FMO DATABASE

FMODB ID: JYL49

Calculation Name: 3DHI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol | pentaethylene glycol | acetate ion | fe (iii) ion

Ligand 3-letter code: BTB | 1PE | ACT | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DHI

Chain ID: A

ChEMBL ID:

UniProt ID: Q00456

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	498
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10741616.889985
FMO2-HF: Nuclear repulsion	10536514.829558
FMO2-HF: Total energy	-205102.060428
FMO2-MP2: Total energy	-205695.269407

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-110.354	-108.772	-0.008	-0.693	-0.88	-0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.910

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	4	HIS	0	0.066	0.036	3.842	-1.124	0.458	-0.008	-0.693	-0.880	-0.002
4	A	5	PRO	0	0.011	0.018	6.079	2.070	2.070	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.939	0.947	8.664	19.431	19.431	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.850	0.915	10.888	24.359	24.359	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.828	-0.905	10.059	-24.138	-24.138	0.000	0.000	0.000	0.000
8	A	9	TRP	0	-0.048	-0.034	9.554	1.215	1.215	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.053	-0.048	13.997	0.389	0.389	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.754	-0.841	16.636	-13.906	-13.906	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.033	-0.018	15.326	0.617	0.617	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.102	-0.066	17.336	0.528	0.528	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.790	0.851	20.015	14.020	14.020	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.009	0.024	22.301	0.656	0.656	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.011	-0.015	23.968	0.258	0.258	0.000	0.000	0.000	0.000
16	A	17	ASN	0	0.016	0.006	26.665	0.269	0.269	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.033	-0.015	29.373	-0.242	-0.242	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.046	0.022	32.017	0.136	0.136	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.041	-0.014	35.632	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.006	-0.003	37.737	0.182	0.182	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.041	-0.026	36.638	0.235	0.235	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.011	0.004	39.871	0.163	0.163	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.024	-0.002	41.242	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.741	-0.877	38.677	-8.369	-8.369	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.805	-0.890	40.736	-7.422	-7.422	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.018	-0.013	43.445	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.040	0.003	35.441	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.001	-0.007	33.832	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.016	0.025	39.970	0.099	0.099	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.757	-0.891	43.157	-7.427	-7.427	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.919	0.945	44.338	6.606	6.606	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.050	-0.017	41.630	0.104	0.104	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.077	-0.036	38.502	-0.176	-0.176	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.060	0.034	39.850	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.024	-0.021	39.681	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.013	-0.006	41.007	0.045	0.045	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.033	-0.017	43.965	0.143	0.143	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.011	0.004	38.553	0.018	0.018	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.009	-0.009	39.141	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.041	-0.039	33.887	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.937	-0.952	33.044	-9.329	-9.329	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.994	0.998	33.051	8.224	8.224	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.024	-0.009	33.179	-0.202	-0.202	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.886	-0.952	28.865	-10.621	-10.621	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.087	-0.040	28.274	-0.329	-0.329	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.048	-0.027	28.125	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.795	-0.871	24.149	-13.363	-13.363	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.714	-0.828	23.696	-12.660	-12.660	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.017	0.018	24.412	-0.695	-0.695	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.034	-0.012	22.866	-0.523	-0.523	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.776	0.877	19.691	13.470	13.470	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.002	-0.014	18.932	-0.489	-0.489	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.042	-0.050	15.417	-0.294	-0.294	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.081	0.023	17.611	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.019	-0.025	13.324	0.402	0.402	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.802	-0.849	14.509	-19.665	-19.665	0.000	0.000	0.000	0.000
57	A	58	TYR	0	0.005	-0.011	16.394	0.372	0.372	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.004	-0.010	17.979	0.511	0.511	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.080	-0.026	15.918	0.611	0.611	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.049	0.012	17.654	0.585	0.585	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.004	-0.018	20.463	0.416	0.416	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.958	0.984	19.468	15.544	15.544	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.968	-0.979	20.448	-14.135	-14.135	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.839	0.916	23.488	12.580	12.580	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.785	-0.878	26.445	-10.337	-10.337	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.063	-0.029	25.655	0.388	0.388	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.019	0.023	27.449	0.323	0.323	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.061	0.032	29.121	0.360	0.360	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.025	-0.026	30.577	0.526	0.526	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.051	-0.033	30.188	0.312	0.312	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.026	-0.009	32.729	0.269	0.269	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.861	0.927	35.053	8.281	8.281	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.028	-0.018	35.736	0.257	0.257	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.055	-0.026	36.393	0.207	0.207	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.017	0.010	38.326	0.216	0.216	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.779	-0.831	40.528	-7.577	-7.577	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.831	0.900	43.204	6.957	6.957	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.023	0.016	44.145	0.153	0.153	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.846	0.929	46.147	6.150	6.150	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.096	0.066	44.788	0.139	0.139	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.054	-0.039	48.200	0.092	0.092	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.804	-0.903	50.613	-6.221	-6.221	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.053	-0.034	51.697	0.159	0.159	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.016	0.010	49.815	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.741	-0.849	52.224	-5.628	-5.628	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.015	-0.010	53.346	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.026	0.016	54.589	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.025	0.008	44.707	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.025	-0.018	49.781	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.032	-0.049	50.696	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.042	0.043	47.327	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.059	-0.012	44.655	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.768	0.862	46.863	5.890	5.890	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.005	0.010	48.983	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.875	0.919	40.689	7.556	7.556	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.012	-0.025	40.551	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.015	0.003	45.026	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.026	0.009	46.899	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.030	0.012	40.687	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.020	0.004	40.914	-0.158	-0.158	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.014	-0.022	40.709	-0.198	-0.198	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.033	0.022	42.447	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.774	-0.898	36.625	-8.805	-8.805	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.031	-0.026	36.989	-0.156	-0.156	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.004	0.000	38.986	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.060	0.032	37.190	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.020	-0.003	34.099	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.048	-0.026	35.876	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.035	0.019	38.280	0.064	0.064	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.784	-0.901	31.916	-10.067	-10.067	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.027	-0.007	33.837	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.798	0.906	35.067	7.878	7.878	0.000	0.000	0.000	0.000
113	A	114	MET	0	0.029	0.044	33.175	0.019	0.019	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.003	0.002	31.050	-0.120	-0.120	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.778	0.887	32.088	8.643	8.643	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.015	-0.023	34.776	0.042	0.042	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.045	0.023	32.970	0.260	0.260	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.826	0.921	33.532	7.918	7.918	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.047	0.034	30.785	-0.164	-0.164	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.011	-0.010	26.573	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.027	0.011	25.189	-0.257	-0.257	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.004	0.002	26.116	0.125	0.125	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.823	0.915	28.652	10.702	10.702	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.047	-0.024	22.463	0.297	0.297	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.055	-0.027	22.294	-0.279	-0.279	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.084	0.060	26.604	0.031	0.031	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.081	-0.044	25.916	0.211	0.211	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.075	-0.048	20.594	-0.368	-0.368	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.062	0.045	26.253	0.087	0.087	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.044	-0.024	29.792	0.208	0.208	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.051	-0.022	25.785	0.267	0.267	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.712	-0.786	27.574	-11.564	-11.564	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.791	-0.901	29.972	-9.185	-9.185	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.045	-0.015	30.779	0.294	0.294	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.705	0.813	28.297	11.012	11.012	0.000	0.000	0.000	0.000
136	A	137	HIS	1	0.826	0.900	30.871	9.981	9.981	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.051	0.040	34.679	0.242	0.242	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.052	-0.034	32.779	0.321	0.321	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.002	0.013	31.958	0.248	0.248	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.059	-0.052	36.127	0.380	0.380	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.019	0.019	39.385	0.267	0.267	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.052	-0.038	37.175	0.181	0.181	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.011	-0.015	35.524	0.119	0.119	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.013	0.019	40.667	0.146	0.146	0.000	0.000	0.000	0.000
145	A	146	HIS	0	0.037	0.019	42.987	0.242	0.242	0.000	0.000	0.000	0.000
146	A	147	GLU	0	-0.128	-0.096	42.875	0.188	0.188	0.000	0.000	0.000	0.000
147	A	148	TYR	0	0.055	0.021	44.588	0.196	0.196	0.000	0.000	0.000	0.000
148	A	149	CYS	0	0.032	0.038	48.131	0.147	0.147	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.811	0.900	46.769	6.910	6.910	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.777	0.874	49.688	6.477	6.477	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.738	-0.833	52.586	-5.816	-5.816	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.870	0.919	52.764	5.537	5.537	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.038	0.017	53.624	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.001	-0.006	47.423	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.854	-0.906	48.543	-6.425	-6.425	0.000	0.000	0.000	0.000
156	A	157	TRP	0	-0.011	-0.007	49.628	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.008	0.015	44.986	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.010	0.001	45.326	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.726	0.815	47.056	5.932	5.932	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.054	0.034	49.228	0.084	0.084	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.011	-0.003	45.648	0.101	0.101	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.057	-0.022	46.639	0.013	0.013	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.066	-0.020	51.432	0.166	0.166	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.042	-0.034	54.358	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.770	-0.899	55.049	-5.775	-5.775	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.037	-0.002	55.733	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.051	0.038	53.363	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.001	-0.008	51.238	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.090	-0.041	51.543	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.022	0.008	53.023	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.004	0.005	47.928	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.833	0.911	48.243	6.177	6.177	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.029	0.031	49.025	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.023	0.030	44.606	0.014	0.014	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.035	0.003	42.894	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.866	-0.936	44.882	-7.057	-7.057	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.767	-0.839	47.077	-6.531	-6.531	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.016	-0.015	42.211	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.008	0.013	39.614	-0.225	-0.225	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.054	-0.042	41.564	-0.097	-0.097	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.005	0.014	43.540	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.744	0.859	44.158	6.866	6.866	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.827	-0.886	42.370	-7.614	-7.614	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.005	-0.009	36.824	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.015	0.020	36.091	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.019	-0.039	38.963	0.083	0.083	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.002	0.017	37.637	0.020	0.020	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.036	0.009	35.475	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.010	0.014	36.943	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	191	MET	0	-0.047	-0.012	39.671	0.067	0.067	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.032	0.016	37.011	0.130	0.130	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.070	-0.032	33.899	-0.072	-0.072	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.043	0.011	35.725	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.018	-0.017	37.314	0.050	0.050	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.014	-0.005	39.715	0.160	0.160	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.833	-0.940	34.434	-9.265	-9.265	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.062	-0.050	34.230	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.022	0.023	36.725	0.056	0.056	0.000	0.000	0.000	0.000
199	A	200	PHE	0	0.043	-0.002	40.477	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.022	0.033	37.148	0.109	0.109	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.063	0.031	36.705	-0.161	-0.161	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.002	0.016	39.354	0.012	0.012	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.011	0.011	42.223	0.048	0.048	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.047	-0.032	37.229	0.045	0.045	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.028	-0.019	34.757	-0.241	-0.241	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.035	0.020	38.901	0.049	0.049	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.018	0.003	42.538	0.072	0.072	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.049	-0.029	38.681	0.032	0.032	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.007	0.007	40.745	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.754	-0.890	42.388	-6.729	-6.729	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.060	-0.030	42.184	0.071	0.071	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.074	-0.038	40.732	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.914	-0.949	42.700	-6.975	-6.975	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.003	0.013	46.237	0.068	0.068	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.030	-0.011	44.561	0.052	0.052	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.821	-0.909	42.958	-7.467	-7.467	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.008	-0.022	38.621	-0.205	-0.205	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.052	-0.031	38.127	-0.319	-0.319	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.001	0.002	38.198	-0.247	-0.247	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.079	0.042	38.818	-0.180	-0.180	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.045	-0.010	31.995	-0.326	-0.326	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.006	0.000	33.984	-0.305	-0.305	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.016	0.006	34.678	-0.258	-0.258	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.054	0.008	33.861	-0.226	-0.226	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.017	-0.007	30.087	-0.415	-0.415	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.005	0.015	30.395	-0.410	-0.410	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.095	0.028	31.907	-0.230	-0.230	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.067	-0.027	27.629	-0.348	-0.348	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.818	-0.862	27.447	-11.874	-11.874	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.809	-0.899	29.128	-9.617	-9.617	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.027	-0.030	29.568	0.009	0.009	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.723	0.837	23.850	12.073	12.073	0.000	0.000	0.000	0.000
233	A	234	HIS	1	0.785	0.876	27.822	9.858	9.858	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.126	0.064	29.801	0.087	0.087	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.101	-0.053	28.324	0.159	0.159	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.040	-0.041	29.507	-0.323	-0.323	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.085	0.046	31.215	0.094	0.094	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.004	0.007	33.220	0.198	0.198	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.031	0.014	29.539	0.216	0.216	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.018	-0.009	32.469	0.125	0.125	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.010	0.005	35.144	0.240	0.240	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.010	0.004	32.787	0.014	0.014	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.034	0.031	33.058	0.184	0.184	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.005	-0.005	36.236	0.208	0.208	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.028	-0.011	39.622	0.239	0.239	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.970	-0.981	35.168	-8.779	-8.779	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.133	-0.083	37.151	0.164	0.164	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.029	-0.006	41.100	0.129	0.129	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.854	0.934	42.677	7.081	7.081	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.890	0.943	43.525	6.940	6.940	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.890	-0.951	45.156	-6.615	-6.615	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.881	-0.965	45.904	-6.707	-6.707	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.010	0.000	42.288	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.027	-0.006	44.125	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.860	0.923	46.307	6.203	6.203	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.855	0.920	44.081	7.164	7.164	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.065	0.039	42.142	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.815	-0.907	44.800	-6.493	-6.493	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.033	-0.008	48.086	0.049	0.049	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.014	0.010	44.194	0.060	0.060	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.003	0.009	44.216	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	263	TRP	0	-0.017	-0.019	46.490	0.024	0.024	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.784	0.851	48.714	6.384	6.384	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.000	0.012	45.194	0.026	0.026	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.031	-0.029	47.139	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.831	0.902	49.334	5.768	5.768	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.027	0.014	47.147	0.079	0.079	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.021	-0.025	43.110	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.024	0.020	48.925	0.013	0.013	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.024	-0.018	52.373	0.123	0.123	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.054	-0.020	46.257	0.034	0.034	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.001	-0.016	46.269	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.038	0.028	49.085	0.012	0.012	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.025	-0.020	52.243	0.053	0.053	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.014	0.016	48.091	0.048	0.048	0.000	0.000	0.000	0.000
276	A	277	MET	0	-0.011	0.023	45.449	0.033	0.033	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.701	-0.831	50.871	-5.925	-5.925	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.086	-0.063	54.504	0.159	0.159	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.062	-0.033	52.555	0.048	0.048	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.021	0.012	49.718	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.008	0.014	51.714	0.108	0.108	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.012	0.010	53.373	-0.074	-0.074	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.957	-0.993	53.346	-5.803	-5.803	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.872	-0.947	49.223	-6.435	-6.435	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.752	0.872	48.845	5.652	5.652	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.029	-0.001	45.645	0.034	0.034	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.108	-0.065	45.016	0.088	0.088	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.003	-0.028	49.280	0.033	0.033	0.000	0.000	0.000	0.000
289	A	290	PHE	0	-0.021	-0.026	48.647	-0.146	-0.146	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.877	0.918	49.793	5.606	5.606	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.792	-0.860	49.284	-6.200	-6.200	0.000	0.000	0.000	0.000
292	A	293	PHE	0	0.061	0.025	43.713	-0.159	-0.159	0.000	0.000	0.000	0.000
293	A	294	MET	0	-0.028	-0.016	45.417	-0.217	-0.217	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.027	-0.025	46.707	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.860	-0.919	41.595	-7.572	-7.572	0.000	0.000	0.000	0.000
296	A	297	TRP	0	-0.039	-0.024	36.750	-0.272	-0.272	0.000	0.000	0.000	0.000
297	A	298	ILE	0	0.012	0.006	41.801	-0.132	-0.132	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.036	-0.012	44.018	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.001	0.000	43.522	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	301	GLN	0	-0.073	-0.031	36.952	-0.256	-0.256	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.006	0.019	39.191	-0.071	-0.071	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.821	-0.928	40.482	-7.034	-7.034	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.779	0.870	39.107	7.863	7.863	0.000	0.000	0.000	0.000
304	A	305	SER	0	-0.054	-0.045	36.517	-0.114	-0.114	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.007	0.001	38.374	-0.140	-0.140	0.000	0.000	0.000	0.000
306	A	307	ILE	0	0.000	-0.005	40.756	0.014	0.014	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.890	-0.916	36.111	-8.357	-8.357	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.078	-0.024	34.166	-0.164	-0.164	0.000	0.000	0.000	0.000
309	A	310	GLY	0	-0.007	0.009	37.834	0.013	0.013	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.023	-0.003	41.122	0.164	0.164	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.891	-0.943	43.423	-6.622	-6.622	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.924	0.959	46.809	6.177	6.177	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.047	0.041	47.364	0.112	0.112	0.000	0.000	0.000	0.000
314	A	315	TRP	0	-0.038	-0.031	49.941	0.159	0.159	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.050	-0.042	49.501	0.117	0.117	0.000	0.000	0.000	0.000
316	A	317	TRP	0	0.007	0.007	48.262	0.026	0.026	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.848	-0.948	53.403	-5.707	-5.707	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.053	-0.022	56.540	0.079	0.079	0.000	0.000	0.000	0.000
319	A	320	PHE	0	0.009	-0.001	48.513	0.023	0.023	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.018	-0.004	51.779	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.855	0.911	54.845	5.163	5.163	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.750	-0.860	55.230	-5.647	-5.647	0.000	0.000	0.000	0.000
323	A	324	ILE	0	-0.031	-0.015	50.876	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.836	-0.892	54.707	-5.633	-5.633	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.906	-0.949	57.912	-5.045	-5.045	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.051	-0.008	55.105	0.048	0.048	0.000	0.000	0.000	0.000
327	A	328	HIS	0	-0.006	-0.012	54.561	0.048	0.048	0.000	0.000	0.000	0.000
328	A	329	HIS	0	0.051	0.066	56.621	0.034	0.034	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.020	-0.021	59.708	0.077	0.077	0.000	0.000	0.000	0.000
330	A	331	TYR	0	-0.002	-0.013	55.339	0.032	0.032	0.000	0.000	0.000	0.000
331	A	332	HIS	0	-0.027	-0.001	57.513	-0.062	-0.062	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.001	0.009	58.819	0.070	0.070	0.000	0.000	0.000	0.000
333	A	334	GLY	0	-0.018	-0.007	61.941	0.072	0.072	0.000	0.000	0.000	0.000
334	A	335	VAL	0	-0.020	-0.021	56.698	0.049	0.049	0.000	0.000	0.000	0.000
335	A	336	TRP	0	0.003	-0.010	59.965	0.067	0.067	0.000	0.000	0.000	0.000
336	A	337	TYR	0	-0.032	-0.022	62.002	0.048	0.048	0.000	0.000	0.000	0.000
337	A	338	TRP	0	-0.065	-0.049	63.189	0.048	0.048	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.863	0.961	60.983	4.865	4.865	0.000	0.000	0.000	0.000
339	A	340	THR	0	0.016	0.003	60.816	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.099	-0.085	61.243	-0.040	-0.040	0.000	0.000	0.000	0.000
341	A	342	ALA	0	0.046	0.048	56.535	-0.063	-0.063	0.000	0.000	0.000	0.000
342	A	343	TRP	0	-0.088	-0.057	49.762	0.086	0.086	0.000	0.000	0.000	0.000
343	A	344	TRP	0	-0.014	-0.026	53.250	-0.120	-0.120	0.000	0.000	0.000	0.000
344	A	345	ASN	0	0.048	0.043	55.317	0.118	0.118	0.000	0.000	0.000	0.000
345	A	346	PRO	0	-0.001	0.024	57.143	-0.064	-0.064	0.000	0.000	0.000	0.000
346	A	347	ALA	0	0.072	0.032	57.441	0.101	0.101	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.019	-0.008	59.193	-0.035	-0.035	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.060	0.030	59.420	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.031	-0.015	60.221	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	THR	0	-0.052	-0.055	62.489	0.119	0.119	0.000	0.000	0.000	0.000
351	A	352	PRO	0	-0.039	-0.042	64.387	-0.035	-0.035	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.869	-0.937	61.034	-5.237	-5.237	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.752	-0.835	59.266	-5.432	-5.432	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.739	0.847	61.178	4.698	4.698	0.000	0.000	0.000	0.000
355	A	356	ASP	-1	-0.918	-0.953	63.299	-4.890	-4.890	0.000	0.000	0.000	0.000
356	A	357	TRP	0	0.031	0.017	53.297	0.007	0.007	0.000	0.000	0.000	0.000
357	A	358	LEU	0	0.010	-0.004	58.301	-0.058	-0.058	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.830	-0.896	60.501	-4.882	-4.882	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.954	-0.979	57.240	-5.607	-5.607	0.000	0.000	0.000	0.000
360	A	361	LYS	1	0.798	0.902	54.090	5.837	5.837	0.000	0.000	0.000	0.000
361	A	362	TYR	0	-0.084	-0.060	54.793	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.004	0.001	60.322	0.102	0.102	0.000	0.000	0.000	0.000
363	A	364	GLY	0	-0.026	-0.019	63.624	0.011	0.011	0.000	0.000	0.000	0.000
364	A	365	TRP	0	0.041	0.017	61.489	0.129	0.129	0.000	0.000	0.000	0.000
365	A	366	ASN	0	-0.031	-0.048	65.031	0.087	0.087	0.000	0.000	0.000	0.000
366	A	367	LYS	1	0.801	0.886	68.136	4.533	4.533	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.834	0.906	63.674	4.986	4.986	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.053	0.001	62.433	0.077	0.077	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.011	0.015	66.456	0.017	0.017	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.846	0.910	68.292	4.460	4.460	0.000	0.000	0.000	0.000
371	A	372	CYS	0	-0.023	-0.015	68.163	0.072	0.072	0.000	0.000	0.000	0.000
372	A	373	TRP	0	0.070	0.030	62.637	0.046	0.046	0.000	0.000	0.000	0.000
373	A	374	ASP	-1	-0.846	-0.883	68.703	-4.515	-4.515	0.000	0.000	0.000	0.000
374	A	375	VAL	0	0.046	0.021	72.136	0.029	0.029	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.014	0.003	67.452	0.037	0.037	0.000	0.000	0.000	0.000
376	A	377	THR	0	0.005	-0.015	69.781	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.954	-0.982	71.566	-4.168	-4.168	0.000	0.000	0.000	0.000
378	A	379	ASN	0	-0.061	-0.023	73.798	0.119	0.119	0.000	0.000	0.000	0.000
379	A	380	VAL	0	0.043	0.020	69.428	0.038	0.038	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.046	-0.021	72.704	0.040	0.040	0.000	0.000	0.000	0.000
381	A	382	ASN	0	-0.168	-0.102	74.944	0.109	0.109	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.895	-0.944	75.657	-4.202	-4.202	0.000	0.000	0.000	0.000
383	A	384	ARG	1	0.853	0.945	76.573	4.159	4.159	0.000	0.000	0.000	0.000
384	A	385	MET	0	0.019	-0.004	70.241	-0.034	-0.034	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.897	-0.944	72.758	-4.261	-4.261	0.000	0.000	0.000	0.000
386	A	387	LEU	0	0.015	0.006	73.860	-0.043	-0.043	0.000	0.000	0.000	0.000
387	A	388	VAL	0	-0.031	0.002	68.956	-0.048	-0.048	0.000	0.000	0.000	0.000
388	A	389	SER	0	-0.027	-0.011	69.248	-0.138	-0.138	0.000	0.000	0.000	0.000
389	A	390	PRO	0	-0.020	0.015	67.187	0.067	0.067	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.932	-0.969	70.511	-4.268	-4.268	0.000	0.000	0.000	0.000
391	A	392	THR	0	-0.065	-0.035	71.175	0.026	0.026	0.000	0.000	0.000	0.000
392	A	393	LEU	0	0.016	0.015	66.501	-0.071	-0.071	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.028	0.031	64.080	0.061	0.061	0.000	0.000	0.000	0.000
394	A	395	SER	0	0.006	-0.010	66.447	0.010	0.010	0.000	0.000	0.000	0.000
395	A	396	VAL	0	-0.030	-0.012	60.568	-0.041	-0.041	0.000	0.000	0.000	0.000
396	A	397	CYS	-1	-0.855	-0.754	59.190	-5.479	-5.479	0.000	0.000	0.000	0.000
397	A	398	ASN	0	-0.017	-0.008	60.001	0.012	0.012	0.000	0.000	0.000	0.000
398	A	399	MET	0	-0.022	-0.017	54.580	-0.092	-0.092	0.000	0.000	0.000	0.000
399	A	400	SER	0	0.050	-0.070	54.610	-0.100	-0.100	0.000	0.000	0.000	0.000
400	A	401	GLN	0	-0.045	-0.021	55.012	0.003	0.003	0.000	0.000	0.000	0.000
401	A	402	ILE	0	0.032	0.031	53.814	0.036	0.036	0.000	0.000	0.000	0.000
402	A	403	PRO	0	-0.039	-0.029	58.213	0.075	0.075	0.000	0.000	0.000	0.000
403	A	404	LEU	0	-0.035	-0.013	61.202	-0.051	-0.051	0.000	0.000	0.000	0.000
404	A	405	VAL	0	-0.020	-0.014	61.090	0.077	0.077	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.039	0.009	63.716	-0.021	-0.021	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.018	0.040	64.273	-0.047	-0.047	0.000	0.000	0.000	0.000
407	A	408	PRO	0	-0.011	0.002	65.852	0.096	0.096	0.000	0.000	0.000	0.000
408	A	409	GLY	0	0.044	0.012	68.893	-0.024	-0.024	0.000	0.000	0.000	0.000
409	A	410	ASP	-1	-0.820	-0.890	71.521	-4.348	-4.348	0.000	0.000	0.000	0.000
410	A	411	ASP	-1	-0.871	-0.903	68.617	-4.675	-4.675	0.000	0.000	0.000	0.000
411	A	412	TRP	0	-0.049	-0.003	69.898	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.001	-0.002	66.692	0.093	0.093	0.000	0.000	0.000	0.000
413	A	414	ILE	0	-0.041	-0.015	66.446	-0.092	-0.092	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.911	-0.950	66.071	-4.749	-4.749	0.000	0.000	0.000	0.000
415	A	416	VAL	0	-0.024	-0.014	65.489	-0.077	-0.077	0.000	0.000	0.000	0.000
416	A	417	PHE	0	0.033	0.037	62.856	0.058	0.058	0.000	0.000	0.000	0.000
417	A	418	SER	0	-0.004	-0.007	64.237	-0.061	-0.061	0.000	0.000	0.000	0.000
418	A	419	LEU	0	-0.010	0.004	62.600	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	420	GLU	-1	-0.944	-0.961	66.447	-4.503	-4.503	0.000	0.000	0.000	0.000
420	A	421	HIS	0	-0.026	-0.031	62.254	0.004	0.004	0.000	0.000	0.000	0.000
421	A	422	ASN	0	-0.026	-0.018	63.782	0.058	0.058	0.000	0.000	0.000	0.000
422	A	423	GLY	0	0.015	0.016	67.400	0.020	0.020	0.000	0.000	0.000	0.000
423	A	424	ARG	1	0.803	0.918	62.579	5.176	5.176	0.000	0.000	0.000	0.000
424	A	425	LEU	0	0.005	-0.001	68.065	-0.029	-0.029	0.000	0.000	0.000	0.000
425	A	426	TYR	0	-0.074	-0.053	62.412	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	427	HIS	1	0.875	0.904	64.397	4.878	4.878	0.000	0.000	0.000	0.000
427	A	428	PHE	0	0.078	0.024	59.706	-0.065	-0.065	0.000	0.000	0.000	0.000
428	A	429	GLY	0	0.065	-0.011	60.110	0.080	0.080	0.000	0.000	0.000	0.000
429	A	430	SER	0	-0.006	-0.027	57.483	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	431	GLU	-1	-0.765	-0.878	59.988	-5.117	-5.117	0.000	0.000	0.000	0.000
431	A	432	VAL	0	-0.005	0.014	53.395	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	433	ASP	-1	-0.820	-0.874	55.572	-5.860	-5.860	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.803	0.882	57.006	5.031	5.031	0.000	0.000	0.000	0.000
434	A	435	TRP	0	0.031	0.010	51.333	-0.023	-0.023	0.000	0.000	0.000	0.000
435	A	436	VAL	0	0.025	0.002	52.347	-0.042	-0.042	0.000	0.000	0.000	0.000
436	A	437	PHE	0	-0.024	-0.002	54.748	-0.034	-0.034	0.000	0.000	0.000	0.000
437	A	438	GLN	0	-0.028	-0.040	57.258	0.006	0.006	0.000	0.000	0.000	0.000
438	A	439	GLN	0	-0.051	-0.009	52.864	-0.042	-0.042	0.000	0.000	0.000	0.000
439	A	440	ASP	-1	-0.840	-0.909	51.373	-6.343	-6.343	0.000	0.000	0.000	0.000
440	A	441	PRO	0	0.048	0.027	54.479	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	442	VAL	0	-0.074	-0.037	55.220	0.068	0.068	0.000	0.000	0.000	0.000
442	A	443	GLN	0	-0.056	-0.007	48.916	0.087	0.087	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.035	-0.051	51.204	0.031	0.031	0.000	0.000	0.000	0.000
444	A	445	GLN	0	-0.009	0.015	56.907	0.149	0.149	0.000	0.000	0.000	0.000
445	A	446	ASN	0	0.007	-0.006	59.654	0.149	0.149	0.000	0.000	0.000	0.000
446	A	447	HIS	0	0.001	0.012	56.554	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	448	MET	0	-0.033	-0.004	59.238	0.117	0.117	0.000	0.000	0.000	0.000
448	A	449	ASN	0	0.046	0.022	59.831	-0.024	-0.024	0.000	0.000	0.000	0.000
449	A	450	ILE	0	0.042	0.004	60.537	0.075	0.075	0.000	0.000	0.000	0.000
450	A	451	VAL	0	0.029	0.017	62.341	0.082	0.082	0.000	0.000	0.000	0.000
451	A	452	ASP	-1	-0.793	-0.902	63.326	-5.034	-5.034	0.000	0.000	0.000	0.000
452	A	453	ARG	1	0.835	0.907	57.316	5.587	5.587	0.000	0.000	0.000	0.000
453	A	454	PHE	0	0.004	0.006	65.394	0.060	0.060	0.000	0.000	0.000	0.000
454	A	455	LEU	0	-0.007	-0.008	68.020	0.082	0.082	0.000	0.000	0.000	0.000
455	A	456	ALA	0	-0.047	-0.014	67.722	0.069	0.069	0.000	0.000	0.000	0.000
456	A	457	GLY	0	-0.001	0.006	69.847	0.014	0.014	0.000	0.000	0.000	0.000
457	A	458	GLN	0	-0.033	-0.034	64.119	-0.056	-0.056	0.000	0.000	0.000	0.000
458	A	459	ILE	0	-0.030	0.005	64.047	-0.067	-0.067	0.000	0.000	0.000	0.000
459	A	460	GLN	0	-0.041	-0.019	67.194	0.124	0.124	0.000	0.000	0.000	0.000
460	A	461	PRO	0	0.019	0.001	68.829	-0.048	-0.048	0.000	0.000	0.000	0.000
461	A	462	MET	0	-0.007	-0.001	70.667	-0.035	-0.035	0.000	0.000	0.000	0.000
462	A	463	THR	0	-0.027	-0.009	70.760	0.055	0.055	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.098	0.045	66.892	-0.067	-0.067	0.000	0.000	0.000	0.000
464	A	465	GLU	-1	-0.814	-0.886	67.394	-4.726	-4.726	0.000	0.000	0.000	0.000
465	A	466	GLY	0	-0.002	-0.004	67.083	-0.072	-0.072	0.000	0.000	0.000	0.000
466	A	467	ALA	0	0.018	0.002	65.302	-0.077	-0.077	0.000	0.000	0.000	0.000
467	A	468	LEU	0	0.014	0.009	62.795	-0.100	-0.100	0.000	0.000	0.000	0.000
468	A	469	LYS	1	0.851	0.894	62.225	4.758	4.758	0.000	0.000	0.000	0.000
469	A	470	TYR	0	-0.022	0.002	60.952	-0.110	-0.110	0.000	0.000	0.000	0.000
470	A	471	MET	0	-0.051	-0.022	59.251	-0.108	-0.108	0.000	0.000	0.000	0.000
471	A	472	GLY	0	0.024	0.020	57.927	-0.126	-0.126	0.000	0.000	0.000	0.000
472	A	473	PHE	0	-0.034	-0.018	57.909	-0.077	-0.077	0.000	0.000	0.000	0.000
473	A	474	GLN	0	-0.080	-0.049	56.406	0.088	0.088	0.000	0.000	0.000	0.000
474	A	475	SER	0	-0.072	-0.071	60.901	0.045	0.045	0.000	0.000	0.000	0.000
475	A	476	ILE	0	0.038	0.013	61.994	-0.029	-0.029	0.000	0.000	0.000	0.000
476	A	477	GLU	-1	-0.870	-0.918	59.584	-5.214	-5.214	0.000	0.000	0.000	0.000
477	A	478	GLU	-1	-0.744	-0.828	57.024	-5.756	-5.756	0.000	0.000	0.000	0.000
478	A	479	MET	0	-0.022	0.014	58.078	-0.051	-0.051	0.000	0.000	0.000	0.000
479	A	480	GLY	0	0.031	0.034	59.413	0.029	0.029	0.000	0.000	0.000	0.000
480	A	481	LYS	1	0.856	0.910	60.198	5.088	5.088	0.000	0.000	0.000	0.000
481	A	482	ASP	-1	-0.721	-0.860	60.988	-5.219	-5.219	0.000	0.000	0.000	0.000
482	A	483	ALA	0	-0.047	-0.023	57.806	0.011	0.011	0.000	0.000	0.000	0.000
483	A	484	HIS	0	-0.040	-0.049	58.240	0.041	0.041	0.000	0.000	0.000	0.000
484	A	485	ASP	-1	-0.924	-0.954	62.003	-4.802	-4.802	0.000	0.000	0.000	0.000
485	A	486	PHE	0	-0.007	-0.027	64.794	0.088	0.088	0.000	0.000	0.000	0.000
486	A	487	ALA	0	0.032	0.029	64.882	0.051	0.051	0.000	0.000	0.000	0.000
487	A	488	TRP	0	-0.031	-0.022	63.335	0.043	0.043	0.000	0.000	0.000	0.000
488	A	489	ALA	0	0.017	-0.010	65.289	0.031	0.031	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.922	-0.957	68.256	-4.568	-4.568	0.000	0.000	0.000	0.000
490	A	491	LYS	1	0.872	0.941	62.801	5.100	5.100	0.000	0.000	0.000	0.000
491	A	492	CYS	0	-0.035	0.003	68.077	-0.009	-0.009	0.000	0.000	0.000	0.000
492	A	493	LYS	1	0.932	0.959	70.602	4.184	4.184	0.000	0.000	0.000	0.000
493	A	494	PRO	0	0.046	0.014	74.259	0.026	0.026	0.000	0.000	0.000	0.000
494	A	495	ALA	0	0.054	0.049	76.226	0.052	0.052	0.000	0.000	0.000	0.000
495	A	496	MET	0	-0.076	-0.039	78.912	0.030	0.030	0.000	0.000	0.000	0.000
496	A	497	LYS	1	0.939	0.956	81.003	4.004	4.004	0.000	0.000	0.000	0.000
497	A	498	LYS	1	0.920	0.962	85.107	3.545	3.545	0.000	0.000	0.000	0.000
498	A	499	SER	-1	-0.911	-0.946	87.298	-3.621	-3.621	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)