FMO DATABASE

FMODB ID: K8Q23

Calculation Name: 4LXJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | lanosterol | oxygen molecule

Ligand 3-letter code: HEM | LAN | OXY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LXJ

Chain ID: A

ChEMBL ID:

UniProt ID: P10614

Base Structure: X-ray

Registration Date: 2025-10-04

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	530
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11232379.500859
FMO2-HF: Nuclear repulsion	11019572.260205
FMO2-HF: Total energy	-212807.240654
FMO2-MP2: Total energy	-213428.503

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
33.89	35.558	-0.021	-0.739	-0.908	-0.004

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.907

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	8	VAL	0	0.073	0.040	3.834	4.799	6.467	-0.021	-0.739	-0.908	-0.004
4	A	9	GLY	0	0.006	0.003	6.971	4.622	4.622	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.828	-0.921	8.338	-29.923	-29.923	0.000	0.000	0.000	0.000
6	A	11	ALA	0	-0.003	-0.003	9.354	2.816	2.816	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.005	-0.010	11.107	2.487	2.487	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.932	-0.955	12.550	-22.615	-22.615	0.000	0.000	0.000	0.000
9	A	14	TYR	0	0.019	-0.003	12.817	2.511	2.511	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.045	-0.007	15.038	1.440	1.440	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.006	-0.004	17.126	1.929	1.929	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.011	0.018	16.844	1.168	1.168	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.044	0.025	19.430	0.956	0.956	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.006	-0.004	21.186	0.883	0.883	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.030	-0.029	23.102	0.784	0.784	0.000	0.000	0.000	0.000
16	A	21	HIS	0	-0.013	-0.016	23.402	0.715	0.715	0.000	0.000	0.000	0.000
17	A	22	PHE	0	-0.015	-0.012	25.315	0.582	0.582	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.017	-0.017	27.126	0.566	0.566	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.016	-0.001	28.750	0.515	0.515	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.042	0.005	28.588	0.314	0.314	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.036	0.010	31.479	0.301	0.301	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.013	-0.002	35.110	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.030	0.021	37.601	0.007	0.007	0.000	0.000	0.000	0.000
24	A	29	GLN	0	0.046	0.013	31.020	0.179	0.179	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.933	0.974	32.503	9.315	9.315	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.018	0.006	34.405	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.003	0.003	35.220	0.033	0.033	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.019	-0.003	29.618	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.023	-0.009	33.263	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	35	ILE	0	-0.010	0.007	35.607	0.134	0.134	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.001	-0.010	31.857	0.004	0.004	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.018	0.010	28.795	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	38	PRO	0	-0.012	-0.012	32.158	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.002	0.000	35.027	0.071	0.071	0.000	0.000	0.000	0.000
35	A	40	ILE	0	0.027	0.010	29.978	0.059	0.059	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.022	0.014	28.705	0.060	0.060	0.000	0.000	0.000	0.000
37	A	42	ASN	0	0.016	0.011	31.883	0.050	0.050	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.004	0.016	34.190	0.164	0.164	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.008	-0.007	28.601	0.048	0.048	0.000	0.000	0.000	0.000
40	A	45	TRP	0	-0.006	0.007	31.695	0.072	0.072	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.015	-0.011	33.017	0.286	0.286	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.001	0.012	32.400	0.124	0.124	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.009	27.943	0.029	0.029	0.000	0.000	0.000	0.000
44	A	49	TYR	0	-0.012	0.003	32.074	0.076	0.076	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.078	-0.052	35.378	0.152	0.152	0.000	0.000	0.000	0.000
46	A	51	LEU	0	0.039	0.022	30.553	0.111	0.111	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.777	0.865	33.716	8.840	8.840	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.971	0.982	36.011	8.631	8.631	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.747	-0.824	37.599	-8.111	-8.111	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.848	0.926	38.810	7.998	7.998	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.025	0.024	41.425	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.002	0.010	42.538	-0.166	-0.166	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.035	-0.010	39.345	0.149	0.149	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.006	-0.008	42.712	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	60	PHE	0	-0.019	-0.005	37.843	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.054	-0.036	39.260	0.230	0.230	0.000	0.000	0.000	0.000
57	A	62	TRP	0	0.049	0.023	38.614	-0.248	-0.248	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.018	0.007	40.444	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	64	PRO	0	0.048	0.020	38.252	0.098	0.098	0.000	0.000	0.000	0.000
60	A	65	TRP	0	0.050	0.040	40.610	0.185	0.185	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.006	-0.012	42.907	0.144	0.144	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.021	0.014	44.419	0.129	0.129	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.009	-0.018	45.330	0.051	0.051	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.028	-0.017	48.430	0.151	0.151	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.002	0.014	50.859	0.121	0.121	0.000	0.000	0.000	0.000
66	A	71	VAL	0	0.043	0.017	51.070	0.115	0.115	0.000	0.000	0.000	0.000
67	A	72	TYR	0	-0.032	-0.033	52.427	0.093	0.093	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.008	-0.003	54.202	0.097	0.097	0.000	0.000	0.000	0.000
69	A	74	MET	0	-0.028	-0.015	56.461	0.075	0.075	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.842	0.905	57.409	5.352	5.352	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.027	0.036	56.549	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.041	-0.003	56.997	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.790	-0.873	58.303	-5.309	-5.309	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.003	-0.004	49.440	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.010	-0.015	53.466	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.785	-0.868	54.876	-5.380	-5.380	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.888	-0.946	52.677	-5.865	-5.865	0.000	0.000	0.000	0.000
78	A	83	CYS	0	-0.107	-0.053	50.482	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	84	GLN	0	-0.001	-0.003	51.008	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.820	0.897	53.149	5.529	5.529	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.904	0.968	47.909	6.411	6.411	0.000	0.000	0.000	0.000
82	A	87	TYR	0	-0.047	-0.033	44.523	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.049	0.047	48.734	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.870	-0.941	51.881	-5.712	-5.712	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.045	-0.017	48.552	0.025	0.025	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.043	0.025	47.096	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.014	-0.009	44.266	0.074	0.074	0.000	0.000	0.000	0.000
88	A	93	PHE	0	0.037	0.024	45.532	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.027	0.021	41.794	0.026	0.026	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.013	-0.008	45.231	0.106	0.106	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.014	-0.009	47.438	0.016	0.016	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.023	-0.014	43.882	0.045	0.045	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.867	0.953	44.455	6.395	6.395	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.039	0.023	41.806	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	100	MET	0	-0.024	-0.001	45.178	0.085	0.085	0.000	0.000	0.000	0.000
96	A	101	THR	0	0.015	-0.013	46.347	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.010	-0.002	48.665	0.126	0.126	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.013	-0.001	51.243	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.012	-0.002	53.813	0.116	0.116	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.076	0.037	56.763	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	106	PRO	0	0.004	-0.004	59.695	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.983	0.987	56.572	5.529	5.529	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.065	0.030	56.111	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.056	-0.032	57.014	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.789	-0.865	59.392	-5.072	-5.072	0.000	0.000	0.000	0.000
106	A	111	PHE	0	-0.013	-0.013	50.390	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	112	VAL	0	0.000	-0.002	54.576	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	113	PHE	0	-0.056	-0.029	56.943	0.016	0.016	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.035	-0.039	60.028	0.076	0.076	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.002	0.027	55.217	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.924	0.959	54.448	5.860	5.860	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.002	-0.009	55.788	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.024	0.007	53.311	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.862	-0.921	51.321	-6.214	-6.214	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.026	-0.001	51.164	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.045	-0.023	53.545	0.102	0.102	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.020	-0.003	55.220	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.772	-0.875	56.988	-5.516	-5.516	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.013	-0.017	52.470	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.037	-0.014	53.220	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	126	TYR	0	0.040	0.021	54.999	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.035	0.034	57.542	0.076	0.076	0.000	0.000	0.000	0.000
123	A	128	HIS	0	-0.061	-0.021	55.015	0.102	0.102	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.007	0.012	57.691	0.029	0.029	0.000	0.000	0.000	0.000
125	A	130	THR	0	0.002	-0.028	60.081	0.088	0.088	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.036	-0.017	60.998	0.100	0.100	0.000	0.000	0.000	0.000
127	A	132	PRO	0	-0.053	-0.032	61.156	0.080	0.080	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.007	0.010	64.259	0.068	0.068	0.000	0.000	0.000	0.000
129	A	134	PHE	0	0.031	-0.009	65.977	0.075	0.075	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.038	0.032	66.894	0.092	0.092	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.850	0.923	61.093	5.171	5.171	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.070	0.034	65.468	0.087	0.087	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.051	-0.023	66.448	0.034	0.034	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.002	0.001	64.695	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	140	TYR	0	-0.027	-0.033	60.436	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.803	-0.896	60.527	-5.287	-5.287	0.000	0.000	0.000	0.000
137	A	142	CYS	0	-0.041	-0.017	62.277	0.071	0.071	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.042	0.038	60.467	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.076	0.026	60.502	0.141	0.141	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.001	-0.005	62.438	0.071	0.071	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.828	0.887	65.020	4.813	4.813	0.000	0.000	0.000	0.000
142	A	147	LEU	0	0.037	0.030	63.795	0.078	0.078	0.000	0.000	0.000	0.000
143	A	148	MET	0	-0.079	-0.027	64.814	0.070	0.070	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.796	-0.894	68.354	-4.412	-4.412	0.000	0.000	0.000	0.000
145	A	150	GLN	0	0.061	0.014	68.195	0.043	0.043	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.812	0.915	67.364	4.801	4.801	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.899	0.940	71.933	4.391	4.391	0.000	0.000	0.000	0.000
148	A	153	PHE	0	-0.035	-0.016	73.219	0.050	0.050	0.000	0.000	0.000	0.000
149	A	154	VAL	0	0.029	0.009	73.847	0.056	0.056	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.889	0.934	74.654	4.334	4.334	0.000	0.000	0.000	0.000
151	A	156	GLY	0	-0.002	0.015	77.563	0.051	0.051	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.006	0.002	80.076	0.060	0.060	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.055	-0.021	77.200	0.024	0.024	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.047	0.018	81.313	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.947	0.977	84.032	3.646	3.646	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.846	-0.930	86.650	-3.651	-3.651	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.039	0.041	84.860	0.030	0.030	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.047	0.021	80.637	0.014	0.014	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.813	0.902	86.653	3.562	3.562	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.038	-0.012	88.579	0.032	0.032	0.000	0.000	0.000	0.000
161	A	166	TYR	0	-0.016	-0.043	83.138	0.015	0.015	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.009	0.009	87.999	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	PRO	0	0.061	0.035	89.487	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.025	-0.016	89.351	0.009	0.009	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.006	-0.011	84.479	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.024	0.006	88.159	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.913	-0.953	91.174	-3.456	-3.456	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.772	-0.892	87.521	-3.650	-3.650	0.000	0.000	0.000	0.000
169	A	174	VAL	0	0.005	0.009	86.739	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	175	TYR	0	-0.003	-0.007	89.175	0.008	0.008	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.887	0.932	90.660	3.602	3.602	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.056	-0.054	84.221	0.013	0.013	0.000	0.000	0.000	0.000
173	A	178	PHE	0	-0.002	-0.022	87.928	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.736	0.843	91.602	3.406	3.406	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.728	-0.844	91.699	-3.446	-3.446	0.000	0.000	0.000	0.000
176	A	181	SER	0	-0.018	0.006	86.530	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.980	0.969	88.021	3.637	3.637	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.027	-0.004	83.797	0.010	0.010	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.003	-0.004	86.757	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.846	0.923	90.763	3.484	3.484	0.000	0.000	0.000	0.000
181	A	186	LEU	0	0.022	0.014	92.718	0.038	0.038	0.000	0.000	0.000	0.000
182	A	187	ASN	0	0.006	0.016	95.882	0.038	0.038	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.838	-0.907	96.731	-3.343	-3.343	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.852	0.938	89.993	3.578	3.578	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.029	0.001	96.749	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.005	-0.027	92.663	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.011	-0.001	90.789	0.016	0.016	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.030	-0.008	84.580	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.017	0.000	83.288	0.008	0.008	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.788	-0.903	77.931	-4.204	-4.204	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.051	0.028	77.197	0.006	0.006	0.000	0.000	0.000	0.000
192	A	197	MET	0	0.000	0.002	72.465	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	198	VAL	0	-0.044	-0.006	76.467	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	199	THR	0	0.018	-0.022	79.265	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	GLN	0	0.025	0.030	77.999	0.060	0.060	0.000	0.000	0.000	0.000
196	A	201	PRO	0	0.017	0.015	75.382	0.001	0.001	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.787	-0.849	77.640	-3.934	-3.934	0.000	0.000	0.000	0.000
198	A	203	MET	0	-0.014	0.000	81.059	0.023	0.023	0.000	0.000	0.000	0.000
199	A	204	THR	0	-0.036	0.001	76.959	0.031	0.031	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.019	0.015	77.226	0.016	0.016	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.004	0.008	79.982	0.023	0.023	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.010	-0.023	83.042	0.014	0.014	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.030	0.023	79.482	0.026	0.026	0.000	0.000	0.000	0.000
204	A	209	SER	0	-0.009	-0.016	81.205	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.873	0.940	82.651	3.627	3.627	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.038	-0.014	84.060	0.028	0.028	0.000	0.000	0.000	0.000
207	A	212	LEU	0	0.015	0.006	78.636	0.008	0.008	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.005	-0.017	78.978	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.088	0.069	83.091	0.021	0.021	0.000	0.000	0.000	0.000
210	A	215	LYS	1	0.860	0.918	86.876	3.456	3.456	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.804	-0.902	87.617	-3.666	-3.666	0.000	0.000	0.000	0.000
212	A	217	MET	0	-0.031	-0.016	83.013	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	218	ARG	1	0.776	0.871	84.734	3.708	3.708	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.024	0.018	86.264	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.925	0.976	84.158	3.784	3.784	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.026	-0.001	80.714	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.876	-0.911	84.407	-3.682	-3.682	0.000	0.000	0.000	0.000
218	A	223	THR	0	-0.040	-0.033	85.454	0.028	0.028	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.831	-0.922	83.000	-3.882	-3.882	0.000	0.000	0.000	0.000
220	A	225	PHE	0	-0.055	-0.023	79.959	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	226	ALA	0	0.013	0.000	79.882	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	227	TYR	0	-0.011	-0.010	77.840	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	228	LEU	0	0.012	0.012	75.555	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	229	TYR	0	0.070	0.028	74.256	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.036	0.029	73.528	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.920	-0.982	71.564	-4.519	-4.519	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.057	-0.028	69.220	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.828	-0.904	68.726	-4.659	-4.659	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.868	0.936	67.253	4.483	4.483	0.000	0.000	0.000	0.000
230	A	235	GLY	0	-0.016	-0.014	64.616	-0.088	-0.088	0.000	0.000	0.000	0.000
231	A	236	PHE	0	-0.006	-0.004	63.704	-0.095	-0.095	0.000	0.000	0.000	0.000
232	A	237	THR	0	0.037	0.010	62.745	0.002	0.002	0.000	0.000	0.000	0.000
233	A	238	PRO	0	0.046	0.001	58.151	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.012	0.023	56.346	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	240	ASN	0	0.035	0.020	57.090	-0.064	-0.064	0.000	0.000	0.000	0.000
236	A	241	PHE	0	-0.018	0.006	56.946	-0.055	-0.055	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.042	-0.015	51.595	-0.124	-0.124	0.000	0.000	0.000	0.000
238	A	243	PHE	0	0.007	0.002	51.733	-0.149	-0.149	0.000	0.000	0.000	0.000
239	A	244	PRO	0	0.045	0.026	53.796	0.121	0.121	0.000	0.000	0.000	0.000
240	A	245	ASN	0	-0.008	-0.016	56.115	0.212	0.212	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.051	0.040	55.143	-0.137	-0.137	0.000	0.000	0.000	0.000
242	A	247	PRO	0	0.004	0.015	56.925	0.110	0.110	0.000	0.000	0.000	0.000
243	A	248	LEU	0	0.021	0.005	59.130	0.044	0.044	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.872	-0.938	62.210	-4.674	-4.674	0.000	0.000	0.000	0.000
245	A	250	HIS	0	0.000	-0.014	62.059	0.082	0.082	0.000	0.000	0.000	0.000
246	A	251	TYR	0	-0.040	-0.012	58.134	0.056	0.056	0.000	0.000	0.000	0.000
247	A	252	ARG	1	1.007	0.997	64.223	5.018	5.018	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.865	0.934	66.807	4.639	4.639	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.838	0.906	61.273	5.213	5.213	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.844	-0.904	64.727	-4.995	-4.995	0.000	0.000	0.000	0.000
251	A	256	HIS	0	-0.015	-0.003	68.092	0.006	0.006	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.038	0.018	71.661	0.060	0.060	0.000	0.000	0.000	0.000
253	A	258	GLN	0	-0.020	-0.008	68.817	0.058	0.058	0.000	0.000	0.000	0.000
254	A	259	LYS	1	0.907	0.971	67.830	4.775	4.775	0.000	0.000	0.000	0.000
255	A	260	ALA	0	0.019	0.019	73.390	0.063	0.063	0.000	0.000	0.000	0.000
256	A	261	ILE	0	-0.013	0.008	74.587	0.076	0.076	0.000	0.000	0.000	0.000
257	A	262	SER	0	0.013	-0.012	73.528	0.056	0.056	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.041	0.010	75.869	0.040	0.040	0.000	0.000	0.000	0.000
259	A	264	THR	0	-0.042	-0.036	78.076	0.083	0.083	0.000	0.000	0.000	0.000
260	A	265	TYR	0	-0.006	-0.027	76.489	0.042	0.042	0.000	0.000	0.000	0.000
261	A	266	MET	0	-0.028	0.000	75.985	0.040	0.040	0.000	0.000	0.000	0.000
262	A	267	SER	0	-0.037	-0.002	80.217	0.054	0.054	0.000	0.000	0.000	0.000
263	A	268	LEU	0	0.005	0.006	83.474	0.044	0.044	0.000	0.000	0.000	0.000
264	A	269	ILE	0	0.018	-0.003	79.706	0.039	0.039	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.849	0.902	79.759	4.082	4.082	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.831	-0.881	85.148	-3.562	-3.562	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.788	0.845	86.592	3.762	3.762	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.856	0.892	81.598	3.958	3.958	0.000	0.000	0.000	0.000
269	A	274	LYS	1	0.799	0.901	88.148	3.628	3.628	0.000	0.000	0.000	0.000
270	A	275	ASN	0	-0.030	-0.043	90.327	0.042	0.042	0.000	0.000	0.000	0.000
271	A	276	ASN	0	-0.035	-0.014	91.800	0.040	0.040	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.809	-0.856	92.158	-3.505	-3.505	0.000	0.000	0.000	0.000
273	A	278	ILE	0	-0.033	-0.024	86.811	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	279	GLN	0	-0.024	-0.009	89.878	0.031	0.031	0.000	0.000	0.000	0.000
275	A	280	ASP	-1	-0.867	-0.927	88.417	-3.662	-3.662	0.000	0.000	0.000	0.000
276	A	281	ARG	1	0.686	0.795	88.919	3.596	3.596	0.000	0.000	0.000	0.000
277	A	282	ASP	-1	-0.758	-0.849	84.677	-3.787	-3.787	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.001	-0.006	77.226	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	284	ILE	0	-0.019	-0.001	81.140	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.683	-0.830	82.568	-3.696	-3.696	0.000	0.000	0.000	0.000
281	A	286	SER	0	-0.046	-0.009	82.093	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.018	-0.002	76.796	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.088	-0.020	80.251	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.798	0.895	82.678	3.696	3.696	0.000	0.000	0.000	0.000
285	A	290	ASN	0	-0.058	-0.021	79.173	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	291	SER	0	0.037	-0.007	76.771	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	292	THR	0	-0.051	-0.023	76.273	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	293	TYR	0	-0.002	0.002	70.328	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.967	0.969	67.824	4.715	4.715	0.000	0.000	0.000	0.000
290	A	295	ASP	-1	-0.796	-0.869	69.552	-4.610	-4.610	0.000	0.000	0.000	0.000
291	A	296	GLY	0	0.007	0.010	72.409	0.008	0.008	0.000	0.000	0.000	0.000
292	A	297	VAL	0	-0.025	0.000	70.516	0.042	0.042	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.941	0.968	73.750	4.031	4.031	0.000	0.000	0.000	0.000
294	A	299	MET	0	-0.045	-0.002	71.630	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	300	THR	0	0.000	-0.024	72.780	0.076	0.076	0.000	0.000	0.000	0.000
296	A	301	ASP	-1	-0.759	-0.855	75.344	-4.061	-4.061	0.000	0.000	0.000	0.000
297	A	302	GLN	0	-0.006	-0.016	71.924	0.018	0.018	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.823	-0.889	69.632	-4.622	-4.622	0.000	0.000	0.000	0.000
299	A	304	ILE	0	0.006	0.000	72.484	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	305	ALA	0	-0.004	0.005	75.440	0.008	0.008	0.000	0.000	0.000	0.000
301	A	306	ASN	0	0.021	-0.015	69.747	0.031	0.031	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.027	-0.006	71.225	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	308	LEU	0	-0.002	0.004	72.559	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	309	ILE	0	-0.004	0.004	71.062	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.021	-0.005	70.009	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	311	VAL	0	-0.018	-0.014	70.754	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	312	LEU	0	-0.007	-0.001	73.381	0.007	0.007	0.000	0.000	0.000	0.000
308	A	313	MET	0	-0.020	0.003	69.025	0.001	0.001	0.000	0.000	0.000	0.000
309	A	314	GLY	0	-0.015	-0.007	69.796	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	315	GLY	0	0.020	0.015	70.754	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	316	GLN	0	-0.016	-0.017	73.259	0.046	0.046	0.000	0.000	0.000	0.000
312	A	317	HIS	1	0.804	0.867	69.680	4.645	4.645	0.000	0.000	0.000	0.000
313	A	318	THR	0	0.031	0.013	69.594	0.018	0.018	0.000	0.000	0.000	0.000
314	A	319	SER	0	0.012	0.008	72.016	0.022	0.022	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.040	0.032	74.653	0.041	0.041	0.000	0.000	0.000	0.000
316	A	321	ALA	0	0.005	0.003	71.589	0.028	0.028	0.000	0.000	0.000	0.000
317	A	322	THR	0	-0.010	-0.021	73.582	0.005	0.005	0.000	0.000	0.000	0.000
318	A	323	SER	0	0.005	-0.010	75.177	0.043	0.043	0.000	0.000	0.000	0.000
319	A	324	ALA	0	0.006	0.006	75.517	0.046	0.046	0.000	0.000	0.000	0.000
320	A	325	TRP	0	-0.021	-0.018	69.953	0.049	0.049	0.000	0.000	0.000	0.000
321	A	326	ILE	0	-0.007	0.008	76.145	0.023	0.023	0.000	0.000	0.000	0.000
322	A	327	LEU	0	-0.022	-0.007	79.440	0.035	0.035	0.000	0.000	0.000	0.000
323	A	328	LEU	0	0.038	0.018	75.663	0.036	0.036	0.000	0.000	0.000	0.000
324	A	329	HIS	0	0.077	0.051	74.923	-0.043	-0.043	0.000	0.000	0.000	0.000
325	A	330	LEU	0	-0.002	-0.010	79.347	0.038	0.038	0.000	0.000	0.000	0.000
326	A	331	ALA	0	-0.046	0.007	81.791	0.055	0.055	0.000	0.000	0.000	0.000
327	A	332	GLU	-1	-0.824	-0.917	78.327	-4.106	-4.106	0.000	0.000	0.000	0.000
328	A	333	ARG	1	0.785	0.879	80.831	3.927	3.927	0.000	0.000	0.000	0.000
329	A	334	PRO	0	0.061	0.021	84.573	0.022	0.022	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.782	-0.866	86.014	-3.746	-3.746	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.039	0.018	83.605	0.026	0.026	0.000	0.000	0.000	0.000
332	A	337	GLN	0	-0.011	-0.032	86.538	0.063	0.063	0.000	0.000	0.000	0.000
333	A	338	GLN	0	-0.064	-0.025	88.886	0.038	0.038	0.000	0.000	0.000	0.000
334	A	339	GLU	-1	-0.818	-0.899	87.394	-3.665	-3.665	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.003	-0.003	85.294	0.023	0.023	0.000	0.000	0.000	0.000
336	A	341	TYR	0	-0.034	-0.026	89.879	0.019	0.019	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.810	-0.867	93.270	-3.367	-3.367	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.748	-0.883	88.887	-3.622	-3.622	0.000	0.000	0.000	0.000
339	A	344	GLN	0	-0.032	-0.044	90.462	0.028	0.028	0.000	0.000	0.000	0.000
340	A	345	MET	0	-0.061	-0.018	94.018	0.041	0.041	0.000	0.000	0.000	0.000
341	A	346	ARG	1	0.858	0.909	92.356	3.471	3.471	0.000	0.000	0.000	0.000
342	A	347	VAL	0	-0.013	0.005	92.799	0.023	0.023	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.041	-0.039	94.138	0.015	0.015	0.000	0.000	0.000	0.000
344	A	349	ASP	-1	-0.892	-0.935	97.865	-3.105	-3.105	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.047	0.014	100.640	0.027	0.027	0.000	0.000	0.000	0.000
346	A	351	GLY	0	-0.063	-0.033	99.169	0.007	0.007	0.000	0.000	0.000	0.000
347	A	352	LYS	1	0.830	0.912	100.068	3.158	3.158	0.000	0.000	0.000	0.000
348	A	353	LYS	1	0.933	0.989	98.859	3.287	3.287	0.000	0.000	0.000	0.000
349	A	354	GLU	-1	-0.939	-0.966	96.529	-3.346	-3.346	0.000	0.000	0.000	0.000
350	A	355	LEU	0	-0.026	-0.014	90.133	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	356	THR	0	0.066	0.012	93.021	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	357	TYR	0	0.062	0.012	83.283	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.822	-0.921	89.069	-3.565	-3.565	0.000	0.000	0.000	0.000
354	A	359	LEU	0	0.008	0.013	91.137	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	360	LEU	0	-0.004	-0.008	86.404	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	361	GLN	0	-0.073	-0.042	85.466	-0.073	-0.073	0.000	0.000	0.000	0.000
357	A	362	GLU	-1	-0.941	-0.961	88.224	-3.429	-3.429	0.000	0.000	0.000	0.000
358	A	363	MET	0	-0.034	0.041	88.532	0.010	0.010	0.000	0.000	0.000	0.000
359	A	364	PRO	0	0.025	0.028	86.102	-0.060	-0.060	0.000	0.000	0.000	0.000
360	A	365	LEU	0	0.035	0.007	84.804	-0.066	-0.066	0.000	0.000	0.000	0.000
361	A	366	LEU	0	0.005	0.009	84.419	-0.055	-0.055	0.000	0.000	0.000	0.000
362	A	367	ASN	0	-0.038	-0.035	82.451	-0.090	-0.090	0.000	0.000	0.000	0.000
363	A	368	GLN	0	0.000	-0.023	80.522	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	369	THR	0	-0.043	-0.033	79.684	-0.056	-0.056	0.000	0.000	0.000	0.000
365	A	370	ILE	0	-0.026	0.002	77.743	-0.060	-0.060	0.000	0.000	0.000	0.000
366	A	371	LYS	1	0.824	0.933	75.871	4.110	4.110	0.000	0.000	0.000	0.000
367	A	372	GLU	-1	-0.677	-0.790	74.926	-4.369	-4.369	0.000	0.000	0.000	0.000
368	A	373	THR	0	-0.047	-0.035	74.444	-0.058	-0.058	0.000	0.000	0.000	0.000
369	A	374	LEU	0	-0.015	-0.013	72.393	-0.071	-0.071	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.682	0.837	70.267	4.389	4.389	0.000	0.000	0.000	0.000
371	A	376	MET	0	-0.018	-0.007	69.616	-0.048	-0.048	0.000	0.000	0.000	0.000
372	A	377	HIS	1	0.814	0.902	69.245	4.450	4.450	0.000	0.000	0.000	0.000
373	A	378	HIS	0	0.072	0.059	66.360	0.046	0.046	0.000	0.000	0.000	0.000
374	A	379	PRO	0	0.005	0.015	67.158	-0.062	-0.062	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.016	-0.004	63.432	-0.044	-0.044	0.000	0.000	0.000	0.000
376	A	381	HIS	0	0.073	0.060	58.229	-0.038	-0.038	0.000	0.000	0.000	0.000
377	A	382	SER	0	-0.005	0.001	57.096	-0.119	-0.119	0.000	0.000	0.000	0.000
378	A	383	LEU	0	-0.029	0.002	58.747	0.051	0.051	0.000	0.000	0.000	0.000
379	A	384	PHE	0	0.040	0.008	53.996	-0.080	-0.080	0.000	0.000	0.000	0.000
380	A	385	ARG	1	0.870	0.943	54.390	5.565	5.565	0.000	0.000	0.000	0.000
381	A	386	LYS	1	0.946	0.985	47.512	6.510	6.510	0.000	0.000	0.000	0.000
382	A	387	VAL	0	0.007	0.009	47.239	0.124	0.124	0.000	0.000	0.000	0.000
383	A	388	MET	0	-0.075	-0.041	48.088	-0.099	-0.099	0.000	0.000	0.000	0.000
384	A	389	LYS	1	0.858	0.918	46.749	6.256	6.256	0.000	0.000	0.000	0.000
385	A	390	ASP	-1	-0.849	-0.922	41.845	-7.370	-7.370	0.000	0.000	0.000	0.000
386	A	391	MET	0	-0.048	-0.004	45.456	0.097	0.097	0.000	0.000	0.000	0.000
387	A	392	HIS	0	-0.017	-0.011	45.930	-0.015	-0.015	0.000	0.000	0.000	0.000
388	A	393	VAL	0	0.015	0.016	47.534	0.160	0.160	0.000	0.000	0.000	0.000
389	A	394	PRO	0	0.002	0.036	49.304	-0.070	-0.070	0.000	0.000	0.000	0.000
390	A	395	ASN	0	-0.051	-0.044	51.445	0.132	0.132	0.000	0.000	0.000	0.000
391	A	396	THR	0	0.016	-0.007	47.007	-0.073	-0.073	0.000	0.000	0.000	0.000
392	A	397	SER	0	0.030	-0.003	42.238	0.070	0.070	0.000	0.000	0.000	0.000
393	A	398	TYR	0	-0.043	-0.019	42.962	-0.117	-0.117	0.000	0.000	0.000	0.000
394	A	399	VAL	0	0.029	0.000	42.081	0.156	0.156	0.000	0.000	0.000	0.000
395	A	400	ILE	0	-0.031	-0.013	43.089	-0.135	-0.135	0.000	0.000	0.000	0.000
396	A	401	PRO	0	0.001	0.009	40.682	0.102	0.102	0.000	0.000	0.000	0.000
397	A	402	ALA	0	0.028	-0.002	43.294	0.126	0.126	0.000	0.000	0.000	0.000
398	A	403	GLY	0	-0.051	-0.024	43.228	-0.171	-0.171	0.000	0.000	0.000	0.000
399	A	404	TYR	0	-0.021	-0.020	40.727	-0.051	-0.051	0.000	0.000	0.000	0.000
400	A	405	HIS	0	-0.026	-0.025	45.972	0.193	0.193	0.000	0.000	0.000	0.000
401	A	406	VAL	0	-0.003	0.010	49.272	-0.083	-0.083	0.000	0.000	0.000	0.000
402	A	407	LEU	0	-0.037	-0.021	51.723	0.091	0.091	0.000	0.000	0.000	0.000
403	A	408	VAL	0	0.037	0.021	54.251	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	409	SER	0	0.010	-0.024	57.392	0.055	0.055	0.000	0.000	0.000	0.000
405	A	410	PRO	0	0.030	0.015	59.714	0.015	0.015	0.000	0.000	0.000	0.000
406	A	411	GLY	0	0.030	-0.003	63.152	0.063	0.063	0.000	0.000	0.000	0.000
407	A	412	TYR	0	-0.012	-0.010	58.514	0.051	0.051	0.000	0.000	0.000	0.000
408	A	413	THR	0	-0.014	-0.021	61.756	0.013	0.013	0.000	0.000	0.000	0.000
409	A	414	HIS	0	-0.040	-0.015	63.458	0.045	0.045	0.000	0.000	0.000	0.000
410	A	415	LEU	0	-0.047	-0.012	64.784	0.093	0.093	0.000	0.000	0.000	0.000
411	A	416	ARG	1	0.791	0.884	60.688	5.191	5.191	0.000	0.000	0.000	0.000
412	A	417	ASP	-1	-0.785	-0.897	65.256	-4.617	-4.617	0.000	0.000	0.000	0.000
413	A	418	GLU	-1	-0.864	-0.924	62.183	-5.025	-5.025	0.000	0.000	0.000	0.000
414	A	419	TYR	0	-0.043	-0.029	62.698	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	420	PHE	0	-0.042	-0.019	67.390	0.083	0.083	0.000	0.000	0.000	0.000
416	A	421	PRO	0	0.059	0.032	70.794	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	422	ASN	0	-0.008	0.007	71.299	0.056	0.056	0.000	0.000	0.000	0.000
418	A	423	ALA	0	0.038	0.037	68.436	0.060	0.060	0.000	0.000	0.000	0.000
419	A	424	HIS	0	0.030	0.002	66.019	0.056	0.056	0.000	0.000	0.000	0.000
420	A	425	GLN	0	-0.014	0.002	71.065	0.077	0.077	0.000	0.000	0.000	0.000
421	A	426	PHE	0	0.031	-0.001	74.876	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	427	ASN	0	-0.001	-0.024	76.950	0.108	0.108	0.000	0.000	0.000	0.000
423	A	428	ILE	0	0.043	0.023	78.726	-0.032	-0.032	0.000	0.000	0.000	0.000
424	A	429	HIS	1	0.797	0.874	80.655	3.793	3.793	0.000	0.000	0.000	0.000
425	A	430	ARG	1	0.764	0.868	74.036	4.336	4.336	0.000	0.000	0.000	0.000
426	A	431	TRP	0	-0.002	-0.007	72.934	-0.037	-0.037	0.000	0.000	0.000	0.000
427	A	432	ASN	0	0.075	0.043	79.680	0.038	0.038	0.000	0.000	0.000	0.000
428	A	433	ASN	0	-0.057	-0.027	82.319	0.017	0.017	0.000	0.000	0.000	0.000
429	A	434	ASP	-1	-0.848	-0.927	77.349	-4.159	-4.159	0.000	0.000	0.000	0.000
430	A	435	SER	0	0.017	0.006	79.844	-0.055	-0.055	0.000	0.000	0.000	0.000
431	A	436	ALA	0	0.000	0.015	79.384	0.001	0.001	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.021	-0.042	77.069	-0.023	-0.023	0.000	0.000	0.000	0.000
433	A	438	SER	0	-0.085	-0.080	73.217	-0.086	-0.086	0.000	0.000	0.000	0.000
434	A	439	TYR	0	0.034	0.009	74.176	0.073	0.073	0.000	0.000	0.000	0.000
435	A	440	SER	0	-0.042	-0.036	72.839	-0.061	-0.061	0.000	0.000	0.000	0.000
436	A	441	VAL	0	-0.036	-0.019	70.787	0.045	0.045	0.000	0.000	0.000	0.000
437	A	442	GLY	0	0.017	-0.005	72.793	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	443	GLU	-1	-0.905	-0.940	69.210	-4.606	-4.606	0.000	0.000	0.000	0.000
439	A	444	GLU	-1	-0.847	-0.901	71.289	-4.306	-4.306	0.000	0.000	0.000	0.000
440	A	445	VAL	0	-0.038	-0.027	66.896	-0.025	-0.025	0.000	0.000	0.000	0.000
441	A	446	ASP	-1	-0.760	-0.870	70.214	-4.412	-4.412	0.000	0.000	0.000	0.000
442	A	447	TYR	0	-0.043	-0.026	64.139	-0.083	-0.083	0.000	0.000	0.000	0.000
443	A	448	GLY	0	-0.062	-0.040	67.811	-0.061	-0.061	0.000	0.000	0.000	0.000
444	A	449	PHE	0	-0.038	-0.025	67.640	0.022	0.022	0.000	0.000	0.000	0.000
445	A	450	GLY	0	0.031	0.014	72.808	0.055	0.055	0.000	0.000	0.000	0.000
446	A	451	ALA	0	-0.030	-0.010	72.988	-0.061	-0.061	0.000	0.000	0.000	0.000
447	A	452	ILE	0	-0.015	-0.003	68.039	0.024	0.024	0.000	0.000	0.000	0.000
448	A	453	SER	0	0.039	-0.005	69.250	0.007	0.007	0.000	0.000	0.000	0.000
449	A	454	LYS	1	0.857	0.952	65.172	4.777	4.777	0.000	0.000	0.000	0.000
450	A	455	GLY	0	0.016	0.026	65.666	-0.094	-0.094	0.000	0.000	0.000	0.000
451	A	456	VAL	0	-0.022	-0.023	63.311	0.065	0.065	0.000	0.000	0.000	0.000
452	A	457	SER	0	-0.034	-0.044	63.040	-0.048	-0.048	0.000	0.000	0.000	0.000
453	A	458	SER	0	-0.003	0.007	64.363	0.037	0.037	0.000	0.000	0.000	0.000
454	A	459	PRO	0	0.001	0.001	65.267	-0.074	-0.074	0.000	0.000	0.000	0.000
455	A	460	TYR	0	-0.010	-0.023	66.347	-0.027	-0.027	0.000	0.000	0.000	0.000
456	A	461	LEU	0	-0.031	-0.012	64.233	0.019	0.019	0.000	0.000	0.000	0.000
457	A	462	PRO	0	0.050	0.032	67.138	-0.075	-0.075	0.000	0.000	0.000	0.000
458	A	463	PHE	0	0.041	0.007	68.939	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	464	GLY	0	0.010	0.008	65.519	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	465	GLY	0	0.031	-0.006	64.834	0.076	0.076	0.000	0.000	0.000	0.000
461	A	466	GLY	0	0.049	0.034	63.610	-0.064	-0.064	0.000	0.000	0.000	0.000
462	A	467	ARG	1	0.926	0.948	60.521	5.210	5.210	0.000	0.000	0.000	0.000
463	A	468	HIS	0	-0.014	-0.030	59.781	0.031	0.031	0.000	0.000	0.000	0.000
464	A	469	ARG	1	0.775	0.913	64.435	4.491	4.491	0.000	0.000	0.000	0.000
465	A	470	CYS	-1	-0.739	-0.806	67.344	-4.472	-4.472	0.000	0.000	0.000	0.000
466	A	471	ILE	0	-0.060	-0.052	70.118	0.019	0.019	0.000	0.000	0.000	0.000
467	A	472	GLY	0	-0.043	-0.048	73.312	0.061	0.061	0.000	0.000	0.000	0.000
468	A	473	GLU	-1	-0.714	-0.801	74.196	-4.256	-4.256	0.000	0.000	0.000	0.000
469	A	474	HIS	0	0.025	0.009	75.733	0.036	0.036	0.000	0.000	0.000	0.000
470	A	475	PHE	0	0.023	0.013	78.327	0.056	0.056	0.000	0.000	0.000	0.000
471	A	476	ALA	0	0.002	0.002	76.291	0.039	0.039	0.000	0.000	0.000	0.000
472	A	477	TYR	0	0.017	-0.004	76.717	0.003	0.003	0.000	0.000	0.000	0.000
473	A	478	CYS	0	-0.029	0.001	80.682	0.068	0.068	0.000	0.000	0.000	0.000
474	A	479	GLN	0	-0.015	0.000	79.413	0.003	0.003	0.000	0.000	0.000	0.000
475	A	480	LEU	0	-0.010	-0.012	77.374	0.037	0.037	0.000	0.000	0.000	0.000
476	A	481	GLY	0	0.047	0.034	82.091	0.029	0.029	0.000	0.000	0.000	0.000
477	A	482	VAL	0	-0.005	-0.012	85.067	0.048	0.048	0.000	0.000	0.000	0.000
478	A	483	LEU	0	-0.007	0.002	82.691	0.039	0.039	0.000	0.000	0.000	0.000
479	A	484	MET	0	-0.006	-0.006	82.930	0.020	0.020	0.000	0.000	0.000	0.000
480	A	485	SER	0	0.021	0.015	86.061	0.048	0.048	0.000	0.000	0.000	0.000
481	A	486	ILE	0	-0.027	-0.010	89.493	0.040	0.040	0.000	0.000	0.000	0.000
482	A	487	PHE	0	0.054	0.013	85.128	0.036	0.036	0.000	0.000	0.000	0.000
483	A	488	ILE	0	-0.029	0.003	87.312	0.031	0.031	0.000	0.000	0.000	0.000
484	A	489	ARG	1	0.884	0.930	90.466	3.490	3.490	0.000	0.000	0.000	0.000
485	A	490	THR	0	-0.050	-0.025	92.960	0.054	0.054	0.000	0.000	0.000	0.000
486	A	491	LEU	0	-0.040	-0.019	89.479	0.030	0.030	0.000	0.000	0.000	0.000
487	A	492	LYS	1	0.959	1.003	90.869	3.400	3.400	0.000	0.000	0.000	0.000
488	A	493	TRP	0	-0.036	-0.044	83.741	0.022	0.022	0.000	0.000	0.000	0.000
489	A	494	HIS	1	0.869	0.951	86.004	3.643	3.643	0.000	0.000	0.000	0.000
490	A	495	TYR	0	0.067	0.024	78.669	-0.016	-0.016	0.000	0.000	0.000	0.000
491	A	496	PRO	0	-0.032	-0.012	82.374	0.052	0.052	0.000	0.000	0.000	0.000
492	A	497	GLU	-1	-0.886	-0.944	83.569	-3.726	-3.726	0.000	0.000	0.000	0.000
493	A	498	GLY	0	-0.001	-0.005	81.225	-0.034	-0.034	0.000	0.000	0.000	0.000
494	A	499	LYS	1	0.823	0.923	77.818	4.064	4.064	0.000	0.000	0.000	0.000
495	A	500	THR	0	0.030	-0.002	75.752	0.026	0.026	0.000	0.000	0.000	0.000
496	A	501	VAL	0	-0.042	-0.009	73.611	-0.023	-0.023	0.000	0.000	0.000	0.000
497	A	502	PRO	0	-0.023	0.008	72.147	-0.045	-0.045	0.000	0.000	0.000	0.000
498	A	503	PRO	0	0.054	0.015	67.177	-0.008	-0.008	0.000	0.000	0.000	0.000
499	A	504	PRO	0	-0.025	-0.023	66.083	0.037	0.037	0.000	0.000	0.000	0.000
500	A	505	ASP	-1	-0.831	-0.872	64.229	-5.087	-5.087	0.000	0.000	0.000	0.000
501	A	506	PHE	0	-0.034	-0.035	60.993	0.022	0.022	0.000	0.000	0.000	0.000
502	A	507	THR	0	-0.071	-0.047	59.872	-0.088	-0.088	0.000	0.000	0.000	0.000
503	A	508	SER	0	0.012	-0.003	61.402	-0.040	-0.040	0.000	0.000	0.000	0.000
504	A	509	MET	0	-0.086	-0.047	60.628	-0.043	-0.043	0.000	0.000	0.000	0.000
505	A	510	VAL	0	-0.007	-0.002	64.305	0.006	0.006	0.000	0.000	0.000	0.000
506	A	511	THR	0	-0.044	-0.009	64.600	0.014	0.014	0.000	0.000	0.000	0.000
507	A	512	LEU	0	-0.002	0.001	66.932	0.077	0.077	0.000	0.000	0.000	0.000
508	A	513	PRO	0	0.014	-0.002	69.184	-0.053	-0.053	0.000	0.000	0.000	0.000
509	A	514	THR	0	-0.026	-0.027	68.690	-0.020	-0.020	0.000	0.000	0.000	0.000
510	A	515	GLY	0	-0.005	0.011	70.555	0.070	0.070	0.000	0.000	0.000	0.000
511	A	516	PRO	0	-0.040	-0.022	72.432	-0.043	-0.043	0.000	0.000	0.000	0.000
512	A	517	ALA	0	0.035	0.010	75.136	0.017	0.017	0.000	0.000	0.000	0.000
513	A	518	LYS	1	0.832	0.901	77.014	4.104	4.104	0.000	0.000	0.000	0.000
514	A	519	ILE	0	0.013	0.014	80.682	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	520	ILE	0	-0.011	-0.007	83.654	0.013	0.013	0.000	0.000	0.000	0.000
516	A	521	TRP	0	0.002	0.006	87.443	0.010	0.010	0.000	0.000	0.000	0.000
517	A	522	GLU	-1	-0.881	-0.945	89.744	-3.459	-3.459	0.000	0.000	0.000	0.000
518	A	523	LYS	1	0.767	0.871	93.501	3.286	3.286	0.000	0.000	0.000	0.000
519	A	524	ARG	1	0.830	0.926	91.740	3.505	3.505	0.000	0.000	0.000	0.000
520	A	525	ASN	0	0.050	0.026	97.515	0.038	0.038	0.000	0.000	0.000	0.000
521	A	526	PRO	0	0.037	-0.001	99.779	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	527	GLU	-1	-0.893	-0.933	100.817	-3.069	-3.069	0.000	0.000	0.000	0.000
523	A	528	GLN	0	-0.033	0.000	97.686	0.008	0.008	0.000	0.000	0.000	0.000
524	A	529	LYS	1	0.903	0.953	100.747	3.152	3.152	0.000	0.000	0.000	0.000
525	A	530	ILE	0	-0.021	-0.001	94.974	0.006	0.006	0.000	0.000	0.000	0.000
526	A	531	GLY	0	0.048	0.027	99.198	0.007	0.007	0.000	0.000	0.000	0.000
527	A	532	GLY	0	0.016	0.005	99.372	-0.039	-0.039	0.000	0.000	0.000	0.000
528	A	533	ARG	1	0.935	0.954	100.365	3.197	3.197	0.000	0.000	0.000	0.000
529	A	534	HIS	0	-0.027	-0.016	96.664	-0.029	-0.029	0.000	0.000	0.000	0.000
530	A	535	HIS	-1	-0.890	-0.925	96.239	-3.322	-3.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)