	-0.225	-0.225	0.000	0.000	0.000	0.000
133	L	139	ASN	0	0.000	-0.003	26.920	0.286	0.286	0.000	0.000	0.000	0.000
134	L	140	LYS	1	0.906	0.960	19.258	15.005	15.005	0.000	0.000	0.000	0.000
135	L	141	ALA	0	-0.005	-0.019	22.806	-0.416	-0.416	0.000	0.000	0.000	0.000
136	L	142	ALA	0	0.036	0.023	23.843	-0.245	-0.245	0.000	0.000	0.000	0.000
137	L	143	LYS	1	0.933	0.968	25.724	11.353	11.353	0.000	0.000	0.000	0.000
138	L	144	LEU	0	-0.040	-0.005	18.228	-0.141	-0.141	0.000	0.000	0.000	0.000
139	L	145	ALA	0	0.075	0.032	22.830	-0.134	-0.134	0.000	0.000	0.000	0.000
140	L	146	ALA	0	-0.033	-0.017	24.218	0.034	0.034	0.000	0.000	0.000	0.000
141	L	147	SER	0	-0.098	-0.059	22.995	0.127	0.127	0.000	0.000	0.000	0.000
142	L	148	ILE	0	-0.071	-0.034	19.303	-0.360	-0.360	0.000	0.000	0.000	0.000
143	L	149	ASP	-1	-0.812	-0.896	22.611	-13.726	-13.726	0.000	0.000	0.000	0.000
144	L	150	THR	0	0.007	-0.004	25.246	0.215	0.215	0.000	0.000	0.000	0.000
145	L	151	ALA	0	-0.001	0.001	28.934	-0.129	-0.129	0.000	0.000	0.000	0.000
146	L	152	ARG	1	0.809	0.885	28.110	11.263	11.263	0.000	0.000	0.000	0.000
147	L	153	THR	0	0.022	0.003	31.469	-0.234	-0.234	0.000	0.000	0.000	0.000
148	L	154	GLY	0	0.027	0.011	31.064	0.004	0.004	0.000	0.000	0.000	0.000
149	L	155	ASN	0	-0.021	-0.003	26.088	-0.254	-0.254	0.000	0.000	0.000	0.000
150	L	156	SER	0	-0.001	-0.005	28.616	-0.109	-0.109	0.000	0.000	0.000	0.000
151	L	157	GLU	-1	-0.850	-0.934	29.658	-9.853	-9.853	0.000	0.000	0.000	0.000
152	L	158	LYS	1	0.970	0.974	30.657	8.349	8.349	0.000	0.000	0.000	0.000
153	L	159	ALA	0	-0.026	0.008	31.120	0.075	0.075	0.000	0.000	0.000	0.000
154	L	160	LEU	0	0.045	0.014	25.194	-0.169	-0.169	0.000	0.000	0.000	0.000
155	L	161	LYS	1	0.890	0.932	28.096	9.904	9.904	0.000	0.000	0.000	0.000
156	L	162	ALA	0	0.031	0.017	30.139	0.021	0.021	0.000	0.000	0.000	0.000
157	L	163	VAL	0	-0.056	-0.018	26.244	0.123	0.123	0.000	0.000	0.000	0.000
158	L	164	GLN	0	-0.029	-0.030	24.527	0.387	0.387	0.000	0.000	0.000	0.000
159	L	165	ASP	-1	-0.837	-0.917	27.734	-10.090	-10.090	0.000	0.000	0.000	0.000
160	L	166	LYS	1	0.878	0.944	30.728	10.014	10.014	0.000	0.000	0.000	0.000
161	L	167	LEU	0	0.007	0.009	23.764	0.105	0.105	0.000	0.000	0.000	0.000
162	L	168	LYS	1	0.978	0.983	27.918	10.156	10.156	0.000	0.000	0.000	0.000
163	L	169	ALA	0	-0.022	-0.014	28.876	0.065	0.065	0.000	0.000	0.000	0.000
164	L	170	PHE	0	-0.015	0.006	27.041	0.113	0.113	0.000	0.000	0.000	0.000
165	L	171	VAL	0	-0.025	-0.001	25.096	-0.013	-0.013	0.000	0.000	0.000	0.000
166	L	172	GLU	-1	-0.917	-0.968	28.262	-10.780	-10.780	0.000	0.000	0.000	0.000
167	L	173	SER	0	-0.068	-0.036	30.898	0.365	0.365	0.000	0.000	0.000	0.000
168	L	174	GLY	0	0.012	0.008	30.286	0.244	0.244	0.000	0.000	0.000	0.000
169	L	175	GLN	0	-0.043	-0.024	30.502	-0.130	-0.130	0.000	0.000	0.000	0.000
170	L	176	LEU	0	0.029	0.008	24.377	-0.073	-0.073	0.000	0.000	0.000	0.000
171	L	177	GLY	0	0.027	0.019	26.805	-0.323	-0.323	0.000	0.000	0.000	0.000
172	L	178	ILE	0	-0.010	-0.007	25.082	-0.172	-0.172	0.000	0.000	0.000	0.000
173	L	179	PHE	0	-0.008	-0.006	21.497	-0.644	-0.644	0.000	0.000	0.000	0.000
174	L	180	THR	0	0.004	-0.011	22.671	-0.424	-0.424	0.000	0.000	0.000	0.000
175	L	181	ASN	0	-0.035	-0.026	22.045	-0.149	-0.149	0.000	0.000	0.000	0.000
176	L	182	ALA	0	0.029	0.030	18.746	-0.657	-0.657	0.000	0.000	0.000	0.000
177	L	183	TYR	0	0.010	-0.011	14.105	0.055	0.055	0.000	0.000	0.000	0.000
178	L	184	PHE	0	0.038	0.017	14.256	-0.946	-0.946	0.000	0.000	0.000	0.000
179	L	185	LEU	0	-0.017	0.007	15.203	0.167	0.167	0.000	0.000	0.000	0.000
180	L	186	GLY	0	-0.005	-0.011	17.352	-0.295	-0.295	0.000	0.000	0.000	0.000
181	L	187	GLY	0	0.005	0.021	13.837	-0.228	-0.228	0.000	0.000	0.000	0.000
182	L	188	HIS	0	-0.027	-0.026	9.113	-1.549	-1.549	0.000	0.000	0.000	0.000
183	L	189	LYS	1	0.998	0.991	5.613	28.760	28.760	0.000	0.000	0.000	0.000
184	L	190	ALA	0	0.031	0.025	5.442	-5.498	-5.498	0.000	0.000	0.000	0.000
185	L	191	TYR	0	-0.061	-0.034	6.525	-1.551	-1.551	0.000	0.000	0.000	0.000
187	L	193	LEU	0	-0.022	0.011	8.440	1.461	1.461	0.000	0.000	0.000	0.000
188	L	194	PRO	0	0.028	0.021	12.052	0.763	0.763	0.000	0.000	0.000	0.000
189	L	195	PRO	0	0.024	-0.003	14.349	0.425	0.425	0.000	0.000	0.000	0.000
190	L	196	GLU	-1	-0.831	-0.934	17.764	-15.171	-15.171	0.000	0.000	0.000	0.000
191	L	197	VAL	0	0.008	0.008	15.682	0.598	0.598	0.000	0.000	0.000	0.000
192	L	198	ASN	0	0.032	0.021	14.676	-0.227	-0.227	0.000	0.000	0.000	0.000
193	L	199	LEU	0	-0.016	0.009	18.067	0.587	0.587	0.000	0.000	0.000	0.000
194	L	200	ILE	0	-0.019	0.005	20.602	0.617	0.617	0.000	0.000	0.000	0.000
195	L	201	ALA	0	0.025	0.017	18.572	0.513	0.513	0.000	0.000	0.000	0.000
196	L	202	THR	0	-0.028	-0.040	20.593	0.416	0.416	0.000	0.000	0.000	0.000
197	L	203	ALA	0	-0.023	-0.011	22.641	0.571	0.571	0.000	0.000	0.000	0.000
198	L	204	HIS	1	0.823	0.875	22.651	13.718	13.718	0.000	0.000	0.000	0.000
199	L	205	TYR	0	0.030	0.019	21.894	0.304	0.304	0.000	0.000	0.000	0.000
200	L	206	LEU	0	0.012	0.001	24.526	0.434	0.434	0.000	0.000	0.000	0.000
201	L	207	GLU	-1	-0.822	-0.893	27.968	-10.502	-10.502	0.000	0.000	0.000	0.000
202	L	208	ALA	0	0.016	0.018	26.311	0.403	0.403	0.000	0.000	0.000	0.000
203	L	209	LEU	0	-0.038	-0.015	27.978	0.246	0.246	0.000	0.000	0.000	0.000
204	L	210	HIS	0	-0.034	-0.020	30.114	0.582	0.582	0.000	0.000	0.000	0.000
205	L	211	MET	0	-0.003	0.008	30.668	0.358	0.358	0.000	0.000	0.000	0.000
206	L	212	GLN	0	0.006	0.007	30.014	0.243	0.243	0.000	0.000	0.000	0.000
207	L	213	VAL	0	0.010	0.007	32.099	0.209	0.209	0.000	0.000	0.000	0.000
208	L	214	LYS	1	0.823	0.908	35.388	8.681	8.681	0.000	0.000	0.000	0.000
209	L	215	ALA	0	0.033	0.015	33.352	0.203	0.203	0.000	0.000	0.000	0.000
210	L	216	ALA	0	0.011	0.007	35.316	0.173	0.173	0.000	0.000	0.000	0.000
211	L	217	SER	0	-0.038	-0.021	36.912	0.290	0.290	0.000	0.000	0.000	0.000
212	L	218	ALA	0	0.029	0.003	38.009	0.213	0.213	0.000	0.000	0.000	0.000
213	L	219	MET	0	-0.053	0.000	36.880	0.127	0.127	0.000	0.000	0.000	0.000
214	L	220	ALA	0	-0.026	-0.006	39.591	0.162	0.162	0.000	0.000	0.000	0.000
215	L	221	ILE	0	-0.022	0.008	42.562	0.193	0.193	0.000	0.000	0.000	0.000
216	L	222	LEU	0	0.013	0.008	42.882	0.192	0.192	0.000	0.000	0.000	0.000
217	L	223	GLY	0	0.037	0.021	42.729	0.117	0.117	0.000	0.000	0.000	0.000
218	L	224	GLY	0	-0.006	0.000	43.739	0.029	0.029	0.000	0.000	0.000	0.000
219	L	225	LYS	1	0.846	0.916	43.074	7.301	7.301	0.000	0.000	0.000	0.000
220	L	226	ASN	0	-0.027	-0.025	35.946	-0.109	-0.109	0.000	0.000	0.000	0.000
221	L	227	PRO	0	0.072	0.026	36.848	0.084	0.084	0.000	0.000	0.000	0.000
222	L	228	HIS	0	-0.050	-0.034	38.136	0.308	0.308	0.000	0.000	0.000	0.000
223	L	229	THR	0	0.005	0.026	40.074	0.209	0.209	0.000	0.000	0.000	0.000
224	L	230	GLN	0	-0.039	-0.032	42.660	-0.105	-0.105	0.000	0.000	0.000	0.000
225	L	231	PHE	0	0.072	0.044	42.692	0.150	0.150	0.000	0.000	0.000	0.000
226	L	232	THR	0	0.025	0.019	44.419	0.094	0.094	0.000	0.000	0.000	0.000
227	L	233	VAL	0	-0.038	-0.009	47.423	0.063	0.063	0.000	0.000	0.000	0.000
228	L	234	VAL	0	0.045	0.026	49.999	-0.076	-0.076	0.000	0.000	0.000	0.000
229	L	235	GLY	0	0.051	0.024	51.344	0.136	0.136	0.000	0.000	0.000	0.000
230	L	236	GLY	0	0.009	-0.016	49.718	0.050	0.050	0.000	0.000	0.000	0.000
231	L	237	CYS	0	-0.080	-0.031	47.494	-0.209	-0.209	0.000	0.000	0.000	0.000
232	L	238	SER	0	0.009	-0.002	50.183	0.138	0.138	0.000	0.000	0.000	0.000
233	L	239	ASN	0	-0.028	-0.021	47.489	0.252	0.252	0.000	0.000	0.000	0.000
234	L	240	TYR	0	0.050	0.005	51.035	-0.070	-0.070	0.000	0.000	0.000	0.000
235	L	241	GLN	0	0.019	0.024	51.313	-0.051	-0.051	0.000	0.000	0.000	0.000
236	L	242	GLY	0	0.014	0.014	48.653	-0.023	-0.023	0.000	0.000	0.000	0.000
237	L	243	LEU	0	0.025	0.011	48.620	-0.120	-0.120	0.000	0.000	0.000	0.000
238	L	244	THR	0	-0.058	-0.034	51.266	0.073	0.073	0.000	0.000	0.000	0.000
239	L	245	LYS	1	0.925	0.940	51.125	5.972	5.972	0.000	0.000	0.000	0.000
240	L	246	ASP	-1	-0.862	-0.915	51.293	-6.126	-6.126	0.000	0.000	0.000	0.000
241	L	247	PRO	0	-0.003	-0.008	48.690	-0.156	-0.156	0.000	0.000	0.000	0.000
242	L	248	LEU	0	0.048	0.024	46.203	-0.213	-0.213	0.000	0.000	0.000	0.000
243	L	249	ALA	0	-0.014	0.005	46.011	-0.152	-0.152	0.000	0.000	0.000	0.000
244	L	250	ASN	0	0.019	0.001	45.266	-0.190	-0.190	0.000	0.000	0.000	0.000
245	L	251	TYR	0	0.023	-0.001	39.132	-0.137	-0.137	0.000	0.000	0.000	0.000
246	L	252	LEU	0	-0.016	0.013	41.255	-0.255	-0.255	0.000	0.000	0.000	0.000
247	L	253	ALA	0	-0.011	-0.007	41.006	-0.205	-0.205	0.000	0.000	0.000	0.000
248	L	254	LEU	0	0.006	-0.006	39.347	-0.223	-0.223	0.000	0.000	0.000	0.000
249	L	255	SER	0	0.000	-0.014	37.022	-0.338	-0.338	0.000	0.000	0.000	0.000
250	L	256	LYS	1	0.918	0.965	36.010	7.482	7.482	0.000	0.000	0.000	0.000
251	L	257	GLU	-1	-0.809	-0.888	35.851	-8.645	-8.645	0.000	0.000	0.000	0.000
252	L	258	VAL	0	0.023	-0.007	31.884	-0.307	-0.307	0.000	0.000	0.000	0.000
253	L	259	CYS	0	-0.054	-0.041	31.123	-0.080	-0.080	0.000	0.000	0.000	0.000
254	L	260	GLN	0	-0.042	-0.010	31.594	-0.093	-0.093	0.000	0.000	0.000	0.000
255	L	261	PHE	0	0.016	0.008	26.372	-0.321	-0.321	0.000	0.000	0.000	0.000
256	L	262	VAL	0	0.001	-0.009	27.048	-0.545	-0.545	0.000	0.000	0.000	0.000
257	L	263	ASN	0	-0.059	-0.049	26.397	-0.732	-0.732	0.000	0.000	0.000	0.000
258	L	264	GLU	-1	-0.829	-0.891	27.136	-10.348	-10.348	0.000	0.000	0.000	0.000
259	L	265	CYS	0	-0.057	-0.020	24.795	-0.063	-0.063	0.000	0.000	0.000	0.000
260	L	266	TYR	0	0.004	0.022	20.745	-0.416	-0.416	0.000	0.000	0.000	0.000
261	L	267	ILE	0	0.007	-0.008	21.547	-0.817	-0.817	0.000	0.000	0.000	0.000
262	L	268	PRO	0	0.022	0.019	20.883	-0.830	-0.830	0.000	0.000	0.000	0.000
263	L	269	ASP	-1	-0.724	-0.821	19.165	-15.656	-15.656	0.000	0.000	0.000	0.000
264	L	270	LEU	0	-0.074	-0.018	16.553	-1.412	-1.412	0.000	0.000	0.000	0.000
265	L	271	LEU	0	0.001	-0.005	16.074	-1.377	-1.377	0.000	0.000	0.000	0.000
266	L	272	ALA	0	-0.007	0.006	15.755	-1.136	-1.136	0.000	0.000	0.000	0.000
267	L	273	VAL	0	-0.033	-0.027	12.287	-1.795	-1.795	0.000	0.000	0.000	0.000
268	L	274	ALA	0	0.005	-0.004	11.493	-2.683	-2.683	0.000	0.000	0.000	0.000
269	L	275	GLY	0	-0.009	0.006	11.279	-1.507	-1.507	0.000	0.000	0.000	0.000
270	L	276	PHE	0	0.000	-0.006	9.177	-0.911	-0.911	0.000	0.000	0.000	0.000
271	L	277	TYR	0	-0.045	-0.025	6.111	-4.998	-4.998	0.000	0.000	0.000	0.000
272	L	278	LYS	1	0.929	0.955	7.674	25.287	25.287	0.000	0.000	0.000	0.000
275	L	281	GLY	0	-0.016	-0.008	7.178	3.809	3.809	0.000	0.000	0.000	0.000
276	L	282	GLY	0	-0.029	-0.014	7.904	3.010	3.010	0.000	0.000	0.000	0.000
278	L	284	GLY	0	0.079	0.053	8.855	1.695	1.695	0.000	0.000	0.000	0.000
279	L	285	GLY	0	0.010	0.000	12.274	1.271	1.271	0.000	0.000	0.000	0.000
280	L	286	THR	0	-0.027	-0.026	14.870	0.058	0.058	0.000	0.000	0.000	0.000
281	L	287	SER	0	-0.051	-0.025	18.542	-0.317	-0.317	0.000	0.000	0.000	0.000
282	L	288	ASN	0	0.012	-0.006	21.538	0.115	0.115	0.000	0.000	0.000	0.000
283	L	289	TYR	0	0.006	0.015	19.556	-0.521	-0.521	0.000	0.000	0.000	0.000
284	L	290	LEU	0	-0.003	-0.007	25.780	0.444	0.444	0.000	0.000	0.000	0.000
285	L	291	ALA	0	0.020	0.010	28.605	-0.275	-0.275	0.000	0.000	0.000	0.000
286	L	292	PHE	0	-0.006	-0.010	31.092	0.238	0.238	0.000	0.000	0.000	0.000
287	L	293	GLY	0	0.072	0.055	33.351	0.277	0.277	0.000	0.000	0.000	0.000
288	L	294	GLU	-1	-0.777	-0.865	34.159	-8.445	-8.445	0.000	0.000	0.000	0.000
289	L	295	PHE	0	0.001	-0.016	32.769	-0.040	-0.040	0.000	0.000	0.000	0.000
290	L	296	ALA	0	0.011	0.029	38.072	0.014	0.014	0.000	0.000	0.000	0.000
291	L	297	THR	0	-0.009	-0.017	40.871	0.075	0.075	0.000	0.000	0.000	0.000
292	L	298	ASP	-1	-0.821	-0.875	44.132	-6.487	-6.487	0.000	0.000	0.000	0.000
293	L	299	ASP	-1	-0.788	-0.902	42.503	-7.797	-7.797	0.000	0.000	0.000	0.000
294	L	300	SER	0	-0.087	-0.072	45.289	0.048	0.048	0.000	0.000	0.000	0.000
295	L	301	SER	0	0.036	0.017	46.655	0.099	0.099	0.000	0.000	0.000	0.000
296	L	302	PRO	0	0.002	0.008	42.730	-0.159	-0.159	0.000	0.000	0.000	0.000
297	L	303	GLU	-1	-0.843	-0.931	42.303	-7.102	-7.102	0.000	0.000	0.000	0.000
298	L	304	LYS	1	0.903	0.949	43.188	6.398	6.398	0.000	0.000	0.000	0.000
299	L	305	HIS	1	0.802	0.907	37.259	8.168	8.168	0.000	0.000	0.000	0.000
300	L	306	LEU	0	-0.043	-0.008	37.387	-0.228	-0.228	0.000	0.000	0.000	0.000
301	L	307	ALA	0	-0.005	0.011	38.731	-0.209	-0.209	0.000	0.000	0.000	0.000
302	L	308	THR	0	-0.016	-0.022	40.966	-0.026	-0.026	0.000	0.000	0.000	0.000
303	L	309	SER	0	-0.058	-0.029	36.426	-0.008	-0.008	0.000	0.000	0.000	0.000
304	L	310	GLN	0	0.060	0.030	36.825	-0.262	-0.262	0.000	0.000	0.000	0.000
305	L	311	PHE	0	-0.027	-0.006	30.106	-0.272	-0.272	0.000	0.000	0.000	0.000
306	L	312	PRO	0	0.030	0.016	32.179	0.065	0.065	0.000	0.000	0.000	0.000
307	L	313	SER	0	0.021	-0.010	32.604	-0.348	-0.348	0.000	0.000	0.000	0.000
308	L	314	GLY	0	-0.021	-0.022	32.699	0.087	0.087	0.000	0.000	0.000	0.000
309	L	315	VAL	0	-0.041	-0.025	30.007	-0.173	-0.173	0.000	0.000	0.000	0.000
310	L	316	ILE	0	0.022	0.032	25.738	0.135	0.135	0.000	0.000	0.000	0.000
311	L	317	THR	0	0.021	-0.006	27.311	-0.232	-0.232	0.000	0.000	0.000	0.000
312	L	318	GLY	0	0.013	0.011	24.898	0.070	0.070	0.000	0.000	0.000	0.000
313	L	319	ARG	1	0.887	0.927	15.759	17.155	17.155	0.000	0.000	0.000	0.000
314	L	320	ASP	-1	-0.828	-0.913	23.700	-10.878	-10.878	0.000	0.000	0.000	0.000
315	L	321	LEU	0	-0.031	-0.024	22.676	0.232	0.232	0.000	0.000	0.000	0.000
316	L	322	GLY	0	0.019	0.024	27.038	0.208	0.208	0.000	0.000	0.000	0.000
317	L	323	LYS	1	0.811	0.914	30.000	9.718	9.718	0.000	0.000	0.000	0.000
318	L	324	VAL	0	0.000	0.006	29.502	-0.190	-0.190	0.000	0.000	0.000	0.000
319	L	325	ASP	-1	-0.882	-0.929	31.765	-9.030	-9.030	0.000	0.000	0.000	0.000
320	L	326	ASN	0	0.004	-0.019	34.249	-0.279	-0.279	0.000	0.000	0.000	0.000
321	L	327	VAL	0	-0.032	-0.017	34.054	-0.058	-0.058	0.000	0.000	0.000	0.000
322	L	328	ASP	-1	-0.848	-0.934	36.552	-7.672	-7.672	0.000	0.000	0.000	0.000
323	L	329	LEU	0	0.036	-0.008	38.171	-0.151	-0.151	0.000	0.000	0.000	0.000
324	L	330	GLY	0	0.013	0.021	39.976	0.044	0.044	0.000	0.000	0.000	0.000
325	L	331	ALA	0	-0.037	-0.021	37.197	0.013	0.013	0.000	0.000	0.000	0.000
326	L	332	ILE	0	-0.063	-0.021	35.150	-0.260	-0.260	0.000	0.000	0.000	0.000
327	L	333	TYR	0	-0.029	-0.013	34.567	0.234	0.234	0.000	0.000	0.000	0.000
328	L	334	GLU	-1	-0.867	-0.932	34.585	-9.211	-9.211	0.000	0.000	0.000	0.000
329	L	335	ASP	-1	-0.841	-0.925	33.317	-8.867	-8.867	0.000	0.000	0.000	0.000
330	L	336	VAL	0	0.010	-0.009	34.485	-0.168	-0.168	0.000	0.000	0.000	0.000
331	L	337	LYS	1	0.895	0.974	33.649	9.131	9.131	0.000	0.000	0.000	0.000
332	L	338	TYR	0	-0.011	-0.003	29.769	0.055	0.055	0.000	0.000	0.000	0.000
333	L	339	SER	0	-0.041	-0.034	31.131	-0.281	-0.281	0.000	0.000	0.000	0.000
334	L	340	TRP	0	-0.045	-0.014	30.469	0.154	0.154	0.000	0.000	0.000	0.000
335	L	341	TYR	0	-0.016	-0.028	34.891	0.249	0.249	0.000	0.000	0.000	0.000
336	L	342	ALA	0	-0.009	0.008	38.690	-0.048	-0.048	0.000	0.000	0.000	0.000
337	L	343	PRO	0	-0.021	-0.013	40.300	-0.115	-0.115	0.000	0.000	0.000	0.000
338	L	344	GLY	0	0.030	0.013	40.989	0.193	0.193	0.000	0.000	0.000	0.000
339	L	345	GLY	0	-0.031	-0.018	40.953	0.137	0.137	0.000	0.000	0.000	0.000
340	L	346	ASP	-1	-0.860	-0.949	37.072	-8.574	-8.574	0.000	0.000	0.000	0.000
341	L	347	GLY	0	0.009	0.001	37.575	0.198	0.198	0.000	0.000	0.000	0.000
342	L	348	LYS	1	0.894	0.958	38.995	7.462	7.462	0.000	0.000	0.000	0.000
343	L	349	HIS	0	0.038	0.023	39.247	-0.103	-0.103	0.000	0.000	0.000	0.000
344	L	350	PRO	0	0.029	0.007	38.240	0.149	0.149	0.000	0.000	0.000	0.000
345	L	351	TYR	0	-0.033	-0.030	40.976	0.159	0.159	0.000	0.000	0.000	0.000
346	L	352	ASP	-1	-0.879	-0.927	44.053	-6.633	-6.633	0.000	0.000	0.000	0.000
347	L	353	GLY	0	-0.006	0.006	41.848	-0.018	-0.018	0.000	0.000	0.000	0.000
348	L	354	VAL	0	0.002	-0.004	41.557	0.187	0.187	0.000	0.000	0.000	0.000
349	L	355	THR	0	-0.022	-0.046	39.296	-0.190	-0.190	0.000	0.000	0.000	0.000
350	L	356	ASP	-1	-0.889	-0.938	41.523	-7.007	-7.007	0.000	0.000	0.000	0.000
351	L	357	PRO	0	-0.028	-0.010	39.923	-0.150	-0.150	0.000	0.000	0.000	0.000
352	L	358	LYS	1	0.956	0.966	39.403	7.759	7.759	0.000	0.000	0.000	0.000
353	L	359	TYR	0	-0.004	0.006	33.152	-0.104	-0.104	0.000	0.000	0.000	0.000
354	L	360	THR	0	-0.056	-0.052	35.218	0.168	0.168	0.000	0.000	0.000	0.000
355	L	361	LYS	1	0.930	0.965	34.087	9.304	9.304	0.000	0.000	0.000	0.000
356	L	362	LEU	0	0.041	0.017	29.056	-0.183	-0.183	0.000	0.000	0.000	0.000
357	L	363	ASP	-1	-0.836	-0.924	27.515	-11.498	-11.498	0.000	0.000	0.000	0.000
358	L	364	ASP	-1	-0.854	-0.899	29.150	-9.288	-9.288	0.000	0.000	0.000	0.000
359	L	365	LYS	1	0.842	0.920	24.449	12.521	12.521	0.000	0.000	0.000	0.000
360	L	366	ASP	-1	-0.877	-0.934	29.141	-9.761	-9.761	0.000	0.000	0.000	0.000
361	L	367	HIS	1	0.765	0.874	32.215	9.111	9.111	0.000	0.000	0.000	0.000
362	L	368	TYR	0	-0.041	-0.047	25.209	0.104	0.104	0.000	0.000	0.000	0.000
363	L	369	SER	0	0.076	0.042	27.878	-0.309	-0.309	0.000	0.000	0.000	0.000
364	L	370	TRP	0	0.042	0.029	30.126	0.360	0.360	0.000	0.000	0.000	0.000
365	L	371	MET	0	-0.079	0.016	27.448	0.201	0.201	0.000	0.000	0.000	0.000
366	L	372	LYS	1	0.905	0.983	31.474	8.394	8.394	0.000	0.000	0.000	0.000
367	L	373	ALA	0	0.028	0.003	30.165	-0.363	-0.363	0.000	0.000	0.000	0.000
368	L	374	PRO	0	-0.017	-0.005	29.978	0.203	0.203	0.000	0.000	0.000	0.000
369	L	375	ARG	1	0.747	0.876	27.054	10.526	10.526	0.000	0.000	0.000	0.000
370	L	376	TYR	0	0.070	0.033	31.398	0.325	0.325	0.000	0.000	0.000	0.000
371	L	377	LYS	1	0.967	0.993	33.095	8.746	8.746	0.000	0.000	0.000	0.000
372	L	378	GLY	0	0.019	0.014	33.451	-0.067	-0.067	0.000	0.000	0.000	0.000
373	L	379	LYS	1	0.873	0.940	28.224	9.866	9.866	0.000	0.000	0.000	0.000
374	L	380	ALA	0	0.096	0.058	25.275	0.244	0.244	0.000	0.000	0.000	0.000
375	L	381	MET	0	-0.052	-0.019	25.957	-0.114	-0.114	0.000	0.000	0.000	0.000
376	L	382	GLU	-1	-0.737	-0.828	19.612	-16.246	-16.246	0.000	0.000	0.000	0.000
377	L	383	VAL	0	-0.072	-0.027	23.861	0.471	0.471	0.000	0.000	0.000	0.000
378	L	384	GLY	0	0.077	0.048	24.275	-0.436	-0.436	0.000	0.000	0.000	0.000
379	L	385	PRO	0	-0.002	0.002	21.883	0.102	0.102	0.000	0.000	0.000	0.000
380	L	386	LEU	0	-0.019	0.012	17.913	0.240	0.240	0.000	0.000	0.000	0.000
381	L	387	ALA	0	-0.003	0.002	21.889	0.216	0.216	0.000	0.000	0.000	0.000
382	L	388	ARG	1	0.747	0.852	24.810	11.534	11.534	0.000	0.000	0.000	0.000
383	L	389	THR	0	0.005	-0.010	22.496	0.373	0.373	0.000	0.000	0.000	0.000
384	L	390	PHE	0	-0.009	-0.014	19.222	0.266	0.266	0.000	0.000	0.000	0.000
385	L	391	ILE	0	-0.028	-0.007	25.083	0.342	0.342	0.000	0.000	0.000	0.000
386	L	392	ALA	0	-0.004	-0.005	28.489	0.419	0.419	0.000	0.000	0.000	0.000
387	L	393	TYR	0	-0.103	-0.078	25.706	0.368	0.368	0.000	0.000	0.000	0.000
388	L	394	ALA	0	-0.007	-0.003	27.675	0.232	0.232	0.000	0.000	0.000	0.000
389	L	395	LYS	1	0.846	0.929	29.315	9.620	9.620	0.000	0.000	0.000	0.000
390	L	396	GLY	0	0.004	0.014	31.345	0.322	0.322	0.000	0.000	0.000	0.000
391	L	397	GLN	0	-0.024	-0.016	31.411	0.077	0.077	0.000	0.000	0.000	0.000
392	L	398	PRO	0	0.046	0.005	31.430	-0.338	-0.338	0.000	0.000	0.000	0.000
393	L	399	ASP	-1	-0.832	-0.899	31.475	-9.585	-9.585	0.000	0.000	0.000	0.000
394	L	400	PHE	0	0.040	0.001	26.262	-0.365	-0.365	0.000	0.000	0.000	0.000
395	L	401	LYS	1	0.879	0.935	26.937	10.349	10.349	0.000	0.000	0.000	0.000
396	L	402	LYS	1	0.845	0.920	27.590	9.116	9.116	0.000	0.000	0.000	0.000
397	L	403	VAL	0	0.000	0.000	24.448	-0.341	-0.341	0.000	0.000	0.000	0.000
398	L	404	VAL	0	0.018	0.009	21.922	-0.651	-0.651	0.000	0.000	0.000	0.000
399	L	405	ASP	-1	-0.763	-0.851	22.118	-12.636	-12.636	0.000	0.000	0.000	0.000
400	L	406	MET	0	-0.045	-0.003	23.087	-0.594	-0.594	0.000	0.000	0.000	0.000
401	L	407	VAL	0	0.036	0.009	18.265	-0.541	-0.541	0.000	0.000	0.000	0.000
402	L	408	LEU	0	-0.014	-0.010	18.157	-0.917	-0.917	0.000	0.000	0.000	0.000
403	L	409	GLY	0	0.037	0.025	18.422	-0.668	-0.668	0.000	0.000	0.000	0.000
404	L	410	LYS	1	0.831	0.914	19.468	15.070	15.070	0.000	0.000	0.000	0.000
405	L	411	LEU	0	0.008	-0.005	14.089	-0.560	-0.560	0.000	0.000	0.000	0.000
406	L	412	SER	0	-0.038	-0.008	14.793	-1.015	-1.015	0.000	0.000	0.000	0.000
407	L	413	VAL	0	-0.041	-0.010	12.777	-1.064	-1.064	0.000	0.000	0.000	0.000
408	L	414	PRO	0	0.027	0.003	14.956	1.100	1.100	0.000	0.000	0.000	0.000
409	L	415	ALA	0	0.082	0.027	17.243	-0.466	-0.466	0.000	0.000	0.000	0.000
410	L	416	THR	0	-0.001	-0.008	15.569	-0.179	-0.179	0.000	0.000	0.000	0.000
411	L	417	ALA	0	0.018	0.018	12.932	-0.519	-0.519	0.000	0.000	0.000	0.000
412	L	418	LEU	0	0.006	0.013	13.892	-1.096	-1.096	0.000	0.000	0.000	0.000
413	L	419	HIS	0	0.014	0.013	16.549	-0.287	-0.287	0.000	0.000	0.000	0.000
414	L	420	SER	0	-0.027	-0.015	11.449	-0.963	-0.963	0.000	0.000	0.000	0.000
415	L	421	THR	0	0.031	0.001	11.009	2.154	2.154	0.000	0.000	0.000	0.000
416	L	422	LEU	0	-0.009	0.018	10.143	1.279	1.279	0.000	0.000	0.000	0.000
417	L	423	GLY	0	0.036	0.014	12.338	1.524	1.524	0.000	0.000	0.000	0.000
418	L	424	ARG	1	0.773	0.864	14.776	19.947	19.947	0.000	0.000	0.000	0.000
419	L	425	THR	0	-0.049	-0.035	14.647	1.369	1.369	0.000	0.000	0.000	0.000
420	L	426	ALA	0	-0.006	-0.012	16.122	0.965	0.965	0.000	0.000	0.000	0.000
421	L	427	ALA	0	0.018	0.005	17.856	0.967	0.967	0.000	0.000	0.000	0.000
422	L	428	ARG	1	0.819	0.911	19.204	16.153	16.153	0.000	0.000	0.000	0.000
423	L	429	GLY	0	0.046	0.036	21.214	0.695	0.695	0.000	0.000	0.000	0.000
424	L	430	ILE	0	-0.006	-0.011	20.487	0.666	0.666	0.000	0.000	0.000	0.000
425	L	431	GLU	-1	-0.725	-0.850	23.982	-11.440	-11.440	0.000	0.000	0.000	0.000
426	L	432	THR	0	-0.019	-0.029	25.492	0.603	0.603	0.000	0.000	0.000	0.000
427	L	433	ALA	0	0.023	0.009	26.625	0.459	0.459	0.000	0.000	0.000	0.000
428	L	434	ILE	0	-0.023	0.009	27.590	0.442	0.442	0.000	0.000	0.000	0.000
429	L	435	VAL	0	-0.006	0.001	30.437	0.424	0.424	0.000	0.000	0.000	0.000
430	L	437	ALA	0	-0.037	-0.007	32.505	0.304	0.304	0.000	0.000	0.000	0.000
431	L	438	ASN	0	-0.051	-0.026	34.142	0.542	0.542	0.000	0.000	0.000	0.000
432	L	439	MET	0	-0.002	0.015	35.524	0.219	0.219	0.000	0.000	0.000	0.000
433	L	440	GLU	-1	-0.899	-0.959	38.155	-7.436	-7.436	0.000	0.000	0.000	0.000
434	L	441	LYS	1	0.866	0.933	38.607	8.427	8.427	0.000	0.000	0.000	0.000
435	L	442	TRP	0	0.021	-0.013	35.055	0.133	0.133	0.000	0.000	0.000	0.000
436	L	443	ILE	0	0.002	-0.001	40.615	0.183	0.183	0.000	0.000	0.000	0.000
437	L	444	LYS	1	0.880	0.956	43.892	6.874	6.874	0.000	0.000	0.000	0.000
438	L	445	GLU	-1	-0.899	-0.948	44.676	-6.993	-6.993	0.000	0.000	0.000	0.000
439	L	446	MET	0	-0.011	-0.007	46.039	0.136	0.136	0.000	0.000	0.000	0.000
440	L	447	ALA	0	-0.040	-0.021	48.022	0.141	0.141	0.000	0.000	0.000	0.000
441	L	448	ASP	-1	-0.878	-0.943	49.925	-6.239	-6.239	0.000	0.000	0.000	0.000
442	L	449	SER	0	-0.060	-0.037	50.848	0.167	0.167	0.000	0.000	0.000	0.000
443	L	450	GLY	0	0.004	-0.010	51.838	0.119	0.119	0.000	0.000	0.000	0.000
444	L	451	ALA	0	-0.046	-0.019	53.422	0.112	0.112	0.000	0.000	0.000	0.000
445	L	452	LYS	1	0.899	0.970	55.752	5.539	5.539	0.000	0.000	0.000	0.000
446	L	453	ASP	-1	-0.828	-0.912	56.452	-5.510	-5.510	0.000	0.000	0.000	0.000
447	L	454	ASN	0	0.020	0.016	55.619	-0.090	-0.090	0.000	0.000	0.000	0.000
448	L	455	THR	0	-0.027	-0.035	55.689	-0.048	-0.048	0.000	0.000	0.000	0.000
449	L	456	LEU	0	-0.009	-0.008	50.393	-0.130	-0.130	0.000	0.000	0.000	0.000
450	L	457	CYS	0	-0.076	-0.038	52.520	-0.151	-0.151	0.000	0.000	0.000	0.000
451	L	458	ALA	0	0.012	0.025	54.518	0.125	0.125	0.000	0.000	0.000	0.000
452	L	459	LYS	1	0.956	0.961	56.418	5.088	5.088	0.000	0.000	0.000	0.000
453	L	460	TRP	0	-0.013	-0.016	55.290	-0.032	-0.032	0.000	0.000	0.000	0.000
454	L	461	GLU	-1	-0.917	-0.954	58.313	-5.119	-5.119	0.000	0.000	0.000	0.000
455	L	462	MET	0	-0.034	-0.013	55.225	-0.132	-0.132	0.000	0.000	0.000	0.000
456	L	463	PRO	0	0.032	0.023	55.547	0.119	0.119	0.000	0.000	0.000	0.000
457	L	464	GLU	-1	-0.882	-0.952	57.923	-5.388	-5.388	0.000	0.000	0.000	0.000
458	L	465	GLU	-1	-0.878	-0.942	56.548	-5.620	-5.620	0.000	0.000	0.000	0.000
459	L	466	SER	0	-0.035	-0.031	53.255	0.025	0.025	0.000	0.000	0.000	0.000
460	L	467	LYS	1	0.883	0.948	48.420	6.483	6.483	0.000	0.000	0.000	0.000
461	L	468	GLY	0	0.021	0.022	47.622	0.087	0.087	0.000	0.000	0.000	0.000
462	L	469	VAL	0	-0.024	-0.021	41.205	-0.098	-0.098	0.000	0.000	0.000	0.000
463	L	470	GLY	0	0.005	0.009	42.207	0.087	0.087	0.000	0.000	0.000	0.000
464	L	471	LEU	0	-0.042	-0.017	37.769	-0.199	-0.199	0.000	0.000	0.000	0.000
465	L	472	ALA	0	0.028	0.005	36.369	0.178	0.178	0.000	0.000	0.000	0.000
466	L	473	ASP	-1	-0.729	-0.851	30.359	-10.625	-10.625	0.000	0.000	0.000	0.000
467	L	474	ALA	0	0.054	0.043	31.492	0.014	0.014	0.000	0.000	0.000	0.000
468	L	475	PRO	0	0.032	0.012	28.484	-0.297	-0.297	0.000	0.000	0.000	0.000
469	L	476	ARG	1	0.780	0.839	25.587	11.530	11.530	0.000	0.000	0.000	0.000
470	L	477	GLY	0	0.026	-0.011	26.337	-0.390	-0.390	0.000	0.000	0.000	0.000
471	L	478	SER	0	0.031	-0.001	28.518	0.286	0.286	0.000	0.000	0.000	0.000
472	L	479	LEU	0	-0.063	-0.019	31.437	-0.124	-0.124	0.000	0.000	0.000	0.000
473	L	480	SER	0	-0.006	-0.001	34.110	0.238	0.238	0.000	0.000	0.000	0.000
474	L	481	HIS	0	0.003	-0.001	37.369	-0.298	-0.298	0.000	0.000	0.000	0.000
475	L	482	TRP	0	0.024	-0.005	38.150	0.228	0.228	0.000	0.000	0.000	0.000
476	L	483	ILE	0	0.006	0.006	43.055	0.013	0.013	0.000	0.000	0.000	0.000
477	L	484	ARG	1	0.845	0.910	46.673	6.638	6.638	0.000	0.000	0.000	0.000
478	L	485	ILE	0	0.000	-0.008	49.739	-0.033	-0.033	0.000	0.000	0.000	0.000
479	L	486	LYS	1	0.961	0.978	53.006	5.911	5.911	0.000	0.000	0.000	0.000
480	L	487	GLY	0	0.038	0.039	56.187	-0.045	-0.045	0.000	0.000	0.000	0.000
481	L	488	LYS	1	0.879	0.942	57.344	5.243	5.243	0.000	0.000	0.000	0.000
482	L	489	LYS	1	0.888	0.948	54.830	5.680	5.680	0.000	0.000	0.000	0.000
483	L	490	ILE	0	0.003	0.007	48.182	-0.031	-0.031	0.000	0.000	0.000	0.000
484	L	491	ASP	-1	-0.917	-0.960	50.922	-6.106	-6.106	0.000	0.000	0.000	0.000
485	L	492	ASN	0	0.017	-0.001	45.112	-0.100	-0.100	0.000	0.000	0.000	0.000
486	L	493	PHE	0	0.038	0.004	42.142	0.063	0.063	0.000	0.000	0.000	0.000
487	L	494	GLN	0	-0.035	-0.001	40.340	-0.259	-0.259	0.000	0.000	0.000	0.000
488	L	495	LEU	0	-0.037	-0.037	36.940	0.043	0.043	0.000	0.000	0.000	0.000
489	L	496	VAL	0	0.041	0.034	33.137	-0.179	-0.179	0.000	0.000	0.000	0.000
490	L	497	VAL	0	0.009	0.003	31.311	-0.035	-0.035	0.000	0.000	0.000	0.000
491	L	498	PRO	0	0.013	0.025	28.383	-0.220	-0.220	0.000	0.000	0.000	0.000
492	L	499	SER	0	0.036	-0.005	26.111	-0.210	-0.210	0.000	0.000	0.000	0.000
493	L	500	THR	0	0.004	-0.022	26.623	-0.247	-0.247	0.000	0.000	0.000	0.000
494	L	501	TRP	0	-0.028	-0.001	27.299	-0.108	-0.108	0.000	0.000	0.000	0.000
495	L	502	ASN	0	0.017	-0.012	22.588	-0.216	-0.216	0.000	0.000	0.000	0.000
496	L	503	LEU	0	-0.026	-0.019	21.348	-0.629	-0.629	0.000	0.000	0.000	0.000
497	L	504	GLY	0	0.105	0.078	24.249	0.137	0.137	0.000	0.000	0.000	0.000
498	L	505	PRO	0	-0.041	0.002	25.546	-0.606	-0.606	0.000	0.000	0.000	0.000
499	L	506	ARG	1	0.831	0.899	22.291	13.143	13.143	0.000	0.000	0.000	0.000
500	L	507	GLY	0	0.056	0.041	27.669	0.372	0.372	0.000	0.000	0.000	0.000
501	L	508	PRO	0	0.009	-0.010	30.571	-0.114	-0.114	0.000	0.000	0.000	0.000
502	L	509	GLN	0	-0.082	-0.047	30.515	0.301	0.301	0.000	0.000	0.000	0.000
503	L	510	GLY	0	0.019	0.022	28.794	-0.104	-0.104	0.000	0.000	0.000	0.000
504	L	511	ASP	-1	-0.874	-0.928	26.060	-11.370	-11.370	0.000	0.000	0.000	0.000
505	L	512	LYS	1	0.906	0.944	19.628	15.235	15.235	0.000	0.000	0.000	0.000
506	L	513	SER	0	-0.018	-0.006	23.356	-0.093	-0.093	0.000	0.000	0.000	0.000
507	L	514	PRO	0	-0.014	-0.011	20.696	-0.673	-0.673	0.000	0.000	0.000	0.000
508	L	515	VAL	0	0.011	0.010	18.002	-0.991	-0.991	0.000	0.000	0.000	0.000
509	L	516	GLU	-1	-0.716	-0.837	17.477	-14.068	-14.068	0.000	0.000	0.000	0.000
510	L	517	GLU	-1	-0.880	-0.945	17.800	-16.309	-16.309	0.000	0.000	0.000	0.000
511	L	518	ALA	0	-0.053	-0.018	14.820	-1.076	-1.076	0.000	0.000	0.000	0.000
512	L	519	LEU	0	0.017	0.002	13.146	-2.028	-2.028	0.000	0.000	0.000	0.000
513	L	520	ILE	0	-0.029	0.008	12.706	-1.578	-1.578	0.000	0.000	0.000	0.000
514	L	521	GLY	0	-0.008	-0.001	10.759	-0.740	-0.740	0.000	0.000	0.000	0.000
515	L	522	THR	0	-0.042	-0.033	8.277	-4.547	-4.547	0.000	0.000	0.000	0.000
517	L	524	ILE	0	0.015	0.005	6.794	0.460	0.460	0.000	0.000	0.000	0.000
518	L	525	ALA	0	-0.022	-0.012	6.302	0.879	0.879	0.000	0.000	0.000	0.000
519	L	526	ASP	-1	-0.807	-0.905	8.354	-19.837	-19.837	0.000	0.000	0.000	0.000
520	L	527	PRO	0	0.009	0.007	11.887	0.300	0.300	0.000	0.000	0.000	0.000
521	L	528	LYS	1	0.954	0.984	14.288	18.710	18.710	0.000	0.000	0.000	0.000
522	L	529	ARG	1	0.722	0.852	13.273	22.508	22.508	0.000	0.000	0.000	0.000
523	L	530	PRO	0	0.086	0.061	12.154	-2.044	-2.044	0.000	0.000	0.000	0.000
524	L	531	VAL	0	-0.020	-0.011	9.399	1.057	1.057	0.000	0.000	0.000	0.000
525	L	532	GLU	-1	-0.802	-0.918	6.744	-34.845	-34.845	0.000	0.000	0.000	0.000
526	L	533	ILE	0	0.047	0.016	9.767	0.545	0.545	0.000	0.000	0.000	0.000
527	L	534	LEU	0	-0.014	-0.006	13.055	1.041	1.041	0.000	0.000	0.000	0.000
528	L	535	ARG	1	0.754	0.886	6.364	37.093	37.093	0.000	0.000	0.000	0.000
529	L	536	THR	0	0.058	0.012	11.436	0.683	0.683	0.000	0.000	0.000	0.000
530	L	537	VAL	0	0.012	0.014	13.398	1.402	1.402	0.000	0.000	0.000	0.000
531	L	538	HIS	1	0.813	0.866	16.169	18.686	18.686	0.000	0.000	0.000	0.000
532	L	539	ALA	0	0.055	0.050	15.054	1.073	1.073	0.000	0.000	0.000	0.000
533	L	540	PHE	0	-0.015	-0.015	16.583	0.795	0.795	0.000	0.000	0.000	0.000
534	L	541	ASP	-1	-0.858	-0.908	20.008	-12.575	-12.575	0.000	0.000	0.000	0.000
535	L	542	PRO	0	-0.033	-0.012	20.619	0.735	0.735	0.000	0.000	0.000	0.000
536	L	543	CYS	0	-0.039	-0.039	23.545	0.293	0.293	0.000	0.000	0.000	0.000
537	L	544	ILE	0	0.006	0.002	25.087	0.299	0.299	0.000	0.000	0.000	0.000
538	L	545	ALA	0	0.008	0.018	28.917	0.325	0.325	0.000	0.000	0.000	0.000
539	L	547	GLY	0	0.032	0.001	29.955	0.235	0.235	0.000	0.000	0.000	0.000
540	L	548	VAL	0	-0.051	-0.022	30.914	0.161	0.161	0.000	0.000	0.000	0.000
541	L	549	HIS	0	0.041	0.016	33.291	0.821	0.821	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:7:THR)