FMO DATABASE

FMODB ID: KQLM3

Calculation Name: 1GQ1-A-Xray549

Preferred Name:

Target Type:

Ligand Name: heme d | heme c | sulfate ion | glycerol

Ligand 3-letter code: DHE | HEC | SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GQ1

Chain ID: A

ChEMBL ID:

UniProt ID: P72181

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	559
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-12082742.05878
FMO2-HF: Nuclear repulsion	11867068.077323
FMO2-HF: Total energy	-215673.981457
FMO2-MP2: Total energy	-216306.651542

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-28.661	-25.337	8.882	-5.34	-6.867	0.048

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.043

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	11	ALA	0	0.025	0.022	1.949	-14.246	-12.501	8.456	-4.806	-5.395	0.045
4	A	12	ALA	0	0.023	0.018	3.438	-4.773	-3.633	0.064	-0.316	-0.889	0.004
5	A	13	ALA	0	0.036	0.035	4.980	-0.502	-0.387	-0.001	-0.011	-0.103	0.000
85	A	93	TYR	0	-0.019	0.003	2.614	-2.201	-1.877	0.363	-0.207	-0.480	-0.001
6	A	14	LEU	0	-0.075	-0.055	6.914	-0.339	-0.339	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.965	-0.973	8.485	-0.582	-0.582	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.889	-0.940	7.677	-4.054	-4.054	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.090	-0.058	10.507	-0.255	-0.255	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.849	0.938	11.868	-1.200	-1.200	0.000	0.000	0.000	0.000
11	A	19	THR	0	0.013	0.003	14.444	-0.276	-0.276	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.886	0.964	13.012	0.253	0.253	0.000	0.000	0.000	0.000
13	A	21	THR	0	-0.015	-0.044	19.505	0.014	0.014	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.860	-0.930	20.095	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	23	ASN	0	0.029	0.009	15.867	0.029	0.029	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.882	0.943	19.850	-0.205	-0.205	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.014	-0.034	22.554	0.003	0.003	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.864	-0.907	20.062	-0.702	-0.702	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.067	-0.043	23.150	0.061	0.061	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.044	-0.017	23.988	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.052	-0.041	25.410	0.024	0.024	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.725	-0.857	27.630	-0.179	-0.179	0.000	0.000	0.000	0.000
23	A	31	ASN	0	-0.064	-0.039	29.468	0.048	0.048	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.023	-0.022	27.993	0.009	0.009	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.046	-0.018	27.850	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.067	-0.025	29.405	0.043	0.043	0.000	0.000	0.000	0.000
27	A	35	GLN	0	-0.046	-0.016	32.122	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.921	-0.944	31.660	-0.220	-0.220	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.050	-0.033	28.055	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.011	-0.003	31.338	0.026	0.026	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.013	0.010	28.206	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	40	PRO	0	-0.051	-0.004	25.133	0.016	0.016	0.000	0.000	0.000	0.000
33	A	41	GLY	0	-0.030	-0.021	27.263	0.024	0.024	0.000	0.000	0.000	0.000
34	A	42	ALA	0	0.010	0.002	23.718	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	43	PRO	0	-0.048	-0.019	22.336	0.050	0.050	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.889	-0.967	23.844	-0.601	-0.601	0.000	0.000	0.000	0.000
37	A	45	GLY	0	-0.017	0.001	20.549	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.059	-0.021	18.911	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.016	-0.005	20.632	0.114	0.114	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.009	-0.005	22.168	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.025	0.002	21.331	0.056	0.056	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.019	-0.033	25.142	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.809	-0.919	28.071	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	52	ALA	0	-0.024	-0.002	29.537	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.084	0.056	24.952	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	54	TYR	0	0.050	0.017	23.349	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	55	ASN	0	-0.002	-0.027	25.643	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.921	-0.954	24.911	0.041	0.041	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.020	-0.006	21.332	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	ASN	0	0.037	0.022	22.609	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.873	0.925	24.766	0.041	0.041	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.013	0.001	20.513	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.012	-0.032	17.309	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.016	-0.004	21.416	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	63	GLU	-1	-0.840	-0.894	24.374	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.845	0.925	20.022	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	65	CYS	0	-0.013	0.014	17.001	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.030	0.016	18.603	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.031	0.034	21.100	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	68	CYS	0	0.037	0.028	16.298	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	69	HIS	0	-0.007	-0.033	12.608	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	70	GLY	0	0.017	0.030	17.758	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.023	-0.017	20.909	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.064	-0.030	23.297	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.814	0.911	17.953	1.207	1.207	0.000	0.000	0.000	0.000
66	A	74	LYS	1	0.972	0.971	18.120	1.246	1.246	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.001	0.019	17.535	-0.101	-0.101	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.020	-0.014	18.040	0.178	0.178	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.031	-0.017	18.246	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.004	0.016	14.213	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.912	0.939	9.490	4.467	4.467	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.030	0.026	13.849	0.101	0.101	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.028	-0.010	11.870	-0.575	-0.575	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.029	-0.033	14.982	0.228	0.228	0.000	0.000	0.000	0.000
75	A	83	PRO	0	0.038	0.002	16.348	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.856	-0.894	17.131	-1.959	-1.959	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.001	-0.011	12.976	-0.246	-0.246	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.055	-0.046	12.027	-0.564	-0.564	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.763	0.843	12.480	1.155	1.155	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.928	-0.949	12.166	-2.491	-2.491	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.110	-0.045	6.549	-0.626	-0.626	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.025	0.016	8.955	0.062	0.062	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.022	-0.015	10.661	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.842	-0.926	9.842	-0.286	-0.286	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.009	0.006	7.204	0.099	0.099	0.000	0.000	0.000	0.000
87	A	95	GLN	0	-0.026	-0.028	9.849	0.464	0.464	0.000	0.000	0.000	0.000
88	A	96	SER	0	-0.026	-0.017	6.755	0.894	0.894	0.000	0.000	0.000	0.000
89	A	97	PHE	0	-0.056	-0.031	5.396	1.443	1.443	0.000	0.000	0.000	0.000
90	A	98	ILE	0	0.034	0.006	8.069	0.508	0.508	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.025	-0.025	10.054	0.153	0.153	0.000	0.000	0.000	0.000
92	A	100	TYR	0	-0.066	-0.024	5.870	1.554	1.554	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.019	0.008	11.303	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	102	SER	0	-0.057	-0.035	13.528	-0.255	-0.255	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.008	0.000	14.713	0.206	0.206	0.000	0.000	0.000	0.000
96	A	104	ALA	0	-0.017	0.002	17.479	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.032	0.015	21.197	-0.078	-0.078	0.000	0.000	0.000	0.000
98	A	106	MET	0	-0.003	0.008	23.735	0.064	0.064	0.000	0.000	0.000	0.000
99	A	107	PRO	0	0.015	0.003	27.039	0.029	0.029	0.000	0.000	0.000	0.000
100	A	108	ASN	0	-0.018	-0.026	29.262	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	109	TRP	0	-0.007	0.002	28.652	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.022	0.012	26.778	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	111	THR	0	0.004	-0.005	21.837	0.083	0.083	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.036	-0.012	22.346	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.035	0.023	19.051	0.070	0.070	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.919	-0.940	17.950	0.798	0.798	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.015	0.007	16.108	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	116	SER	0	0.017	0.012	18.387	0.162	0.162	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.044	0.002	17.244	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.927	-0.954	18.274	0.202	0.202	0.000	0.000	0.000	0.000
111	A	119	GLN	0	0.052	0.015	20.295	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.031	0.002	13.639	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.808	-0.894	15.993	0.203	0.203	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.039	-0.009	17.616	-0.189	-0.189	0.000	0.000	0.000	0.000
115	A	123	MET	0	-0.020	-0.002	16.441	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.006	0.000	13.664	-0.243	-0.243	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.040	-0.034	14.928	-0.257	-0.257	0.000	0.000	0.000	0.000
118	A	126	TYR	0	-0.021	-0.029	18.037	-0.127	-0.127	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.008	-0.005	13.684	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.017	0.027	13.828	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.014	0.016	17.255	0.054	0.054	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.804	-0.892	20.825	-1.076	-1.076	0.000	0.000	0.000	0.000
123	A	131	PRO	0	-0.019	0.002	21.653	0.082	0.082	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.002	0.002	24.408	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.013	-0.015	27.504	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	134	PRO	0	0.019	0.012	27.862	0.039	0.039	0.000	0.000	0.000	0.000
127	A	135	PRO	0	-0.004	0.003	31.015	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.788	-0.854	33.593	-0.490	-0.490	0.000	0.000	0.000	0.000
129	A	137	PHE	0	0.002	-0.009	36.199	0.023	0.023	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.054	0.031	38.855	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	139	MET	0	0.064	0.035	41.727	0.019	0.019	0.000	0.000	0.000	0.000
132	A	140	LYS	1	0.911	0.966	45.247	0.220	0.220	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.800	-0.906	41.597	-0.249	-0.249	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.038	0.000	40.880	0.016	0.016	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.798	0.856	45.131	0.205	0.205	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.998	-0.977	47.115	-0.169	-0.169	0.000	0.000	0.000	0.000
137	A	145	SER	0	-0.063	-0.047	45.179	0.012	0.012	0.000	0.000	0.000	0.000
138	A	146	TRP	0	-0.050	-0.027	47.264	0.007	0.007	0.000	0.000	0.000	0.000
139	A	147	LYS	1	0.847	0.927	49.521	0.141	0.141	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.029	0.016	52.298	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	HIS	0	-0.065	-0.038	51.442	0.004	0.004	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.002	0.002	56.459	0.006	0.006	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.039	0.033	58.153	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	152	PRO	0	0.004	-0.015	58.157	0.004	0.004	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.926	-0.969	60.606	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	154	ASP	-1	-0.966	-0.971	62.724	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.733	0.854	56.064	0.109	0.109	0.000	0.000	0.000	0.000
148	A	156	PRO	0	-0.004	0.022	61.655	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.005	-0.017	63.537	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	158	GLN	0	-0.034	-0.018	64.862	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.042	-0.024	61.383	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.933	-0.982	63.538	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	161	ASN	0	-0.085	-0.049	59.729	0.006	0.006	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.917	-0.973	63.516	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	163	TRP	0	-0.005	-0.005	55.155	0.002	0.002	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.824	-0.912	58.422	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.007	-0.014	56.374	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	166	GLU	-1	-0.845	-0.912	54.764	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	167	ASN	0	0.015	-0.008	53.752	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.017	0.011	52.411	0.005	0.005	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.008	-0.009	47.021	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.010	-0.006	45.805	0.008	0.008	0.000	0.000	0.000	0.000
163	A	171	VAL	0	-0.005	-0.020	43.807	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.025	-0.008	39.062	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.016	0.010	41.485	0.011	0.011	0.000	0.000	0.000	0.000
166	A	174	ARG	1	0.879	0.935	32.140	0.053	0.053	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.813	-0.920	35.810	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.023	-0.011	38.760	0.009	0.009	0.000	0.000	0.000	0.000
169	A	177	GLY	0	-0.035	-0.002	41.286	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	178	GLN	0	-0.038	-0.041	42.268	0.001	0.001	0.000	0.000	0.000	0.000
171	A	179	ILE	0	-0.007	0.000	43.843	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.017	0.009	46.207	0.006	0.006	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.030	-0.012	48.485	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	182	ILE	0	-0.026	-0.025	48.435	0.007	0.007	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.814	-0.902	52.268	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.028	0.004	53.100	0.006	0.006	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.086	-0.044	54.107	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.054	-0.068	57.136	0.005	0.005	0.000	0.000	0.000	0.000
179	A	187	TYR	0	-0.063	-0.066	52.780	0.009	0.009	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.850	-0.888	54.206	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.021	-0.013	50.458	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.852	0.936	53.971	0.015	0.015	0.000	0.000	0.000	0.000
183	A	191	SER	0	-0.008	-0.008	53.989	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	VAL	0	-0.013	-0.006	48.873	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.034	-0.003	49.698	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.858	-0.915	47.609	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.027	-0.018	43.095	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.022	-0.005	44.740	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	197	TYR	0	-0.052	-0.036	39.762	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.030	0.026	36.683	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	VAL	0	-0.006	-0.001	37.883	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	200	HIS	0	-0.034	-0.017	32.083	0.014	0.014	0.000	0.000	0.000	0.000
193	A	201	ILE	0	-0.034	-0.017	36.611	0.003	0.003	0.000	0.000	0.000	0.000
194	A	202	SER	0	0.006	0.023	39.639	0.007	0.007	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.844	0.926	39.371	0.168	0.168	0.000	0.000	0.000	0.000
196	A	204	LEU	0	0.045	0.031	45.259	0.006	0.006	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.018	-0.014	48.745	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.033	0.008	51.179	0.006	0.006	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.052	-0.051	52.671	0.006	0.006	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.014	-0.003	53.525	0.007	0.007	0.000	0.000	0.000	0.000
201	A	209	ARG	1	0.741	0.869	54.572	0.091	0.091	0.000	0.000	0.000	0.000
202	A	210	TYR	0	0.022	0.004	52.359	0.006	0.006	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.007	0.009	47.272	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.003	-0.011	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.009	-0.002	43.534	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.008	0.001	38.153	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	215	GLY	0	0.068	0.011	38.912	0.011	0.011	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.790	0.874	29.822	0.160	0.160	0.000	0.000	0.000	0.000
209	A	217	ASP	-1	-0.758	-0.894	34.181	-0.210	-0.210	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.018	-0.009	36.101	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	219	LYS	1	0.807	0.907	37.880	0.130	0.130	0.000	0.000	0.000	0.000
212	A	220	VAL	0	0.009	0.005	41.287	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	ASN	0	0.023	0.020	43.792	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	222	MET	0	-0.021	0.016	47.116	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	223	ILE	0	0.006	0.000	48.929	0.006	0.006	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.755	-0.860	52.244	-0.087	-0.087	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.016	0.002	52.469	0.008	0.008	0.000	0.000	0.000	0.000
218	A	226	TRP	0	0.002	-0.003	56.405	0.005	0.005	0.000	0.000	0.000	0.000
219	A	227	MET	0	0.014	0.023	58.804	0.003	0.003	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.900	0.945	60.835	0.032	0.032	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.908	-0.949	59.596	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	230	PRO	0	-0.037	0.001	55.643	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	231	THR	0	0.052	0.016	54.089	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	THR	0	-0.003	0.001	50.531	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.005	-0.006	52.822	0.003	0.003	0.000	0.000	0.000	0.000
226	A	234	ALA	0	0.007	0.001	51.998	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.843	-0.900	47.622	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	236	ILE	0	-0.009	-0.009	44.871	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.839	0.941	37.915	0.219	0.219	0.000	0.000	0.000	0.000
230	A	238	ILE	0	0.026	-0.007	38.411	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.020	0.001	36.615	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	240	SER	0	-0.053	-0.032	33.528	0.028	0.028	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.732	-0.835	29.892	-0.282	-0.282	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.020	0.009	32.953	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.798	0.889	29.135	0.312	0.312	0.000	0.000	0.000	0.000
236	A	244	SER	0	-0.012	-0.008	34.398	0.022	0.022	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.002	-0.006	36.986	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	246	GLU	-1	-0.828	-0.891	40.748	-0.176	-0.176	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.010	-0.023	43.385	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	248	SER	0	-0.029	-0.037	47.000	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.766	0.871	44.969	0.173	0.173	0.000	0.000	0.000	0.000
242	A	250	MET	0	-0.034	0.019	49.949	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	GLU	-1	-0.916	-0.963	51.857	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	252	GLY	0	-0.045	-0.031	55.603	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	253	TRP	0	-0.052	-0.035	52.925	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.737	-0.856	53.371	-0.138	-0.138	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.779	-0.843	53.385	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.819	0.916	53.360	0.136	0.136	0.000	0.000	0.000	0.000
249	A	257	TYR	0	-0.023	-0.017	48.446	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	258	ALA	0	0.024	0.022	46.114	0.005	0.005	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.057	-0.017	40.846	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.023	0.004	39.926	0.010	0.010	0.000	0.000	0.000	0.000
253	A	261	GLY	0	0.025	0.000	36.159	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.025	-0.017	34.274	0.015	0.015	0.000	0.000	0.000	0.000
255	A	263	TYR	0	-0.038	-0.040	28.370	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.030	0.006	28.037	-0.073	-0.073	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.050	0.010	31.591	0.043	0.043	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.019	0.007	29.360	0.019	0.019	0.000	0.000	0.000	0.000
259	A	267	GLN	0	-0.021	-0.012	31.892	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	268	TYR	0	0.033	0.015	35.493	0.004	0.004	0.000	0.000	0.000	0.000
261	A	269	VAL	0	-0.033	-0.025	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.027	0.017	41.798	0.008	0.008	0.000	0.000	0.000	0.000
263	A	271	MET	0	-0.040	-0.024	43.678	0.002	0.002	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.780	-0.881	47.787	-0.151	-0.151	0.000	0.000	0.000	0.000
265	A	273	GLY	0	-0.017	-0.006	51.046	0.002	0.002	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.893	-0.943	52.033	-0.112	-0.112	0.000	0.000	0.000	0.000
267	A	275	THR	0	-0.014	-0.041	53.592	0.006	0.006	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.040	0.019	47.082	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	GLU	-1	-0.797	-0.860	49.072	-0.183	-0.183	0.000	0.000	0.000	0.000
270	A	278	PRO	0	-0.015	-0.006	46.412	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.836	0.911	47.977	0.183	0.183	0.000	0.000	0.000	0.000
272	A	280	LYS	1	0.903	0.951	44.500	0.292	0.292	0.000	0.000	0.000	0.000
273	A	281	ILE	0	0.010	0.014	40.196	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	GLN	0	-0.004	0.005	39.327	0.013	0.013	0.000	0.000	0.000	0.000
275	A	283	SER	0	0.014	0.009	34.930	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.003	-0.033	31.723	0.018	0.018	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.729	0.844	30.150	0.526	0.526	0.000	0.000	0.000	0.000
278	A	286	GLY	0	0.019	0.006	30.041	0.043	0.043	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.032	-0.001	28.925	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	288	THR	0	0.013	-0.001	23.821	0.069	0.069	0.000	0.000	0.000	0.000
281	A	289	TYR	0	-0.061	-0.054	26.282	0.033	0.033	0.000	0.000	0.000	0.000
282	A	290	ASP	-1	-0.796	-0.875	23.913	-1.036	-1.036	0.000	0.000	0.000	0.000
283	A	291	GLU	-1	-0.970	-1.005	20.805	-1.500	-1.500	0.000	0.000	0.000	0.000
284	A	292	GLN	0	-0.087	-0.031	25.202	0.039	0.039	0.000	0.000	0.000	0.000
285	A	293	GLU	-1	-0.915	-0.943	21.663	-1.448	-1.448	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.030	-0.032	25.903	0.053	0.053	0.000	0.000	0.000	0.000
287	A	295	HIS	0	0.020	0.001	21.866	0.004	0.004	0.000	0.000	0.000	0.000
288	A	296	PRO	0	-0.012	-0.010	24.418	0.074	0.074	0.000	0.000	0.000	0.000
289	A	297	GLU	-1	-0.773	-0.884	24.261	-0.766	-0.766	0.000	0.000	0.000	0.000
290	A	298	PRO	0	-0.018	0.000	26.167	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	299	ARG	1	0.770	0.872	22.645	0.841	0.841	0.000	0.000	0.000	0.000
292	A	300	VAL	0	-0.005	0.008	29.157	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	301	ALA	0	-0.016	0.000	29.706	0.015	0.015	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.018	0.005	31.713	0.029	0.029	0.000	0.000	0.000	0.000
295	A	303	ILE	0	-0.027	-0.018	34.781	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	304	LEU	0	0.002	0.010	38.196	0.019	0.019	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.039	0.009	41.173	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	306	SER	0	-0.011	0.002	44.561	0.011	0.011	0.000	0.000	0.000	0.000
299	A	307	HIS	1	0.856	0.918	46.188	0.172	0.172	0.000	0.000	0.000	0.000
300	A	308	TYR	0	-0.036	-0.010	48.734	0.008	0.008	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.781	0.864	45.393	0.259	0.259	0.000	0.000	0.000	0.000
302	A	310	PRO	0	0.023	0.027	49.110	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.829	-0.898	44.885	-0.275	-0.275	0.000	0.000	0.000	0.000
304	A	312	PHE	0	-0.013	-0.016	42.288	0.008	0.008	0.000	0.000	0.000	0.000
305	A	313	ILE	0	-0.006	-0.002	38.417	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	314	VAL	0	0.003	-0.002	35.485	0.009	0.009	0.000	0.000	0.000	0.000
307	A	315	ASN	0	0.029	-0.003	31.822	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	316	VAL	0	-0.028	-0.014	29.818	0.003	0.003	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.885	0.929	24.422	0.548	0.548	0.000	0.000	0.000	0.000
310	A	318	GLU	-1	-0.776	-0.889	22.984	-0.793	-0.793	0.000	0.000	0.000	0.000
311	A	319	THR	0	0.010	0.006	24.336	-0.088	-0.088	0.000	0.000	0.000	0.000
312	A	320	GLY	0	0.042	0.024	27.089	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	321	LYS	1	0.781	0.892	28.409	0.662	0.662	0.000	0.000	0.000	0.000
314	A	322	ILE	0	0.031	0.017	32.121	0.011	0.011	0.000	0.000	0.000	0.000
315	A	323	LEU	0	-0.025	-0.009	35.078	0.006	0.006	0.000	0.000	0.000	0.000
316	A	324	LEU	0	-0.007	0.018	37.967	0.018	0.018	0.000	0.000	0.000	0.000
317	A	325	VAL	0	-0.016	-0.025	40.737	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	326	ASP	-1	-0.790	-0.858	43.493	-0.220	-0.220	0.000	0.000	0.000	0.000
319	A	327	TYR	0	0.006	-0.003	46.862	0.001	0.001	0.000	0.000	0.000	0.000
320	A	328	THR	0	-0.070	-0.064	49.316	0.011	0.011	0.000	0.000	0.000	0.000
321	A	329	ASP	-1	-0.821	-0.894	51.357	-0.211	-0.211	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.005	-0.002	47.405	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.940	-0.961	48.699	-0.230	-0.230	0.000	0.000	0.000	0.000
324	A	332	ASN	0	-0.173	-0.114	49.752	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.055	-0.014	43.697	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	334	LYS	1	0.884	0.937	46.180	0.243	0.243	0.000	0.000	0.000	0.000
327	A	335	THR	0	-0.018	-0.016	41.484	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	336	THR	0	-0.028	-0.010	40.832	0.004	0.004	0.000	0.000	0.000	0.000
329	A	337	GLU	-1	-0.869	-0.918	34.614	-0.542	-0.542	0.000	0.000	0.000	0.000
330	A	338	ILE	0	-0.033	-0.012	36.090	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.013	-0.010	32.429	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	340	ALA	0	-0.005	-0.006	31.500	0.031	0.031	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.723	-0.844	25.705	-0.836	-0.836	0.000	0.000	0.000	0.000
334	A	342	ARG	1	0.781	0.891	20.411	1.268	1.268	0.000	0.000	0.000	0.000
335	A	343	PHE	0	0.024	-0.010	19.827	0.004	0.004	0.000	0.000	0.000	0.000
336	A	344	LEU	0	-0.012	0.027	24.777	0.055	0.055	0.000	0.000	0.000	0.000
337	A	345	HIS	0	0.018	0.016	27.424	-0.060	-0.060	0.000	0.000	0.000	0.000
338	A	346	ASP	-1	-0.761	-0.888	29.392	-0.269	-0.269	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.052	0.036	32.630	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.000	0.014	35.372	0.014	0.014	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.031	-0.013	39.162	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	350	ASP	-1	-0.708	-0.826	42.309	-0.173	-0.173	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.030	0.021	43.770	0.004	0.004	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.106	-0.079	47.113	0.006	0.006	0.000	0.000	0.000	0.000
345	A	353	HIS	0	0.000	-0.025	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	354	ARG	1	0.850	0.918	46.519	0.201	0.201	0.000	0.000	0.000	0.000
347	A	355	TYR	0	-0.022	-0.011	41.914	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	356	PHE	0	0.005	0.007	35.706	0.010	0.010	0.000	0.000	0.000	0.000
349	A	357	ILE	0	0.004	0.011	35.869	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.048	-0.040	32.662	0.003	0.003	0.000	0.000	0.000	0.000
351	A	359	ALA	0	0.059	0.029	28.902	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	360	ALA	0	-0.016	-0.014	26.510	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	361	ASN	0	0.025	0.021	24.365	-0.092	-0.092	0.000	0.000	0.000	0.000
354	A	362	ALA	0	0.043	0.007	19.739	0.017	0.017	0.000	0.000	0.000	0.000
355	A	363	ARG	1	0.788	0.876	20.411	0.985	0.985	0.000	0.000	0.000	0.000
356	A	364	ASN	0	0.025	0.013	21.932	0.021	0.021	0.000	0.000	0.000	0.000
357	A	365	LYS	1	0.838	0.912	24.553	0.712	0.712	0.000	0.000	0.000	0.000
358	A	366	LEU	0	0.000	0.007	28.242	0.011	0.011	0.000	0.000	0.000	0.000
359	A	367	VAL	0	-0.028	-0.014	30.750	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	368	VAL	0	0.008	0.010	33.359	0.026	0.026	0.000	0.000	0.000	0.000
361	A	369	ILE	0	0.009	-0.004	36.262	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	370	ASP	-1	-0.753	-0.868	39.427	-0.216	-0.216	0.000	0.000	0.000	0.000
363	A	371	THR	0	-0.037	-0.050	42.384	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	372	LYS	1	0.891	0.959	44.676	0.201	0.201	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.959	-0.992	45.939	-0.224	-0.224	0.000	0.000	0.000	0.000
366	A	374	GLY	0	-0.031	-0.014	43.853	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	375	LYS	1	0.935	0.960	41.058	0.261	0.261	0.000	0.000	0.000	0.000
368	A	376	LEU	0	0.047	0.022	34.628	0.013	0.013	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.102	-0.044	38.360	0.012	0.012	0.000	0.000	0.000	0.000
370	A	378	ALA	0	0.033	0.014	36.451	0.003	0.003	0.000	0.000	0.000	0.000
371	A	379	ILE	0	-0.022	-0.018	29.746	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	380	GLU	-1	-0.895	-0.922	31.929	-0.366	-0.366	0.000	0.000	0.000	0.000
373	A	381	ASP	-1	-0.860	-0.930	25.839	-0.520	-0.520	0.000	0.000	0.000	0.000
374	A	382	THR	0	-0.026	-0.015	27.998	0.049	0.049	0.000	0.000	0.000	0.000
375	A	383	GLY	0	-0.009	0.000	27.739	0.040	0.040	0.000	0.000	0.000	0.000
376	A	384	GLY	0	0.011	0.014	26.236	0.043	0.043	0.000	0.000	0.000	0.000
377	A	385	GLN	0	-0.048	-0.025	21.043	-0.138	-0.138	0.000	0.000	0.000	0.000
378	A	386	THR	0	-0.032	-0.038	21.493	0.028	0.028	0.000	0.000	0.000	0.000
379	A	387	PRO	0	-0.037	-0.004	24.185	0.061	0.061	0.000	0.000	0.000	0.000
380	A	388	HIS	1	0.759	0.856	27.866	0.166	0.166	0.000	0.000	0.000	0.000
381	A	389	PRO	0	0.054	0.047	29.929	0.032	0.032	0.000	0.000	0.000	0.000
382	A	390	GLY	0	0.029	0.015	33.158	0.029	0.029	0.000	0.000	0.000	0.000
383	A	391	ARG	1	0.824	0.907	35.034	0.113	0.113	0.000	0.000	0.000	0.000
384	A	392	GLY	0	0.042	0.016	37.229	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	393	ALA	0	-0.055	-0.019	37.997	0.014	0.014	0.000	0.000	0.000	0.000
386	A	394	ASN	0	-0.046	-0.052	41.205	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	395	PHE	0	0.021	0.000	41.540	0.013	0.013	0.000	0.000	0.000	0.000
388	A	396	VAL	0	-0.024	-0.013	46.190	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	397	HIS	0	0.085	0.053	43.627	0.006	0.006	0.000	0.000	0.000	0.000
390	A	398	PRO	0	-0.036	-0.013	47.041	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	399	THR	0	-0.060	-0.036	47.020	0.001	0.001	0.000	0.000	0.000	0.000
392	A	400	PHE	0	-0.016	-0.020	42.094	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	401	GLY	0	0.011	0.015	46.351	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	402	PRO	0	-0.023	-0.018	46.812	0.004	0.004	0.000	0.000	0.000	0.000
395	A	403	VAL	0	-0.009	0.014	41.739	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	404	TRP	0	0.032	0.016	34.411	0.001	0.001	0.000	0.000	0.000	0.000
397	A	405	ALA	0	-0.005	0.000	37.601	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	406	THR	0	-0.026	-0.029	31.913	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	407	SER	0	0.022	0.026	32.468	0.000	0.000	0.000	0.000	0.000	0.000
400	A	408	HIS	1	0.842	0.905	26.848	0.146	0.146	0.000	0.000	0.000	0.000
401	A	409	MET	0	-0.018	0.024	24.413	0.046	0.046	0.000	0.000	0.000	0.000
402	A	410	GLY	0	0.044	0.019	22.827	0.060	0.060	0.000	0.000	0.000	0.000
403	A	411	ASP	-1	-0.846	-0.890	23.368	-0.051	-0.051	0.000	0.000	0.000	0.000
404	A	412	ASP	-1	-0.893	-0.956	26.100	0.078	0.078	0.000	0.000	0.000	0.000
405	A	413	SER	0	-0.021	-0.015	29.028	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	414	VAL	0	-0.033	-0.018	31.350	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	415	ALA	0	0.003	0.009	32.636	0.003	0.003	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.023	-0.014	34.662	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	417	ILE	0	0.000	0.006	35.879	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	418	GLY	0	0.051	0.028	38.518	0.014	0.014	0.000	0.000	0.000	0.000
411	A	419	THR	0	-0.062	-0.063	41.626	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.773	-0.865	43.766	-0.143	-0.143	0.000	0.000	0.000	0.000
413	A	421	PRO	0	-0.020	-0.026	45.595	0.004	0.004	0.000	0.000	0.000	0.000
414	A	422	GLU	-1	-0.976	-0.972	47.326	-0.168	-0.168	0.000	0.000	0.000	0.000
415	A	423	GLY	0	-0.024	-0.021	51.086	0.005	0.005	0.000	0.000	0.000	0.000
416	A	424	HIS	1	0.793	0.879	47.604	0.129	0.129	0.000	0.000	0.000	0.000
417	A	425	PRO	0	0.063	0.035	46.730	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	426	ASP	-1	-0.967	-0.978	45.312	-0.174	-0.174	0.000	0.000	0.000	0.000
419	A	427	ASN	0	-0.020	-0.017	43.182	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.041	-0.006	42.134	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	429	TRP	0	-0.019	-0.032	38.915	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	430	LYS	1	0.898	0.959	37.283	0.190	0.190	0.000	0.000	0.000	0.000
423	A	431	ILE	0	0.008	-0.012	32.825	0.013	0.013	0.000	0.000	0.000	0.000
424	A	432	LEU	0	-0.091	-0.038	36.203	0.003	0.003	0.000	0.000	0.000	0.000
425	A	433	ASP	-1	-0.838	-0.939	37.533	-0.055	-0.055	0.000	0.000	0.000	0.000
426	A	434	SER	0	-0.053	-0.038	31.606	-0.016	-0.016	0.000	0.000	0.000	0.000
427	A	435	PHE	0	0.048	0.045	34.706	0.009	0.009	0.000	0.000	0.000	0.000
428	A	436	PRO	0	0.008	0.025	32.394	-0.014	-0.014	0.000	0.000	0.000	0.000
429	A	437	ALA	0	-0.012	-0.014	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	438	LEU	0	-0.024	-0.012	34.120	0.019	0.019	0.000	0.000	0.000	0.000
431	A	439	GLY	0	0.026	0.007	30.244	0.038	0.038	0.000	0.000	0.000	0.000
432	A	440	GLY	0	-0.014	0.008	26.523	-0.033	-0.033	0.000	0.000	0.000	0.000
433	A	441	GLY	0	-0.004	-0.002	26.844	0.040	0.040	0.000	0.000	0.000	0.000
434	A	442	SER	0	-0.034	-0.009	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	443	LEU	0	-0.051	-0.033	28.809	-0.040	-0.040	0.000	0.000	0.000	0.000
436	A	444	PHE	0	-0.026	-0.029	31.795	-0.040	-0.040	0.000	0.000	0.000	0.000
437	A	445	ILE	0	0.026	0.033	35.314	0.021	0.021	0.000	0.000	0.000	0.000
438	A	446	LYS	1	0.828	0.919	37.714	0.080	0.080	0.000	0.000	0.000	0.000
439	A	447	THR	0	0.027	-0.003	41.492	0.013	0.013	0.000	0.000	0.000	0.000
440	A	448	HIS	0	0.070	0.034	44.953	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	449	PRO	0	0.011	0.007	48.293	0.006	0.006	0.000	0.000	0.000	0.000
442	A	450	ASN	0	-0.062	-0.028	51.020	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	SER	0	-0.068	-0.060	48.924	0.009	0.009	0.000	0.000	0.000	0.000
444	A	452	GLN	0	-0.044	-0.027	50.309	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	453	TYR	0	0.009	0.006	46.417	0.004	0.004	0.000	0.000	0.000	0.000
446	A	454	LEU	0	-0.004	0.016	40.010	-0.011	-0.011	0.000	0.000	0.000	0.000
447	A	455	TYR	0	-0.027	-0.032	41.557	0.016	0.016	0.000	0.000	0.000	0.000
448	A	456	VAL	0	0.014	-0.005	35.089	-0.021	-0.021	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.739	-0.855	34.058	0.004	0.004	0.000	0.000	0.000	0.000
450	A	458	ALA	0	0.092	0.039	31.560	-0.012	-0.012	0.000	0.000	0.000	0.000
451	A	459	THR	0	-0.002	-0.010	31.242	0.023	0.023	0.000	0.000	0.000	0.000
452	A	460	LEU	0	-0.024	-0.027	25.652	0.029	0.029	0.000	0.000	0.000	0.000
453	A	461	ASN	0	-0.001	0.008	26.552	0.079	0.079	0.000	0.000	0.000	0.000
454	A	462	PRO	0	-0.026	-0.018	24.155	0.002	0.002	0.000	0.000	0.000	0.000
455	A	463	GLU	-1	-0.938	-0.965	26.470	0.405	0.405	0.000	0.000	0.000	0.000
456	A	464	ALA	0	0.003	-0.006	29.614	-0.040	-0.040	0.000	0.000	0.000	0.000
457	A	465	GLU	-1	-0.863	-0.929	32.684	0.220	0.220	0.000	0.000	0.000	0.000
458	A	466	ILE	0	-0.002	0.012	30.610	-0.033	-0.033	0.000	0.000	0.000	0.000
459	A	467	SER	0	-0.078	-0.035	31.081	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	468	GLY	0	0.059	0.026	33.079	-0.027	-0.027	0.000	0.000	0.000	0.000
461	A	469	SER	0	-0.068	-0.037	36.258	-0.014	-0.014	0.000	0.000	0.000	0.000
462	A	470	VAL	0	-0.047	-0.027	37.056	-0.011	-0.011	0.000	0.000	0.000	0.000
463	A	471	ALA	0	0.011	0.016	37.539	0.011	0.011	0.000	0.000	0.000	0.000
464	A	472	VAL	0	-0.008	-0.022	39.449	-0.018	-0.018	0.000	0.000	0.000	0.000
465	A	473	PHE	0	0.051	0.031	37.260	0.008	0.008	0.000	0.000	0.000	0.000
466	A	474	ASP	-1	-0.847	-0.922	43.432	-0.008	-0.008	0.000	0.000	0.000	0.000
467	A	475	ILE	0	0.021	0.000	45.226	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	476	LYS	1	0.816	0.893	47.191	0.009	0.009	0.000	0.000	0.000	0.000
469	A	477	ALA	0	-0.027	-0.004	47.658	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	478	MET	0	-0.038	-0.001	42.545	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	479	THR	0	0.006	-0.019	46.095	-0.009	-0.009	0.000	0.000	0.000	0.000
472	A	480	GLY	0	0.010	0.014	42.861	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	481	ASP	-1	-0.892	-0.907	43.581	-0.018	-0.018	0.000	0.000	0.000	0.000
474	A	482	GLY	0	0.007	0.003	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	483	SER	0	-0.130	-0.074	39.202	0.012	0.012	0.000	0.000	0.000	0.000
476	A	484	ASP	-1	-0.864	-0.946	36.402	0.031	0.031	0.000	0.000	0.000	0.000
477	A	485	PRO	0	-0.058	-0.023	39.205	0.012	0.012	0.000	0.000	0.000	0.000
478	A	486	GLU	-1	-0.935	-0.969	40.661	0.077	0.077	0.000	0.000	0.000	0.000
479	A	487	PHE	0	-0.031	-0.027	36.500	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	488	LYS	1	0.861	0.947	42.391	-0.052	-0.052	0.000	0.000	0.000	0.000
481	A	489	THR	0	0.036	0.013	39.214	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	490	LEU	0	-0.045	-0.022	41.526	0.001	0.001	0.000	0.000	0.000	0.000
483	A	491	PRO	0	0.079	0.047	41.025	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	492	ILE	0	-0.015	-0.018	40.994	0.000	0.000	0.000	0.000	0.000	0.000
485	A	493	ALA	0	0.046	0.008	39.103	-0.006	-0.006	0.000	0.000	0.000	0.000
486	A	494	GLU	-1	-0.968	-0.973	41.191	0.164	0.164	0.000	0.000	0.000	0.000
487	A	495	TRP	0	-0.024	-0.030	43.552	-0.009	-0.009	0.000	0.000	0.000	0.000
488	A	496	ALA	0	0.013	0.012	43.540	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	497	GLY	0	-0.011	-0.004	45.629	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	498	ILE	0	-0.069	-0.023	41.180	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	499	THR	0	-0.035	-0.014	42.434	0.013	0.013	0.000	0.000	0.000	0.000
492	A	500	GLU	-1	-0.868	-0.926	39.566	0.199	0.199	0.000	0.000	0.000	0.000
493	A	501	GLY	0	0.009	0.008	35.464	-0.013	-0.013	0.000	0.000	0.000	0.000
494	A	502	GLN	0	-0.030	-0.025	31.415	0.013	0.013	0.000	0.000	0.000	0.000
495	A	503	PRO	0	0.015	0.022	34.155	-0.006	-0.006	0.000	0.000	0.000	0.000
496	A	504	ARG	1	0.838	0.905	28.589	-0.232	-0.232	0.000	0.000	0.000	0.000
497	A	505	VAL	0	0.006	0.008	35.230	-0.021	-0.021	0.000	0.000	0.000	0.000
498	A	506	VAL	0	-0.057	-0.015	34.579	-0.008	-0.008	0.000	0.000	0.000	0.000
499	A	507	GLN	0	0.013	0.002	36.749	0.004	0.004	0.000	0.000	0.000	0.000
500	A	508	GLY	0	0.056	0.041	38.394	0.010	0.010	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.835	-0.924	41.614	-0.105	-0.105	0.000	0.000	0.000	0.000
502	A	510	PHE	0	0.012	0.011	44.269	0.011	0.011	0.000	0.000	0.000	0.000
503	A	511	ASN	0	0.044	0.019	47.820	-0.011	-0.011	0.000	0.000	0.000	0.000
504	A	512	LYS	1	0.917	0.946	51.231	0.052	0.052	0.000	0.000	0.000	0.000
505	A	513	ASP	-1	-0.919	-0.962	53.385	-0.042	-0.042	0.000	0.000	0.000	0.000
506	A	514	GLY	0	-0.004	0.016	51.291	0.000	0.000	0.000	0.000	0.000	0.000
507	A	515	THR	0	-0.048	-0.038	52.325	0.004	0.004	0.000	0.000	0.000	0.000
508	A	516	GLU	-1	-0.759	-0.855	51.536	0.015	0.015	0.000	0.000	0.000	0.000
509	A	517	VAL	0	-0.027	0.000	44.977	-0.010	-0.010	0.000	0.000	0.000	0.000
510	A	518	TRP	0	0.011	0.004	46.244	0.012	0.012	0.000	0.000	0.000	0.000
511	A	519	PHE	0	0.031	-0.001	40.580	-0.010	-0.010	0.000	0.000	0.000	0.000
512	A	520	SER	0	-0.032	-0.015	39.568	0.003	0.003	0.000	0.000	0.000	0.000
513	A	521	VAL	0	-0.006	0.001	39.685	0.005	0.005	0.000	0.000	0.000	0.000
514	A	522	TRP	0	0.007	0.012	31.894	0.000	0.000	0.000	0.000	0.000	0.000
515	A	523	ASN	0	0.000	-0.017	36.479	0.029	0.029	0.000	0.000	0.000	0.000
516	A	524	GLY	0	0.026	0.006	35.592	-0.021	-0.021	0.000	0.000	0.000	0.000
517	A	525	LYS	1	0.885	0.934	36.296	-0.043	-0.043	0.000	0.000	0.000	0.000
518	A	526	ASP	-1	-0.981	-0.988	38.087	0.114	0.114	0.000	0.000	0.000	0.000
519	A	527	GLN	0	-0.035	-0.010	36.171	0.011	0.011	0.000	0.000	0.000	0.000
520	A	528	GLU	-1	-0.804	-0.900	40.682	0.115	0.115	0.000	0.000	0.000	0.000
521	A	529	SER	0	-0.014	-0.014	40.792	0.009	0.009	0.000	0.000	0.000	0.000
522	A	530	ALA	0	-0.003	-0.008	42.650	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	531	LEU	0	-0.032	-0.002	43.356	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	532	VAL	0	-0.006	0.002	44.833	0.007	0.007	0.000	0.000	0.000	0.000
525	A	533	VAL	0	-0.030	-0.002	46.281	-0.009	-0.009	0.000	0.000	0.000	0.000
526	A	534	VAL	0	0.019	0.008	46.134	0.009	0.009	0.000	0.000	0.000	0.000
527	A	535	ASP	-1	-0.811	-0.886	49.362	0.008	0.008	0.000	0.000	0.000	0.000
528	A	536	ASP	-1	-0.750	-0.841	49.671	-0.010	-0.010	0.000	0.000	0.000	0.000
529	A	537	LYS	1	0.794	0.888	51.372	0.015	0.015	0.000	0.000	0.000	0.000
530	A	538	THR	0	-0.042	-0.047	53.662	0.003	0.003	0.000	0.000	0.000	0.000
531	A	539	LEU	0	-0.028	-0.002	47.056	0.009	0.009	0.000	0.000	0.000	0.000
532	A	540	GLU	-1	-0.929	-0.967	49.320	0.070	0.070	0.000	0.000	0.000	0.000
533	A	541	LEU	0	-0.024	-0.011	48.638	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	542	LYS	1	0.811	0.915	50.911	-0.019	-0.019	0.000	0.000	0.000	0.000
535	A	543	HIS	0	-0.004	-0.013	51.541	0.002	0.002	0.000	0.000	0.000	0.000
536	A	544	VAL	0	0.014	0.012	47.958	0.001	0.001	0.000	0.000	0.000	0.000
537	A	545	ILE	0	-0.035	-0.010	48.769	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	546	LYS	1	0.835	0.896	46.281	-0.110	-0.110	0.000	0.000	0.000	0.000
539	A	547	ASP	-1	-0.783	-0.869	48.844	0.026	0.026	0.000	0.000	0.000	0.000
540	A	548	GLU	-1	-0.905	-0.947	48.534	0.082	0.082	0.000	0.000	0.000	0.000
541	A	549	ARG	1	0.808	0.869	48.040	-0.016	-0.016	0.000	0.000	0.000	0.000
542	A	550	LEU	0	-0.054	-0.010	44.969	-0.010	-0.010	0.000	0.000	0.000	0.000
543	A	551	VAL	0	0.054	0.024	41.241	0.009	0.009	0.000	0.000	0.000	0.000
544	A	552	THR	0	-0.051	-0.014	37.472	-0.018	-0.018	0.000	0.000	0.000	0.000
545	A	553	PRO	0	0.021	0.023	39.772	-0.018	-0.018	0.000	0.000	0.000	0.000
546	A	554	THR	0	-0.009	-0.020	36.166	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	555	GLY	0	0.032	0.029	38.829	0.002	0.002	0.000	0.000	0.000	0.000
548	A	556	LYS	1	0.787	0.894	39.722	0.027	0.027	0.000	0.000	0.000	0.000
549	A	557	PHE	0	0.016	-0.008	39.208	-0.013	-0.013	0.000	0.000	0.000	0.000
550	A	558	ASN	0	0.005	0.022	45.056	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	559	VAL	0	0.020	0.013	48.354	-0.012	-0.012	0.000	0.000	0.000	0.000
552	A	560	TYR	0	0.065	0.030	50.447	-0.009	-0.009	0.000	0.000	0.000	0.000
553	A	561	ASN	0	-0.014	-0.010	47.496	-0.011	-0.011	0.000	0.000	0.000	0.000
554	A	562	THR	0	-0.059	-0.033	44.621	-0.014	-0.014	0.000	0.000	0.000	0.000
555	A	563	MET	0	-0.045	-0.008	46.888	-0.013	-0.013	0.000	0.000	0.000	0.000
556	A	564	THR	0	-0.006	-0.012	49.644	-0.008	-0.008	0.000	0.000	0.000	0.000
557	A	565	ASP	-1	-0.872	-0.913	44.980	-0.174	-0.174	0.000	0.000	0.000	0.000
558	A	566	THR	0	-0.018	-0.003	46.596	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	567	TYR	-1	-0.811	-0.885	41.652	-0.119	-0.119	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)