FMO DATABASE

FMODB ID: 49Q7N

Calculation Name: 1L5A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L5A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KTV9

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7861631.932405
FMO2-HF: Nuclear repulsion	7692608.47615
FMO2-HF: Total energy	-169023.456255
FMO2-MP2: Total energy	-169523.290379

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:1:MET)

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

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.
-19.919	-9.181	16.932	-7.35	-20.316	-0.05

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.010

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	3	LEU	0	0.015	0.010	2.767	-2.380	0.403	0.398	-1.363	-1.818	-0.008
4	A	4	ALA	0	0.073	0.015	5.167	0.564	0.764	-0.001	-0.009	-0.189	0.000
5	A	5	GLN	0	-0.024	-0.019	2.055	-2.843	-1.948	4.613	-1.958	-3.550	-0.014
6	A	6	LYS	1	0.933	0.969	2.336	-1.961	0.655	3.701	-2.026	-4.289	0.007
7	A	7	PRO	0	0.088	0.062	3.876	0.278	-0.743	-0.002	1.307	-0.284	-0.001
8	A	8	PHE	0	0.001	-0.001	6.310	-0.397	-0.397	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.017	-0.011	2.924	-4.871	-2.681	2.122	-0.978	-3.334	-0.010
10	A	10	GLN	0	0.020	-0.004	4.876	-0.922	-0.844	0.000	-0.030	-0.047	0.000
11	A	11	ARG	1	0.879	0.891	7.357	-0.717	-0.717	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.002	-0.002	7.288	-0.274	-0.274	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.013	-0.018	6.525	-0.127	-0.127	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.053	-0.014	9.411	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.055	-0.024	12.217	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.004	0.007	11.931	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.080	-0.035	13.283	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.032	0.013	15.329	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.025	-0.007	13.929	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.008	0.015	13.411	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.819	-0.868	10.939	0.378	0.378	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.009	-0.002	12.008	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.009	-0.004	13.905	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.009	0.002	16.438	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.028	-0.007	19.515	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.009	-0.003	22.706	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.021	25.598	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.944	0.985	28.378	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.032	-0.013	30.952	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.021	-0.039	34.190	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.028	-0.025	37.903	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.069	-0.018	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.006	0.002	33.312	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.855	-0.929	36.939	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.014	-0.039	34.146	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.007	-0.002	33.641	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.012	0.002	33.217	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.022	0.023	29.128	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.009	0.005	29.192	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.924	0.979	28.246	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.044	0.012	27.764	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.003	0.001	22.937	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.012	-0.023	23.662	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.080	-0.045	23.433	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.009	-0.006	20.994	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.021	0.003	18.404	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.072	-0.035	18.196	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.777	-0.837	18.466	0.061	0.061	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.047	-0.002	13.693	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.769	-0.891	11.928	0.168	0.168	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.033	0.000	6.429	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.011	0.006	10.332	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.824	0.895	12.213	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.046	-0.017	7.276	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.934	0.976	8.139	0.360	0.360	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.049	0.022	2.359	-1.055	-1.015	3.597	-0.761	-2.875	-0.007
57	A	57	SER	0	0.080	0.050	5.923	0.406	0.406	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.064	0.002	6.330	-0.364	-0.364	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.046	-0.033	7.159	0.157	0.157	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.020	0.010	3.104	-0.171	0.156	0.129	-0.148	-0.308	0.000
61	A	61	GLU	-1	-1.015	-0.994	2.398	-5.324	-4.660	2.151	-0.945	-1.870	-0.016
62	A	62	LEU	0	-0.020	-0.004	3.137	-0.909	0.352	0.099	-0.309	-1.051	-0.001
63	A	63	TYR	0	-0.048	-0.039	4.783	0.851	0.951	-0.001	-0.006	-0.093	0.000
64	A	64	TRP	0	0.002	-0.023	6.912	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.017	0.029	10.986	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.006	-0.002	14.346	0.054	0.054	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.045	-0.015	17.152	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.022	0.006	17.460	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.007	-0.005	16.054	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.006	0.005	18.602	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.005	0.019	21.490	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.935	-0.959	24.152	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.026	0.003	25.911	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.009	-0.010	28.775	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.859	-0.892	32.295	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.004	-0.021	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.091	-0.061	36.978	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.017	39.494	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.031	-0.022	37.587	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.035	0.010	41.243	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.906	-0.961	38.010	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.023	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.884	-0.951	34.904	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.016	-0.007	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.021	-0.010	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.034	0.019	30.798	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.025	-0.012	27.395	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.852	0.947	28.774	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.006	-0.006	26.922	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.005	0.011	24.273	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.857	-0.925	23.684	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.044	-0.015	23.829	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.796	-0.856	19.119	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.009	-0.008	19.378	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.076	-0.045	19.741	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.818	0.966	13.359	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.044	-0.006	16.700	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.048	-0.036	13.405	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.004	0.007	11.459	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.015	-0.001	5.472	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.079	-0.003	7.146	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.886	-0.953	9.195	-0.560	-0.560	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.019	0.005	10.333	0.131	0.131	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.065	-0.044	10.876	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.055	0.032	7.817	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.082	-0.068	11.292	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.031	-0.010	14.667	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.023	0.028	18.227	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.039	0.046	21.550	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.023	-0.014	24.921	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.027	-0.012	26.638	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.899	0.982	31.613	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.004	-0.011	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.034	0.004	36.903	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.024	-0.020	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.033	-0.009	40.529	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.785	-0.839	37.242	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.056	0.037	32.732	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.008	0.005	28.966	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.006	0.002	25.172	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.014	-0.043	20.047	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.031	-0.014	18.826	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.882	0.926	13.840	0.132	0.132	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.012	-0.009	12.993	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.102	0.052	8.350	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.045	-0.005	10.612	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.043	-0.010	3.102	-0.677	-0.072	0.126	-0.124	-0.608	0.000
128	A	128	VAL	0	-0.045	-0.035	6.027	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.032	-0.017	8.473	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.710	-0.828	11.710	0.119	0.119	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.051	0.009	13.776	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.029	0.000	17.048	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.024	-0.003	15.158	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.006	0.017	16.202	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.017	0.022	18.302	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.024	-0.015	17.325	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.000	-0.012	18.448	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.847	-0.940	20.330	0.026	0.026	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.011	-0.005	23.660	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.756	0.875	22.004	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.024	0.020	24.284	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.051	-0.026	25.870	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.011	-0.021	26.035	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.030	-0.041	24.390	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.032	0.032	29.031	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.035	0.024	31.669	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.028	-0.011	31.658	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.041	-0.029	30.658	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.019	0.000	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.109	-0.056	36.652	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.018	0.013	37.675	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.063	-0.021	35.908	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.036	-0.027	32.039	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.027	0.026	28.713	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.011	-0.015	27.797	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.014	-0.023	24.793	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.011	0.013	21.616	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.044	-0.025	17.383	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.904	0.955	16.959	-0.106	-0.106	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.065	0.034	14.603	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.059	0.011	5.193	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.004	-0.002	10.521	0.194	0.194	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.014	0.003	11.622	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.018	0.007	8.139	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.022	-0.002	5.791	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.892	-0.947	9.475	0.228	0.228	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.755	-0.817	12.615	0.066	0.066	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.843	-0.928	8.805	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.026	-0.014	9.960	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.008	-0.012	11.129	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.034	-0.061	13.393	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.015	0.006	9.009	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.069	-0.011	13.362	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.069	-0.023	15.764	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.054	0.001	18.740	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.871	0.942	19.858	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.061	0.053	13.409	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.055	0.007	17.115	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.091	-0.041	20.842	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.810	-0.891	18.825	0.048	0.048	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.958	0.998	18.682	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.053	-0.021	20.083	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.045	-0.035	22.393	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.021	0.000	19.058	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.010	0.003	22.236	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.035	-0.020	23.746	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.050	-0.017	24.019	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.006	-0.008	21.162	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.911	0.984	25.804	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.976	-0.978	28.446	0.040	0.040	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.045	-0.036	28.148	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.016	-0.003	29.805	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.866	-0.931	27.112	0.073	0.073	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.063	-0.019	21.119	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	-0.007	24.604	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.006	0.007	20.481	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.046	0.034	18.230	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.027	-0.006	20.684	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.047	0.009	21.350	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.060	-0.040	22.240	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.064	-0.035	19.020	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.801	-0.901	19.947	0.106	0.106	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.009	-0.011	15.986	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.037	-0.023	18.752	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.103	-0.035	20.101	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.033	0.008	21.658	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.020	0.000	23.549	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.034	-0.012	25.096	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.015	0.001	27.140	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.016	-0.044	29.467	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.024	0.012	31.507	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.027	-0.019	32.558	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.026	-0.004	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.006	-0.002	36.454	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.027	-0.001	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.056	0.016	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.079	0.020	41.963	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.017	-0.008	43.138	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.003	0.007	38.803	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.053	0.046	38.718	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.020	0.002	40.085	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.011	0.005	42.198	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.020	0.008	34.825	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.005	0.006	37.081	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.920	0.972	39.208	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.001	-0.008	39.349	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.007	0.011	35.659	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.015	37.406	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.008	-0.002	39.554	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.007	-0.009	37.318	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.091	-0.043	36.871	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.010	0.019	32.699	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.030	0.014	31.785	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.086	0.012	30.516	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.013	0.008	27.770	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.790	-0.900	27.393	0.057	0.057	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.036	-0.017	29.635	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.010	-0.005	30.817	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.029	0.029	26.749	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.007	0.013	29.703	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.018	-0.024	32.569	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.045	-0.003	30.589	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.055	0.011	30.818	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.033	-0.008	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.049	-0.043	33.907	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.001	-0.008	30.020	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.787	-0.882	34.567	0.043	0.043	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.057	-0.038	37.045	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.070	-0.045	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.847	-0.915	31.053	0.063	0.063	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.027	0.026	34.125	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.947	-0.973	34.829	0.046	0.046	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.012	0.013	29.813	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.001	0.000	29.233	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.010	-0.014	25.333	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.001	-0.003	25.876	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.003	0.014	18.008	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.018	-0.002	21.359	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.005	0.032	18.012	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.010	0.001	17.257	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.013	-0.031	16.440	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.031	0.016	12.813	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.805	0.888	13.646	-0.091	-0.091	0.000	0.000	0.000	0.000
264	A	264	TRP	0	-0.020	-0.022	17.979	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.015	-0.007	20.294	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.024	-0.045	15.850	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.015	0.007	14.901	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.042	0.016	13.852	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.072	-0.027	15.270	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.100	-0.053	17.806	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.037	0.021	12.341	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.004	0.020	14.006	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.038	0.003	10.740	0.016	0.016	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.050	-0.002	6.511	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.041	-0.030	9.147	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.012	0.017	11.392	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.013	-0.001	12.018	0.048	0.048	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.013	0.022	13.980	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.033	-0.020	16.375	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.000	0.027	19.085	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.025	0.002	22.315	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	-0.006	25.676	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.800	0.889	28.594	-0.058	-0.058	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.001	0.002	31.353	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.047	0.048	34.514	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.004	-0.004	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.059	-0.032	40.083	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.015	-0.006	42.809	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.008	-0.009	40.845	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.046	0.054	43.834	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.071	0.030	40.341	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.016	-0.025	40.502	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.078	-0.043	40.459	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.033	-0.033	35.172	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.001	-0.003	35.964	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.858	0.946	35.129	-0.032	-0.032	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.043	0.006	35.105	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.035	0.029	32.183	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.031	0.014	30.809	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.086	-0.039	30.190	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.043	0.029	29.463	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.044	0.019	25.681	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.899	0.957	25.436	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.042	-0.032	25.547	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.040	0.028	22.231	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.031	-0.035	21.222	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.097	-0.038	21.067	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	HIS	1	0.875	0.939	20.739	-0.054	-0.054	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.039	0.027	18.348	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.795	0.896	12.898	-0.079	-0.079	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.083	-0.052	13.665	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.786	0.854	8.252	-0.127	-0.127	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.080	0.046	12.283	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.772	-0.880	8.691	0.327	0.327	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.067	-0.026	11.645	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.012	-0.008	12.896	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.846	-0.935	13.318	0.355	0.355	0.000	0.000	0.000	0.000
318	A	318	GLN	0	-0.028	-0.022	11.492	0.015	0.015	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.874	-0.924	15.806	0.039	0.039	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.107	-0.062	18.502	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.034	-0.015	19.597	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.036	0.008	17.050	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.035	-0.026	17.590	0.020	0.020	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.009	-0.015	12.788	0.019	0.019	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.942	-0.964	13.488	0.313	0.313	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.071	-0.021	15.769	-0.032	-0.032	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.068	0.026	14.515	0.051	0.051	0.000	0.000	0.000	0.000
328	A	328	TYR	0	-0.015	-0.016	16.341	-0.043	-0.043	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.004	0.005	18.232	0.016	0.016	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.036	-0.035	14.532	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.036	0.037	20.429	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.005	0.003	23.957	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.006	-0.005	18.631	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.029	-0.005	23.899	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.021	-0.001	20.374	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.026	-0.010	24.031	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.039	-0.028	22.581	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.011	-0.019	25.087	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.052	-0.027	22.223	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.906	-0.938	27.197	0.030	0.030	0.000	0.000	0.000	0.000
341	A	341	SER	0	-0.011	0.004	27.852	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.006	0.010	26.583	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	HIS	0	0.058	0.016	28.911	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.011	-0.011	28.545	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.032	0.013	34.312	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.943	-0.964	37.942	0.009	0.009	0.000	0.000	0.000	0.000
347	A	347	CYS	0	-0.073	-0.027	36.147	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.038	0.000	36.886	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.015	-0.011	30.175	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.930	-0.955	32.158	0.013	0.013	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.019	-0.016	25.042	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.947	0.969	27.282	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.011	0.006	22.065	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.048	-0.031	22.522	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.015	0.001	18.577	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.040	-0.032	17.931	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.040	0.045	15.776	0.014	0.014	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.014	0.011	16.270	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.030	-0.007	18.652	0.012	0.012	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.864	-0.945	17.974	0.215	0.215	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.006	-0.006	21.652	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.050	-0.031	24.780	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.017	-0.015	22.533	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.017	-0.002	25.947	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	365	THR	0	0.045	0.005	25.500	0.005	0.005	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.001	0.003	27.584	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.927	0.970	28.083	-0.035	-0.035	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.025	0.025	29.586	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.018	-0.028	31.265	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	PRO	0	-0.021	0.007	33.915	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.014	-0.029	35.111	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	HIS	0	-0.037	-0.015	35.707	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.903	-0.945	36.693	0.025	0.025	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.038	-0.017	32.316	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	CYS	0	-0.022	-0.009	33.136	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.013	-0.001	31.174	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.807	-0.896	29.037	0.041	0.041	0.000	0.000	0.000	0.000
378	A	378	ILE	0	-0.002	-0.010	29.608	0.005	0.005	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.041	0.025	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.008	0.004	27.248	0.006	0.006	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.688	-0.784	23.548	0.090	0.090	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.057	-0.040	26.167	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.038	-0.001	25.015	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	SER	0	-0.062	-0.073	23.755	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.001	-0.014	25.766	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	PRO	0	-0.018	0.014	28.547	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	387	GLN	0	0.082	0.017	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.006	-0.008	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	HIS	0	0.049	0.025	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	390	TRP	0	0.019	0.005	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	GLN	0	-0.006	-0.009	33.829	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.023	0.008	37.395	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	HIS	0	-0.019	-0.008	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	CYS	0	-0.050	-0.015	35.007	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.955	-0.960	37.019	0.027	0.027	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.840	0.919	37.475	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	397	PHE	0	-0.001	0.003	31.850	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.048	-0.001	37.257	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.937	0.966	39.575	-0.026	-0.026	0.000	0.000	0.000	0.000
400	A	400	PHE	0	-0.002	0.002	37.949	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	PHE	0	0.024	-0.010	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.879	-0.918	40.936	0.024	0.024	0.000	0.000	0.000	0.000
403	A	403	GLN	0	-0.024	-0.018	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.065	-0.003	40.026	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.025	0.010	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.021	-0.001	45.759	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.937	0.947	42.575	-0.029	-0.029	0.000	0.000	0.000	0.000
408	A	408	PHE	0	0.020	0.029	46.763	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLN	0	0.078	0.045	48.834	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	GLN	0	-0.104	-0.032	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.063	-0.044	51.317	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.956	-0.989	53.246	0.017	0.017	0.000	0.000	0.000	0.000
413	A	413	GLN	0	-0.062	-0.044	49.945	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.814	-0.889	50.636	0.021	0.021	0.000	0.000	0.000	0.000
415	A	415	VAL	0	-0.017	-0.027	44.788	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ALA	0	-0.010	-0.009	46.763	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.932	0.974	48.606	-0.019	-0.019	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.006	-0.001	44.537	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.074	-0.026	41.965	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ALA	0	-0.002	-0.005	45.372	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.957	-0.959	47.477	0.023	0.023	0.000	0.000	0.000	0.000
422	A	422	PRO	0	-0.019	-0.030	46.269	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.016	-0.003	40.837	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ALA	0	-0.018	-0.001	42.692	0.000	0.000	0.000	0.000	0.000	0.000

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