FMO DATABASE

FMODB ID: 978M2

Calculation Name: 3HQ2-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | zinc ion | chloride ion | fluoride ion

Ligand 3-letter code: PO4 | ZN | CL | F

Ligand of Interest (LOI):

PDB ID: 3HQ2

Chain ID: B

ChEMBL ID:

UniProt ID: P50848

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	497
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10816201.446598
FMO2-HF: Nuclear repulsion	10616531.352726
FMO2-HF: Total energy	-199670.093872
FMO2-MP2: Total energy	-200264.179744

3D Structure

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:4:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

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.
-352.418	-338.645	15.847	-12.086	-17.535	-0.077

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.912

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	6	TYR	0	0.069	0.033	2.323	-4.615	-1.011	3.835	-2.500	-4.939	0.014
4	A	7	GLU	-1	-0.750	-0.850	1.885	-116.327	-109.850	10.430	-8.353	-8.554	-0.090
5	A	8	LYS	1	0.777	0.869	4.046	37.259	37.830	0.002	-0.174	-0.400	0.000
66	A	69	VAL	0	-0.018	-0.013	3.014	-1.741	-1.346	0.042	-0.127	-0.309	-0.002
67	A	70	LEU	0	-0.073	-0.040	3.380	-5.907	-4.924	0.183	-0.307	-0.860	0.001
70	A	73	ARG	1	0.696	0.823	2.143	36.313	36.975	1.286	-0.419	-1.529	0.000
71	A	74	PHE	0	0.068	0.030	5.269	-3.245	-3.152	-0.001	0.000	-0.092	0.000
73	A	76	ASP	-1	-0.887	-0.914	4.429	-36.421	-36.367	-0.001	-0.010	-0.042	0.000
74	A	77	LEU	0	-0.059	-0.009	3.484	-7.121	-6.187	0.071	-0.196	-0.810	0.000
6	A	9	GLU	-1	-0.796	-0.869	5.627	-21.184	-21.184	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.034	0.015	7.223	2.808	2.808	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.051	0.008	6.065	2.762	2.762	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.842	-0.889	9.452	-27.002	-27.002	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.032	-0.017	11.469	2.380	2.380	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.018	0.021	11.185	1.547	1.547	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.973	0.993	13.307	21.337	21.337	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.857	0.925	15.044	16.783	16.783	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.046	0.024	16.471	0.976	0.976	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.022	0.023	17.639	0.809	0.809	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.029	-0.023	18.191	0.850	0.850	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.060	-0.034	21.208	0.361	0.361	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.012	-0.009	21.861	0.633	0.633	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.852	-0.892	23.616	-11.984	-11.984	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.039	-0.021	25.467	0.562	0.562	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.011	-0.012	27.186	0.501	0.501	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.056	0.033	27.868	0.441	0.441	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.021	-0.009	29.500	0.436	0.436	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.065	-0.030	30.480	0.513	0.513	0.000	0.000	0.000	0.000
25	A	28	HIS	0	-0.004	0.010	32.701	0.174	0.174	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.082	0.021	33.640	0.260	0.260	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.811	-0.873	35.378	-7.991	-7.991	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.064	-0.072	37.083	0.335	0.335	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.783	0.888	38.163	8.226	8.226	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.045	-0.035	38.591	0.156	0.156	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.021	-0.014	41.253	0.147	0.147	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.031	0.012	40.181	0.131	0.131	0.000	0.000	0.000	0.000
33	A	36	PRO	0	-0.044	-0.028	42.157	0.168	0.168	0.000	0.000	0.000	0.000
34	A	37	LYS	1	1.030	1.005	44.584	6.174	6.174	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.063	-0.041	45.966	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.029	0.025	42.804	0.007	0.007	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.000	-0.003	41.356	-0.258	-0.258	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.907	-0.949	41.000	-7.319	-7.319	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.851	-0.936	39.230	-7.903	-7.903	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.716	0.862	35.947	8.218	8.218	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.046	0.023	36.008	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.913	-0.959	35.672	-8.668	-8.668	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.076	-0.050	33.274	-0.350	-0.350	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.022	0.004	31.599	-0.406	-0.406	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.075	0.044	30.893	-0.348	-0.348	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.076	-0.029	29.518	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.000	0.001	27.135	-0.378	-0.378	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.045	0.009	25.958	-0.584	-0.584	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.023	-0.025	25.920	-0.254	-0.254	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.904	-0.944	23.774	-12.362	-12.362	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.027	-0.010	21.216	-0.786	-0.786	0.000	0.000	0.000	0.000
52	A	55	PHE	0	0.037	0.034	20.976	-0.718	-0.718	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.010	-0.022	21.407	-0.401	-0.401	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.071	-0.043	16.371	-0.612	-0.612	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.026	0.004	16.633	-0.380	-0.380	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.031	0.006	17.535	-0.294	-0.294	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.072	-0.030	16.016	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.882	-0.958	15.689	-14.718	-14.718	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.748	0.831	7.962	22.732	22.732	0.000	0.000	0.000	0.000
60	A	63	MET	0	0.048	0.029	11.111	-2.263	-2.263	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.829	0.902	11.206	16.054	16.054	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.883	-0.940	9.471	-20.089	-20.089	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.090	-0.040	6.410	-2.279	-2.279	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.001	0.000	6.866	-2.449	-2.449	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.814	-0.886	8.683	-19.952	-19.952	0.000	0.000	0.000	0.000
68	A	71	TYR	0	-0.021	-0.031	5.623	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.984	-0.980	6.962	-23.019	-23.019	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.916	-0.964	8.237	-23.702	-23.702	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.002	-0.012	6.352	6.286	6.286	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.793	-0.910	8.716	-21.205	-21.205	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.768	-0.853	10.870	-20.956	-20.956	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.047	-0.044	5.050	2.384	2.384	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.840	0.937	8.373	26.529	26.529	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.911	0.963	10.416	20.833	20.833	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.028	0.020	10.583	1.299	1.299	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.005	-0.003	8.084	0.980	0.980	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.895	-0.953	11.439	-17.334	-17.334	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.075	-0.019	14.687	1.176	1.176	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.056	0.021	13.408	0.721	0.721	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.811	0.919	13.534	17.875	17.875	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.905	0.948	15.409	13.230	13.230	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.826	-0.919	17.818	-15.743	-15.743	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.025	-0.012	16.151	0.821	0.821	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.926	-0.973	17.422	-14.482	-14.482	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.837	-0.909	20.271	-10.992	-10.992	0.000	0.000	0.000	0.000
92	A	95	ASN	0	0.001	0.001	20.877	0.993	0.993	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.843	0.932	19.606	13.889	13.889	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.729	0.869	22.809	11.611	11.611	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.003	0.010	26.151	0.495	0.495	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.046	-0.020	26.987	-0.318	-0.318	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.837	-0.912	26.344	-10.950	-10.950	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.055	-0.030	28.159	0.098	0.098	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.703	-0.824	31.857	-8.547	-8.547	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.032	0.019	26.993	0.129	0.129	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.940	0.974	30.540	9.848	9.848	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.932	-0.976	31.784	-8.111	-8.111	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.052	0.045	32.698	0.299	0.299	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.024	0.023	30.404	0.146	0.146	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.028	-0.013	33.870	0.134	0.134	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.029	-0.014	36.719	0.225	0.225	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.004	-0.002	35.647	0.203	0.203	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.012	0.014	36.248	0.094	0.094	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.840	0.924	38.080	7.758	7.758	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.027	0.014	40.904	0.210	0.210	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.770	-0.871	37.851	-8.261	-8.261	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.016	-0.014	41.306	0.118	0.118	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.030	-0.008	43.403	0.184	0.184	0.000	0.000	0.000	0.000
114	A	117	TRP	0	0.017	0.012	43.850	0.159	0.159	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.854	-0.917	43.056	-7.330	-7.330	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.909	-0.933	46.430	-6.055	-6.055	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.012	-0.006	49.040	0.157	0.157	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.858	0.942	47.363	6.814	6.814	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.036	-0.015	50.324	0.113	0.113	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.778	0.863	52.066	6.089	6.089	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.040	-0.019	53.767	0.117	0.117	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.832	-0.884	53.683	-5.725	-5.725	0.000	0.000	0.000	0.000
123	A	126	PHE	0	0.035	0.000	49.468	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.112	-0.078	52.016	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.034	-0.009	49.736	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.066	0.014	43.610	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.003	0.011	47.593	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.023	-0.005	48.281	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	132	TYR	0	-0.019	-0.001	43.717	-0.131	-0.131	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.008	0.008	43.642	-0.163	-0.163	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.913	-0.961	44.077	-6.609	-6.609	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.001	-0.004	41.971	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.006	0.003	38.552	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.003	0.010	39.193	-0.215	-0.215	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.966	-0.984	40.294	-7.304	-7.304	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.017	-0.022	35.390	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.001	-0.007	35.163	-0.387	-0.387	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.868	0.934	36.126	6.951	6.951	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.805	0.910	35.741	8.030	8.030	0.000	0.000	0.000	0.000
140	A	143	PHE	0	0.015	-0.005	31.897	-0.149	-0.149	0.000	0.000	0.000	0.000
141	A	144	ILE	0	0.015	0.015	32.074	-0.212	-0.212	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.104	-0.046	33.472	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	146	TYR	0	-0.138	-0.090	29.913	0.031	0.031	0.000	0.000	0.000	0.000
144	A	147	TRP	0	0.030	0.007	27.098	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.011	0.019	28.891	-0.245	-0.245	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.013	-0.016	31.465	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.031	-0.020	31.328	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.866	-0.914	34.542	-7.949	-7.949	0.000	0.000	0.000	0.000
149	A	152	HIS	0	-0.008	-0.009	37.830	0.073	0.073	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.019	0.009	37.122	-0.224	-0.224	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.011	-0.046	36.549	-0.179	-0.179	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.750	-0.889	34.256	-8.613	-8.613	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.028	-0.015	31.717	-0.275	-0.275	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.002	0.007	31.657	-0.177	-0.177	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.028	-0.007	32.753	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.845	-0.916	27.362	-11.504	-11.504	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.023	-0.001	27.954	-0.495	-0.495	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.013	-0.004	28.162	-0.287	-0.287	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.775	-0.871	29.410	-10.419	-10.419	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.027	-0.014	25.276	0.188	0.188	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.030	-0.005	28.116	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.052	-0.013	30.315	0.328	0.328	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.006	-0.003	33.617	0.015	0.015	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.024	-0.006	36.339	0.141	0.141	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.814	0.900	39.560	7.865	7.865	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.014	0.000	36.008	0.161	0.161	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.028	0.009	37.608	0.139	0.139	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.810	-0.878	40.708	-6.996	-6.996	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.082	-0.045	42.685	0.236	0.236	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.008	0.002	39.086	0.120	0.120	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.010	-0.023	40.817	0.080	0.080	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.029	0.013	45.419	0.168	0.168	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.824	-0.899	45.113	-6.985	-6.985	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.001	-0.007	43.331	0.107	0.107	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.823	0.906	47.670	6.580	6.580	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.968	-0.992	50.889	-6.127	-6.127	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.021	-0.005	49.667	0.119	0.119	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.001	0.000	48.400	0.100	0.100	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.016	0.018	51.932	0.129	0.129	0.000	0.000	0.000	0.000
180	A	183	PRO	0	-0.007	-0.013	54.668	0.131	0.131	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.022	0.032	53.839	0.120	0.120	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.080	0.033	53.829	0.091	0.091	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.903	0.961	56.705	5.484	5.484	0.000	0.000	0.000	0.000
184	A	187	GLN	0	-0.035	-0.024	58.663	0.149	0.149	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.029	0.024	56.692	0.091	0.091	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.041	-0.029	59.879	0.077	0.077	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.064	-0.029	62.099	0.093	0.093	0.000	0.000	0.000	0.000
188	A	191	SER	0	0.013	0.013	62.821	0.063	0.063	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.011	0.001	65.805	0.008	0.008	0.000	0.000	0.000	0.000
190	A	193	ASN	0	-0.025	-0.013	63.760	0.051	0.051	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.803	0.898	62.869	5.023	5.023	0.000	0.000	0.000	0.000
192	A	195	PRO	0	0.023	0.018	59.904	0.085	0.085	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.809	-0.880	63.015	-4.972	-4.972	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.010	-0.007	59.123	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	198	SER	0	-0.106	-0.067	61.491	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	199	PHE	0	-0.040	-0.034	58.782	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	200	ILE	0	0.028	0.013	56.352	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.021	0.016	58.232	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.803	0.919	60.105	5.109	5.109	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.037	-0.019	59.698	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.027	0.020	53.752	0.035	0.035	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.007	0.006	55.962	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.901	0.925	49.436	6.320	6.320	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.864	-0.922	50.381	-6.505	-6.505	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.786	0.876	51.275	5.809	5.809	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.012	-0.032	50.037	-0.176	-0.176	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.890	0.943	46.379	6.524	6.524	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.845	-0.908	46.619	-6.229	-6.229	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.023	-0.016	47.119	-0.109	-0.109	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.001	-0.007	43.876	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	214	LEU	0	0.001	0.000	41.637	-0.181	-0.181	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.040	-0.027	42.309	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	216	PHE	0	0.020	-0.016	43.196	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.024	0.026	37.435	-0.112	-0.112	0.000	0.000	0.000	0.000
215	A	218	GLN	0	0.020	0.018	38.230	-0.256	-0.256	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.897	-0.923	39.366	-7.262	-7.262	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.039	-0.020	38.428	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.037	-0.008	35.855	-0.225	-0.225	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.007	-0.040	32.704	-0.228	-0.228	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.910	-0.951	30.341	-9.938	-9.938	0.000	0.000	0.000	0.000
221	A	224	PHE	0	-0.016	-0.029	32.964	0.006	0.006	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.965	-0.965	31.721	-9.179	-9.179	0.000	0.000	0.000	0.000
223	A	226	GLY	0	-0.036	-0.011	29.334	-0.210	-0.210	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.027	0.007	29.935	-0.244	-0.244	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.742	0.838	32.497	8.678	8.678	0.000	0.000	0.000	0.000
226	A	229	LEU	0	0.011	0.015	36.165	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.809	-0.867	38.128	-8.063	-8.063	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.840	-0.917	40.862	-6.602	-6.602	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.011	0.001	40.441	-0.173	-0.173	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.029	-0.001	43.162	0.126	0.126	0.000	0.000	0.000	0.000
231	A	234	HIS	0	-0.004	-0.019	40.675	0.290	0.290	0.000	0.000	0.000	0.000
232	A	235	PRO	0	-0.065	-0.028	40.881	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	236	PHE	0	0.029	0.020	34.265	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.036	0.030	32.814	0.061	0.061	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.039	-0.024	30.523	-0.224	-0.224	0.000	0.000	0.000	0.000
236	A	239	THR	0	-0.009	-0.035	24.377	0.267	0.267	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.061	-0.013	26.750	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	241	ASN	0	-0.009	-0.036	22.650	-0.712	-0.712	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.820	0.898	20.690	13.944	13.944	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.005	0.002	23.181	0.140	0.140	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.825	-0.873	25.669	-9.834	-9.834	0.000	0.000	0.000	0.000
242	A	245	VAL	0	0.031	0.023	27.172	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	246	ARG	1	0.761	0.878	29.577	10.057	10.057	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.026	0.012	33.158	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.023	-0.011	36.057	0.223	0.223	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.009	-0.030	39.314	0.046	0.046	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.851	0.918	42.749	6.524	6.524	0.000	0.000	0.000	0.000
248	A	251	TYR	0	-0.007	-0.009	44.987	0.068	0.068	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.765	-0.890	49.318	-5.935	-5.935	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.920	-0.954	52.654	-5.663	-5.663	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.866	0.929	55.908	5.361	5.361	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.781	-0.884	53.687	-5.905	-5.905	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.030	0.015	52.022	-0.106	-0.106	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.869	0.937	50.300	5.832	5.832	0.000	0.000	0.000	0.000
255	A	258	THR	0	0.012	0.011	47.606	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	259	ALA	0	0.032	0.033	46.534	-0.162	-0.162	0.000	0.000	0.000	0.000
257	A	260	ILE	0	-0.039	0.001	45.433	-0.181	-0.181	0.000	0.000	0.000	0.000
258	A	261	PHE	0	-0.004	-0.011	44.508	-0.129	-0.129	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.074	0.048	42.748	-0.188	-0.188	0.000	0.000	0.000	0.000
260	A	263	THR	0	-0.012	-0.028	41.001	-0.203	-0.203	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.033	-0.012	39.756	-0.224	-0.224	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.040	-0.015	38.054	-0.399	-0.399	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.824	-0.936	36.278	-8.895	-8.895	0.000	0.000	0.000	0.000
264	A	267	CYS	0	-0.049	-0.011	35.044	-0.288	-0.288	0.000	0.000	0.000	0.000
265	A	268	GLY	0	0.000	0.008	34.432	-0.263	-0.263	0.000	0.000	0.000	0.000
266	A	269	HIS	1	0.800	0.898	32.164	9.059	9.059	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.048	0.011	30.556	-0.415	-0.415	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.043	-0.014	30.019	-0.354	-0.354	0.000	0.000	0.000	0.000
269	A	272	TYR	0	0.012	0.028	25.072	-0.271	-0.271	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.772	-0.854	25.462	-12.698	-12.698	0.000	0.000	0.000	0.000
271	A	274	GLN	0	-0.039	-0.026	25.073	-0.346	-0.346	0.000	0.000	0.000	0.000
272	A	275	ASN	0	-0.091	-0.057	25.610	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	ILE	0	0.014	0.028	20.191	-0.307	-0.307	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.826	-0.896	17.644	-17.516	-17.516	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.825	-0.917	18.500	-14.696	-14.696	0.000	0.000	0.000	0.000
276	A	279	ALA	0	-0.093	-0.049	13.898	-0.791	-0.791	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.019	0.005	13.446	-1.771	-1.771	0.000	0.000	0.000	0.000
278	A	281	SER	0	0.036	0.038	15.313	0.077	0.077	0.000	0.000	0.000	0.000
279	A	282	GLY	0	-0.062	-0.039	15.072	-1.180	-1.180	0.000	0.000	0.000	0.000
280	A	283	THR	0	-0.078	-0.060	11.667	-1.165	-1.165	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.024	-0.046	13.847	1.590	1.590	0.000	0.000	0.000	0.000
282	A	285	LEU	0	-0.019	-0.001	13.718	0.735	0.735	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.057	-0.027	17.007	0.694	0.694	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.768	-0.869	19.059	-12.797	-12.797	0.000	0.000	0.000	0.000
285	A	288	GLY	0	0.027	0.012	22.208	-0.227	-0.227	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.051	-0.034	23.366	-0.121	-0.121	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.058	-0.067	24.444	-0.236	-0.236	0.000	0.000	0.000	0.000
288	A	291	MET	0	0.062	0.035	27.315	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.010	0.005	30.604	0.287	0.287	0.000	0.000	0.000	0.000
290	A	293	ILE	0	-0.029	-0.013	27.834	0.231	0.231	0.000	0.000	0.000	0.000
291	A	294	HIS	0	0.021	0.015	27.453	0.540	0.540	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.799	-0.902	30.901	-8.738	-8.738	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.110	-0.056	32.170	0.247	0.247	0.000	0.000	0.000	0.000
294	A	297	GLN	0	0.012	0.004	30.492	0.215	0.215	0.000	0.000	0.000	0.000
295	A	298	SER	0	0.026	0.028	33.852	0.147	0.147	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.001	0.000	36.433	0.279	0.279	0.000	0.000	0.000	0.000
297	A	300	PHE	0	-0.022	-0.019	36.544	0.264	0.264	0.000	0.000	0.000	0.000
298	A	301	TYR	0	0.029	0.002	34.626	0.137	0.137	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.827	-0.914	39.182	-7.300	-7.300	0.000	0.000	0.000	0.000
300	A	303	ASN	0	-0.019	-0.023	41.897	0.345	0.345	0.000	0.000	0.000	0.000
301	A	304	PHE	0	-0.010	-0.013	40.545	0.182	0.182	0.000	0.000	0.000	0.000
302	A	305	ILE	0	-0.029	-0.006	38.810	0.068	0.068	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.064	0.038	43.139	0.191	0.191	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.901	0.976	45.082	6.833	6.833	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.037	-0.014	45.732	0.319	0.319	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.953	0.960	48.052	5.956	5.956	0.000	0.000	0.000	0.000
307	A	310	HIS	0	-0.020	-0.004	48.767	0.212	0.212	0.000	0.000	0.000	0.000
308	A	311	PHE	0	0.050	0.025	43.818	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	312	TRP	0	-0.018	-0.029	48.042	0.084	0.084	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.070	-0.053	51.347	0.113	0.113	0.000	0.000	0.000	0.000
311	A	314	PRO	0	-0.034	0.009	48.903	0.134	0.134	0.000	0.000	0.000	0.000
312	A	315	TYR	0	-0.025	-0.050	45.427	0.088	0.088	0.000	0.000	0.000	0.000
313	A	316	TYR	0	-0.016	-0.026	51.318	0.034	0.034	0.000	0.000	0.000	0.000
314	A	317	LYS	1	0.875	0.935	54.521	5.542	5.542	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.949	0.979	48.874	6.538	6.538	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.012	0.013	50.945	0.018	0.018	0.000	0.000	0.000	0.000
317	A	320	GLN	0	-0.049	-0.030	54.900	0.067	0.067	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.920	-0.964	56.387	-5.552	-5.552	0.000	0.000	0.000	0.000
319	A	322	ALA	0	-0.037	-0.001	54.179	0.043	0.043	0.000	0.000	0.000	0.000
320	A	323	SER	0	-0.009	-0.018	56.252	0.072	0.072	0.000	0.000	0.000	0.000
321	A	324	PRO	0	0.041	0.025	59.007	0.064	0.064	0.000	0.000	0.000	0.000
322	A	325	VAL	0	-0.058	-0.052	62.150	0.060	0.060	0.000	0.000	0.000	0.000
323	A	326	GLN	0	-0.054	-0.005	58.034	0.052	0.052	0.000	0.000	0.000	0.000
324	A	327	PHE	0	0.089	0.027	56.513	0.043	0.043	0.000	0.000	0.000	0.000
325	A	328	LYS	1	0.911	0.975	61.718	4.661	4.661	0.000	0.000	0.000	0.000
326	A	329	ASP	-1	-0.945	-0.992	64.723	-4.696	-4.696	0.000	0.000	0.000	0.000
327	A	330	ILE	0	-0.007	0.031	61.092	0.045	0.045	0.000	0.000	0.000	0.000
328	A	331	SER	0	0.004	0.020	62.333	-0.084	-0.084	0.000	0.000	0.000	0.000
329	A	332	LEU	0	0.034	0.011	54.914	-0.038	-0.038	0.000	0.000	0.000	0.000
330	A	333	ASP	-1	-0.927	-0.965	57.658	-5.467	-5.467	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.851	-0.948	58.935	-5.134	-5.134	0.000	0.000	0.000	0.000
332	A	335	PHE	0	-0.001	0.000	53.174	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	336	VAL	0	-0.015	-0.016	53.510	-0.084	-0.084	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.849	0.924	54.877	5.307	5.307	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.010	0.019	57.613	0.006	0.006	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.078	-0.037	51.148	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	340	ASN	0	-0.045	-0.032	50.632	-0.165	-0.165	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.792	-0.876	53.519	-5.457	-5.457	0.000	0.000	0.000	0.000
339	A	342	SER	0	-0.079	-0.059	53.967	-0.071	-0.071	0.000	0.000	0.000	0.000
340	A	343	LYS	1	0.833	0.887	55.281	5.665	5.665	0.000	0.000	0.000	0.000
341	A	344	PRO	0	0.000	0.018	55.204	-0.103	-0.103	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.011	-0.015	53.588	0.058	0.058	0.000	0.000	0.000	0.000
343	A	346	PHE	0	0.036	0.007	53.314	-0.077	-0.077	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.005	0.015	48.593	-0.107	-0.107	0.000	0.000	0.000	0.000
345	A	348	ARG	1	0.866	0.909	41.058	7.579	7.579	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.029	-0.027	43.490	-0.053	-0.053	0.000	0.000	0.000	0.000
347	A	350	GLU	-1	-0.835	-0.914	45.853	-6.404	-6.404	0.000	0.000	0.000	0.000
348	A	351	ALA	0	-0.041	0.008	48.626	0.133	0.133	0.000	0.000	0.000	0.000
349	A	352	ASP	-1	-0.762	-0.835	49.094	-6.214	-6.214	0.000	0.000	0.000	0.000
350	A	353	GLU	-1	-0.694	-0.810	46.760	-6.808	-6.808	0.000	0.000	0.000	0.000
351	A	354	LEU	0	-0.021	0.000	48.027	-0.099	-0.099	0.000	0.000	0.000	0.000
352	A	355	THR	0	-0.012	-0.057	50.447	-0.055	-0.055	0.000	0.000	0.000	0.000
353	A	356	TYR	0	0.009	0.022	41.098	-0.033	-0.033	0.000	0.000	0.000	0.000
354	A	357	PRO	0	0.010	-0.011	45.012	-0.097	-0.097	0.000	0.000	0.000	0.000
355	A	358	LEU	0	0.003	0.004	46.057	-0.060	-0.060	0.000	0.000	0.000	0.000
356	A	359	HIS	0	0.041	0.038	46.567	-0.053	-0.053	0.000	0.000	0.000	0.000
357	A	360	ILE	0	-0.041	-0.002	41.095	-0.055	-0.055	0.000	0.000	0.000	0.000
358	A	361	ILE	0	0.003	0.007	44.034	-0.055	-0.055	0.000	0.000	0.000	0.000
359	A	362	ILE	0	-0.032	-0.014	46.031	0.008	0.008	0.000	0.000	0.000	0.000
360	A	363	ARG	1	0.777	0.873	43.204	7.041	7.041	0.000	0.000	0.000	0.000
361	A	364	TYR	0	0.015	-0.022	40.622	-0.078	-0.078	0.000	0.000	0.000	0.000
362	A	365	GLU	-1	-0.777	-0.853	43.181	-6.487	-6.487	0.000	0.000	0.000	0.000
363	A	366	ILE	0	0.002	0.015	46.331	0.081	0.081	0.000	0.000	0.000	0.000
364	A	367	GLU	-1	-0.751	-0.840	39.733	-8.022	-8.022	0.000	0.000	0.000	0.000
365	A	368	LYS	1	0.842	0.926	42.521	7.016	7.016	0.000	0.000	0.000	0.000
366	A	369	ALA	0	0.051	0.042	43.512	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	370	ILE	0	-0.019	-0.009	42.814	0.052	0.052	0.000	0.000	0.000	0.000
368	A	371	PHE	0	-0.015	-0.026	39.629	0.016	0.016	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.063	-0.039	41.719	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	373	ASN	0	-0.075	-0.040	43.530	0.093	0.093	0.000	0.000	0.000	0.000
371	A	374	GLU	-1	-0.929	-0.959	46.673	-6.366	-6.366	0.000	0.000	0.000	0.000
372	A	375	VAL	0	-0.044	-0.020	48.241	0.146	0.146	0.000	0.000	0.000	0.000
373	A	376	SER	0	-0.026	-0.030	48.973	-0.142	-0.142	0.000	0.000	0.000	0.000
374	A	377	VAL	0	0.060	0.005	47.300	0.003	0.003	0.000	0.000	0.000	0.000
375	A	378	GLU	-1	-0.962	-0.977	50.186	-5.562	-5.562	0.000	0.000	0.000	0.000
376	A	379	ASP	-1	-0.861	-0.906	53.397	-5.686	-5.686	0.000	0.000	0.000	0.000
377	A	380	LEU	0	-0.006	0.001	47.206	0.018	0.018	0.000	0.000	0.000	0.000
378	A	381	PRO	0	0.003	0.001	51.542	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	382	SER	0	-0.017	0.005	53.639	0.070	0.070	0.000	0.000	0.000	0.000
380	A	383	LEU	0	0.014	0.001	50.158	0.037	0.037	0.000	0.000	0.000	0.000
381	A	384	TRP	0	0.000	0.006	46.277	-0.031	-0.031	0.000	0.000	0.000	0.000
382	A	385	ASN	0	0.011	-0.017	52.123	-0.083	-0.083	0.000	0.000	0.000	0.000
383	A	386	GLN	0	-0.072	-0.035	55.595	0.105	0.105	0.000	0.000	0.000	0.000
384	A	387	LYS	1	0.911	0.942	50.399	6.287	6.287	0.000	0.000	0.000	0.000
385	A	388	TYR	0	0.029	0.008	49.551	-0.051	-0.051	0.000	0.000	0.000	0.000
386	A	389	GLN	0	-0.037	0.006	54.286	0.059	0.059	0.000	0.000	0.000	0.000
387	A	390	ASP	-1	-0.912	-0.952	54.971	-5.611	-5.611	0.000	0.000	0.000	0.000
388	A	391	TYR	0	-0.098	-0.084	50.850	0.053	0.053	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.029	-0.014	51.574	0.014	0.014	0.000	0.000	0.000	0.000
390	A	393	GLY	0	-0.051	-0.014	55.758	0.077	0.077	0.000	0.000	0.000	0.000
391	A	394	ILE	0	-0.060	-0.014	55.829	0.121	0.121	0.000	0.000	0.000	0.000
392	A	395	THR	0	0.034	-0.005	57.612	-0.088	-0.088	0.000	0.000	0.000	0.000
393	A	396	PRO	0	-0.038	-0.003	54.544	0.085	0.085	0.000	0.000	0.000	0.000
394	A	397	GLN	0	-0.094	-0.059	57.420	0.138	0.138	0.000	0.000	0.000	0.000
395	A	398	THR	0	-0.031	-0.008	56.577	0.019	0.019	0.000	0.000	0.000	0.000
396	A	399	ASP	-1	-0.772	-0.895	53.306	-5.905	-5.905	0.000	0.000	0.000	0.000
397	A	400	ALA	0	-0.034	-0.020	51.837	-0.132	-0.132	0.000	0.000	0.000	0.000
398	A	401	GLU	-1	-0.864	-0.940	51.307	-5.777	-5.777	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.002	0.009	52.157	-0.052	-0.052	0.000	0.000	0.000	0.000
400	A	403	ILE	0	0.031	0.007	48.677	-0.119	-0.119	0.000	0.000	0.000	0.000
401	A	404	LEU	0	-0.046	-0.014	47.925	-0.156	-0.156	0.000	0.000	0.000	0.000
402	A	405	GLN	0	-0.043	-0.023	47.369	-0.188	-0.188	0.000	0.000	0.000	0.000
403	A	406	ASP	-1	-0.745	-0.858	42.491	-7.344	-7.344	0.000	0.000	0.000	0.000
404	A	407	VAL	0	0.050	0.026	39.151	0.058	0.058	0.000	0.000	0.000	0.000
405	A	408	HIS	0	0.038	0.021	36.991	0.148	0.148	0.000	0.000	0.000	0.000
406	A	409	TRP	0	-0.050	-0.053	38.491	0.011	0.011	0.000	0.000	0.000	0.000
407	A	410	ALA	0	-0.024	-0.014	40.583	0.001	0.001	0.000	0.000	0.000	0.000
408	A	411	GLY	0	0.022	0.019	37.006	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	412	GLY	0	0.029	0.012	35.644	-0.218	-0.218	0.000	0.000	0.000	0.000
410	A	413	ASP	-1	-0.948	-0.960	33.448	-9.445	-9.445	0.000	0.000	0.000	0.000
411	A	414	PHE	0	-0.043	-0.042	35.727	0.210	0.210	0.000	0.000	0.000	0.000
412	A	415	GLY	0	0.029	0.003	35.549	-0.232	-0.232	0.000	0.000	0.000	0.000
413	A	416	TYR	0	-0.007	-0.007	33.302	-0.120	-0.120	0.000	0.000	0.000	0.000
414	A	417	PHE	0	0.015	-0.009	35.512	-0.040	-0.040	0.000	0.000	0.000	0.000
415	A	418	PRO	0	0.027	0.001	37.088	0.080	0.080	0.000	0.000	0.000	0.000
416	A	419	SER	0	0.039	0.019	33.776	-0.078	-0.078	0.000	0.000	0.000	0.000
417	A	420	TYR	0	0.003	0.002	35.575	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	421	ALA	0	-0.016	-0.003	38.387	0.109	0.109	0.000	0.000	0.000	0.000
419	A	422	LEU	0	0.004	0.001	34.454	0.068	0.068	0.000	0.000	0.000	0.000
420	A	423	GLY	0	0.061	0.032	35.287	-0.070	-0.070	0.000	0.000	0.000	0.000
421	A	424	TYR	0	-0.019	-0.012	36.196	0.041	0.041	0.000	0.000	0.000	0.000
422	A	425	MET	0	-0.013	0.001	38.541	0.115	0.115	0.000	0.000	0.000	0.000
423	A	426	TYR	0	-0.010	-0.018	31.899	0.006	0.006	0.000	0.000	0.000	0.000
424	A	427	ALA	0	0.006	0.003	36.027	-0.026	-0.026	0.000	0.000	0.000	0.000
425	A	428	ALA	0	-0.016	-0.005	37.631	0.072	0.072	0.000	0.000	0.000	0.000
426	A	429	GLN	0	-0.016	-0.013	36.347	0.206	0.206	0.000	0.000	0.000	0.000
427	A	430	LEU	0	0.017	0.004	32.685	-0.058	-0.058	0.000	0.000	0.000	0.000
428	A	431	LYS	1	0.854	0.946	36.712	7.418	7.418	0.000	0.000	0.000	0.000
429	A	432	GLN	0	-0.066	-0.042	39.075	0.240	0.240	0.000	0.000	0.000	0.000
430	A	433	LYS	1	0.839	0.928	35.823	8.687	8.687	0.000	0.000	0.000	0.000
431	A	434	MET	0	-0.008	0.012	35.656	0.089	0.089	0.000	0.000	0.000	0.000
432	A	435	LEU	0	-0.053	-0.026	38.544	0.095	0.095	0.000	0.000	0.000	0.000
433	A	436	GLU	-1	-0.870	-0.920	39.367	-8.062	-8.062	0.000	0.000	0.000	0.000
434	A	437	ASP	-1	-0.877	-0.919	35.979	-8.947	-8.947	0.000	0.000	0.000	0.000
435	A	438	LEU	0	-0.036	-0.019	37.417	0.006	0.006	0.000	0.000	0.000	0.000
436	A	439	PRO	0	0.008	0.008	41.090	0.134	0.134	0.000	0.000	0.000	0.000
437	A	440	GLU	-1	-0.946	-0.979	42.908	-7.328	-7.328	0.000	0.000	0.000	0.000
438	A	441	PHE	0	0.058	0.016	39.890	0.093	0.093	0.000	0.000	0.000	0.000
439	A	442	ASP	-1	-0.811	-0.912	43.969	-6.806	-6.806	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.035	0.004	47.270	0.078	0.078	0.000	0.000	0.000	0.000
441	A	444	LEU	0	-0.070	-0.021	40.966	0.053	0.053	0.000	0.000	0.000	0.000
442	A	445	LEU	0	0.002	0.018	43.108	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	446	GLU	-1	-0.878	-0.926	45.912	-6.059	-6.059	0.000	0.000	0.000	0.000
444	A	447	ARG	1	0.799	0.891	45.222	7.073	7.073	0.000	0.000	0.000	0.000
445	A	448	GLY	0	0.033	0.034	45.312	-0.019	-0.019	0.000	0.000	0.000	0.000
446	A	449	GLU	-1	-0.905	-0.927	39.985	-8.163	-8.163	0.000	0.000	0.000	0.000
447	A	450	PHE	0	0.097	0.024	38.679	-0.031	-0.031	0.000	0.000	0.000	0.000
448	A	451	HIS	1	0.829	0.899	35.440	8.186	8.186	0.000	0.000	0.000	0.000
449	A	452	PRO	0	0.007	0.007	35.027	-0.276	-0.276	0.000	0.000	0.000	0.000
450	A	453	ILE	0	0.050	0.023	35.396	-0.208	-0.208	0.000	0.000	0.000	0.000
451	A	454	LYS	1	0.905	0.960	30.968	9.777	9.777	0.000	0.000	0.000	0.000
452	A	455	GLN	0	-0.017	0.007	30.521	-0.090	-0.090	0.000	0.000	0.000	0.000
453	A	456	TRP	0	-0.013	-0.030	30.487	-0.457	-0.457	0.000	0.000	0.000	0.000
454	A	457	LEU	0	-0.003	-0.012	31.142	-0.245	-0.245	0.000	0.000	0.000	0.000
455	A	458	THR	0	0.006	0.003	26.342	-0.354	-0.354	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.955	-0.983	26.438	-11.296	-11.296	0.000	0.000	0.000	0.000
457	A	460	LYS	1	0.851	0.942	26.692	9.598	9.598	0.000	0.000	0.000	0.000
458	A	461	VAL	0	-0.035	-0.019	27.296	-0.152	-0.152	0.000	0.000	0.000	0.000
459	A	462	HIS	0	-0.029	-0.027	25.496	-0.638	-0.638	0.000	0.000	0.000	0.000
460	A	463	ILE	0	0.019	0.011	21.148	-0.534	-0.534	0.000	0.000	0.000	0.000
461	A	464	HIS	0	-0.046	-0.041	20.664	-1.470	-1.470	0.000	0.000	0.000	0.000
462	A	465	GLY	0	0.042	0.036	19.899	-0.831	-0.831	0.000	0.000	0.000	0.000
463	A	466	LYS	1	0.845	0.920	19.116	14.380	14.380	0.000	0.000	0.000	0.000
464	A	467	ARG	1	0.676	0.798	14.616	18.457	18.457	0.000	0.000	0.000	0.000
465	A	468	LYS	1	0.793	0.880	18.408	13.053	13.053	0.000	0.000	0.000	0.000
466	A	469	LYS	1	0.989	0.997	19.925	14.631	14.631	0.000	0.000	0.000	0.000
467	A	470	PRO	0	0.069	0.023	24.153	0.080	0.080	0.000	0.000	0.000	0.000
468	A	471	LEU	0	-0.014	-0.001	27.558	0.291	0.291	0.000	0.000	0.000	0.000
469	A	472	ASP	-1	-0.821	-0.929	23.850	-12.586	-12.586	0.000	0.000	0.000	0.000
470	A	473	ILE	0	-0.015	0.005	24.487	0.105	0.105	0.000	0.000	0.000	0.000
471	A	474	ILE	0	0.001	-0.002	27.572	0.243	0.243	0.000	0.000	0.000	0.000
472	A	475	LYS	1	0.866	0.949	29.517	10.318	10.318	0.000	0.000	0.000	0.000
473	A	476	ASP	-1	-0.855	-0.911	25.529	-12.085	-12.085	0.000	0.000	0.000	0.000
474	A	477	ALA	0	-0.057	-0.015	29.197	0.159	0.159	0.000	0.000	0.000	0.000
475	A	478	THR	0	-0.059	-0.060	31.280	0.382	0.382	0.000	0.000	0.000	0.000
476	A	479	GLY	0	-0.007	0.003	33.175	0.282	0.282	0.000	0.000	0.000	0.000
477	A	480	GLU	-1	-0.864	-0.890	34.501	-7.861	-7.861	0.000	0.000	0.000	0.000
478	A	481	GLU	-1	-0.860	-0.933	33.552	-9.475	-9.475	0.000	0.000	0.000	0.000
479	A	482	LEU	0	-0.011	0.004	34.428	0.217	0.217	0.000	0.000	0.000	0.000
480	A	483	ASN	0	-0.019	-0.022	36.116	0.280	0.280	0.000	0.000	0.000	0.000
481	A	484	VAL	0	0.076	0.014	39.917	0.032	0.032	0.000	0.000	0.000	0.000
482	A	485	ARG	1	0.856	0.938	42.505	7.307	7.307	0.000	0.000	0.000	0.000
483	A	486	TYR	0	-0.034	-0.048	40.269	0.248	0.248	0.000	0.000	0.000	0.000
484	A	487	LEU	0	0.015	0.009	42.341	0.084	0.084	0.000	0.000	0.000	0.000
485	A	488	ILE	0	-0.006	0.002	44.444	0.167	0.167	0.000	0.000	0.000	0.000
486	A	489	ASP	-1	-0.871	-0.938	47.092	-6.568	-6.568	0.000	0.000	0.000	0.000
487	A	490	TYR	0	-0.087	-0.063	45.989	0.162	0.162	0.000	0.000	0.000	0.000
488	A	491	LEU	0	0.009	0.004	46.688	0.150	0.150	0.000	0.000	0.000	0.000
489	A	492	SER	0	0.014	0.012	49.757	0.189	0.189	0.000	0.000	0.000	0.000
490	A	493	ASN	0	0.009	0.013	51.001	0.247	0.247	0.000	0.000	0.000	0.000
491	A	494	LYS	1	0.743	0.858	48.246	6.728	6.728	0.000	0.000	0.000	0.000
492	A	495	TYR	0	-0.028	-0.066	50.358	0.147	0.147	0.000	0.000	0.000	0.000
493	A	496	SER	0	-0.027	-0.018	55.012	0.143	0.143	0.000	0.000	0.000	0.000
494	A	497	ASN	0	-0.010	-0.014	55.300	0.166	0.166	0.000	0.000	0.000	0.000
495	A	498	LEU	0	-0.055	-0.016	53.938	0.077	0.077	0.000	0.000	0.000	0.000
496	A	499	TYR	0	-0.055	-0.020	57.150	0.050	0.050	0.000	0.000	0.000	0.000
497	A	500	LEU	-1	-0.934	-0.948	60.081	-5.039	-5.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)