FMO DATABASE

FMODB ID: RLQ28

Calculation Name: 2GEP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: siroheme | iron/sulfur cluster | sulfite ion

Ligand 3-letter code: SRM | SF4 | SO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GEP

Chain ID: A

ChEMBL ID:

UniProt ID: P17846

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	472
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9447426.598818
FMO2-HF: Nuclear repulsion	9262635.57936
FMO2-HF: Total energy	-184791.019458
FMO2-MP2: Total energy	-185331.361749

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:81:LEU)

Summations of interaction energy for fragment #1(A:81:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
120.66	131.613	4.152	-5.166	-9.938	-0.058

Interaction energy analysis for fragmet #1(A:81:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.902

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	83	ARG	1	0.853	0.910	2.677	37.770	40.279	0.720	-0.447	-2.782	-0.007
4	A	84	CYS	0	0.008	0.036	4.318	1.201	1.284	0.001	-0.021	-0.064	0.000
41	A	121	GLN	0	0.001	-0.014	2.869	-7.016	-4.421	0.730	-1.141	-2.184	-0.014
42	A	122	PHE	0	0.059	0.050	4.048	2.730	3.055	-0.001	-0.078	-0.246	0.000
43	A	123	HIS	0	0.022	0.000	2.313	-24.692	-20.356	2.700	-3.257	-3.779	-0.036
44	A	124	GLY	0	0.055	0.023	3.756	5.124	5.282	0.000	-0.043	-0.115	0.000
45	A	125	ILE	0	0.010	0.014	3.299	5.762	6.277	0.007	-0.145	-0.377	-0.001
46	A	126	LEU	0	0.039	0.029	4.897	-2.307	-2.277	-0.001	0.000	-0.028	0.000
68	A	148	ALA	0	-0.063	-0.049	4.401	-1.536	-1.428	-0.001	-0.010	-0.097	0.000
337	A	435	VAL	0	-0.013	-0.028	4.799	-0.396	-0.336	-0.001	-0.004	-0.055	0.000
341	A	439	THR	0	-0.012	-0.020	4.304	-1.358	-1.247	-0.001	-0.015	-0.094	0.000
342	A	440	CYS	0	-0.067	-0.013	5.126	-5.179	-5.056	-0.001	-0.005	-0.117	0.000
5	A	85	ARG	1	0.758	0.860	8.096	17.878	17.878	0.000	0.000	0.000	0.000
6	A	86	LEU	0	-0.009	-0.011	10.854	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	87	PRO	0	0.059	0.036	13.124	0.131	0.131	0.000	0.000	0.000	0.000
8	A	88	GLY	0	0.004	-0.005	15.773	0.420	0.420	0.000	0.000	0.000	0.000
9	A	89	GLY	0	-0.011	0.004	14.322	0.439	0.439	0.000	0.000	0.000	0.000
10	A	90	VAL	0	-0.036	-0.003	15.376	-0.295	-0.295	0.000	0.000	0.000	0.000
11	A	91	ILE	0	-0.038	-0.019	13.760	-0.836	-0.836	0.000	0.000	0.000	0.000
12	A	92	THR	0	0.064	0.027	17.494	0.532	0.532	0.000	0.000	0.000	0.000
13	A	93	THR	0	0.080	0.037	19.243	-0.956	-0.956	0.000	0.000	0.000	0.000
14	A	94	LYS	1	0.953	0.987	20.286	13.515	13.515	0.000	0.000	0.000	0.000
15	A	95	GLN	0	-0.009	-0.006	16.126	-0.530	-0.530	0.000	0.000	0.000	0.000
16	A	96	TRP	0	0.058	0.024	14.275	-1.607	-1.607	0.000	0.000	0.000	0.000
17	A	97	GLN	0	0.032	0.001	16.147	-0.683	-0.683	0.000	0.000	0.000	0.000
18	A	98	ALA	0	-0.017	0.009	16.178	-0.307	-0.307	0.000	0.000	0.000	0.000
19	A	99	ILE	0	-0.023	-0.023	11.448	-1.491	-1.491	0.000	0.000	0.000	0.000
20	A	100	ASP	-1	-0.809	-0.887	11.950	-20.387	-20.387	0.000	0.000	0.000	0.000
21	A	101	LYS	1	0.901	0.941	14.144	16.240	16.240	0.000	0.000	0.000	0.000
22	A	102	PHE	0	-0.020	-0.026	7.373	-0.905	-0.905	0.000	0.000	0.000	0.000
23	A	103	ALA	0	0.006	-0.008	9.434	-1.600	-1.600	0.000	0.000	0.000	0.000
24	A	104	GLY	0	0.005	0.012	10.488	-0.823	-0.823	0.000	0.000	0.000	0.000
25	A	105	GLU	-1	-0.850	-0.889	13.610	-17.359	-17.359	0.000	0.000	0.000	0.000
26	A	106	ASN	0	-0.067	-0.033	10.109	0.284	0.284	0.000	0.000	0.000	0.000
27	A	107	THR	0	-0.079	-0.062	6.870	-4.633	-4.633	0.000	0.000	0.000	0.000
28	A	108	ILE	0	0.009	-0.002	7.515	1.870	1.870	0.000	0.000	0.000	0.000
29	A	109	TYR	0	-0.006	-0.018	7.209	0.582	0.582	0.000	0.000	0.000	0.000
30	A	110	GLY	0	0.048	0.046	9.803	1.436	1.436	0.000	0.000	0.000	0.000
31	A	111	SER	0	-0.008	-0.005	9.607	0.793	0.793	0.000	0.000	0.000	0.000
32	A	112	ILE	0	-0.024	-0.006	8.659	-3.769	-3.769	0.000	0.000	0.000	0.000
33	A	113	ARG	1	0.689	0.835	6.336	25.941	25.941	0.000	0.000	0.000	0.000
34	A	114	LEU	0	0.036	0.019	7.818	-2.361	-2.361	0.000	0.000	0.000	0.000
35	A	115	THR	0	-0.073	-0.055	5.806	-0.785	-0.785	0.000	0.000	0.000	0.000
36	A	116	ASN	0	0.027	0.013	8.967	0.622	0.622	0.000	0.000	0.000	0.000
37	A	117	ARG	1	0.760	0.864	9.191	19.462	19.462	0.000	0.000	0.000	0.000
38	A	118	GLN	0	0.062	0.032	11.184	-0.435	-0.435	0.000	0.000	0.000	0.000
39	A	119	THR	0	0.024	-0.007	7.257	-0.350	-0.350	0.000	0.000	0.000	0.000
40	A	120	PHE	0	0.068	0.048	8.120	-0.447	-0.447	0.000	0.000	0.000	0.000
47	A	127	LYS	1	0.986	0.979	7.539	32.442	32.442	0.000	0.000	0.000	0.000
48	A	128	LYS	1	0.954	0.971	8.405	23.544	23.544	0.000	0.000	0.000	0.000
49	A	129	ASN	0	0.011	0.001	8.496	3.371	3.371	0.000	0.000	0.000	0.000
50	A	130	VAL	0	0.011	0.008	5.901	-0.753	-0.753	0.000	0.000	0.000	0.000
51	A	131	LYS	1	0.990	1.003	8.484	21.287	21.287	0.000	0.000	0.000	0.000
52	A	132	PRO	0	0.052	0.031	11.835	0.065	0.065	0.000	0.000	0.000	0.000
53	A	133	VAL	0	-0.009	0.010	7.157	0.530	0.530	0.000	0.000	0.000	0.000
54	A	134	HIS	0	-0.005	-0.019	8.377	-0.307	-0.307	0.000	0.000	0.000	0.000
55	A	135	GLN	0	0.006	0.007	12.199	1.074	1.074	0.000	0.000	0.000	0.000
56	A	136	MET	0	-0.034	0.013	11.083	1.372	1.372	0.000	0.000	0.000	0.000
57	A	137	LEU	0	0.021	0.002	8.937	0.821	0.821	0.000	0.000	0.000	0.000
58	A	138	HIS	0	0.047	0.031	13.665	1.066	1.066	0.000	0.000	0.000	0.000
59	A	139	SER	0	-0.046	-0.021	16.527	1.147	1.147	0.000	0.000	0.000	0.000
60	A	140	VAL	0	-0.068	-0.047	15.917	1.079	1.079	0.000	0.000	0.000	0.000
61	A	141	GLY	0	0.021	0.019	18.156	0.428	0.428	0.000	0.000	0.000	0.000
62	A	142	LEU	0	-0.025	-0.010	12.658	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	143	ASP	-1	-0.790	-0.876	12.355	-20.070	-20.070	0.000	0.000	0.000	0.000
64	A	144	ALA	0	0.026	-0.007	7.031	-1.032	-1.032	0.000	0.000	0.000	0.000
65	A	145	LEU	0	0.011	0.018	8.649	-1.811	-1.811	0.000	0.000	0.000	0.000
66	A	146	ALA	0	0.042	0.013	11.130	0.157	0.157	0.000	0.000	0.000	0.000
67	A	147	THR	0	-0.016	-0.002	6.128	-0.639	-0.639	0.000	0.000	0.000	0.000
69	A	149	ASN	0	0.071	0.030	6.176	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.795	-0.883	9.622	-19.435	-19.435	0.000	0.000	0.000	0.000
71	A	151	MET	0	0.076	0.049	12.385	0.835	0.835	0.000	0.000	0.000	0.000
72	A	152	ASN	0	0.070	0.039	13.347	-0.296	-0.296	0.000	0.000	0.000	0.000
73	A	153	ARG	1	0.745	0.878	6.863	24.728	24.728	0.000	0.000	0.000	0.000
74	A	154	ASN	0	0.019	-0.004	9.963	1.028	1.028	0.000	0.000	0.000	0.000
75	A	155	VAL	0	0.003	0.028	11.835	0.071	0.071	0.000	0.000	0.000	0.000
76	A	156	LEU	0	-0.028	-0.007	12.993	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	157	CYS	0	0.040	0.014	16.658	0.724	0.724	0.000	0.000	0.000	0.000
78	A	158	THR	0	0.004	0.010	19.593	-0.345	-0.345	0.000	0.000	0.000	0.000
79	A	159	SER	0	0.009	0.005	18.671	0.135	0.135	0.000	0.000	0.000	0.000
80	A	160	ASN	0	0.000	-0.007	21.222	0.358	0.358	0.000	0.000	0.000	0.000
81	A	161	PRO	0	0.034	0.045	24.686	0.122	0.122	0.000	0.000	0.000	0.000
82	A	162	TYR	0	0.005	-0.008	27.407	0.026	0.026	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.813	-0.885	30.945	-8.126	-8.126	0.000	0.000	0.000	0.000
84	A	164	SER	0	-0.019	-0.020	29.445	-0.284	-0.284	0.000	0.000	0.000	0.000
85	A	165	GLN	0	-0.004	-0.021	29.341	-0.475	-0.475	0.000	0.000	0.000	0.000
86	A	166	LEU	0	0.017	0.012	29.709	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	167	HIS	0	-0.055	-0.039	21.341	-0.424	-0.424	0.000	0.000	0.000	0.000
88	A	168	ALA	0	0.011	0.018	25.251	-0.380	-0.380	0.000	0.000	0.000	0.000
89	A	169	GLU	-1	-0.759	-0.889	26.261	-9.366	-9.366	0.000	0.000	0.000	0.000
90	A	170	ALA	0	0.013	0.004	24.819	-0.196	-0.196	0.000	0.000	0.000	0.000
91	A	171	TYR	0	-0.004	-0.008	19.022	-0.271	-0.271	0.000	0.000	0.000	0.000
92	A	172	GLU	-1	-0.878	-0.932	22.094	-10.492	-10.492	0.000	0.000	0.000	0.000
93	A	173	TRP	0	0.050	0.009	24.002	-0.326	-0.326	0.000	0.000	0.000	0.000
94	A	174	ALA	0	0.008	0.001	19.146	-0.250	-0.250	0.000	0.000	0.000	0.000
95	A	175	LYS	1	0.855	0.906	19.176	12.642	12.642	0.000	0.000	0.000	0.000
96	A	176	LYS	1	0.886	0.945	20.251	9.939	9.939	0.000	0.000	0.000	0.000
97	A	177	ILE	0	0.007	0.006	19.596	-0.129	-0.129	0.000	0.000	0.000	0.000
98	A	178	SER	0	-0.066	-0.038	15.928	-0.719	-0.719	0.000	0.000	0.000	0.000
99	A	179	GLU	-1	-0.792	-0.878	17.606	-14.868	-14.868	0.000	0.000	0.000	0.000
100	A	180	HIS	0	-0.058	-0.034	20.005	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	181	LEU	0	-0.060	-0.034	18.684	0.115	0.115	0.000	0.000	0.000	0.000
102	A	182	LEU	0	-0.035	-0.007	14.689	-0.917	-0.917	0.000	0.000	0.000	0.000
103	A	183	PRO	0	-0.074	-0.042	15.205	0.476	0.476	0.000	0.000	0.000	0.000
104	A	184	ARG	1	0.893	0.926	18.416	12.083	12.083	0.000	0.000	0.000	0.000
105	A	185	THR	-1	-0.966	-0.976	18.223	-15.184	-15.184	0.000	0.000	0.000	0.000
106	A	204	GLU	-1	-0.750	-0.842	20.122	-14.267	-14.267	0.000	0.000	0.000	0.000
107	A	205	PRO	0	-0.009	-0.014	23.882	0.093	0.093	0.000	0.000	0.000	0.000
108	A	206	ILE	0	0.034	0.033	22.674	0.142	0.142	0.000	0.000	0.000	0.000
109	A	207	LEU	0	0.019	-0.006	17.272	0.035	0.035	0.000	0.000	0.000	0.000
110	A	208	GLY	0	0.034	0.022	21.397	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	209	GLN	0	0.065	0.010	21.578	-0.766	-0.766	0.000	0.000	0.000	0.000
112	A	210	THR	0	-0.057	-0.019	21.337	-0.276	-0.276	0.000	0.000	0.000	0.000
113	A	211	TYR	0	-0.053	-0.024	16.982	-0.878	-0.878	0.000	0.000	0.000	0.000
114	A	212	LEU	0	0.034	0.027	16.762	0.690	0.690	0.000	0.000	0.000	0.000
115	A	213	PRO	0	-0.035	-0.006	17.625	-0.654	-0.654	0.000	0.000	0.000	0.000
116	A	214	ARG	1	0.857	0.917	12.563	17.221	17.221	0.000	0.000	0.000	0.000
117	A	215	LYS	1	0.878	0.966	8.783	23.632	23.632	0.000	0.000	0.000	0.000
118	A	216	PHE	0	0.046	0.023	13.367	0.480	0.480	0.000	0.000	0.000	0.000
119	A	217	LYS	1	0.884	0.947	11.136	18.288	18.288	0.000	0.000	0.000	0.000
120	A	218	THR	0	0.067	0.019	15.219	0.857	0.857	0.000	0.000	0.000	0.000
121	A	219	THR	0	-0.066	-0.053	16.773	-0.572	-0.572	0.000	0.000	0.000	0.000
122	A	220	VAL	0	0.041	0.034	19.336	0.437	0.437	0.000	0.000	0.000	0.000
123	A	221	VAL	0	-0.018	-0.015	21.750	-0.378	-0.378	0.000	0.000	0.000	0.000
124	A	222	ILE	0	0.022	0.009	24.092	0.320	0.320	0.000	0.000	0.000	0.000
125	A	223	PRO	0	0.016	0.030	26.846	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	224	PRO	0	0.026	0.034	29.380	0.036	0.036	0.000	0.000	0.000	0.000
127	A	225	GLN	0	-0.011	-0.035	24.807	0.176	0.176	0.000	0.000	0.000	0.000
128	A	226	ASN	0	0.042	0.003	22.997	-0.375	-0.375	0.000	0.000	0.000	0.000
129	A	227	ASP	-1	-0.779	-0.882	20.485	-13.010	-13.010	0.000	0.000	0.000	0.000
130	A	228	ILE	0	-0.059	-0.033	17.733	-0.770	-0.770	0.000	0.000	0.000	0.000
131	A	229	ASP	-1	-0.748	-0.839	17.547	-14.236	-14.236	0.000	0.000	0.000	0.000
132	A	230	LEU	0	0.045	0.027	18.996	-0.483	-0.483	0.000	0.000	0.000	0.000
133	A	231	HIS	0	0.077	0.042	20.845	-0.381	-0.381	0.000	0.000	0.000	0.000
134	A	232	ALA	0	-0.066	-0.033	16.023	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	233	ASN	0	-0.077	-0.031	16.140	-1.771	-1.771	0.000	0.000	0.000	0.000
136	A	234	ASP	-1	-0.748	-0.830	17.078	-14.509	-14.509	0.000	0.000	0.000	0.000
137	A	235	MET	0	0.000	0.031	19.667	0.718	0.718	0.000	0.000	0.000	0.000
138	A	236	ASN	0	-0.007	0.015	20.506	-0.957	-0.957	0.000	0.000	0.000	0.000
139	A	237	PHE	0	0.069	0.032	22.879	0.348	0.348	0.000	0.000	0.000	0.000
140	A	238	VAL	0	0.008	-0.002	25.298	-0.239	-0.239	0.000	0.000	0.000	0.000
141	A	239	ALA	0	0.006	-0.005	27.254	0.306	0.306	0.000	0.000	0.000	0.000
142	A	240	ILE	0	0.003	0.007	29.157	0.112	0.112	0.000	0.000	0.000	0.000
143	A	241	ALA	0	0.001	0.000	32.861	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	242	GLU	-1	-0.856	-0.934	34.578	-7.353	-7.353	0.000	0.000	0.000	0.000
145	A	243	ASN	0	-0.051	-0.047	38.368	0.013	0.013	0.000	0.000	0.000	0.000
146	A	244	GLY	0	0.013	0.008	36.307	0.012	0.012	0.000	0.000	0.000	0.000
147	A	245	LYS	1	0.933	0.993	34.742	7.531	7.531	0.000	0.000	0.000	0.000
148	A	246	LEU	0	-0.039	-0.028	28.526	0.092	0.092	0.000	0.000	0.000	0.000
149	A	247	VAL	0	-0.030	-0.014	33.207	0.119	0.119	0.000	0.000	0.000	0.000
150	A	248	GLY	0	0.019	0.008	32.207	0.104	0.104	0.000	0.000	0.000	0.000
151	A	249	PHE	0	-0.058	-0.022	27.025	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	250	ASN	0	0.030	0.016	30.238	0.338	0.338	0.000	0.000	0.000	0.000
153	A	251	LEU	0	-0.018	0.003	25.923	-0.385	-0.385	0.000	0.000	0.000	0.000
154	A	252	LEU	0	0.006	-0.004	25.789	0.191	0.191	0.000	0.000	0.000	0.000
155	A	253	VAL	0	0.007	-0.009	24.105	-0.569	-0.569	0.000	0.000	0.000	0.000
156	A	254	GLY	0	-0.016	-0.019	22.719	0.238	0.238	0.000	0.000	0.000	0.000
157	A	255	GLY	0	0.050	0.037	21.209	0.210	0.210	0.000	0.000	0.000	0.000
158	A	256	GLY	0	-0.065	-0.039	17.785	-0.560	-0.560	0.000	0.000	0.000	0.000
159	A	257	LEU	0	0.012	-0.003	15.953	0.250	0.250	0.000	0.000	0.000	0.000
160	A	258	SER	0	-0.092	-0.018	14.565	0.226	0.226	0.000	0.000	0.000	0.000
161	A	259	ILE	0	0.059	0.029	16.473	0.587	0.587	0.000	0.000	0.000	0.000
162	A	260	GLU	-1	-0.797	-0.876	17.539	-14.327	-14.327	0.000	0.000	0.000	0.000
163	A	261	HIS	0	-0.012	-0.033	18.477	0.975	0.975	0.000	0.000	0.000	0.000
164	A	262	GLY	0	0.040	0.030	21.674	0.096	0.096	0.000	0.000	0.000	0.000
165	A	263	ASN	0	-0.073	-0.049	22.781	0.846	0.846	0.000	0.000	0.000	0.000
166	A	264	LYS	1	0.943	0.948	24.541	9.106	9.106	0.000	0.000	0.000	0.000
167	A	265	LYS	1	0.937	0.985	25.924	10.665	10.665	0.000	0.000	0.000	0.000
168	A	266	THR	0	-0.076	-0.027	20.734	-0.374	-0.374	0.000	0.000	0.000	0.000
169	A	267	TYR	0	0.120	0.051	22.766	0.242	0.242	0.000	0.000	0.000	0.000
170	A	268	ALA	0	-0.032	0.015	20.622	-0.422	-0.422	0.000	0.000	0.000	0.000
171	A	269	ARG	1	0.796	0.862	21.600	10.765	10.765	0.000	0.000	0.000	0.000
172	A	270	THR	0	0.057	0.032	22.210	-0.537	-0.537	0.000	0.000	0.000	0.000
173	A	271	ALA	0	-0.034	-0.018	23.202	0.004	0.004	0.000	0.000	0.000	0.000
174	A	272	SER	0	0.010	-0.001	25.043	0.233	0.233	0.000	0.000	0.000	0.000
175	A	273	GLU	-1	-0.810	-0.889	28.368	-9.030	-9.030	0.000	0.000	0.000	0.000
176	A	274	PHE	0	-0.024	-0.014	28.703	0.077	0.077	0.000	0.000	0.000	0.000
177	A	275	GLY	0	0.045	0.006	32.017	0.306	0.306	0.000	0.000	0.000	0.000
178	A	276	TYR	0	-0.004	-0.004	32.219	-0.291	-0.291	0.000	0.000	0.000	0.000
179	A	277	LEU	0	-0.022	-0.006	29.361	0.078	0.078	0.000	0.000	0.000	0.000
180	A	278	PRO	0	0.060	0.034	33.196	-0.174	-0.174	0.000	0.000	0.000	0.000
181	A	279	LEU	0	0.000	0.004	30.245	-0.216	-0.216	0.000	0.000	0.000	0.000
182	A	280	GLU	-1	-0.883	-0.935	31.331	-8.387	-8.387	0.000	0.000	0.000	0.000
183	A	281	HIS	0	0.014	0.012	32.416	-0.291	-0.291	0.000	0.000	0.000	0.000
184	A	282	THR	0	-0.037	-0.035	26.177	-0.242	-0.242	0.000	0.000	0.000	0.000
185	A	283	LEU	0	-0.011	-0.015	24.611	-0.312	-0.312	0.000	0.000	0.000	0.000
186	A	284	ALA	0	0.056	0.042	27.000	-0.255	-0.255	0.000	0.000	0.000	0.000
187	A	285	VAL	0	0.044	0.015	27.866	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	286	ALA	0	-0.014	-0.016	23.267	-0.225	-0.225	0.000	0.000	0.000	0.000
189	A	287	GLU	-1	-0.867	-0.933	24.305	-10.917	-10.917	0.000	0.000	0.000	0.000
190	A	288	ALA	0	0.034	0.045	25.863	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	289	VAL	0	0.007	0.009	23.578	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	290	VAL	0	-0.027	-0.015	20.649	-0.199	-0.199	0.000	0.000	0.000	0.000
193	A	291	THR	0	-0.036	-0.032	23.107	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	292	THR	0	0.021	0.009	25.669	0.189	0.189	0.000	0.000	0.000	0.000
195	A	293	GLN	0	0.028	0.013	20.215	0.478	0.478	0.000	0.000	0.000	0.000
196	A	294	ARG	1	0.730	0.849	22.512	10.892	10.892	0.000	0.000	0.000	0.000
197	A	295	ASP	-1	-0.762	-0.842	23.502	-10.483	-10.483	0.000	0.000	0.000	0.000
198	A	296	TRP	0	0.012	0.014	26.702	0.135	0.135	0.000	0.000	0.000	0.000
199	A	297	GLY	0	0.044	0.033	23.275	0.146	0.146	0.000	0.000	0.000	0.000
200	A	298	ASN	0	-0.030	-0.034	23.909	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	299	ARG	1	0.869	0.897	21.380	12.024	12.024	0.000	0.000	0.000	0.000
202	A	300	THR	0	-0.015	0.014	22.336	-0.386	-0.386	0.000	0.000	0.000	0.000
203	A	301	ASP	-1	-0.832	-0.915	22.190	-12.930	-12.930	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.857	0.895	13.352	17.813	17.813	0.000	0.000	0.000	0.000
205	A	303	LYS	1	0.806	0.873	18.114	12.774	12.774	0.000	0.000	0.000	0.000
206	A	304	ASN	0	0.044	0.032	19.955	0.215	0.215	0.000	0.000	0.000	0.000
207	A	305	ALA	0	-0.002	0.009	18.910	0.184	0.184	0.000	0.000	0.000	0.000
208	A	306	LYS	1	0.721	0.859	15.570	15.658	15.658	0.000	0.000	0.000	0.000
209	A	307	THR	0	0.055	-0.006	19.986	0.474	0.474	0.000	0.000	0.000	0.000
210	A	308	LYS	1	0.766	0.868	19.255	13.883	13.883	0.000	0.000	0.000	0.000
211	A	309	TYR	0	-0.006	0.000	20.544	0.314	0.314	0.000	0.000	0.000	0.000
212	A	310	THR	0	-0.037	-0.033	24.100	0.376	0.376	0.000	0.000	0.000	0.000
213	A	311	LEU	0	0.023	0.008	26.418	0.353	0.353	0.000	0.000	0.000	0.000
214	A	312	GLU	-1	-0.790	-0.862	28.035	-9.196	-9.196	0.000	0.000	0.000	0.000
215	A	313	ARG	1	0.811	0.914	27.228	10.273	10.273	0.000	0.000	0.000	0.000
216	A	314	VAL	0	-0.038	-0.012	30.429	0.224	0.224	0.000	0.000	0.000	0.000
217	A	315	GLY	0	0.059	0.048	32.214	0.297	0.297	0.000	0.000	0.000	0.000
218	A	316	VAL	0	-0.001	-0.019	30.533	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	317	GLU	-1	-0.790	-0.906	32.477	-8.203	-8.203	0.000	0.000	0.000	0.000
220	A	318	THR	0	-0.026	-0.006	34.113	0.132	0.132	0.000	0.000	0.000	0.000
221	A	319	PHE	0	-0.003	-0.016	25.499	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	320	LYS	1	0.830	0.928	31.605	7.974	7.974	0.000	0.000	0.000	0.000
223	A	321	ALA	0	0.067	0.036	32.776	0.002	0.002	0.000	0.000	0.000	0.000
224	A	322	GLU	-1	-0.779	-0.838	31.925	-8.577	-8.577	0.000	0.000	0.000	0.000
225	A	323	VAL	0	-0.045	-0.034	28.862	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	324	GLU	-1	-0.829	-0.914	31.664	-7.939	-7.939	0.000	0.000	0.000	0.000
227	A	325	ARG	1	0.809	0.866	34.637	8.365	8.365	0.000	0.000	0.000	0.000
228	A	326	ARG	1	0.692	0.820	28.922	9.713	9.713	0.000	0.000	0.000	0.000
229	A	327	ALA	0	-0.011	-0.007	31.444	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	328	GLY	0	-0.017	0.010	33.016	0.058	0.058	0.000	0.000	0.000	0.000
231	A	329	ILE	0	-0.053	-0.019	33.474	0.178	0.178	0.000	0.000	0.000	0.000
232	A	330	LYS	1	0.938	0.967	37.362	7.053	7.053	0.000	0.000	0.000	0.000
233	A	331	PHE	0	-0.033	-0.025	30.845	-0.119	-0.119	0.000	0.000	0.000	0.000
234	A	332	GLU	-1	-0.883	-0.932	36.534	-7.289	-7.289	0.000	0.000	0.000	0.000
235	A	333	PRO	0	-0.005	-0.020	36.951	-0.195	-0.195	0.000	0.000	0.000	0.000
236	A	334	ILE	0	-0.034	0.001	32.362	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	335	ARG	1	0.865	0.936	35.358	7.822	7.822	0.000	0.000	0.000	0.000
238	A	336	PRO	0	0.007	-0.005	35.209	-0.229	-0.229	0.000	0.000	0.000	0.000
239	A	337	TYR	0	-0.063	-0.053	29.245	-0.203	-0.203	0.000	0.000	0.000	0.000
240	A	338	GLU	-1	-0.914	-0.951	32.694	-8.316	-8.316	0.000	0.000	0.000	0.000
241	A	339	PHE	0	-0.022	-0.037	26.789	-0.294	-0.294	0.000	0.000	0.000	0.000
242	A	340	THR	0	0.041	0.021	29.914	0.046	0.046	0.000	0.000	0.000	0.000
243	A	341	GLY	0	0.001	0.000	27.293	0.053	0.053	0.000	0.000	0.000	0.000
244	A	342	ARG	1	0.707	0.834	21.078	11.697	11.697	0.000	0.000	0.000	0.000
245	A	343	GLY	0	0.097	0.060	21.689	-0.550	-0.550	0.000	0.000	0.000	0.000
246	A	344	ASP	-1	-0.769	-0.846	19.301	-13.879	-13.879	0.000	0.000	0.000	0.000
247	A	345	ARG	1	0.885	0.941	22.703	10.304	10.304	0.000	0.000	0.000	0.000
248	A	346	ILE	0	0.014	0.007	21.829	-0.162	-0.162	0.000	0.000	0.000	0.000
249	A	347	GLY	0	0.025	0.027	25.440	0.433	0.433	0.000	0.000	0.000	0.000
250	A	348	TRP	0	-0.059	-0.053	27.432	-0.267	-0.267	0.000	0.000	0.000	0.000
251	A	349	VAL	0	-0.022	-0.011	28.270	0.216	0.216	0.000	0.000	0.000	0.000
252	A	350	LYS	1	0.910	0.961	30.983	7.799	7.799	0.000	0.000	0.000	0.000
253	A	351	GLY	0	-0.012	-0.011	31.632	-0.130	-0.130	0.000	0.000	0.000	0.000
254	A	352	ILE	0	-0.005	-0.002	32.102	0.210	0.210	0.000	0.000	0.000	0.000
255	A	353	ASP	-1	-0.878	-0.947	34.587	-8.294	-8.294	0.000	0.000	0.000	0.000
256	A	354	ASP	-1	-0.861	-0.944	36.220	-8.365	-8.365	0.000	0.000	0.000	0.000
257	A	355	ASN	0	-0.061	-0.027	31.237	-0.417	-0.417	0.000	0.000	0.000	0.000
258	A	356	TRP	0	-0.038	-0.045	31.230	0.094	0.094	0.000	0.000	0.000	0.000
259	A	357	HIS	0	-0.003	0.004	25.848	-0.495	-0.495	0.000	0.000	0.000	0.000
260	A	358	LEU	0	0.003	0.006	25.650	0.247	0.247	0.000	0.000	0.000	0.000
261	A	359	THR	0	-0.030	-0.029	21.708	-0.681	-0.681	0.000	0.000	0.000	0.000
262	A	360	LEU	0	0.005	0.005	20.971	0.387	0.387	0.000	0.000	0.000	0.000
263	A	361	PHE	0	0.077	0.027	19.546	-0.675	-0.675	0.000	0.000	0.000	0.000
264	A	362	ILE	0	-0.043	-0.023	15.348	-0.191	-0.191	0.000	0.000	0.000	0.000
265	A	363	GLU	-1	-0.792	-0.886	16.095	-14.768	-14.768	0.000	0.000	0.000	0.000
266	A	364	ASN	0	-0.045	-0.043	12.027	-0.762	-0.762	0.000	0.000	0.000	0.000
267	A	365	GLY	0	0.051	0.024	11.385	-1.657	-1.657	0.000	0.000	0.000	0.000
268	A	366	ARG	1	0.719	0.833	6.918	27.272	27.272	0.000	0.000	0.000	0.000
269	A	367	ILE	0	0.017	0.018	12.144	1.383	1.383	0.000	0.000	0.000	0.000
270	A	368	LEU	0	-0.004	-0.025	13.084	-1.825	-1.825	0.000	0.000	0.000	0.000
271	A	369	ASP	-1	-0.792	-0.849	15.402	-14.786	-14.786	0.000	0.000	0.000	0.000
272	A	370	TYR	0	-0.013	-0.010	15.036	-0.503	-0.503	0.000	0.000	0.000	0.000
273	A	371	PRO	0	0.019	-0.010	20.858	0.466	0.466	0.000	0.000	0.000	0.000
274	A	372	ALA	0	-0.015	-0.004	24.483	0.034	0.034	0.000	0.000	0.000	0.000
275	A	373	ARG	1	0.965	0.998	19.905	13.906	13.906	0.000	0.000	0.000	0.000
276	A	374	PRO	0	0.040	0.033	21.472	-0.823	-0.823	0.000	0.000	0.000	0.000
277	A	375	LEU	0	0.028	0.002	17.954	0.059	0.059	0.000	0.000	0.000	0.000
278	A	376	LYS	1	0.785	0.885	13.703	19.371	19.371	0.000	0.000	0.000	0.000
279	A	377	THR	0	-0.011	-0.047	17.758	0.166	0.166	0.000	0.000	0.000	0.000
280	A	378	GLY	0	0.038	0.020	20.866	0.422	0.422	0.000	0.000	0.000	0.000
281	A	379	LEU	0	-0.015	-0.020	17.200	0.332	0.332	0.000	0.000	0.000	0.000
282	A	380	LEU	0	-0.054	-0.014	19.032	0.150	0.150	0.000	0.000	0.000	0.000
283	A	381	GLU	-1	-0.811	-0.906	20.867	-11.706	-11.706	0.000	0.000	0.000	0.000
284	A	382	ILE	0	0.002	-0.003	23.011	0.424	0.424	0.000	0.000	0.000	0.000
285	A	383	ALA	0	-0.024	-0.018	20.698	0.287	0.287	0.000	0.000	0.000	0.000
286	A	384	LYS	1	0.764	0.865	22.844	12.187	12.187	0.000	0.000	0.000	0.000
287	A	385	ILE	0	-0.036	-0.014	25.799	0.452	0.452	0.000	0.000	0.000	0.000
288	A	386	HIS	0	-0.042	-0.013	23.865	0.580	0.580	0.000	0.000	0.000	0.000
289	A	387	LYS	1	0.856	0.931	26.964	8.898	8.898	0.000	0.000	0.000	0.000
290	A	388	GLY	0	0.047	0.022	26.339	0.261	0.261	0.000	0.000	0.000	0.000
291	A	389	ASP	-1	-0.915	-0.951	21.240	-13.094	-13.094	0.000	0.000	0.000	0.000
292	A	390	PHE	0	-0.028	-0.025	18.039	0.318	0.318	0.000	0.000	0.000	0.000
293	A	391	ARG	1	0.926	0.951	17.829	12.025	12.025	0.000	0.000	0.000	0.000
294	A	392	ILE	0	-0.045	-0.002	11.618	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	393	THR	0	0.004	-0.030	15.231	-0.215	-0.215	0.000	0.000	0.000	0.000
296	A	394	ALA	0	-0.026	-0.016	14.571	-1.072	-1.072	0.000	0.000	0.000	0.000
297	A	395	ASN	0	-0.057	-0.050	15.149	-0.444	-0.444	0.000	0.000	0.000	0.000
298	A	396	GLN	0	-0.063	-0.030	10.386	-1.589	-1.589	0.000	0.000	0.000	0.000
299	A	397	ASN	0	0.071	0.037	13.635	-0.653	-0.653	0.000	0.000	0.000	0.000
300	A	398	LEU	0	-0.015	-0.015	15.745	-0.831	-0.831	0.000	0.000	0.000	0.000
301	A	399	ILE	0	-0.026	-0.004	18.232	0.641	0.641	0.000	0.000	0.000	0.000
302	A	400	ILE	0	-0.003	0.007	20.918	-0.465	-0.465	0.000	0.000	0.000	0.000
303	A	401	ALA	0	-0.006	-0.020	23.437	0.510	0.510	0.000	0.000	0.000	0.000
304	A	402	GLY	0	0.045	0.016	25.049	-0.092	-0.092	0.000	0.000	0.000	0.000
305	A	403	VAL	0	-0.042	-0.011	27.752	0.114	0.114	0.000	0.000	0.000	0.000
306	A	404	PRO	0	0.038	0.015	30.084	0.190	0.190	0.000	0.000	0.000	0.000
307	A	405	GLU	-1	-0.819	-0.894	33.855	-8.001	-8.001	0.000	0.000	0.000	0.000
308	A	406	SER	0	-0.031	-0.026	36.339	0.038	0.038	0.000	0.000	0.000	0.000
309	A	407	GLU	-1	-0.836	-0.916	32.083	-8.856	-8.856	0.000	0.000	0.000	0.000
310	A	408	LYS	1	0.899	0.984	31.934	8.616	8.616	0.000	0.000	0.000	0.000
311	A	409	ALA	0	0.044	0.016	31.978	-0.237	-0.237	0.000	0.000	0.000	0.000
312	A	410	LYS	1	0.840	0.925	32.035	8.699	8.699	0.000	0.000	0.000	0.000
313	A	411	ILE	0	0.026	0.014	26.526	-0.203	-0.203	0.000	0.000	0.000	0.000
314	A	412	GLU	-1	-0.789	-0.880	28.181	-9.597	-9.597	0.000	0.000	0.000	0.000
315	A	413	LYS	1	0.829	0.898	29.915	9.010	9.010	0.000	0.000	0.000	0.000
316	A	414	ILE	0	0.046	0.028	25.658	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	415	ALA	0	0.020	0.019	25.377	-0.346	-0.346	0.000	0.000	0.000	0.000
318	A	416	LYS	1	0.875	0.906	26.267	9.386	9.386	0.000	0.000	0.000	0.000
319	A	417	GLU	-1	-0.857	-0.896	28.415	-9.708	-9.708	0.000	0.000	0.000	0.000
320	A	418	SER	0	-0.051	-0.038	23.370	-0.208	-0.208	0.000	0.000	0.000	0.000
321	A	419	GLY	0	-0.001	-0.001	23.898	-0.494	-0.494	0.000	0.000	0.000	0.000
322	A	420	LEU	0	-0.074	-0.040	19.827	-0.341	-0.341	0.000	0.000	0.000	0.000
323	A	421	MET	0	-0.048	-0.011	23.348	0.008	0.008	0.000	0.000	0.000	0.000
324	A	422	ASN	0	-0.008	-0.002	25.156	0.546	0.546	0.000	0.000	0.000	0.000
325	A	423	ALA	0	0.005	0.008	26.020	-0.233	-0.233	0.000	0.000	0.000	0.000
326	A	424	VAL	0	-0.025	-0.006	23.418	-0.119	-0.119	0.000	0.000	0.000	0.000
327	A	425	THR	0	0.016	-0.022	26.585	0.173	0.173	0.000	0.000	0.000	0.000
328	A	426	PRO	0	0.064	0.033	25.928	-0.434	-0.434	0.000	0.000	0.000	0.000
329	A	427	GLN	0	0.024	0.007	23.730	0.024	0.024	0.000	0.000	0.000	0.000
330	A	428	ARG	1	0.724	0.855	21.501	11.596	11.596	0.000	0.000	0.000	0.000
331	A	429	GLU	-1	-0.917	-0.958	21.081	-11.516	-11.516	0.000	0.000	0.000	0.000
332	A	430	ASN	0	-0.096	-0.052	21.345	-0.441	-0.441	0.000	0.000	0.000	0.000
333	A	431	SER	0	0.002	-0.011	19.959	0.104	0.104	0.000	0.000	0.000	0.000
334	A	432	MET	0	-0.072	-0.027	13.780	-0.822	-0.822	0.000	0.000	0.000	0.000
335	A	433	ALA	0	0.048	0.027	13.379	0.383	0.383	0.000	0.000	0.000	0.000
336	A	434	CYS	-1	-0.901	-0.919	8.515	-22.804	-22.804	0.000	0.000	0.000	0.000
338	A	436	SER	0	-0.009	-0.030	7.820	0.759	0.759	0.000	0.000	0.000	0.000
339	A	437	PHE	0	0.015	0.023	7.659	-3.245	-3.245	0.000	0.000	0.000	0.000
340	A	438	PRO	0	-0.007	-0.006	8.705	0.464	0.464	0.000	0.000	0.000	0.000
343	A	441	PRO	0	0.012	-0.002	5.533	2.620	2.620	0.000	0.000	0.000	0.000
344	A	442	LEU	0	-0.015	-0.020	8.221	2.078	2.078	0.000	0.000	0.000	0.000
345	A	443	ALA	0	-0.005	0.016	9.808	1.323	1.323	0.000	0.000	0.000	0.000
346	A	444	MET	0	-0.034	-0.004	11.364	0.857	0.857	0.000	0.000	0.000	0.000
347	A	445	ALA	0	0.013	0.017	14.717	0.716	0.716	0.000	0.000	0.000	0.000
348	A	446	GLU	-1	-0.739	-0.826	13.667	-20.482	-20.482	0.000	0.000	0.000	0.000
349	A	447	ALA	0	0.047	0.025	11.649	0.818	0.818	0.000	0.000	0.000	0.000
350	A	448	GLU	-1	-0.755	-0.828	8.966	-25.242	-25.242	0.000	0.000	0.000	0.000
351	A	449	ARG	1	0.787	0.842	12.063	20.698	20.698	0.000	0.000	0.000	0.000
352	A	450	PHE	0	-0.015	0.006	14.566	0.559	0.559	0.000	0.000	0.000	0.000
353	A	451	LEU	0	0.009	0.003	15.789	0.636	0.636	0.000	0.000	0.000	0.000
354	A	452	PRO	0	0.019	0.018	16.732	0.526	0.526	0.000	0.000	0.000	0.000
355	A	453	SER	0	0.072	0.043	19.931	0.304	0.304	0.000	0.000	0.000	0.000
356	A	454	PHE	0	-0.018	-0.006	20.686	0.561	0.561	0.000	0.000	0.000	0.000
357	A	455	ILE	0	-0.009	-0.021	20.921	0.472	0.472	0.000	0.000	0.000	0.000
358	A	456	ASP	-1	-0.803	-0.883	23.499	-11.401	-11.401	0.000	0.000	0.000	0.000
359	A	457	ASN	0	-0.078	-0.050	25.485	0.780	0.780	0.000	0.000	0.000	0.000
360	A	458	ILE	0	-0.018	-0.018	24.817	0.407	0.407	0.000	0.000	0.000	0.000
361	A	459	ASP	-1	-0.747	-0.843	26.536	-10.440	-10.440	0.000	0.000	0.000	0.000
362	A	460	ASN	0	0.000	-0.002	28.874	0.519	0.519	0.000	0.000	0.000	0.000
363	A	461	LEU	0	-0.054	-0.019	29.762	0.339	0.339	0.000	0.000	0.000	0.000
364	A	462	MET	0	-0.030	-0.012	29.173	0.301	0.301	0.000	0.000	0.000	0.000
365	A	463	ALA	0	0.000	0.002	32.351	0.254	0.254	0.000	0.000	0.000	0.000
366	A	464	LYS	1	0.798	0.894	34.782	8.203	8.203	0.000	0.000	0.000	0.000
367	A	465	HIS	0	-0.038	-0.033	35.013	0.435	0.435	0.000	0.000	0.000	0.000
368	A	466	GLY	0	0.005	0.012	37.546	0.118	0.118	0.000	0.000	0.000	0.000
369	A	467	VAL	0	-0.020	-0.017	33.437	0.070	0.070	0.000	0.000	0.000	0.000
370	A	468	SER	0	0.024	0.002	32.448	-0.191	-0.191	0.000	0.000	0.000	0.000
371	A	469	ASP	-1	-0.925	-0.958	31.652	-8.545	-8.545	0.000	0.000	0.000	0.000
372	A	470	GLU	-1	-0.818	-0.875	31.865	-8.640	-8.640	0.000	0.000	0.000	0.000
373	A	471	HIS	0	-0.041	-0.022	26.400	-0.417	-0.417	0.000	0.000	0.000	0.000
374	A	472	ILE	0	0.028	0.027	25.782	0.277	0.277	0.000	0.000	0.000	0.000
375	A	473	VAL	0	0.009	0.002	21.473	-0.420	-0.420	0.000	0.000	0.000	0.000
376	A	474	MET	0	-0.013	0.016	21.788	-0.031	-0.031	0.000	0.000	0.000	0.000
377	A	475	ARG	1	0.824	0.899	16.998	13.501	13.501	0.000	0.000	0.000	0.000
378	A	476	VAL	0	0.035	0.029	15.650	0.281	0.281	0.000	0.000	0.000	0.000
379	A	477	THR	0	-0.037	-0.038	13.008	-1.419	-1.419	0.000	0.000	0.000	0.000
380	A	478	GLY	0	0.046	0.005	12.061	0.759	0.759	0.000	0.000	0.000	0.000
381	A	479	CYS	0	-0.059	-0.017	11.199	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	480	PRO	0	0.076	0.034	13.979	-0.338	-0.338	0.000	0.000	0.000	0.000
383	A	481	ASN	0	-0.052	-0.041	11.033	0.828	0.828	0.000	0.000	0.000	0.000
384	A	482	GLY	0	0.035	0.018	13.117	-0.157	-0.157	0.000	0.000	0.000	0.000
385	A	483	CYS	0	-0.065	-0.037	8.147	0.171	0.171	0.000	0.000	0.000	0.000
386	A	484	GLY	0	0.058	0.035	10.686	-0.198	-0.198	0.000	0.000	0.000	0.000
387	A	485	ARG	1	0.767	0.855	12.842	17.164	17.164	0.000	0.000	0.000	0.000
388	A	486	ALA	0	0.050	0.027	15.502	0.680	0.680	0.000	0.000	0.000	0.000
389	A	487	MET	0	-0.032	-0.011	18.087	0.435	0.435	0.000	0.000	0.000	0.000
390	A	488	LEU	0	0.008	0.002	19.056	0.253	0.253	0.000	0.000	0.000	0.000
391	A	489	ALA	0	-0.003	0.010	20.298	0.124	0.124	0.000	0.000	0.000	0.000
392	A	490	GLU	-1	-0.818	-0.896	22.201	-9.615	-9.615	0.000	0.000	0.000	0.000
393	A	491	VAL	0	0.038	0.017	23.661	0.291	0.291	0.000	0.000	0.000	0.000
394	A	492	GLY	0	-0.012	0.001	20.644	-0.508	-0.508	0.000	0.000	0.000	0.000
395	A	493	LEU	0	0.015	0.014	19.294	0.368	0.368	0.000	0.000	0.000	0.000
396	A	494	VAL	0	-0.020	-0.022	17.345	-0.975	-0.975	0.000	0.000	0.000	0.000
397	A	495	GLY	0	0.003	0.014	16.546	0.587	0.587	0.000	0.000	0.000	0.000
398	A	496	LYS	1	0.833	0.900	17.508	11.481	11.481	0.000	0.000	0.000	0.000
399	A	497	ALA	0	0.010	0.005	19.480	-0.053	-0.053	0.000	0.000	0.000	0.000
400	A	498	PRO	0	0.036	0.008	18.222	-0.062	-0.062	0.000	0.000	0.000	0.000
401	A	499	GLY	0	0.014	0.016	18.957	0.582	0.582	0.000	0.000	0.000	0.000
402	A	500	ARG	1	0.812	0.903	20.603	11.436	11.436	0.000	0.000	0.000	0.000
403	A	501	TYR	0	-0.025	-0.049	17.011	-0.519	-0.519	0.000	0.000	0.000	0.000
404	A	502	ASN	0	0.008	0.012	21.418	0.587	0.587	0.000	0.000	0.000	0.000
405	A	503	LEU	0	0.020	0.020	22.237	-0.498	-0.498	0.000	0.000	0.000	0.000
406	A	504	HIS	0	-0.047	-0.039	23.066	0.144	0.144	0.000	0.000	0.000	0.000
407	A	505	LEU	0	0.037	0.019	25.124	-0.199	-0.199	0.000	0.000	0.000	0.000
408	A	506	GLY	0	0.083	0.050	27.561	0.027	0.027	0.000	0.000	0.000	0.000
409	A	507	GLY	0	-0.010	0.019	25.732	0.124	0.124	0.000	0.000	0.000	0.000
410	A	508	ASN	0	0.029	-0.011	26.409	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	509	ARG	1	0.911	0.929	26.011	8.826	8.826	0.000	0.000	0.000	0.000
412	A	510	ILE	0	0.012	0.021	25.651	-0.408	-0.408	0.000	0.000	0.000	0.000
413	A	511	GLY	0	-0.007	0.010	23.531	-0.286	-0.286	0.000	0.000	0.000	0.000
414	A	512	THR	0	-0.013	-0.023	24.146	-0.275	-0.275	0.000	0.000	0.000	0.000
415	A	513	ARG	1	0.791	0.883	26.532	9.306	9.306	0.000	0.000	0.000	0.000
416	A	514	ILE	0	-0.006	-0.003	23.188	-0.322	-0.322	0.000	0.000	0.000	0.000
417	A	515	PRO	0	-0.039	0.007	23.067	0.311	0.311	0.000	0.000	0.000	0.000
418	A	516	ARG	1	0.817	0.870	25.121	8.653	8.653	0.000	0.000	0.000	0.000
419	A	517	MET	0	-0.071	-0.026	25.950	-0.283	-0.283	0.000	0.000	0.000	0.000
420	A	518	TYR	0	0.054	0.016	27.174	0.214	0.214	0.000	0.000	0.000	0.000
421	A	519	LYS	1	0.903	0.943	27.988	9.184	9.184	0.000	0.000	0.000	0.000
422	A	520	GLU	-1	-0.801	-0.899	25.786	-11.055	-11.055	0.000	0.000	0.000	0.000
423	A	521	ASN	0	-0.031	-0.026	24.346	-0.176	-0.176	0.000	0.000	0.000	0.000
424	A	522	ILE	0	0.025	0.032	25.330	0.203	0.203	0.000	0.000	0.000	0.000
425	A	523	THR	0	-0.007	-0.034	24.326	-0.525	-0.525	0.000	0.000	0.000	0.000
426	A	524	GLU	-1	-0.807	-0.908	23.459	-11.635	-11.635	0.000	0.000	0.000	0.000
427	A	525	PRO	0	0.034	0.016	25.188	0.192	0.192	0.000	0.000	0.000	0.000
428	A	526	GLU	-1	-0.770	-0.865	28.376	-9.823	-9.823	0.000	0.000	0.000	0.000
429	A	527	ILE	0	-0.028	0.001	23.408	0.195	0.195	0.000	0.000	0.000	0.000
430	A	528	LEU	0	0.016	0.000	26.408	0.185	0.185	0.000	0.000	0.000	0.000
431	A	529	ALA	0	0.001	0.005	29.395	0.227	0.227	0.000	0.000	0.000	0.000
432	A	530	SER	0	-0.024	-0.023	29.968	0.299	0.299	0.000	0.000	0.000	0.000
433	A	531	LEU	0	0.002	-0.009	26.099	0.120	0.120	0.000	0.000	0.000	0.000
434	A	532	ASP	-1	-0.791	-0.865	30.754	-8.055	-8.055	0.000	0.000	0.000	0.000
435	A	533	GLU	-1	-0.943	-0.958	33.745	-7.656	-7.656	0.000	0.000	0.000	0.000
436	A	534	LEU	0	0.002	-0.008	31.444	0.125	0.125	0.000	0.000	0.000	0.000
437	A	535	ILE	0	-0.017	-0.010	29.325	0.070	0.070	0.000	0.000	0.000	0.000
438	A	536	GLY	0	0.002	0.008	33.740	0.153	0.153	0.000	0.000	0.000	0.000
439	A	537	ARG	1	0.810	0.856	37.158	7.553	7.553	0.000	0.000	0.000	0.000
440	A	538	TRP	0	-0.036	-0.017	31.527	0.080	0.080	0.000	0.000	0.000	0.000
441	A	539	ALA	0	-0.023	-0.028	36.521	0.106	0.106	0.000	0.000	0.000	0.000
442	A	540	LYS	1	0.813	0.917	37.959	7.491	7.491	0.000	0.000	0.000	0.000
443	A	541	GLU	-1	-0.800	-0.856	40.307	-7.002	-7.002	0.000	0.000	0.000	0.000
444	A	542	ARG	1	0.766	0.882	35.205	8.026	8.026	0.000	0.000	0.000	0.000
445	A	543	GLU	-1	-0.869	-0.929	39.538	-6.788	-6.788	0.000	0.000	0.000	0.000
446	A	544	ALA	0	-0.013	-0.022	39.400	-0.163	-0.163	0.000	0.000	0.000	0.000
447	A	545	GLY	0	0.018	0.012	36.948	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	546	GLU	-1	-0.759	-0.841	35.343	-7.878	-7.878	0.000	0.000	0.000	0.000
449	A	547	GLY	0	0.040	0.019	31.522	-0.074	-0.074	0.000	0.000	0.000	0.000
450	A	548	PHE	0	0.051	0.016	29.061	0.091	0.091	0.000	0.000	0.000	0.000
451	A	549	GLY	0	-0.005	-0.017	29.022	0.070	0.070	0.000	0.000	0.000	0.000
452	A	550	ASP	-1	-0.804	-0.902	29.874	-8.773	-8.773	0.000	0.000	0.000	0.000
453	A	551	PHE	0	0.015	0.034	32.994	0.132	0.132	0.000	0.000	0.000	0.000
454	A	552	THR	0	-0.052	-0.040	31.209	0.056	0.056	0.000	0.000	0.000	0.000
455	A	553	VAL	0	-0.028	-0.016	32.276	0.073	0.073	0.000	0.000	0.000	0.000
456	A	554	ARG	1	0.735	0.833	34.984	7.397	7.397	0.000	0.000	0.000	0.000
457	A	555	ALA	0	-0.005	-0.004	37.617	0.205	0.205	0.000	0.000	0.000	0.000
458	A	556	GLY	0	-0.024	-0.012	38.360	0.065	0.065	0.000	0.000	0.000	0.000
459	A	557	ILE	0	-0.063	-0.009	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	558	ILE	0	-0.029	-0.022	30.138	-0.133	-0.133	0.000	0.000	0.000	0.000
461	A	559	ARG	1	0.989	1.001	33.617	8.025	8.025	0.000	0.000	0.000	0.000
462	A	560	PRO	0	0.034	0.021	31.546	-0.270	-0.270	0.000	0.000	0.000	0.000
463	A	561	VAL	0	-0.027	0.006	27.289	0.073	0.073	0.000	0.000	0.000	0.000
464	A	562	LEU	0	-0.058	-0.047	30.389	0.000	0.000	0.000	0.000	0.000	0.000
465	A	563	ASP	-1	-0.796	-0.865	31.647	-8.714	-8.714	0.000	0.000	0.000	0.000
466	A	564	PRO	0	0.025	0.007	26.367	-0.048	-0.048	0.000	0.000	0.000	0.000
467	A	565	ALA	0	-0.050	-0.029	27.967	-0.199	-0.199	0.000	0.000	0.000	0.000
468	A	566	ARG	1	0.708	0.797	28.899	8.961	8.961	0.000	0.000	0.000	0.000
469	A	567	ASP	-1	-0.773	-0.879	31.331	-8.861	-8.861	0.000	0.000	0.000	0.000
470	A	568	LEU	0	-0.043	-0.003	23.814	-0.070	-0.070	0.000	0.000	0.000	0.000
471	A	569	TRP	0	-0.124	-0.076	23.417	-0.240	-0.240	0.000	0.000	0.000	0.000
472	A	570	ASP	-2	-1.655	-1.790	29.440	-17.722	-17.722	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:LEU)