FMO DATABASE

FMODB ID: ZN6KN

Calculation Name: 5H2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5H2T

Chain ID: A

ChEMBL ID:

UniProt ID: D1ABU6

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	544
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12600381.078217
FMO2-HF: Nuclear repulsion	12377661.540314
FMO2-HF: Total energy	-222719.537904
FMO2-MP2: Total energy	-223367.244723

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:17:PRO)

Summations of interaction energy for fragment #1(A:17:PRO)

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.
-3.83	-2.389	-0.014	-0.581	-0.846	0.002

Interaction energy analysis for fragmet #1(A:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.029

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	19	ASP	-1	-0.832	-0.910	3.856	-2.417	-0.976	-0.014	-0.581	-0.846	0.002
4	A	20	PRO	0	-0.018	-0.018	6.498	0.270	0.270	0.000	0.000	0.000	0.000
5	A	21	TYR	0	0.026	0.011	9.670	0.129	0.129	0.000	0.000	0.000	0.000
6	A	22	TRP	0	-0.010	-0.009	9.115	0.126	0.126	0.000	0.000	0.000	0.000
7	A	23	TYR	0	-0.002	-0.004	10.782	0.066	0.066	0.000	0.000	0.000	0.000
8	A	24	LYS	1	0.833	0.929	14.153	0.395	0.395	0.000	0.000	0.000	0.000
9	A	25	HIS	1	0.786	0.874	8.694	1.191	1.191	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.014	0.012	13.975	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.019	-0.023	15.389	0.071	0.071	0.000	0.000	0.000	0.000
12	A	28	PHE	0	0.021	0.000	16.974	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	29	TYR	0	-0.045	-0.064	19.951	0.034	0.034	0.000	0.000	0.000	0.000
14	A	30	GLU	-1	-0.738	-0.832	22.637	-0.216	-0.216	0.000	0.000	0.000	0.000
15	A	31	VAL	0	-0.024	-0.025	24.498	0.017	0.017	0.000	0.000	0.000	0.000
16	A	32	LEU	0	0.043	0.037	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	33	VAL	0	-0.001	0.000	27.069	0.002	0.002	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.888	0.957	29.648	0.121	0.121	0.000	0.000	0.000	0.000
19	A	35	GLY	0	0.048	0.028	32.392	0.009	0.009	0.000	0.000	0.000	0.000
20	A	36	PHE	0	-0.010	-0.012	25.926	0.001	0.001	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.011	-0.025	30.104	0.002	0.002	0.000	0.000	0.000	0.000
22	A	38	ASP	-1	-0.689	-0.788	31.568	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.098	-0.069	31.235	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.079	-0.063	33.348	0.008	0.008	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.891	-0.940	36.302	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.842	-0.898	38.161	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	43	GLY	0	-0.011	-0.013	39.361	0.006	0.006	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.038	-0.043	35.783	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	45	GLY	0	-0.025	-0.003	33.187	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.749	-0.862	30.424	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	47	LEU	0	0.025	-0.010	25.010	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.767	0.853	25.072	0.150	0.150	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.014	-0.004	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.047	-0.033	23.595	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.011	0.005	22.157	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.068	-0.032	23.434	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.839	0.927	25.070	0.177	0.177	0.000	0.000	0.000	0.000
38	A	54	LEU	0	0.016	0.008	19.133	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	55	ASP	-1	-0.899	-0.951	20.467	-0.269	-0.269	0.000	0.000	0.000	0.000
40	A	56	TYR	0	-0.040	-0.047	22.101	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	57	LEU	0	0.026	0.013	20.777	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	58	GLN	0	-0.001	0.005	15.261	0.023	0.023	0.000	0.000	0.000	0.000
43	A	59	TRP	0	-0.055	-0.029	19.102	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.025	-0.007	21.945	0.012	0.012	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.028	0.023	18.371	0.011	0.011	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.058	-0.025	17.489	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.808	-0.898	13.390	-0.725	-0.725	0.000	0.000	0.000	0.000
48	A	64	CYS	0	-0.061	-0.020	14.296	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	65	ILE	0	0.024	0.022	16.709	0.058	0.058	0.000	0.000	0.000	0.000
50	A	66	TRP	0	-0.032	-0.031	19.693	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.003	-0.002	22.353	0.023	0.023	0.000	0.000	0.000	0.000
52	A	68	LEU	0	0.014	0.002	25.050	0.004	0.004	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.054	-0.025	28.329	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	70	ILE	0	0.054	0.026	25.396	0.006	0.006	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.033	-0.037	26.144	0.007	0.007	0.000	0.000	0.000	0.000
56	A	72	GLN	0	0.059	0.045	31.080	0.006	0.006	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.024	0.010	34.441	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.062	-0.027	36.962	0.001	0.001	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.024	-0.013	36.120	0.002	0.002	0.000	0.000	0.000	0.000
60	A	76	ARG	1	0.873	0.933	39.477	0.070	0.070	0.000	0.000	0.000	0.000
61	A	77	ASP	-1	-0.781	-0.871	38.678	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	78	GLY	0	-0.002	0.007	37.582	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	79	GLY	0	0.001	0.001	34.226	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	80	TYR	0	-0.044	-0.042	30.834	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.779	-0.893	34.967	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	82	ILE	0	0.017	0.027	30.533	0.003	0.003	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.037	-0.050	34.789	0.008	0.008	0.000	0.000	0.000	0.000
68	A	84	ASP	-1	-0.799	-0.915	32.398	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	85	TYR	0	0.011	-0.005	29.044	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.070	-0.033	27.792	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.884	0.943	28.667	0.086	0.086	0.000	0.000	0.000	0.000
72	A	88	ILE	0	-0.001	0.008	25.923	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	89	LEU	0	-0.022	-0.002	30.339	0.012	0.012	0.000	0.000	0.000	0.000
74	A	90	PRO	0	-0.025	-0.031	33.050	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.865	-0.934	34.818	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	92	PHE	0	-0.004	-0.001	30.286	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.045	0.042	30.085	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.912	-0.965	28.740	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.016	-0.010	25.336	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	96	GLY	0	-0.009	0.002	24.105	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.789	-0.892	23.808	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	98	PHE	0	0.007	0.000	20.105	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	99	VAL	0	0.027	0.013	18.678	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.855	-0.898	18.876	-0.217	-0.217	0.000	0.000	0.000	0.000
85	A	101	LEU	0	0.002	-0.007	19.559	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	102	VAL	0	-0.019	0.000	15.523	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	103	ASP	-1	-0.831	-0.909	14.230	-0.538	-0.538	0.000	0.000	0.000	0.000
88	A	104	GLU	-1	-0.810	-0.886	14.897	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	105	ALA	0	-0.023	0.002	16.146	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	106	HIS	1	0.813	0.884	11.075	0.658	0.658	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.818	0.891	11.197	0.226	0.226	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.730	0.857	13.079	0.375	0.375	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.041	-0.016	10.427	0.011	0.011	0.000	0.000	0.000	0.000
94	A	110	ILE	0	-0.078	-0.022	11.452	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.891	0.951	7.837	1.619	1.619	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.017	-0.008	14.276	0.079	0.079	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.012	0.006	17.267	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	114	ALA	0	0.028	0.007	19.698	0.018	0.018	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.693	-0.808	23.394	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.019	0.010	24.637	0.005	0.005	0.000	0.000	0.000	0.000
101	A	117	VAL	0	0.015	0.017	27.397	0.001	0.001	0.000	0.000	0.000	0.000
102	A	118	MET	0	0.011	0.020	27.505	0.003	0.003	0.000	0.000	0.000	0.000
103	A	119	ASN	0	-0.011	0.004	30.731	0.009	0.009	0.000	0.000	0.000	0.000
104	A	120	HIS	0	0.025	0.019	34.407	0.009	0.009	0.000	0.000	0.000	0.000
105	A	121	THR	0	0.010	0.027	35.011	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	122	SER	0	-0.003	-0.010	37.099	0.005	0.005	0.000	0.000	0.000	0.000
107	A	123	ASP	-1	-0.820	-0.908	39.739	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	124	GLN	0	-0.074	-0.053	41.093	0.005	0.005	0.000	0.000	0.000	0.000
109	A	125	HIS	0	-0.006	0.013	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	126	PRO	0	-0.013	-0.005	37.447	0.005	0.005	0.000	0.000	0.000	0.000
111	A	127	TRP	0	0.020	0.011	32.126	0.003	0.003	0.000	0.000	0.000	0.000
112	A	128	PHE	0	0.028	0.030	39.794	0.004	0.004	0.000	0.000	0.000	0.000
113	A	129	GLN	0	0.004	-0.017	42.293	0.007	0.007	0.000	0.000	0.000	0.000
114	A	130	ALA	0	-0.010	0.012	42.501	0.003	0.003	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.034	-0.008	42.867	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	ARG	1	0.777	0.865	44.858	0.048	0.048	0.000	0.000	0.000	0.000
117	A	133	THR	0	-0.049	-0.042	47.691	0.002	0.002	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.917	-0.969	47.121	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	135	PRO	0	-0.018	-0.016	47.085	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.935	-0.956	47.678	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	137	GLY	0	-0.001	0.017	45.865	0.002	0.002	0.000	0.000	0.000	0.000
122	A	138	PRO	0	-0.070	-0.056	40.407	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	TYR	0	0.002	-0.004	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.068	0.054	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.840	-0.905	43.348	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	142	PHE	0	-0.005	-0.020	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	143	TYR	0	0.015	-0.005	38.360	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	144	MET	0	-0.010	0.006	39.476	0.005	0.005	0.000	0.000	0.000	0.000
129	A	145	TRP	0	0.036	0.024	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	146	SER	0	-0.064	-0.064	47.253	0.002	0.002	0.000	0.000	0.000	0.000
131	A	147	ASP	-1	-0.871	-0.913	50.602	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	148	THR	0	-0.096	-0.079	53.554	0.001	0.001	0.000	0.000	0.000	0.000
133	A	149	ASP	-1	-0.819	-0.886	52.850	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	150	ASP	-1	-0.886	-0.922	52.924	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	151	LYS	1	0.851	0.948	48.054	0.038	0.038	0.000	0.000	0.000	0.000
136	A	152	TYR	0	0.015	-0.012	44.917	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	153	PRO	0	0.007	0.014	48.102	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.943	-0.973	47.917	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.035	-0.007	44.783	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.829	0.895	41.326	0.080	0.080	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.038	0.024	45.095	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	158	ILE	0	-0.031	-0.006	39.826	0.000	0.000	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.018	0.005	40.165	0.000	0.000	0.000	0.000	0.000	0.000
144	A	160	VAL	0	0.043	0.016	45.846	0.003	0.003	0.000	0.000	0.000	0.000
145	A	161	ASP	-1	-0.954	-0.967	48.785	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.132	-0.078	48.411	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.791	-0.868	46.606	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.014	-0.015	49.973	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	SER	0	-0.015	-0.025	51.081	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	ASN	0	-0.010	-0.002	46.024	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	167	TRP	0	-0.015	-0.013	46.782	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	168	THR	0	-0.028	-0.017	48.911	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	TYR	0	-0.056	-0.011	50.316	0.000	0.000	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.727	-0.847	49.783	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	171	PRO	0	-0.065	-0.041	51.931	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	VAL	0	-0.089	-0.037	51.465	0.002	0.002	0.000	0.000	0.000	0.000
157	A	173	ARG	1	0.810	0.892	46.693	0.038	0.038	0.000	0.000	0.000	0.000
158	A	174	GLY	0	-0.025	0.001	51.994	0.002	0.002	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.041	-0.033	50.702	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	TYR	0	0.012	0.004	50.948	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	177	TYR	0	-0.050	-0.044	45.085	0.002	0.002	0.000	0.000	0.000	0.000
162	A	178	TRP	0	0.037	-0.001	41.625	0.001	0.001	0.000	0.000	0.000	0.000
163	A	179	HIS	1	0.836	0.899	42.531	0.059	0.059	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.793	0.906	40.246	0.072	0.072	0.000	0.000	0.000	0.000
165	A	181	PHE	0	0.015	0.007	36.522	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	182	PHE	0	0.009	0.008	41.737	0.005	0.005	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.026	-0.028	43.871	0.000	0.000	0.000	0.000	0.000	0.000
168	A	184	HIS	0	-0.010	0.015	41.827	0.006	0.006	0.000	0.000	0.000	0.000
169	A	185	GLN	0	-0.079	-0.082	37.886	0.000	0.000	0.000	0.000	0.000	0.000
170	A	186	PRO	0	-0.024	0.009	41.090	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.750	-0.884	38.889	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.033	-0.024	34.042	0.006	0.006	0.000	0.000	0.000	0.000
173	A	189	ASN	0	-0.046	-0.034	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	190	TYR	0	0.035	-0.014	31.010	0.002	0.002	0.000	0.000	0.000	0.000
175	A	191	ASP	-1	-0.782	-0.853	35.902	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	192	ASN	0	-0.057	-0.027	38.319	0.007	0.007	0.000	0.000	0.000	0.000
177	A	193	PRO	0	-0.014	-0.023	34.981	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.010	0.005	33.836	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	195	VAL	0	0.020	0.033	33.881	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	196	GLN	0	-0.014	-0.013	31.536	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.805	-0.873	27.654	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.034	0.023	28.954	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	199	MET	0	-0.013	0.002	29.013	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.006	0.000	23.919	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-1.008	-1.001	24.536	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	202	VAL	0	-0.013	-0.006	25.214	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	203	LEU	0	-0.014	-0.013	22.257	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.804	0.871	20.558	0.048	0.048	0.000	0.000	0.000	0.000
189	A	205	PHE	0	0.052	0.036	20.458	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	206	TRP	0	-0.011	-0.018	21.141	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	207	LEU	0	-0.060	-0.012	16.140	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.849	-0.902	16.129	-0.170	-0.170	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.089	-0.035	17.402	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.008	0.008	14.728	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	211	ILE	0	-0.023	0.002	14.658	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.770	-0.884	11.954	-0.938	-0.938	0.000	0.000	0.000	0.000
197	A	213	GLY	0	0.032	-0.009	14.622	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	214	PHE	0	0.007	-0.003	17.732	0.015	0.015	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.779	0.884	21.509	0.183	0.183	0.000	0.000	0.000	0.000
200	A	216	LEU	0	-0.015	-0.008	23.419	0.015	0.015	0.000	0.000	0.000	0.000
201	A	217	ASP	-1	-0.787	-0.931	26.201	-0.172	-0.172	0.000	0.000	0.000	0.000
202	A	218	ALA	0	0.001	-0.014	29.717	0.009	0.009	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.012	0.001	28.088	0.008	0.008	0.000	0.000	0.000	0.000
204	A	220	PRO	0	-0.025	-0.013	31.461	0.006	0.006	0.000	0.000	0.000	0.000
205	A	221	TYR	0	-0.051	-0.034	34.308	0.005	0.005	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.047	0.012	30.645	0.004	0.004	0.000	0.000	0.000	0.000
207	A	223	TYR	0	-0.041	-0.016	33.380	0.004	0.004	0.000	0.000	0.000	0.000
208	A	224	ALA	0	0.037	0.012	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.702	0.790	39.743	0.050	0.050	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.805	-0.918	44.406	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.023	-0.001	47.441	0.001	0.001	0.000	0.000	0.000	0.000
212	A	228	THR	0	-0.023	-0.020	43.252	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	229	ASN	0	0.022	0.014	41.453	0.003	0.003	0.000	0.000	0.000	0.000
214	A	230	CYS	0	-0.050	-0.003	41.567	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.778	-0.886	38.153	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	232	ASN	0	-0.018	-0.006	34.985	0.001	0.001	0.000	0.000	0.000	0.000
217	A	233	LEU	0	0.003	0.025	35.742	0.002	0.002	0.000	0.000	0.000	0.000
218	A	234	PRO	0	-0.006	-0.018	34.796	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.815	-0.901	33.631	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	236	THR	0	0.036	0.025	31.803	0.000	0.000	0.000	0.000	0.000	0.000
221	A	237	HIS	1	0.797	0.877	29.597	0.093	0.093	0.000	0.000	0.000	0.000
222	A	238	ALA	0	-0.035	-0.012	28.866	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	239	TYR	0	-0.030	-0.026	28.432	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	240	LEU	0	0.032	0.015	26.299	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	241	LYS	1	0.809	0.905	24.545	0.076	0.076	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.823	0.909	24.045	0.054	0.054	0.000	0.000	0.000	0.000
227	A	243	VAL	0	0.013	0.007	22.582	0.001	0.001	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.786	0.876	16.650	0.214	0.214	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.024	-0.009	19.388	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	246	GLU	-1	-0.796	-0.876	20.455	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	247	VAL	0	0.011	-0.002	16.315	0.003	0.003	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.821	-0.908	14.823	-0.298	-0.298	0.000	0.000	0.000	0.000
233	A	249	ARG	1	0.707	0.849	14.396	0.037	0.037	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.055	-0.020	15.495	0.054	0.054	0.000	0.000	0.000	0.000
235	A	251	TYR	0	-0.051	-0.056	13.090	0.003	0.003	0.000	0.000	0.000	0.000
236	A	252	PRO	0	-0.043	-0.015	7.878	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	253	ASP	-1	-0.789	-0.895	6.616	-2.115	-2.115	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.832	0.938	10.090	0.442	0.442	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.038	-0.013	13.559	0.003	0.003	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.029	0.016	16.711	0.029	0.029	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.023	-0.020	19.527	0.004	0.004	0.000	0.000	0.000	0.000
242	A	258	ALA	0	0.056	0.022	22.770	0.013	0.013	0.000	0.000	0.000	0.000
243	A	259	GLH	0	-0.107	-0.077	26.431	0.005	0.005	0.000	0.000	0.000	0.000
244	A	260	ALA	0	0.048	0.005	29.153	0.008	0.008	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.020	0.000	31.949	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	262	GLN	0	0.002	-0.019	33.999	0.004	0.004	0.000	0.000	0.000	0.000
247	A	263	TRP	0	0.075	0.034	34.441	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	264	PRO	0	0.000	-0.012	31.718	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	265	ALA	0	-0.039	-0.032	32.258	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	266	ASP	-1	-0.764	-0.849	34.747	-0.083	-0.083	0.000	0.000	0.000	0.000
251	A	267	VAL	0	-0.011	-0.010	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	268	VAL	0	-0.018	-0.012	28.716	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.822	-0.890	28.579	-0.091	-0.091	0.000	0.000	0.000	0.000
254	A	270	TYR	0	-0.015	-0.026	27.427	0.001	0.001	0.000	0.000	0.000	0.000
255	A	271	PHE	0	-0.048	-0.012	23.372	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	272	GLY	0	0.003	-0.001	23.748	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.890	-0.955	25.280	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	274	PRO	0	-0.024	-0.024	24.328	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	275	ALA	0	-0.052	-0.024	24.426	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	276	THR	0	-0.057	-0.040	21.529	0.004	0.004	0.000	0.000	0.000	0.000
261	A	277	GLY	0	0.028	0.020	19.737	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	278	GLY	0	0.006	-0.013	20.153	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.805	-0.876	19.664	-0.112	-0.112	0.000	0.000	0.000	0.000
264	A	280	GLU	-1	-0.746	-0.873	21.756	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	281	CYS	0	-0.019	0.011	21.369	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	282	HIS	0	0.059	0.029	15.898	0.020	0.020	0.000	0.000	0.000	0.000
267	A	283	MET	0	-0.047	-0.029	19.086	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	284	ALA	0	0.058	0.046	21.712	0.016	0.016	0.000	0.000	0.000	0.000
269	A	285	PHE	0	-0.014	0.002	24.228	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	286	HIS	0	-0.020	-0.020	27.439	0.015	0.015	0.000	0.000	0.000	0.000
271	A	287	PHE	0	0.049	0.010	29.483	0.000	0.000	0.000	0.000	0.000	0.000
272	A	288	PRO	0	0.032	0.020	32.315	0.002	0.002	0.000	0.000	0.000	0.000
273	A	289	VAL	0	-0.004	0.003	29.743	0.005	0.005	0.000	0.000	0.000	0.000
274	A	290	MET	0	-0.018	0.027	32.918	0.003	0.003	0.000	0.000	0.000	0.000
275	A	291	PRO	0	0.041	0.011	34.346	0.006	0.006	0.000	0.000	0.000	0.000
276	A	292	ARG	1	0.736	0.840	36.055	0.098	0.098	0.000	0.000	0.000	0.000
277	A	293	ILE	0	0.020	0.004	31.733	0.005	0.005	0.000	0.000	0.000	0.000
278	A	294	PHE	0	-0.022	-0.007	36.417	0.006	0.006	0.000	0.000	0.000	0.000
279	A	295	MET	0	-0.005	-0.014	39.182	0.007	0.007	0.000	0.000	0.000	0.000
280	A	296	ALA	0	-0.033	-0.011	38.478	0.005	0.005	0.000	0.000	0.000	0.000
281	A	297	VAL	0	0.014	0.010	38.468	0.005	0.005	0.000	0.000	0.000	0.000
282	A	298	ARG	1	0.785	0.877	41.204	0.084	0.084	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.810	0.895	44.084	0.073	0.073	0.000	0.000	0.000	0.000
284	A	300	GLU	-1	-0.789	-0.842	43.631	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	301	GLN	0	-0.061	-0.020	42.987	0.004	0.004	0.000	0.000	0.000	0.000
286	A	302	ARG	1	0.894	0.915	37.690	0.076	0.076	0.000	0.000	0.000	0.000
287	A	303	TYR	0	0.038	0.006	38.840	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	304	PRO	0	0.000	0.014	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	305	ILE	0	0.040	0.039	33.707	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	306	SER	0	-0.028	-0.052	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.812	-0.877	36.601	-0.085	-0.085	0.000	0.000	0.000	0.000
292	A	308	ILE	0	0.059	0.029	33.106	0.000	0.000	0.000	0.000	0.000	0.000
293	A	309	MET	0	-0.059	-0.002	29.854	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.042	-0.022	32.684	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	311	GLN	0	-0.064	-0.038	35.222	0.005	0.005	0.000	0.000	0.000	0.000
296	A	312	THR	0	-0.024	-0.012	29.041	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	313	PRO	0	-0.003	0.004	30.703	0.002	0.002	0.000	0.000	0.000	0.000
298	A	314	LYS	1	0.865	0.923	25.723	0.099	0.099	0.000	0.000	0.000	0.000
299	A	315	ILE	0	0.023	0.024	22.571	0.011	0.011	0.000	0.000	0.000	0.000
300	A	316	PRO	0	0.002	0.005	22.356	0.008	0.008	0.000	0.000	0.000	0.000
301	A	317	GLU	-1	-0.890	-0.919	18.326	-0.145	-0.145	0.000	0.000	0.000	0.000
302	A	318	ASN	0	-0.034	-0.020	16.045	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	319	CYS	0	-0.036	0.027	17.319	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	320	GLN	0	-0.060	-0.053	18.692	0.011	0.011	0.000	0.000	0.000	0.000
305	A	321	TRP	0	0.064	0.028	20.828	0.003	0.003	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.032	0.019	22.644	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	323	ILE	0	-0.024	-0.012	23.876	0.026	0.026	0.000	0.000	0.000	0.000
308	A	324	PHE	0	0.064	0.009	25.628	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	325	LEU	0	-0.009	-0.016	28.332	0.012	0.012	0.000	0.000	0.000	0.000
310	A	326	ARG	1	0.776	0.859	28.556	0.192	0.192	0.000	0.000	0.000	0.000
311	A	327	ASN	0	0.012	-0.012	34.008	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	328	HIS	0	0.008	0.007	35.579	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	329	ASP	-1	-0.750	-0.836	31.913	-0.166	-0.166	0.000	0.000	0.000	0.000
314	A	330	GLU	-1	-0.764	-0.859	31.196	-0.147	-0.147	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.045	-0.004	31.725	0.007	0.007	0.000	0.000	0.000	0.000
316	A	332	THR	0	0.048	0.025	35.364	0.007	0.007	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.016	0.013	37.597	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	334	GLU	-1	-0.823	-0.899	38.929	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	335	MET	0	-0.031	-0.012	38.285	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	336	VAL	0	-0.026	0.003	34.796	0.005	0.005	0.000	0.000	0.000	0.000
321	A	337	THR	0	-0.051	-0.058	37.947	0.001	0.001	0.000	0.000	0.000	0.000
322	A	338	ASP	-1	-0.788	-0.891	40.650	-0.073	-0.073	0.000	0.000	0.000	0.000
323	A	339	GLU	-1	-0.885	-0.925	42.684	-0.058	-0.058	0.000	0.000	0.000	0.000
324	A	340	GLU	-1	-0.932	-0.959	45.346	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	341	ARG	1	0.680	0.790	38.748	0.079	0.079	0.000	0.000	0.000	0.000
326	A	342	ASP	-1	-0.704	-0.793	40.953	-0.091	-0.091	0.000	0.000	0.000	0.000
327	A	343	TYR	0	-0.042	-0.030	41.375	0.003	0.003	0.000	0.000	0.000	0.000
328	A	344	MET	0	-0.072	-0.038	42.563	0.002	0.002	0.000	0.000	0.000	0.000
329	A	345	TYR	0	-0.011	-0.007	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.026	0.005	45.359	0.000	0.000	0.000	0.000	0.000	0.000
331	A	347	GLU	-1	-0.908	-0.935	45.761	-0.061	-0.061	0.000	0.000	0.000	0.000
332	A	348	TYR	0	0.016	-0.032	40.645	0.000	0.000	0.000	0.000	0.000	0.000
333	A	349	ALA	0	0.038	0.032	45.671	0.000	0.000	0.000	0.000	0.000	0.000
334	A	350	LYS	1	0.795	0.887	48.982	0.061	0.061	0.000	0.000	0.000	0.000
335	A	351	ASP	-1	-0.741	-0.854	46.053	-0.075	-0.075	0.000	0.000	0.000	0.000
336	A	352	PRO	0	-0.025	-0.015	48.355	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.731	0.843	42.387	0.089	0.089	0.000	0.000	0.000	0.000
338	A	354	MET	0	-0.012	0.007	39.821	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	355	LYS	1	0.912	0.955	44.823	0.060	0.060	0.000	0.000	0.000	0.000
340	A	356	ALA	0	-0.041	-0.020	47.792	0.001	0.001	0.000	0.000	0.000	0.000
341	A	357	ASN	0	-0.011	-0.012	42.776	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	358	ILE	0	0.021	0.015	42.956	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	359	GLY	0	0.048	0.037	42.332	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	360	ILE	0	-0.037	-0.014	42.173	0.000	0.000	0.000	0.000	0.000	0.000
345	A	361	ARG	1	0.834	0.915	31.934	0.151	0.151	0.000	0.000	0.000	0.000
346	A	362	ARG	1	0.788	0.876	37.893	0.098	0.098	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.842	0.918	32.847	0.142	0.142	0.000	0.000	0.000	0.000
348	A	364	LEU	0	-0.016	-0.018	31.980	0.008	0.008	0.000	0.000	0.000	0.000
349	A	365	ALA	0	0.028	0.012	35.484	0.006	0.006	0.000	0.000	0.000	0.000
350	A	366	PRO	0	-0.025	-0.005	37.887	0.006	0.006	0.000	0.000	0.000	0.000
351	A	367	LEU	0	0.007	0.024	36.817	0.006	0.006	0.000	0.000	0.000	0.000
352	A	368	LEU	0	-0.030	-0.013	36.225	0.004	0.004	0.000	0.000	0.000	0.000
353	A	369	ASP	-1	-0.833	-0.886	40.527	-0.083	-0.083	0.000	0.000	0.000	0.000
354	A	370	ASN	0	-0.025	-0.020	39.850	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	371	ASP	-1	-0.823	-0.880	40.972	-0.096	-0.096	0.000	0.000	0.000	0.000
356	A	372	ARG	1	0.837	0.890	34.717	0.116	0.116	0.000	0.000	0.000	0.000
357	A	373	ASN	0	-0.027	-0.006	36.819	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	374	GLN	0	-0.038	-0.039	36.748	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	375	LEU	0	0.013	0.007	34.579	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	376	GLU	-1	-0.838	-0.890	32.369	-0.140	-0.140	0.000	0.000	0.000	0.000
361	A	377	LEU	0	-0.034	-0.005	31.917	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	378	PHE	0	0.030	-0.010	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	379	THR	0	0.009	-0.009	27.763	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	380	ALA	0	0.008	0.002	27.813	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	381	LEU	0	0.003	0.013	27.890	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	382	LEU	0	-0.022	0.004	25.685	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	383	LEU	0	-0.010	-0.001	22.546	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	384	SER	0	-0.027	-0.031	23.327	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	385	LEU	0	0.024	0.019	25.335	0.007	0.007	0.000	0.000	0.000	0.000
370	A	386	PRO	0	-0.028	-0.018	23.811	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	387	GLY	0	0.032	0.021	22.120	0.011	0.011	0.000	0.000	0.000	0.000
372	A	388	SER	0	-0.039	-0.042	17.365	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	389	PRO	0	-0.029	-0.004	20.260	0.009	0.009	0.000	0.000	0.000	0.000
374	A	390	VAL	0	-0.026	-0.005	21.410	-0.036	-0.036	0.000	0.000	0.000	0.000
375	A	391	LEU	0	-0.031	-0.014	22.938	0.027	0.027	0.000	0.000	0.000	0.000
376	A	392	TYR	0	0.005	-0.020	25.492	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	393	TYR	0	0.025	-0.004	27.983	0.006	0.006	0.000	0.000	0.000	0.000
378	A	394	GLY	0	0.078	0.017	28.974	0.015	0.015	0.000	0.000	0.000	0.000
379	A	395	ASP	-1	-0.829	-0.921	30.333	-0.150	-0.150	0.000	0.000	0.000	0.000
380	A	396	GLU	-1	-0.789	-0.848	27.225	-0.207	-0.207	0.000	0.000	0.000	0.000
381	A	397	ILE	0	-0.064	-0.041	29.654	0.003	0.003	0.000	0.000	0.000	0.000
382	A	398	GLY	0	0.001	0.004	32.819	0.010	0.010	0.000	0.000	0.000	0.000
383	A	399	MET	0	-0.055	0.006	34.739	0.005	0.005	0.000	0.000	0.000	0.000
384	A	400	GLY	0	0.050	0.011	36.576	0.000	0.000	0.000	0.000	0.000	0.000
385	A	401	ASP	-1	-0.788	-0.892	38.011	-0.115	-0.115	0.000	0.000	0.000	0.000
386	A	402	ASN	0	-0.010	-0.013	40.305	0.008	0.008	0.000	0.000	0.000	0.000
387	A	403	ILE	0	0.049	0.010	43.221	0.000	0.000	0.000	0.000	0.000	0.000
388	A	404	TRP	0	-0.040	-0.015	44.715	0.001	0.001	0.000	0.000	0.000	0.000
389	A	405	LEU	0	-0.040	-0.015	42.100	0.003	0.003	0.000	0.000	0.000	0.000
390	A	406	GLY	0	0.044	0.036	44.394	0.000	0.000	0.000	0.000	0.000	0.000
391	A	407	ASP	-1	-0.887	-0.966	42.421	-0.093	-0.093	0.000	0.000	0.000	0.000
392	A	408	ARG	1	0.802	0.864	36.341	0.107	0.107	0.000	0.000	0.000	0.000
393	A	409	ASP	-1	-0.806	-0.920	37.830	-0.119	-0.119	0.000	0.000	0.000	0.000
394	A	410	SER	0	-0.096	-0.017	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	411	VAL	0	0.017	-0.001	34.844	0.000	0.000	0.000	0.000	0.000	0.000
396	A	412	ARG	1	0.833	0.935	33.231	0.133	0.133	0.000	0.000	0.000	0.000
397	A	413	THR	0	0.026	0.030	35.990	0.002	0.002	0.000	0.000	0.000	0.000
398	A	414	PRO	0	-0.018	0.004	35.747	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	415	MET	0	-0.018	0.009	29.382	0.005	0.005	0.000	0.000	0.000	0.000
400	A	416	GLN	0	-0.034	-0.044	33.930	0.007	0.007	0.000	0.000	0.000	0.000
401	A	417	TRP	0	0.002	-0.004	27.588	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	418	THR	0	-0.030	-0.049	34.471	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	419	PRO	0	0.010	-0.005	37.451	0.002	0.002	0.000	0.000	0.000	0.000
404	A	420	ASP	-1	-0.822	-0.856	39.699	-0.093	-0.093	0.000	0.000	0.000	0.000
405	A	421	ARG	1	0.886	0.929	41.882	0.078	0.078	0.000	0.000	0.000	0.000
406	A	422	ASN	0	-0.019	-0.034	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.058	0.040	38.415	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	424	GLY	0	0.016	0.020	36.812	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	425	PHE	0	-0.032	0.002	33.999	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	426	SER	0	0.042	-0.002	35.123	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	427	ARG	1	0.783	0.861	37.753	0.098	0.098	0.000	0.000	0.000	0.000
412	A	428	CYS	0	0.010	0.034	40.387	0.007	0.007	0.000	0.000	0.000	0.000
413	A	429	ASP	-1	-0.907	-0.956	42.471	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	430	PRO	0	0.037	-0.003	45.021	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	431	ALA	0	-0.057	-0.022	45.928	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	432	ARG	1	0.845	0.916	44.011	0.075	0.075	0.000	0.000	0.000	0.000
417	A	433	LEU	0	-0.051	-0.006	40.354	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	434	TYR	0	-0.011	-0.021	36.388	0.002	0.002	0.000	0.000	0.000	0.000
419	A	435	LEU	0	0.005	0.008	39.057	0.002	0.002	0.000	0.000	0.000	0.000
420	A	436	PRO	0	-0.030	-0.002	41.469	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	437	VAL	0	0.030	0.014	39.704	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	438	ILE	0	0.021	0.031	39.616	0.006	0.006	0.000	0.000	0.000	0.000
423	A	439	MET	0	-0.044	-0.043	42.848	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	440	ASP	-1	-0.780	-0.888	45.163	-0.080	-0.080	0.000	0.000	0.000	0.000
425	A	441	PRO	0	-0.054	-0.033	45.864	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	442	ILE	0	-0.061	-0.016	43.663	0.001	0.001	0.000	0.000	0.000	0.000
427	A	443	TYR	0	-0.006	-0.014	40.007	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	444	GLY	0	0.012	0.020	40.885	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	445	TYR	0	0.019	0.000	39.782	0.001	0.001	0.000	0.000	0.000	0.000
430	A	446	GLN	0	-0.093	-0.042	40.722	0.000	0.000	0.000	0.000	0.000	0.000
431	A	447	ALA	0	-0.047	-0.012	42.611	0.002	0.002	0.000	0.000	0.000	0.000
432	A	448	VAL	0	-0.042	-0.005	37.145	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	449	ASN	0	0.028	0.000	36.104	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	450	VAL	0	0.036	0.020	30.077	0.001	0.001	0.000	0.000	0.000	0.000
435	A	451	GLU	-1	-0.823	-0.895	33.031	-0.113	-0.113	0.000	0.000	0.000	0.000
436	A	452	ALA	0	-0.030	-0.031	34.798	0.002	0.002	0.000	0.000	0.000	0.000
437	A	453	GLN	0	0.049	0.018	33.254	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	454	GLN	0	0.001	0.012	29.233	0.006	0.006	0.000	0.000	0.000	0.000
439	A	455	ARG	1	0.816	0.899	32.143	0.111	0.111	0.000	0.000	0.000	0.000
440	A	456	ASN	0	0.006	0.018	34.981	0.006	0.006	0.000	0.000	0.000	0.000
441	A	457	PRO	0	0.006	0.001	33.426	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	458	GLY	0	0.011	0.011	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	459	SER	0	-0.066	-0.037	33.055	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	460	LEU	0	0.060	0.032	31.851	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	461	LEU	0	0.045	0.048	27.861	-0.010	-0.010	0.000	0.000	0.000	0.000
446	A	462	ASN	0	-0.063	-0.061	28.308	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	463	TRP	0	0.002	0.009	28.244	-0.012	-0.012	0.000	0.000	0.000	0.000
448	A	464	THR	0	0.017	-0.016	25.897	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	465	ARG	1	0.834	0.914	22.722	0.227	0.227	0.000	0.000	0.000	0.000
450	A	466	LYS	1	0.872	0.945	23.204	0.145	0.145	0.000	0.000	0.000	0.000
451	A	467	MET	0	-0.021	0.010	23.904	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	468	ILE	0	0.009	0.010	19.372	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	469	GLU	-1	-0.826	-0.889	19.366	-0.274	-0.274	0.000	0.000	0.000	0.000
454	A	470	ILE	0	-0.022	-0.018	19.357	-0.015	-0.015	0.000	0.000	0.000	0.000
455	A	471	ARG	1	0.861	0.908	18.692	0.337	0.337	0.000	0.000	0.000	0.000
456	A	472	LYS	1	0.830	0.917	13.503	0.597	0.597	0.000	0.000	0.000	0.000
457	A	473	ARG	1	0.765	0.859	15.355	0.206	0.206	0.000	0.000	0.000	0.000
458	A	474	HIS	1	0.772	0.877	17.640	0.260	0.260	0.000	0.000	0.000	0.000
459	A	475	PRO	0	0.093	0.042	13.826	0.006	0.006	0.000	0.000	0.000	0.000
460	A	476	VAL	0	0.012	0.012	16.081	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	477	PHE	0	-0.033	-0.024	19.236	0.019	0.019	0.000	0.000	0.000	0.000
462	A	478	GLY	0	-0.037	0.006	17.733	0.013	0.013	0.000	0.000	0.000	0.000
463	A	479	LEU	0	-0.017	-0.006	12.852	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	480	GLY	0	-0.010	0.004	17.372	0.028	0.028	0.000	0.000	0.000	0.000
465	A	481	SER	0	-0.030	-0.008	20.490	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	482	TYR	0	0.008	-0.022	24.130	-0.013	-0.013	0.000	0.000	0.000	0.000
467	A	483	VAL	0	-0.012	-0.003	27.245	0.009	0.009	0.000	0.000	0.000	0.000
468	A	484	GLU	-1	-0.768	-0.846	30.497	-0.102	-0.102	0.000	0.000	0.000	0.000
469	A	485	LEU	0	-0.002	-0.003	33.231	0.007	0.007	0.000	0.000	0.000	0.000
470	A	486	PRO	0	-0.016	-0.002	36.110	0.000	0.000	0.000	0.000	0.000	0.000
471	A	487	ALA	0	-0.003	-0.002	39.563	0.004	0.004	0.000	0.000	0.000	0.000
472	A	488	SER	0	0.009	0.005	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	489	ASN	0	-0.019	-0.021	43.176	0.001	0.001	0.000	0.000	0.000	0.000
474	A	490	PRO	0	0.035	0.012	42.862	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	491	SER	0	-0.026	-0.014	42.705	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	492	VAL	0	-0.020	0.000	38.256	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	493	LEU	0	0.022	0.032	33.196	0.004	0.004	0.000	0.000	0.000	0.000
478	A	494	ALA	0	-0.003	0.000	34.320	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	495	PHE	0	0.030	0.008	27.620	0.006	0.006	0.000	0.000	0.000	0.000
480	A	496	VAL	0	0.003	0.003	27.912	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	497	ARG	1	0.780	0.882	22.490	0.209	0.209	0.000	0.000	0.000	0.000
482	A	498	GLU	-1	-0.795	-0.887	23.078	-0.092	-0.092	0.000	0.000	0.000	0.000
483	A	499	TYR	0	0.032	-0.001	13.062	0.002	0.002	0.000	0.000	0.000	0.000
484	A	500	GLY	0	0.007	0.009	18.443	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	501	ASP	-1	-0.826	-0.913	18.667	-0.084	-0.084	0.000	0.000	0.000	0.000
486	A	502	ASP	-1	-0.800	-0.855	18.035	-0.253	-0.253	0.000	0.000	0.000	0.000
487	A	503	ARG	1	0.783	0.863	20.133	0.090	0.090	0.000	0.000	0.000	0.000
488	A	504	VAL	0	0.006	0.001	23.261	0.002	0.002	0.000	0.000	0.000	0.000
489	A	505	LEU	0	-0.023	-0.005	25.904	0.007	0.007	0.000	0.000	0.000	0.000
490	A	506	CYS	0	-0.024	0.005	27.783	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	507	VAL	0	0.002	-0.008	30.420	0.008	0.008	0.000	0.000	0.000	0.000
492	A	508	ASN	0	0.013	-0.010	31.850	-0.008	-0.008	0.000	0.000	0.000	0.000
493	A	509	ASN	0	-0.044	-0.028	35.482	0.006	0.006	0.000	0.000	0.000	0.000
494	A	510	LEU	0	0.033	0.012	37.007	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	511	SER	0	-0.011	-0.032	40.418	0.003	0.003	0.000	0.000	0.000	0.000
496	A	512	ARG	1	0.932	0.950	43.210	0.064	0.064	0.000	0.000	0.000	0.000
497	A	513	PHE	0	-0.068	-0.030	45.211	0.002	0.002	0.000	0.000	0.000	0.000
498	A	514	PRO	0	0.013	-0.012	44.478	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	515	GLN	0	0.021	0.030	42.815	0.005	0.005	0.000	0.000	0.000	0.000
500	A	516	PRO	0	-0.009	0.013	43.061	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	517	VAL	0	0.007	-0.011	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	518	GLU	-1	-0.908	-0.946	41.897	-0.052	-0.052	0.000	0.000	0.000	0.000
503	A	519	LEU	0	-0.008	-0.011	35.914	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	520	ASP	-1	-0.806	-0.875	39.371	-0.050	-0.050	0.000	0.000	0.000	0.000
505	A	521	LEU	0	0.026	0.008	33.704	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	522	ARG	1	0.840	0.886	35.047	0.042	0.042	0.000	0.000	0.000	0.000
507	A	523	ARG	1	0.778	0.884	27.652	0.081	0.081	0.000	0.000	0.000	0.000
508	A	524	PHE	0	0.000	-0.010	28.132	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	525	GLH	0	-0.045	-0.046	32.600	0.000	0.000	0.000	0.000	0.000	0.000
510	A	526	GLY	0	-0.033	-0.013	34.644	0.002	0.002	0.000	0.000	0.000	0.000
511	A	527	CYS	0	-0.049	-0.018	30.778	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	528	THR	0	0.010	0.004	32.188	0.002	0.002	0.000	0.000	0.000	0.000
513	A	529	PRO	0	-0.002	0.018	30.749	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	530	VAL	0	-0.013	-0.013	27.951	0.005	0.005	0.000	0.000	0.000	0.000
515	A	531	GLU	-1	-0.795	-0.886	28.727	-0.143	-0.143	0.000	0.000	0.000	0.000
516	A	532	CYS	0	-0.055	-0.025	25.703	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	533	MET	0	-0.005	-0.004	26.978	-0.013	-0.013	0.000	0.000	0.000	0.000
518	A	534	GLY	0	-0.041	-0.027	29.278	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	535	GLY	0	-0.019	-0.005	28.849	0.004	0.004	0.000	0.000	0.000	0.000
520	A	536	VAL	0	-0.034	-0.013	29.688	0.007	0.007	0.000	0.000	0.000	0.000
521	A	537	GLN	0	-0.005	-0.002	30.863	0.001	0.001	0.000	0.000	0.000	0.000
522	A	538	PHE	0	0.007	0.001	33.610	0.004	0.004	0.000	0.000	0.000	0.000
523	A	539	PRO	0	-0.005	-0.012	35.864	0.002	0.002	0.000	0.000	0.000	0.000
524	A	540	ALA	0	0.031	0.027	35.954	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	541	ILE	0	-0.003	0.009	33.194	0.003	0.003	0.000	0.000	0.000	0.000
526	A	542	GLY	0	0.018	0.003	37.148	0.003	0.003	0.000	0.000	0.000	0.000
527	A	543	GLU	-1	-0.853	-0.898	40.169	-0.039	-0.039	0.000	0.000	0.000	0.000
528	A	544	LEU	0	-0.039	-0.015	42.566	0.001	0.001	0.000	0.000	0.000	0.000
529	A	545	PRO	0	0.000	-0.003	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	546	TYR	0	-0.021	-0.035	37.077	0.000	0.000	0.000	0.000	0.000	0.000
531	A	547	LEU	0	-0.025	-0.005	40.232	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	548	LEU	0	0.003	0.009	36.019	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	549	THR	0	-0.029	-0.036	40.502	0.004	0.004	0.000	0.000	0.000	0.000
534	A	550	LEU	0	-0.002	0.040	36.709	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	551	PRO	0	0.049	0.018	39.466	0.005	0.005	0.000	0.000	0.000	0.000
536	A	552	GLY	0	0.008	0.019	41.406	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	553	HIS	0	-0.026	-0.025	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	554	GLY	0	0.028	0.030	37.421	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	555	PHE	0	-0.005	-0.024	29.841	0.002	0.002	0.000	0.000	0.000	0.000
540	A	556	TYR	0	-0.036	-0.031	32.682	0.003	0.003	0.000	0.000	0.000	0.000
541	A	557	TRP	0	0.055	0.012	23.610	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	558	PHE	0	-0.017	-0.007	29.172	0.001	0.001	0.000	0.000	0.000	0.000
543	A	559	VAL	0	0.020	0.004	23.895	-0.008	-0.008	0.000	0.000	0.000	0.000
544	A	560	LEU	0	-0.001	-0.001	26.082	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:PRO)