FMO DATABASE

FMODB ID: KGYV3

Calculation Name: 2J42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J42

Chain ID: A

ChEMBL ID:

UniProt ID: O86171

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	516
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9686653.702538
FMO2-HF: Nuclear repulsion	9484368.087374
FMO2-HF: Total energy	-202285.615164
FMO2-MP2: Total energy	-202875.988483

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:18:PHE)

Summations of interaction energy for fragment #1(A:18:PHE)

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.
-10.44	-1.221	2.138	-3.382	-7.975	0.002

Interaction energy analysis for fragmet #1(A:18:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.018

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	20	ILE	0	-0.024	-0.002	2.865	-2.606	-0.108	0.102	-0.843	-1.756	0.002
4	A	21	ASN	0	-0.045	-0.029	2.227	-1.940	0.393	0.908	-1.172	-2.068	-0.008
5	A	22	GLY	0	0.097	0.054	4.161	0.392	0.528	0.001	-0.056	-0.081	0.000
6	A	23	LEU	0	-0.020	0.008	7.921	0.094	0.094	0.000	0.000	0.000	0.000
7	A	24	MET	0	-0.012	0.023	9.919	0.018	0.018	0.000	0.000	0.000	0.000
8	A	25	GLY	0	0.036	0.001	12.763	0.052	0.052	0.000	0.000	0.000	0.000
9	A	26	TYR	0	-0.052	0.000	15.891	0.008	0.008	0.000	0.000	0.000	0.000
10	A	27	TYR	0	0.055	0.038	17.059	0.008	0.008	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.013	-0.021	22.331	0.010	0.010	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.797	-0.907	25.829	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	30	ASN	0	-0.025	-0.010	28.934	0.007	0.007	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.844	-0.927	29.701	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	32	PHE	0	-0.038	-0.036	30.363	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	33	PHE	0	0.003	0.004	26.016	0.000	0.000	0.000	0.000	0.000	0.000
17	A	34	ASN	0	-0.047	-0.018	27.099	0.009	0.009	0.000	0.000	0.000	0.000
18	A	35	LEU	0	0.015	0.005	21.450	0.006	0.006	0.000	0.000	0.000	0.000
19	A	36	ASN	0	-0.023	-0.011	23.661	0.015	0.015	0.000	0.000	0.000	0.000
20	A	37	ILE	0	-0.035	-0.019	19.364	0.013	0.013	0.000	0.000	0.000	0.000
21	A	38	ILE	0	-0.047	-0.011	15.495	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	39	SER	0	0.035	0.036	14.608	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	40	PRO	0	-0.001	-0.021	10.059	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	41	THR	0	-0.063	-0.046	11.387	0.100	0.100	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.001	-0.001	7.559	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.852	-0.953	9.038	-0.798	-0.798	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.058	0.038	11.476	0.052	0.052	0.000	0.000	0.000	0.000
28	A	45	ASN	0	-0.053	-0.046	14.554	0.098	0.098	0.000	0.000	0.000	0.000
29	A	46	LEU	0	-0.010	0.013	15.119	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	47	THR	0	-0.074	-0.045	16.922	0.061	0.061	0.000	0.000	0.000	0.000
31	A	48	PHE	0	0.079	0.022	17.695	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	49	SER	0	0.011	0.011	20.013	0.021	0.021	0.000	0.000	0.000	0.000
33	A	50	LYS	1	1.013	1.000	22.278	0.041	0.041	0.000	0.000	0.000	0.000
34	A	51	GLU	-1	-1.071	-1.040	23.270	0.015	0.015	0.000	0.000	0.000	0.000
35	A	52	ASP	-1	-0.896	-0.938	19.902	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	53	ILE	0	0.085	0.049	22.174	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	54	ASN	0	-0.075	-0.039	24.900	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.028	-0.026	24.822	0.009	0.009	0.000	0.000	0.000	0.000
39	A	56	ILE	0	0.033	0.037	25.437	0.004	0.004	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.078	0.031	28.244	0.004	0.004	0.000	0.000	0.000	0.000
41	A	58	GLY	0	0.053	0.022	31.364	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	59	ASN	0	-0.017	0.008	30.212	0.003	0.003	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.721	0.857	27.918	0.036	0.036	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.061	-0.022	27.865	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	62	ILE	0	0.043	0.030	24.239	0.003	0.003	0.000	0.000	0.000	0.000
46	A	63	LYS	1	0.773	0.896	27.533	0.081	0.081	0.000	0.000	0.000	0.000
47	A	64	SER	0	-0.029	-0.011	26.957	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	65	ALA	0	0.031	-0.001	21.559	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	66	ARG	1	0.863	0.918	21.157	0.198	0.198	0.000	0.000	0.000	0.000
50	A	67	TRP	0	0.011	0.021	15.841	0.005	0.005	0.000	0.000	0.000	0.000
51	A	68	ILE	0	-0.027	-0.004	15.847	0.017	0.017	0.000	0.000	0.000	0.000
52	A	69	GLY	0	0.019	-0.007	12.919	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	70	LEU	0	-0.021	0.010	11.500	0.085	0.085	0.000	0.000	0.000	0.000
54	A	71	ILE	0	0.042	0.006	12.258	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	72	LYS	1	0.842	0.943	6.807	1.438	1.438	0.000	0.000	0.000	0.000
56	A	73	PRO	0	-0.005	0.022	12.403	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	74	SER	0	0.026	-0.016	13.894	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.021	-0.034	15.445	0.034	0.034	0.000	0.000	0.000	0.000
59	A	76	THR	0	-0.016	0.003	19.219	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	77	GLY	0	0.012	0.022	21.944	0.018	0.018	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.954	-0.976	23.128	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	79	TYR	0	-0.013	-0.014	18.935	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	80	ILE	0	0.016	0.008	23.118	0.009	0.009	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.006	0.005	19.111	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	82	SER	0	-0.025	-0.009	22.481	0.026	0.026	0.000	0.000	0.000	0.000
66	A	83	THR	0	0.022	-0.005	21.863	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	84	ASN	0	0.011	0.023	24.361	0.005	0.005	0.000	0.000	0.000	0.000
68	A	85	SER	0	0.013	-0.023	26.855	0.014	0.014	0.000	0.000	0.000	0.000
69	A	86	PRO	0	-0.028	0.002	27.355	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	87	ASN	0	0.015	0.026	28.476	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	88	CYS	0	0.041	0.006	24.895	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	89	ARG	1	0.810	0.908	25.861	0.165	0.165	0.000	0.000	0.000	0.000
73	A	90	VAL	0	0.007	-0.018	21.189	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.807	-0.879	22.404	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	92	LEU	0	0.013	0.023	19.234	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.050	-0.035	20.337	0.002	0.002	0.000	0.000	0.000	0.000
77	A	94	GLY	0	0.043	0.021	23.587	0.006	0.006	0.000	0.000	0.000	0.000
78	A	95	GLU	-1	-0.894	-0.925	26.063	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	96	ILE	0	-0.032	-0.020	26.072	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	97	PHE	0	0.036	-0.001	25.248	0.005	0.005	0.000	0.000	0.000	0.000
81	A	98	ASN	0	0.021	0.007	22.570	0.009	0.009	0.000	0.000	0.000	0.000
82	A	99	LEU	0	-0.087	-0.041	26.639	0.012	0.012	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.004	-0.014	28.961	0.004	0.004	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.039	-0.011	30.102	0.002	0.002	0.000	0.000	0.000	0.000
85	A	102	ASN	0	0.015	0.012	29.790	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	103	THR	0	-0.045	-0.006	30.864	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	104	SER	0	-0.001	-0.001	27.921	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.074	-0.047	29.731	0.013	0.013	0.000	0.000	0.000	0.000
89	A	106	THR	0	-0.043	-0.014	27.047	0.000	0.000	0.000	0.000	0.000	0.000
90	A	107	VAL	0	0.113	0.039	23.069	0.000	0.000	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.045	-0.012	24.043	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	109	LEU	0	0.003	0.018	18.127	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	110	ILE	0	0.028	-0.002	20.157	0.009	0.009	0.000	0.000	0.000	0.000
94	A	111	GLN	0	-0.021	0.012	14.225	0.000	0.000	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.009	0.009	15.269	0.029	0.029	0.000	0.000	0.000	0.000
96	A	113	ASN	0	-0.111	-0.052	16.204	0.033	0.033	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.024	-0.006	12.413	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	115	TYR	0	-0.003	-0.010	15.284	0.044	0.044	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.896	-0.954	16.200	-0.332	-0.332	0.000	0.000	0.000	0.000
100	A	117	ILE	0	-0.025	-0.010	14.507	0.029	0.029	0.000	0.000	0.000	0.000
101	A	118	ARG	1	0.795	0.851	18.001	0.210	0.210	0.000	0.000	0.000	0.000
102	A	119	ILE	0	-0.013	-0.005	17.961	0.005	0.005	0.000	0.000	0.000	0.000
103	A	120	GLU	-1	-0.843	-0.880	21.430	-0.164	-0.164	0.000	0.000	0.000	0.000
104	A	121	GLN	0	0.059	0.018	24.152	0.006	0.006	0.000	0.000	0.000	0.000
105	A	122	LEU	0	-0.039	-0.030	26.142	0.004	0.004	0.000	0.000	0.000	0.000
106	A	123	MET	0	0.027	0.041	28.972	0.007	0.007	0.000	0.000	0.000	0.000
107	A	124	SER	0	0.016	0.007	31.173	0.002	0.002	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.915	-0.952	34.459	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	126	ASN	0	-0.003	0.007	30.505	0.002	0.002	0.000	0.000	0.000	0.000
110	A	127	GLN	0	-0.004	-0.018	33.413	0.005	0.005	0.000	0.000	0.000	0.000
111	A	128	LEU	0	-0.048	-0.010	29.276	0.005	0.005	0.000	0.000	0.000	0.000
112	A	129	LEU	0	0.077	0.027	31.252	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.806	0.894	28.938	0.032	0.032	0.000	0.000	0.000	0.000
114	A	131	ASN	0	0.031	0.023	26.725	0.004	0.004	0.000	0.000	0.000	0.000
115	A	132	TYR	0	0.083	0.032	23.693	0.002	0.002	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.843	-0.916	22.707	-0.193	-0.193	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.075	-0.063	22.249	0.000	0.000	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.014	0.010	20.038	0.010	0.010	0.000	0.000	0.000	0.000
119	A	136	LYS	1	0.870	0.946	19.769	0.155	0.155	0.000	0.000	0.000	0.000
120	A	137	LEU	0	0.026	0.011	16.632	0.024	0.024	0.000	0.000	0.000	0.000
121	A	138	TYR	0	-0.078	-0.070	18.228	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	139	TRP	0	-0.002	-0.024	15.421	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.909	-0.950	20.788	-0.158	-0.158	0.000	0.000	0.000	0.000
124	A	141	THR	0	0.002	0.002	21.979	0.007	0.007	0.000	0.000	0.000	0.000
125	A	142	SER	0	0.010	0.000	23.987	0.008	0.008	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.925	-0.945	24.609	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	144	ILE	0	-0.007	0.006	25.555	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.063	-0.051	20.511	0.006	0.006	0.000	0.000	0.000	0.000
129	A	146	LYS	1	0.925	0.974	22.209	0.160	0.160	0.000	0.000	0.000	0.000
130	A	147	GLU	-1	-0.942	-0.983	16.542	-0.264	-0.264	0.000	0.000	0.000	0.000
131	A	148	ILE	0	-0.094	-0.029	15.007	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	149	ILE	0	0.012	0.012	13.124	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	150	PRO	0	0.114	0.065	10.394	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	151	SER	0	0.045	-0.011	6.338	0.083	0.083	0.000	0.000	0.000	0.000
135	A	152	GLU	-1	-0.961	-0.974	6.476	-1.372	-1.372	0.000	0.000	0.000	0.000
136	A	153	VAL	0	-0.029	-0.005	7.768	0.035	0.035	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.033	0.010	9.539	0.112	0.112	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.065	-0.011	7.170	-0.332	-0.332	0.000	0.000	0.000	0.000
139	A	156	LYS	1	0.874	0.967	6.246	0.794	0.794	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.026	0.006	9.280	0.067	0.067	0.000	0.000	0.000	0.000
141	A	158	ASN	0	-0.034	-0.041	9.074	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	159	TYR	0	0.035	-0.011	11.086	0.006	0.006	0.000	0.000	0.000	0.000
143	A	160	SER	0	-0.053	-0.006	11.647	0.030	0.030	0.000	0.000	0.000	0.000
144	A	161	ASN	0	0.022	-0.012	13.313	0.002	0.002	0.000	0.000	0.000	0.000
145	A	162	THR	0	0.000	0.023	17.042	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.007	-0.003	19.507	0.003	0.003	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.979	-0.985	21.815	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.931	0.946	27.622	0.077	0.077	0.000	0.000	0.000	0.000
149	A	187	ASP	-1	-0.786	-0.883	21.699	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	188	THR	0	-0.061	-0.041	24.822	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	189	ASH	0	-0.058	-0.048	21.445	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	ARG	1	0.801	0.900	20.870	0.154	0.154	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.823	-0.950	17.158	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	192	GLY	0	-0.029	0.005	16.695	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	193	ILE	0	-0.017	-0.007	17.194	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	194	PRO	0	-0.004	0.007	20.479	0.008	0.008	0.000	0.000	0.000	0.000
157	A	195	ASP	-1	-0.736	-0.868	24.265	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	196	GLU	-1	-0.990	-1.000	26.445	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	197	TRP	0	0.013	-0.014	20.347	0.003	0.003	0.000	0.000	0.000	0.000
160	A	198	GLU	-1	-0.781	-0.866	20.982	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	199	ILE	0	-0.024	-0.005	24.203	0.010	0.010	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.107	-0.050	27.798	0.004	0.004	0.000	0.000	0.000	0.000
163	A	201	GLY	0	0.033	0.000	24.594	0.008	0.008	0.000	0.000	0.000	0.000
164	A	202	TYR	0	-0.012	-0.020	17.631	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	203	THR	0	-0.061	-0.030	20.741	0.009	0.009	0.000	0.000	0.000	0.000
166	A	204	VAL	0	0.031	-0.008	15.154	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	205	MET	0	0.002	0.036	17.278	0.023	0.023	0.000	0.000	0.000	0.000
168	A	206	ASN	0	-0.004	-0.003	12.859	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	207	GLN	0	-0.005	-0.029	15.263	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	208	LYN	0	0.038	0.040	15.061	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	209	ALA	0	0.000	-0.009	17.102	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	210	VAL	0	0.080	0.043	20.667	0.012	0.012	0.000	0.000	0.000	0.000
173	A	211	ALA	0	-0.044	-0.022	23.888	0.006	0.006	0.000	0.000	0.000	0.000
174	A	212	TRP	0	-0.027	-0.014	25.720	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	213	ASP	-1	-0.955	-0.991	28.542	0.005	0.005	0.000	0.000	0.000	0.000
176	A	214	ASP	-1	-0.825	-0.917	30.098	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.827	0.900	27.481	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	216	PHE	0	0.024	0.013	23.294	0.007	0.007	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.030	0.024	26.493	0.008	0.008	0.000	0.000	0.000	0.000
180	A	218	ALA	0	-0.035	-0.009	27.636	0.008	0.008	0.000	0.000	0.000	0.000
181	A	219	ASN	0	-0.067	-0.040	25.047	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	220	GLY	0	0.042	0.042	25.425	0.012	0.012	0.000	0.000	0.000	0.000
183	A	221	TYR	0	-0.045	-0.029	21.052	0.009	0.009	0.000	0.000	0.000	0.000
184	A	222	LYS	1	0.925	0.971	17.685	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.907	0.975	21.040	0.007	0.007	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.015	0.002	16.152	0.024	0.024	0.000	0.000	0.000	0.000
187	A	225	VAL	0	0.000	-0.009	21.630	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	226	SER	0	0.002	-0.018	20.800	0.007	0.007	0.000	0.000	0.000	0.000
189	A	227	ASN	0	0.020	0.010	22.540	0.002	0.002	0.000	0.000	0.000	0.000
190	A	228	PRO	0	0.069	0.049	23.203	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.008	-0.023	25.182	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	230	LYS	1	0.755	0.869	22.533	0.030	0.030	0.000	0.000	0.000	0.000
193	A	231	PRO	0	0.070	0.055	18.785	0.003	0.003	0.000	0.000	0.000	0.000
194	A	232	CYS	0	0.047	0.026	16.779	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	233	THR	0	-0.048	-0.022	18.631	0.013	0.013	0.000	0.000	0.000	0.000
196	A	234	ALA	0	-0.017	-0.017	18.080	0.006	0.006	0.000	0.000	0.000	0.000
197	A	235	ASN	0	-0.047	-0.011	19.944	0.002	0.002	0.000	0.000	0.000	0.000
198	A	236	ASP	-1	-0.803	-0.920	14.288	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	237	PRO	0	0.004	0.011	12.757	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	238	TYR	0	-0.046	-0.033	8.408	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.033	0.007	12.261	0.007	0.007	0.000	0.000	0.000	0.000
202	A	240	ASP	-1	-0.752	-0.891	13.474	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	241	PHE	0	0.006	0.019	12.545	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.826	-0.922	9.547	-0.320	-0.320	0.000	0.000	0.000	0.000
205	A	243	LYS	1	0.787	0.887	9.561	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	244	VAL	0	-0.035	-0.006	11.093	0.013	0.013	0.000	0.000	0.000	0.000
207	A	245	SER	0	-0.064	-0.032	10.232	0.013	0.013	0.000	0.000	0.000	0.000
208	A	246	GLY	0	-0.025	-0.009	8.133	0.014	0.014	0.000	0.000	0.000	0.000
209	A	247	GLN	0	-0.078	-0.048	5.336	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	248	ILE	0	0.016	0.023	4.943	0.155	0.155	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.771	-0.871	4.131	-0.189	0.043	-0.001	-0.041	-0.191	0.000
212	A	250	PRO	0	-0.010	-0.012	3.360	-0.817	-0.071	0.048	-0.218	-0.576	0.001
213	A	251	SER	0	0.008	-0.027	6.057	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	252	VAL	0	-0.045	0.002	8.769	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	253	SER	0	0.048	0.035	10.883	0.076	0.076	0.000	0.000	0.000	0.000
216	A	254	MET	0	0.038	0.013	13.210	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.035	-0.031	14.165	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.030	-0.017	13.934	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	257	ARG	1	0.831	0.920	7.306	-0.371	-0.371	0.000	0.000	0.000	0.000
220	A	258	ASP	-1	-0.793	-0.894	13.515	0.011	0.011	0.000	0.000	0.000	0.000
221	A	259	PRO	0	0.052	0.041	16.417	0.007	0.007	0.000	0.000	0.000	0.000
222	A	260	MET	0	-0.030	-0.002	17.677	0.003	0.003	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.035	-0.008	18.009	0.004	0.004	0.000	0.000	0.000	0.000
224	A	262	SER	0	-0.011	-0.005	17.245	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	ALA	0	0.061	0.033	13.172	0.012	0.012	0.000	0.000	0.000	0.000
226	A	264	TYR	0	0.022	0.016	14.670	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	PRO	0	-0.007	0.025	15.961	0.014	0.014	0.000	0.000	0.000	0.000
228	A	266	ILE	0	-0.048	-0.035	17.669	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	267	VAL	0	-0.004	0.009	19.603	0.004	0.004	0.000	0.000	0.000	0.000
230	A	268	GLY	0	0.066	0.028	21.997	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	269	VAL	0	-0.021	-0.007	25.041	0.006	0.006	0.000	0.000	0.000	0.000
232	A	270	GLN	0	-0.008	0.028	27.721	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	MET	0	-0.009	0.009	30.001	0.002	0.002	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.865	-0.931	29.836	0.108	0.108	0.000	0.000	0.000	0.000
235	A	273	ARG	1	0.934	0.959	34.159	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	274	LEU	0	-0.018	0.016	37.623	0.001	0.001	0.000	0.000	0.000	0.000
237	A	275	VAL	0	0.032	0.015	39.812	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	VAL	0	0.042	0.023	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	277	SER	0	-0.045	-0.044	44.996	0.000	0.000	0.000	0.000	0.000	0.000
240	A	278	LYS	1	0.921	0.951	48.117	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	279	SER	0	0.005	0.008	49.804	0.001	0.001	0.000	0.000	0.000	0.000
242	A	280	GLU	-1	-0.931	-0.962	50.002	0.029	0.029	0.000	0.000	0.000	0.000
243	A	293	SER	0	-0.014	0.001	47.181	0.000	0.000	0.000	0.000	0.000	0.000
244	A	294	THR	0	-0.037	-0.035	46.291	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	295	SER	0	0.031	0.011	42.545	0.002	0.002	0.000	0.000	0.000	0.000
246	A	296	HIS	0	0.079	0.054	42.280	0.001	0.001	0.000	0.000	0.000	0.000
247	A	297	SER	0	0.009	0.015	39.501	0.002	0.002	0.000	0.000	0.000	0.000
248	A	298	SER	0	-0.020	-0.009	38.349	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	299	THR	0	0.004	0.012	35.062	0.003	0.003	0.000	0.000	0.000	0.000
250	A	300	ASN	0	0.039	0.010	30.853	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	301	ILE	0	-0.009	-0.014	32.704	0.003	0.003	0.000	0.000	0.000	0.000
252	A	302	ASN	0	-0.002	-0.002	27.301	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	303	THR	0	-0.030	-0.020	30.937	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	304	VAL	0	0.047	0.003	31.666	0.002	0.002	0.000	0.000	0.000	0.000
255	A	305	GLY	0	-0.051	0.000	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	306	ALA	0	0.036	0.023	37.096	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	307	GLU	-1	-0.834	-0.926	39.197	0.027	0.027	0.000	0.000	0.000	0.000
258	A	308	VAL	0	-0.031	-0.009	42.139	0.000	0.000	0.000	0.000	0.000	0.000
259	A	325	SER	0	0.007	0.005	35.430	0.000	0.000	0.000	0.000	0.000	0.000
260	A	326	ALA	0	-0.055	-0.019	34.403	0.001	0.001	0.000	0.000	0.000	0.000
261	A	327	SER	0	-0.030	-0.021	32.521	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	328	ALA	0	0.024	-0.025	27.372	0.000	0.000	0.000	0.000	0.000	0.000
263	A	329	ASN	0	-0.064	-0.009	27.173	0.003	0.003	0.000	0.000	0.000	0.000
264	A	330	TYR	0	0.090	0.054	21.920	0.002	0.002	0.000	0.000	0.000	0.000
265	A	331	SER	0	-0.066	-0.047	28.105	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	332	HIS	0	-0.026	-0.031	27.285	0.007	0.007	0.000	0.000	0.000	0.000
267	A	333	THR	0	-0.018	0.008	32.283	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	334	TRP	0	0.028	0.011	35.031	0.005	0.005	0.000	0.000	0.000	0.000
269	A	335	GLN	0	-0.007	0.000	37.735	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	336	ASN	0	-0.006	-0.035	40.449	0.002	0.002	0.000	0.000	0.000	0.000
271	A	337	THR	0	-0.004	-0.017	41.996	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	338	SER	0	0.001	0.016	44.435	0.000	0.000	0.000	0.000	0.000	0.000
273	A	339	THR	0	-0.040	-0.015	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	340	VAL	0	-0.010	-0.010	48.875	0.000	0.000	0.000	0.000	0.000	0.000
275	A	341	ASP	-1	-0.929	-0.961	46.081	0.053	0.053	0.000	0.000	0.000	0.000
276	A	342	ASP	-1	-0.939	-0.986	49.276	0.042	0.042	0.000	0.000	0.000	0.000
277	A	343	THR	0	-0.019	-0.001	52.632	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	344	THR	0	-0.071	-0.021	53.643	0.000	0.000	0.000	0.000	0.000	0.000
279	A	353	SER	0	-0.020	-0.021	56.511	0.000	0.000	0.000	0.000	0.000	0.000
280	A	354	ILE	0	0.020	0.014	53.838	0.000	0.000	0.000	0.000	0.000	0.000
281	A	355	ASN	0	-0.007	-0.006	57.234	0.000	0.000	0.000	0.000	0.000	0.000
282	A	356	THR	0	0.017	-0.019	57.924	0.000	0.000	0.000	0.000	0.000	0.000
283	A	357	ALA	0	-0.044	-0.016	56.953	0.000	0.000	0.000	0.000	0.000	0.000
284	A	358	GLU	-1	-0.875	-0.923	54.947	0.024	0.024	0.000	0.000	0.000	0.000
285	A	359	SER	0	-0.088	-0.074	49.719	0.000	0.000	0.000	0.000	0.000	0.000
286	A	360	ALA	0	0.038	0.005	48.012	0.000	0.000	0.000	0.000	0.000	0.000
287	A	361	TYR	0	-0.014	0.011	45.413	0.000	0.000	0.000	0.000	0.000	0.000
288	A	362	ILE	0	0.007	0.003	41.026	0.001	0.001	0.000	0.000	0.000	0.000
289	A	363	ASN	0	-0.043	-0.027	38.202	0.002	0.002	0.000	0.000	0.000	0.000
290	A	364	PRO	0	0.024	0.023	36.450	0.002	0.002	0.000	0.000	0.000	0.000
291	A	365	ASN	0	0.012	0.016	33.190	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	366	ILE	0	-0.032	-0.027	29.042	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	367	ARG	1	0.824	0.904	25.248	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	368	TYR	0	-0.028	-0.023	22.700	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	369	TYR	0	0.022	-0.014	22.639	0.009	0.009	0.000	0.000	0.000	0.000
296	A	370	ASN	0	-0.050	-0.032	16.015	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	371	THR	0	0.014	0.036	19.642	0.020	0.020	0.000	0.000	0.000	0.000
298	A	372	GLY	0	0.019	0.012	18.800	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	373	THR	0	-0.078	-0.059	16.215	0.013	0.013	0.000	0.000	0.000	0.000
300	A	374	ALA	0	0.047	0.016	12.908	0.012	0.012	0.000	0.000	0.000	0.000
301	A	375	PRO	0	0.029	0.038	9.734	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	376	VAL	0	-0.028	-0.030	12.953	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	377	TYR	0	0.002	-0.007	7.734	0.029	0.029	0.000	0.000	0.000	0.000
304	A	378	ASN	0	-0.016	-0.001	14.371	0.001	0.001	0.000	0.000	0.000	0.000
305	A	379	VAL	0	0.036	0.054	17.276	0.005	0.005	0.000	0.000	0.000	0.000
306	A	380	THR	0	-0.008	0.020	19.929	0.012	0.012	0.000	0.000	0.000	0.000
307	A	381	PRO	0	0.010	0.003	21.871	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	382	THR	0	0.015	0.020	24.850	0.000	0.000	0.000	0.000	0.000	0.000
309	A	383	THR	0	0.008	0.023	28.635	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	384	THR	0	-0.002	-0.003	30.777	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	385	ILE	0	0.029	0.013	34.461	0.001	0.001	0.000	0.000	0.000	0.000
312	A	386	VAL	0	-0.065	-0.035	36.726	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	387	ILE	0	0.064	0.047	40.077	0.003	0.003	0.000	0.000	0.000	0.000
314	A	388	ASP	-1	-0.800	-0.905	43.132	0.029	0.029	0.000	0.000	0.000	0.000
315	A	389	LYS	1	0.898	0.923	41.196	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	390	GLN	0	-0.102	-0.031	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	391	SER	0	0.005	-0.001	39.863	0.001	0.001	0.000	0.000	0.000	0.000
318	A	392	VAL	0	0.020	0.010	39.799	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	393	ALA	0	0.034	0.019	37.659	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	394	THR	0	-0.060	-0.032	33.091	0.000	0.000	0.000	0.000	0.000	0.000
321	A	395	ILE	0	0.011	0.005	29.580	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	396	LYS	1	0.927	0.960	29.695	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.061	0.025	25.792	0.002	0.002	0.000	0.000	0.000	0.000
324	A	398	GLN	0	-0.040	-0.027	25.586	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	399	GLU	-1	-0.890	-0.946	22.187	0.036	0.036	0.000	0.000	0.000	0.000
326	A	400	SER	0	-0.037	-0.021	20.063	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	401	LEU	0	-0.059	-0.031	20.560	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	402	ILE	0	0.012	0.018	15.456	0.003	0.003	0.000	0.000	0.000	0.000
329	A	403	GLY	0	-0.038	-0.004	18.238	0.000	0.000	0.000	0.000	0.000	0.000
330	A	404	ASP	-1	-0.847	-0.949	14.205	0.294	0.294	0.000	0.000	0.000	0.000
331	A	405	TYR	0	-0.025	-0.002	9.331	0.018	0.018	0.000	0.000	0.000	0.000
332	A	406	LEU	0	-0.018	0.000	14.702	0.011	0.011	0.000	0.000	0.000	0.000
333	A	407	ASN	0	0.022	-0.001	13.593	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	408	PRO	0	-0.008	0.001	12.382	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	409	GLY	0	0.002	-0.003	15.421	0.025	0.025	0.000	0.000	0.000	0.000
336	A	410	GLY	0	-0.037	-0.006	17.914	0.008	0.008	0.000	0.000	0.000	0.000
337	A	411	THR	0	-0.113	-0.084	18.818	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	412	TYR	0	-0.012	0.040	20.107	0.010	0.010	0.000	0.000	0.000	0.000
339	A	413	PRO	0	0.088	-0.001	21.969	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	414	ILE	0	0.103	0.073	18.642	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	415	ILE	0	-0.009	-0.005	22.394	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	416	GLY	0	-0.030	-0.013	23.599	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	417	GLU	-1	-0.906	-0.958	22.127	0.161	0.161	0.000	0.000	0.000	0.000
344	A	418	PRO	0	-0.021	-0.020	26.171	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	419	PRO	0	-0.024	-0.005	27.963	0.001	0.001	0.000	0.000	0.000	0.000
346	A	420	MET	0	0.070	0.029	26.325	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	421	ALA	0	0.046	-0.002	29.994	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	422	LEU	0	-0.027	0.001	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	423	ASN	0	-0.011	-0.008	34.164	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	424	THR	0	0.011	-0.003	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	425	MET	0	-0.025	-0.016	35.582	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	426	ASP	-1	-0.845	-0.918	32.575	0.055	0.055	0.000	0.000	0.000	0.000
353	A	427	GLN	0	-0.048	-0.021	32.878	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	428	PHE	0	0.049	0.025	35.746	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	429	SER	0	0.068	0.027	39.726	0.001	0.001	0.000	0.000	0.000	0.000
356	A	430	SER	0	-0.118	-0.079	41.500	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	431	ARG	1	0.804	0.926	31.746	-0.050	-0.050	0.000	0.000	0.000	0.000
358	A	432	LEU	0	0.019	0.009	39.351	0.002	0.002	0.000	0.000	0.000	0.000
359	A	433	ILE	0	-0.045	-0.020	37.725	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	434	PRO	0	0.014	0.030	42.127	0.001	0.001	0.000	0.000	0.000	0.000
361	A	435	ILE	0	0.042	0.006	45.164	0.001	0.001	0.000	0.000	0.000	0.000
362	A	436	ASN	0	0.060	0.050	47.855	0.000	0.000	0.000	0.000	0.000	0.000
363	A	437	TYR	0	0.092	0.071	51.502	0.001	0.001	0.000	0.000	0.000	0.000
364	A	438	ASN	0	0.002	-0.011	53.754	0.000	0.000	0.000	0.000	0.000	0.000
365	A	439	GLN	0	0.011	0.000	47.324	0.001	0.001	0.000	0.000	0.000	0.000
366	A	440	LEU	0	-0.002	-0.001	49.199	0.001	0.001	0.000	0.000	0.000	0.000
367	A	441	LYS	1	0.901	0.965	50.625	-0.027	-0.027	0.000	0.000	0.000	0.000
368	A	442	SER	0	-0.094	-0.066	49.753	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	443	ILE	0	-0.040	-0.012	44.982	0.001	0.001	0.000	0.000	0.000	0.000
370	A	444	ASP	-1	-0.871	-0.928	46.853	0.038	0.038	0.000	0.000	0.000	0.000
371	A	445	ASN	0	-0.133	-0.063	49.468	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	446	GLY	0	0.038	0.027	48.561	0.000	0.000	0.000	0.000	0.000	0.000
373	A	447	GLY	0	0.079	0.037	45.205	0.001	0.001	0.000	0.000	0.000	0.000
374	A	448	THR	0	-0.061	-0.049	40.956	0.001	0.001	0.000	0.000	0.000	0.000
375	A	449	VAL	0	-0.034	-0.019	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	450	MET	0	-0.024	0.008	37.173	0.003	0.003	0.000	0.000	0.000	0.000
377	A	451	LEU	0	0.072	0.039	32.440	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	452	SER	0	-0.047	-0.031	32.254	0.003	0.003	0.000	0.000	0.000	0.000
379	A	453	THR	0	-0.047	-0.051	26.118	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	454	SER	0	-0.002	-0.018	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	455	GLN	0	0.029	0.016	24.621	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	456	PHE	0	-0.011	0.009	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	457	THR	0	0.059	0.016	18.520	0.004	0.004	0.000	0.000	0.000	0.000
384	A	458	GLY	0	0.034	-0.005	17.879	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	459	ASN	0	-0.037	-0.037	14.289	0.000	0.000	0.000	0.000	0.000	0.000
386	A	460	PHE	0	0.006	0.001	10.747	0.015	0.015	0.000	0.000	0.000	0.000
387	A	461	ALA	0	0.049	0.026	6.837	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	462	LYN	0	0.013	0.039	8.317	-0.021	-0.021	0.000	0.000	0.000	0.000
389	A	463	TYR	0	0.037	0.007	2.926	-0.760	0.320	0.188	-0.299	-0.969	0.003
390	A	464	ASN	0	-0.008	0.000	6.915	-0.190	-0.190	0.000	0.000	0.000	0.000
391	A	465	SER	0	0.051	0.024	8.687	0.044	0.044	0.000	0.000	0.000	0.000
392	A	466	ASN	0	-0.006	-0.003	10.903	-0.092	-0.092	0.000	0.000	0.000	0.000
393	A	467	GLY	0	0.040	0.015	9.554	-0.090	-0.090	0.000	0.000	0.000	0.000
394	A	468	ASN	0	-0.029	-0.028	5.404	-0.549	-0.549	0.000	0.000	0.000	0.000
395	A	469	LEU	0	0.016	0.003	3.560	0.156	0.875	0.014	-0.148	-0.586	0.001
396	A	470	VAL	0	-0.028	-0.017	2.663	-2.072	-0.701	0.879	-0.590	-1.660	0.003
397	A	471	THR	0	0.020	0.015	4.406	-0.330	-0.226	-0.001	-0.015	-0.088	0.000
398	A	472	ASP	-1	-0.854	-0.932	7.865	0.038	0.038	0.000	0.000	0.000	0.000
399	A	473	GLY	0	-0.018	-0.001	10.996	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	474	ASN	0	-0.029	-0.033	12.973	0.004	0.004	0.000	0.000	0.000	0.000
401	A	475	ASN	0	-0.011	-0.017	16.392	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	476	TRP	0	0.038	0.023	13.031	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	477	GLY	0	0.092	0.029	17.630	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	478	PRO	0	-0.061	-0.024	20.731	0.001	0.001	0.000	0.000	0.000	0.000
405	A	479	TYR	0	0.015	0.011	16.416	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	480	LEU	0	-0.044	-0.026	20.152	0.000	0.000	0.000	0.000	0.000	0.000
407	A	481	GLY	0	-0.017	-0.010	22.185	0.000	0.000	0.000	0.000	0.000	0.000
408	A	482	THR	0	0.052	0.011	22.382	0.001	0.001	0.000	0.000	0.000	0.000
409	A	483	ILE	0	0.077	0.075	18.922	0.000	0.000	0.000	0.000	0.000	0.000
410	A	484	LYS	1	0.901	0.972	23.220	-0.033	-0.033	0.000	0.000	0.000	0.000
411	A	485	SER	0	-0.073	-0.035	26.470	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	486	THR	0	-0.071	-0.045	24.771	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	487	THR	0	-0.022	-0.031	22.251	0.002	0.002	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.033	-0.008	25.707	0.001	0.001	0.000	0.000	0.000	0.000
415	A	489	SER	0	-0.011	-0.006	26.251	0.006	0.006	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.056	0.018	26.069	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	491	THR	0	-0.047	-0.004	25.917	0.008	0.008	0.000	0.000	0.000	0.000
418	A	492	LEU	0	-0.017	-0.010	25.939	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	493	SER	0	-0.006	-0.034	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	494	LEU	0	-0.035	-0.008	27.663	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	495	PRO	0	-0.052	-0.017	23.851	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	496	ASP	-1	-0.826	-0.903	24.835	0.177	0.177	0.000	0.000	0.000	0.000
423	A	497	GLN	0	-0.032	-0.022	24.682	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	498	THR	0	-0.052	-0.012	26.388	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	499	THR	0	-0.022	-0.011	21.094	0.013	0.013	0.000	0.000	0.000	0.000
426	A	500	GLN	0	-0.043	-0.013	23.158	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	501	VAL	0	0.033	0.012	20.490	0.009	0.009	0.000	0.000	0.000	0.000
428	A	502	ALA	0	-0.040	-0.007	21.469	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	503	VAL	0	-0.016	-0.032	21.888	0.002	0.002	0.000	0.000	0.000	0.000
430	A	504	VAL	0	0.019	0.036	22.408	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	505	ALA	0	0.010	-0.022	24.372	0.002	0.002	0.000	0.000	0.000	0.000
432	A	506	PRO	0	-0.008	0.018	28.019	0.001	0.001	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.009	-0.021	30.370	0.005	0.005	0.000	0.000	0.000	0.000
434	A	508	PHE	0	-0.063	-0.026	33.654	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	509	SER	0	0.020	0.026	37.098	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	510	ASP	-1	-0.848	-0.930	33.875	0.001	0.001	0.000	0.000	0.000	0.000
437	A	511	PRO	0	0.020	0.004	34.586	0.000	0.000	0.000	0.000	0.000	0.000
438	A	512	GLU	-1	-0.867	-0.953	32.120	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	513	ASP	-1	-0.931	-0.933	30.911	-0.021	-0.021	0.000	0.000	0.000	0.000
440	A	514	LYS	1	0.889	0.935	27.149	0.042	0.042	0.000	0.000	0.000	0.000
441	A	515	THR	0	-0.100	-0.055	26.050	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	516	PRO	0	0.052	0.033	25.318	0.001	0.001	0.000	0.000	0.000	0.000
443	A	517	ARG	1	0.937	0.963	28.597	0.009	0.009	0.000	0.000	0.000	0.000
444	A	518	LEU	0	0.038	0.029	25.872	0.000	0.000	0.000	0.000	0.000	0.000
445	A	519	THR	0	-0.026	-0.028	29.689	0.001	0.001	0.000	0.000	0.000	0.000
446	A	520	LEU	0	0.019	0.004	30.027	0.002	0.002	0.000	0.000	0.000	0.000
447	A	521	GLU	-1	-0.839	-0.906	30.440	0.036	0.036	0.000	0.000	0.000	0.000
448	A	522	GLN	0	0.010	-0.003	27.009	0.003	0.003	0.000	0.000	0.000	0.000
449	A	523	ALA	0	0.035	0.029	25.688	0.002	0.002	0.000	0.000	0.000	0.000
450	A	524	LEU	0	-0.045	-0.028	25.504	0.008	0.008	0.000	0.000	0.000	0.000
451	A	525	VAL	0	-0.014	-0.012	24.393	0.006	0.006	0.000	0.000	0.000	0.000
452	A	526	LYS	1	0.813	0.892	20.546	-0.017	-0.017	0.000	0.000	0.000	0.000
453	A	527	ALA	0	0.025	0.039	20.563	0.006	0.006	0.000	0.000	0.000	0.000
454	A	528	PHE	0	-0.001	-0.030	22.056	0.012	0.012	0.000	0.000	0.000	0.000
455	A	529	ARG	1	0.878	0.952	18.203	-0.178	-0.178	0.000	0.000	0.000	0.000
456	A	530	LEU	0	-0.003	0.011	22.556	0.008	0.008	0.000	0.000	0.000	0.000
457	A	531	GLU	-1	-0.852	-0.930	23.674	0.048	0.048	0.000	0.000	0.000	0.000
458	A	532	LYS	1	0.840	0.902	26.632	-0.036	-0.036	0.000	0.000	0.000	0.000
459	A	533	LYS	1	0.968	1.011	29.701	-0.084	-0.084	0.000	0.000	0.000	0.000
460	A	534	ASN	0	-0.015	-0.030	31.033	0.000	0.000	0.000	0.000	0.000	0.000
461	A	535	GLY	0	0.065	0.030	32.861	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	536	LYS	1	0.902	0.946	33.534	-0.049	-0.049	0.000	0.000	0.000	0.000
463	A	537	PHE	0	0.043	0.023	29.202	0.005	0.005	0.000	0.000	0.000	0.000
464	A	538	TYR	0	-0.018	-0.006	27.565	0.002	0.002	0.000	0.000	0.000	0.000
465	A	539	PHE	0	0.086	0.033	24.537	0.004	0.004	0.000	0.000	0.000	0.000
466	A	540	HIS	0	-0.011	-0.004	24.020	0.016	0.016	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.025	-0.009	28.346	0.000	0.000	0.000	0.000	0.000	0.000
468	A	542	MET	0	-0.081	-0.045	29.525	-0.012	-0.012	0.000	0.000	0.000	0.000
469	A	543	GLU	-1	-0.850	-0.909	32.782	0.056	0.056	0.000	0.000	0.000	0.000
470	A	544	ILE	0	0.068	0.041	32.757	0.004	0.004	0.000	0.000	0.000	0.000
471	A	545	SER	0	0.015	-0.017	35.230	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	546	ALA	0	-0.111	-0.021	38.115	0.000	0.000	0.000	0.000	0.000	0.000
473	A	547	ASN	0	0.016	0.001	39.840	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	548	GLN	0	-0.058	-0.062	39.359	0.001	0.001	0.000	0.000	0.000	0.000
475	A	549	LYS	1	1.004	0.986	35.562	-0.079	-0.079	0.000	0.000	0.000	0.000
476	A	550	ILE	0	-0.052	-0.010	31.744	0.004	0.004	0.000	0.000	0.000	0.000
477	A	551	GLN	0	0.017	0.012	35.586	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	552	VAL	0	0.025	-0.005	35.166	0.002	0.002	0.000	0.000	0.000	0.000
479	A	553	PHE	0	-0.014	-0.020	35.586	0.000	0.000	0.000	0.000	0.000	0.000
480	A	554	LEU	0	0.041	0.042	35.488	0.002	0.002	0.000	0.000	0.000	0.000
481	A	555	ASP	-1	-0.729	-0.823	36.181	0.029	0.029	0.000	0.000	0.000	0.000
482	A	556	ARG	1	0.926	0.935	38.010	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	557	ASN	0	-0.063	-0.025	39.217	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	558	THR	0	0.065	-0.028	35.677	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	559	ASN	0	-0.063	-0.010	39.105	0.002	0.002	0.000	0.000	0.000	0.000
486	A	560	VAL	0	0.066	0.032	41.665	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	561	ASP	-1	-0.895	-0.949	39.870	0.015	0.015	0.000	0.000	0.000	0.000
488	A	562	PHE	0	0.006	0.000	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	563	GLU	-1	-0.894	-0.946	41.398	0.022	0.022	0.000	0.000	0.000	0.000
490	A	564	ASN	0	-0.056	-0.030	43.857	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	565	GLN	0	-0.047	-0.043	36.735	0.001	0.001	0.000	0.000	0.000	0.000
492	A	566	LEU	0	-0.041	-0.010	42.262	0.000	0.000	0.000	0.000	0.000	0.000
493	A	567	LYS	1	0.913	0.960	43.601	-0.016	-0.016	0.000	0.000	0.000	0.000
494	A	568	ASN	0	-0.066	-0.019	44.654	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	569	THR	0	-0.060	-0.021	42.727	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	570	ALA	0	-0.009	-0.016	43.983	0.000	0.000	0.000	0.000	0.000	0.000
497	A	571	ASN	0	0.018	-0.006	40.453	0.001	0.001	0.000	0.000	0.000	0.000
498	A	572	LYS	1	0.916	0.954	40.526	-0.030	-0.030	0.000	0.000	0.000	0.000
499	A	573	ASP	-1	-0.780	-0.874	39.443	0.021	0.021	0.000	0.000	0.000	0.000
500	A	574	ILE	0	-0.061	-0.038	34.493	0.001	0.001	0.000	0.000	0.000	0.000
501	A	575	MET	0	0.006	-0.007	34.234	0.001	0.001	0.000	0.000	0.000	0.000
502	A	576	ASN	0	0.018	0.004	36.123	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	577	CYS	0	-0.028	0.010	34.899	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	578	ILE	0	0.014	-0.002	33.698	0.002	0.002	0.000	0.000	0.000	0.000
505	A	579	ILE	0	0.044	0.012	29.627	0.002	0.002	0.000	0.000	0.000	0.000
506	A	580	LYS	1	0.876	0.920	31.992	-0.016	-0.016	0.000	0.000	0.000	0.000
507	A	581	ARG	1	0.884	0.938	29.418	0.006	0.006	0.000	0.000	0.000	0.000
508	A	582	ASN	0	-0.046	-0.027	30.085	0.002	0.002	0.000	0.000	0.000	0.000
509	A	583	MET	0	-0.001	0.060	31.100	0.001	0.001	0.000	0.000	0.000	0.000
510	A	584	ASN	0	-0.059	-0.027	31.678	0.008	0.008	0.000	0.000	0.000	0.000
511	A	585	ILE	0	0.045	0.021	31.131	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	586	LEU	0	-0.012	0.004	30.787	0.006	0.006	0.000	0.000	0.000	0.000
513	A	587	VAL	0	-0.015	-0.022	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	588	LYS	1	0.923	0.978	31.743	-0.066	-0.066	0.000	0.000	0.000	0.000
515	A	589	VAL	0	0.048	-0.001	32.407	0.003	0.003	0.000	0.000	0.000	0.000
516	A	590	ILE	0	-0.062	0.021	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:PHE)