FMO DATABASE

FMODB ID: LJKZ9

Calculation Name: 3P0S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P0S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8V0M6

Base Structure: X-ray

Registration Date: 2023-06-20

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	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6972402.570004
FMO2-HF: Nuclear repulsion	6809193.762932
FMO2-HF: Total energy	-163208.807071
FMO2-MP2: Total energy	-163686.445065

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-8.901	-6.395	5.962	-4.053	-4.413	-0.027

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / 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	45	ASP	-1	-0.795	-0.871	2.040	-10.319	-8.275	5.964	-3.987	-4.020	-0.027
4	A	46	GLY	0	-0.018	-0.013	4.310	1.016	1.200	-0.001	-0.023	-0.160	0.000
5	A	47	ARG	1	0.830	0.905	3.971	0.840	0.974	-0.001	-0.012	-0.121	0.000
6	A	48	GLN	0	-0.014	0.004	4.152	-0.241	-0.097	0.000	-0.031	-0.112	0.000
7	A	49	ASP	-1	-0.911	-0.956	6.242	0.066	0.066	0.000	0.000	0.000	0.000
8	A	50	ILE	0	-0.026	-0.018	9.295	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	51	PHE	0	-0.018	-0.021	11.991	0.037	0.037	0.000	0.000	0.000	0.000
10	A	52	SER	0	0.022	0.016	13.767	0.020	0.020	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.007	0.007	15.708	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	54	ALA	0	-0.021	-0.011	19.286	0.026	0.026	0.000	0.000	0.000	0.000
13	A	55	PRO	0	-0.017	-0.007	22.003	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	56	GLN	0	-0.006	0.002	25.644	0.002	0.002	0.000	0.000	0.000	0.000
15	A	57	PRO	0	0.049	0.006	27.661	0.006	0.006	0.000	0.000	0.000	0.000
16	A	58	ASN	0	0.040	0.043	29.463	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	59	GLN	0	-0.031	-0.013	32.699	0.002	0.002	0.000	0.000	0.000	0.000
18	A	60	HIS	0	0.015	-0.002	33.031	0.004	0.004	0.000	0.000	0.000	0.000
19	A	61	HIS	0	0.020	0.011	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	62	THR	0	-0.024	-0.016	39.723	0.002	0.002	0.000	0.000	0.000	0.000
21	A	63	LEU	0	-0.010	-0.004	42.296	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.005	-0.013	45.991	0.002	0.002	0.000	0.000	0.000	0.000
23	A	65	TYR	0	0.018	0.021	48.793	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	66	GLY	0	0.033	-0.004	52.480	0.002	0.002	0.000	0.000	0.000	0.000
25	A	67	LYS	1	0.802	0.915	55.901	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	68	SER	0	-0.023	-0.017	59.647	0.001	0.001	0.000	0.000	0.000	0.000
27	A	69	TYR	0	-0.018	-0.018	61.029	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	70	HIS	0	-0.027	-0.028	66.199	0.001	0.001	0.000	0.000	0.000	0.000
29	A	71	PHE	0	0.006	0.002	66.172	0.000	0.000	0.000	0.000	0.000	0.000
30	A	72	THR	0	-0.020	-0.014	71.370	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	ILE	0	0.008	0.026	72.440	0.000	0.000	0.000	0.000	0.000	0.000
32	A	74	THR	0	0.029	-0.005	75.758	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	ASN	0	-0.023	-0.013	78.510	0.000	0.000	0.000	0.000	0.000	0.000
34	A	76	GLY	0	0.068	0.022	80.880	0.000	0.000	0.000	0.000	0.000	0.000
35	A	77	LEU	0	0.012	0.013	81.564	0.001	0.001	0.000	0.000	0.000	0.000
36	A	78	PRO	0	0.001	-0.008	80.637	0.000	0.000	0.000	0.000	0.000	0.000
37	A	79	GLU	-1	-0.792	-0.848	81.271	0.018	0.018	0.000	0.000	0.000	0.000
38	A	80	PHE	0	0.022	0.005	81.103	0.001	0.001	0.000	0.000	0.000	0.000
39	A	81	ARG	1	0.860	0.934	78.133	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	82	HIS	0	0.075	0.044	80.997	0.001	0.001	0.000	0.000	0.000	0.000
41	A	83	LEU	0	-0.068	-0.025	75.736	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	84	ALA	0	0.055	0.038	79.000	0.001	0.001	0.000	0.000	0.000	0.000
43	A	85	THR	0	-0.031	-0.025	74.640	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	THR	0	0.029	0.002	73.979	0.000	0.000	0.000	0.000	0.000	0.000
45	A	87	ASN	0	-0.021	-0.030	72.196	0.000	0.000	0.000	0.000	0.000	0.000
46	A	88	SER	0	0.009	0.014	75.779	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	GLY	0	0.025	0.044	75.238	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	TYR	0	-0.004	-0.024	76.110	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	91	TYR	0	-0.018	-0.013	71.225	0.000	0.000	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.037	0.035	77.241	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	93	GLN	0	-0.034	-0.043	74.265	0.000	0.000	0.000	0.000	0.000	0.000
52	A	94	GLN	0	-0.018	-0.015	76.835	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	ARG	1	0.839	0.911	76.382	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	96	PHE	0	0.074	0.023	75.380	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	LYS	1	0.789	0.880	76.367	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	98	HIS	0	-0.027	-0.013	77.874	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	ILE	0	-0.019	0.001	71.913	0.000	0.000	0.000	0.000	0.000	0.000
58	A	100	HIS	0	0.037	0.015	72.017	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	GLY	0	0.013	0.008	68.079	0.001	0.001	0.000	0.000	0.000	0.000
60	A	102	ILE	0	0.023	0.013	63.545	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	103	PRO	0	0.041	0.028	63.867	0.001	0.001	0.000	0.000	0.000	0.000
62	A	104	TRP	0	-0.067	-0.049	56.588	0.000	0.000	0.000	0.000	0.000	0.000
63	A	105	GLU	-1	-0.740	-0.871	57.903	0.031	0.031	0.000	0.000	0.000	0.000
64	A	106	ARG	1	0.856	0.945	57.486	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	107	LEU	0	0.038	0.007	52.746	0.000	0.000	0.000	0.000	0.000	0.000
66	A	108	LEU	0	0.033	-0.001	56.504	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	MET	0	-0.021	0.023	59.372	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	110	TYR	0	-0.088	-0.046	55.232	0.000	0.000	0.000	0.000	0.000	0.000
69	A	111	VAL	0	-0.039	-0.016	53.212	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	SER	0	0.026	-0.014	56.282	0.000	0.000	0.000	0.000	0.000	0.000
71	A	113	GLU	-1	-0.727	-0.854	57.295	0.019	0.019	0.000	0.000	0.000	0.000
72	A	114	GLY	0	-0.009	-0.016	57.467	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	GLU	-1	-0.853	-0.922	53.823	0.024	0.024	0.000	0.000	0.000	0.000
74	A	116	LEU	0	0.002	0.006	52.725	0.001	0.001	0.000	0.000	0.000	0.000
75	A	117	LEU	0	0.000	-0.018	52.899	0.001	0.001	0.000	0.000	0.000	0.000
76	A	118	ARG	1	0.887	0.964	49.315	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	119	MET	0	0.032	0.037	48.352	0.001	0.001	0.000	0.000	0.000	0.000
78	A	120	PHE	0	0.053	0.018	48.310	0.002	0.002	0.000	0.000	0.000	0.000
79	A	121	ARG	1	0.834	0.915	49.058	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	122	ASP	-1	-0.844	-0.908	45.198	0.023	0.023	0.000	0.000	0.000	0.000
81	A	123	TYR	0	-0.010	0.009	41.710	0.001	0.001	0.000	0.000	0.000	0.000
82	A	124	THR	0	0.021	-0.012	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	125	SER	0	-0.029	-0.035	41.421	0.000	0.000	0.000	0.000	0.000	0.000
84	A	126	LEU	0	-0.001	0.008	43.183	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	LYS	1	0.824	0.904	42.649	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	128	VAL	0	0.017	0.013	45.669	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	GLU	-1	-0.823	-0.874	42.645	0.064	0.064	0.000	0.000	0.000	0.000
88	A	130	GLU	-1	-0.865	-0.940	46.160	0.052	0.052	0.000	0.000	0.000	0.000
89	A	131	VAL	0	0.002	0.025	49.236	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	132	VAL	0	-0.029	-0.021	52.696	0.001	0.001	0.000	0.000	0.000	0.000
91	A	133	CYS	0	-0.006	0.017	55.325	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.771	-0.844	58.412	0.031	0.031	0.000	0.000	0.000	0.000
93	A	135	VAL	0	0.055	0.029	61.531	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	136	TYR	0	-0.027	-0.047	60.956	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	SER	0	0.023	0.025	67.323	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	138	LEU	0	0.030	0.004	71.084	0.000	0.000	0.000	0.000	0.000	0.000
97	A	139	GLY	0	0.035	0.021	73.670	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	140	VAL	0	-0.054	-0.025	76.393	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	ARG	1	0.810	0.889	76.889	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	142	LEU	0	0.028	0.010	82.296	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	PRO	0	0.003	-0.008	85.661	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	PHE	0	0.007	0.003	88.556	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	VAL	0	0.042	0.022	91.516	0.000	0.000	0.000	0.000	0.000	0.000
104	A	146	THR	0	-0.010	0.000	91.833	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	SER	0	-0.019	-0.009	93.893	0.000	0.000	0.000	0.000	0.000	0.000
106	A	148	ALA	0	0.008	-0.006	93.917	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	THR	0	0.016	0.007	94.523	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	THR	0	0.018	0.025	93.055	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	SER	0	-0.035	-0.012	89.949	0.000	0.000	0.000	0.000	0.000	0.000
110	A	152	SER	0	0.053	0.015	88.561	0.000	0.000	0.000	0.000	0.000	0.000
111	A	153	VAL	0	-0.032	-0.007	83.423	0.000	0.000	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.034	0.004	84.592	0.000	0.000	0.000	0.000	0.000	0.000
113	A	155	ASN	0	0.022	0.019	85.982	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	ALA	0	0.021	-0.004	81.193	0.000	0.000	0.000	0.000	0.000	0.000
115	A	157	ASN	0	-0.032	-0.011	81.898	0.001	0.001	0.000	0.000	0.000	0.000
116	A	158	ALA	0	0.021	0.008	83.630	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	GLN	0	-0.003	0.002	81.286	0.001	0.001	0.000	0.000	0.000	0.000
118	A	160	TYR	0	0.005	-0.003	80.248	0.001	0.001	0.000	0.000	0.000	0.000
119	A	161	PRO	0	0.005	0.023	78.292	0.000	0.000	0.000	0.000	0.000	0.000
120	A	162	ILE	0	0.004	0.003	73.163	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	GLY	0	0.031	0.000	71.856	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	CYS	0	-0.064	-0.015	66.245	0.000	0.000	0.000	0.000	0.000	0.000
123	A	165	PHE	0	0.025	0.005	68.820	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	HIS	0	-0.040	-0.040	65.260	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	PHE	0	0.087	0.042	66.452	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	ASP	-1	-0.791	-0.891	63.858	0.034	0.034	0.000	0.000	0.000	0.000
127	A	169	GLU	-1	-0.841	-0.892	60.910	0.041	0.041	0.000	0.000	0.000	0.000
128	A	170	ALA	0	-0.052	-0.035	64.374	0.001	0.001	0.000	0.000	0.000	0.000
129	A	171	TYR	0	0.016	0.018	67.289	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	172	GLU	-1	-0.816	-0.879	67.925	0.029	0.029	0.000	0.000	0.000	0.000
131	A	173	THR	0	0.035	0.016	67.283	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	174	ASN	0	-0.100	-0.067	67.313	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	TYR	0	-0.022	-0.026	64.222	0.000	0.000	0.000	0.000	0.000	0.000
134	A	176	GLY	0	0.069	0.040	69.746	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ILE	0	0.024	-0.002	68.246	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	ASN	0	0.026	-0.002	69.653	0.001	0.001	0.000	0.000	0.000	0.000
137	A	179	ASN	0	-0.027	-0.010	72.087	0.000	0.000	0.000	0.000	0.000	0.000
138	A	180	VAL	0	0.024	0.008	65.350	0.000	0.000	0.000	0.000	0.000	0.000
139	A	181	ALA	0	-0.028	-0.007	67.502	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	ASP	-1	-0.821	-0.899	68.784	0.018	0.018	0.000	0.000	0.000	0.000
141	A	183	ILE	0	0.022	0.005	66.394	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	ILE	0	-0.011	-0.009	63.518	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	ASN	0	-0.036	-0.026	66.030	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	LYS	1	0.806	0.904	68.474	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	187	ALA	0	-0.005	0.005	64.295	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	LEU	0	-0.025	-0.005	61.571	0.000	0.000	0.000	0.000	0.000	0.000
147	A	189	GLY	0	0.013	0.014	65.191	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	190	THR	0	-0.061	-0.041	67.845	0.000	0.000	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.789	-0.866	66.980	0.011	0.011	0.000	0.000	0.000	0.000
150	A	192	TRP	0	-0.006	-0.017	69.150	0.000	0.000	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.813	0.896	67.191	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	194	ASN	0	0.009	0.001	70.559	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	ALA	0	-0.023	-0.017	66.354	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	196	THR	0	0.001	0.009	67.679	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	197	ARG	1	0.959	0.974	69.950	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	198	PRO	0	0.043	0.020	73.198	0.000	0.000	0.000	0.000	0.000	0.000
157	A	199	THR	0	0.011	-0.005	76.556	0.000	0.000	0.000	0.000	0.000	0.000
158	A	200	ALA	0	0.024	0.016	78.474	0.000	0.000	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.062	-0.011	76.374	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.007	-0.005	78.336	0.000	0.000	0.000	0.000	0.000	0.000
161	A	203	THR	0	-0.001	0.001	79.999	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	THR	0	-0.014	-0.009	80.221	0.000	0.000	0.000	0.000	0.000	0.000
163	A	205	ALA	0	0.005	0.002	82.298	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	TRP	0	0.021	0.003	77.208	0.000	0.000	0.000	0.000	0.000	0.000
165	A	207	SER	0	-0.006	-0.018	80.747	0.000	0.000	0.000	0.000	0.000	0.000
166	A	208	GLU	-1	-0.888	-0.934	79.881	0.010	0.010	0.000	0.000	0.000	0.000
167	A	209	GLN	0	-0.031	-0.006	79.520	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	PHE	0	-0.019	-0.017	74.714	0.000	0.000	0.000	0.000	0.000	0.000
169	A	211	PRO	0	-0.022	-0.006	74.846	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	ASN	0	-0.009	-0.035	70.219	0.001	0.001	0.000	0.000	0.000	0.000
171	A	213	ILE	0	0.024	0.035	71.457	0.000	0.000	0.000	0.000	0.000	0.000
172	A	214	SER	0	0.024	0.016	66.399	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.065	0.018	67.976	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	SER	0	-0.070	-0.035	64.630	0.001	0.001	0.000	0.000	0.000	0.000
175	A	217	SER	0	-0.092	-0.046	66.578	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	THR	0	0.003	0.007	69.593	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	219	SER	0	-0.028	-0.009	72.042	0.001	0.001	0.000	0.000	0.000	0.000
178	A	220	ARG	1	0.913	0.962	71.635	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	221	ASP	-1	-0.876	-0.930	73.852	0.017	0.017	0.000	0.000	0.000	0.000
180	A	222	ILE	0	0.010	0.008	69.863	0.000	0.000	0.000	0.000	0.000	0.000
181	A	223	ASN	0	0.030	0.005	73.827	0.000	0.000	0.000	0.000	0.000	0.000
182	A	224	ASN	0	-0.024	-0.022	68.679	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	225	PRO	0	0.003	0.016	71.914	0.001	0.001	0.000	0.000	0.000	0.000
184	A	226	VAL	0	-0.007	0.005	69.946	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	ILE	0	-0.057	-0.031	71.878	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	228	VAL	0	-0.006	0.000	71.632	0.001	0.001	0.000	0.000	0.000	0.000
187	A	229	ASP	-1	-0.835	-0.905	71.144	0.024	0.024	0.000	0.000	0.000	0.000
188	A	230	TYR	0	0.007	-0.016	73.249	0.001	0.001	0.000	0.000	0.000	0.000
189	A	231	SER	0	-0.017	-0.037	71.662	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	232	LEU	0	-0.080	-0.032	74.387	0.000	0.000	0.000	0.000	0.000	0.000
191	A	233	PRO	0	-0.010	0.008	73.313	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	234	TYR	0	-0.040	-0.024	72.749	0.000	0.000	0.000	0.000	0.000	0.000
193	A	235	PHE	0	-0.021	-0.021	78.547	0.000	0.000	0.000	0.000	0.000	0.000
194	A	236	GLU	-1	-0.883	-0.927	81.434	0.021	0.021	0.000	0.000	0.000	0.000
195	A	237	ASN	0	-0.060	-0.049	78.065	0.001	0.001	0.000	0.000	0.000	0.000
196	A	238	ASN	0	0.018	0.015	75.353	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	239	VAL	0	0.002	-0.007	77.068	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	PRO	0	-0.043	-0.005	74.670	0.000	0.000	0.000	0.000	0.000	0.000
199	A	241	LYS	1	0.970	0.975	77.603	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.834	-0.905	77.704	0.023	0.023	0.000	0.000	0.000	0.000
201	A	243	VAL	0	-0.021	-0.009	72.938	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	GLY	0	0.015	0.020	75.632	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	245	ILE	0	-0.043	-0.035	74.086	0.001	0.001	0.000	0.000	0.000	0.000
204	A	246	TYR	0	-0.025	-0.034	73.941	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	ASP	-1	-0.895	-0.935	73.165	0.027	0.027	0.000	0.000	0.000	0.000
206	A	248	TYR	0	-0.051	-0.028	67.938	0.001	0.001	0.000	0.000	0.000	0.000
207	A	249	VAL	0	-0.013	-0.012	70.334	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.864	-0.901	67.281	0.032	0.032	0.000	0.000	0.000	0.000
209	A	251	ILE	0	-0.011	-0.025	70.254	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	252	LYS	1	0.862	0.938	67.354	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	253	ASN	0	0.064	0.018	74.034	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	254	GLY	0	0.044	0.008	76.228	0.000	0.000	0.000	0.000	0.000	0.000
213	A	255	THR	0	-0.041	-0.021	77.296	0.000	0.000	0.000	0.000	0.000	0.000
214	A	256	THR	0	0.000	-0.009	76.430	0.000	0.000	0.000	0.000	0.000	0.000
215	A	257	ALA	0	-0.012	0.006	72.284	0.001	0.001	0.000	0.000	0.000	0.000
216	A	258	TYR	0	-0.005	0.007	72.974	0.000	0.000	0.000	0.000	0.000	0.000
217	A	259	GLY	0	0.067	0.027	69.064	0.000	0.000	0.000	0.000	0.000	0.000
218	A	260	LYS	1	0.750	0.862	59.639	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	261	CYS	0	-0.061	-0.021	65.936	0.000	0.000	0.000	0.000	0.000	0.000
220	A	262	TRP	0	0.046	0.008	64.009	0.000	0.000	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.778	-0.881	56.285	0.036	0.036	0.000	0.000	0.000	0.000
222	A	264	LYS	1	0.899	0.984	58.632	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	265	ARG	1	0.833	0.884	51.318	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	266	PHE	0	0.036	0.019	52.772	0.001	0.001	0.000	0.000	0.000	0.000
225	A	267	LYS	1	0.930	0.963	46.625	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	268	PRO	0	-0.012	0.021	48.531	0.002	0.002	0.000	0.000	0.000	0.000
227	A	269	THR	0	0.024	-0.004	45.755	0.000	0.000	0.000	0.000	0.000	0.000
228	A	270	ASN	0	-0.029	-0.043	45.327	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	GLY	0	0.060	0.045	47.330	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	272	LEU	0	-0.041	-0.022	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	273	LEU	0	-0.028	-0.010	47.640	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	274	TYR	0	-0.067	-0.054	45.703	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	275	ALA	0	-0.019	-0.025	43.824	0.003	0.003	0.000	0.000	0.000	0.000
234	A	276	GLU	-1	-0.762	-0.852	43.880	0.032	0.032	0.000	0.000	0.000	0.000
235	A	277	SER	0	-0.022	-0.027	40.828	0.003	0.003	0.000	0.000	0.000	0.000
236	A	278	THR	0	-0.051	-0.039	42.338	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	LEU	0	0.016	-0.001	40.686	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	LYS	1	0.811	0.927	44.581	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.042	0.023	47.395	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	ASN	0	-0.011	-0.014	48.202	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	283	VAL	0	0.060	0.024	51.787	0.001	0.001	0.000	0.000	0.000	0.000
242	A	284	VAL	0	0.019	0.004	54.325	0.001	0.001	0.000	0.000	0.000	0.000
243	A	285	THR	0	-0.028	-0.001	52.454	0.000	0.000	0.000	0.000	0.000	0.000
244	A	286	PRO	0	0.021	0.011	53.809	0.002	0.002	0.000	0.000	0.000	0.000
245	A	287	LEU	0	-0.009	-0.012	49.919	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	ALA	0	0.017	0.009	51.961	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	ALA	0	-0.010	0.006	49.734	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	GLN	0	0.004	-0.003	51.827	0.001	0.001	0.000	0.000	0.000	0.000
249	A	291	PRO	0	-0.007	-0.005	49.739	0.001	0.001	0.000	0.000	0.000	0.000
250	A	292	THR	0	0.029	0.012	47.037	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	293	ASN	0	0.020	-0.002	45.853	0.000	0.000	0.000	0.000	0.000	0.000
252	A	294	ILE	0	-0.031	-0.005	41.813	0.003	0.003	0.000	0.000	0.000	0.000
253	A	295	MET	0	-0.018	-0.005	43.846	0.000	0.000	0.000	0.000	0.000	0.000
254	A	296	THR	0	0.017	0.001	39.105	0.002	0.002	0.000	0.000	0.000	0.000
255	A	297	PRO	0	-0.012	-0.001	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	298	ILE	0	0.011	0.006	40.036	0.004	0.004	0.000	0.000	0.000	0.000
257	A	299	PRO	0	0.027	0.007	39.812	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	300	GLY	0	0.053	0.044	42.836	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	301	LEU	0	-0.072	-0.034	42.963	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	302	GLU	-1	-0.710	-0.849	47.096	0.044	0.044	0.000	0.000	0.000	0.000
261	A	303	ASN	0	-0.035	-0.019	50.491	0.001	0.001	0.000	0.000	0.000	0.000
262	A	304	GLY	0	0.013	-0.001	53.581	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	305	TYR	0	-0.028	-0.010	56.420	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	306	PHE	0	-0.019	-0.013	56.631	0.001	0.001	0.000	0.000	0.000	0.000
265	A	307	MET	0	-0.015	0.009	59.985	0.000	0.000	0.000	0.000	0.000	0.000
266	A	308	SER	0	-0.035	-0.004	62.279	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	309	ASN	0	0.009	0.005	65.445	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.746	-0.884	66.684	0.030	0.030	0.000	0.000	0.000	0.000
269	A	311	GLN	0	-0.027	-0.014	67.107	0.001	0.001	0.000	0.000	0.000	0.000
270	A	312	ILE	0	-0.037	-0.023	60.870	0.000	0.000	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.909	0.959	63.041	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	314	GLU	-1	-0.792	-0.888	59.533	0.038	0.038	0.000	0.000	0.000	0.000
273	A	315	ARG	1	0.841	0.907	54.609	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	316	ARG	1	0.861	0.901	61.314	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	317	ASP	-1	-0.846	-0.908	64.155	0.028	0.028	0.000	0.000	0.000	0.000
276	A	318	LEU	0	-0.048	-0.010	62.201	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	319	THR	0	-0.011	-0.027	65.972	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	320	THR	0	-0.011	0.010	68.279	0.000	0.000	0.000	0.000	0.000	0.000
279	A	321	SER	0	-0.049	-0.042	65.931	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	322	VAL	0	0.010	0.029	60.845	0.001	0.001	0.000	0.000	0.000	0.000
281	A	323	PRO	0	0.030	0.019	60.123	0.001	0.001	0.000	0.000	0.000	0.000
282	A	324	PRO	0	-0.044	-0.006	55.868	0.000	0.000	0.000	0.000	0.000	0.000
283	A	325	VAL	0	0.004	-0.020	52.000	0.001	0.001	0.000	0.000	0.000	0.000
284	A	326	ALA	0	-0.021	0.007	48.881	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	327	LEU	0	-0.019	-0.005	48.433	0.001	0.001	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.009	-0.019	43.574	0.000	0.000	0.000	0.000	0.000	0.000
287	A	329	ALA	0	-0.004	0.002	45.118	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	330	THR	0	0.009	0.001	46.170	0.000	0.000	0.000	0.000	0.000	0.000
289	A	331	LYS	1	0.851	0.939	46.199	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	332	LEU	0	-0.030	-0.012	49.120	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	333	ASN	0	0.000	-0.010	51.991	0.000	0.000	0.000	0.000	0.000	0.000
292	A	334	GLN	0	-0.013	0.000	53.234	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	335	SER	0	0.032	0.006	55.520	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.039	0.003	57.745	0.001	0.001	0.000	0.000	0.000	0.000
295	A	337	SER	0	0.043	0.009	58.746	0.000	0.000	0.000	0.000	0.000	0.000
296	A	338	ASN	0	-0.018	0.023	57.966	0.000	0.000	0.000	0.000	0.000	0.000
297	A	339	ASN	0	0.022	0.007	54.690	0.002	0.002	0.000	0.000	0.000	0.000
298	A	340	LEU	0	0.003	-0.004	56.543	0.001	0.001	0.000	0.000	0.000	0.000
299	A	341	ASN	0	-0.068	-0.043	59.219	0.000	0.000	0.000	0.000	0.000	0.000
300	A	342	ALA	0	0.018	0.011	54.435	0.001	0.001	0.000	0.000	0.000	0.000
301	A	343	PHE	0	-0.033	-0.034	55.718	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	344	VAL	0	-0.022	-0.023	52.299	0.001	0.001	0.000	0.000	0.000	0.000
303	A	345	ASP	-1	-0.795	-0.894	51.815	0.041	0.041	0.000	0.000	0.000	0.000
304	A	346	TYR	0	-0.022	-0.024	50.339	0.001	0.001	0.000	0.000	0.000	0.000
305	A	347	MET	0	-0.010	0.020	52.048	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	348	GLY	0	0.052	0.030	53.023	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	349	TYR	0	-0.047	-0.024	47.547	0.000	0.000	0.000	0.000	0.000	0.000
308	A	350	ASN	0	-0.011	-0.007	46.673	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	351	TYR	0	0.042	0.021	39.957	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	352	PHE	0	0.017	0.008	37.968	0.000	0.000	0.000	0.000	0.000	0.000
311	A	353	GLY	0	0.014	0.008	39.769	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	354	GLU	-1	-0.785	-0.863	40.763	0.065	0.065	0.000	0.000	0.000	0.000
313	A	355	GLN	0	0.022	-0.009	43.866	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	356	LYS	1	0.780	0.888	43.858	-0.066	-0.066	0.000	0.000	0.000	0.000
315	A	357	CYS	0	-0.046	-0.027	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	358	ALA	0	0.088	0.048	51.331	0.001	0.001	0.000	0.000	0.000	0.000
317	A	359	PRO	0	0.003	-0.007	50.407	0.001	0.001	0.000	0.000	0.000	0.000
318	A	360	GLN	0	-0.049	-0.028	53.069	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	361	SER	0	-0.031	-0.010	55.218	0.000	0.000	0.000	0.000	0.000	0.000
320	A	362	MET	0	-0.031	0.004	55.913	0.000	0.000	0.000	0.000	0.000	0.000
321	A	363	PRO	0	-0.016	-0.013	57.529	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	364	LYS	1	0.875	0.954	60.674	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	365	PHE	0	-0.024	-0.029	61.677	0.001	0.001	0.000	0.000	0.000	0.000
324	A	366	MET	0	-0.013	0.017	64.378	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	367	ILE	0	0.008	0.003	67.532	0.001	0.001	0.000	0.000	0.000	0.000
326	A	368	GLY	0	0.002	-0.006	70.187	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	369	PHE	0	-0.011	0.001	73.979	0.000	0.000	0.000	0.000	0.000	0.000
328	A	370	VAL	0	-0.003	0.003	76.915	0.000	0.000	0.000	0.000	0.000	0.000
329	A	371	ASN	0	-0.022	-0.021	79.292	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	372	ILE	0	0.072	0.048	82.509	0.000	0.000	0.000	0.000	0.000	0.000
331	A	373	ARG	1	0.827	0.894	85.461	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	374	ASN	0	-0.006	-0.008	88.904	0.000	0.000	0.000	0.000	0.000	0.000
333	A	375	GLU	-1	-0.872	-0.938	92.361	0.014	0.014	0.000	0.000	0.000	0.000
334	A	376	ASP	-1	-0.814	-0.871	94.845	0.014	0.014	0.000	0.000	0.000	0.000
335	A	377	ASN	0	-0.059	-0.028	92.498	0.000	0.000	0.000	0.000	0.000	0.000
336	A	378	SER	0	-0.034	-0.023	91.452	0.001	0.001	0.000	0.000	0.000	0.000
337	A	379	LEU	0	-0.035	-0.022	84.266	0.000	0.000	0.000	0.000	0.000	0.000
338	A	380	LEU	0	0.020	0.020	86.477	0.000	0.000	0.000	0.000	0.000	0.000
339	A	381	ASN	0	-0.048	-0.028	85.029	0.001	0.001	0.000	0.000	0.000	0.000
340	A	382	ALA	0	0.005	0.014	82.030	0.000	0.000	0.000	0.000	0.000	0.000
341	A	383	LYS	1	0.907	0.946	77.998	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	384	TRP	0	-0.001	-0.005	71.626	0.000	0.000	0.000	0.000	0.000	0.000
343	A	385	ASP	-1	-0.801	-0.880	74.251	0.017	0.017	0.000	0.000	0.000	0.000
344	A	386	ILE	0	-0.009	-0.004	69.346	0.001	0.001	0.000	0.000	0.000	0.000
345	A	387	LEU	0	0.024	0.021	66.954	0.000	0.000	0.000	0.000	0.000	0.000
346	A	388	ILE	0	-0.012	-0.006	63.021	0.001	0.001	0.000	0.000	0.000	0.000
347	A	389	LYS	1	0.890	0.948	59.832	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	390	THR	0	-0.022	-0.034	58.206	0.001	0.001	0.000	0.000	0.000	0.000
349	A	391	ARG	1	0.853	0.909	53.230	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	392	ILE	0	0.002	0.009	50.564	0.001	0.001	0.000	0.000	0.000	0.000
351	A	393	ARG	1	0.873	0.926	44.052	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	394	LEU	0	0.017	0.007	46.137	0.001	0.001	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.004	-0.027	39.491	0.000	0.000	0.000	0.000	0.000	0.000
354	A	396	GLY	0	0.008	0.015	41.840	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.015	0.000	35.909	0.003	0.003	0.000	0.000	0.000	0.000
356	A	398	GLN	0	0.011	-0.016	37.533	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	399	SER	0	0.000	0.002	35.311	0.001	0.001	0.000	0.000	0.000	0.000
358	A	400	THR	0	0.005	-0.029	32.991	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	401	ARG	1	0.848	0.940	24.400	-0.112	-0.112	0.000	0.000	0.000	0.000
360	A	402	GLU	-1	-0.813	-0.896	29.523	0.083	0.083	0.000	0.000	0.000	0.000
361	A	403	TRP	0	-0.030	-0.011	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	404	VAL	0	0.028	0.009	31.593	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	405	ALA	0	-0.012	0.001	34.689	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	406	ARG	1	0.957	0.968	36.993	0.000	0.000	0.000	0.000	0.000	0.000
365	A	407	THR	0	-0.045	-0.023	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	408	ASP	-1	-0.886	-0.945	43.047	0.013	0.013	0.000	0.000	0.000	0.000
367	A	409	ARG	1	0.850	0.921	44.211	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	410	ILE	0	0.012	0.022	42.448	0.000	0.000	0.000	0.000	0.000	0.000
369	A	411	PRO	0	-0.019	0.015	37.810	0.000	0.000	0.000	0.000	0.000	0.000
370	A	412	PRO	0	0.027	0.037	39.827	0.003	0.003	0.000	0.000	0.000	0.000
371	A	413	GLN	0	-0.052	-0.020	34.841	0.001	0.001	0.000	0.000	0.000	0.000
372	A	414	TYR	0	0.013	0.009	37.367	0.001	0.001	0.000	0.000	0.000	0.000
373	A	415	PHE	0	0.017	0.013	30.487	0.000	0.000	0.000	0.000	0.000	0.000
374	A	416	THR	0	0.018	-0.012	30.281	0.002	0.002	0.000	0.000	0.000	0.000
375	A	417	SER	0	-0.010	-0.008	32.992	0.005	0.005	0.000	0.000	0.000	0.000
376	A	418	GLN	0	-0.014	0.019	36.292	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	419	TYR	0	0.019	0.008	39.298	0.003	0.003	0.000	0.000	0.000	0.000
378	A	420	THR	0	-0.027	-0.027	42.713	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	421	GLN	0	0.055	0.010	46.139	0.000	0.000	0.000	0.000	0.000	0.000
380	A	422	PHE	0	0.009	0.024	49.823	0.000	0.000	0.000	0.000	0.000	0.000
381	A	423	ARG	1	0.858	0.929	48.773	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	424	TYR	0	0.036	0.016	54.617	0.001	0.001	0.000	0.000	0.000	0.000
383	A	425	PRO	0	0.016	-0.001	53.516	0.000	0.000	0.000	0.000	0.000	0.000
384	A	426	ASN	0	-0.011	-0.018	53.894	0.000	0.000	0.000	0.000	0.000	0.000
385	A	427	ILE	0	0.011	0.002	49.432	0.000	0.000	0.000	0.000	0.000	0.000
386	A	428	ASN	0	-0.024	-0.025	53.892	0.000	0.000	0.000	0.000	0.000	0.000
387	A	429	GLU	-1	-0.840	-0.881	57.063	0.022	0.022	0.000	0.000	0.000	0.000
388	A	430	THR	0	-0.039	-0.028	57.525	0.000	0.000	0.000	0.000	0.000	0.000
389	A	431	PRO	0	-0.040	-0.026	54.851	0.001	0.001	0.000	0.000	0.000	0.000
390	A	432	LEU	0	0.023	0.017	55.994	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	433	LEU	0	-0.023	-0.003	56.944	0.001	0.001	0.000	0.000	0.000	0.000
392	A	434	ARG	1	0.890	0.929	56.924	-0.035	-0.035	0.000	0.000	0.000	0.000
393	A	435	SER	0	0.003	-0.025	59.626	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	436	LEU	0	-0.027	-0.024	62.739	0.000	0.000	0.000	0.000	0.000	0.000
395	A	437	GLY	0	0.037	0.030	64.799	0.000	0.000	0.000	0.000	0.000	0.000
396	A	438	THR	0	-0.055	-0.043	61.842	0.000	0.000	0.000	0.000	0.000	0.000
397	A	439	PHE	0	0.042	0.020	64.193	0.000	0.000	0.000	0.000	0.000	0.000
398	A	440	LYS	1	0.745	0.878	60.974	-0.035	-0.035	0.000	0.000	0.000	0.000
399	A	441	LEU	0	0.034	0.026	62.388	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	442	PRO	0	0.093	0.042	63.355	0.001	0.001	0.000	0.000	0.000	0.000
401	A	443	THR	0	-0.062	-0.044	59.420	0.002	0.002	0.000	0.000	0.000	0.000
402	A	444	LYS	1	0.866	0.924	59.301	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	445	ARG	1	0.880	0.956	53.901	-0.046	-0.046	0.000	0.000	0.000	0.000
404	A	446	PRO	0	0.022	0.017	56.785	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	447	GLY	0	0.023	0.014	59.997	0.000	0.000	0.000	0.000	0.000	0.000
406	A	448	MET	0	-0.055	-0.048	55.830	0.001	0.001	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.780	-0.838	61.238	0.026	0.026	0.000	0.000	0.000	0.000
408	A	450	SER	0	0.008	0.000	61.516	0.001	0.001	0.000	0.000	0.000	0.000
409	A	451	ARG	1	0.819	0.883	62.679	-0.025	-0.025	0.000	0.000	0.000	0.000
410	A	452	ILE	0	0.004	0.030	61.286	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	453	ALA	0	0.043	0.012	64.474	0.001	0.001	0.000	0.000	0.000	0.000
412	A	454	ALA	0	-0.009	0.007	66.525	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:43:ALA)