FMO DATABASE

FMODB ID: JMZ59

Calculation Name: 2GUW-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GUW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZNS0

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	422
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7135928.687144
FMO2-HF: Nuclear repulsion	6973785.848292
FMO2-HF: Total energy	-162142.838852
FMO2-MP2: Total energy	-162621.2449

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:7:ACE )

Summations of interaction energy for fragment #1(A:7: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.
-1.358	0.076000000000002	0.13	-0.723	-0.842	-0.003

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.013

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	9	THR	0	-0.018	-0.028	3.905	1.455	2.015	-0.004	-0.246	-0.311	0.000
4	A	10	PRO	0	0.058	0.009	6.690	-0.034	-0.034	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.908	-0.938	8.963	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	12	GLN	0	-0.012	0.026	3.751	0.409	0.655	0.004	-0.034	-0.216	0.000
7	A	13	ALA	0	0.031	0.015	4.297	-0.288	-0.263	0.000	-0.013	-0.012	0.000
8	A	14	LEU	0	-0.004	-0.040	5.234	0.126	0.149	0.000	-0.001	-0.021	0.000
9	A	15	ASP	-1	-0.835	-0.924	8.326	0.216	0.216	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.835	0.905	4.080	-1.739	-1.664	0.000	-0.025	-0.051	0.000
11	A	17	LEU	0	-0.054	-0.009	7.520	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.852	-0.936	9.790	0.065	0.065	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.796	-0.875	9.261	0.807	0.807	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.001	-0.027	8.301	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.015	-0.012	11.954	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.937	-0.966	14.656	0.124	0.124	0.000	0.000	0.000	0.000
17	A	23	GLN	0	-0.036	0.009	14.019	0.021	0.021	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.007	-0.005	15.744	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.047	-0.020	17.752	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	26	ASN	0	-0.064	-0.060	19.703	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.056	0.061	19.732	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.034	-0.030	21.752	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.898	0.953	22.839	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.858	-0.937	24.512	0.088	0.088	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.015	0.005	25.585	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.029	-0.025	27.417	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	33	ALA	0	-0.015	-0.002	29.610	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.903	-0.960	29.052	0.074	0.074	0.000	0.000	0.000	0.000
29	A	35	TYR	0	-0.088	-0.054	31.922	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.035	-0.031	33.664	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.966	-0.966	35.999	0.042	0.042	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.037	0.018	35.343	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	GLY	0	-0.015	0.007	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.038	-0.055	30.950	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.075	-0.039	31.695	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.013	0.009	26.139	0.005	0.005	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.822	-0.927	24.854	0.096	0.096	0.000	0.000	0.000	0.000
38	A	44	PRO	0	-0.008	-0.014	24.633	0.005	0.005	0.000	0.000	0.000	0.000
39	A	45	HIS	0	-0.007	0.005	21.323	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.033	0.005	20.376	0.007	0.007	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.772	0.870	19.631	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.057	-0.019	20.171	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.039	-0.022	15.597	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.008	-0.007	15.642	0.024	0.024	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.069	-0.002	16.676	0.017	0.017	0.000	0.000	0.000	0.000
46	A	52	PHE	0	-0.005	-0.027	18.512	0.008	0.008	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.038	0.005	14.723	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.069	-0.105	15.577	0.022	0.022	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.043	0.084	10.869	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	56	SER	0	-0.009	-0.012	10.534	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	57	LEU	0	0.094	0.041	8.554	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.024	-0.022	8.452	0.090	0.090	0.000	0.000	0.000	0.000
53	A	59	VAL	0	0.027	0.014	8.771	-0.247	-0.247	0.000	0.000	0.000	0.000
54	A	60	NME	0	-0.027	0.007	10.837	0.009	0.009	0.000	0.000	0.000	0.000
55	A	83	ACE	0	0.024	0.002	15.465	0.010	0.010	0.000	0.000	0.000	0.000
56	A	84	THR	0	-0.046	-0.033	12.113	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	85	THR	0	-0.006	0.004	13.849	0.060	0.060	0.000	0.000	0.000	0.000
58	A	86	THR	0	-0.048	-0.001	14.014	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	87	VAL	0	0.039	0.012	12.661	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	88	THR	0	0.008	-0.018	15.311	0.035	0.035	0.000	0.000	0.000	0.000
61	A	89	ARG	1	0.922	0.973	17.229	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	90	PRO	0	0.027	0.027	13.250	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	91	ALA	0	0.097	0.034	15.219	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	92	LEU	0	-0.065	-0.024	17.029	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	93	PHE	0	-0.048	-0.029	17.154	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	94	ARG	1	0.957	0.993	12.467	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.037	0.007	15.806	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	96	TYR	0	0.033	0.009	17.710	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	97	LEU	0	-0.024	-0.021	13.070	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	98	LEU	0	0.000	0.000	12.476	-0.067	-0.067	0.000	0.000	0.000	0.000
71	A	99	GLU	-1	-0.942	-0.967	14.512	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	100	GLN	0	-0.023	-0.026	16.353	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.040	0.016	8.578	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	102	ASN	0	0.049	-0.015	12.905	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.097	-0.015	13.798	0.005	0.005	0.000	0.000	0.000	0.000
76	A	104	VAL	0	0.051	0.034	13.615	0.009	0.009	0.000	0.000	0.000	0.000
77	A	105	TYR	0	-0.048	-0.033	9.223	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	106	HIS	0	-0.042	-0.044	12.865	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	107	ASP	-1	-0.879	-0.945	15.972	-0.266	-0.266	0.000	0.000	0.000	0.000
80	A	108	TYR	0	-0.083	-0.027	15.329	0.034	0.034	0.000	0.000	0.000	0.000
81	A	109	GLY	0	-0.064	-0.008	12.925	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	110	ALA	0	-0.008	0.009	11.187	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	111	HIS	0	-0.029	-0.040	6.035	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	112	ILE	0	0.018	0.007	4.813	0.334	0.334	0.000	0.000	0.000	0.000
85	A	113	ALA	0	-0.001	0.000	3.042	-2.737	-2.456	0.123	-0.374	-0.029	-0.003
86	A	114	VAL	0	-0.052	0.003	3.562	0.631	0.855	0.007	-0.030	-0.202	0.000
87	A	115	GLU	-1	-0.974	-0.998	5.224	0.583	0.583	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.040	0.022	7.841	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	117	SER	0	-0.049	-0.079	11.602	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	118	HIS	0	-0.028	-0.024	14.110	0.015	0.015	0.000	0.000	0.000	0.000
91	A	119	HIS	0	0.004	-0.007	17.480	0.000	0.000	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.686	-0.842	18.728	0.060	0.060	0.000	0.000	0.000	0.000
93	A	121	ILE	0	-0.006	0.002	18.078	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	122	PRO	0	-0.068	-0.026	21.783	0.005	0.005	0.000	0.000	0.000	0.000
95	A	123	TYR	0	0.114	0.030	25.502	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	124	PRO	0	-0.077	-0.043	27.113	0.001	0.001	0.000	0.000	0.000	0.000
97	A	125	TYR	0	-0.010	-0.014	24.697	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.052	0.041	23.095	0.001	0.001	0.000	0.000	0.000	0.000
99	A	127	ILE	0	-0.097	-0.029	25.348	0.005	0.005	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.925	-0.964	25.469	0.025	0.025	0.000	0.000	0.000	0.000
101	A	129	GLY	0	-0.012	0.002	28.416	0.002	0.002	0.000	0.000	0.000	0.000
102	A	130	SER	0	-0.070	-0.037	32.003	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	131	ALA	0	0.059	0.016	33.480	0.003	0.003	0.000	0.000	0.000	0.000
104	A	132	LEU	0	-0.032	-0.003	35.278	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	133	THR	0	-0.012	-0.007	37.305	0.001	0.001	0.000	0.000	0.000	0.000
106	A	134	LEU	0	0.039	0.020	36.371	0.001	0.001	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.841	-0.926	40.655	0.020	0.020	0.000	0.000	0.000	0.000
108	A	136	ARG	1	0.950	0.942	41.706	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.008	0.002	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	138	MET	0	0.050	0.042	38.744	0.001	0.001	0.000	0.000	0.000	0.000
111	A	139	SER	0	-0.021	-0.012	37.310	0.001	0.001	0.000	0.000	0.000	0.000
112	A	140	ALA	0	-0.009	-0.010	36.946	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	GLY	0	0.011	0.013	36.928	0.000	0.000	0.000	0.000	0.000	0.000
114	A	142	LEU	0	0.036	0.012	32.396	0.002	0.002	0.000	0.000	0.000	0.000
115	A	143	THR	0	-0.008	-0.002	32.325	0.000	0.000	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.820	0.921	33.171	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	145	HIS	0	-0.022	-0.017	32.002	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	146	PHE	0	0.015	0.018	27.505	0.004	0.004	0.000	0.000	0.000	0.000
119	A	147	PRO	0	-0.011	0.020	24.413	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	148	THR	0	0.013	-0.001	27.225	0.000	0.000	0.000	0.000	0.000	0.000
121	A	149	THR	0	-0.029	-0.031	27.947	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.862	-0.938	27.999	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.069	-0.031	28.870	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	152	ALA	0	-0.013	0.001	30.479	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	153	GLN	0	0.015	0.036	25.866	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	154	NME	0	-0.013	-0.014	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	172	ACE	0	0.034	0.007	20.002	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	173	HIS	0	-0.057	-0.035	21.043	0.015	0.015	0.000	0.000	0.000	0.000
129	A	174	PHE	0	-0.061	-0.026	20.985	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	175	ASP	-1	-0.790	-0.895	19.639	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	176	ALA	0	0.073	0.031	17.542	0.010	0.010	0.000	0.000	0.000	0.000
132	A	177	ARG	1	0.930	0.963	19.535	0.041	0.041	0.000	0.000	0.000	0.000
133	A	178	ARG	1	0.820	0.906	22.974	0.057	0.057	0.000	0.000	0.000	0.000
134	A	179	VAL	0	0.015	-0.011	20.794	0.003	0.003	0.000	0.000	0.000	0.000
135	A	180	ASP	-1	-0.711	-0.786	21.805	0.002	0.002	0.000	0.000	0.000	0.000
136	A	181	PHE	0	-0.080	-0.030	24.220	0.005	0.005	0.000	0.000	0.000	0.000
137	A	182	SER	0	-0.028	-0.044	27.030	0.002	0.002	0.000	0.000	0.000	0.000
138	A	183	LEU	0	0.014	0.027	22.635	0.002	0.002	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.014	0.004	27.254	0.004	0.004	0.000	0.000	0.000	0.000
140	A	185	ARG	1	0.897	0.940	29.499	0.016	0.016	0.000	0.000	0.000	0.000
141	A	186	LEU	0	0.047	0.025	28.786	0.001	0.001	0.000	0.000	0.000	0.000
142	A	187	ARG	1	1.010	1.056	29.565	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	188	HIS	0	-0.039	-0.012	32.786	0.002	0.002	0.000	0.000	0.000	0.000
144	A	189	TYR	0	-0.047	-0.054	34.917	0.000	0.000	0.000	0.000	0.000	0.000
145	A	190	THR	0	0.015	-0.028	34.297	0.001	0.001	0.000	0.000	0.000	0.000
146	A	191	GLY	0	0.008	-0.003	36.538	0.000	0.000	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.043	0.006	34.158	0.000	0.000	0.000	0.000	0.000	0.000
148	A	193	PRO	0	-0.019	-0.027	30.329	0.000	0.000	0.000	0.000	0.000	0.000
149	A	194	VAL	0	0.036	0.001	25.700	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.892	-0.955	24.979	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	196	HIS	0	0.011	0.010	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	197	PHE	0	-0.018	0.003	28.901	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	198	GLN	0	0.026	0.028	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	199	PRO	0	0.029	0.021	28.086	0.001	0.001	0.000	0.000	0.000	0.000
155	A	200	PHE	0	0.076	0.043	30.023	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	201	VAL	0	0.015	-0.004	32.901	0.004	0.004	0.000	0.000	0.000	0.000
157	A	202	LEU	0	-0.022	-0.017	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	PHE	0	-0.005	-0.006	35.505	0.002	0.002	0.000	0.000	0.000	0.000
159	A	204	THR	0	0.006	0.002	40.918	0.001	0.001	0.000	0.000	0.000	0.000
160	A	205	ASN	0	0.031	0.004	44.417	0.001	0.001	0.000	0.000	0.000	0.000
161	A	206	TYR	0	-0.023	-0.047	47.164	0.001	0.001	0.000	0.000	0.000	0.000
162	A	207	THR	0	0.056	0.020	48.115	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	208	ARG	1	0.930	0.988	49.199	0.013	0.013	0.000	0.000	0.000	0.000
164	A	209	TYR	0	0.019	-0.072	46.822	0.001	0.001	0.000	0.000	0.000	0.000
165	A	210	VAL	0	-0.002	0.015	43.940	0.000	0.000	0.000	0.000	0.000	0.000
166	A	211	ASP	-1	-0.895	-0.944	46.186	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	212	GLU	-1	-0.888	-0.934	48.530	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	213	PHE	0	0.024	0.009	39.348	0.000	0.000	0.000	0.000	0.000	0.000
169	A	214	VAL	0	0.057	0.024	43.551	0.000	0.000	0.000	0.000	0.000	0.000
170	A	215	ARG	1	0.939	0.977	45.205	0.011	0.011	0.000	0.000	0.000	0.000
171	A	216	TRP	0	-0.023	-0.014	41.608	0.000	0.000	0.000	0.000	0.000	0.000
172	A	217	GLY	0	0.049	0.015	43.071	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	CYS	0	-0.033	-0.011	42.962	0.001	0.001	0.000	0.000	0.000	0.000
174	A	219	SER	0	-0.014	-0.022	45.182	0.001	0.001	0.000	0.000	0.000	0.000
175	A	220	GLN	0	-0.028	-0.013	42.578	0.001	0.001	0.000	0.000	0.000	0.000
176	A	221	ILE	0	-0.055	-0.002	40.064	0.000	0.000	0.000	0.000	0.000	0.000
177	A	222	LEU	0	-0.073	-0.026	42.494	0.001	0.001	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.893	-0.946	45.501	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	224	PRO	0	-0.052	-0.020	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	225	ASP	-1	-0.952	-0.969	42.144	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	226	SER	0	-0.034	-0.007	41.081	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	227	PRO	0	-0.029	-0.023	36.399	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	TYR	0	-0.058	-0.043	36.504	0.000	0.000	0.000	0.000	0.000	0.000
184	A	229	ILE	0	0.023	0.016	32.822	0.002	0.002	0.000	0.000	0.000	0.000
185	A	230	ALA	0	0.007	-0.006	35.585	0.003	0.003	0.000	0.000	0.000	0.000
186	A	231	LEU	0	-0.018	-0.007	37.298	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	232	SER	0	-0.050	-0.001	34.143	0.002	0.002	0.000	0.000	0.000	0.000
188	A	233	CYS	0	0.041	0.017	36.842	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	234	ALA	0	-0.004	-0.002	38.619	0.002	0.002	0.000	0.000	0.000	0.000
190	A	235	GLY	0	-0.033	-0.010	39.709	0.001	0.001	0.000	0.000	0.000	0.000
191	A	236	GLY	0	-0.061	-0.037	37.046	0.002	0.002	0.000	0.000	0.000	0.000
192	A	237	ILE	0	-0.026	-0.004	37.821	0.002	0.002	0.000	0.000	0.000	0.000
193	A	238	TRP	0	-0.001	-0.014	33.072	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	239	ILE	0	0.005	0.020	38.390	0.001	0.001	0.000	0.000	0.000	0.000
195	A	240	THR	0	0.002	-0.016	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.048	0.021	41.350	0.000	0.000	0.000	0.000	0.000	0.000
197	A	242	GLU	-1	-0.961	-0.977	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	243	THR	0	-0.058	-0.037	43.416	0.001	0.001	0.000	0.000	0.000	0.000
199	A	244	GLU	-1	-0.934	-0.966	45.596	0.005	0.005	0.000	0.000	0.000	0.000
200	A	245	ALA	0	-0.039	-0.030	44.748	0.000	0.000	0.000	0.000	0.000	0.000
201	A	246	PRO	0	-0.041	-0.033	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	247	GLU	-1	-0.863	-0.933	48.198	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	248	GLU	-1	-0.972	-0.993	47.887	0.001	0.001	0.000	0.000	0.000	0.000
204	A	249	ALA	0	0.043	0.027	44.297	0.000	0.000	0.000	0.000	0.000	0.000
205	A	250	ILE	0	-0.088	-0.029	44.755	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	251	SER	0	0.090	0.053	45.592	0.001	0.001	0.000	0.000	0.000	0.000
207	A	252	ASP	-1	-0.869	-0.939	47.539	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.121	-0.092	46.391	0.001	0.001	0.000	0.000	0.000	0.000
209	A	254	ALA	0	-0.004	0.004	43.427	0.000	0.000	0.000	0.000	0.000	0.000
210	A	255	TRP	0	0.060	0.020	44.243	0.000	0.000	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.905	0.965	46.529	0.000	0.000	0.000	0.000	0.000	0.000
212	A	257	LYS	1	0.846	0.926	39.204	0.000	0.000	0.000	0.000	0.000	0.000
213	A	258	HIS	0	0.036	0.037	39.237	0.002	0.002	0.000	0.000	0.000	0.000
214	A	259	GLN	0	-0.032	-0.023	41.164	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	260	MET	0	-0.053	-0.008	38.741	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	261	PRO	0	-0.029	0.020	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	262	ALA	0	0.016	0.000	36.435	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	263	TRP	0	0.023	-0.007	38.310	0.002	0.002	0.000	0.000	0.000	0.000
219	A	264	HIS	0	-0.009	-0.013	33.679	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	265	LEU	0	-0.004	0.025	36.176	0.003	0.003	0.000	0.000	0.000	0.000
221	A	266	VAL	0	0.005	-0.008	31.590	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	267	THR	0	0.045	0.013	31.797	0.001	0.001	0.000	0.000	0.000	0.000
223	A	268	ALA	0	-0.002	-0.005	30.980	0.000	0.000	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.866	-0.925	28.058	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	270	GLY	0	0.011	0.018	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	271	GLN	0	-0.086	-0.051	27.455	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	272	GLY	0	0.073	0.027	31.080	0.001	0.001	0.000	0.000	0.000	0.000
228	A	273	ILE	0	-0.050	-0.028	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	274	THR	0	-0.054	0.008	33.036	0.003	0.003	0.000	0.000	0.000	0.000
230	A	275	LEU	0	0.023	0.014	35.902	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	276	VAL	0	0.027	-0.010	36.104	0.002	0.002	0.000	0.000	0.000	0.000
232	A	277	ASN	0	-0.011	0.000	39.301	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	278	ILE	0	-0.019	-0.029	39.413	0.001	0.001	0.000	0.000	0.000	0.000
234	A	279	GLY	0	-0.006	0.012	42.003	0.001	0.001	0.000	0.000	0.000	0.000
235	A	280	VAL	0	-0.022	-0.034	45.587	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	281	GLY	0	-0.031	-0.010	47.020	0.001	0.001	0.000	0.000	0.000	0.000
237	A	282	PRO	0	0.045	0.029	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	283	SER	0	-0.014	-0.012	42.330	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	284	ASN	0	0.027	0.004	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	285	ALA	0	0.087	0.052	39.882	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	286	LYS	1	0.871	0.915	35.790	0.031	0.031	0.000	0.000	0.000	0.000
242	A	287	THR	0	-0.060	-0.037	36.315	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	288	ILE	0	0.029	0.009	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	289	CYS	0	-0.019	0.004	33.683	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	290	ASP	-1	-0.834	-0.900	31.862	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	291	HIS	0	0.007	0.013	29.686	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	292	LEU	0	0.058	0.022	28.739	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	293	ALA	0	0.020	0.025	28.403	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	294	VAL	0	-0.038	-0.024	23.992	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	295	LEU	0	-0.025	-0.013	23.518	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	296	ARG	1	0.840	0.926	21.691	0.111	0.111	0.000	0.000	0.000	0.000
252	A	297	PRO	0	0.019	0.018	25.778	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	298	ASP	-1	-0.836	-0.908	28.005	-0.082	-0.082	0.000	0.000	0.000	0.000
254	A	299	VAL	0	-0.079	-0.055	30.107	0.000	0.000	0.000	0.000	0.000	0.000
255	A	300	TRP	0	-0.019	0.012	31.752	0.003	0.003	0.000	0.000	0.000	0.000
256	A	301	LEU	0	-0.018	-0.013	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	302	MET	0	-0.036	-0.010	39.675	0.002	0.002	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.011	0.011	42.482	0.000	0.000	0.000	0.000	0.000	0.000
259	A	304	GLY	0	0.053	0.009	45.218	0.001	0.001	0.000	0.000	0.000	0.000
260	A	305	HIS	0	-0.095	-0.021	47.970	0.000	0.000	0.000	0.000	0.000	0.000
261	A	306	CYS	0	-0.035	-0.020	51.085	0.000	0.000	0.000	0.000	0.000	0.000
262	A	307	GLY	0	0.042	0.032	53.252	0.001	0.001	0.000	0.000	0.000	0.000
263	A	308	GLY	0	0.016	-0.009	56.219	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	309	LEU	0	0.000	-0.015	56.270	0.001	0.001	0.000	0.000	0.000	0.000
265	A	310	ARG	1	0.775	0.882	57.445	0.022	0.022	0.000	0.000	0.000	0.000
266	A	311	GLU	-1	-0.892	-0.945	61.517	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	312	SER	0	-0.017	-0.029	61.973	0.000	0.000	0.000	0.000	0.000	0.000
268	A	313	GLN	0	-0.052	0.008	56.593	0.000	0.000	0.000	0.000	0.000	0.000
269	A	314	ALA	0	0.069	0.038	60.787	0.001	0.001	0.000	0.000	0.000	0.000
270	A	315	ILE	0	-0.048	-0.012	59.813	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	316	GLY	0	0.008	-0.005	57.314	0.000	0.000	0.000	0.000	0.000	0.000
272	A	317	ASP	-1	-0.851	-0.918	56.604	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	318	TYR	0	-0.058	-0.060	51.553	0.000	0.000	0.000	0.000	0.000	0.000
274	A	319	VAL	0	-0.053	-0.041	50.684	0.000	0.000	0.000	0.000	0.000	0.000
275	A	320	LEU	0	0.007	0.011	45.701	0.000	0.000	0.000	0.000	0.000	0.000
276	A	321	ALA	0	0.031	0.012	45.978	0.000	0.000	0.000	0.000	0.000	0.000
277	A	322	HIS	0	-0.028	-0.006	45.848	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	323	ALA	0	0.007	-0.015	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	324	TYR	0	0.025	-0.003	42.698	0.001	0.001	0.000	0.000	0.000	0.000
280	A	325	LEU	0	-0.049	-0.003	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	326	ARG	1	0.863	0.906	41.551	0.039	0.039	0.000	0.000	0.000	0.000
282	A	327	ASP	-1	-0.809	-0.869	47.172	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	328	ASP	-1	-0.784	-0.907	44.010	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	329	HIS	1	0.851	0.935	46.359	0.024	0.024	0.000	0.000	0.000	0.000
285	A	330	VAL	0	-0.034	-0.029	41.285	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	331	LEU	0	-0.023	-0.019	37.455	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	332	ASP	-1	-0.827	-0.931	40.413	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	333	ALA	0	-0.057	-0.027	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.062	-0.027	35.632	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	335	LEU	0	-0.009	-0.009	36.581	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	336	PRO	0	0.053	0.057	39.071	0.002	0.002	0.000	0.000	0.000	0.000
292	A	337	PRO	0	-0.004	-0.007	42.626	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	338	ASP	-1	-0.931	-0.961	44.298	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	339	ILE	0	-0.043	-0.007	38.639	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	340	PRO	0	-0.038	-0.025	41.548	0.001	0.001	0.000	0.000	0.000	0.000
296	A	341	ILE	0	0.011	0.011	39.206	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	342	PRO	0	-0.034	-0.004	38.923	0.003	0.003	0.000	0.000	0.000	0.000
298	A	343	SER	0	0.039	0.035	40.465	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	344	ILE	0	0.036	0.020	36.211	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	345	ALA	0	0.029	0.005	39.231	0.003	0.003	0.000	0.000	0.000	0.000
301	A	346	GLU	-1	-0.840	-0.926	35.961	-0.057	-0.057	0.000	0.000	0.000	0.000
302	A	347	VAL	0	0.045	0.026	37.483	0.003	0.003	0.000	0.000	0.000	0.000
303	A	348	GLN	0	-0.056	-0.034	40.008	0.003	0.003	0.000	0.000	0.000	0.000
304	A	349	ARG	1	0.927	0.971	40.017	0.051	0.051	0.000	0.000	0.000	0.000
305	A	350	ALA	0	0.067	0.049	40.666	0.002	0.002	0.000	0.000	0.000	0.000
306	A	351	LEU	0	0.017	0.000	42.496	0.003	0.003	0.000	0.000	0.000	0.000
307	A	352	TYR	0	-0.061	-0.025	44.982	0.003	0.003	0.000	0.000	0.000	0.000
308	A	353	ASP	-1	-0.886	-0.959	45.579	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	354	ALA	0	-0.012	0.008	45.224	0.002	0.002	0.000	0.000	0.000	0.000
310	A	355	THR	0	-0.020	-0.015	47.267	0.002	0.002	0.000	0.000	0.000	0.000
311	A	356	LYS	1	0.915	0.964	50.312	0.028	0.028	0.000	0.000	0.000	0.000
312	A	357	ALA	0	-0.084	-0.039	49.119	0.001	0.001	0.000	0.000	0.000	0.000
313	A	358	VAL	0	-0.060	-0.036	48.938	0.001	0.001	0.000	0.000	0.000	0.000
314	A	359	SER	0	0.008	0.035	51.875	0.001	0.001	0.000	0.000	0.000	0.000
315	A	360	GLY	0	0.017	0.010	54.862	0.001	0.001	0.000	0.000	0.000	0.000
316	A	361	MET	0	-0.070	-0.043	56.738	0.000	0.000	0.000	0.000	0.000	0.000
317	A	362	PRO	0	-0.003	0.020	56.542	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	363	GLY	0	0.014	-0.018	55.879	0.000	0.000	0.000	0.000	0.000	0.000
319	A	364	GLU	-1	-0.917	-0.973	55.673	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.845	-0.939	57.072	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	366	VAL	0	-0.032	-0.015	53.464	0.001	0.001	0.000	0.000	0.000	0.000
322	A	367	LYS	1	0.875	0.938	55.452	0.025	0.025	0.000	0.000	0.000	0.000
323	A	368	GLN	0	-0.078	-0.018	57.724	0.001	0.001	0.000	0.000	0.000	0.000
324	A	369	ARG	1	0.857	0.915	56.587	0.019	0.019	0.000	0.000	0.000	0.000
325	A	370	LEU	0	0.025	0.026	50.997	0.000	0.000	0.000	0.000	0.000	0.000
326	A	371	ARG	1	0.902	0.956	54.538	0.022	0.022	0.000	0.000	0.000	0.000
327	A	372	THR	0	0.030	0.015	49.930	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	373	GLY	0	-0.052	-0.043	51.043	0.001	0.001	0.000	0.000	0.000	0.000
329	A	374	THR	0	-0.036	-0.011	49.829	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	375	VAL	0	0.039	0.021	48.446	0.002	0.002	0.000	0.000	0.000	0.000
331	A	376	VAL	0	-0.009	-0.003	49.455	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	377	THR	0	0.013	0.024	45.886	0.000	0.000	0.000	0.000	0.000	0.000
333	A	378	THR	0	-0.008	-0.011	48.983	0.000	0.000	0.000	0.000	0.000	0.000
334	A	379	ASP	-1	-0.825	-0.920	48.230	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	380	ASP	-1	-0.930	-0.960	49.920	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	381	ARG	1	0.972	0.955	53.078	0.014	0.014	0.000	0.000	0.000	0.000
337	A	382	ASN	0	-0.033	0.008	54.894	0.000	0.000	0.000	0.000	0.000	0.000
338	A	383	TRP	0	0.088	0.037	56.285	0.000	0.000	0.000	0.000	0.000	0.000
339	A	384	GLU	-1	-0.880	-0.943	58.424	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	385	LEU	0	-0.068	-0.033	61.625	0.000	0.000	0.000	0.000	0.000	0.000
341	A	386	ARG	1	0.906	0.943	58.790	0.016	0.016	0.000	0.000	0.000	0.000
342	A	387	TYR	0	0.067	0.037	61.852	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	SER	0	0.011	-0.015	62.783	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	389	ALA	0	-0.057	-0.017	61.009	0.000	0.000	0.000	0.000	0.000	0.000
345	A	390	SER	0	0.013	-0.001	58.263	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	391	ALA	0	0.027	0.032	59.314	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	392	LEU	0	0.005	0.004	60.461	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	393	ARG	1	0.869	0.900	51.378	0.024	0.024	0.000	0.000	0.000	0.000
349	A	394	PHE	0	0.040	0.020	55.726	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	395	ASN	0	-0.004	-0.006	57.781	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	396	LEU	0	-0.049	-0.022	56.906	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	397	SER	0	-0.015	0.007	53.025	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	398	ARG	1	0.925	0.953	54.423	0.024	0.024	0.000	0.000	0.000	0.000
354	A	399	ALA	0	0.059	0.057	54.411	0.000	0.000	0.000	0.000	0.000	0.000
355	A	400	VAL	0	-0.040	-0.035	53.662	0.001	0.001	0.000	0.000	0.000	0.000
356	A	401	ALA	0	-0.017	-0.010	52.803	0.001	0.001	0.000	0.000	0.000	0.000
357	A	402	ILE	0	-0.008	0.010	52.696	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	403	ASP	-1	-0.694	-0.867	47.605	-0.025	-0.025	0.000	0.000	0.000	0.000
359	A	404	MET	0	-0.041	-0.007	48.758	0.000	0.000	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.803	-0.896	43.564	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	406	SER	0	-0.011	-0.023	43.196	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	407	ALA	0	-0.018	-0.007	42.523	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	408	THR	0	-0.042	-0.025	39.974	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	409	ILE	0	0.016	0.006	38.064	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	410	ALA	0	0.008	0.017	37.615	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	411	ALA	0	0.022	0.002	37.642	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	412	GLN	0	-0.037	-0.020	34.604	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	413	GLY	0	0.023	0.019	33.460	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	414	TYR	0	-0.009	-0.003	32.932	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	415	ARG	1	0.862	0.930	32.533	0.046	0.046	0.000	0.000	0.000	0.000
371	A	416	PHE	0	-0.091	-0.061	28.735	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	417	ARG	1	0.874	0.954	27.238	0.090	0.090	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.035	0.017	29.039	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	419	PRO	0	0.015	0.014	30.762	0.005	0.005	0.000	0.000	0.000	0.000
375	A	420	TYR	0	-0.013	-0.035	33.937	0.002	0.002	0.000	0.000	0.000	0.000
376	A	421	GLY	0	0.054	0.012	37.224	0.000	0.000	0.000	0.000	0.000	0.000
377	A	422	THR	0	-0.070	-0.017	40.871	0.001	0.001	0.000	0.000	0.000	0.000
378	A	423	LEU	0	0.058	0.038	44.004	0.000	0.000	0.000	0.000	0.000	0.000
379	A	424	LEU	0	-0.038	-0.011	46.887	0.001	0.001	0.000	0.000	0.000	0.000
380	A	425	CYS	0	0.013	0.016	49.639	0.001	0.001	0.000	0.000	0.000	0.000
381	A	426	VAL	0	-0.010	-0.011	52.838	0.001	0.001	0.000	0.000	0.000	0.000
382	A	427	SER	0	-0.010	-0.009	55.364	0.001	0.001	0.000	0.000	0.000	0.000
383	A	428	ASP	-1	-0.784	-0.941	57.413	-0.014	-0.014	0.000	0.000	0.000	0.000
384	A	429	LYS	1	0.815	0.927	59.554	0.015	0.015	0.000	0.000	0.000	0.000
385	A	430	PRO	0	0.041	0.030	59.357	0.000	0.000	0.000	0.000	0.000	0.000
386	A	431	LEU	0	-0.065	-0.035	61.141	0.000	0.000	0.000	0.000	0.000	0.000
387	A	432	HIS	0	-0.027	-0.013	63.509	0.000	0.000	0.000	0.000	0.000	0.000
388	A	433	GLY	0	0.010	0.024	66.868	0.000	0.000	0.000	0.000	0.000	0.000
389	A	434	GLU	-1	-0.904	-0.979	65.089	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	435	ILE	0	-0.046	-0.012	63.804	0.000	0.000	0.000	0.000	0.000	0.000
391	A	436	LYS	1	0.842	0.922	62.406	0.013	0.013	0.000	0.000	0.000	0.000
392	A	437	LEU	0	0.051	0.039	56.545	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	438	PRO	0	-0.009	-0.017	54.450	0.001	0.001	0.000	0.000	0.000	0.000
394	A	439	GLY	0	0.066	0.055	56.877	0.000	0.000	0.000	0.000	0.000	0.000
395	A	440	GLN	0	-0.074	-0.042	58.568	0.000	0.000	0.000	0.000	0.000	0.000
396	A	441	ALA	0	-0.007	0.006	61.507	0.000	0.000	0.000	0.000	0.000	0.000
397	A	442	ASN	0	0.079	0.041	60.629	0.001	0.001	0.000	0.000	0.000	0.000
398	A	443	ARG	1	0.951	0.966	60.894	0.011	0.011	0.000	0.000	0.000	0.000
399	A	444	PHE	0	-0.040	-0.024	61.538	0.000	0.000	0.000	0.000	0.000	0.000
400	A	445	TYR	0	0.080	0.035	52.141	0.000	0.000	0.000	0.000	0.000	0.000
401	A	446	GLU	-1	-0.797	-0.907	56.572	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	447	GLY	0	-0.096	-0.042	56.855	0.000	0.000	0.000	0.000	0.000	0.000
403	A	448	ALA	0	-0.018	-0.017	55.944	0.000	0.000	0.000	0.000	0.000	0.000
404	A	449	ILE	0	-0.036	0.006	51.199	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	450	SER	0	0.012	-0.017	51.069	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	451	GLU	-1	-0.820	-0.879	50.485	-0.020	-0.020	0.000	0.000	0.000	0.000
407	A	452	HIS	0	-0.012	0.043	48.597	0.000	0.000	0.000	0.000	0.000	0.000
408	A	453	LEU	0	0.009	-0.005	44.631	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	454	GLN	0	0.015	0.005	45.859	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	455	ILE	0	-0.061	-0.014	46.035	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	456	GLY	0	0.014	0.005	43.887	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	457	ILE	0	0.030	0.010	41.446	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	458	ARG	1	0.946	0.968	41.667	0.024	0.024	0.000	0.000	0.000	0.000
414	A	459	ALA	0	-0.013	-0.004	41.781	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	460	ILE	0	0.015	0.007	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	461	ASP	-1	-0.896	-0.949	37.459	-0.033	-0.033	0.000	0.000	0.000	0.000
417	A	462	LEU	0	-0.102	-0.062	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	463	LEU	0	-0.018	-0.027	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	464	ARG	1	0.879	0.956	33.084	0.035	0.035	0.000	0.000	0.000	0.000
420	A	465	ALA	0	-0.075	-0.037	33.966	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	466	GLU	-1	-1.038	-1.005	34.736	-0.058	-0.058	0.000	0.000	0.000	0.000
422	A	467	NME	0	0.001	0.013	30.641	-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:7:ACE )