FMO DATABASE

FMODB ID: LN199

Calculation Name: 2XUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUI4

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	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	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7560755.719613
FMO2-HF: Nuclear repulsion	7383219.340077
FMO2-HF: Total energy	-177536.379536
FMO2-MP2: Total energy	-178044.857408

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.368	-14.436	12.591	1.111	-12.633	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / 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	3	GLN	0	0.056	-0.001	2.407	3.063	-0.926	2.888	4.547	-3.446	-0.015
4	A	4	ALA	0	-0.027	0.000	4.649	-1.436	-1.282	0.000	-0.032	-0.122	0.000
5	A	5	GLU	-1	-0.798	-0.896	2.923	-8.588	-6.664	0.342	-0.925	-1.340	-0.009
6	A	6	ILE	0	0.017	0.004	2.195	-0.843	-0.785	4.487	-1.156	-3.389	0.003
7	A	7	LYS	1	0.868	0.939	4.742	-2.328	-2.246	0.001	-0.045	-0.038	0.000
8	A	8	LEU	0	0.013	0.016	7.889	-0.299	-0.299	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.026	0.008	5.520	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.038	-0.022	8.180	-0.327	-0.327	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.009	-0.008	10.274	-0.239	-0.239	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.022	0.025	10.125	-0.130	-0.130	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.000	-0.001	9.912	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.006	-0.007	13.508	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.875	-0.918	15.960	0.331	0.331	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.061	-0.022	15.734	-0.104	-0.104	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.022	-0.039	14.939	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.007	0.027	18.274	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.954	-1.007	17.295	0.519	0.519	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.039	-0.014	16.773	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.045	0.024	14.975	0.041	0.041	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.863	-0.920	12.069	1.325	1.325	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.950	0.986	11.781	-0.349	-0.349	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.036	-0.036	12.166	0.077	0.077	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.034	0.014	10.959	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.001	-0.002	7.199	0.376	0.376	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.057	-0.025	7.165	0.378	0.378	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.004	0.001	8.158	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.052	-0.014	3.360	-0.282	0.097	0.764	-0.194	-0.949	0.000
30	A	30	ARG	1	0.890	0.942	3.542	-2.306	-1.469	0.015	-0.174	-0.677	0.000
31	A	31	THR	0	-0.052	-0.037	4.605	-0.818	-0.775	-0.001	-0.004	-0.038	0.000
32	A	32	GLY	0	0.015	0.033	7.599	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.029	-0.035	8.966	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.024	0.003	11.065	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.006	-0.001	15.026	0.033	0.033	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.046	0.013	17.818	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.925	0.945	19.273	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.026	0.030	15.487	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.073	0.056	14.197	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.045	0.000	16.156	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.051	-0.040	19.329	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.868	-0.927	13.206	0.346	0.346	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.053	-0.038	13.583	0.047	0.047	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.003	0.008	16.098	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.045	-0.025	18.028	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	0.014	20.672	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.043	-0.009	22.587	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.930	-0.956	23.608	0.182	0.182	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.010	-0.001	21.997	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.042	0.030	18.143	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.953	0.966	19.908	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.933	0.975	22.167	-0.217	-0.217	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.044	0.026	17.273	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.011	-0.010	15.986	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.054	-0.019	18.440	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.049	0.025	18.430	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.060	0.025	13.199	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.014	0.014	16.123	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.063	-0.043	18.336	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.004	0.005	17.191	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.092	-0.050	16.408	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.008	-0.004	11.638	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.046	-0.017	11.639	0.080	0.080	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.011	0.007	14.011	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.031	-0.009	15.730	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.030	0.021	17.913	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.010	0.001	20.192	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.045	0.024	17.685	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.845	0.881	19.160	0.112	0.112	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.944	0.974	24.918	0.028	0.028	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.064	0.043	26.394	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.058	-0.025	21.492	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.006	0.003	20.715	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.855	-0.898	16.521	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.011	-0.021	15.415	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.845	-0.912	10.638	-0.161	-0.161	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.053	0.021	8.927	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.043	-0.022	6.365	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	CYS	0	0.007	-0.017	2.477	-1.291	-1.965	4.096	-0.869	-2.554	0.005
80	A	80	SER	0	0.049	0.020	4.313	-0.064	0.054	-0.001	-0.037	-0.080	0.000
81	A	81	ARG	1	0.931	0.947	6.283	0.102	0.102	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.025	0.015	7.551	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.034	0.006	5.099	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.813	0.906	8.614	0.518	0.518	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.012	0.011	11.868	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.008	0.010	11.227	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.798	0.916	12.254	0.276	0.276	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.040	0.038	15.403	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.062	0.030	18.550	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	ARG	1	1.002	1.016	18.931	0.108	0.108	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.053	-0.044	15.152	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.055	0.045	21.283	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.014	0.012	24.153	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.046	-0.043	23.494	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.008	-0.027	24.842	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.875	0.975	27.250	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.067	-0.037	28.787	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.052	-0.021	27.420	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.056	-0.034	29.072	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.051	0.032	32.686	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.824	-0.935	32.273	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.007	0.007	32.434	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.036	-0.001	30.742	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.881	-0.949	28.062	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.047	0.018	27.527	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.002	27.679	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.029	-0.021	22.777	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.876	-0.943	23.709	0.088	0.088	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.848	-0.933	24.169	0.095	0.095	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.076	-0.036	22.952	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.085	-0.032	18.272	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.028	-0.013	19.860	0.032	0.032	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.023	-0.015	22.163	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.004	0.017	20.689	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.840	0.917	19.194	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.034	0.016	23.378	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.004	0.010	27.075	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.043	0.023	29.931	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.020	-0.003	31.692	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.006	30.609	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.002	0.010	28.282	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.025	0.007	31.159	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.942	0.967	34.626	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.978	0.991	29.088	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.008	0.015	31.335	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.007	0.000	33.887	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.925	-0.972	37.058	0.043	0.043	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.854	0.928	29.053	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.010	-0.008	35.345	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.003	-0.001	37.933	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.990	-0.982	37.281	0.065	0.065	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.073	-0.031	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.082	-0.025	40.400	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.911	-0.958	43.641	0.028	0.028	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.948	-0.980	47.122	0.027	0.027	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.058	0.050	48.684	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.826	0.908	47.225	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.042	-0.036	44.984	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.020	0.035	38.844	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.882	-0.945	42.423	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.014	-0.014	39.617	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.010	-0.001	39.141	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.882	-0.952	39.192	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.029	0.038	34.590	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.044	-0.034	34.995	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.006	-0.003	35.692	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.005	0.004	32.424	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.002	-0.009	28.521	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.009	-0.004	31.159	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.972	0.996	32.748	0.048	0.048	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.005	0.014	27.125	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.039	-0.022	28.067	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.920	-0.951	28.891	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.124	-0.070	29.219	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.032	0.014	24.907	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.049	0.015	23.506	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.019	0.002	23.224	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.014	-0.003	20.051	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.919	0.953	23.880	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.044	-0.006	21.048	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.030	0.023	19.118	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.024	0.011	22.316	0.020	0.020	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.056	-0.022	21.723	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	231	ASP	-1	-0.885	-0.946	25.599	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	232	GLY	0	0.035	0.013	25.384	0.000	0.000	0.000	0.000	0.000	0.000
166	A	233	ILE	0	-0.064	-0.034	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	234	TYR	0	-0.012	-0.008	24.912	0.007	0.007	0.000	0.000	0.000	0.000
168	A	235	TRP	0	-0.003	0.003	25.096	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	236	GLN	0	0.023	-0.005	17.308	0.011	0.011	0.000	0.000	0.000	0.000
170	A	237	ALA	0	0.053	0.038	19.677	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	238	ASN	0	-0.046	-0.036	19.112	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	239	LEU	0	-0.007	-0.021	13.728	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	240	ASP	-1	-0.852	-0.887	16.842	-0.343	-0.343	0.000	0.000	0.000	0.000
174	A	241	ARG	1	0.951	0.995	17.658	0.134	0.134	0.000	0.000	0.000	0.000
175	A	242	PHE	0	-0.019	-0.016	19.110	0.003	0.003	0.000	0.000	0.000	0.000
176	A	243	HIS	0	0.019	0.027	13.440	0.040	0.040	0.000	0.000	0.000	0.000
177	A	244	GLN	0	0.010	0.001	18.492	0.003	0.003	0.000	0.000	0.000	0.000
178	A	245	HIS	0	0.026	0.021	21.413	0.000	0.000	0.000	0.000	0.000	0.000
179	A	246	PHE	0	-0.039	-0.038	18.091	0.012	0.012	0.000	0.000	0.000	0.000
180	A	247	ARG	1	0.849	0.936	20.403	0.278	0.278	0.000	0.000	0.000	0.000
181	A	248	ASP	-1	-0.800	-0.913	22.086	-0.189	-0.189	0.000	0.000	0.000	0.000
182	A	249	GLN	0	-0.045	-0.029	25.273	0.019	0.019	0.000	0.000	0.000	0.000
183	A	250	ALA	0	0.001	0.013	23.306	0.012	0.012	0.000	0.000	0.000	0.000
184	A	251	ILE	0	0.005	-0.004	24.569	0.008	0.008	0.000	0.000	0.000	0.000
185	A	252	VAL	0	0.004	0.006	27.410	0.011	0.011	0.000	0.000	0.000	0.000
186	A	253	SER	0	-0.032	-0.009	28.149	0.013	0.013	0.000	0.000	0.000	0.000
187	A	254	ALA	0	-0.008	-0.007	28.274	0.009	0.009	0.000	0.000	0.000	0.000
188	A	255	VAL	0	-0.009	-0.011	30.332	0.006	0.006	0.000	0.000	0.000	0.000
189	A	256	ALA	0	-0.015	-0.013	33.247	0.007	0.007	0.000	0.000	0.000	0.000
190	A	257	ASN	0	-0.094	-0.041	30.826	0.004	0.004	0.000	0.000	0.000	0.000
191	A	258	ARG	1	0.917	0.974	30.905	0.114	0.114	0.000	0.000	0.000	0.000
192	A	259	MET	0	-0.003	0.009	35.908	0.000	0.000	0.000	0.000	0.000	0.000
193	A	260	ASP	-1	-0.765	-0.878	38.350	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	261	GLN	0	0.007	-0.007	38.410	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	262	THR	0	0.027	0.019	39.058	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	263	SER	0	0.019	0.003	37.872	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	264	SER	0	-0.057	-0.023	34.345	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	265	GLU	-1	-0.845	-0.925	34.788	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	266	ILE	0	0.006	0.007	36.638	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	267	VAL	0	0.026	0.005	31.403	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	268	ARG	1	0.909	0.941	31.973	0.076	0.076	0.000	0.000	0.000	0.000
202	A	269	THR	0	-0.056	-0.025	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	270	MET	0	-0.013	-0.012	33.254	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	271	LEU	0	-0.043	-0.003	27.248	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	272	ARG	1	0.989	1.021	29.306	0.087	0.087	0.000	0.000	0.000	0.000
206	A	273	MET	0	-0.104	-0.038	31.488	0.001	0.001	0.000	0.000	0.000	0.000
207	A	274	SER	0	-0.026	-0.034	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	275	GLU	-1	-0.922	-0.956	27.058	-0.146	-0.146	0.000	0.000	0.000	0.000
209	A	276	ILE	0	-0.021	-0.011	26.629	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	277	THR	0	-0.019	-0.004	28.487	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	278	THR	0	-0.068	-0.025	25.661	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	279	SER	0	0.064	0.029	20.422	0.014	0.014	0.000	0.000	0.000	0.000
213	A	280	SER	0	-0.016	-0.043	17.876	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	281	SER	0	0.015	0.013	16.635	0.018	0.018	0.000	0.000	0.000	0.000
215	A	282	ALA	0	0.015	0.022	18.627	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	283	PRO	0	-0.029	-0.035	21.997	0.006	0.006	0.000	0.000	0.000	0.000
217	A	284	PHE	0	-0.026	-0.022	23.729	0.016	0.016	0.000	0.000	0.000	0.000
218	A	285	THR	0	0.054	0.038	26.740	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	286	GLN	0	0.017	0.003	28.891	0.007	0.007	0.000	0.000	0.000	0.000
220	A	287	PRO	0	-0.063	-0.036	31.473	0.007	0.007	0.000	0.000	0.000	0.000
221	A	288	LEU	0	0.040	0.038	33.443	0.005	0.005	0.000	0.000	0.000	0.000
222	A	289	SER	0	0.009	-0.009	37.172	0.004	0.004	0.000	0.000	0.000	0.000
223	A	290	SER	0	0.073	0.031	40.647	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	ASN	0	-0.050	-0.053	42.642	0.006	0.006	0.000	0.000	0.000	0.000
225	A	292	GLU	-1	-0.860	-0.926	38.715	-0.113	-0.113	0.000	0.000	0.000	0.000
226	A	293	ILE	0	0.060	0.032	37.659	0.002	0.002	0.000	0.000	0.000	0.000
227	A	294	PHE	0	-0.035	-0.031	40.138	0.003	0.003	0.000	0.000	0.000	0.000
228	A	295	ARG	1	0.903	0.951	43.118	0.078	0.078	0.000	0.000	0.000	0.000
229	A	296	SER	0	-0.034	-0.012	38.746	0.002	0.002	0.000	0.000	0.000	0.000
230	A	297	LEU	0	0.031	0.021	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	298	PRO	0	-0.051	-0.010	39.154	0.004	0.004	0.000	0.000	0.000	0.000
232	A	299	VAL	0	0.052	0.002	41.460	0.001	0.001	0.000	0.000	0.000	0.000
233	A	300	GLY	0	-0.021	0.002	43.922	0.002	0.002	0.000	0.000	0.000	0.000
234	A	301	TYR	0	-0.017	-0.006	40.696	0.001	0.001	0.000	0.000	0.000	0.000
235	A	302	ASN	0	-0.001	0.004	45.210	0.000	0.000	0.000	0.000	0.000	0.000
236	A	303	ILE	0	-0.010	0.000	44.920	0.001	0.001	0.000	0.000	0.000	0.000
237	A	304	SER	0	0.071	0.030	47.665	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	305	LYS	1	0.901	0.940	45.611	0.077	0.077	0.000	0.000	0.000	0.000
239	A	306	GLN	0	0.004	0.009	47.962	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	307	VAL	0	0.044	0.025	46.475	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	308	LEU	0	0.000	0.003	41.492	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	309	ASP	-1	-0.847	-0.936	43.799	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	310	GLN	0	-0.033	-0.016	45.101	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	311	TYR	0	-0.022	-0.024	41.733	0.000	0.000	0.000	0.000	0.000	0.000
245	A	312	LEU	0	-0.048	-0.025	38.873	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	313	THR	0	-0.055	-0.029	40.260	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	314	LEU	0	0.026	0.027	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	315	LEU	0	-0.056	-0.027	35.875	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	316	ALA	0	-0.079	-0.040	36.981	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	317	ASP	-1	-0.949	-0.955	37.995	-0.108	-0.108	0.000	0.000	0.000	0.000
251	A	318	ASP	-1	-0.845	-0.941	36.380	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	319	PRO	0	-0.078	-0.049	36.226	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	320	LEU	0	-0.060	-0.021	30.985	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	321	GLU	-1	-0.916	-0.956	31.361	-0.174	-0.174	0.000	0.000	0.000	0.000
255	A	322	PHE	0	0.014	0.007	28.292	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	323	VAL	0	0.015	0.008	31.122	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	324	GLY	0	0.087	0.057	33.913	0.003	0.003	0.000	0.000	0.000	0.000
258	A	325	LYS	1	0.837	0.921	35.385	0.104	0.104	0.000	0.000	0.000	0.000
259	A	326	SER	0	-0.026	-0.018	35.196	0.000	0.000	0.000	0.000	0.000	0.000
260	A	327	GLY	0	-0.014	-0.020	37.154	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	328	ASP	-1	-0.849	-0.914	40.505	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	329	SER	0	-0.038	-0.005	42.424	0.003	0.003	0.000	0.000	0.000	0.000
263	A	330	GLY	0	0.055	0.050	44.948	0.003	0.003	0.000	0.000	0.000	0.000
264	A	331	GLY	0	-0.057	-0.039	44.470	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	332	GLY	0	0.110	0.037	43.186	0.002	0.002	0.000	0.000	0.000	0.000
266	A	333	MET	0	-0.133	-0.051	38.161	0.002	0.002	0.000	0.000	0.000	0.000
267	A	334	TYR	0	0.094	0.027	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	335	VAL	0	-0.023	-0.004	31.434	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	336	ILE	0	0.066	0.023	28.265	0.004	0.004	0.000	0.000	0.000	0.000
270	A	337	ASN	0	-0.046	-0.053	28.292	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	338	LEU	0	0.019	0.012	23.571	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	339	HIS	0	-0.039	-0.044	19.887	0.025	0.025	0.000	0.000	0.000	0.000
273	A	340	LYS	1	0.918	0.967	23.452	0.194	0.194	0.000	0.000	0.000	0.000
274	A	341	ALA	0	0.037	0.019	25.496	0.006	0.006	0.000	0.000	0.000	0.000
275	A	342	LEU	0	-0.002	-0.008	19.293	0.006	0.006	0.000	0.000	0.000	0.000
276	A	343	ALA	0	-0.010	-0.003	21.859	0.000	0.000	0.000	0.000	0.000	0.000
277	A	344	SER	0	-0.033	-0.009	22.841	0.015	0.015	0.000	0.000	0.000	0.000
278	A	345	LEU	0	0.035	0.015	22.489	0.013	0.013	0.000	0.000	0.000	0.000
279	A	346	ALA	0	0.033	0.022	19.539	0.015	0.015	0.000	0.000	0.000	0.000
280	A	347	THR	0	-0.044	-0.034	21.008	0.028	0.028	0.000	0.000	0.000	0.000
281	A	348	ALA	0	0.010	0.024	23.839	0.022	0.022	0.000	0.000	0.000	0.000
282	A	349	THR	0	-0.012	-0.013	20.510	0.013	0.013	0.000	0.000	0.000	0.000
283	A	350	LEU	0	-0.030	-0.020	19.017	0.025	0.025	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.957	-0.980	22.412	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	352	SER	0	0.020	0.007	24.154	0.017	0.017	0.000	0.000	0.000	0.000
286	A	353	VAL	0	0.037	0.016	20.143	0.020	0.020	0.000	0.000	0.000	0.000
287	A	354	VAL	0	-0.032	-0.013	23.496	0.023	0.023	0.000	0.000	0.000	0.000
288	A	355	GLN	0	-0.036	-0.025	25.962	0.016	0.016	0.000	0.000	0.000	0.000
289	A	356	GLU	-1	-0.973	-0.986	24.224	0.039	0.039	0.000	0.000	0.000	0.000
290	A	357	ARG	1	0.825	0.915	20.915	-0.046	-0.046	0.000	0.000	0.000	0.000
291	A	358	PHE	0	-0.043	-0.044	23.655	0.010	0.010	0.000	0.000	0.000	0.000
292	A	359	GLY	0	0.017	0.028	29.345	0.000	0.000	0.000	0.000	0.000	0.000
293	A	360	SER	0	0.035	-0.008	31.762	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	361	ARG	1	0.889	0.950	34.142	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	362	CYS	0	0.037	0.010	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	363	ALA	0	0.059	0.036	29.850	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	364	ARG	1	0.945	0.973	30.845	0.020	0.020	0.000	0.000	0.000	0.000
298	A	365	ILE	0	0.008	-0.007	31.724	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	366	PHE	0	0.025	0.017	24.063	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	367	ARG	1	1.005	0.999	29.835	0.067	0.067	0.000	0.000	0.000	0.000
301	A	368	LEU	0	0.024	-0.002	31.317	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	369	VAL	0	-0.053	-0.026	28.681	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	370	LEU	0	-0.009	0.007	25.714	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	371	GLN	0	-0.026	0.007	29.721	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.924	0.976	33.149	0.082	0.082	0.000	0.000	0.000	0.000
306	A	373	LYS	1	0.917	0.937	30.137	0.150	0.150	0.000	0.000	0.000	0.000
307	A	374	HIS	0	0.048	0.034	32.142	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	375	ILE	0	0.008	0.000	28.249	0.005	0.005	0.000	0.000	0.000	0.000
309	A	376	GLU	-1	-0.950	-0.968	32.146	-0.076	-0.076	0.000	0.000	0.000	0.000
310	A	377	GLN	0	0.024	-0.022	33.900	0.007	0.007	0.000	0.000	0.000	0.000
311	A	378	LYS	1	0.969	0.996	36.249	0.064	0.064	0.000	0.000	0.000	0.000
312	A	379	GLN	0	0.040	0.020	38.313	0.002	0.002	0.000	0.000	0.000	0.000
313	A	380	VAL	0	-0.067	-0.027	33.812	0.001	0.001	0.000	0.000	0.000	0.000
314	A	381	GLU	-1	-0.909	-0.987	37.149	-0.036	-0.036	0.000	0.000	0.000	0.000
315	A	382	ASP	-1	-0.947	-0.950	39.212	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	383	PHE	0	-0.022	-0.020	39.363	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	384	ALA	0	-0.057	-0.009	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	385	MET	0	-0.024	-0.010	39.347	0.002	0.002	0.000	0.000	0.000	0.000
319	A	386	ILE	0	-0.036	-0.021	37.237	0.003	0.003	0.000	0.000	0.000	0.000
320	A	387	PRO	0	0.004	0.006	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	388	ALA	0	0.139	0.075	39.710	0.000	0.000	0.000	0.000	0.000	0.000
322	A	389	LYS	1	0.867	0.921	38.684	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	390	GLU	-1	-0.857	-0.934	36.891	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	391	ALA	0	0.047	0.022	35.478	0.001	0.001	0.000	0.000	0.000	0.000
325	A	392	LYS	1	0.885	0.942	33.849	0.010	0.010	0.000	0.000	0.000	0.000
326	A	393	ASP	-1	-0.877	-0.945	32.465	0.004	0.004	0.000	0.000	0.000	0.000
327	A	394	MET	0	-0.047	-0.008	30.819	0.007	0.007	0.000	0.000	0.000	0.000
328	A	395	LEU	0	0.046	0.016	29.020	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	396	TYR	0	0.037	0.023	27.617	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	397	LYS	1	0.920	0.968	25.794	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	398	MET	0	0.006	0.015	24.284	0.000	0.000	0.000	0.000	0.000	0.000
332	A	399	LEU	0	-0.002	0.018	23.088	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	400	SER	0	-0.046	-0.032	21.469	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.853	-0.915	19.787	0.105	0.105	0.000	0.000	0.000	0.000
335	A	402	ASN	0	-0.068	-0.033	17.280	0.008	0.008	0.000	0.000	0.000	0.000
336	A	403	PHE	0	-0.009	0.011	19.365	-0.035	-0.035	0.000	0.000	0.000	0.000
337	A	404	MET	0	-0.004	-0.014	21.921	-0.025	-0.025	0.000	0.000	0.000	0.000
338	A	426	VAL	0	0.029	-0.001	23.402	0.002	0.002	0.000	0.000	0.000	0.000
339	A	427	ASN	0	-0.050	-0.010	19.950	-0.052	-0.052	0.000	0.000	0.000	0.000
340	A	428	ILE	0	0.081	0.029	20.673	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	429	LEU	0	0.048	0.030	15.043	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	430	SER	0	-0.031	-0.011	15.644	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	431	ALA	0	0.052	0.029	15.549	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	432	ALA	0	0.033	0.017	16.084	0.029	0.029	0.000	0.000	0.000	0.000
345	A	433	ARG	1	0.966	0.963	11.406	1.185	1.185	0.000	0.000	0.000	0.000
346	A	434	MET	0	-0.016	-0.011	9.888	0.020	0.020	0.000	0.000	0.000	0.000
347	A	435	LEU	0	0.022	0.026	13.663	0.111	0.111	0.000	0.000	0.000	0.000
348	A	436	LEU	0	0.040	0.034	8.872	0.102	0.102	0.000	0.000	0.000	0.000
349	A	437	HIS	0	-0.011	-0.010	7.487	0.224	0.224	0.000	0.000	0.000	0.000
350	A	438	ARG	1	0.911	0.941	10.388	0.250	0.250	0.000	0.000	0.000	0.000
351	A	439	CYS	0	-0.010	0.015	12.588	0.099	0.099	0.000	0.000	0.000	0.000
352	A	440	TYR	0	0.033	-0.010	7.085	0.026	0.026	0.000	0.000	0.000	0.000
353	A	441	LYS	1	0.913	0.953	10.548	-0.516	-0.516	0.000	0.000	0.000	0.000
354	A	442	SER	0	-0.048	-0.031	12.597	0.022	0.022	0.000	0.000	0.000	0.000
355	A	443	ILE	0	0.055	0.020	12.997	0.024	0.024	0.000	0.000	0.000	0.000
356	A	444	ALA	0	0.000	0.015	11.636	0.027	0.027	0.000	0.000	0.000	0.000
357	A	445	ASN	0	-0.007	-0.011	13.746	0.045	0.045	0.000	0.000	0.000	0.000
358	A	446	LEU	0	-0.063	-0.023	16.981	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	447	ILE	0	0.088	0.046	14.345	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	448	GLU	-1	-0.899	-0.947	15.542	0.775	0.775	0.000	0.000	0.000	0.000
361	A	449	ARG	1	0.951	0.978	18.493	-0.312	-0.312	0.000	0.000	0.000	0.000
362	A	450	ARG	1	0.828	0.885	18.502	-0.348	-0.348	0.000	0.000	0.000	0.000
363	A	451	GLN	0	-0.010	-0.015	17.587	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	452	PHE	0	-0.052	-0.027	22.141	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	453	GLU	-1	-0.874	-0.944	24.016	0.199	0.199	0.000	0.000	0.000	0.000
366	A	454	THR	0	-0.033	-0.026	24.878	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	455	LYS	1	0.928	0.968	23.469	-0.396	-0.396	0.000	0.000	0.000	0.000
368	A	456	GLU	-1	-0.933	-0.972	27.103	0.233	0.233	0.000	0.000	0.000	0.000
369	A	457	ASN	0	-0.062	-0.025	29.665	-0.031	-0.031	0.000	0.000	0.000	0.000
370	A	458	LYS	1	0.962	1.000	28.977	-0.262	-0.262	0.000	0.000	0.000	0.000
371	A	459	ARG	1	0.964	0.967	31.413	-0.172	-0.172	0.000	0.000	0.000	0.000
372	A	460	LEU	0	0.001	0.011	34.911	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	461	LEU	0	0.028	0.008	29.926	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	462	GLU	-1	-0.912	-0.964	32.621	0.186	0.186	0.000	0.000	0.000	0.000
375	A	463	LYS	1	0.787	0.892	35.295	-0.120	-0.120	0.000	0.000	0.000	0.000
376	A	464	SER	0	0.036	0.015	36.139	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	465	GLN	0	0.000	0.004	31.499	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	466	ARG	1	0.923	0.951	36.748	-0.145	-0.145	0.000	0.000	0.000	0.000
379	A	467	VAL	0	0.001	0.008	39.781	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	468	GLU	-1	-0.902	-0.956	36.495	0.111	0.111	0.000	0.000	0.000	0.000
381	A	469	ALA	0	-0.042	-0.026	39.279	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	470	ILE	0	-0.068	-0.038	40.996	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	471	ILE	0	-0.003	0.004	43.628	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	472	ALA	0	0.003	0.015	42.320	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	473	SER	0	-0.060	-0.026	44.452	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	474	MET	0	-0.032	-0.003	47.566	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	483	GLN	0	0.010	-0.013	53.940	0.000	0.000	0.000	0.000	0.000	0.000
388	A	484	LEU	0	0.040	0.020	48.415	0.002	0.002	0.000	0.000	0.000	0.000
389	A	485	GLN	0	-0.023	-0.019	49.527	0.001	0.001	0.000	0.000	0.000	0.000
390	A	486	GLU	-1	-0.897	-0.954	50.354	0.071	0.071	0.000	0.000	0.000	0.000
391	A	487	ILE	0	-0.003	0.001	46.498	0.003	0.003	0.000	0.000	0.000	0.000
392	A	488	GLU	-1	-0.867	-0.948	43.699	0.095	0.095	0.000	0.000	0.000	0.000
393	A	489	GLU	-1	-0.980	-0.983	46.105	0.071	0.071	0.000	0.000	0.000	0.000
394	A	490	MET	0	-0.027	0.008	45.376	0.002	0.002	0.000	0.000	0.000	0.000
395	A	491	ILE	0	-0.089	-0.028	40.563	0.005	0.005	0.000	0.000	0.000	0.000
396	A	492	THR	0	0.030	-0.008	44.111	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	493	ALA	0	0.039	0.011	44.238	0.003	0.003	0.000	0.000	0.000	0.000
398	A	494	PRO	0	-0.005	-0.015	43.438	0.002	0.002	0.000	0.000	0.000	0.000
399	A	495	GLU	-1	-0.796	-0.873	40.339	0.120	0.120	0.000	0.000	0.000	0.000
400	A	496	ARG	1	0.960	0.971	39.424	-0.081	-0.081	0.000	0.000	0.000	0.000
401	A	497	GLN	0	0.009	0.017	38.939	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	498	GLN	0	-0.008	0.003	35.373	0.002	0.002	0.000	0.000	0.000	0.000
403	A	499	LEU	0	0.034	0.016	35.143	0.009	0.009	0.000	0.000	0.000	0.000
404	A	500	GLU	-1	-0.931	-0.954	34.613	0.097	0.097	0.000	0.000	0.000	0.000
405	A	501	THR	0	-0.103	-0.066	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	502	LEU	0	0.031	0.024	29.671	0.004	0.004	0.000	0.000	0.000	0.000
407	A	503	LYS	1	0.964	0.980	30.318	-0.096	-0.096	0.000	0.000	0.000	0.000
408	A	504	ARG	1	0.913	0.954	30.450	-0.105	-0.105	0.000	0.000	0.000	0.000
409	A	505	ASN	0	-0.055	-0.031	28.681	-0.015	-0.015	0.000	0.000	0.000	0.000
410	A	506	VAL	0	0.036	0.014	25.169	0.006	0.006	0.000	0.000	0.000	0.000
411	A	507	ASN	0	0.032	0.014	25.454	-0.010	-0.010	0.000	0.000	0.000	0.000
412	A	508	LYS	1	0.946	0.982	26.584	-0.123	-0.123	0.000	0.000	0.000	0.000
413	A	509	LEU	0	-0.033	-0.010	22.529	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	510	ASP	-1	-0.799	-0.905	21.752	0.210	0.210	0.000	0.000	0.000	0.000
415	A	511	ALA	0	-0.030	-0.018	21.758	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	512	SER	0	-0.073	-0.048	21.708	-0.020	-0.020	0.000	0.000	0.000	0.000
417	A	513	GLU	-1	-0.836	-0.900	16.824	0.285	0.285	0.000	0.000	0.000	0.000
418	A	514	ILE	0	-0.002	0.008	17.615	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	515	GLN	0	0.026	0.022	19.285	-0.052	-0.052	0.000	0.000	0.000	0.000
420	A	516	VAL	0	-0.004	-0.022	15.238	-0.029	-0.029	0.000	0.000	0.000	0.000
421	A	517	ASP	-1	-0.788	-0.915	13.812	-0.182	-0.182	0.000	0.000	0.000	0.000
422	A	518	GLU	-1	-0.981	-0.982	15.864	-0.112	-0.112	0.000	0.000	0.000	0.000
423	A	519	THR	0	-0.039	-0.015	16.785	-0.045	-0.045	0.000	0.000	0.000	0.000
424	A	520	ILE	0	-0.032	-0.022	11.118	-0.070	-0.070	0.000	0.000	0.000	0.000
425	A	521	PHE	0	-0.022	0.001	13.538	-0.112	-0.112	0.000	0.000	0.000	0.000
426	A	522	LEU	0	0.012	0.020	15.170	-0.069	-0.069	0.000	0.000	0.000	0.000
427	A	523	LEU	0	-0.024	-0.002	13.788	-0.044	-0.044	0.000	0.000	0.000	0.000
428	A	524	GLU	-1	-0.781	-0.893	8.999	-0.905	-0.905	0.000	0.000	0.000	0.000
429	A	525	SER	0	0.021	0.006	12.431	-0.061	-0.061	0.000	0.000	0.000	0.000
430	A	526	TYR	0	0.023	0.007	15.591	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	527	ILE	0	-0.048	-0.011	11.208	-0.021	-0.021	0.000	0.000	0.000	0.000
432	A	528	GLU	-1	-0.943	-0.985	12.132	-0.844	-0.844	0.000	0.000	0.000	0.000
433	A	529	CYS	0	-0.013	0.023	13.936	0.061	0.061	0.000	0.000	0.000	0.000
434	A	530	THR	0	-0.120	-0.082	16.825	0.079	0.079	0.000	0.000	0.000	0.000
435	A	531	MET	0	-0.057	-0.019	11.677	-0.059	-0.059	0.000	0.000	0.000	0.000
436	A	532	LYS	1	0.943	0.988	16.561	0.450	0.450	0.000	0.000	0.000	0.000

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