FMO DATABASE

FMODB ID: N3R1Q

Calculation Name: 3H1T-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MPU7

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	534
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-10960082.847583
FMO2-HF: Nuclear repulsion	10748323.02011
FMO2-HF: Total energy	-211759.827473
FMO2-MP2: Total energy	-212384.463447

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:20:ACE )

Summations of interaction energy for fragment #1(A:20:ACE )

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.
0.323	1.994	0.467	-1.054	-1.085	-0.004

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.007

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	22	MET	0	-0.001	-0.006	3.856	0.236	1.617	-0.005	-0.690	-0.685	-0.002
4	A	23	ALA	0	-0.033	0.009	2.728	0.193	0.541	0.472	-0.355	-0.466	-0.002
5	A	24	LEU	0	-0.038	-0.017	4.486	-0.438	-0.496	0.000	-0.009	0.066	0.000
6	A	25	ASN	0	-0.011	-0.009	7.597	0.077	0.077	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.833	-0.918	9.180	0.140	0.140	0.000	0.000	0.000	0.000
8	A	27	ALA	0	0.039	0.006	11.746	0.000	0.000	0.000	0.000	0.000	0.000
9	A	28	ASP	-1	-0.867	-0.948	10.598	-0.308	-0.308	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.025	-0.011	10.204	0.004	0.004	0.000	0.000	0.000	0.000
11	A	30	CYS	0	0.053	0.032	12.858	0.018	0.018	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.899	0.965	14.143	0.152	0.152	0.000	0.000	0.000	0.000
13	A	32	VAL	0	-0.061	-0.043	14.145	0.001	0.001	0.000	0.000	0.000	0.000
14	A	33	TYR	0	-0.040	-0.006	12.214	0.015	0.015	0.000	0.000	0.000	0.000
15	A	34	VAL	0	0.021	0.020	16.169	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	35	THR	0	0.020	0.003	18.792	0.002	0.002	0.000	0.000	0.000	0.000
17	A	36	PRO	0	-0.041	-0.014	19.440	0.001	0.001	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.969	0.981	18.324	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	38	LEU	0	-0.013	0.007	22.768	0.000	0.000	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.911	0.949	24.776	0.014	0.014	0.000	0.000	0.000	0.000
21	A	40	GLU	-1	-0.968	-0.974	23.751	0.028	0.028	0.000	0.000	0.000	0.000
22	A	41	SER	0	-0.072	-0.027	26.793	0.002	0.002	0.000	0.000	0.000	0.000
23	A	42	GLY	0	-0.012	-0.023	29.041	0.001	0.001	0.000	0.000	0.000	0.000
24	A	43	TRP	0	-0.030	-0.024	28.120	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	44	GLU	-1	-0.934	-0.978	29.292	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	45	ASN	0	-0.033	0.006	31.305	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	46	ASN	0	-0.010	-0.005	34.739	0.002	0.002	0.000	0.000	0.000	0.000
28	A	47	PRO	0	-0.047	-0.032	37.528	0.000	0.000	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.017	-0.014	33.567	0.000	0.000	0.000	0.000	0.000	0.000
30	A	49	ALA	0	-0.033	-0.016	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	50	ILE	0	0.035	0.030	25.365	0.004	0.004	0.000	0.000	0.000	0.000
32	A	51	THR	0	-0.113	-0.066	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.908	-0.965	21.230	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	53	GLN	0	-0.037	-0.027	19.872	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	54	TYR	0	-0.011	0.010	24.168	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	55	THR	0	-0.009	-0.002	27.416	0.003	0.003	0.000	0.000	0.000	0.000
37	A	56	PHE	0	-0.023	-0.016	27.990	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	57	THR	0	-0.084	-0.034	31.041	0.002	0.002	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.811	-0.906	32.361	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	59	GLY	0	-0.071	-0.044	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	60	ARG	1	0.942	0.974	32.769	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	61	VAL	0	-0.009	-0.001	34.441	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	62	GLN	0	0.001	-0.017	30.809	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	63	PHE	0	0.042	-0.005	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.942	0.975	30.854	0.004	0.004	0.000	0.000	0.000	0.000
46	A	65	GLY	0	0.001	0.014	35.959	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	66	SER	0	0.006	-0.013	38.339	0.001	0.001	0.000	0.000	0.000	0.000
48	A	67	LYS	1	0.896	0.949	37.587	0.012	0.012	0.000	0.000	0.000	0.000
49	A	68	VAL	0	0.044	0.035	38.208	0.001	0.001	0.000	0.000	0.000	0.000
50	A	69	GLN	0	-0.017	-0.013	31.363	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	70	ARG	1	0.919	0.988	33.501	0.007	0.007	0.000	0.000	0.000	0.000
52	A	71	GLY	0	-0.047	-0.015	30.133	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	72	GLU	-1	-0.960	-0.962	28.579	0.018	0.018	0.000	0.000	0.000	0.000
54	A	73	GLN	0	0.029	0.011	27.747	0.000	0.000	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.848	0.912	27.055	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	75	ARG	1	0.913	0.941	22.963	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.034	0.033	23.926	0.006	0.006	0.000	0.000	0.000	0.000
58	A	77	ASP	-1	-0.769	-0.861	18.854	0.045	0.045	0.000	0.000	0.000	0.000
59	A	78	TYR	0	0.022	-0.007	19.240	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	79	LEU	0	-0.015	0.008	24.247	0.006	0.006	0.000	0.000	0.000	0.000
61	A	80	LEU	0	0.000	-0.004	26.002	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	81	LYS	1	0.912	0.959	29.585	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	82	TYR	0	0.069	0.052	33.223	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	83	THR	0	0.050	0.024	35.718	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	ARG	1	0.908	0.961	36.682	0.000	0.000	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.809	-0.911	37.413	0.005	0.005	0.000	0.000	0.000	0.000
67	A	86	PHE	0	0.003	-0.004	37.709	0.001	0.001	0.000	0.000	0.000	0.000
68	A	87	PRO	0	0.020	0.007	33.606	0.001	0.001	0.000	0.000	0.000	0.000
69	A	88	ILE	0	-0.014	-0.010	32.457	0.000	0.000	0.000	0.000	0.000	0.000
70	A	89	ALA	0	0.024	0.021	28.774	0.003	0.003	0.000	0.000	0.000	0.000
71	A	90	VAL	0	-0.008	-0.004	25.363	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	91	VAL	0	-0.026	-0.015	20.590	0.007	0.007	0.000	0.000	0.000	0.000
73	A	92	GLU	-1	-0.898	-0.959	18.623	0.087	0.087	0.000	0.000	0.000	0.000
74	A	93	ALA	0	-0.052	-0.045	16.092	0.015	0.015	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.941	0.981	12.658	-0.171	-0.171	0.000	0.000	0.000	0.000
76	A	95	PRO	0	-0.024	-0.017	7.861	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	96	GLU	-1	-0.787	-0.889	7.442	0.344	0.344	0.000	0.000	0.000	0.000
78	A	97	ASN	0	-0.016	-0.009	5.401	-0.211	-0.211	0.000	0.000	0.000	0.000
79	A	98	SER	0	-0.089	-0.041	7.395	0.079	0.079	0.000	0.000	0.000	0.000
80	A	99	PRO	0	0.021	-0.002	10.156	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	100	VAL	0	0.112	0.061	13.693	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	101	GLY	0	-0.012	-0.005	16.520	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	102	GLN	0	-0.036	-0.012	12.448	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	103	GLY	0	0.025	0.005	17.437	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	104	MET	0	0.011	0.034	18.926	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	105	GLN	0	0.007	-0.017	22.211	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	106	GLN	0	0.014	0.024	20.996	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.032	0.005	22.511	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	108	LYS	1	0.883	0.950	24.175	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	109	ASP	-1	-0.876	-0.925	26.616	0.051	0.051	0.000	0.000	0.000	0.000
91	A	110	TYR	0	-0.025	-0.017	22.781	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.019	0.002	28.179	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	112	GLU	-1	-0.855	-0.924	30.201	0.055	0.055	0.000	0.000	0.000	0.000
94	A	113	ILE	0	-0.061	-0.021	29.731	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.071	-0.050	29.331	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	115	GLY	0	-0.078	-0.034	33.398	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.066	-0.032	30.330	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	117	LYS	1	0.999	0.989	33.510	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	118	PHE	0	0.002	0.009	30.132	0.002	0.002	0.000	0.000	0.000	0.000
100	A	119	ALA	0	0.011	0.010	26.352	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	120	TYR	0	-0.057	-0.048	23.097	0.002	0.002	0.000	0.000	0.000	0.000
102	A	121	SER	0	0.003	0.009	18.664	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.030	-0.036	17.560	0.000	0.000	0.000	0.000	0.000	0.000
104	A	123	ASN	0	0.030	0.021	12.267	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.034	0.006	12.861	0.021	0.021	0.000	0.000	0.000	0.000
106	A	125	HIS	0	-0.060	-0.041	11.249	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.890	-0.940	15.441	0.264	0.264	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.018	-0.006	17.826	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	128	LEU	0	0.001	0.001	20.570	0.001	0.001	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.782	-0.891	22.370	0.060	0.060	0.000	0.000	0.000	0.000
111	A	130	PHE	0	0.061	0.026	25.863	0.002	0.002	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.756	-0.811	28.275	0.047	0.047	0.000	0.000	0.000	0.000
113	A	132	TYR	0	-0.087	-0.074	30.149	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	THR	0	-0.099	-0.093	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	134	THR	0	0.026	0.015	34.240	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	135	GLY	0	-0.062	-0.030	33.863	0.000	0.000	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.990	-0.984	31.891	0.067	0.067	0.000	0.000	0.000	0.000
118	A	137	GLU	-1	-0.944	-0.993	24.629	0.121	0.121	0.000	0.000	0.000	0.000
119	A	138	GLN	0	-0.016	-0.009	26.372	0.007	0.007	0.000	0.000	0.000	0.000
120	A	139	LEU	0	0.006	-0.008	20.429	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	LEU	0	-0.027	0.007	23.609	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	141	SER	0	-0.057	-0.032	23.313	0.007	0.007	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.840	0.899	24.044	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	143	PHE	0	0.048	0.023	21.069	0.003	0.003	0.000	0.000	0.000	0.000
125	A	144	PRO	0	0.024	0.029	26.213	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	145	THR	0	0.015	0.012	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	PRO	0	0.009	-0.005	31.742	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.873	-0.915	34.091	0.023	0.023	0.000	0.000	0.000	0.000
129	A	148	GLU	-1	-0.802	-0.900	32.570	0.042	0.042	0.000	0.000	0.000	0.000
130	A	149	LEU	0	0.017	0.009	30.433	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	PHE	0	0.046	0.019	34.907	0.000	0.000	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.867	0.911	38.138	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.820	0.907	31.153	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	153	LEU	0	-0.037	-0.021	37.550	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	CYS	0	-0.042	-0.028	39.136	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	155	GLY	0	-0.013	-0.001	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.960	-0.980	40.382	0.036	0.036	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.898	-0.948	41.580	0.029	0.029	0.000	0.000	0.000	0.000
139	A	158	GLY	0	-0.063	-0.007	44.160	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	159	ILE	0	-0.076	-0.044	44.744	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	160	LYS	1	0.968	0.980	47.601	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.836	-0.931	48.172	0.018	0.018	0.000	0.000	0.000	0.000
143	A	162	GLU	-1	-0.976	-0.993	49.920	0.014	0.014	0.000	0.000	0.000	0.000
144	A	163	ASP	-1	-0.941	-0.968	50.210	0.014	0.014	0.000	0.000	0.000	0.000
145	A	164	LEU	0	0.012	0.002	44.865	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	ASP	-1	-0.905	-0.955	46.560	0.010	0.010	0.000	0.000	0.000	0.000
147	A	166	THR	0	-0.029	-0.020	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	LEU	0	-0.034	-0.014	42.867	0.000	0.000	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.024	-0.002	41.567	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	SER	0	-0.071	-0.016	44.642	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.009	-0.002	44.749	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	TYR	0	-0.001	0.004	40.706	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	HIS	0	-0.058	-0.017	45.835	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	173	HIS	0	0.033	-0.030	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	174	VAL	0	0.016	0.022	43.383	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	175	SER	0	-0.090	-0.046	45.535	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	GLY	0	0.039	0.017	47.927	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	TYR	0	-0.046	-0.028	41.304	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	SER	0	-0.005	-0.020	40.495	0.001	0.001	0.000	0.000	0.000	0.000
160	A	179	PRO	0	-0.045	0.001	41.196	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	ARG	1	0.945	0.980	38.167	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	181	TYR	0	0.043	-0.026	34.738	0.001	0.001	0.000	0.000	0.000	0.000
163	A	182	TYR	0	0.016	0.012	36.729	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLN	0	-0.025	-0.022	39.116	0.000	0.000	0.000	0.000	0.000	0.000
165	A	184	GLN	0	-0.002	-0.011	37.241	0.001	0.001	0.000	0.000	0.000	0.000
166	A	185	ILE	0	-0.010	0.032	36.491	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	ALA	0	-0.018	-0.019	40.285	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	ILE	0	-0.039	-0.026	43.858	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	ASN	0	0.052	0.014	39.992	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.963	0.976	38.382	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	190	ALA	0	-0.018	0.025	44.579	0.000	0.000	0.000	0.000	0.000	0.000
172	A	191	VAL	0	0.002	-0.015	46.665	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	GLN	0	0.023	0.024	41.762	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	SER	0	0.014	-0.014	46.970	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	VAL	0	-0.060	-0.036	49.379	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	LEU	0	-0.019	0.001	47.872	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	GLN	0	-0.014	-0.005	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	197	GLY	0	-0.046	-0.014	51.259	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	LYS	1	0.865	0.932	49.110	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	199	LYS	1	0.928	0.958	54.130	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	200	ARG	1	0.880	0.950	55.406	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	201	SER	0	0.027	0.027	50.698	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	LEU	0	0.022	0.023	51.136	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	203	ILE	0	-0.010	0.006	46.532	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	THR	0	0.017	0.008	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.043	-0.020	44.479	0.001	0.001	0.000	0.000	0.000	0.000
187	A	206	ALA	0	0.073	0.050	45.171	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	THR	0	-0.009	0.004	47.061	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	GLY	0	0.006	0.013	48.017	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	THR	0	0.017	-0.014	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	210	GLY	0	0.015	0.005	44.588	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	LYS	1	1.009	0.998	47.064	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	212	THR	0	0.065	0.029	49.379	0.000	0.000	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.023	-0.001	45.214	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	VAL	0	0.021	0.005	45.405	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.030	0.013	47.866	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	PHE	0	-0.031	-0.005	49.581	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	GLN	0	0.078	0.024	46.051	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	ILE	0	0.004	0.028	48.612	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	SER	0	-0.023	-0.027	50.077	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	TRP	0	-0.014	-0.010	49.348	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	LYS	1	0.827	0.943	44.566	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.052	0.024	50.053	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	TRP	0	-0.011	-0.012	52.932	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	SER	0	-0.133	-0.100	52.081	0.000	0.000	0.000	0.000	0.000	0.000
206	A	225	ALA	0	0.044	0.026	51.418	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.790	0.890	53.414	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	227	TRP	0	0.108	0.075	54.065	0.000	0.000	0.000	0.000	0.000	0.000
209	A	228	ASN	0	0.008	-0.040	56.171	0.000	0.000	0.000	0.000	0.000	0.000
210	A	229	ARG	1	0.842	0.957	58.828	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	230	THR	0	-0.116	-0.098	60.650	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	GLY	0	0.064	0.056	59.529	0.000	0.000	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.862	-0.880	60.484	0.008	0.008	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.050	-0.002	58.832	0.000	0.000	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.810	0.909	61.058	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	235	LYS	1	0.917	0.995	57.323	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	236	PRO	0	-0.012	0.031	57.129	0.000	0.000	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.874	0.932	60.385	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	238	ILE	0	-0.008	-0.016	57.100	0.001	0.001	0.000	0.000	0.000	0.000
220	A	239	LEU	0	-0.007	0.007	60.486	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	PHE	0	-0.031	-0.013	55.308	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	LEU	0	0.014	-0.009	59.754	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	242	ALA	0	0.040	0.006	59.165	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ASP	-1	-0.977	-0.995	60.719	0.005	0.005	0.000	0.000	0.000	0.000
225	A	244	NME	0	0.029	0.023	60.079	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	ACE	0	0.029	0.009	56.806	0.000	0.000	0.000	0.000	0.000	0.000
227	A	255	THR	0	-0.029	-0.029	51.630	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	PHE	0	0.091	0.032	53.552	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.026	-0.021	56.096	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	PRO	0	-0.007	0.001	52.813	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	PHE	0	0.038	0.015	54.820	0.000	0.000	0.000	0.000	0.000	0.000
232	A	260	GLY	0	-0.110	-0.064	58.270	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	ASP	-1	-0.851	-0.912	61.421	0.000	0.000	0.000	0.000	0.000	0.000
234	A	262	ALA	0	0.068	0.045	61.107	0.000	0.000	0.000	0.000	0.000	0.000
235	A	263	ARG	1	0.895	0.975	59.617	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	HIS	0	-0.007	-0.012	63.274	0.000	0.000	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.862	0.931	65.230	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	266	ILE	0	0.018	0.016	66.842	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	GLU	-1	-0.859	-0.932	69.508	0.002	0.002	0.000	0.000	0.000	0.000
240	A	268	GLY	0	0.114	0.075	71.962	0.000	0.000	0.000	0.000	0.000	0.000
241	A	269	GLY	0	0.116	0.226	74.833	0.000	0.000	0.000	0.000	0.000	0.000
242	A	270	LYN	0	-0.518	-0.332	73.719	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	271	VAL	0	0.282	-0.184	72.357	0.004	0.004	0.000	0.000	0.000	0.000
244	A	272	VAL	0	-0.184	0.007	70.843	0.000	0.000	0.000	0.000	0.000	0.000
245	A	273	LYS	1	0.968	0.977	70.827	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	274	SER	0	-0.045	-0.032	70.653	0.000	0.000	0.000	0.000	0.000	0.000
247	A	275	ARG	1	0.871	0.966	66.000	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	276	GLU	-1	-0.844	-0.944	62.168	0.004	0.004	0.000	0.000	0.000	0.000
249	A	277	ILE	0	-0.032	-0.020	58.542	0.000	0.000	0.000	0.000	0.000	0.000
250	A	278	TYR	0	-0.026	-0.039	61.737	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	279	PHE	0	-0.018	0.000	58.390	0.000	0.000	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.010	-0.007	63.200	0.000	0.000	0.000	0.000	0.000	0.000
253	A	281	ILE	0	0.051	0.053	63.605	0.000	0.000	0.000	0.000	0.000	0.000
254	A	282	TYR	0	0.099	0.038	61.303	0.000	0.000	0.000	0.000	0.000	0.000
255	A	283	GLN	0	0.021	0.005	67.458	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	SER	0	-0.031	-0.025	68.708	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	ILE	0	-0.035	0.012	67.178	0.000	0.000	0.000	0.000	0.000	0.000
258	A	286	ALA	0	-0.050	-0.035	68.530	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	SER	0	-0.048	-0.038	70.487	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ASP	-1	-0.761	-0.838	73.882	0.003	0.003	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.835	-0.910	75.338	0.003	0.003	0.000	0.000	0.000	0.000
262	A	290	ARG	1	0.758	0.863	77.583	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	291	ARG	1	0.809	0.889	77.354	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	292	PRO	0	0.050	0.032	76.197	0.000	0.000	0.000	0.000	0.000	0.000
265	A	293	GLY	0	0.032	0.018	74.073	0.000	0.000	0.000	0.000	0.000	0.000
266	A	294	LEU	0	0.054	0.089	72.769	0.000	0.000	0.000	0.000	0.000	0.000
267	A	295	TYR	0	0.072	0.002	70.085	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	LYS	1	0.897	0.979	72.076	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	297	GLU	-1	-0.933	-0.944	74.678	0.004	0.004	0.000	0.000	0.000	0.000
270	A	298	PHE	0	0.021	0.080	70.085	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	PRO	0	0.010	0.008	70.998	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	GLN	0	0.064	0.022	69.825	0.000	0.000	0.000	0.000	0.000	0.000
273	A	301	ASP	-1	-0.935	-0.976	67.179	0.008	0.008	0.000	0.000	0.000	0.000
274	A	302	PHE	0	-0.028	-0.005	67.351	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	PHE	0	-0.003	-0.008	62.809	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	ASP	-1	-0.780	-0.888	59.966	0.009	0.009	0.000	0.000	0.000	0.000
277	A	305	LEU	0	-0.012	-0.020	54.687	0.001	0.001	0.000	0.000	0.000	0.000
278	A	306	ILE	0	0.006	0.020	58.785	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	307	ILE	0	-0.027	-0.016	53.653	0.001	0.001	0.000	0.000	0.000	0.000
280	A	308	ILE	0	-0.010	-0.007	56.625	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	309	ASP	-1	-0.940	-0.984	55.573	0.007	0.007	0.000	0.000	0.000	0.000
282	A	310	GLU	-1	-0.780	-0.892	54.891	0.011	0.011	0.000	0.000	0.000	0.000
283	A	311	CYS	0	-0.128	-0.042	55.780	0.000	0.000	0.000	0.000	0.000	0.000
284	A	312	HIS	0	-0.006	-0.009	57.398	0.000	0.000	0.000	0.000	0.000	0.000
285	A	313	NME	0	-0.019	0.005	58.592	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	321	ACE	0	-0.012	-0.015	70.396	0.000	0.000	0.000	0.000	0.000	0.000
287	A	322	TRP	0	-0.024	-0.048	60.266	0.000	0.000	0.000	0.000	0.000	0.000
288	A	323	ARG	1	1.002	1.021	63.570	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	324	GLU	-1	-0.761	-0.888	66.199	0.009	0.009	0.000	0.000	0.000	0.000
290	A	325	ILE	0	-0.054	-0.021	66.257	0.000	0.000	0.000	0.000	0.000	0.000
291	A	326	LEU	0	-0.019	-0.019	61.178	0.000	0.000	0.000	0.000	0.000	0.000
292	A	327	GLU	-1	-0.945	-0.958	64.984	0.010	0.010	0.000	0.000	0.000	0.000
293	A	328	TYR	0	-0.080	-0.045	67.092	0.000	0.000	0.000	0.000	0.000	0.000
294	A	329	PHE	0	-0.077	-0.055	65.269	0.000	0.000	0.000	0.000	0.000	0.000
295	A	330	GLU	-1	-0.902	-0.900	64.286	0.012	0.012	0.000	0.000	0.000	0.000
296	A	331	PRO	0	-0.053	-0.064	63.742	0.000	0.000	0.000	0.000	0.000	0.000
297	A	332	ALA	0	-0.048	-0.033	62.126	0.000	0.000	0.000	0.000	0.000	0.000
298	A	333	PHE	0	0.005	0.011	55.094	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLN	0	-0.012	-0.013	57.656	0.000	0.000	0.000	0.000	0.000	0.000
300	A	335	ILE	0	0.001	0.001	51.746	0.001	0.001	0.000	0.000	0.000	0.000
301	A	336	GLY	0	0.041	-0.002	54.189	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	MET	0	-0.042	-0.010	51.196	0.001	0.001	0.000	0.000	0.000	0.000
303	A	338	THR	0	0.004	-0.002	51.416	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	ALA	0	-0.028	-0.030	50.246	0.000	0.000	0.000	0.000	0.000	0.000
305	A	340	THR	0	-0.020	0.019	50.040	0.000	0.000	0.000	0.000	0.000	0.000
306	A	341	PRO	0	0.052	0.035	47.759	0.000	0.000	0.000	0.000	0.000	0.000
307	A	342	LEU	0	0.012	0.029	49.871	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	343	ARG	1	0.824	0.881	46.830	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	344	GLU	-1	-0.942	-0.994	53.776	0.016	0.016	0.000	0.000	0.000	0.000
310	A	345	ASP	-1	-0.823	-0.909	57.171	0.012	0.012	0.000	0.000	0.000	0.000
311	A	346	ASN	0	0.006	-0.026	53.381	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	347	ARG	1	0.914	0.957	54.676	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	348	ASP	-1	-0.837	-0.926	57.826	0.014	0.014	0.000	0.000	0.000	0.000
314	A	349	THR	0	0.016	0.014	55.272	0.000	0.000	0.000	0.000	0.000	0.000
315	A	350	TYR	0	0.022	-0.013	50.132	0.001	0.001	0.000	0.000	0.000	0.000
316	A	351	ARG	1	0.849	0.950	55.244	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	352	TYR	0	-0.044	-0.017	58.039	0.000	0.000	0.000	0.000	0.000	0.000
318	A	353	PHE	0	0.015	-0.019	54.706	0.000	0.000	0.000	0.000	0.000	0.000
319	A	354	GLY	0	0.023	0.038	53.811	0.001	0.001	0.000	0.000	0.000	0.000
320	A	355	ASN	0	-0.035	-0.034	48.645	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	PRO	0	-0.032	-0.011	46.832	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ILE	0	0.015	0.017	45.135	0.002	0.002	0.000	0.000	0.000	0.000
323	A	358	TYR	0	0.013	-0.019	38.227	0.001	0.001	0.000	0.000	0.000	0.000
324	A	359	THR	0	0.003	0.001	42.492	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	360	TYR	0	-0.048	-0.022	37.690	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	SER	0	0.003	-0.021	41.152	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	362	LEU	0	0.019	0.011	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	363	ARG	1	0.894	0.955	37.301	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	364	GLN	0	-0.002	-0.009	35.990	0.001	0.001	0.000	0.000	0.000	0.000
330	A	365	GLY	0	0.059	0.022	37.456	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	366	ILE	0	-0.055	-0.034	38.477	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	367	ASP	-1	-0.875	-0.933	33.006	0.022	0.022	0.000	0.000	0.000	0.000
333	A	368	ASP	-1	-0.710	-0.802	34.012	0.019	0.019	0.000	0.000	0.000	0.000
334	A	369	GLY	0	-0.005	0.008	35.273	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	370	PHE	0	-0.022	-0.041	36.434	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	371	LEU	0	-0.084	-0.038	39.990	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	372	ALA	0	-0.053	-0.033	41.214	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	PRO	0	0.027	0.015	40.385	0.001	0.001	0.000	0.000	0.000	0.000
339	A	374	TYR	0	0.012	-0.010	42.745	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	375	ARG	1	0.839	0.948	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	376	VAL	0	0.017	0.002	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	377	HIS	1	0.808	0.907	49.693	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	378	ARG	1	0.845	0.910	51.740	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	379	VAL	0	-0.007	-0.002	55.310	0.000	0.000	0.000	0.000	0.000	0.000
345	A	380	ILE	0	0.016	0.010	58.695	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	SER	0	-0.023	-0.020	61.206	0.000	0.000	0.000	0.000	0.000	0.000
347	A	382	GLU	-1	-0.856	-0.945	64.804	0.005	0.005	0.000	0.000	0.000	0.000
348	A	383	VAL	0	-0.096	-0.047	65.783	0.000	0.000	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-1.015	-0.994	64.320	0.009	0.009	0.000	0.000	0.000	0.000
350	A	385	ALA	0	0.022	0.007	62.773	0.000	0.000	0.000	0.000	0.000	0.000
351	A	386	NME	0	-0.054	-0.017	61.427	0.000	0.000	0.000	0.000	0.000	0.000
352	A	408	ACE	0	0.036	0.013	68.399	0.000	0.000	0.000	0.000	0.000	0.000
353	A	409	THR	0	-0.016	-0.011	65.925	0.000	0.000	0.000	0.000	0.000	0.000
354	A	410	LYS	1	0.941	0.957	68.011	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	411	ASP	-1	-0.889	-0.944	67.126	0.009	0.009	0.000	0.000	0.000	0.000
356	A	412	PHE	0	0.042	0.000	69.370	0.000	0.000	0.000	0.000	0.000	0.000
357	A	413	GLU	-1	-0.949	-0.970	71.216	0.006	0.006	0.000	0.000	0.000	0.000
358	A	414	ARG	1	0.949	0.985	62.778	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	415	VAL	0	0.037	0.002	68.805	0.000	0.000	0.000	0.000	0.000	0.000
360	A	416	ILE	0	-0.042	0.000	70.217	0.000	0.000	0.000	0.000	0.000	0.000
361	A	417	ALA	0	0.034	0.009	69.262	0.000	0.000	0.000	0.000	0.000	0.000
362	A	418	LEU	0	-0.030	-0.011	64.625	0.000	0.000	0.000	0.000	0.000	0.000
363	A	419	LYS	1	0.834	0.923	68.704	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	420	ALA	0	-0.016	-0.003	71.634	0.000	0.000	0.000	0.000	0.000	0.000
365	A	421	ARG	1	0.991	1.005	67.310	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	422	THR	0	-0.015	-0.007	68.702	0.000	0.000	0.000	0.000	0.000	0.000
367	A	423	ASP	-1	-0.867	-0.956	68.637	0.001	0.001	0.000	0.000	0.000	0.000
368	A	424	ALA	0	0.032	0.049	67.164	0.000	0.000	0.000	0.000	0.000	0.000
369	A	425	PHE	0	-0.016	-0.021	64.249	0.000	0.000	0.000	0.000	0.000	0.000
370	A	426	ALA	0	0.007	-0.005	63.929	0.000	0.000	0.000	0.000	0.000	0.000
371	A	427	LYS	1	0.856	0.948	65.206	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	428	HIS	0	0.088	0.117	57.953	0.000	0.000	0.000	0.000	0.000	0.000
373	A	429	LEU	0	0.001	-0.005	58.991	0.000	0.000	0.000	0.000	0.000	0.000
374	A	430	THR	0	-0.032	-0.034	60.315	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	431	ASP	-1	-0.863	-0.928	61.169	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	432	PHE	0	-0.036	-0.031	52.884	0.000	0.000	0.000	0.000	0.000	0.000
377	A	433	MET	0	-0.037	-0.021	56.765	0.000	0.000	0.000	0.000	0.000	0.000
378	A	434	LYS	1	0.882	0.946	57.842	0.001	0.001	0.000	0.000	0.000	0.000
379	A	435	ARG	1	0.927	0.990	54.951	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	436	THR	0	-0.083	-0.041	52.588	0.000	0.000	0.000	0.000	0.000	0.000
381	A	437	ASP	-1	-0.856	-0.947	53.203	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	438	ARG	1	0.801	0.886	55.313	0.004	0.004	0.000	0.000	0.000	0.000
383	A	439	PHE	0	-0.022	0.004	57.296	0.000	0.000	0.000	0.000	0.000	0.000
384	A	440	ALA	0	0.023	0.035	53.906	0.000	0.000	0.000	0.000	0.000	0.000
385	A	441	LYS	1	0.847	0.933	55.278	0.003	0.003	0.000	0.000	0.000	0.000
386	A	442	THR	0	-0.008	-0.009	55.465	0.001	0.001	0.000	0.000	0.000	0.000
387	A	443	ILE	0	-0.022	0.000	56.803	0.000	0.000	0.000	0.000	0.000	0.000
388	A	444	VAL	0	0.016	-0.001	59.010	0.000	0.000	0.000	0.000	0.000	0.000
389	A	445	PHE	0	-0.027	-0.025	57.693	0.000	0.000	0.000	0.000	0.000	0.000
390	A	446	CYS	0	-0.014	-0.007	62.487	0.000	0.000	0.000	0.000	0.000	0.000
391	A	447	VAL	0	0.035	-0.003	65.945	0.000	0.000	0.000	0.000	0.000	0.000
392	A	448	ASP	-1	-0.808	-0.920	68.232	0.004	0.004	0.000	0.000	0.000	0.000
393	A	449	GLN	0	0.039	0.003	70.469	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	450	GLU	-1	-0.846	-0.912	71.868	0.003	0.003	0.000	0.000	0.000	0.000
395	A	451	HIS	0	0.074	0.069	67.361	0.000	0.000	0.000	0.000	0.000	0.000
396	A	452	ALA	0	0.000	-0.012	68.505	0.000	0.000	0.000	0.000	0.000	0.000
397	A	453	ASP	-1	-0.863	-0.924	69.505	0.001	0.001	0.000	0.000	0.000	0.000
398	A	454	GLU	-1	-0.927	-0.964	72.521	0.002	0.002	0.000	0.000	0.000	0.000
399	A	455	MET	0	0.021	0.021	65.765	0.000	0.000	0.000	0.000	0.000	0.000
400	A	456	ARG	1	0.877	0.936	68.556	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	457	ARG	1	0.854	0.917	69.569	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	458	ALA	0	0.059	0.036	70.202	0.000	0.000	0.000	0.000	0.000	0.000
403	A	459	LEU	0	0.061	0.030	64.302	0.000	0.000	0.000	0.000	0.000	0.000
404	A	460	ASN	0	-0.046	0.000	68.056	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	461	ASN	0	-0.015	-0.024	70.018	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	462	LEU	0	0.033	0.035	67.525	0.000	0.000	0.000	0.000	0.000	0.000
407	A	463	ASN	0	-0.072	-0.049	64.833	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	464	SER	0	0.061	0.034	67.921	0.000	0.000	0.000	0.000	0.000	0.000
409	A	465	ASP	-1	-0.861	-0.912	66.739	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	466	LEU	0	-0.004	-0.002	63.112	0.000	0.000	0.000	0.000	0.000	0.000
411	A	467	SER	0	-0.004	0.014	67.522	0.000	0.000	0.000	0.000	0.000	0.000
412	A	468	ARG	1	0.896	0.946	70.089	0.003	0.003	0.000	0.000	0.000	0.000
413	A	469	LYS	1	0.891	0.951	64.727	0.006	0.006	0.000	0.000	0.000	0.000
414	A	470	HIS	0	-0.021	-0.020	64.671	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	471	PRO	0	0.022	0.001	68.419	0.000	0.000	0.000	0.000	0.000	0.000
416	A	472	ASP	-1	-0.883	-0.937	66.789	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	473	TYR	0	0.016	-0.019	61.410	0.000	0.000	0.000	0.000	0.000	0.000
418	A	474	VAL	0	0.013	0.026	64.559	0.000	0.000	0.000	0.000	0.000	0.000
419	A	475	ALA	0	-0.037	-0.025	66.074	0.000	0.000	0.000	0.000	0.000	0.000
420	A	476	ARG	1	0.869	0.965	66.485	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	477	VAL	0	-0.031	-0.009	64.743	0.000	0.000	0.000	0.000	0.000	0.000
422	A	478	THR	0	0.001	-0.028	66.943	0.001	0.001	0.000	0.000	0.000	0.000
423	A	479	SER	0	0.003	-0.015	69.474	0.000	0.000	0.000	0.000	0.000	0.000
424	A	480	GLU	-1	-0.906	-0.957	71.671	0.002	0.002	0.000	0.000	0.000	0.000
425	A	481	GLU	-1	-0.900	-0.937	71.392	0.000	0.000	0.000	0.000	0.000	0.000
426	A	482	GLY	0	0.032	0.027	73.021	0.000	0.000	0.000	0.000	0.000	0.000
427	A	483	LYS	1	0.927	0.946	71.463	0.001	0.001	0.000	0.000	0.000	0.000
428	A	484	ILE	0	0.029	0.021	71.422	0.000	0.000	0.000	0.000	0.000	0.000
429	A	485	GLY	0	0.052	0.019	69.664	0.000	0.000	0.000	0.000	0.000	0.000
430	A	486	LYS	1	0.912	0.941	67.017	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	487	GLY	0	-0.002	0.011	66.311	0.000	0.000	0.000	0.000	0.000	0.000
432	A	488	HIS	0	0.078	0.027	66.223	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	489	LEU	0	0.011	0.011	61.251	0.000	0.000	0.000	0.000	0.000	0.000
434	A	490	SER	0	-0.028	-0.022	61.745	0.000	0.000	0.000	0.000	0.000	0.000
435	A	491	ARG	1	0.948	0.975	61.312	0.002	0.002	0.000	0.000	0.000	0.000
436	A	492	PHE	0	0.004	0.021	57.756	0.000	0.000	0.000	0.000	0.000	0.000
437	A	493	GLN	0	0.010	-0.012	57.340	0.000	0.000	0.000	0.000	0.000	0.000
438	A	494	GLU	-1	-0.981	-0.969	56.174	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	495	LEU	0	-0.048	-0.040	50.895	0.000	0.000	0.000	0.000	0.000	0.000
440	A	496	GLU	-1	-0.871	-0.918	54.484	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	497	THR	0	-0.033	-0.003	56.394	0.000	0.000	0.000	0.000	0.000	0.000
442	A	498	SER	0	0.001	-0.005	58.335	0.000	0.000	0.000	0.000	0.000	0.000
443	A	499	THR	0	-0.077	-0.040	59.824	0.000	0.000	0.000	0.000	0.000	0.000
444	A	500	PRO	0	0.003	-0.010	62.576	0.000	0.000	0.000	0.000	0.000	0.000
445	A	501	VAL	0	-0.069	-0.010	58.974	0.000	0.000	0.000	0.000	0.000	0.000
446	A	502	ILE	0	0.017	0.017	59.863	0.000	0.000	0.000	0.000	0.000	0.000
447	A	503	LEU	0	0.001	0.003	61.104	0.000	0.000	0.000	0.000	0.000	0.000
448	A	504	THR	0	0.000	0.002	62.777	0.000	0.000	0.000	0.000	0.000	0.000
449	A	505	THR	0	0.001	-0.017	62.600	0.000	0.000	0.000	0.000	0.000	0.000
450	A	506	SER	0	0.005	0.020	65.747	0.000	0.000	0.000	0.000	0.000	0.000
451	A	507	GLN	0	0.045	0.003	63.195	0.000	0.000	0.000	0.000	0.000	0.000
452	A	508	LEU	0	-0.019	-0.002	63.424	0.000	0.000	0.000	0.000	0.000	0.000
453	A	509	LEU	0	0.012	-0.003	60.621	0.000	0.000	0.000	0.000	0.000	0.000
454	A	510	THR	0	-0.024	-0.012	59.168	0.000	0.000	0.000	0.000	0.000	0.000
455	A	511	THR	0	0.011	-0.006	57.643	0.000	0.000	0.000	0.000	0.000	0.000
456	A	512	GLY	0	-0.028	-0.004	58.811	0.000	0.000	0.000	0.000	0.000	0.000
457	A	513	VAL	0	-0.060	-0.022	57.272	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	514	ASP	-1	-0.925	-0.955	53.205	0.002	0.002	0.000	0.000	0.000	0.000
459	A	515	ALA	0	0.031	0.009	54.678	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	516	PRO	0	0.021	0.004	49.646	0.000	0.000	0.000	0.000	0.000	0.000
461	A	517	THR	0	0.015	0.001	50.041	0.000	0.000	0.000	0.000	0.000	0.000
462	A	518	CYS	0	-0.044	0.002	51.701	0.000	0.000	0.000	0.000	0.000	0.000
463	A	519	LYS	1	0.967	0.969	49.317	0.005	0.005	0.000	0.000	0.000	0.000
464	A	520	ASN	0	0.012	0.014	51.548	0.001	0.001	0.000	0.000	0.000	0.000
465	A	521	VAL	0	0.010	-0.003	53.034	0.000	0.000	0.000	0.000	0.000	0.000
466	A	522	VAL	0	0.012	0.001	55.221	0.000	0.000	0.000	0.000	0.000	0.000
467	A	523	LEU	0	-0.025	-0.005	56.019	0.000	0.000	0.000	0.000	0.000	0.000
468	A	524	ALA	0	0.036	0.019	59.681	0.000	0.000	0.000	0.000	0.000	0.000
469	A	525	ARG	1	0.871	0.909	62.220	-0.006	-0.006	0.000	0.000	0.000	0.000
470	A	526	VAL	0	0.050	0.024	62.756	0.000	0.000	0.000	0.000	0.000	0.000
471	A	527	VAL	0	-0.037	0.000	58.322	0.000	0.000	0.000	0.000	0.000	0.000
472	A	528	ASN	0	0.015	-0.002	61.601	0.000	0.000	0.000	0.000	0.000	0.000
473	A	529	SER	0	-0.021	-0.013	59.952	0.000	0.000	0.000	0.000	0.000	0.000
474	A	530	MET	0	0.060	0.037	52.305	0.000	0.000	0.000	0.000	0.000	0.000
475	A	531	SER	0	-0.006	-0.018	54.922	0.000	0.000	0.000	0.000	0.000	0.000
476	A	532	GLU	-1	-0.813	-0.893	56.020	0.007	0.007	0.000	0.000	0.000	0.000
477	A	533	PHE	0	0.051	0.021	51.464	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	534	LYS	1	0.808	0.880	48.769	-0.016	-0.016	0.000	0.000	0.000	0.000
479	A	535	GLN	0	-0.038	-0.004	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	536	ILE	0	0.001	0.015	54.834	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	537	VAL	0	0.042	0.021	49.510	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	538	GLY	0	-0.024	-0.016	50.167	0.000	0.000	0.000	0.000	0.000	0.000
483	A	539	ARG	1	0.785	0.877	51.244	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	540	GLY	0	0.016	0.010	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	541	THR	0	-0.005	0.020	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	542	ARG	1	0.973	1.004	45.646	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	543	LEU	0	0.016	0.014	40.544	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	544	ARG	1	0.854	0.912	44.936	0.005	0.005	0.000	0.000	0.000	0.000
489	A	545	GLU	-1	-0.873	-0.919	38.808	-0.010	-0.010	0.000	0.000	0.000	0.000
490	A	546	ASP	-1	-0.924	-0.965	43.465	-0.011	-0.011	0.000	0.000	0.000	0.000
491	A	547	TYR	0	-0.030	-0.032	45.492	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	548	GLY	0	0.004	0.009	45.802	0.001	0.001	0.000	0.000	0.000	0.000
493	A	549	LYS	1	0.707	0.865	46.582	0.000	0.000	0.000	0.000	0.000	0.000
494	A	550	LEU	0	0.037	-0.006	40.500	0.000	0.000	0.000	0.000	0.000	0.000
495	A	551	TRP	0	-0.007	-0.007	42.742	0.002	0.002	0.000	0.000	0.000	0.000
496	A	552	PHE	0	-0.028	-0.011	44.907	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	553	ASN	0	0.008	0.006	47.919	0.001	0.001	0.000	0.000	0.000	0.000
498	A	554	ILE	0	0.040	0.017	50.007	0.000	0.000	0.000	0.000	0.000	0.000
499	A	555	ILE	0	-0.009	0.005	52.643	0.000	0.000	0.000	0.000	0.000	0.000
500	A	556	ASP	-1	-0.749	-0.859	55.500	0.008	0.008	0.000	0.000	0.000	0.000
501	A	557	TYR	0	0.022	-0.063	57.297	0.000	0.000	0.000	0.000	0.000	0.000
502	A	558	THR	0	-0.100	-0.058	59.343	0.000	0.000	0.000	0.000	0.000	0.000
503	A	559	GLY	0	0.053	0.038	59.163	0.000	0.000	0.000	0.000	0.000	0.000
504	A	560	SER	0	0.012	-0.017	58.008	0.001	0.001	0.000	0.000	0.000	0.000
505	A	561	ALA	0	-0.006	0.033	56.984	0.001	0.001	0.000	0.000	0.000	0.000
506	A	562	THR	0	-0.046	-0.069	52.355	0.001	0.001	0.000	0.000	0.000	0.000
507	A	563	GLN	0	-0.017	-0.008	52.270	0.000	0.000	0.000	0.000	0.000	0.000
508	A	564	ASN	0	-0.070	-0.043	53.559	0.001	0.001	0.000	0.000	0.000	0.000
509	A	565	PHE	0	-0.007	-0.013	53.904	0.001	0.001	0.000	0.000	0.000	0.000
510	A	566	ALA	0	0.028	0.031	49.214	0.000	0.000	0.000	0.000	0.000	0.000
511	A	567	ASP	-1	-0.796	-0.878	47.293	0.020	0.020	0.000	0.000	0.000	0.000
512	A	568	PRO	0	0.054	0.024	43.226	0.000	0.000	0.000	0.000	0.000	0.000
513	A	569	ASP	-1	-0.880	-0.912	42.338	0.028	0.028	0.000	0.000	0.000	0.000
514	A	570	PHE	0	-0.078	-0.048	42.355	0.001	0.001	0.000	0.000	0.000	0.000
515	A	571	ASP	-1	-0.753	-0.904	43.833	0.014	0.014	0.000	0.000	0.000	0.000
516	A	572	GLY	0	-0.015	0.003	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	573	TYR	0	-0.005	-0.011	40.153	0.000	0.000	0.000	0.000	0.000	0.000
518	A	574	PRO	0	-0.005	0.007	41.944	0.000	0.000	0.000	0.000	0.000	0.000
519	A	575	GLU	-1	-0.944	-0.976	39.109	0.010	0.010	0.000	0.000	0.000	0.000
520	A	576	ILE	0	-0.032	-0.025	41.958	0.000	0.000	0.000	0.000	0.000	0.000
521	A	577	GLU	-1	-0.898	-0.969	44.758	0.013	0.013	0.000	0.000	0.000	0.000
522	A	578	ASP	-1	-0.874	-0.916	47.793	0.006	0.006	0.000	0.000	0.000	0.000
523	A	579	GLU	-1	-0.884	-0.941	50.584	0.010	0.010	0.000	0.000	0.000	0.000
524	A	580	VAL	0	-0.043	0.005	54.254	0.000	0.000	0.000	0.000	0.000	0.000
525	A	581	VAL	0	0.053	0.024	57.115	0.000	0.000	0.000	0.000	0.000	0.000
526	A	582	ILE	0	-0.074	-0.019	60.702	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	583	ASP	-1	-0.717	-0.844	63.442	0.003	0.003	0.000	0.000	0.000	0.000
528	A	584	GLU	-1	-0.968	-1.016	67.183	0.004	0.004	0.000	0.000	0.000	0.000
529	A	585	ASP	-1	-0.965	-0.974	69.196	0.002	0.002	0.000	0.000	0.000	0.000
530	A	586	GLY	0	-0.095	-0.066	65.566	0.000	0.000	0.000	0.000	0.000	0.000
531	A	587	GLU	-1	-0.918	-0.956	64.399	0.000	0.000	0.000	0.000	0.000	0.000
532	A	588	GLU	-1	-0.944	-1.006	57.755	0.003	0.003	0.000	0.000	0.000	0.000
533	A	589	VAL	0	-0.032	-0.006	61.941	0.000	0.000	0.000	0.000	0.000	0.000
534	A	590	VAL	-1	-0.990	-0.991	58.258	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:20:ACE )