FMO DATABASE

FMODB ID: M9M5Z

Calculation Name: 2B5D-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B5D

Chain ID: X

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	518
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11932673.279384
FMO2-HF: Nuclear repulsion	11715377.045699
FMO2-HF: Total energy	-217296.233685
FMO2-MP2: Total energy	-217929.139169

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(X:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.927	-5.017	10.602	-5.015	-11.496	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.019

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	X	3	GLY	0	0.048	0.031	3.833	-0.292	1.509	-0.015	-0.869	-0.918	0.001
4	X	4	LYS	1	0.864	0.938	5.702	-0.802	-0.802	0.000	0.000	0.000	0.000
5	X	5	ILE	0	0.007	0.002	8.542	-0.018	-0.018	0.000	0.000	0.000	0.000
6	X	6	LEU	0	0.035	0.016	12.106	0.059	0.059	0.000	0.000	0.000	0.000
7	X	7	ILE	0	-0.009	0.008	14.879	-0.028	-0.028	0.000	0.000	0.000	0.000
8	X	8	PHE	0	-0.016	-0.023	18.257	0.026	0.026	0.000	0.000	0.000	0.000
9	X	9	LEU	0	0.037	0.031	21.177	-0.017	-0.017	0.000	0.000	0.000	0.000
10	X	10	HIS	0	0.051	-0.004	24.797	0.010	0.010	0.000	0.000	0.000	0.000
11	X	11	ALA	0	0.053	0.044	27.699	-0.007	-0.007	0.000	0.000	0.000	0.000
12	X	12	HIS	1	0.833	0.874	30.719	-0.004	-0.004	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.075	0.041	33.846	-0.004	-0.004	0.000	0.000	0.000	0.000
14	X	14	PRO	0	-0.031	-0.018	37.563	0.003	0.003	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.062	0.032	40.389	0.000	0.000	0.000	0.000	0.000	0.000
16	X	16	VAL	0	-0.092	-0.067	42.799	-0.002	-0.002	0.000	0.000	0.000	0.000
17	X	17	HIS	0	-0.012	-0.002	45.587	0.001	0.001	0.000	0.000	0.000	0.000
18	X	18	HIS	1	0.832	0.923	48.061	-0.007	-0.007	0.000	0.000	0.000	0.000
19	X	19	PRO	0	0.053	0.055	51.239	-0.001	-0.001	0.000	0.000	0.000	0.000
20	X	20	GLU	-1	-0.820	-0.910	53.384	0.010	0.010	0.000	0.000	0.000	0.000
21	X	21	TYR	0	-0.083	-0.046	54.553	-0.001	-0.001	0.000	0.000	0.000	0.000
22	X	22	ASP	-1	-0.884	-0.933	54.425	0.012	0.012	0.000	0.000	0.000	0.000
23	X	23	HIS	0	-0.021	-0.026	52.386	0.000	0.000	0.000	0.000	0.000	0.000
24	X	24	PHE	0	-0.009	0.003	49.939	-0.001	-0.001	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.037	0.019	48.981	0.000	0.000	0.000	0.000	0.000	0.000
26	X	26	GLU	-1	-0.926	-0.993	46.491	-0.004	-0.004	0.000	0.000	0.000	0.000
27	X	27	GLU	-1	-0.915	-0.962	45.175	0.012	0.012	0.000	0.000	0.000	0.000
28	X	28	ARG	1	0.913	0.961	45.055	0.003	0.003	0.000	0.000	0.000	0.000
29	X	29	TRP	0	-0.025	0.001	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
30	X	30	LEU	0	0.043	0.014	39.291	0.000	0.000	0.000	0.000	0.000	0.000
31	X	31	PHE	0	0.035	0.014	40.077	0.002	0.002	0.000	0.000	0.000	0.000
32	X	32	GLU	-1	-0.851	-0.933	40.242	-0.005	-0.005	0.000	0.000	0.000	0.000
33	X	33	ALA	0	0.022	0.021	36.080	0.000	0.000	0.000	0.000	0.000	0.000
34	X	34	ILE	0	-0.027	-0.013	35.856	0.002	0.002	0.000	0.000	0.000	0.000
35	X	35	THR	0	-0.006	0.010	36.779	0.004	0.004	0.000	0.000	0.000	0.000
36	X	36	GLU	-1	-0.953	-0.982	36.064	-0.006	-0.006	0.000	0.000	0.000	0.000
37	X	37	THR	0	-0.028	-0.008	30.724	-0.002	-0.002	0.000	0.000	0.000	0.000
38	X	38	TYR	0	-0.015	-0.026	31.868	0.003	0.003	0.000	0.000	0.000	0.000
39	X	39	ILE	0	0.026	0.014	32.216	0.006	0.006	0.000	0.000	0.000	0.000
40	X	40	PRO	0	0.017	0.004	31.983	0.005	0.005	0.000	0.000	0.000	0.000
41	X	41	LEU	0	-0.026	-0.002	26.537	0.001	0.001	0.000	0.000	0.000	0.000
42	X	42	LEU	0	0.000	0.006	28.129	0.007	0.007	0.000	0.000	0.000	0.000
43	X	43	MET	0	-0.055	-0.026	29.692	0.005	0.005	0.000	0.000	0.000	0.000
44	X	44	MET	0	-0.044	-0.001	23.445	0.007	0.007	0.000	0.000	0.000	0.000
45	X	45	PHE	0	-0.034	-0.032	24.575	0.005	0.005	0.000	0.000	0.000	0.000
46	X	46	ASP	-1	-1.017	-1.004	25.554	0.090	0.090	0.000	0.000	0.000	0.000
47	X	47	GLU	-1	-0.948	-0.967	27.552	0.060	0.060	0.000	0.000	0.000	0.000
48	X	48	ILE	0	-0.113	-0.041	20.310	0.001	0.001	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.925	-0.952	20.226	0.179	0.179	0.000	0.000	0.000	0.000
50	X	50	ASP	-1	-0.878	-0.956	16.388	0.267	0.267	0.000	0.000	0.000	0.000
51	X	51	PHE	0	-0.037	-0.023	17.814	-0.024	-0.024	0.000	0.000	0.000	0.000
52	X	52	ARG	1	0.828	0.904	14.441	-0.263	-0.263	0.000	0.000	0.000	0.000
53	X	53	LEU	0	-0.015	0.000	17.374	-0.031	-0.031	0.000	0.000	0.000	0.000
54	X	54	THR	0	0.028	0.012	18.515	0.027	0.027	0.000	0.000	0.000	0.000
55	X	55	MET	0	-0.011	-0.004	21.030	-0.018	-0.018	0.000	0.000	0.000	0.000
56	X	56	SER	0	-0.006	0.041	24.597	0.006	0.006	0.000	0.000	0.000	0.000
57	X	57	ILE	0	0.050	0.024	27.620	-0.006	-0.006	0.000	0.000	0.000	0.000
58	X	58	THR	0	-0.048	-0.002	30.986	0.000	0.000	0.000	0.000	0.000	0.000
59	X	59	PRO	0	0.094	0.045	33.307	0.000	0.000	0.000	0.000	0.000	0.000
60	X	60	PRO	0	-0.029	-0.018	36.281	-0.001	-0.001	0.000	0.000	0.000	0.000
61	X	61	LEU	0	-0.003	0.004	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
62	X	62	MET	0	-0.001	0.004	31.940	0.002	0.002	0.000	0.000	0.000	0.000
63	X	63	GLU	-1	-0.760	-0.849	37.031	0.040	0.040	0.000	0.000	0.000	0.000
64	X	64	MET	0	-0.052	-0.006	39.817	-0.002	-0.002	0.000	0.000	0.000	0.000
65	X	65	LEU	0	0.010	0.008	35.730	0.000	0.000	0.000	0.000	0.000	0.000
66	X	66	SER	0	-0.061	-0.018	39.855	0.002	0.002	0.000	0.000	0.000	0.000
67	X	67	SER	0	0.003	0.008	41.380	0.001	0.001	0.000	0.000	0.000	0.000
68	X	68	ARG	1	1.037	0.997	44.877	-0.040	-0.040	0.000	0.000	0.000	0.000
69	X	69	ASP	-1	-0.861	-0.915	46.889	0.024	0.024	0.000	0.000	0.000	0.000
70	X	70	LEU	0	-0.061	-0.043	44.085	-0.002	-0.002	0.000	0.000	0.000	0.000
71	X	71	GLN	0	-0.013	-0.010	42.192	-0.002	-0.002	0.000	0.000	0.000	0.000
72	X	72	GLU	-1	-0.880	-0.930	45.409	0.025	0.025	0.000	0.000	0.000	0.000
73	X	73	LYS	1	0.865	0.928	48.528	-0.019	-0.019	0.000	0.000	0.000	0.000
74	X	74	TYR	0	-0.043	-0.042	41.039	-0.001	-0.001	0.000	0.000	0.000	0.000
75	X	75	GLU	-1	-0.808	-0.902	46.083	0.028	0.028	0.000	0.000	0.000	0.000
76	X	76	ARG	1	0.989	0.998	47.270	-0.017	-0.017	0.000	0.000	0.000	0.000
77	X	77	HIS	0	-0.070	-0.037	44.673	-0.004	-0.004	0.000	0.000	0.000	0.000
78	X	78	MET	0	-0.009	-0.006	42.321	-0.003	-0.003	0.000	0.000	0.000	0.000
79	X	79	GLU	-1	-0.874	-0.935	46.660	0.019	0.019	0.000	0.000	0.000	0.000
80	X	80	LYS	1	0.923	0.972	49.839	-0.007	-0.007	0.000	0.000	0.000	0.000
81	X	81	LEU	0	-0.012	0.002	44.355	-0.002	-0.002	0.000	0.000	0.000	0.000
82	X	82	ILE	0	0.038	0.014	45.653	-0.002	-0.002	0.000	0.000	0.000	0.000
83	X	83	GLU	-1	-0.911	-0.920	48.699	0.007	0.007	0.000	0.000	0.000	0.000
84	X	84	LEU	0	-0.023	-0.015	49.976	-0.001	-0.001	0.000	0.000	0.000	0.000
85	X	85	ALA	0	-0.001	-0.002	47.581	-0.002	-0.002	0.000	0.000	0.000	0.000
86	X	86	ASN	0	0.038	-0.013	49.412	-0.002	-0.002	0.000	0.000	0.000	0.000
87	X	87	LYS	1	0.917	0.961	52.151	-0.003	-0.003	0.000	0.000	0.000	0.000
88	X	88	GLU	-1	-0.767	-0.836	50.508	-0.008	-0.008	0.000	0.000	0.000	0.000
89	X	89	VAL	0	-0.033	0.028	49.985	-0.001	-0.001	0.000	0.000	0.000	0.000
90	X	90	GLU	-1	-0.950	-0.994	51.720	0.001	0.001	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.910	0.973	55.261	0.006	0.006	0.000	0.000	0.000	0.000
92	X	92	THR	0	0.028	-0.020	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
93	X	93	LYS	1	0.845	0.954	53.595	-0.003	-0.003	0.000	0.000	0.000	0.000
94	X	94	LYS	1	0.932	0.960	54.844	0.005	0.005	0.000	0.000	0.000	0.000
95	X	95	GLU	-1	-0.849	-0.909	53.297	-0.011	-0.011	0.000	0.000	0.000	0.000
96	X	96	HIS	0	0.059	0.019	48.089	0.002	0.002	0.000	0.000	0.000	0.000
97	X	97	PRO	0	0.067	0.027	48.867	0.001	0.001	0.000	0.000	0.000	0.000
98	X	98	LEU	0	0.008	0.020	43.422	0.002	0.002	0.000	0.000	0.000	0.000
99	X	99	LYS	1	0.893	0.972	45.837	0.015	0.015	0.000	0.000	0.000	0.000
100	X	100	HIS	0	-0.021	-0.013	48.011	0.003	0.003	0.000	0.000	0.000	0.000
101	X	101	LYS	1	0.919	0.956	40.629	0.014	0.014	0.000	0.000	0.000	0.000
102	X	102	MET	0	0.010	0.011	40.315	0.003	0.003	0.000	0.000	0.000	0.000
103	X	103	ALA	0	0.018	0.025	44.296	0.002	0.002	0.000	0.000	0.000	0.000
104	X	104	LYS	1	0.883	0.934	45.830	-0.002	-0.002	0.000	0.000	0.000	0.000
105	X	105	PHE	0	0.025	0.026	36.868	0.002	0.002	0.000	0.000	0.000	0.000
106	X	106	TYR	0	-0.026	-0.047	40.970	0.002	0.002	0.000	0.000	0.000	0.000
107	X	107	ARG	1	0.945	0.975	43.484	-0.008	-0.008	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.942	-0.961	40.499	0.020	0.020	0.000	0.000	0.000	0.000
109	X	109	HIS	0	0.026	0.014	35.565	0.005	0.005	0.000	0.000	0.000	0.000
110	X	110	PHE	0	0.011	-0.014	40.128	0.002	0.002	0.000	0.000	0.000	0.000
111	X	111	GLU	-1	-0.932	-0.957	42.509	0.021	0.021	0.000	0.000	0.000	0.000
112	X	112	LYS	1	0.955	0.971	36.417	-0.038	-0.038	0.000	0.000	0.000	0.000
113	X	113	ILE	0	0.026	0.008	37.313	0.004	0.004	0.000	0.000	0.000	0.000
114	X	114	LEU	0	-0.002	-0.003	39.318	0.003	0.003	0.000	0.000	0.000	0.000
115	X	115	ASN	0	-0.027	-0.018	40.556	0.005	0.005	0.000	0.000	0.000	0.000
116	X	116	VAL	0	0.006	0.025	35.126	0.004	0.004	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.057	-0.014	38.312	0.003	0.003	0.000	0.000	0.000	0.000
118	X	118	ARG	1	0.868	0.926	40.136	-0.027	-0.027	0.000	0.000	0.000	0.000
119	X	119	SER	0	-0.044	-0.032	38.013	0.002	0.002	0.000	0.000	0.000	0.000
120	X	120	TYR	0	-0.053	-0.008	32.911	0.007	0.007	0.000	0.000	0.000	0.000
121	X	121	ASP	-1	-0.922	-0.955	39.254	0.043	0.043	0.000	0.000	0.000	0.000
122	X	122	GLY	0	0.032	0.016	41.745	-0.002	-0.002	0.000	0.000	0.000	0.000
123	X	123	ASN	0	-0.047	-0.039	38.602	-0.003	-0.003	0.000	0.000	0.000	0.000
124	X	124	ILE	0	0.067	0.020	35.406	0.004	0.004	0.000	0.000	0.000	0.000
125	X	125	LEU	0	-0.038	-0.018	33.886	0.004	0.004	0.000	0.000	0.000	0.000
126	X	126	GLU	-1	-0.921	-0.952	33.347	0.072	0.072	0.000	0.000	0.000	0.000
127	X	127	GLY	0	0.044	0.012	32.571	0.007	0.007	0.000	0.000	0.000	0.000
128	X	128	PHE	0	0.002	-0.019	28.437	0.006	0.006	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.901	0.958	28.550	-0.081	-0.081	0.000	0.000	0.000	0.000
130	X	130	LYS	1	0.941	0.983	29.046	-0.082	-0.082	0.000	0.000	0.000	0.000
131	X	131	TYR	0	0.041	0.003	25.133	0.007	0.007	0.000	0.000	0.000	0.000
132	X	132	GLN	0	0.007	0.000	24.396	0.016	0.016	0.000	0.000	0.000	0.000
133	X	133	GLU	-1	-0.979	-0.992	24.415	0.133	0.133	0.000	0.000	0.000	0.000
134	X	134	THR	0	-0.090	-0.041	23.264	0.014	0.014	0.000	0.000	0.000	0.000
135	X	135	GLY	0	0.019	0.014	20.561	0.021	0.021	0.000	0.000	0.000	0.000
136	X	136	LYS	1	0.919	0.972	19.106	-0.157	-0.157	0.000	0.000	0.000	0.000
137	X	137	LEU	0	-0.020	-0.012	19.960	-0.016	-0.016	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.803	-0.829	20.235	0.168	0.168	0.000	0.000	0.000	0.000
139	X	139	ILE	0	-0.025	-0.013	22.439	-0.019	-0.019	0.000	0.000	0.000	0.000
140	X	140	VAL	0	0.006	0.026	23.287	0.004	0.004	0.000	0.000	0.000	0.000
141	X	141	THR	0	0.004	-0.011	26.282	-0.012	-0.012	0.000	0.000	0.000	0.000
142	X	142	CYS	0	-0.095	-0.055	28.967	-0.006	-0.006	0.000	0.000	0.000	0.000
143	X	143	ASN	0	0.074	0.017	31.514	0.003	0.003	0.000	0.000	0.000	0.000
144	X	144	ALA	0	-0.037	-0.023	34.484	-0.002	-0.002	0.000	0.000	0.000	0.000
145	X	145	THR	0	0.019	-0.011	37.662	0.000	0.000	0.000	0.000	0.000	0.000
146	X	146	HIS	1	0.763	0.881	32.421	-0.007	-0.007	0.000	0.000	0.000	0.000
147	X	147	ALA	0	0.033	0.026	36.263	-0.005	-0.005	0.000	0.000	0.000	0.000
148	X	148	PHE	0	0.032	0.010	33.621	0.003	0.003	0.000	0.000	0.000	0.000
149	X	149	LEU	0	0.016	-0.002	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
150	X	150	PRO	0	0.061	0.047	33.901	0.001	0.001	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.034	-0.006	36.709	-0.002	-0.002	0.000	0.000	0.000	0.000
152	X	152	TYR	0	-0.003	-0.023	39.624	0.000	0.000	0.000	0.000	0.000	0.000
153	X	153	GLN	0	0.010	0.004	36.666	0.003	0.003	0.000	0.000	0.000	0.000
154	X	154	MET	0	-0.035	-0.004	39.674	0.001	0.001	0.000	0.000	0.000	0.000
155	X	155	TYR	0	-0.047	-0.032	42.518	0.000	0.000	0.000	0.000	0.000	0.000
156	X	156	PRO	0	0.086	0.025	40.386	0.002	0.002	0.000	0.000	0.000	0.000
157	X	157	GLU	-1	-0.828	-0.916	40.701	0.020	0.020	0.000	0.000	0.000	0.000
158	X	158	VAL	0	-0.043	-0.025	42.102	0.002	0.002	0.000	0.000	0.000	0.000
159	X	159	VAL	0	-0.024	0.003	36.543	0.002	0.002	0.000	0.000	0.000	0.000
160	X	160	ASN	0	0.087	0.046	37.191	0.006	0.006	0.000	0.000	0.000	0.000
161	X	161	ALA	0	-0.021	0.010	38.011	0.004	0.004	0.000	0.000	0.000	0.000
162	X	162	GLN	0	-0.030	-0.028	37.331	0.003	0.003	0.000	0.000	0.000	0.000
163	X	163	ILE	0	0.032	0.027	32.979	0.002	0.002	0.000	0.000	0.000	0.000
164	X	164	THR	0	-0.036	-0.027	35.103	0.003	0.003	0.000	0.000	0.000	0.000
165	X	165	VAL	0	-0.041	-0.022	37.158	0.003	0.003	0.000	0.000	0.000	0.000
166	X	166	GLY	0	0.046	0.019	35.075	0.001	0.001	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.014	0.009	31.783	0.003	0.003	0.000	0.000	0.000	0.000
168	X	168	LYS	1	1.003	0.994	34.111	-0.054	-0.054	0.000	0.000	0.000	0.000
169	X	169	ASN	0	-0.100	-0.055	37.060	0.002	0.002	0.000	0.000	0.000	0.000
170	X	170	TYR	0	0.036	0.001	27.426	0.000	0.000	0.000	0.000	0.000	0.000
171	X	171	GLU	-1	-0.906	-0.949	33.729	0.083	0.083	0.000	0.000	0.000	0.000
172	X	172	LYS	1	0.753	0.877	35.031	-0.042	-0.042	0.000	0.000	0.000	0.000
173	X	173	HIS	1	0.802	0.891	35.569	-0.049	-0.049	0.000	0.000	0.000	0.000
174	X	174	MET	0	-0.012	-0.005	31.203	0.002	0.002	0.000	0.000	0.000	0.000
175	X	175	LYS	1	0.806	0.909	33.003	-0.064	-0.064	0.000	0.000	0.000	0.000
176	X	176	LYS	1	0.996	1.004	25.073	-0.148	-0.148	0.000	0.000	0.000	0.000
177	X	177	HIS	0	0.016	0.009	29.722	-0.012	-0.012	0.000	0.000	0.000	0.000
178	X	178	PRO	0	-0.032	-0.003	28.071	0.008	0.008	0.000	0.000	0.000	0.000
179	X	179	ARG	0	0.142	0.146	20.587	-0.028	-0.028	0.000	0.000	0.000	0.000
180	X	180	GLY	0	0.064	0.039	23.712	0.000	0.000	0.000	0.000	0.000	0.000
181	X	181	ILE	0	-0.079	-0.043	24.592	-0.008	-0.008	0.000	0.000	0.000	0.000
182	X	182	TRP	0	0.014	0.003	23.579	-0.001	-0.001	0.000	0.000	0.000	0.000
183	X	183	LEU	0	0.071	0.034	27.307	0.000	0.000	0.000	0.000	0.000	0.000
184	X	184	ALA	0	-0.028	-0.019	29.607	-0.006	-0.006	0.000	0.000	0.000	0.000
185	X	185	GLH	0	-0.018	-0.017	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
186	X	186	CYS	0	-0.001	0.006	26.231	-0.007	-0.007	0.000	0.000	0.000	0.000
187	X	187	GLY	0	-0.013	-0.016	28.645	-0.003	-0.003	0.000	0.000	0.000	0.000
188	X	188	TYR	0	-0.055	-0.040	28.396	0.008	0.008	0.000	0.000	0.000	0.000
189	X	189	TYR	0	0.022	-0.004	30.601	-0.006	-0.006	0.000	0.000	0.000	0.000
190	X	190	GLN	0	0.051	0.012	29.153	0.005	0.005	0.000	0.000	0.000	0.000
191	X	191	GLY	0	0.017	0.021	31.168	-0.001	-0.001	0.000	0.000	0.000	0.000
192	X	192	LEU	0	-0.092	-0.042	31.109	0.006	0.006	0.000	0.000	0.000	0.000
193	X	193	ASP	-1	-0.803	-0.914	27.885	0.043	0.043	0.000	0.000	0.000	0.000
194	X	194	LEU	0	0.046	0.031	29.554	0.010	0.010	0.000	0.000	0.000	0.000
195	X	195	TYR	0	0.025	0.020	32.287	0.006	0.006	0.000	0.000	0.000	0.000
196	X	196	LEU	0	-0.008	0.007	27.733	0.002	0.002	0.000	0.000	0.000	0.000
197	X	197	ALA	0	0.076	0.042	29.356	0.008	0.008	0.000	0.000	0.000	0.000
198	X	198	GLN	0	-0.044	-0.036	30.259	0.004	0.004	0.000	0.000	0.000	0.000
199	X	199	ASN	0	-0.071	-0.024	32.621	0.001	0.001	0.000	0.000	0.000	0.000
200	X	200	ASN	0	-0.015	-0.013	30.026	0.003	0.003	0.000	0.000	0.000	0.000
201	X	201	VAL	0	-0.069	-0.029	26.354	0.007	0.007	0.000	0.000	0.000	0.000
202	X	202	GLH	0	-0.050	-0.114	22.561	0.012	0.012	0.000	0.000	0.000	0.000
203	X	203	TYR	0	-0.078	-0.104	20.603	0.003	0.003	0.000	0.000	0.000	0.000
204	X	204	PHE	0	0.013	0.008	22.590	-0.010	-0.010	0.000	0.000	0.000	0.000
205	X	205	PHE	0	-0.015	-0.006	18.813	0.007	0.007	0.000	0.000	0.000	0.000
206	X	206	VAL	0	-0.010	0.003	22.163	-0.003	-0.003	0.000	0.000	0.000	0.000
207	X	207	ASP	-1	-0.755	-0.904	22.692	-0.083	-0.083	0.000	0.000	0.000	0.000
208	X	208	SER	0	0.000	-0.003	20.327	0.006	0.006	0.000	0.000	0.000	0.000
209	X	209	HIS	0	0.000	0.001	21.924	-0.003	-0.003	0.000	0.000	0.000	0.000
210	X	210	ALA	0	-0.004	0.007	23.379	0.001	0.001	0.000	0.000	0.000	0.000
211	X	211	PHE	0	0.002	-0.009	16.572	0.005	0.005	0.000	0.000	0.000	0.000
212	X	212	TRP	0	-0.040	-0.033	18.515	0.002	0.002	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.007	-0.020	22.172	-0.008	-0.008	0.000	0.000	0.000	0.000
214	X	214	ALA	0	-0.012	0.023	22.628	0.008	0.008	0.000	0.000	0.000	0.000
215	X	215	ASP	-1	-0.929	-0.957	24.741	-0.048	-0.048	0.000	0.000	0.000	0.000
216	X	216	GLU	-1	-1.007	-1.009	20.517	-0.085	-0.085	0.000	0.000	0.000	0.000
217	X	217	GLN	0	-0.093	-0.034	18.924	-0.009	-0.009	0.000	0.000	0.000	0.000
218	X	218	PRO	0	0.012	-0.008	16.421	-0.005	-0.005	0.000	0.000	0.000	0.000
219	X	219	ARG	1	0.876	0.935	11.997	-0.053	-0.053	0.000	0.000	0.000	0.000
220	X	220	TYR	0	-0.084	-0.050	8.246	-0.076	-0.076	0.000	0.000	0.000	0.000
221	X	221	GLY	0	0.068	0.028	11.634	-0.008	-0.008	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.070	-0.037	14.666	0.043	0.043	0.000	0.000	0.000	0.000
223	X	223	TYR	0	-0.040	-0.020	10.338	-0.004	-0.004	0.000	0.000	0.000	0.000
224	X	224	ARG	1	0.917	0.960	7.516	-0.801	-0.801	0.000	0.000	0.000	0.000
225	X	225	PRO	0	-0.022	0.009	12.408	-0.054	-0.054	0.000	0.000	0.000	0.000
226	X	226	ILE	0	0.001	0.016	15.245	0.018	0.018	0.000	0.000	0.000	0.000
227	X	227	MET	0	-0.003	0.004	17.834	0.007	0.007	0.000	0.000	0.000	0.000
228	X	228	THR	0	0.015	-0.009	20.597	-0.016	-0.016	0.000	0.000	0.000	0.000
229	X	229	PRO	0	0.022	-0.001	24.085	0.013	0.013	0.000	0.000	0.000	0.000
230	X	230	SER	0	-0.025	-0.013	26.098	0.003	0.003	0.000	0.000	0.000	0.000
231	X	231	GLY	0	-0.014	-0.010	23.997	0.003	0.003	0.000	0.000	0.000	0.000
232	X	232	VAL	0	-0.072	-0.018	23.593	0.014	0.014	0.000	0.000	0.000	0.000
233	X	233	PHE	0	0.042	0.014	17.423	-0.010	-0.010	0.000	0.000	0.000	0.000
234	X	234	ALA	0	0.001	0.016	20.173	-0.012	-0.012	0.000	0.000	0.000	0.000
235	X	235	PHE	0	0.001	-0.008	14.385	0.005	0.005	0.000	0.000	0.000	0.000
236	X	236	ALA	0	0.014	0.007	17.856	-0.013	-0.013	0.000	0.000	0.000	0.000
237	X	237	ARG	1	0.879	0.940	17.840	0.086	0.086	0.000	0.000	0.000	0.000
238	X	238	ASP	-1	-0.691	-0.842	16.098	-0.297	-0.297	0.000	0.000	0.000	0.000
239	X	239	PRO	0	-0.046	-0.011	17.797	0.008	0.008	0.000	0.000	0.000	0.000
240	X	240	GLU	-1	-0.919	-0.974	16.347	-0.419	-0.419	0.000	0.000	0.000	0.000
241	X	241	SER	0	-0.113	-0.072	17.346	-0.013	-0.013	0.000	0.000	0.000	0.000
242	X	242	SER	0	-0.037	-0.008	20.131	0.032	0.032	0.000	0.000	0.000	0.000
243	X	243	GLU	-1	-0.786	-0.918	23.745	-0.092	-0.092	0.000	0.000	0.000	0.000
244	X	244	GLN	0	-0.033	-0.024	26.835	0.006	0.006	0.000	0.000	0.000	0.000
245	X	245	VAL	0	0.009	0.016	22.266	0.002	0.002	0.000	0.000	0.000	0.000
246	X	246	TRP	0	-0.004	-0.021	21.932	0.003	0.003	0.000	0.000	0.000	0.000
247	X	247	SER	0	-0.004	0.012	27.936	0.014	0.014	0.000	0.000	0.000	0.000
248	X	248	ALA	0	0.055	0.026	31.110	-0.004	-0.004	0.000	0.000	0.000	0.000
249	X	249	ALA	0	-0.057	-0.035	34.078	-0.001	-0.001	0.000	0.000	0.000	0.000
250	X	250	VAL	0	-0.082	-0.060	29.669	0.000	0.000	0.000	0.000	0.000	0.000
251	X	251	GLY	0	0.051	0.044	28.483	-0.012	-0.012	0.000	0.000	0.000	0.000
252	X	252	TYR	0	-0.055	-0.041	22.613	0.007	0.007	0.000	0.000	0.000	0.000
253	X	253	PRO	0	0.019	0.008	28.438	0.005	0.005	0.000	0.000	0.000	0.000
254	X	254	GLY	0	0.018	0.006	31.570	0.007	0.007	0.000	0.000	0.000	0.000
255	X	255	ASP	-1	-0.856	-0.908	31.938	-0.082	-0.082	0.000	0.000	0.000	0.000
256	X	256	PRO	0	0.007	-0.001	33.965	0.007	0.007	0.000	0.000	0.000	0.000
257	X	257	ARG	1	0.727	0.851	31.066	0.087	0.087	0.000	0.000	0.000	0.000
258	X	258	TYR	0	-0.038	-0.046	29.171	0.008	0.008	0.000	0.000	0.000	0.000
259	X	259	ARG	1	0.896	0.944	35.999	0.017	0.017	0.000	0.000	0.000	0.000
260	X	260	GLU	-1	-0.871	-0.949	37.978	-0.043	-0.043	0.000	0.000	0.000	0.000
261	X	261	PHE	0	0.005	0.006	38.662	0.004	0.004	0.000	0.000	0.000	0.000
262	X	262	TYR	0	-0.052	-0.038	40.703	0.004	0.004	0.000	0.000	0.000	0.000
263	X	263	ARG	1	0.881	0.947	44.197	0.026	0.026	0.000	0.000	0.000	0.000
264	X	264	ASP	-1	-0.668	-0.809	45.273	-0.010	-0.010	0.000	0.000	0.000	0.000
265	X	265	ILE	0	0.049	0.032	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
266	X	266	GLY	0	0.019	0.022	50.032	0.001	0.001	0.000	0.000	0.000	0.000
267	X	267	PHE	0	-0.076	-0.054	48.582	0.000	0.000	0.000	0.000	0.000	0.000
268	X	268	ASP	-1	-0.903	-0.932	50.731	-0.019	-0.019	0.000	0.000	0.000	0.000
269	X	269	ARG	1	0.711	0.824	53.267	0.008	0.008	0.000	0.000	0.000	0.000
270	X	270	GLU	-1	-0.926	-0.965	55.636	-0.009	-0.009	0.000	0.000	0.000	0.000
271	X	271	MET	0	0.014	-0.008	58.572	0.001	0.001	0.000	0.000	0.000	0.000
272	X	272	GLU	-1	-0.941	-0.975	60.269	-0.002	-0.002	0.000	0.000	0.000	0.000
273	X	273	TYR	0	-0.017	-0.012	54.206	0.001	0.001	0.000	0.000	0.000	0.000
274	X	274	ILE	0	-0.017	-0.008	52.788	0.001	0.001	0.000	0.000	0.000	0.000
275	X	275	LYS	1	0.986	0.993	56.113	0.003	0.003	0.000	0.000	0.000	0.000
276	X	276	ASP	-1	-0.908	-0.945	57.493	0.002	0.002	0.000	0.000	0.000	0.000
277	X	277	TYR	0	-0.073	-0.074	52.172	0.001	0.001	0.000	0.000	0.000	0.000
278	X	278	ILE	0	-0.103	-0.035	52.020	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	279	ASP	-1	-0.854	-0.938	53.804	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	280	PRO	0	0.025	0.022	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
281	X	281	SER	0	-0.056	-0.021	57.593	0.000	0.000	0.000	0.000	0.000	0.000
282	X	282	GLY	0	-0.062	-0.035	58.488	-0.001	-0.001	0.000	0.000	0.000	0.000
283	X	283	VAL	0	-0.015	-0.006	55.296	-0.001	-0.001	0.000	0.000	0.000	0.000
284	X	284	ARG	1	0.859	0.913	53.548	0.012	0.012	0.000	0.000	0.000	0.000
285	X	285	ILE	0	-0.010	0.004	49.401	-0.001	-0.001	0.000	0.000	0.000	0.000
286	X	286	ASN	0	-0.010	-0.015	44.347	0.000	0.000	0.000	0.000	0.000	0.000
287	X	287	THR	0	-0.035	-0.070	47.404	0.002	0.002	0.000	0.000	0.000	0.000
288	X	288	GLY	0	0.017	0.010	43.332	0.002	0.002	0.000	0.000	0.000	0.000
289	X	289	ILE	0	-0.041	0.002	43.104	0.000	0.000	0.000	0.000	0.000	0.000
290	X	290	LYS	1	0.883	0.954	41.085	0.016	0.016	0.000	0.000	0.000	0.000
291	X	291	TYR	0	-0.017	-0.035	43.545	0.000	0.000	0.000	0.000	0.000	0.000
292	X	292	HIS	0	0.016	0.020	44.274	0.000	0.000	0.000	0.000	0.000	0.000
293	X	293	ARG	1	0.910	0.968	39.689	0.046	0.046	0.000	0.000	0.000	0.000
294	X	294	ILE	0	0.016	0.016	36.404	0.001	0.001	0.000	0.000	0.000	0.000
295	X	295	THR	0	-0.073	-0.029	40.235	0.001	0.001	0.000	0.000	0.000	0.000
296	X	296	SER	0	-0.023	-0.030	40.642	-0.003	-0.003	0.000	0.000	0.000	0.000
297	X	297	LYS	1	0.957	0.980	35.536	0.083	0.083	0.000	0.000	0.000	0.000
298	X	298	SER	0	-0.006	0.011	41.510	0.000	0.000	0.000	0.000	0.000	0.000
299	X	299	LEU	0	0.048	0.010	44.914	0.001	0.001	0.000	0.000	0.000	0.000
300	X	300	ASP	-1	-0.832	-0.866	47.008	-0.032	-0.032	0.000	0.000	0.000	0.000
301	X	301	ALA	0	0.017	-0.010	47.260	0.000	0.000	0.000	0.000	0.000	0.000
302	X	302	SER	0	-0.074	-0.061	48.256	0.002	0.002	0.000	0.000	0.000	0.000
303	X	303	GLN	0	-0.072	-0.060	48.788	0.000	0.000	0.000	0.000	0.000	0.000
304	X	304	LYS	1	0.809	0.934	42.498	0.043	0.043	0.000	0.000	0.000	0.000
305	X	305	GLU	-1	-0.855	-0.932	44.712	-0.037	-0.037	0.000	0.000	0.000	0.000
306	X	306	TYR	0	-0.036	-0.042	44.739	0.001	0.001	0.000	0.000	0.000	0.000
307	X	307	TYR	0	-0.038	-0.038	35.785	0.000	0.000	0.000	0.000	0.000	0.000
308	X	308	ASP	-1	-0.856	-0.946	39.989	-0.023	-0.023	0.000	0.000	0.000	0.000
309	X	309	ILE	0	-0.003	-0.016	35.995	-0.003	-0.003	0.000	0.000	0.000	0.000
310	X	310	ASP	-1	-0.872	-0.939	35.637	-0.014	-0.014	0.000	0.000	0.000	0.000
311	X	311	LEU	0	0.034	0.014	34.651	-0.004	-0.004	0.000	0.000	0.000	0.000
312	X	312	ALA	0	-0.025	0.000	33.956	-0.006	-0.006	0.000	0.000	0.000	0.000
313	X	313	MET	0	-0.007	-0.013	31.187	-0.005	-0.005	0.000	0.000	0.000	0.000
314	X	314	GLU	-1	-0.949	-0.962	29.912	-0.051	-0.051	0.000	0.000	0.000	0.000
315	X	315	ALA	0	-0.014	-0.004	29.387	-0.010	-0.010	0.000	0.000	0.000	0.000
316	X	316	VAL	0	0.018	0.008	26.390	-0.010	-0.010	0.000	0.000	0.000	0.000
317	X	317	GLU	-1	-0.833	-0.890	24.622	-0.057	-0.057	0.000	0.000	0.000	0.000
318	X	318	GLU	-1	-0.838	-0.912	24.353	-0.114	-0.114	0.000	0.000	0.000	0.000
319	X	319	HIS	0	0.037	0.048	24.273	-0.015	-0.015	0.000	0.000	0.000	0.000
320	X	320	ALA	0	0.021	0.013	21.755	-0.022	-0.022	0.000	0.000	0.000	0.000
321	X	321	ARG	1	0.889	0.930	19.756	0.073	0.073	0.000	0.000	0.000	0.000
322	X	322	ASP	-1	-0.808	-0.882	19.511	-0.266	-0.266	0.000	0.000	0.000	0.000
323	X	323	PHE	0	-0.008	-0.015	18.554	-0.049	-0.049	0.000	0.000	0.000	0.000
324	X	324	LEU	0	0.049	0.022	14.283	-0.042	-0.042	0.000	0.000	0.000	0.000
325	X	325	HIS	0	-0.026	-0.007	14.810	-0.053	-0.053	0.000	0.000	0.000	0.000
326	X	326	LYS	1	0.854	0.917	15.022	0.186	0.186	0.000	0.000	0.000	0.000
327	X	327	LYS	1	0.869	0.947	13.152	0.287	0.287	0.000	0.000	0.000	0.000
328	X	328	GLU	-1	-0.816	-0.862	10.398	-0.622	-0.622	0.000	0.000	0.000	0.000
329	X	329	SER	0	-0.063	-0.032	10.089	-0.262	-0.262	0.000	0.000	0.000	0.000
330	X	330	GLN	0	-0.027	-0.030	10.780	-0.126	-0.126	0.000	0.000	0.000	0.000
331	X	331	ALA	0	0.054	0.026	7.110	-0.062	-0.062	0.000	0.000	0.000	0.000
332	X	332	ARG	1	0.882	0.944	6.082	0.930	0.930	0.000	0.000	0.000	0.000
333	X	333	ARG	1	0.931	0.975	6.179	0.373	0.373	0.000	0.000	0.000	0.000
334	X	334	LEU	0	-0.020	-0.010	7.326	-0.031	-0.031	0.000	0.000	0.000	0.000
335	X	335	MET	0	0.003	-0.003	2.077	-2.739	-2.963	5.936	-1.371	-4.340	-0.007
336	X	336	ASP	-1	-0.989	-0.981	3.199	-4.245	-3.327	0.102	-0.346	-0.674	-0.004
337	X	337	ILE	0	-0.008	0.002	5.327	0.252	0.308	-0.001	-0.001	-0.052	0.000
338	X	338	MET	0	-0.126	-0.045	4.940	0.419	0.419	0.000	0.000	0.000	0.000
339	X	339	GLY	0	0.012	0.010	2.730	0.258	0.584	0.255	-0.167	-0.415	0.000
340	X	340	VAL	0	-0.024	-0.019	3.171	0.408	1.522	0.423	-0.289	-1.249	-0.004
341	X	341	GLU	-1	-0.907	-0.976	2.166	-1.157	0.555	3.892	-1.940	-3.664	-0.014
342	X	342	PRO	0	-0.007	0.012	4.516	-1.025	-0.818	0.010	-0.032	-0.184	0.000
343	X	343	VAL	0	-0.059	-0.038	7.694	0.020	0.020	0.000	0.000	0.000	0.000
344	X	344	ILE	0	-0.004	0.005	10.321	-0.039	-0.039	0.000	0.000	0.000	0.000
345	X	345	VAL	0	0.025	0.012	12.914	0.031	0.031	0.000	0.000	0.000	0.000
346	X	346	ALA	0	0.016	0.002	16.184	-0.028	-0.028	0.000	0.000	0.000	0.000
347	X	347	PRO	0	-0.017	0.007	18.852	0.017	0.017	0.000	0.000	0.000	0.000
348	X	348	PHE	0	0.009	0.000	20.870	-0.014	-0.014	0.000	0.000	0.000	0.000
349	X	349	ASP	-1	-0.870	-0.942	25.265	-0.007	-0.007	0.000	0.000	0.000	0.000
350	X	350	ALA	0	0.018	-0.001	28.082	-0.004	-0.004	0.000	0.000	0.000	0.000
351	X	351	GLU	-1	-0.891	-0.935	29.072	-0.007	-0.007	0.000	0.000	0.000	0.000
352	X	352	LEU	0	-0.062	-0.042	27.916	-0.003	-0.003	0.000	0.000	0.000	0.000
353	X	353	PHE	0	-0.040	-0.024	24.385	-0.005	-0.005	0.000	0.000	0.000	0.000
354	X	354	GLY	0	0.011	0.004	29.537	0.008	0.008	0.000	0.000	0.000	0.000
355	X	355	HIS	0	0.019	0.013	32.602	0.002	0.002	0.000	0.000	0.000	0.000
356	X	356	TRP	0	-0.083	-0.051	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
357	X	357	TRP	0	-0.015	0.010	26.524	-0.003	-0.003	0.000	0.000	0.000	0.000
358	X	358	PHE	0	-0.017	0.000	32.393	0.003	0.003	0.000	0.000	0.000	0.000
359	X	359	GLU	-1	-0.698	-0.865	31.217	-0.032	-0.032	0.000	0.000	0.000	0.000
360	X	360	GLY	0	0.017	0.011	28.426	-0.002	-0.002	0.000	0.000	0.000	0.000
361	X	361	VAL	0	0.055	0.011	27.004	-0.002	-0.002	0.000	0.000	0.000	0.000
362	X	362	PHE	0	0.000	0.017	26.459	0.005	0.005	0.000	0.000	0.000	0.000
363	X	363	PHE	0	0.027	0.004	22.004	-0.001	-0.001	0.000	0.000	0.000	0.000
364	X	364	LEU	0	-0.017	-0.010	21.364	-0.007	-0.007	0.000	0.000	0.000	0.000
365	X	365	LYS	1	0.928	0.984	21.680	-0.033	-0.033	0.000	0.000	0.000	0.000
366	X	366	ARG	1	0.817	0.871	21.635	0.023	0.023	0.000	0.000	0.000	0.000
367	X	367	PHE	0	-0.017	-0.009	15.763	-0.010	-0.010	0.000	0.000	0.000	0.000
368	X	368	PHE	0	0.017	-0.005	17.366	-0.011	-0.011	0.000	0.000	0.000	0.000
369	X	369	GLU	-1	-0.802	-0.890	16.700	0.046	0.046	0.000	0.000	0.000	0.000
370	X	370	LEU	0	-0.041	-0.019	17.123	0.013	0.013	0.000	0.000	0.000	0.000
371	X	371	VAL	0	-0.041	-0.026	11.949	-0.025	-0.025	0.000	0.000	0.000	0.000
372	X	372	ASN	0	-0.053	-0.033	12.280	0.019	0.019	0.000	0.000	0.000	0.000
373	X	373	GLU	-1	-0.952	-0.965	12.875	0.231	0.231	0.000	0.000	0.000	0.000
374	X	374	SER	0	-0.095	-0.067	10.689	-0.014	-0.014	0.000	0.000	0.000	0.000
375	X	375	LYS	1	0.971	0.966	7.770	-0.355	-0.355	0.000	0.000	0.000	0.000
376	X	376	ASP	-1	-0.837	-0.893	6.189	-1.497	-1.497	0.000	0.000	0.000	0.000
377	X	377	LEU	0	-0.089	-0.050	6.955	-0.509	-0.509	0.000	0.000	0.000	0.000
378	X	378	LYS	1	0.983	1.007	6.310	-0.502	-0.502	0.000	0.000	0.000	0.000
379	X	379	LEU	0	0.030	0.030	9.321	-0.060	-0.060	0.000	0.000	0.000	0.000
380	X	380	VAL	0	-0.027	-0.010	10.052	0.086	0.086	0.000	0.000	0.000	0.000
381	X	381	THR	0	0.004	0.005	13.088	-0.046	-0.046	0.000	0.000	0.000	0.000
382	X	382	ALA	0	0.037	-0.013	15.046	0.032	0.032	0.000	0.000	0.000	0.000
383	X	383	SER	0	-0.017	-0.003	16.660	0.027	0.027	0.000	0.000	0.000	0.000
384	X	384	GLU	-1	-0.743	-0.857	13.454	0.360	0.360	0.000	0.000	0.000	0.000
385	X	385	VAL	0	-0.064	-0.025	11.392	0.065	0.065	0.000	0.000	0.000	0.000
386	X	386	ILE	0	-0.032	-0.023	13.150	0.049	0.049	0.000	0.000	0.000	0.000
387	X	387	ASP	-1	-0.883	-0.928	16.029	0.307	0.307	0.000	0.000	0.000	0.000
388	X	388	THR	0	-0.115	-0.059	9.886	0.054	0.054	0.000	0.000	0.000	0.000
389	X	389	LEU	0	-0.092	-0.051	9.308	0.130	0.130	0.000	0.000	0.000	0.000
390	X	390	GLU	-1	-0.906	-0.938	11.250	0.736	0.736	0.000	0.000	0.000	0.000
391	X	391	GLU	-1	-0.870	-0.913	9.753	0.195	0.195	0.000	0.000	0.000	0.000
392	X	392	VAL	0	0.015	-0.012	12.043	0.056	0.056	0.000	0.000	0.000	0.000
393	X	393	GLN	0	0.038	0.043	14.603	-0.030	-0.030	0.000	0.000	0.000	0.000
394	X	394	ILE	0	0.021	0.005	16.503	0.008	0.008	0.000	0.000	0.000	0.000
395	X	395	ALA	0	0.008	0.003	20.148	-0.021	-0.021	0.000	0.000	0.000	0.000
396	X	396	THR	0	-0.001	-0.032	21.865	0.013	0.013	0.000	0.000	0.000	0.000
397	X	397	PRO	0	-0.027	0.004	23.217	-0.011	-0.011	0.000	0.000	0.000	0.000
398	X	398	ALA	0	0.034	0.030	24.897	0.004	0.004	0.000	0.000	0.000	0.000
399	X	399	ASP	-1	-0.832	-0.926	27.480	-0.011	-0.011	0.000	0.000	0.000	0.000
400	X	400	SER	0	-0.067	-0.037	27.368	-0.008	-0.008	0.000	0.000	0.000	0.000
401	X	401	SER	0	-0.034	-0.026	29.322	0.007	0.007	0.000	0.000	0.000	0.000
402	X	402	TRP	0	-0.013	-0.001	25.429	-0.002	-0.002	0.000	0.000	0.000	0.000
403	X	403	GLY	0	-0.003	0.005	28.839	0.004	0.004	0.000	0.000	0.000	0.000
404	X	404	ALA	0	-0.014	-0.004	32.184	-0.004	-0.004	0.000	0.000	0.000	0.000
405	X	415	THR	0	0.030	0.004	50.986	0.000	0.000	0.000	0.000	0.000	0.000
406	X	416	ASN	0	-0.075	-0.040	49.481	0.000	0.000	0.000	0.000	0.000	0.000
407	X	417	ASP	-1	-0.809	-0.908	49.830	-0.014	-0.014	0.000	0.000	0.000	0.000
408	X	418	TRP	0	0.044	0.013	51.845	0.001	0.001	0.000	0.000	0.000	0.000
409	X	419	ILE	0	0.010	-0.016	48.357	0.002	0.002	0.000	0.000	0.000	0.000
410	X	420	TYR	0	0.066	0.043	44.314	0.001	0.001	0.000	0.000	0.000	0.000
411	X	421	ARG	1	0.960	0.999	49.892	0.006	0.006	0.000	0.000	0.000	0.000
412	X	422	HIS	0	-0.036	-0.030	52.936	0.002	0.002	0.000	0.000	0.000	0.000
413	X	423	LEU	0	0.022	-0.004	46.524	0.001	0.001	0.000	0.000	0.000	0.000
414	X	424	HIS	0	0.030	0.052	49.476	0.001	0.001	0.000	0.000	0.000	0.000
415	X	425	GLU	-1	-0.877	-0.947	50.383	0.004	0.004	0.000	0.000	0.000	0.000
416	X	426	MET	0	-0.107	-0.042	50.053	0.001	0.001	0.000	0.000	0.000	0.000
417	X	427	ILE	0	-0.025	0.005	45.711	0.002	0.002	0.000	0.000	0.000	0.000
418	X	428	GLU	-1	-0.850	-0.938	49.202	0.006	0.006	0.000	0.000	0.000	0.000
419	X	429	ARG	1	0.936	0.967	51.696	-0.005	-0.005	0.000	0.000	0.000	0.000
420	X	430	MET	0	-0.045	-0.023	48.725	0.001	0.001	0.000	0.000	0.000	0.000
421	X	431	ILE	0	-0.017	0.006	47.139	0.002	0.002	0.000	0.000	0.000	0.000
422	X	432	ASP	-1	-0.872	-0.923	50.665	0.013	0.013	0.000	0.000	0.000	0.000
423	X	433	LEU	0	-0.042	-0.035	54.331	0.001	0.001	0.000	0.000	0.000	0.000
424	X	434	SER	0	-0.039	-0.025	50.315	0.002	0.002	0.000	0.000	0.000	0.000
425	X	435	LYS	1	1.019	1.003	49.737	-0.017	-0.017	0.000	0.000	0.000	0.000
426	X	436	LYS	1	0.908	0.972	53.376	-0.014	-0.014	0.000	0.000	0.000	0.000
427	X	437	TYR	0	-0.037	-0.029	55.774	0.000	0.000	0.000	0.000	0.000	0.000
428	X	438	TYR	0	0.024	0.008	48.815	0.001	0.001	0.000	0.000	0.000	0.000
429	X	439	ASN	0	0.007	-0.027	53.830	0.003	0.003	0.000	0.000	0.000	0.000
430	X	440	SER	0	-0.043	0.003	56.359	0.000	0.000	0.000	0.000	0.000	0.000
431	X	441	SER	0	0.015	0.002	56.832	0.001	0.001	0.000	0.000	0.000	0.000
432	X	442	ASP	-1	-0.836	-0.927	58.823	0.020	0.020	0.000	0.000	0.000	0.000
433	X	443	PRO	0	0.039	0.011	57.383	0.000	0.000	0.000	0.000	0.000	0.000
434	X	444	LEU	0	-0.004	-0.003	57.605	0.000	0.000	0.000	0.000	0.000	0.000
435	X	445	VAL	0	0.029	0.006	57.424	0.000	0.000	0.000	0.000	0.000	0.000
436	X	446	GLU	-1	-0.925	-0.953	52.413	0.030	0.030	0.000	0.000	0.000	0.000
437	X	447	ARG	1	0.829	0.880	53.695	-0.021	-0.021	0.000	0.000	0.000	0.000
438	X	448	VAL	0	0.003	0.008	54.256	0.000	0.000	0.000	0.000	0.000	0.000
439	X	449	LEU	0	0.019	0.003	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
440	X	450	ASN	0	0.054	0.015	50.022	0.000	0.000	0.000	0.000	0.000	0.000
441	X	451	GLN	0	-0.034	-0.010	49.591	0.002	0.002	0.000	0.000	0.000	0.000
442	X	452	MET	0	-0.018	-0.004	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
443	X	453	LEU	0	0.045	0.021	44.968	-0.001	-0.001	0.000	0.000	0.000	0.000
444	X	454	ARG	1	0.883	0.947	46.312	-0.026	-0.026	0.000	0.000	0.000	0.000
445	X	455	GLH	0	-0.049	-0.089	46.862	-0.002	-0.002	0.000	0.000	0.000	0.000
446	X	456	LEU	0	0.015	0.002	46.104	-0.002	-0.002	0.000	0.000	0.000	0.000
447	X	457	PHE	0	0.016	0.002	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
448	X	458	LEU	0	-0.034	-0.029	43.431	-0.002	-0.002	0.000	0.000	0.000	0.000
449	X	459	ALA	0	-0.035	-0.032	45.040	-0.002	-0.002	0.000	0.000	0.000	0.000
450	X	460	GLN	0	0.022	0.014	41.902	0.000	0.000	0.000	0.000	0.000	0.000
451	X	461	SER	0	-0.044	-0.013	40.388	0.000	0.000	0.000	0.000	0.000	0.000
452	X	462	SER	0	0.072	0.036	37.087	-0.001	-0.001	0.000	0.000	0.000	0.000
453	X	463	ASH	0	0.033	-0.116	37.953	-0.004	-0.004	0.000	0.000	0.000	0.000
454	X	464	TRP	0	0.039	-0.017	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
455	X	465	ALA	0	-0.051	-0.029	41.610	0.000	0.000	0.000	0.000	0.000	0.000
456	X	466	PHE	0	0.005	-0.002	36.563	-0.001	-0.001	0.000	0.000	0.000	0.000
457	X	467	ILE	0	-0.074	0.177	38.614	0.000	0.000	0.000	0.000	0.000	0.000
458	X	468	MET	0	0.037	0.008	34.349	-0.002	-0.002	0.000	0.000	0.000	0.000
459	X	469	THR	0	-0.108	-0.076	37.499	0.002	0.002	0.000	0.000	0.000	0.000
460	X	470	THR	0	0.092	0.059	38.439	-0.002	-0.002	0.000	0.000	0.000	0.000
461	X	471	ARG	1	0.943	0.981	40.868	0.011	0.011	0.000	0.000	0.000	0.000
462	X	472	THR	0	-0.028	-0.017	44.051	0.003	0.003	0.000	0.000	0.000	0.000
463	X	473	DSN	0	0.071	0.031	45.025	0.002	0.002	0.000	0.000	0.000	0.000
464	X	474	DVA	0	0.037	0.010	45.199	0.002	0.002	0.000	0.000	0.000	0.000
465	X	475	GLN	0	-0.047	-0.024	48.174	0.002	0.002	0.000	0.000	0.000	0.000
466	X	476	TYR	0	0.112	0.048	46.272	0.002	0.002	0.000	0.000	0.000	0.000
467	X	477	ALA	0	0.005	0.019	45.761	0.002	0.002	0.000	0.000	0.000	0.000
468	X	478	GLH	0	0.033	-0.005	47.479	0.002	0.002	0.000	0.000	0.000	0.000
469	X	479	ASN	0	-0.017	-0.003	49.857	0.001	0.001	0.000	0.000	0.000	0.000
470	X	480	ARG	1	0.900	0.967	46.331	-0.004	-0.004	0.000	0.000	0.000	0.000
471	X	481	THR	0	-0.016	-0.002	47.013	0.002	0.002	0.000	0.000	0.000	0.000
472	X	482	LYS	1	0.979	0.985	49.229	0.009	0.009	0.000	0.000	0.000	0.000
473	X	483	LEU	0	-0.023	0.014	51.961	0.001	0.001	0.000	0.000	0.000	0.000
474	X	484	HIS	1	0.830	0.904	48.029	-0.007	-0.007	0.000	0.000	0.000	0.000
475	X	485	ILE	0	0.032	0.019	50.733	0.001	0.001	0.000	0.000	0.000	0.000
476	X	486	LYS	1	0.921	0.959	52.947	-0.002	-0.002	0.000	0.000	0.000	0.000
477	X	487	ARG	1	0.883	0.944	52.450	-0.008	-0.008	0.000	0.000	0.000	0.000
478	X	488	PHE	0	0.030	0.008	51.402	0.001	0.001	0.000	0.000	0.000	0.000
479	X	489	LEU	0	-0.020	-0.021	54.501	0.001	0.001	0.000	0.000	0.000	0.000
480	X	490	ASN	0	-0.001	0.002	57.620	-0.001	-0.001	0.000	0.000	0.000	0.000
481	X	491	LEU	0	0.007	-0.001	54.934	0.000	0.000	0.000	0.000	0.000	0.000
482	X	492	TYR	0	-0.023	-0.004	56.984	0.001	0.001	0.000	0.000	0.000	0.000
483	X	493	ASP	-1	-0.880	-0.955	58.669	0.006	0.006	0.000	0.000	0.000	0.000
484	X	494	GLN	0	-0.027	-0.014	61.822	0.001	0.001	0.000	0.000	0.000	0.000
485	X	495	LEU	0	-0.007	0.009	57.808	0.000	0.000	0.000	0.000	0.000	0.000
486	X	496	VAL	0	-0.042	-0.029	60.579	0.000	0.000	0.000	0.000	0.000	0.000
487	X	497	SER	0	-0.072	-0.047	63.156	-0.001	-0.001	0.000	0.000	0.000	0.000
488	X	498	GLY	0	0.013	0.015	65.561	0.000	0.000	0.000	0.000	0.000	0.000
489	X	499	ARG	1	0.914	0.973	65.491	-0.008	-0.008	0.000	0.000	0.000	0.000
490	X	500	ILE	0	-0.013	-0.011	61.290	0.000	0.000	0.000	0.000	0.000	0.000
491	X	501	ASP	-1	-0.886	-0.941	63.288	0.011	0.011	0.000	0.000	0.000	0.000
492	X	502	GLU	-1	-0.901	-0.982	62.288	0.018	0.018	0.000	0.000	0.000	0.000
493	X	503	GLU	-1	-0.965	-0.971	61.700	0.013	0.013	0.000	0.000	0.000	0.000
494	X	504	MET	0	-0.026	0.008	60.007	0.000	0.000	0.000	0.000	0.000	0.000
495	X	505	LEU	0	-0.030	-0.007	56.049	0.000	0.000	0.000	0.000	0.000	0.000
496	X	506	ARG	1	0.985	0.984	56.944	-0.016	-0.016	0.000	0.000	0.000	0.000
497	X	507	TYR	0	-0.080	-0.033	56.628	0.000	0.000	0.000	0.000	0.000	0.000
498	X	508	TYR	0	0.010	-0.022	54.474	0.000	0.000	0.000	0.000	0.000	0.000
499	X	509	GLU	-1	-0.795	-0.872	52.743	0.022	0.022	0.000	0.000	0.000	0.000
500	X	510	TRP	0	-0.011	0.013	52.070	0.001	0.001	0.000	0.000	0.000	0.000
501	X	511	THR	0	-0.020	-0.024	52.097	0.000	0.000	0.000	0.000	0.000	0.000
502	X	512	ASP	-1	-0.822	-0.836	49.186	0.012	0.012	0.000	0.000	0.000	0.000
503	X	513	ALA	0	0.068	0.035	48.563	0.001	0.001	0.000	0.000	0.000	0.000
504	X	514	ILE	0	-0.097	-0.044	41.127	0.002	0.002	0.000	0.000	0.000	0.000
505	X	515	PHE	0	0.074	0.016	39.350	0.002	0.002	0.000	0.000	0.000	0.000
506	X	516	PRO	0	-0.002	0.001	44.081	-0.001	-0.001	0.000	0.000	0.000	0.000
507	X	517	GLU	-1	-0.775	-0.898	41.316	0.042	0.042	0.000	0.000	0.000	0.000
508	X	518	ILE	0	-0.071	-0.020	43.781	0.001	0.001	0.000	0.000	0.000	0.000
509	X	519	ASN	0	0.038	0.009	45.497	-0.002	-0.002	0.000	0.000	0.000	0.000
510	X	520	PHE	0	-0.003	-0.001	46.566	0.001	0.001	0.000	0.000	0.000	0.000
511	X	521	ARG	1	0.895	0.960	48.399	-0.032	-0.032	0.000	0.000	0.000	0.000
512	X	522	VAL	0	-0.056	-0.021	41.938	0.000	0.000	0.000	0.000	0.000	0.000
513	X	523	MET	0	-0.035	-0.034	44.349	0.001	0.001	0.000	0.000	0.000	0.000
514	X	524	ALA	0	-0.011	-0.006	46.522	-0.002	-0.002	0.000	0.000	0.000	0.000
515	X	525	ARG	1	0.787	0.902	38.871	-0.041	-0.041	0.000	0.000	0.000	0.000
516	X	526	ASP	-1	-0.861	-0.927	43.936	0.025	0.025	0.000	0.000	0.000	0.000
517	X	527	VAL	0	-0.097	-0.044	41.493	0.002	0.002	0.000	0.000	0.000	0.000
518	X	528	ILE	0	0.005	0.011	38.493	0.000	0.000	0.000	0.000	0.000	0.000

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