FMO DATABASE

FMODB ID: QVV9Y

Calculation Name: 3H6E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6E

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G9H7

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	462
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8520490.495812
FMO2-HF: Nuclear repulsion	8343768.930507
FMO2-HF: Total energy	-176721.565306
FMO2-MP2: Total energy	-177241.909754

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:6:THR)

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

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.
-24.809	-11.122	9.035	-9.779	-12.942	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	VAL	0	-0.010	0.015	3.805	-0.831	1.027	-0.027	-0.887	-0.944	0.000
4	A	9	ILE	0	-0.020	-0.010	6.146	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.802	-0.895	9.739	0.230	0.230	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.031	0.015	12.306	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.124	0.061	15.635	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.736	0.853	17.973	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.002	-0.008	21.514	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.020	-0.019	18.436	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	16	SER	0	0.002	0.018	16.181	0.013	0.013	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.779	0.877	12.817	-0.148	-0.148	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.018	0.021	9.081	0.034	0.034	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.011	-0.003	7.977	0.125	0.125	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.037	0.037	3.281	-0.265	0.042	0.010	-0.103	-0.214	0.000
16	A	21	TRP	0	0.018	-0.006	2.623	-1.106	1.073	0.755	-1.094	-1.839	0.011
17	A	22	ASP	-1	-0.774	-0.892	2.520	-13.808	-10.414	1.066	-2.376	-2.084	-0.030
18	A	23	LEU	0	-0.027	-0.025	2.897	1.003	1.593	0.093	-0.116	-0.567	-0.001
19	A	24	ASP	-1	-0.906	-0.937	5.192	-0.097	-0.017	-0.001	-0.002	-0.077	0.000
20	A	25	GLY	0	-0.061	-0.030	5.880	0.260	0.260	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.855	0.919	6.704	0.206	0.206	0.000	0.000	0.000	0.000
22	A	27	MET	0	-0.087	-0.035	6.511	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.031	-0.023	5.357	0.074	0.074	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.799	-0.887	8.333	-0.106	-0.106	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.789	0.868	9.187	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.021	0.009	11.711	0.053	0.053	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.003	-0.010	14.049	0.022	0.022	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.855	0.905	16.867	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.004	0.003	19.871	0.008	0.008	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.023	0.002	20.341	0.000	0.000	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.027	-0.009	22.859	0.000	0.000	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.002	-0.006	26.124	0.002	0.002	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.029	-0.002	27.677	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.793	-0.910	29.773	0.026	0.026	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.096	-0.065	32.194	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.922	-0.949	34.742	0.025	0.025	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.045	-0.013	37.080	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.103	-0.037	33.169	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.900	0.926	30.347	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.858	0.932	28.460	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.022	-0.012	22.454	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.797	-0.910	24.184	0.035	0.035	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.004	-0.001	21.392	0.001	0.001	0.000	0.000	0.000	0.000
44	A	49	PRO	0	0.016	-0.001	21.030	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.767	-0.856	21.819	0.030	0.030	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.044	-0.031	17.318	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.047	0.006	17.178	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.843	0.926	17.162	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	54	TRP	0	0.018	0.014	14.913	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.000	-0.012	12.349	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.014	0.002	12.959	0.011	0.011	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.903	-0.931	14.909	0.050	0.050	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.063	-0.029	11.320	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.003	-0.002	8.195	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.016	-0.023	10.688	0.070	0.070	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.821	0.924	11.974	0.044	0.044	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.098	-0.076	6.887	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.039	0.026	8.114	0.275	0.275	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.945	-0.960	10.728	0.061	0.061	0.000	0.000	0.000	0.000
60	A	65	HIS	0	-0.031	-0.012	5.525	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.006	-0.002	6.104	0.379	0.379	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.009	-0.002	2.741	-1.832	-0.082	0.502	-0.894	-1.358	0.007
63	A	68	THR	0	0.032	0.013	3.348	-2.941	-2.124	0.024	-0.283	-0.558	0.001
64	A	69	THR	0	-0.070	-0.041	2.306	-2.440	-1.256	0.976	-0.689	-1.471	0.000
65	A	70	ILE	0	0.010	0.013	2.230	-2.139	-1.659	4.947	-3.026	-2.401	-0.026
66	A	71	VAL	0	0.012	0.005	4.230	-0.009	0.134	-0.001	-0.015	-0.127	0.000
67	A	72	PRO	0	-0.012	-0.004	6.665	0.037	0.037	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.011	-0.004	9.543	0.035	0.035	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.002	0.005	12.166	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	75	HIS	1	0.866	0.968	15.893	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.033	0.003	19.036	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.005	-0.003	21.719	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.030	0.016	22.792	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.060	-0.019	22.822	0.005	0.005	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.005	0.001	22.571	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.050	0.027	24.531	0.000	0.000	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.034	-0.008	22.188	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.051	0.023	26.721	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.843	-0.926	29.453	0.036	0.036	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.012	0.002	25.770	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.848	0.919	24.700	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.035	-0.018	23.186	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.013	-0.001	25.498	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	PHE	0	0.017	-0.013	27.830	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.008	0.005	26.038	0.003	0.003	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.024	0.025	23.308	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.046	0.027	26.633	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.771	-0.875	27.188	0.044	0.044	0.000	0.000	0.000	0.000
89	A	94	TYR	0	0.006	-0.001	23.920	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.886	-0.936	28.414	0.039	0.039	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.070	-0.013	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.006	0.003	33.248	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	ILE	0	0.000	-0.004	33.859	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.009	-0.001	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.895	-0.949	41.713	0.021	0.021	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.001	-0.011	43.901	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.020	39.755	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	MET	0	0.019	0.013	36.063	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.012	-0.012	40.744	0.001	0.001	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.893	-0.945	43.417	0.022	0.022	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.066	-0.061	34.568	0.000	0.000	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.894	0.909	36.862	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.082	-0.019	41.060	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	GLN	0	0.049	0.020	38.675	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.799	0.871	34.676	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.783	-0.886	36.705	0.031	0.031	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.003	-0.013	38.611	0.000	0.000	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.049	0.017	34.127	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.005	-0.001	35.995	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.763	0.857	35.536	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	116	THR	0	0.058	0.023	32.693	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	GLY	0	-0.001	0.016	31.285	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.041	-0.065	30.938	0.004	0.004	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.040	0.032	31.530	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.031	-0.007	33.837	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.049	-0.030	30.624	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	PRO	0	-0.007	-0.003	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.850	-0.934	33.342	0.034	0.034	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.066	0.031	30.845	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.027	-0.014	28.151	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.019	0.003	28.708	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.050	0.007	24.571	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.023	0.018	29.159	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.011	0.007	32.390	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.048	-0.035	27.447	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.006	0.005	29.280	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	TRP	0	0.013	0.004	32.946	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	TRP	0	0.030	0.005	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.011	-0.007	30.811	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.762	-0.851	35.361	0.032	0.032	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.039	-0.030	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.031	-0.006	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.078	-0.048	33.975	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.052	0.035	36.825	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.906	-0.954	38.250	0.026	0.026	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.030	-0.021	32.744	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.005	0.002	31.620	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.027	-0.007	33.786	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	ASN	0	-0.080	-0.047	34.220	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.030	0.007	29.818	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.041	-0.007	25.100	0.000	0.000	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.016	-0.026	26.316	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.007	0.002	19.004	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.028	0.014	19.373	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	150	TRP	0	-0.012	-0.011	18.030	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.026	0.015	14.540	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.002	-0.020	14.439	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	153	TYR	0	-0.008	0.004	16.350	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	154	TRP	0	0.013	-0.009	13.736	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.024	0.011	12.536	0.004	0.004	0.000	0.000	0.000	0.000
151	A	156	TRP	0	-0.027	-0.005	13.538	0.005	0.005	0.000	0.000	0.000	0.000
152	A	157	PHE	0	-0.038	-0.016	14.714	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.026	0.011	9.733	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.011	-0.009	13.298	0.015	0.015	0.000	0.000	0.000	0.000
155	A	160	GLY	0	-0.013	0.009	14.917	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.839	0.919	16.227	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.007	0.007	17.891	0.004	0.004	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.025	-0.024	16.593	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	164	SER	0	0.014	-0.019	19.484	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.756	-0.867	15.484	0.122	0.122	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.038	0.021	18.671	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.066	-0.053	17.374	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.011	-0.011	18.212	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.022	0.000	20.719	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.018	0.030	23.139	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.056	-0.015	22.441	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.882	0.945	24.733	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.026	-0.006	26.581	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.747	-0.789	28.685	0.038	0.038	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.007	-0.004	27.516	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	TRP	0	0.010	0.007	25.976	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.734	-0.848	29.304	0.037	0.037	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.033	-0.021	28.313	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.054	-0.049	29.156	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.902	-0.950	31.479	0.035	0.035	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.040	0.003	27.822	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.811	-0.893	28.125	0.041	0.041	0.000	0.000	0.000	0.000
178	A	183	PHE	0	0.011	-0.009	26.484	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.030	-0.011	30.538	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.017	-0.007	33.466	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.041	-0.018	34.581	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.010	0.007	31.928	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.805	0.887	32.772	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.813	0.917	35.468	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.050	-0.017	36.507	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.005	0.008	36.240	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.030	-0.034	31.912	0.002	0.002	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.010	-0.012	30.313	0.002	0.002	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.028	-0.011	29.987	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.826	0.902	30.397	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	196	PHE	0	-0.046	-0.009	24.495	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.001	0.022	22.366	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.010	0.007	22.780	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	ILE	0	-0.018	-0.006	21.324	0.005	0.005	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.052	-0.020	16.214	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	201	ARG	1	0.919	0.963	16.294	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.021	0.012	13.042	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.040	-0.010	10.695	0.018	0.018	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.871	-0.916	10.833	0.056	0.056	0.000	0.000	0.000	0.000
200	A	205	THR	0	-0.020	-0.012	10.480	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	VAL	0	-0.040	-0.028	11.818	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.003	-0.001	12.374	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.031	0.032	11.467	0.010	0.010	0.000	0.000	0.000	0.000
204	A	209	LEU	0	0.000	0.018	9.211	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.004	-0.003	11.926	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.048	0.028	15.065	0.015	0.015	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.013	-0.013	17.014	0.006	0.006	0.000	0.000	0.000	0.000
208	A	213	ILE	0	-0.020	-0.012	12.834	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.018	-0.016	12.496	0.008	0.008	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.910	-0.936	13.516	0.127	0.127	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.832	0.913	16.244	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.059	-0.043	11.627	0.004	0.004	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.028	0.013	12.698	0.013	0.013	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.030	0.000	7.215	0.091	0.091	0.000	0.000	0.000	0.000
215	A	220	SER	0	0.026	-0.018	9.649	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	221	PRO	0	0.003	-0.017	10.381	0.046	0.046	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.886	-0.917	10.608	0.197	0.197	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.031	0.001	5.819	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.044	-0.029	6.872	-0.144	-0.144	0.000	0.000	0.000	0.000
220	A	225	VAL	0	0.016	0.014	6.754	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.013	0.008	6.671	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.005	-0.003	9.816	0.004	0.004	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.027	0.030	10.666	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.067	-0.047	11.601	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	230	HIS	0	0.050	0.015	14.156	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.787	-0.940	15.368	0.142	0.142	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.033	-0.025	15.882	0.019	0.019	0.000	0.000	0.000	0.000
228	A	233	ASN	0	-0.003	-0.014	16.381	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.045	0.037	12.196	0.017	0.017	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.048	0.016	13.692	0.041	0.041	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	0.008	16.101	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.012	0.001	11.166	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.028	0.014	13.338	0.006	0.006	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.044	0.037	14.300	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.904	0.945	16.442	-0.164	-0.164	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.032	0.001	14.453	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.017	0.002	15.224	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.011	-0.008	18.443	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.884	-0.941	20.519	0.058	0.058	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.035	0.001	20.281	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	246	ALA	0	0.001	0.002	18.607	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.898	-0.958	19.657	0.092	0.092	0.000	0.000	0.000	0.000
243	A	248	ASN	0	-0.140	-0.073	21.781	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.797	-0.877	24.700	0.056	0.056	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.006	0.008	24.103	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	THR	0	0.019	-0.005	25.992	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	VAL	0	-0.004	0.018	20.951	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.005	-0.006	24.303	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.018	0.019	23.068	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.020	-0.026	25.023	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	256	GLY	0	0.034	0.000	26.061	0.004	0.004	0.000	0.000	0.000	0.000
252	A	257	THR	0	-0.006	-0.011	28.309	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TRP	0	-0.012	-0.007	28.197	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	PHE	0	-0.022	-0.001	28.281	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.019	-0.024	25.272	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.015	0.026	26.770	0.005	0.005	0.000	0.000	0.000	0.000
257	A	262	MET	0	-0.008	-0.012	22.002	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.827	0.895	25.045	-0.043	-0.043	0.000	0.000	0.000	0.000
259	A	264	LEU	0	-0.016	-0.025	20.989	0.005	0.005	0.000	0.000	0.000	0.000
260	A	265	PRO	0	0.014	0.021	25.067	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.043	0.020	26.749	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.042	-0.019	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	268	PRO	0	0.017	-0.002	30.709	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.005	-0.001	30.975	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	ASP	-1	-0.838	-0.923	33.737	0.033	0.033	0.000	0.000	0.000	0.000
266	A	271	THR	0	0.013	-0.004	31.076	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ALA	0	-0.029	0.007	34.544	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	THR	0	-0.022	-0.004	37.304	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.049	-0.017	33.121	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	PRO	0	0.010	0.000	37.370	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.839	-0.931	36.939	0.034	0.034	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.040	-0.029	38.050	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.867	0.940	39.316	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.740	-0.842	34.743	0.041	0.041	0.000	0.000	0.000	0.000
275	A	280	CYS	0	-0.009	0.004	33.190	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	LEU	0	-0.063	-0.037	27.893	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.023	-0.011	28.501	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	ASN	0	-0.011	0.008	23.593	0.001	0.001	0.000	0.000	0.000	0.000
279	A	284	VAL	0	0.023	0.031	22.396	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.771	-0.887	19.691	0.108	0.108	0.000	0.000	0.000	0.000
281	A	286	VAL	0	0.018	-0.006	14.382	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	287	HIS	0	-0.028	-0.018	16.984	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	288	GLY	0	-0.017	-0.024	20.031	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.844	0.914	22.723	-0.083	-0.083	0.000	0.000	0.000	0.000
285	A	290	PRO	0	0.019	0.006	24.279	0.007	0.007	0.000	0.000	0.000	0.000
286	A	291	VAL	0	-0.014	-0.009	22.449	0.002	0.002	0.000	0.000	0.000	0.000
287	A	292	PRO	0	-0.001	0.010	25.925	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.015	-0.013	26.984	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.034	0.030	29.250	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.797	0.890	29.756	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.096	0.038	31.841	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.032	0.019	32.818	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.077	0.027	33.530	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	GLY	0	0.012	-0.002	32.409	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.807	0.894	33.344	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.791	-0.865	35.735	0.025	0.025	0.000	0.000	0.000	0.000
297	A	302	ILE	0	0.024	0.002	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.865	-0.918	35.059	0.024	0.024	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.035	-0.022	38.033	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	305	LEU	0	-0.034	-0.006	41.101	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.037	-0.025	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.890	-0.907	41.364	0.010	0.010	0.000	0.000	0.000	0.000
303	A	308	ILE	0	0.008	-0.010	39.309	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.824	-0.923	33.521	0.019	0.019	0.000	0.000	0.000	0.000
305	A	310	THR	0	-0.038	-0.022	35.963	0.000	0.000	0.000	0.000	0.000	0.000
306	A	311	ARG	1	0.810	0.889	38.439	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.887	0.945	31.117	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	VAL	0	0.023	-0.004	34.491	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.763	-0.867	30.303	0.028	0.028	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.046	-0.010	31.630	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.900	0.927	27.131	-0.024	-0.024	0.000	0.000	0.000	0.000
312	A	317	PRO	0	-0.001	0.004	32.950	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	ASP	-1	-0.780	-0.871	36.156	0.008	0.008	0.000	0.000	0.000	0.000
314	A	319	GLN	0	-0.034	-0.031	33.435	0.001	0.001	0.000	0.000	0.000	0.000
315	A	320	PRO	0	0.036	0.024	36.844	0.001	0.001	0.000	0.000	0.000	0.000
316	A	321	ALA	0	0.011	0.017	39.651	0.000	0.000	0.000	0.000	0.000	0.000
317	A	322	LEU	0	-0.023	-0.022	37.167	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	LEU	0	-0.022	-0.015	38.106	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ALA	0	-0.019	-0.022	40.780	0.000	0.000	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.018	0.001	43.820	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	VAL	0	0.001	-0.006	41.377	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PRO	0	-0.005	0.001	44.759	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.796	-0.914	47.752	0.007	0.007	0.000	0.000	0.000	0.000
324	A	329	VAL	0	-0.015	0.000	45.591	0.000	0.000	0.000	0.000	0.000	0.000
325	A	330	LEU	0	-0.020	-0.006	45.437	0.000	0.000	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.846	0.925	48.577	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	332	HIS	0	-0.070	-0.020	51.912	0.000	0.000	0.000	0.000	0.000	0.000
328	A	333	GLY	0	-0.055	-0.022	51.232	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.826	0.905	49.396	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	335	MET	0	-0.035	0.015	47.099	0.001	0.001	0.000	0.000	0.000	0.000
331	A	336	ILE	0	-0.016	-0.014	43.105	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	337	LEU	0	0.064	0.040	45.655	0.001	0.001	0.000	0.000	0.000	0.000
333	A	338	PRO	0	0.007	0.022	42.662	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	THR	0	-0.006	-0.015	40.953	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.061	-0.051	41.413	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	MET	0	-0.053	-0.027	37.696	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	ARG	1	0.936	0.970	40.749	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	343	GLY	0	-0.031	-0.019	41.608	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	PHE	0	-0.022	-0.012	36.166	0.002	0.002	0.000	0.000	0.000	0.000
340	A	345	GLY	0	0.021	-0.001	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	346	PRO	0	-0.006	-0.004	36.573	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	347	TYR	0	0.002	-0.030	39.388	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	348	PRO	0	0.027	0.043	40.818	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	349	HIS	0	0.001	-0.030	42.613	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.027	0.028	45.230	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	351	ARG	1	0.892	0.951	46.832	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	352	PHE	0	0.049	0.033	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.026	-0.019	48.031	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	354	TRP	0	0.013	0.001	45.701	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	ILE	0	0.047	0.029	50.626	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	ASN	0	-0.021	-0.007	51.961	0.000	0.000	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.934	0.967	49.918	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	358	PRO	0	0.043	0.054	48.039	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	359	GLU	-1	-0.921	-0.974	50.725	0.008	0.008	0.000	0.000	0.000	0.000
355	A	360	ASP	-1	-0.823	-0.908	48.037	0.008	0.008	0.000	0.000	0.000	0.000
356	A	361	TRP	0	0.010	-0.021	44.311	0.001	0.001	0.000	0.000	0.000	0.000
357	A	362	PHE	0	0.024	0.012	41.573	0.001	0.001	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.724	-0.848	43.747	0.010	0.010	0.000	0.000	0.000	0.000
359	A	364	ARG	1	0.775	0.899	45.345	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.738	0.856	38.463	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	366	ALA	0	0.029	0.016	40.246	0.002	0.002	0.000	0.000	0.000	0.000
362	A	367	ALA	0	0.046	0.014	41.212	0.001	0.001	0.000	0.000	0.000	0.000
363	A	368	ALA	0	-0.041	-0.016	40.056	0.001	0.001	0.000	0.000	0.000	0.000
364	A	369	CYS	0	-0.078	-0.035	37.162	0.002	0.002	0.000	0.000	0.000	0.000
365	A	370	LEU	0	0.034	0.020	37.859	0.002	0.002	0.000	0.000	0.000	0.000
366	A	371	TYR	0	-0.035	-0.048	40.001	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.023	0.005	35.558	0.001	0.001	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.020	0.007	36.131	0.003	0.003	0.000	0.000	0.000	0.000
369	A	374	LEU	0	0.029	0.021	37.191	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.003	0.005	37.141	0.000	0.000	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.011	-0.011	33.428	0.002	0.002	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.824	-0.888	34.966	0.031	0.031	0.000	0.000	0.000	0.000
373	A	378	THR	0	-0.012	0.005	37.231	0.000	0.000	0.000	0.000	0.000	0.000
374	A	379	ALA	0	-0.030	-0.020	33.996	0.000	0.000	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.015	-0.012	30.615	0.002	0.002	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.778	-0.877	33.894	0.032	0.032	0.000	0.000	0.000	0.000
377	A	382	LEU	0	-0.098	-0.041	36.341	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	383	ILE	0	-0.058	-0.016	30.036	0.000	0.000	0.000	0.000	0.000	0.000
379	A	384	GLY	0	0.004	0.008	33.137	0.002	0.002	0.000	0.000	0.000	0.000
380	A	385	SER	0	-0.022	-0.011	31.180	0.003	0.003	0.000	0.000	0.000	0.000
381	A	386	THR	0	-0.018	-0.018	31.548	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	387	GLY	0	0.045	0.021	30.722	0.003	0.003	0.000	0.000	0.000	0.000
383	A	388	ARG	1	0.859	0.924	25.771	-0.052	-0.052	0.000	0.000	0.000	0.000
384	A	389	ILE	0	0.032	0.020	27.694	0.004	0.004	0.000	0.000	0.000	0.000
385	A	390	LEU	0	0.002	0.014	20.626	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	391	VAL	0	-0.010	0.003	25.010	0.004	0.004	0.000	0.000	0.000	0.000
387	A	392	GLU	-1	-0.884	-0.947	19.832	0.143	0.143	0.000	0.000	0.000	0.000
388	A	393	GLY	0	0.006	0.012	22.598	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	394	ARG	1	0.894	0.922	24.165	-0.036	-0.036	0.000	0.000	0.000	0.000
390	A	395	PHE	0	-0.029	-0.023	26.655	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.054	0.031	25.695	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	397	GLU	-1	-0.846	-0.906	25.795	0.036	0.036	0.000	0.000	0.000	0.000
393	A	398	ALA	0	-0.042	-0.019	29.226	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	399	ASP	-1	-0.853	-0.939	32.499	0.020	0.020	0.000	0.000	0.000	0.000
395	A	400	VAL	0	0.012	-0.009	34.264	0.000	0.000	0.000	0.000	0.000	0.000
396	A	401	PHE	0	-0.051	-0.014	30.479	0.000	0.000	0.000	0.000	0.000	0.000
397	A	402	VAL	0	0.043	0.018	29.892	0.001	0.001	0.000	0.000	0.000	0.000
398	A	403	ARG	1	0.907	0.946	32.888	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	404	ALA	0	0.013	0.017	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.007	-0.006	31.721	0.000	0.000	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.009	-0.006	34.185	0.000	0.000	0.000	0.000	0.000	0.000
402	A	407	SER	0	-0.060	-0.044	35.673	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.036	-0.010	38.281	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	409	ARG	1	0.732	0.842	34.595	-0.033	-0.033	0.000	0.000	0.000	0.000
405	A	410	PRO	0	0.047	0.041	36.543	0.001	0.001	0.000	0.000	0.000	0.000
406	A	411	ASP	-1	-0.923	-0.971	37.747	0.020	0.020	0.000	0.000	0.000	0.000
407	A	412	CYS	0	-0.133	-0.039	32.449	0.003	0.003	0.000	0.000	0.000	0.000
408	A	413	ALA	0	0.000	0.005	30.191	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	414	VAL	0	0.019	0.006	29.653	0.005	0.005	0.000	0.000	0.000	0.000
410	A	415	TYR	0	0.013	-0.010	25.276	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	416	THR	0	0.059	0.024	25.026	0.001	0.001	0.000	0.000	0.000	0.000
412	A	417	ALA	0	-0.002	-0.004	20.039	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	418	ASN	0	-0.043	0.009	21.322	-0.010	-0.010	0.000	0.000	0.000	0.000
414	A	419	ALA	0	0.001	0.003	18.177	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	420	HIS	0	-0.008	-0.009	15.849	0.017	0.017	0.000	0.000	0.000	0.000
416	A	421	ASN	0	0.025	0.026	13.801	0.043	0.043	0.000	0.000	0.000	0.000
417	A	422	ASP	-1	-0.740	-0.852	11.350	0.122	0.122	0.000	0.000	0.000	0.000
418	A	423	VAL	0	0.014	-0.006	12.492	0.059	0.059	0.000	0.000	0.000	0.000
419	A	424	SER	0	-0.026	-0.035	9.414	-0.026	-0.026	0.000	0.000	0.000	0.000
420	A	425	PHE	0	0.003	0.009	8.371	0.166	0.166	0.000	0.000	0.000	0.000
421	A	426	GLY	0	0.019	0.006	8.478	0.226	0.226	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.018	0.002	6.971	-0.026	-0.026	0.000	0.000	0.000	0.000
423	A	428	LEU	0	0.054	0.037	3.908	-0.594	-0.207	0.002	-0.083	-0.306	0.000
424	A	429	ARG	1	0.752	0.886	5.995	-0.624	-0.624	0.000	0.000	0.000	0.000
425	A	430	LEU	0	-0.075	-0.038	7.901	-0.157	-0.157	0.000	0.000	0.000	0.000
426	A	431	ILE	0	-0.042	-0.015	2.681	-0.815	-0.297	0.689	-0.211	-0.996	-0.001
427	A	432	ASP	-1	-0.816	-0.913	6.129	-0.027	-0.027	0.000	0.000	0.000	0.000
428	A	433	PRO	0	-0.018	-0.011	7.573	0.091	0.091	0.000	0.000	0.000	0.000
429	A	434	GLY	0	-0.030	0.000	10.851	0.001	0.001	0.000	0.000	0.000	0.000
430	A	435	LEU	0	-0.005	0.019	6.401	0.026	0.026	0.000	0.000	0.000	0.000
431	A	436	ARG	1	0.890	0.923	10.394	-0.080	-0.080	0.000	0.000	0.000	0.000
432	A	437	PRO	0	-0.020	0.005	11.971	0.042	0.042	0.000	0.000	0.000	0.000
433	A	438	GLN	0	-0.002	-0.005	12.462	-0.105	-0.105	0.000	0.000	0.000	0.000
434	A	439	GLY	0	-0.021	-0.017	15.166	0.003	0.003	0.000	0.000	0.000	0.000
435	A	440	GLU	-1	-0.928	-0.973	18.492	0.029	0.029	0.000	0.000	0.000	0.000
436	A	441	LEU	0	-0.012	-0.014	21.084	0.000	0.000	0.000	0.000	0.000	0.000
437	A	442	VAL	0	0.021	0.018	23.491	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	443	ARG	1	0.876	0.928	26.980	-0.023	-0.023	0.000	0.000	0.000	0.000
439	A	444	ILE	0	-0.036	-0.015	29.334	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	445	GLU	-1	-0.900	-0.945	32.157	0.015	0.015	0.000	0.000	0.000	0.000
441	A	446	PRO	0	0.016	0.000	35.832	0.001	0.001	0.000	0.000	0.000	0.000
442	A	447	LEU	0	-0.026	-0.007	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	448	ASP	-1	-0.815	-0.912	40.563	0.008	0.008	0.000	0.000	0.000	0.000
444	A	449	THR	0	-0.027	-0.010	43.141	0.000	0.000	0.000	0.000	0.000	0.000
445	A	450	GLY	0	-0.056	-0.028	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	451	SER	0	-0.057	-0.029	45.159	0.000	0.000	0.000	0.000	0.000	0.000
447	A	452	TRP	0	-0.030	-0.043	47.053	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	453	ALA	0	-0.004	0.013	47.523	0.001	0.001	0.000	0.000	0.000	0.000
449	A	454	ASP	-1	-0.762	-0.887	46.964	0.012	0.012	0.000	0.000	0.000	0.000
450	A	455	LEU	0	0.008	0.016	41.168	0.000	0.000	0.000	0.000	0.000	0.000
451	A	456	ASP	-1	-0.792	-0.874	45.513	0.018	0.018	0.000	0.000	0.000	0.000
452	A	457	THR	0	-0.060	-0.047	47.302	0.000	0.000	0.000	0.000	0.000	0.000
453	A	458	TYR	0	-0.072	-0.054	44.672	0.000	0.000	0.000	0.000	0.000	0.000
454	A	459	ARG	1	0.920	0.960	41.701	-0.022	-0.022	0.000	0.000	0.000	0.000
455	A	460	ASN	0	-0.053	-0.032	46.483	0.001	0.001	0.000	0.000	0.000	0.000
456	A	461	ARG	1	0.907	0.956	49.670	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	462	TRP	0	0.024	-0.015	42.422	0.000	0.000	0.000	0.000	0.000	0.000
458	A	463	GLN	0	-0.035	-0.034	45.039	0.001	0.001	0.000	0.000	0.000	0.000
459	A	464	ALA	0	-0.043	-0.020	48.159	0.000	0.000	0.000	0.000	0.000	0.000
460	A	465	GLU	-1	-0.952	-0.992	50.947	0.013	0.013	0.000	0.000	0.000	0.000
461	A	466	VAL	0	-0.095	-0.037	46.175	0.000	0.000	0.000	0.000	0.000	0.000
462	A	467	GLU	-1	-1.023	-0.992	49.477	0.016	0.016	0.000	0.000	0.000	0.000

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