FMO DATABASE

FMODB ID: KGG13

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	OptAll
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	-8527367.555234
FMO2-HF: Nuclear repulsion	8350644.485704
FMO2-HF: Total energy	-176723.06953
FMO2-MP2: Total energy	-177243.268842

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.
-31.045	-17.449	11.178	-10.583	-14.193	-0.056

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 : -0.045 / q_NPA : -0.024

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	-0.006	0.013	3.876	-0.394	1.182	-0.016	-0.757	-0.802	0.001
4	A	9	ILE	0	-0.024	-0.007	6.365	-0.079	-0.079	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.766	-0.862	9.946	0.096	0.096	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.002	-0.002	12.500	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.122	0.060	15.958	0.012	0.012	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.738	0.850	18.501	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.008	-0.006	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.026	-0.008	19.090	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.008	0.008	16.682	0.013	0.013	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.811	0.865	12.712	0.000	0.000	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.007	0.006	9.200	0.037	0.037	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.018	0.001	8.275	0.105	0.105	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.020	0.027	3.351	-0.387	-0.030	0.013	-0.114	-0.257	0.000
16	A	21	TRP	0	0.011	-0.022	2.620	0.031	2.434	0.679	-1.180	-1.902	0.010
17	A	22	ASP	-1	-0.797	-0.897	2.022	-20.576	-19.738	6.871	-4.138	-3.571	-0.054
18	A	23	LEU	0	-0.016	-0.028	2.620	0.842	1.627	0.301	-0.256	-0.830	-0.001
19	A	24	ASP	-1	-0.919	-0.942	5.007	-0.124	-0.044	-0.001	-0.002	-0.076	0.000
20	A	25	GLY	0	-0.009	0.000	5.944	0.317	0.317	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.825	0.909	6.835	0.590	0.590	0.000	0.000	0.000	0.000
22	A	27	MET	0	-0.049	-0.014	6.165	-0.550	-0.550	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.042	-0.025	5.067	0.179	0.179	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.784	-0.861	8.139	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.813	0.867	9.137	0.044	0.044	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.024	-0.001	11.829	0.121	0.121	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.021	-0.030	14.186	0.009	0.009	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.840	0.902	16.987	0.014	0.014	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.016	0.007	20.012	0.005	0.005	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.026	-0.011	20.373	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.030	-0.011	22.901	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.006	-0.003	26.013	0.003	0.003	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.030	0.003	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.785	-0.902	29.890	0.015	0.015	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.126	-0.072	33.032	0.001	0.001	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.822	-0.910	35.232	0.021	0.021	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.058	-0.014	37.535	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.097	-0.052	33.815	0.000	0.000	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.862	0.905	30.195	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.825	0.908	28.649	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.012	0.000	22.953	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.768	-0.891	24.501	0.025	0.025	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.008	-0.002	21.383	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.007	-0.015	21.342	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.797	-0.866	22.712	0.014	0.014	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.039	-0.037	17.592	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.055	0.016	17.431	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.844	0.921	17.445	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	54	TRP	0	0.011	0.008	15.202	0.006	0.006	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.027	0.009	12.468	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.021	0.020	13.162	0.008	0.008	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.820	-0.873	14.552	0.070	0.070	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.076	-0.029	11.351	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.015	0.003	8.180	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.011	-0.036	10.661	0.099	0.099	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.762	0.896	12.030	0.065	0.065	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.042	-0.062	7.040	-0.179	-0.179	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.021	0.026	8.331	0.332	0.332	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.950	-0.964	10.669	0.182	0.182	0.000	0.000	0.000	0.000
60	A	65	HIS	0	-0.010	-0.006	5.634	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	66	PRO	0	-0.003	-0.002	5.579	0.419	0.419	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.020	-0.011	2.713	-1.807	0.105	0.842	-1.101	-1.653	0.009
63	A	68	THR	0	0.026	0.014	3.217	-3.824	-2.614	0.105	-0.408	-0.908	-0.001
64	A	69	THR	0	-0.032	-0.017	2.479	-2.295	-0.954	0.676	-0.671	-1.346	-0.001
65	A	70	ILE	0	0.003	0.005	2.548	-2.690	-0.893	1.473	-1.659	-1.611	-0.018
66	A	71	VAL	0	0.012	0.010	4.479	0.032	0.141	-0.001	-0.006	-0.103	0.000
67	A	72	PRO	0	-0.009	0.001	6.997	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	73	VAL	0	0.003	0.002	9.907	0.042	0.042	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.004	0.006	12.499	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	75	HIS	1	0.821	0.930	16.210	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.049	0.012	19.743	0.002	0.002	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.006	-0.006	22.267	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.040	0.018	22.981	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.059	-0.013	23.014	0.006	0.006	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.005	0.006	22.887	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.051	0.022	24.792	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.030	-0.007	22.306	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.045	0.029	26.837	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.833	-0.915	29.687	0.045	0.045	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.012	0.003	26.464	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.808	0.893	24.936	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.027	-0.013	23.623	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.007	0.004	25.896	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	PHE	0	0.019	-0.008	28.563	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.008	0.000	26.657	0.003	0.003	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.006	0.011	23.547	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.055	0.031	26.797	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.777	-0.863	27.281	0.019	0.019	0.000	0.000	0.000	0.000
89	A	94	TYR	0	0.009	-0.002	24.327	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.875	-0.920	28.716	0.012	0.012	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.052	-0.013	31.664	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.029	-0.027	33.644	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.010	-0.004	34.148	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.012	-0.007	38.367	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.904	-0.949	42.199	0.013	0.013	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.011	0.003	44.231	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.030	0.029	40.011	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	MET	0	0.003	-0.001	36.515	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.017	-0.016	41.011	0.001	0.001	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.903	-0.951	43.371	0.019	0.019	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.056	-0.038	34.775	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.879	0.914	37.292	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.104	-0.048	41.273	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	GLN	0	0.041	0.011	39.053	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.795	0.870	34.992	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.736	-0.854	36.967	0.029	0.029	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.008	-0.023	38.521	0.000	0.000	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.059	0.031	34.245	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.031	-0.013	35.983	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.683	0.816	35.620	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	116	THR	0	0.074	0.019	32.907	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.002	0.012	31.455	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.029	-0.041	31.129	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.029	0.015	31.621	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.019	0.002	34.096	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.062	-0.032	30.997	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	PRO	0	-0.012	-0.007	34.502	0.000	0.000	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.840	-0.905	33.924	0.018	0.018	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.080	0.042	31.481	0.001	0.001	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.032	-0.019	28.673	0.003	0.003	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.026	0.006	29.489	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.040	0.011	25.133	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.040	0.021	29.649	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.005	-0.006	32.917	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.056	-0.044	27.757	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.004	0.003	29.563	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	TRP	0	0.002	0.001	33.366	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	TRP	0	0.039	0.018	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.024	0.003	31.116	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.760	-0.847	35.568	0.033	0.033	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.041	-0.023	37.758	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.019	-0.007	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.069	-0.042	33.902	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.042	0.031	37.004	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.873	-0.942	38.123	0.028	0.028	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.025	-0.010	33.112	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	MET	0	0.005	-0.004	31.962	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.036	-0.008	34.055	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	ASN	0	-0.074	-0.043	34.497	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.036	-0.001	29.979	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.023	-0.011	25.435	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.011	-0.008	26.652	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.010	0.003	19.339	0.004	0.004	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.015	0.007	19.954	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	150	TRP	0	-0.027	-0.021	18.263	0.005	0.005	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.014	0.009	14.855	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.043	0.017	14.815	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	153	TYR	0	-0.017	-0.006	16.521	0.006	0.006	0.000	0.000	0.000	0.000
149	A	154	TRP	0	0.011	-0.013	14.011	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.051	0.032	12.780	0.008	0.008	0.000	0.000	0.000	0.000
151	A	156	TRP	0	-0.016	-0.009	13.808	0.013	0.013	0.000	0.000	0.000	0.000
152	A	157	PHE	0	-0.041	-0.019	14.918	0.006	0.006	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.026	0.017	9.859	0.003	0.003	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.027	-0.031	13.343	0.027	0.027	0.000	0.000	0.000	0.000
155	A	160	GLY	0	-0.008	0.007	15.202	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.834	0.919	16.610	-0.136	-0.136	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.015	0.005	18.365	0.004	0.004	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.040	-0.025	16.521	0.001	0.001	0.000	0.000	0.000	0.000
159	A	164	SER	0	0.017	-0.020	19.797	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.749	-0.868	15.665	0.121	0.121	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.038	0.021	19.045	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.064	-0.044	17.183	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.048	-0.041	18.317	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.027	0.002	20.703	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.025	0.027	23.351	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.044	-0.004	22.461	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.853	0.927	24.662	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.034	-0.008	26.788	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.754	-0.795	28.792	0.029	0.029	0.000	0.000	0.000	0.000
170	A	175	LEU	0	0.000	0.006	27.939	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	TRP	0	0.019	0.018	25.950	0.002	0.002	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.723	-0.865	29.493	0.034	0.034	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.032	-0.024	28.485	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.049	-0.027	29.490	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.833	-0.895	32.213	0.036	0.036	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.035	-0.005	28.102	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.830	-0.908	27.796	0.050	0.050	0.000	0.000	0.000	0.000
178	A	183	PHE	0	0.013	-0.015	26.817	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.035	-0.019	30.565	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.010	-0.020	33.451	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.027	0.003	34.694	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.005	0.001	31.906	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.805	0.893	33.126	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.764	0.888	35.838	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.025	-0.009	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.001	0.001	36.305	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.016	-0.034	31.999	0.002	0.002	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.002	-0.007	30.361	0.002	0.002	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.031	-0.012	30.129	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.786	0.873	30.900	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	196	PHE	0	-0.048	-0.015	24.835	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.019	0.021	22.675	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	PRO	0	-0.022	-0.008	22.748	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	ILE	0	-0.009	0.004	21.626	0.006	0.006	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.062	-0.020	16.337	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ARG	1	0.876	0.947	16.531	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.016	0.004	13.135	0.009	0.009	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.031	0.003	10.716	0.019	0.019	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.854	-0.908	11.214	0.128	0.128	0.000	0.000	0.000	0.000
200	A	205	THR	0	-0.034	-0.018	10.588	0.011	0.011	0.000	0.000	0.000	0.000
201	A	206	VAL	0	-0.030	-0.019	12.169	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.000	-0.007	12.889	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.046	0.035	11.628	0.021	0.021	0.000	0.000	0.000	0.000
204	A	209	LEU	0	0.010	0.035	9.218	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.004	0.001	11.908	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.027	0.001	15.475	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.006	-0.002	17.145	0.005	0.005	0.000	0.000	0.000	0.000
208	A	213	ILE	0	-0.023	-0.010	12.954	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.009	0.014	12.709	0.008	0.008	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.900	-0.944	13.735	0.179	0.179	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.755	0.860	16.290	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.066	-0.055	12.002	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.030	0.020	12.769	0.021	0.021	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.024	0.001	7.179	0.101	0.101	0.000	0.000	0.000	0.000
215	A	220	SER	0	0.026	-0.020	9.945	-0.140	-0.140	0.000	0.000	0.000	0.000
216	A	221	PRO	0	0.006	-0.017	10.271	0.073	0.073	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.892	-0.919	10.665	0.363	0.363	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.035	0.007	5.703	0.003	0.003	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.053	-0.040	7.150	-0.214	-0.214	0.000	0.000	0.000	0.000
220	A	225	VAL	0	0.002	0.007	7.020	0.020	0.020	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.014	0.001	6.836	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.004	-0.004	9.828	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.030	0.031	10.757	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.065	-0.045	11.662	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	230	HIS	0	0.065	0.021	14.319	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.789	-0.927	15.889	0.068	0.068	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.020	-0.018	16.275	0.011	0.011	0.000	0.000	0.000	0.000
228	A	233	ASN	0	-0.009	-0.015	16.592	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.050	0.041	12.428	0.021	0.021	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.033	0.019	13.821	0.026	0.026	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.010	-0.007	16.513	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.001	0.006	11.606	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.008	0.010	13.580	0.019	0.019	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.041	0.017	14.466	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.740	0.855	16.421	-0.113	-0.113	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.033	0.008	14.620	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PHE	0	0.006	0.015	15.479	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.029	-0.012	18.563	0.005	0.005	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.868	-0.939	20.543	0.022	0.022	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.031	0.006	20.592	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	246	ALA	0	-0.018	-0.009	18.784	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.827	-0.912	19.447	0.100	0.100	0.000	0.000	0.000	0.000
243	A	248	ASN	0	-0.084	-0.050	21.571	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.775	-0.871	25.038	0.038	0.038	0.000	0.000	0.000	0.000
245	A	250	ALA	0	0.008	0.014	24.664	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	THR	0	-0.009	-0.019	26.392	0.004	0.004	0.000	0.000	0.000	0.000
247	A	252	VAL	0	0.003	0.023	21.193	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	LEU	0	0.005	-0.009	24.544	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.010	0.024	23.256	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.034	-0.042	25.126	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	GLY	0	0.042	0.006	26.094	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	THR	0	-0.008	-0.016	28.313	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	TRP	0	-0.029	-0.010	28.667	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	PHE	0	-0.007	0.000	28.798	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.016	-0.025	25.662	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.024	0.030	26.835	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	MET	0	-0.017	-0.020	22.493	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.852	0.918	25.386	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	264	LEU	0	-0.024	-0.025	21.092	0.006	0.006	0.000	0.000	0.000	0.000
260	A	265	PRO	0	0.017	0.021	25.183	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.015	0.013	26.789	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.039	-0.016	28.334	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	268	PRO	0	0.007	-0.009	30.604	0.002	0.002	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.015	-0.009	31.022	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	ASP	-1	-0.817	-0.904	33.793	0.028	0.028	0.000	0.000	0.000	0.000
266	A	271	THR	0	0.006	-0.003	31.352	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ALA	0	-0.019	0.004	34.796	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	THR	0	-0.046	-0.030	37.636	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.019	0.011	33.415	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	PRO	0	0.009	-0.001	37.549	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.797	-0.907	37.098	0.023	0.023	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.045	-0.033	38.322	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.889	0.942	39.292	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.720	-0.822	35.103	0.021	0.021	0.000	0.000	0.000	0.000
275	A	280	CYS	0	-0.031	-0.011	33.384	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	LEU	0	-0.052	-0.034	27.933	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.025	-0.006	28.627	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	ASN	0	0.008	0.016	23.719	0.001	0.001	0.000	0.000	0.000	0.000
279	A	284	VAL	0	0.022	0.012	22.584	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.741	-0.878	19.614	0.101	0.101	0.000	0.000	0.000	0.000
281	A	286	VAL	0	0.040	-0.002	14.351	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	287	HIS	0	-0.007	-0.002	17.043	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	288	GLY	0	0.004	-0.001	19.952	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.835	0.917	22.587	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	290	PRO	0	0.030	0.009	24.250	0.004	0.004	0.000	0.000	0.000	0.000
286	A	291	VAL	0	-0.010	0.005	22.462	0.002	0.002	0.000	0.000	0.000	0.000
287	A	292	PRO	0	-0.005	0.007	25.938	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.014	-0.013	27.002	0.003	0.003	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.027	0.025	29.294	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.807	0.885	30.037	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.085	0.039	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.026	0.015	32.996	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.071	0.021	34.021	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	GLY	0	0.006	0.016	32.739	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.832	0.898	33.673	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.793	-0.854	36.278	0.006	0.006	0.000	0.000	0.000	0.000
297	A	302	ILE	0	0.024	0.000	34.759	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.866	-0.917	34.965	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.038	-0.037	38.063	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	305	LEU	0	-0.041	-0.007	41.223	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.035	-0.015	37.541	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.886	-0.914	41.590	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	ILE	0	-0.004	-0.008	39.603	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.805	-0.905	33.842	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	310	THR	0	-0.044	-0.029	36.293	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	311	ARG	1	0.808	0.889	38.727	0.009	0.009	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.876	0.936	31.263	0.016	0.016	0.000	0.000	0.000	0.000
308	A	313	VAL	0	0.040	0.012	34.392	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.748	-0.857	30.566	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.042	-0.012	31.565	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.881	0.924	27.130	0.028	0.028	0.000	0.000	0.000	0.000
312	A	317	PRO	0	-0.004	-0.011	32.958	0.001	0.001	0.000	0.000	0.000	0.000
313	A	318	ASP	-1	-0.781	-0.871	36.228	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	319	GLN	0	-0.034	-0.018	33.407	0.003	0.003	0.000	0.000	0.000	0.000
315	A	320	PRO	0	0.015	0.005	36.704	0.002	0.002	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.003	0.006	39.531	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	LEU	0	-0.019	-0.022	37.551	0.001	0.001	0.000	0.000	0.000	0.000
318	A	323	LEU	0	-0.002	-0.003	38.606	0.002	0.002	0.000	0.000	0.000	0.000
319	A	324	ALA	0	-0.008	-0.014	40.858	0.001	0.001	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.018	0.006	43.741	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	VAL	0	0.006	-0.005	41.383	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	PRO	0	0.000	0.004	44.690	0.001	0.001	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.814	-0.904	47.944	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	329	VAL	0	-0.001	0.000	45.481	0.001	0.001	0.000	0.000	0.000	0.000
325	A	330	LEU	0	0.021	0.017	44.928	0.001	0.001	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.840	0.930	48.745	0.006	0.006	0.000	0.000	0.000	0.000
327	A	332	HIS	0	-0.070	-0.043	52.475	0.001	0.001	0.000	0.000	0.000	0.000
328	A	333	GLY	0	-0.015	0.001	50.970	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.776	0.878	49.260	0.006	0.006	0.000	0.000	0.000	0.000
330	A	335	MET	0	-0.009	0.019	47.094	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	ILE	0	-0.008	-0.007	43.333	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	LEU	0	0.059	0.042	45.985	0.001	0.001	0.000	0.000	0.000	0.000
333	A	338	PRO	0	0.046	0.023	43.102	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	THR	0	-0.032	-0.037	41.210	0.000	0.000	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.071	-0.039	41.736	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	MET	0	-0.052	-0.034	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	ARG	1	0.886	0.953	40.801	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	343	GLY	0	-0.011	-0.001	41.569	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	PHE	0	-0.043	-0.022	36.523	0.001	0.001	0.000	0.000	0.000	0.000
340	A	345	GLY	0	0.030	-0.002	36.578	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	346	PRO	0	-0.037	-0.019	36.563	0.000	0.000	0.000	0.000	0.000	0.000
342	A	347	TYR	0	0.013	-0.015	39.460	0.000	0.000	0.000	0.000	0.000	0.000
343	A	348	PRO	0	0.014	0.035	40.680	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	349	HIS	0	0.040	-0.013	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.023	0.028	45.510	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	351	ARG	1	0.854	0.916	47.031	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	352	PHE	0	0.030	0.027	46.353	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.001	-0.002	48.434	0.000	0.000	0.000	0.000	0.000	0.000
349	A	354	TRP	0	0.019	0.004	45.686	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	ILE	0	0.038	0.027	50.693	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	ASN	0	-0.020	-0.022	51.674	0.000	0.000	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.939	0.975	49.718	0.003	0.003	0.000	0.000	0.000	0.000
353	A	358	PRO	0	0.023	0.045	48.104	0.000	0.000	0.000	0.000	0.000	0.000
354	A	359	GLU	-1	-0.895	-0.955	50.583	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	360	ASP	-1	-0.782	-0.883	47.945	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	361	TRP	0	-0.010	-0.025	44.093	0.000	0.000	0.000	0.000	0.000	0.000
357	A	362	PHE	0	-0.037	-0.022	41.794	0.000	0.000	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.732	-0.848	43.730	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	364	ARG	1	0.756	0.883	45.162	0.007	0.007	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.772	0.869	38.554	0.015	0.015	0.000	0.000	0.000	0.000
361	A	366	ALA	0	0.051	0.030	40.301	0.001	0.001	0.000	0.000	0.000	0.000
362	A	367	ALA	0	0.044	0.010	41.364	0.001	0.001	0.000	0.000	0.000	0.000
363	A	368	ALA	0	-0.023	-0.007	40.204	0.001	0.001	0.000	0.000	0.000	0.000
364	A	369	CYS	0	-0.075	-0.031	37.388	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	LEU	0	0.029	0.012	38.133	0.002	0.002	0.000	0.000	0.000	0.000
366	A	371	TYR	0	-0.029	-0.034	40.267	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.024	0.006	35.762	0.001	0.001	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.003	-0.004	36.174	0.002	0.002	0.000	0.000	0.000	0.000
369	A	374	LEU	0	0.032	0.027	37.228	0.002	0.002	0.000	0.000	0.000	0.000
370	A	375	VAL	0	-0.008	-0.002	37.311	0.001	0.001	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.018	-0.015	33.713	0.002	0.002	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.796	-0.882	35.263	0.013	0.013	0.000	0.000	0.000	0.000
373	A	378	THR	0	-0.028	-0.002	37.503	0.001	0.001	0.000	0.000	0.000	0.000
374	A	379	ALA	0	-0.018	-0.022	33.882	0.001	0.001	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.019	-0.001	30.997	0.003	0.003	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.753	-0.852	34.168	0.018	0.018	0.000	0.000	0.000	0.000
377	A	382	LEU	0	-0.079	-0.034	36.192	0.000	0.000	0.000	0.000	0.000	0.000
378	A	383	ILE	0	-0.061	-0.014	30.029	0.001	0.001	0.000	0.000	0.000	0.000
379	A	384	GLY	0	0.000	0.001	33.187	0.002	0.002	0.000	0.000	0.000	0.000
380	A	385	SER	0	-0.041	-0.023	31.423	0.003	0.003	0.000	0.000	0.000	0.000
381	A	386	THR	0	-0.019	-0.024	31.974	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	387	GLY	0	0.027	0.022	30.953	0.003	0.003	0.000	0.000	0.000	0.000
383	A	388	ARG	1	0.854	0.908	25.787	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	389	ILE	0	0.016	0.003	27.742	0.004	0.004	0.000	0.000	0.000	0.000
385	A	390	LEU	0	-0.014	0.019	20.489	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	391	VAL	0	-0.014	-0.007	25.104	0.003	0.003	0.000	0.000	0.000	0.000
387	A	392	GLU	-1	-0.868	-0.948	19.919	0.063	0.063	0.000	0.000	0.000	0.000
388	A	393	GLY	0	0.016	0.022	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	394	ARG	1	0.890	0.923	24.277	0.006	0.006	0.000	0.000	0.000	0.000
390	A	395	PHE	0	-0.003	-0.012	26.843	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.036	0.025	25.742	0.000	0.000	0.000	0.000	0.000	0.000
392	A	397	GLU	-1	-0.835	-0.912	25.951	-0.021	-0.021	0.000	0.000	0.000	0.000
393	A	398	ALA	0	-0.039	-0.018	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	399	ASP	-1	-0.822	-0.918	32.840	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	400	VAL	0	0.021	0.000	34.297	0.002	0.002	0.000	0.000	0.000	0.000
396	A	401	PHE	0	-0.039	-0.006	30.582	0.001	0.001	0.000	0.000	0.000	0.000
397	A	402	VAL	0	0.032	0.012	29.723	0.002	0.002	0.000	0.000	0.000	0.000
398	A	403	ARG	1	0.851	0.912	32.871	0.011	0.011	0.000	0.000	0.000	0.000
399	A	404	ALA	0	0.007	0.019	35.679	0.000	0.000	0.000	0.000	0.000	0.000
400	A	405	LEU	0	0.018	0.009	31.772	0.001	0.001	0.000	0.000	0.000	0.000
401	A	406	ALA	0	0.001	-0.008	33.948	0.001	0.001	0.000	0.000	0.000	0.000
402	A	407	SER	0	-0.056	-0.041	35.592	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.050	-0.020	38.436	0.000	0.000	0.000	0.000	0.000	0.000
404	A	409	ARG	1	0.755	0.839	34.941	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	410	PRO	0	0.034	0.035	36.689	0.000	0.000	0.000	0.000	0.000	0.000
406	A	411	ASP	-1	-0.908	-0.965	37.722	0.006	0.006	0.000	0.000	0.000	0.000
407	A	412	CYS	0	-0.075	-0.014	31.883	0.002	0.002	0.000	0.000	0.000	0.000
408	A	413	ALA	0	-0.015	-0.002	29.703	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	414	VAL	0	0.014	0.010	29.335	0.004	0.004	0.000	0.000	0.000	0.000
410	A	415	TYR	0	0.028	0.005	25.220	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	416	THR	0	0.012	0.008	24.646	0.003	0.003	0.000	0.000	0.000	0.000
412	A	417	ALA	0	0.025	0.011	19.787	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	418	ASN	0	-0.063	-0.031	21.455	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	419	ALA	0	-0.020	-0.006	18.277	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	420	HIS	0	-0.010	-0.006	16.348	0.025	0.025	0.000	0.000	0.000	0.000
416	A	421	ASN	0	0.005	0.000	13.935	0.008	0.008	0.000	0.000	0.000	0.000
417	A	422	ASP	-1	-0.805	-0.867	12.024	-0.054	-0.054	0.000	0.000	0.000	0.000
418	A	423	VAL	0	0.018	-0.006	12.413	0.051	0.051	0.000	0.000	0.000	0.000
419	A	424	SER	0	-0.023	-0.037	9.468	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	425	PHE	0	0.021	0.012	8.443	0.118	0.118	0.000	0.000	0.000	0.000
421	A	426	GLY	0	0.009	0.008	8.778	0.186	0.186	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.006	-0.008	7.263	0.000	0.000	0.000	0.000	0.000	0.000
423	A	428	LEU	0	0.034	0.020	3.818	-0.531	-0.120	0.004	-0.100	-0.315	0.000
424	A	429	ARG	1	0.784	0.894	6.081	-0.482	-0.482	0.000	0.000	0.000	0.000
425	A	430	LEU	0	-0.068	-0.028	8.275	-0.138	-0.138	0.000	0.000	0.000	0.000
426	A	431	ILE	0	-0.046	-0.015	2.949	-0.956	-0.179	0.232	-0.191	-0.819	-0.001
427	A	432	ASP	-1	-0.810	-0.914	6.188	0.050	0.050	0.000	0.000	0.000	0.000
428	A	433	PRO	0	-0.032	-0.015	7.745	0.046	0.046	0.000	0.000	0.000	0.000
429	A	434	GLY	0	-0.032	-0.001	10.770	-0.026	-0.026	0.000	0.000	0.000	0.000
430	A	435	LEU	0	0.014	0.014	6.317	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	436	ARG	1	0.872	0.927	10.404	-0.057	-0.057	0.000	0.000	0.000	0.000
432	A	437	PRO	0	-0.011	0.007	11.950	0.012	0.012	0.000	0.000	0.000	0.000
433	A	438	GLN	0	-0.014	-0.002	12.025	-0.106	-0.106	0.000	0.000	0.000	0.000
434	A	439	GLY	0	0.020	0.014	15.026	0.007	0.007	0.000	0.000	0.000	0.000
435	A	440	GLU	-1	-0.839	-0.920	18.226	-0.021	-0.021	0.000	0.000	0.000	0.000
436	A	441	LEU	0	-0.032	-0.010	20.993	0.001	0.001	0.000	0.000	0.000	0.000
437	A	442	VAL	0	0.008	0.007	23.363	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	443	ARG	1	0.820	0.892	26.805	0.001	0.001	0.000	0.000	0.000	0.000
439	A	444	ILE	0	-0.054	-0.024	28.893	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	445	GLU	-1	-0.847	-0.922	31.832	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	446	PRO	0	0.010	-0.003	35.497	0.000	0.000	0.000	0.000	0.000	0.000
442	A	447	LEU	0	-0.020	-0.001	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	448	ASP	-1	-0.823	-0.907	40.635	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	449	THR	0	0.006	-0.005	43.162	0.001	0.001	0.000	0.000	0.000	0.000
445	A	450	GLY	0	-0.057	-0.032	46.358	0.000	0.000	0.000	0.000	0.000	0.000
446	A	451	SER	0	-0.050	-0.037	45.310	0.000	0.000	0.000	0.000	0.000	0.000
447	A	452	TRP	0	-0.083	-0.059	47.261	0.000	0.000	0.000	0.000	0.000	0.000
448	A	453	ALA	0	0.003	0.029	47.680	0.000	0.000	0.000	0.000	0.000	0.000
449	A	454	ASP	-1	-0.750	-0.868	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	455	LEU	0	0.014	0.023	41.171	0.000	0.000	0.000	0.000	0.000	0.000
451	A	456	ASP	-1	-0.767	-0.861	45.380	0.005	0.005	0.000	0.000	0.000	0.000
452	A	457	THR	0	-0.043	-0.045	46.838	0.001	0.001	0.000	0.000	0.000	0.000
453	A	458	TYR	0	-0.086	-0.050	44.605	0.000	0.000	0.000	0.000	0.000	0.000
454	A	459	ARG	1	0.827	0.893	41.248	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	460	ASN	0	-0.056	-0.044	46.381	0.001	0.001	0.000	0.000	0.000	0.000
456	A	461	ARG	1	0.858	0.928	49.701	0.001	0.001	0.000	0.000	0.000	0.000
457	A	462	TRP	0	0.016	-0.018	42.768	0.000	0.000	0.000	0.000	0.000	0.000
458	A	463	GLN	0	-0.029	-0.037	45.503	0.001	0.001	0.000	0.000	0.000	0.000
459	A	464	ALA	0	-0.035	-0.006	48.649	0.000	0.000	0.000	0.000	0.000	0.000
460	A	465	GLU	-1	-0.930	-0.974	51.405	0.002	0.002	0.000	0.000	0.000	0.000
461	A	466	VAL	0	-0.091	-0.041	46.391	0.000	0.000	0.000	0.000	0.000	0.000
462	A	467	GLU	-1	-1.036	-0.993	49.676	0.007	0.007	0.000	0.000	0.000	0.000

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