FMO DATABASE

FMODB ID: V5G31

Calculation Name: 3LO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LO7

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKD1

Base Structure: X-ray

Registration Date: 2023-09-19

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	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6833864.120353
FMO2-HF: Nuclear repulsion	6679561.817376
FMO2-HF: Total energy	-154302.302977
FMO2-MP2: Total energy	-154755.819448

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:45:LEU)

Summations of interaction energy for fragment #1(A:45:LEU)

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.
-10.626	-2.213	6.871	-4.699	-10.583	0.005

Interaction energy analysis for fragmet #1(A:45:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.001

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	47	GLU	-1	-0.790	-0.850	2.879	-3.392	-0.719	0.100	-1.114	-1.660	0.000
4	A	48	TYR	0	-0.003	-0.005	2.248	0.467	1.820	0.592	-0.499	-1.446	-0.001
5	A	49	SER	0	-0.093	-0.060	3.991	1.139	1.439	0.000	-0.042	-0.257	0.000
6	A	50	ARG	1	0.912	0.952	5.658	2.125	2.125	0.000	0.000	0.000	0.000
7	A	51	GLN	0	-0.013	-0.001	9.210	0.040	0.040	0.000	0.000	0.000	0.000
8	A	52	ARG	1	0.783	0.872	9.420	0.790	0.790	0.000	0.000	0.000	0.000
9	A	53	GLY	0	0.026	0.025	11.633	0.107	0.107	0.000	0.000	0.000	0.000
10	A	54	GLN	0	-0.002	-0.015	15.204	0.009	0.009	0.000	0.000	0.000	0.000
11	A	55	ILE	0	0.017	0.017	17.063	0.000	0.000	0.000	0.000	0.000	0.000
12	A	56	THR	0	-0.009	-0.030	20.125	0.009	0.009	0.000	0.000	0.000	0.000
13	A	57	ALA	0	0.056	0.045	23.715	0.004	0.004	0.000	0.000	0.000	0.000
14	A	58	GLY	0	0.036	0.022	27.264	0.006	0.006	0.000	0.000	0.000	0.000
15	A	59	GLY	0	-0.010	0.001	28.306	0.007	0.007	0.000	0.000	0.000	0.000
16	A	60	GLN	0	-0.032	-0.011	27.004	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	61	LEU	0	-0.006	-0.014	20.972	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	62	LEU	0	-0.008	0.001	21.851	0.018	0.018	0.000	0.000	0.000	0.000
19	A	63	ALA	0	0.027	0.004	16.563	0.021	0.021	0.000	0.000	0.000	0.000
20	A	64	TYR	0	-0.011	-0.004	16.304	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	65	SER	0	0.029	0.020	11.394	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	66	VAL	0	-0.024	0.004	13.294	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	67	ALA	0	0.000	0.010	11.041	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	68	THR	0	-0.048	-0.042	10.108	0.151	0.151	0.000	0.000	0.000	0.000
25	A	69	ASP	-1	-0.887	-0.947	9.896	0.039	0.039	0.000	0.000	0.000	0.000
26	A	70	GLY	0	0.011	0.016	8.268	0.103	0.103	0.000	0.000	0.000	0.000
27	A	71	ARG	1	0.941	0.956	2.371	-6.147	-5.982	3.293	-0.798	-2.659	0.008
28	A	72	PHE	0	-0.056	-0.027	2.356	-6.217	-2.599	2.887	-2.216	-4.289	-0.002
29	A	73	ARG	1	1.035	1.015	4.104	0.789	1.006	0.000	-0.025	-0.192	0.000
30	A	74	PHE	0	0.011	0.023	6.953	0.405	0.405	0.000	0.000	0.000	0.000
31	A	75	LEU	0	0.015	0.016	8.517	0.047	0.047	0.000	0.000	0.000	0.000
32	A	76	ARG	1	0.730	0.815	10.815	0.320	0.320	0.000	0.000	0.000	0.000
33	A	77	VAL	0	0.011	0.005	12.637	0.081	0.081	0.000	0.000	0.000	0.000
34	A	78	TYR	0	0.012	-0.040	14.362	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	79	PRO	0	-0.020	-0.010	19.346	0.026	0.026	0.000	0.000	0.000	0.000
36	A	80	ASN	0	-0.011	-0.012	22.541	0.018	0.018	0.000	0.000	0.000	0.000
37	A	81	PRO	0	0.034	0.027	21.313	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	82	GLU	-1	-0.873	-0.939	23.052	0.027	0.027	0.000	0.000	0.000	0.000
39	A	83	VAL	0	0.004	0.031	25.598	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	84	TYR	0	0.040	0.005	23.650	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	85	ALA	0	0.026	0.040	21.469	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	86	PRO	0	-0.016	-0.010	21.951	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	87	VAL	0	-0.020	-0.002	23.362	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	88	THR	0	-0.012	-0.035	18.708	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	89	GLY	0	-0.023	0.015	18.321	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	90	PHE	0	0.012	-0.001	13.460	0.002	0.002	0.000	0.000	0.000	0.000
47	A	91	TYR	0	-0.034	-0.068	5.987	0.049	0.049	0.000	0.000	0.000	0.000
48	A	92	SER	0	-0.041	-0.016	10.157	0.056	0.056	0.000	0.000	0.000	0.000
49	A	93	LEU	0	-0.035	-0.015	4.688	-0.062	0.025	-0.001	-0.005	-0.080	0.000
50	A	94	ARG	1	0.834	0.921	7.507	-0.548	-0.548	0.000	0.000	0.000	0.000
51	A	95	TYR	0	0.041	0.005	10.603	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	96	SER	0	0.026	0.035	9.906	-0.123	-0.123	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.041	0.006	10.952	0.021	0.021	0.000	0.000	0.000	0.000
54	A	98	THR	0	0.003	0.004	13.237	0.013	0.013	0.000	0.000	0.000	0.000
55	A	99	ALA	0	0.051	0.011	17.087	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	100	LEU	0	0.035	0.019	18.995	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	101	GLU	-1	-0.735	-0.806	13.824	-0.418	-0.418	0.000	0.000	0.000	0.000
58	A	102	ARG	1	0.847	0.911	13.476	0.044	0.044	0.000	0.000	0.000	0.000
59	A	103	ALA	0	-0.064	-0.034	15.904	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	104	GLU	-1	-0.817	-0.924	17.819	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	105	ASP	-1	-0.778	-0.850	11.240	-0.730	-0.730	0.000	0.000	0.000	0.000
62	A	106	PRO	0	0.029	0.006	13.369	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	107	ILE	0	-0.012	0.013	14.992	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	108	LEU	0	-0.008	0.019	13.629	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	109	ASN	0	-0.008	0.001	9.398	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	110	GLY	0	0.060	0.026	11.123	-0.183	-0.183	0.000	0.000	0.000	0.000
67	A	111	SER	0	-0.082	-0.060	12.530	0.002	0.002	0.000	0.000	0.000	0.000
68	A	112	ASP	-1	-0.801	-0.880	14.580	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	113	ARG	1	0.988	0.979	17.963	0.334	0.334	0.000	0.000	0.000	0.000
70	A	114	ARG	1	0.817	0.899	20.731	0.309	0.309	0.000	0.000	0.000	0.000
71	A	115	LEU	0	-0.074	-0.011	17.045	0.006	0.006	0.000	0.000	0.000	0.000
72	A	130	ARG	1	0.841	0.901	14.177	0.405	0.405	0.000	0.000	0.000	0.000
73	A	131	GLY	0	0.004	0.024	13.950	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	132	GLY	0	0.007	-0.003	14.841	0.058	0.058	0.000	0.000	0.000	0.000
75	A	133	ASN	0	-0.012	-0.028	17.333	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	134	VAL	0	-0.007	-0.007	18.932	0.015	0.015	0.000	0.000	0.000	0.000
77	A	135	ASP	-1	-0.806	-0.862	21.561	-0.170	-0.170	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.046	-0.058	23.894	0.014	0.014	0.000	0.000	0.000	0.000
79	A	137	THR	0	-0.068	-0.056	26.505	0.001	0.001	0.000	0.000	0.000	0.000
80	A	138	ILE	0	-0.041	0.000	27.304	0.009	0.009	0.000	0.000	0.000	0.000
81	A	139	ASN	0	0.034	0.013	30.058	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	140	PRO	0	0.022	-0.003	29.063	0.008	0.008	0.000	0.000	0.000	0.000
83	A	141	ARG	1	0.857	0.926	31.179	0.058	0.058	0.000	0.000	0.000	0.000
84	A	142	ILE	0	-0.022	0.005	34.572	0.006	0.006	0.000	0.000	0.000	0.000
85	A	143	GLN	0	0.009	-0.016	28.314	0.002	0.002	0.000	0.000	0.000	0.000
86	A	144	GLN	0	-0.030	-0.022	31.106	0.001	0.001	0.000	0.000	0.000	0.000
87	A	145	ALA	0	0.037	0.020	32.898	0.006	0.006	0.000	0.000	0.000	0.000
88	A	146	GLY	0	0.011	-0.007	35.254	0.005	0.005	0.000	0.000	0.000	0.000
89	A	147	TRP	0	-0.020	-0.010	29.638	0.003	0.003	0.000	0.000	0.000	0.000
90	A	148	ASP	-1	-0.819	-0.905	33.452	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	149	ALA	0	-0.038	-0.019	36.046	0.004	0.004	0.000	0.000	0.000	0.000
92	A	150	MET	0	-0.034	-0.015	35.030	0.003	0.003	0.000	0.000	0.000	0.000
93	A	151	GLN	0	-0.013	-0.004	32.662	0.009	0.009	0.000	0.000	0.000	0.000
94	A	152	GLN	0	-0.001	-0.005	36.579	0.006	0.006	0.000	0.000	0.000	0.000
95	A	153	GLY	0	-0.026	-0.004	39.982	0.001	0.001	0.000	0.000	0.000	0.000
96	A	154	CYS	0	-0.098	-0.033	37.262	0.001	0.001	0.000	0.000	0.000	0.000
97	A	155	TYR	0	-0.048	-0.032	42.593	0.002	0.002	0.000	0.000	0.000	0.000
98	A	156	GLY	0	0.026	0.027	40.164	0.003	0.003	0.000	0.000	0.000	0.000
99	A	157	PRO	0	0.004	-0.001	35.202	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	159	LYS	1	0.809	0.906	33.841	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	160	GLY	0	0.033	0.018	34.425	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	161	ALA	0	-0.044	-0.030	33.565	0.000	0.000	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.024	0.010	33.862	0.001	0.001	0.000	0.000	0.000	0.000
104	A	163	VAL	0	-0.021	-0.004	33.325	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	164	ALA	0	0.016	0.007	34.792	0.003	0.003	0.000	0.000	0.000	0.000
106	A	165	LEU	0	-0.005	-0.004	35.047	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	166	GLU	-1	-0.734	-0.824	37.176	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	167	PRO	0	-0.020	-0.013	39.126	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	168	SER	0	0.021	0.010	41.918	0.000	0.000	0.000	0.000	0.000	0.000
110	A	169	THR	0	-0.089	-0.083	37.652	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	170	GLY	0	0.051	0.027	36.589	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.814	0.900	33.408	0.082	0.082	0.000	0.000	0.000	0.000
113	A	172	ILE	0	0.024	0.005	30.080	0.008	0.008	0.000	0.000	0.000	0.000
114	A	173	LEU	0	0.009	0.022	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	174	ALA	0	0.010	-0.002	31.550	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	175	LEU	0	-0.028	-0.018	26.916	0.002	0.002	0.000	0.000	0.000	0.000
117	A	176	VAL	0	0.007	0.016	28.917	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	177	SER	0	-0.015	-0.009	28.431	0.002	0.002	0.000	0.000	0.000	0.000
119	A	178	SER	0	0.039	0.025	30.193	0.000	0.000	0.000	0.000	0.000	0.000
120	A	179	PRO	0	0.034	-0.002	29.888	0.000	0.000	0.000	0.000	0.000	0.000
121	A	180	SER	0	-0.023	-0.020	25.935	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	181	TYR	0	-0.002	-0.011	18.965	0.016	0.016	0.000	0.000	0.000	0.000
123	A	182	ASP	-1	-0.741	-0.877	20.456	0.042	0.042	0.000	0.000	0.000	0.000
124	A	183	PRO	0	-0.027	-0.016	17.065	0.031	0.031	0.000	0.000	0.000	0.000
125	A	184	ASN	0	-0.018	-0.030	15.873	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	185	LEU	0	-0.005	0.001	15.821	0.049	0.049	0.000	0.000	0.000	0.000
127	A	186	LEU	0	-0.027	-0.014	14.511	0.073	0.073	0.000	0.000	0.000	0.000
128	A	187	ALA	0	0.039	0.037	11.447	0.083	0.083	0.000	0.000	0.000	0.000
129	A	188	SER	0	-0.005	0.010	11.208	0.062	0.062	0.000	0.000	0.000	0.000
130	A	189	HIS	1	0.841	0.901	7.863	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	190	ASN	0	0.039	0.043	9.822	0.252	0.252	0.000	0.000	0.000	0.000
132	A	191	PRO	0	0.039	0.018	10.947	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	192	GLU	-1	-0.835	-0.901	12.676	0.361	0.361	0.000	0.000	0.000	0.000
134	A	193	VAL	0	-0.011	-0.007	15.991	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	194	GLN	0	0.024	0.012	10.277	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	195	ALA	0	-0.007	0.002	15.500	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	196	GLN	0	-0.001	-0.017	17.637	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	197	ALA	0	-0.030	-0.005	18.280	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	198	TRP	0	0.032	0.005	17.543	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	199	GLN	0	-0.060	-0.044	19.754	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	200	ARG	1	0.906	0.947	22.212	-0.231	-0.231	0.000	0.000	0.000	0.000
142	A	201	LEU	0	-0.044	-0.021	20.598	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	202	GLY	0	-0.002	0.003	23.797	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	203	ASP	-1	-0.855	-0.913	24.922	0.159	0.159	0.000	0.000	0.000	0.000
145	A	204	ASN	0	-0.035	-0.010	27.633	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	205	PRO	0	0.043	0.006	29.467	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	206	ALA	0	-0.013	0.004	31.132	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	207	SER	0	-0.001	0.007	27.895	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	208	PRO	0	0.039	0.023	25.638	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	209	LEU	0	-0.013	-0.004	20.407	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	210	THR	0	-0.048	-0.019	23.901	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	211	ASN	0	0.023	0.002	25.490	0.002	0.002	0.000	0.000	0.000	0.000
153	A	212	ARG	1	0.827	0.878	27.319	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	213	ALA	0	0.011	0.017	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	214	ILE	0	-0.056	-0.038	26.403	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	215	SER	0	0.003	-0.007	27.024	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	216	GLU	-1	-0.755	-0.815	29.419	0.030	0.030	0.000	0.000	0.000	0.000
158	A	217	THR	0	-0.023	-0.014	32.589	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	218	TYR	0	-0.043	-0.064	34.343	0.002	0.002	0.000	0.000	0.000	0.000
160	A	219	PRO	0	0.041	0.028	39.571	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	220	PRO	0	-0.007	0.030	43.285	0.000	0.000	0.000	0.000	0.000	0.000
162	A	221	GLY	0	0.042	0.027	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	222	SER	0	-0.011	-0.029	47.869	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	223	THR	0	-0.029	-0.006	44.947	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	224	PHE	0	0.078	0.028	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	225	LYS	1	0.877	0.942	48.365	0.004	0.004	0.000	0.000	0.000	0.000
167	A	226	VAL	0	0.011	0.026	48.613	0.000	0.000	0.000	0.000	0.000	0.000
168	A	227	ILE	0	0.014	0.018	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	228	THR	0	-0.020	-0.039	50.207	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	229	THR	0	-0.017	-0.025	53.548	0.000	0.000	0.000	0.000	0.000	0.000
171	A	230	ALA	0	0.003	0.001	51.678	0.000	0.000	0.000	0.000	0.000	0.000
172	A	231	ALA	0	-0.021	-0.007	53.215	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	232	ALA	0	0.042	0.025	54.780	0.000	0.000	0.000	0.000	0.000	0.000
174	A	233	LEU	0	-0.040	-0.026	56.385	0.000	0.000	0.000	0.000	0.000	0.000
175	A	234	ALA	0	-0.057	-0.029	55.399	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	235	ALA	0	-0.040	-0.012	57.537	0.000	0.000	0.000	0.000	0.000	0.000
177	A	236	GLY	0	-0.016	0.001	60.147	0.001	0.001	0.000	0.000	0.000	0.000
178	A	237	ALA	0	-0.017	0.006	61.044	0.001	0.001	0.000	0.000	0.000	0.000
179	A	238	THR	0	-0.012	-0.019	62.762	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	239	GLU	-1	-0.773	-0.882	61.028	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	240	THR	0	0.013	-0.006	63.676	0.001	0.001	0.000	0.000	0.000	0.000
182	A	241	GLU	-1	-0.882	-0.918	64.857	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	242	GLN	0	0.013	0.011	65.825	0.001	0.001	0.000	0.000	0.000	0.000
184	A	243	LEU	0	-0.011	0.005	61.590	0.000	0.000	0.000	0.000	0.000	0.000
185	A	244	THR	0	-0.002	-0.008	64.483	0.000	0.000	0.000	0.000	0.000	0.000
186	A	245	ALA	0	0.045	0.023	64.673	0.000	0.000	0.000	0.000	0.000	0.000
187	A	246	ALA	0	0.020	0.024	65.607	0.001	0.001	0.000	0.000	0.000	0.000
188	A	247	PRO	0	0.036	0.039	63.498	0.000	0.000	0.000	0.000	0.000	0.000
189	A	248	THR	0	0.001	-0.017	62.135	0.001	0.001	0.000	0.000	0.000	0.000
190	A	249	ILE	0	-0.053	-0.022	61.202	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	250	PRO	0	0.025	0.021	62.098	0.000	0.000	0.000	0.000	0.000	0.000
192	A	258	LEU	0	-0.018	-0.020	54.980	0.000	0.000	0.000	0.000	0.000	0.000
193	A	259	GLU	-1	-0.893	-0.948	57.820	0.008	0.008	0.000	0.000	0.000	0.000
194	A	260	ASN	0	-0.025	-0.009	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	261	TYR	0	-0.040	-0.037	51.665	0.001	0.001	0.000	0.000	0.000	0.000
196	A	262	GLY	0	0.025	0.013	56.267	0.000	0.000	0.000	0.000	0.000	0.000
197	A	263	GLY	0	0.029	0.022	58.390	0.000	0.000	0.000	0.000	0.000	0.000
198	A	264	ALA	0	0.000	0.012	61.235	0.000	0.000	0.000	0.000	0.000	0.000
199	A	265	PRO	0	0.022	0.005	62.676	0.000	0.000	0.000	0.000	0.000	0.000
200	A	266	CYS	0	-0.083	-0.024	56.807	0.001	0.001	0.000	0.000	0.000	0.000
201	A	267	GLY	0	0.026	0.000	63.855	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	268	ASP	-1	-0.895	-0.930	67.059	0.000	0.000	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.931	-0.958	69.342	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	270	PRO	0	-0.017	-0.011	70.069	0.000	0.000	0.000	0.000	0.000	0.000
205	A	271	THR	0	-0.061	-0.055	68.393	0.000	0.000	0.000	0.000	0.000	0.000
206	A	272	VAL	0	0.028	0.016	63.830	0.000	0.000	0.000	0.000	0.000	0.000
207	A	273	SER	0	0.018	0.008	65.904	0.000	0.000	0.000	0.000	0.000	0.000
208	A	274	LEU	0	0.028	0.022	59.127	0.000	0.000	0.000	0.000	0.000	0.000
209	A	275	ARG	1	0.925	0.931	60.606	0.011	0.011	0.000	0.000	0.000	0.000
210	A	276	GLU	-1	-0.841	-0.904	60.658	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	277	ALA	0	0.039	0.006	60.342	0.001	0.001	0.000	0.000	0.000	0.000
212	A	278	PHE	0	-0.024	-0.010	52.493	0.001	0.001	0.000	0.000	0.000	0.000
213	A	279	VAL	0	-0.048	-0.016	56.051	0.000	0.000	0.000	0.000	0.000	0.000
214	A	280	LYS	1	0.844	0.937	57.310	0.006	0.006	0.000	0.000	0.000	0.000
215	A	281	SER	0	-0.005	-0.018	54.987	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	283	ASN	0	0.034	0.003	54.776	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	284	THR	0	-0.016	-0.018	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	285	ALA	0	0.043	0.029	60.723	0.000	0.000	0.000	0.000	0.000	0.000
219	A	286	PHE	0	0.014	-0.007	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	287	VAL	0	-0.020	0.000	57.207	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	288	GLN	0	0.015	0.010	58.640	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	289	LEU	0	0.024	0.013	58.029	0.000	0.000	0.000	0.000	0.000	0.000
223	A	290	GLY	0	0.035	0.020	56.941	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.034	-0.031	57.806	0.000	0.000	0.000	0.000	0.000	0.000
225	A	292	ARG	1	0.754	0.864	60.231	0.008	0.008	0.000	0.000	0.000	0.000
226	A	293	THR	0	-0.028	-0.016	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	294	GLY	0	0.033	0.026	58.899	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	295	ALA	0	0.019	-0.011	54.664	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	296	ASP	-1	-0.859	-0.919	53.809	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	297	ALA	0	0.017	0.016	53.712	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	298	LEU	0	0.006	0.009	51.431	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	299	ARG	1	0.857	0.906	49.600	0.009	0.009	0.000	0.000	0.000	0.000
233	A	300	SER	0	-0.018	-0.009	48.844	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	301	MET	0	-0.020	0.009	49.449	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	302	ALA	0	0.022	0.006	46.253	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	303	ARG	1	0.941	0.964	44.774	0.021	0.021	0.000	0.000	0.000	0.000
237	A	304	ALA	0	-0.035	0.001	44.735	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	305	PHE	0	0.010	-0.027	44.508	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	306	GLY	0	-0.063	-0.012	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	307	LEU	0	-0.036	-0.007	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	308	ASP	-1	-0.817	-0.902	41.211	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	309	SER	0	0.004	0.005	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	310	PRO	0	0.030	0.034	34.233	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	311	PRO	0	0.049	0.046	32.215	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	312	ARG	1	0.824	0.891	31.580	0.062	0.062	0.000	0.000	0.000	0.000
246	A	313	PRO	0	0.009	0.018	26.369	0.003	0.003	0.000	0.000	0.000	0.000
247	A	314	THR	0	0.007	0.014	27.416	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	315	PRO	0	0.029	0.004	23.082	0.002	0.002	0.000	0.000	0.000	0.000
249	A	316	LEU	0	0.002	0.008	22.251	0.000	0.000	0.000	0.000	0.000	0.000
250	A	317	GLN	0	0.006	-0.002	24.715	0.013	0.013	0.000	0.000	0.000	0.000
251	A	318	VAL	0	-0.005	-0.004	26.775	0.003	0.003	0.000	0.000	0.000	0.000
252	A	319	ALA	0	0.010	0.008	30.024	0.000	0.000	0.000	0.000	0.000	0.000
253	A	320	GLU	-1	-0.897	-0.968	32.162	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	321	SER	0	-0.013	0.001	35.428	0.005	0.005	0.000	0.000	0.000	0.000
255	A	322	THR	0	-0.048	-0.042	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	323	VAL	0	0.002	-0.018	42.030	0.001	0.001	0.000	0.000	0.000	0.000
257	A	324	GLY	0	0.029	0.023	44.804	0.002	0.002	0.000	0.000	0.000	0.000
258	A	325	PRO	0	-0.015	-0.017	46.124	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	326	ILE	0	-0.025	0.002	48.948	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	327	PRO	0	-0.010	-0.006	51.339	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	328	ASP	-1	-0.786	-0.890	54.111	0.002	0.002	0.000	0.000	0.000	0.000
262	A	329	SER	0	0.039	0.007	56.637	0.000	0.000	0.000	0.000	0.000	0.000
263	A	330	ALA	0	0.034	0.023	58.057	0.000	0.000	0.000	0.000	0.000	0.000
264	A	331	ALA	0	-0.003	-0.007	52.884	0.000	0.000	0.000	0.000	0.000	0.000
265	A	332	LEU	0	0.009	0.030	53.423	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	333	GLY	0	0.037	0.028	54.912	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	334	MET	0	-0.023	-0.023	51.595	0.000	0.000	0.000	0.000	0.000	0.000
268	A	335	THR	0	-0.012	-0.021	49.563	0.000	0.000	0.000	0.000	0.000	0.000
269	A	336	SER	0	-0.035	-0.030	50.879	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	337	ILE	0	-0.057	-0.015	52.452	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	338	GLY	0	0.008	0.013	48.280	0.001	0.001	0.000	0.000	0.000	0.000
272	A	339	GLN	0	-0.007	-0.023	47.202	0.001	0.001	0.000	0.000	0.000	0.000
273	A	340	LYS	1	0.819	0.876	48.672	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	341	ASP	-1	-0.789	-0.878	45.658	0.005	0.005	0.000	0.000	0.000	0.000
275	A	342	VAL	0	-0.044	0.004	44.307	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	343	ALA	0	-0.012	-0.008	39.896	0.002	0.002	0.000	0.000	0.000	0.000
277	A	344	LEU	0	0.027	-0.003	39.093	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	345	THR	0	0.025	0.035	33.228	0.003	0.003	0.000	0.000	0.000	0.000
279	A	346	PRO	0	-0.016	-0.017	34.467	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	347	LEU	0	0.009	0.015	31.951	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	348	ALA	0	0.043	0.029	35.467	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	349	ASN	0	0.012	-0.027	38.177	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	350	ALA	0	-0.013	-0.003	37.454	0.000	0.000	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.822	-0.920	36.689	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	352	ILE	0	-0.026	0.020	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	353	ALA	0	0.024	0.013	42.633	0.000	0.000	0.000	0.000	0.000	0.000
287	A	354	ALA	0	0.005	-0.013	40.689	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	355	THR	0	-0.034	-0.019	42.737	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	356	ILE	0	-0.048	-0.019	44.671	0.000	0.000	0.000	0.000	0.000	0.000
290	A	357	ALA	0	-0.003	0.005	45.013	0.000	0.000	0.000	0.000	0.000	0.000
291	A	358	ASN	0	-0.041	-0.024	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	359	GLY	0	0.034	0.021	46.497	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	360	GLY	0	0.016	0.000	48.438	0.001	0.001	0.000	0.000	0.000	0.000
294	A	361	ILE	0	-0.059	-0.032	44.151	0.001	0.001	0.000	0.000	0.000	0.000
295	A	362	THR	0	0.027	0.007	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	363	MET	0	-0.020	0.006	38.992	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	364	ARG	1	0.856	0.913	29.988	0.106	0.106	0.000	0.000	0.000	0.000
298	A	365	PRO	0	0.031	0.020	33.070	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	366	TYR	0	-0.073	-0.038	29.965	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	367	LEU	0	0.055	0.021	24.934	0.005	0.005	0.000	0.000	0.000	0.000
301	A	368	VAL	0	0.027	0.015	23.546	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	369	GLY	0	0.011	0.022	26.704	0.007	0.007	0.000	0.000	0.000	0.000
303	A	370	SER	0	-0.054	-0.028	27.193	0.001	0.001	0.000	0.000	0.000	0.000
304	A	371	LEU	0	-0.012	0.010	21.547	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.868	0.924	22.493	0.217	0.217	0.000	0.000	0.000	0.000
306	A	373	GLY	0	0.101	0.055	21.169	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	374	PRO	0	-0.040	-0.022	18.142	0.013	0.013	0.000	0.000	0.000	0.000
308	A	375	ASP	-1	-0.883	-0.954	20.043	-0.299	-0.299	0.000	0.000	0.000	0.000
309	A	376	LEU	0	-0.063	-0.032	22.799	0.030	0.030	0.000	0.000	0.000	0.000
310	A	377	ALA	0	0.032	0.032	24.915	0.025	0.025	0.000	0.000	0.000	0.000
311	A	378	ASN	0	-0.038	-0.039	25.606	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	379	ILE	0	0.011	0.011	22.223	0.002	0.002	0.000	0.000	0.000	0.000
313	A	380	SER	0	-0.023	-0.015	26.149	0.011	0.011	0.000	0.000	0.000	0.000
314	A	381	THR	0	-0.038	-0.034	27.763	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	382	THR	0	-0.051	-0.023	28.922	0.001	0.001	0.000	0.000	0.000	0.000
316	A	383	VAL	0	0.011	0.015	31.273	0.007	0.007	0.000	0.000	0.000	0.000
317	A	384	GLY	0	0.017	0.013	34.824	0.001	0.001	0.000	0.000	0.000	0.000
318	A	385	TYR	0	-0.040	-0.023	34.388	0.000	0.000	0.000	0.000	0.000	0.000
319	A	386	GLN	0	0.057	0.013	38.977	0.003	0.003	0.000	0.000	0.000	0.000
320	A	387	GLN	0	-0.036	-0.019	35.847	0.002	0.002	0.000	0.000	0.000	0.000
321	A	388	ARG	1	0.848	0.909	39.170	0.048	0.048	0.000	0.000	0.000	0.000
322	A	389	ARG	1	0.828	0.896	44.279	0.038	0.038	0.000	0.000	0.000	0.000
323	A	390	ALA	0	0.008	0.030	46.238	0.001	0.001	0.000	0.000	0.000	0.000
324	A	391	VAL	0	0.025	0.019	48.119	0.002	0.002	0.000	0.000	0.000	0.000
325	A	392	SER	0	0.037	0.023	51.606	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	393	PRO	0	0.039	0.006	53.618	0.000	0.000	0.000	0.000	0.000	0.000
327	A	394	GLN	0	0.054	0.021	54.597	0.000	0.000	0.000	0.000	0.000	0.000
328	A	395	VAL	0	0.028	0.020	53.837	0.001	0.001	0.000	0.000	0.000	0.000
329	A	396	ALA	0	0.016	0.009	51.396	0.001	0.001	0.000	0.000	0.000	0.000
330	A	397	ALA	0	0.012	0.020	52.963	0.000	0.000	0.000	0.000	0.000	0.000
331	A	398	LYS	1	0.913	0.936	55.703	0.020	0.020	0.000	0.000	0.000	0.000
332	A	399	LEU	0	-0.009	-0.012	51.226	0.001	0.001	0.000	0.000	0.000	0.000
333	A	400	THR	0	-0.002	-0.009	52.386	0.000	0.000	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.955	-0.975	53.578	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	402	LEU	0	-0.020	-0.005	55.672	0.001	0.001	0.000	0.000	0.000	0.000
336	A	403	MET	0	-0.018	-0.002	47.738	0.001	0.001	0.000	0.000	0.000	0.000
337	A	404	VAL	0	-0.004	-0.004	53.285	0.001	0.001	0.000	0.000	0.000	0.000
338	A	405	GLY	0	-0.002	0.011	54.937	0.001	0.001	0.000	0.000	0.000	0.000
339	A	406	ALA	0	0.013	-0.009	53.645	0.001	0.001	0.000	0.000	0.000	0.000
340	A	407	GLU	-1	-0.783	-0.825	50.270	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	408	LYS	1	0.839	0.913	53.462	0.019	0.019	0.000	0.000	0.000	0.000
342	A	409	VAL	0	0.002	0.015	56.970	0.001	0.001	0.000	0.000	0.000	0.000
343	A	410	ALA	0	-0.018	0.012	52.690	0.002	0.002	0.000	0.000	0.000	0.000
344	A	411	GLN	0	0.049	0.025	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	412	GLN	0	0.011	-0.011	52.930	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	413	LYS	1	0.951	0.983	46.970	0.001	0.001	0.000	0.000	0.000	0.000
347	A	414	GLY	0	0.043	0.016	48.099	0.000	0.000	0.000	0.000	0.000	0.000
348	A	415	ALA	0	-0.019	-0.001	48.632	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	416	ILE	0	0.046	0.033	46.166	0.000	0.000	0.000	0.000	0.000	0.000
350	A	417	PRO	0	0.006	-0.011	50.413	0.000	0.000	0.000	0.000	0.000	0.000
351	A	418	GLY	0	0.002	0.010	52.899	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	419	VAL	0	-0.028	-0.006	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	420	GLN	0	0.013	0.008	51.940	0.001	0.001	0.000	0.000	0.000	0.000
354	A	421	ILE	0	0.025	0.018	47.746	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	422	ALA	0	-0.006	-0.005	49.539	0.002	0.002	0.000	0.000	0.000	0.000
356	A	423	SER	0	-0.056	-0.065	48.209	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	424	LYS	1	0.872	0.935	48.275	0.010	0.010	0.000	0.000	0.000	0.000
358	A	425	THR	0	0.014	0.013	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	426	GLY	0	-0.012	-0.020	48.127	0.000	0.000	0.000	0.000	0.000	0.000
360	A	427	THR	0	-0.012	0.009	47.475	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	428	ALA	0	0.016	0.012	44.812	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	429	GLU	-1	-0.855	-0.900	45.928	0.011	0.011	0.000	0.000	0.000	0.000
363	A	430	HIS	0	-0.034	-0.025	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	431	GLY	0	0.076	0.040	43.075	0.001	0.001	0.000	0.000	0.000	0.000
365	A	432	THR	0	-0.001	-0.017	43.782	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	433	ASP	-1	-0.846	-0.928	46.204	0.021	0.021	0.000	0.000	0.000	0.000
367	A	434	PRO	0	-0.010	0.017	48.242	0.000	0.000	0.000	0.000	0.000	0.000
368	A	435	ARG	1	0.859	0.925	49.167	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	436	HIS	1	0.819	0.904	50.875	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	437	THR	0	-0.012	0.005	44.379	0.002	0.002	0.000	0.000	0.000	0.000
371	A	438	PRO	0	0.003	-0.002	45.514	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	439	PRO	0	0.015	0.005	45.354	0.000	0.000	0.000	0.000	0.000	0.000
373	A	440	HIS	0	0.067	0.043	40.404	0.000	0.000	0.000	0.000	0.000	0.000
374	A	441	ALA	0	-0.006	0.001	43.456	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	442	TRP	0	-0.011	-0.010	39.093	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	443	TYR	0	-0.051	-0.053	43.197	0.000	0.000	0.000	0.000	0.000	0.000
377	A	444	ILE	0	-0.011	0.008	42.318	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	445	ALA	0	0.020	0.003	43.903	0.002	0.002	0.000	0.000	0.000	0.000
379	A	446	PHE	0	-0.009	-0.007	44.129	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	447	ALA	0	0.038	0.031	45.616	0.003	0.003	0.000	0.000	0.000	0.000
381	A	448	PRO	0	0.067	0.022	45.929	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	449	ALA	0	-0.026	-0.021	49.428	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	450	GLN	0	-0.012	-0.010	51.206	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	451	ALA	0	-0.025	-0.010	50.528	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	452	PRO	0	-0.010	0.022	46.459	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	453	LYS	1	0.830	0.898	43.466	0.049	0.049	0.000	0.000	0.000	0.000
387	A	454	VAL	0	0.008	0.011	39.706	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	455	ALA	0	0.016	0.006	40.844	0.004	0.004	0.000	0.000	0.000	0.000
389	A	456	VAL	0	-0.033	-0.019	39.463	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	457	ALA	0	-0.007	0.000	38.474	0.002	0.002	0.000	0.000	0.000	0.000
391	A	458	VAL	0	-0.020	-0.007	38.357	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	459	LEU	0	-0.023	0.003	36.981	0.001	0.001	0.000	0.000	0.000	0.000
393	A	460	VAL	0	0.034	0.003	38.274	0.001	0.001	0.000	0.000	0.000	0.000
394	A	461	GLU	-1	-0.758	-0.886	35.685	0.023	0.023	0.000	0.000	0.000	0.000
395	A	462	ASN	0	-0.087	-0.055	39.913	0.002	0.002	0.000	0.000	0.000	0.000
396	A	463	GLY	0	0.016	0.017	43.095	0.001	0.001	0.000	0.000	0.000	0.000
397	A	464	ALA	0	-0.046	-0.008	44.416	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	465	ASP	-1	-0.752	-0.839	47.723	0.006	0.006	0.000	0.000	0.000	0.000
399	A	466	ARG	1	0.933	0.955	50.542	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	467	LEU	0	-0.002	0.001	54.139	0.000	0.000	0.000	0.000	0.000	0.000
401	A	468	SER	0	-0.067	-0.062	52.448	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	469	ALA	0	0.032	0.005	55.380	0.000	0.000	0.000	0.000	0.000	0.000
403	A	470	THR	0	-0.028	-0.028	52.118	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	471	GLY	0	0.028	0.028	51.624	0.000	0.000	0.000	0.000	0.000	0.000
405	A	472	GLY	0	0.036	0.007	47.871	0.001	0.001	0.000	0.000	0.000	0.000
406	A	473	ALA	0	-0.040	-0.023	47.439	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	474	LEU	0	0.001	0.004	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	475	ALA	0	0.049	0.021	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	476	ALA	0	0.028	0.014	43.787	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	477	PRO	0	-0.069	-0.042	45.485	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	478	ILE	0	0.024	0.027	39.385	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	479	GLY	0	0.047	0.013	41.342	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	480	ARG	1	0.741	0.846	42.535	0.010	0.010	0.000	0.000	0.000	0.000
414	A	481	ALA	0	0.045	0.026	41.737	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	482	VAL	0	-0.003	0.003	37.636	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	483	ILE	0	0.004	-0.010	40.037	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	484	GLU	-1	-0.884	-0.945	42.783	-0.028	-0.028	0.000	0.000	0.000	0.000
418	A	485	ALA	0	0.008	0.015	38.378	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	486	ALA	0	-0.038	-0.022	39.263	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	487	LEU	0	-0.038	-0.025	40.208	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	488	GLN	0	-0.082	-0.029	41.349	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:LEU)