FMO DATABASE

FMODB ID: 72NZK

Calculation Name: 2YIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YIJ

Chain ID: A

ChEMBL ID:

UniProt ID: O49523

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:

Apendix: None

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	399
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7352206.314601
FMO2-HF: Nuclear repulsion	7193928.254228
FMO2-HF: Total energy	-158278.060373
FMO2-MP2: Total energy	-158742.653486

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:19:PHE)

Summations of interaction energy for fragment #1(A:19: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.
-33.418	-16.021	9.22	-8.354	-18.261	-0.045

Interaction energy analysis for fragmet #1(A:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	21	LYS	1	0.935	0.943	3.663	-5.300	-3.043	-0.002	-1.099	-1.156	0.005
4	A	22	ARG	1	0.836	0.875	3.621	-5.053	-4.149	0.015	-0.264	-0.654	0.001
5	A	23	TRP	0	0.042	0.040	4.212	-1.347	-1.016	-0.001	-0.071	-0.259	0.000
6	A	24	ARG	1	0.878	0.927	4.908	-1.014	-0.882	-0.001	-0.007	-0.124	0.000
7	A	25	ASP	-1	-0.865	-0.924	7.713	0.836	0.836	0.000	0.000	0.000	0.000
8	A	26	LEU	0	-0.040	-0.005	2.389	-1.482	-0.488	1.339	-0.640	-1.692	-0.002
9	A	27	SER	0	-0.005	0.008	6.508	-0.284	-0.284	0.000	0.000	0.000	0.000
10	A	28	GLY	0	0.053	0.030	8.810	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	29	GLN	0	-0.004	-0.019	11.155	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	30	ASN	0	0.021	-0.002	12.703	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	31	HIS	0	-0.047	-0.054	14.722	0.002	0.002	0.000	0.000	0.000	0.000
14	A	32	TRP	0	0.002	0.004	9.043	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	33	LYS	1	0.912	0.958	12.960	-0.249	-0.249	0.000	0.000	0.000	0.000
16	A	34	GLY	0	-0.027	-0.014	14.553	0.061	0.061	0.000	0.000	0.000	0.000
17	A	35	MET	0	-0.042	-0.013	7.830	0.060	0.060	0.000	0.000	0.000	0.000
18	A	36	LEU	0	0.008	0.014	10.700	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	37	GLN	0	0.003	0.028	13.123	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	38	PRO	0	-0.006	-0.031	14.511	0.053	0.053	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.025	-0.010	9.026	0.046	0.046	0.000	0.000	0.000	0.000
22	A	40	ASP	-1	-0.788	-0.872	6.819	0.167	0.167	0.000	0.000	0.000	0.000
23	A	41	GLN	0	0.026	-0.012	5.421	0.277	0.277	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.814	-0.891	3.125	-0.747	0.798	0.293	-0.520	-1.318	0.004
25	A	43	LEU	0	-0.032	-0.022	2.493	-5.411	-3.851	1.191	-0.970	-1.781	-0.018
26	A	44	ARG	1	0.843	0.932	5.019	1.016	1.093	-0.001	-0.005	-0.071	0.000
27	A	45	GLU	-1	-0.852	-0.929	2.267	-11.310	-8.774	2.607	-2.046	-3.096	-0.024
28	A	46	TYR	0	-0.038	-0.030	2.432	-1.289	1.283	1.200	-1.079	-2.694	-0.001
29	A	47	ILE	0	0.008	0.003	3.764	0.615	0.725	0.012	-0.036	-0.087	0.000
30	A	48	ILE	0	0.008	0.003	6.933	0.318	0.318	0.000	0.000	0.000	0.000
31	A	49	HIS	1	0.871	0.959	5.689	0.236	0.236	0.000	0.000	0.000	0.000
32	A	50	TYR	0	-0.014	-0.047	6.257	0.196	0.196	0.000	0.000	0.000	0.000
33	A	51	GLY	0	0.030	0.012	9.926	0.064	0.064	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.804	-0.895	10.258	-0.680	-0.680	0.000	0.000	0.000	0.000
35	A	53	MET	0	-0.034	-0.002	11.494	0.068	0.068	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.040	0.047	13.990	0.039	0.039	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.012	-0.028	15.719	0.020	0.020	0.000	0.000	0.000	0.000
38	A	56	ALA	0	-0.003	0.004	16.672	0.018	0.018	0.000	0.000	0.000	0.000
39	A	57	GLY	0	0.031	0.003	18.431	0.022	0.022	0.000	0.000	0.000	0.000
40	A	58	TYR	0	-0.082	-0.071	20.198	0.020	0.020	0.000	0.000	0.000	0.000
41	A	59	ASP	-1	-0.798	-0.873	20.434	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	60	THR	0	0.002	0.000	22.680	0.006	0.006	0.000	0.000	0.000	0.000
43	A	61	PHE	0	-0.014	0.021	24.577	0.013	0.013	0.000	0.000	0.000	0.000
44	A	62	ASN	0	-0.020	-0.009	26.908	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	63	ILE	0	0.017	-0.006	28.860	0.006	0.006	0.000	0.000	0.000	0.000
46	A	64	ASN	0	0.006	-0.009	31.676	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	THR	0	0.064	0.022	34.864	0.004	0.004	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.825	-0.883	37.607	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	67	SER	0	-0.035	-0.035	36.568	0.006	0.006	0.000	0.000	0.000	0.000
50	A	68	GLN	0	-0.004	-0.029	38.729	0.004	0.004	0.000	0.000	0.000	0.000
51	A	69	PHE	0	0.011	-0.021	34.529	0.004	0.004	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.002	0.025	34.030	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.067	0.039	31.886	0.006	0.006	0.000	0.000	0.000	0.000
54	A	72	ALA	0	-0.012	-0.003	31.234	0.003	0.003	0.000	0.000	0.000	0.000
55	A	73	SER	0	0.041	0.015	26.021	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.055	-0.013	27.443	0.008	0.008	0.000	0.000	0.000	0.000
57	A	75	TYR	0	0.001	-0.009	24.282	0.008	0.008	0.000	0.000	0.000	0.000
58	A	76	SER	0	-0.037	-0.022	26.804	0.006	0.006	0.000	0.000	0.000	0.000
59	A	77	ARG	1	0.771	0.859	23.172	0.025	0.025	0.000	0.000	0.000	0.000
60	A	78	LYS	1	0.809	0.890	22.174	0.076	0.076	0.000	0.000	0.000	0.000
61	A	79	ASP	-1	-0.799	-0.894	20.658	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	80	PHE	0	0.025	0.025	18.533	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	81	PHE	0	0.041	-0.011	15.597	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	82	ALA	0	0.004	0.010	17.905	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.807	0.901	19.184	0.093	0.093	0.000	0.000	0.000	0.000
66	A	84	VAL	0	-0.057	-0.014	17.905	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	85	GLY	0	-0.012	-0.004	18.152	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	86	LEU	0	-0.071	-0.034	12.875	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.862	-0.929	13.819	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	88	ILE	0	0.033	0.003	13.401	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.010	0.005	11.390	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	90	HIS	1	0.824	0.893	9.151	0.484	0.484	0.000	0.000	0.000	0.000
73	A	91	PRO	0	0.024	0.013	6.331	0.165	0.165	0.000	0.000	0.000	0.000
74	A	92	TYR	0	0.055	0.013	2.459	-2.254	0.734	2.416	-1.167	-4.236	-0.007
75	A	93	THR	0	-0.043	-0.024	7.073	0.173	0.173	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.876	0.963	9.735	0.164	0.164	0.000	0.000	0.000	0.000
77	A	95	TYR	0	0.006	-0.029	8.738	0.072	0.072	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.929	0.970	13.456	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	97	VAL	0	0.014	0.006	17.135	0.013	0.013	0.000	0.000	0.000	0.000
80	A	98	THR	0	-0.100	-0.093	19.114	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	99	LYS	1	0.803	0.891	21.566	0.014	0.014	0.000	0.000	0.000	0.000
82	A	100	PHE	0	0.003	-0.004	22.835	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	101	ILE	0	0.002	0.011	23.572	0.009	0.009	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.024	-0.011	26.381	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	103	ALA	0	0.008	0.006	29.298	0.006	0.006	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.006	-0.026	31.283	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	105	SER	0	-0.009	-0.029	33.988	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	106	ASP	-1	-0.903	-0.936	36.421	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.092	-0.042	37.257	0.002	0.002	0.000	0.000	0.000	0.000
90	A	108	HIS	0	-0.003	-0.002	38.439	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	109	VAL	0	-0.004	-0.006	34.278	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.062	0.031	33.530	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.799	-0.903	34.196	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.157	-0.065	29.836	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	113	PHE	0	0.013	-0.018	29.487	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.000	0.010	30.543	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.000	0.023	31.997	0.000	0.000	0.000	0.000	0.000	0.000
98	A	116	PHE	0	0.041	0.005	34.496	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	PRO	0	-0.072	-0.021	37.214	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	118	ILE	0	0.063	0.022	39.578	0.003	0.003	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.112	-0.043	42.372	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	ARG	1	0.915	0.953	43.547	0.048	0.048	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.896	-0.915	40.081	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.028	0.009	40.413	0.003	0.003	0.000	0.000	0.000	0.000
105	A	123	TRP	0	-0.101	-0.053	33.078	0.005	0.005	0.000	0.000	0.000	0.000
106	A	124	SER	0	-0.017	-0.023	36.946	0.004	0.004	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.861	0.937	38.954	0.035	0.035	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.776	-0.891	38.718	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.023	0.024	34.159	0.002	0.002	0.000	0.000	0.000	0.000
110	A	128	ASN	0	0.000	-0.005	30.491	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	129	TRP	0	0.001	-0.001	22.094	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	MET	0	-0.018	-0.034	26.134	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.056	0.028	22.724	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.092	-0.049	16.424	0.010	0.010	0.000	0.000	0.000	0.000
115	A	133	VAL	0	0.038	0.026	18.738	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	ALA	0	-0.012	-0.010	15.471	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.007	0.010	13.977	0.014	0.014	0.000	0.000	0.000	0.000
118	A	136	THR	0	0.010	0.032	8.661	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	137	ASP	-1	-0.829	-0.916	11.972	0.033	0.033	0.000	0.000	0.000	0.000
120	A	138	ASP	-1	-0.788	-0.895	12.419	0.154	0.154	0.000	0.000	0.000	0.000
121	A	139	GLN	0	-0.034	-0.014	10.565	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.048	0.010	8.722	0.022	0.022	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.020	-0.020	7.475	0.075	0.075	0.000	0.000	0.000	0.000
124	A	142	ALA	0	-0.031	-0.010	8.145	0.082	0.082	0.000	0.000	0.000	0.000
125	A	143	LEU	0	-0.075	-0.033	5.121	0.122	0.122	0.000	0.000	0.000	0.000
126	A	144	LEU	0	-0.015	-0.013	3.126	-1.099	0.218	0.153	-0.446	-1.024	-0.003
127	A	145	GLY	0	-0.039	-0.016	4.335	-0.210	-0.136	-0.001	-0.004	-0.069	0.000
128	A	146	ARG	1	0.770	0.882	5.177	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	147	ARG	1	0.768	0.869	8.966	-0.218	-0.218	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.740	-0.811	8.644	0.123	0.123	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.017	0.000	10.784	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.013	-0.007	11.609	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	151	VAL	0	0.003	0.004	14.367	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.050	-0.046	16.554	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	153	TRP	0	0.024	0.017	18.109	0.007	0.007	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.761	0.865	20.708	0.087	0.087	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.004	-0.006	22.756	0.008	0.008	0.000	0.000	0.000	0.000
138	A	156	SER	0	0.001	-0.002	23.505	0.016	0.016	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.045	-0.037	25.735	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	158	GLN	0	-0.011	-0.038	28.278	0.001	0.001	0.000	0.000	0.000	0.000
141	A	159	PRO	0	0.021	0.066	30.824	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.045	-0.047	27.471	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.811	-0.918	29.955	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	162	TRP	0	-0.134	-0.062	31.340	0.003	0.003	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.009	-0.007	35.759	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.905	-0.956	37.842	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	165	ASP	-1	-0.919	-0.938	37.460	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	166	PHE	0	-0.069	-0.039	36.944	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	167	GLU	-1	-0.951	-0.989	38.196	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	168	PHE	0	-0.019	-0.005	34.497	0.003	0.003	0.000	0.000	0.000	0.000
151	A	169	GLY	0	0.048	0.029	36.801	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	LEU	0	-0.035	-0.017	34.145	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.002	-0.002	35.683	0.002	0.002	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.015	-0.011	36.182	0.002	0.002	0.000	0.000	0.000	0.000
155	A	173	ALA	0	0.031	0.011	32.828	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	ILE	0	0.050	0.052	34.229	0.003	0.003	0.000	0.000	0.000	0.000
157	A	175	LYS	1	0.915	0.946	35.875	0.003	0.003	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.034	-0.005	29.546	0.001	0.001	0.000	0.000	0.000	0.000
159	A	177	PHE	0	0.025	0.002	27.219	0.005	0.005	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.037	0.023	32.238	0.006	0.006	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.919	-0.985	35.575	0.022	0.022	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.844	0.918	30.479	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	181	ASN	0	-0.074	-0.047	31.514	0.003	0.003	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.839	-0.915	35.075	0.012	0.012	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.018	-0.007	36.972	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	184	VAL	0	-0.062	-0.011	31.086	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	GLN	0	-0.061	-0.033	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	186	ILE	0	-0.036	-0.030	29.189	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	187	HIS	0	0.054	0.047	30.920	0.004	0.004	0.000	0.000	0.000	0.000
170	A	188	GLN	0	0.026	-0.001	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	GLY	0	0.047	0.027	33.230	0.001	0.001	0.000	0.000	0.000	0.000
172	A	190	TRP	0	-0.036	-0.044	28.310	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	TYR	0	0.039	0.014	30.278	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	SER	0	0.012	0.024	32.363	0.002	0.002	0.000	0.000	0.000	0.000
175	A	193	ILE	0	0.057	0.055	29.055	0.002	0.002	0.000	0.000	0.000	0.000
176	A	194	TYR	0	-0.066	-0.058	25.506	0.000	0.000	0.000	0.000	0.000	0.000
177	A	195	MET	0	-0.047	-0.032	29.985	0.006	0.006	0.000	0.000	0.000	0.000
178	A	196	SER	0	-0.014	-0.016	33.223	0.004	0.004	0.000	0.000	0.000	0.000
179	A	197	GLN	0	-0.103	-0.074	34.794	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.786	-0.901	37.272	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.931	-0.955	39.518	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	200	ARG	1	0.849	0.907	41.705	0.021	0.021	0.000	0.000	0.000	0.000
183	A	201	SER	0	0.014	0.034	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	202	PRO	0	-0.073	-0.058	37.123	0.003	0.003	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.013	-0.015	32.869	0.001	0.001	0.000	0.000	0.000	0.000
186	A	204	THR	0	0.001	-0.009	32.939	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	LYS	1	0.977	1.025	34.905	0.016	0.016	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.024	0.000	32.445	0.004	0.004	0.000	0.000	0.000	0.000
189	A	207	ASN	0	0.056	0.042	31.736	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.040	0.006	27.687	0.002	0.002	0.000	0.000	0.000	0.000
191	A	209	ARG	1	0.865	0.906	27.201	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.864	-0.933	27.244	0.009	0.009	0.000	0.000	0.000	0.000
193	A	211	GLN	0	-0.096	-0.047	27.647	0.002	0.002	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.016	0.001	22.058	0.005	0.005	0.000	0.000	0.000	0.000
195	A	213	LEU	0	-0.019	-0.001	23.597	0.010	0.010	0.000	0.000	0.000	0.000
196	A	214	ARG	1	0.830	0.896	25.169	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.792	-0.860	21.822	0.021	0.021	0.000	0.000	0.000	0.000
198	A	216	VAL	0	0.034	0.007	19.422	0.010	0.010	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.021	0.013	21.304	0.015	0.015	0.000	0.000	0.000	0.000
200	A	218	ARG	1	0.774	0.869	23.693	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	219	LEU	0	-0.010	-0.001	17.834	0.010	0.010	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.020	0.010	18.308	0.017	0.017	0.000	0.000	0.000	0.000
203	A	221	GLU	-1	-0.845	-0.931	20.410	0.110	0.110	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.872	0.945	19.777	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	223	TYR	0	-0.028	-0.018	17.098	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	224	LYS	1	0.920	0.969	18.505	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.899	-0.938	20.776	0.183	0.183	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.863	-0.919	14.940	0.245	0.245	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.853	-0.905	12.729	0.401	0.401	0.000	0.000	0.000	0.000
210	A	228	VAL	0	-0.005	-0.009	13.081	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	229	SER	0	0.011	0.007	10.361	0.038	0.038	0.000	0.000	0.000	0.000
212	A	230	ILE	0	0.002	0.008	12.696	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	231	THR	0	-0.053	-0.034	9.975	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	232	ILE	0	-0.011	-0.004	12.962	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	233	CYS	0	-0.012	0.008	13.433	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.052	0.017	15.555	0.019	0.019	0.000	0.000	0.000	0.000
217	A	235	HIS	0	0.022	0.019	17.670	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	236	SER	0	0.010	-0.005	19.463	0.023	0.023	0.000	0.000	0.000	0.000
219	A	237	LEU	0	0.037	0.039	22.946	0.007	0.007	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.070	0.025	21.527	0.011	0.011	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.071	-0.024	19.726	0.006	0.006	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.043	0.020	20.669	0.013	0.013	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.013	0.003	23.455	0.014	0.014	0.000	0.000	0.000	0.000
224	A	242	ALA	0	-0.024	-0.013	18.290	0.014	0.014	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.023	-0.016	20.241	0.015	0.015	0.000	0.000	0.000	0.000
226	A	244	LEU	0	0.010	0.015	21.487	0.017	0.017	0.000	0.000	0.000	0.000
227	A	245	SER	0	0.000	-0.002	21.840	0.013	0.013	0.000	0.000	0.000	0.000
228	A	246	ALA	0	0.024	0.010	18.910	0.014	0.014	0.000	0.000	0.000	0.000
229	A	247	THR	0	-0.016	-0.026	20.701	0.017	0.017	0.000	0.000	0.000	0.000
230	A	248	ASP	-1	-0.751	-0.821	23.565	0.024	0.024	0.000	0.000	0.000	0.000
231	A	249	ILE	0	-0.006	-0.013	20.613	0.010	0.010	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.021	0.011	20.075	0.010	0.010	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.003	0.009	23.148	0.008	0.008	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.095	-0.054	26.684	0.004	0.004	0.000	0.000	0.000	0.000
235	A	253	GLY	0	-0.002	0.018	25.236	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	TYR	0	-0.041	-0.030	24.395	0.003	0.003	0.000	0.000	0.000	0.000
237	A	255	ASN	0	-0.082	-0.045	19.619	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	256	ARG	1	0.947	0.970	20.776	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	257	PRO	0	-0.011	0.016	21.427	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.975	0.979	23.951	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	259	SER	0	-0.055	-0.020	26.825	0.000	0.000	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.822	0.899	22.946	-0.174	-0.174	0.000	0.000	0.000	0.000
243	A	261	PRO	0	0.063	0.040	25.163	0.008	0.008	0.000	0.000	0.000	0.000
244	A	262	ASP	-1	-0.861	-0.930	25.527	0.156	0.156	0.000	0.000	0.000	0.000
245	A	263	LYS	1	0.853	0.925	18.237	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	264	SER	0	0.001	0.002	20.883	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	265	CYS	0	-0.080	-0.021	15.558	0.020	0.020	0.000	0.000	0.000	0.000
248	A	266	PRO	0	0.005	0.002	12.888	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.002	-0.001	14.964	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	268	THR	0	-0.010	-0.019	10.891	0.013	0.013	0.000	0.000	0.000	0.000
251	A	269	ALA	0	0.000	0.000	13.606	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.037	-0.013	8.217	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	271	VAL	0	-0.031	-0.011	13.115	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	272	PHE	0	-0.011	-0.007	11.111	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	273	ALA	0	-0.005	-0.002	17.119	0.023	0.023	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.005	-0.022	20.214	0.014	0.014	0.000	0.000	0.000	0.000
257	A	275	PRO	0	-0.006	0.033	21.894	0.003	0.003	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.849	0.915	24.751	0.071	0.071	0.000	0.000	0.000	0.000
259	A	277	VAL	0	-0.001	0.002	24.513	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	GLY	0	0.079	0.024	27.714	0.004	0.004	0.000	0.000	0.000	0.000
261	A	279	ASP	-1	-0.732	-0.855	30.235	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	280	SER	0	-0.031	-0.019	31.273	0.003	0.003	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.805	-0.907	32.052	0.015	0.015	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.023	0.028	25.124	0.006	0.006	0.000	0.000	0.000	0.000
265	A	283	ARG	1	0.941	0.971	26.823	0.005	0.005	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.778	0.886	27.581	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	285	LEU	0	0.030	0.028	27.925	0.008	0.008	0.000	0.000	0.000	0.000
268	A	286	PHE	0	0.019	-0.003	19.771	0.008	0.008	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.107	-0.073	24.273	0.008	0.008	0.000	0.000	0.000	0.000
270	A	288	GLY	0	-0.014	0.005	25.590	0.010	0.010	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.062	-0.026	23.221	0.008	0.008	0.000	0.000	0.000	0.000
272	A	290	GLU	-1	-0.873	-0.944	21.716	0.181	0.181	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.873	-0.921	18.721	0.186	0.186	0.000	0.000	0.000	0.000
274	A	292	ILE	0	-0.032	0.000	17.792	0.000	0.000	0.000	0.000	0.000	0.000
275	A	293	ARG	1	0.811	0.913	14.253	-0.167	-0.167	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.026	0.004	15.607	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	295	LEU	0	0.010	0.019	10.680	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	296	ARG	1	0.856	0.907	14.565	0.064	0.064	0.000	0.000	0.000	0.000
279	A	297	THR	0	0.002	0.008	13.462	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	298	ARG	1	0.908	0.940	15.845	0.169	0.169	0.000	0.000	0.000	0.000
281	A	299	ASN	0	0.018	-0.006	19.239	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	300	LEU	0	-0.003	-0.001	20.606	0.026	0.026	0.000	0.000	0.000	0.000
283	A	301	PRO	0	-0.069	-0.027	23.020	0.019	0.019	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.752	-0.851	23.112	-0.179	-0.179	0.000	0.000	0.000	0.000
285	A	303	VAL	0	0.035	0.005	25.337	0.004	0.004	0.000	0.000	0.000	0.000
286	A	304	ILE	0	0.052	0.044	25.276	0.011	0.011	0.000	0.000	0.000	0.000
287	A	305	PRO	0	-0.069	-0.034	22.809	0.011	0.011	0.000	0.000	0.000	0.000
288	A	306	ILE	0	-0.056	-0.012	25.201	0.008	0.008	0.000	0.000	0.000	0.000
289	A	307	TYR	0	-0.008	0.006	28.540	0.011	0.011	0.000	0.000	0.000	0.000
290	A	308	PRO	0	0.024	0.006	28.830	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	309	PRO	0	0.009	0.004	31.956	0.002	0.002	0.000	0.000	0.000	0.000
292	A	310	ILE	0	-0.010	-0.015	33.531	0.004	0.004	0.000	0.000	0.000	0.000
293	A	311	GLY	0	0.015	0.013	35.726	0.000	0.000	0.000	0.000	0.000	0.000
294	A	312	TYR	0	0.006	0.002	30.444	0.003	0.003	0.000	0.000	0.000	0.000
295	A	313	SER	0	-0.079	-0.043	29.121	0.003	0.003	0.000	0.000	0.000	0.000
296	A	314	GLU	-1	-0.872	-0.914	24.009	-0.059	-0.059	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.017	0.001	22.137	0.011	0.011	0.000	0.000	0.000	0.000
298	A	316	GLY	0	0.026	0.016	19.565	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	317	ASP	-1	-0.870	-0.915	16.197	0.023	0.023	0.000	0.000	0.000	0.000
300	A	318	GLU	-1	-0.904	-0.948	17.214	-0.159	-0.159	0.000	0.000	0.000	0.000
301	A	319	PHE	0	0.026	0.001	12.261	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	320	PRO	0	-0.013	-0.004	15.943	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	321	ILE	0	-0.018	0.004	14.607	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	322	ASP	-1	-0.748	-0.883	17.864	-0.178	-0.178	0.000	0.000	0.000	0.000
305	A	323	THR	0	0.018	0.012	18.877	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	324	ARG	1	0.845	0.897	21.073	0.179	0.179	0.000	0.000	0.000	0.000
307	A	325	LYS	1	0.768	0.878	21.023	0.257	0.257	0.000	0.000	0.000	0.000
308	A	326	SER	0	-0.033	-0.017	19.859	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	327	PRO	0	-0.007	0.001	20.943	0.024	0.024	0.000	0.000	0.000	0.000
310	A	328	TYR	0	0.054	0.013	18.781	0.006	0.006	0.000	0.000	0.000	0.000
311	A	329	MET	0	-0.024	0.010	21.624	0.001	0.001	0.000	0.000	0.000	0.000
312	A	330	LYS	1	0.792	0.884	24.242	0.196	0.196	0.000	0.000	0.000	0.000
313	A	331	SER	0	-0.065	-0.004	27.961	0.001	0.001	0.000	0.000	0.000	0.000
314	A	332	PRO	0	0.003	-0.005	30.089	0.005	0.005	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.042	0.008	28.264	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	334	ASN	0	0.016	-0.013	28.854	0.011	0.011	0.000	0.000	0.000	0.000
317	A	335	LEU	0	0.081	0.030	28.339	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	336	ALA	0	0.062	0.038	27.324	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	337	THR	0	-0.034	-0.019	25.259	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	338	PHE	0	-0.039	-0.019	23.775	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	339	HIS	0	0.068	0.054	22.830	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	340	CYS	0	-0.047	0.000	21.831	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	341	LEU	0	0.043	0.025	15.476	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.704	-0.869	15.829	-0.548	-0.548	0.000	0.000	0.000	0.000
325	A	343	GLY	0	0.014	0.007	17.184	-0.044	-0.044	0.000	0.000	0.000	0.000
326	A	344	TYR	0	-0.063	-0.063	15.890	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	345	LEU	0	-0.028	-0.005	11.729	-0.056	-0.056	0.000	0.000	0.000	0.000
328	A	346	HIS	0	0.024	0.036	12.884	-0.075	-0.075	0.000	0.000	0.000	0.000
329	A	347	GLY	0	0.024	-0.001	14.969	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	348	VAL	0	-0.004	-0.006	9.494	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.004	0.002	10.248	-0.109	-0.109	0.000	0.000	0.000	0.000
332	A	350	GLY	0	0.020	0.009	11.332	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	351	THR	0	-0.027	0.004	13.032	0.101	0.101	0.000	0.000	0.000	0.000
334	A	352	GLN	0	-0.078	-0.045	13.322	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.029	0.035	16.604	0.052	0.052	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.018	-0.025	18.467	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	355	ASN	0	0.010	0.014	21.268	0.020	0.020	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.986	0.981	24.054	0.104	0.104	0.000	0.000	0.000	0.000
339	A	357	ALA	0	-0.054	-0.032	26.276	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	358	ASP	-1	-0.821	-0.878	20.485	-0.200	-0.200	0.000	0.000	0.000	0.000
341	A	359	LEU	0	0.014	0.008	19.192	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	360	PHE	0	-0.003	-0.002	16.868	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	361	ARG	1	0.803	0.862	13.715	0.630	0.630	0.000	0.000	0.000	0.000
344	A	362	LEU	0	0.002	0.004	13.473	-0.041	-0.041	0.000	0.000	0.000	0.000
345	A	363	ASP	-1	-0.759	-0.844	9.749	-0.703	-0.703	0.000	0.000	0.000	0.000
346	A	364	VAL	0	-0.026	0.002	6.326	-0.264	-0.264	0.000	0.000	0.000	0.000
347	A	365	GLU	-1	-0.937	-0.966	9.045	-0.681	-0.681	0.000	0.000	0.000	0.000
348	A	366	ARG	1	0.784	0.862	10.871	0.749	0.749	0.000	0.000	0.000	0.000
349	A	367	ALA	0	-0.006	-0.009	12.610	0.080	0.080	0.000	0.000	0.000	0.000
350	A	368	ILE	0	0.089	0.024	16.270	0.006	0.006	0.000	0.000	0.000	0.000
351	A	369	GLY	0	0.048	0.025	18.502	0.028	0.028	0.000	0.000	0.000	0.000
352	A	370	LEU	0	-0.027	-0.006	15.039	0.036	0.036	0.000	0.000	0.000	0.000
353	A	371	VAL	0	-0.001	-0.005	18.728	0.018	0.018	0.000	0.000	0.000	0.000
354	A	372	ASN	0	-0.013	-0.012	20.496	0.015	0.015	0.000	0.000	0.000	0.000
355	A	373	LYS	1	0.815	0.935	18.362	0.358	0.358	0.000	0.000	0.000	0.000
356	A	374	SER	0	0.027	-0.004	23.570	0.014	0.014	0.000	0.000	0.000	0.000
357	A	375	VAL	0	-0.041	-0.021	24.491	0.017	0.017	0.000	0.000	0.000	0.000
358	A	376	ASP	-1	-0.825	-0.904	26.833	-0.193	-0.193	0.000	0.000	0.000	0.000
359	A	377	GLY	0	-0.015	-0.004	25.073	0.008	0.008	0.000	0.000	0.000	0.000
360	A	378	LEU	0	-0.003	-0.008	21.384	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	379	LYS	1	0.853	0.918	25.391	0.243	0.243	0.000	0.000	0.000	0.000
362	A	380	ASP	-1	-0.785	-0.885	28.014	-0.182	-0.182	0.000	0.000	0.000	0.000
363	A	381	GLU	-1	-0.904	-0.961	29.342	-0.181	-0.181	0.000	0.000	0.000	0.000
364	A	382	CYS	0	-0.111	-0.050	24.996	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	383	MET	0	-0.034	-0.015	26.752	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	384	VAL	0	-0.055	-0.010	23.581	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	385	PRO	0	0.023	0.010	26.931	0.007	0.007	0.000	0.000	0.000	0.000
368	A	386	GLY	0	0.037	0.010	27.413	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	387	LYS	1	0.850	0.928	27.508	0.161	0.161	0.000	0.000	0.000	0.000
370	A	388	TRP	0	0.010	0.000	20.987	0.010	0.010	0.000	0.000	0.000	0.000
371	A	389	ARG	1	0.865	0.932	22.637	0.209	0.209	0.000	0.000	0.000	0.000
372	A	390	VAL	0	-0.031	-0.025	26.383	0.013	0.013	0.000	0.000	0.000	0.000
373	A	391	LEU	0	0.067	0.060	28.702	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	392	LYS	1	1.028	0.998	30.404	0.120	0.120	0.000	0.000	0.000	0.000
375	A	393	ASN	0	-0.030	-0.010	32.626	0.001	0.001	0.000	0.000	0.000	0.000
376	A	394	LYS	1	0.837	0.906	33.731	0.105	0.105	0.000	0.000	0.000	0.000
377	A	395	GLY	0	0.045	0.012	34.314	0.003	0.003	0.000	0.000	0.000	0.000
378	A	396	MET	0	-0.067	0.002	35.020	0.005	0.005	0.000	0.000	0.000	0.000
379	A	397	ALA	0	0.000	-0.016	37.120	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	398	GLN	0	-0.029	-0.007	39.102	0.005	0.005	0.000	0.000	0.000	0.000
381	A	399	GLN	0	-0.002	-0.005	39.905	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	400	ASP	-1	-0.899	-0.954	42.596	-0.061	-0.061	0.000	0.000	0.000	0.000
383	A	401	ASP	-1	-0.912	-0.929	44.808	-0.052	-0.052	0.000	0.000	0.000	0.000
384	A	402	GLY	0	-0.049	-0.025	46.519	0.002	0.002	0.000	0.000	0.000	0.000
385	A	403	SER	0	-0.058	-0.039	46.585	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	404	TRP	0	-0.068	-0.047	40.280	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	405	GLU	-1	-0.906	-0.947	41.740	-0.058	-0.058	0.000	0.000	0.000	0.000
388	A	406	LEU	0	-0.028	-0.026	36.955	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	407	VAL	0	-0.014	-0.004	35.183	0.003	0.003	0.000	0.000	0.000	0.000
390	A	408	ASP	-1	-0.794	-0.875	33.220	-0.095	-0.095	0.000	0.000	0.000	0.000
391	A	409	HIS	1	0.848	0.910	31.486	0.072	0.072	0.000	0.000	0.000	0.000
392	A	410	GLU	-1	-0.748	-0.835	27.690	-0.098	-0.098	0.000	0.000	0.000	0.000
393	A	411	ILE	0	-0.033	-0.025	31.557	0.002	0.002	0.000	0.000	0.000	0.000
394	A	412	ASP	-1	-0.754	-0.881	27.347	-0.052	-0.052	0.000	0.000	0.000	0.000
395	A	413	ASP	-1	-0.869	-0.918	31.032	-0.030	-0.030	0.000	0.000	0.000	0.000
396	A	414	ASN	0	-0.031	-0.022	27.207	0.003	0.003	0.000	0.000	0.000	0.000
397	A	415	GLU	-1	-0.884	-0.933	29.351	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	416	ASP	-1	-0.849	-0.887	27.464	0.007	0.007	0.000	0.000	0.000	0.000
399	A	417	LEU	0	0.011	0.019	22.749	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PHE)