FMO DATABASE

FMODB ID: 8288Y

Calculation Name: 3K8P-D-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K8P

Chain ID: D

ChEMBL ID:

UniProt ID: Q12745

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	605
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-10965752.081526
FMO2-HF: Nuclear repulsion	10720005.244661
FMO2-HF: Total energy	-245746.836864
FMO2-MP2: Total energy	-246465.855552

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(D:29:ACE )

Summations of interaction energy for fragment #1(D:29: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.
0.654	1.561	-0.009	-0.399	-0.5	0

Interaction energy analysis for fragmet #1(D:29: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].
3	D	31	SER	0	-0.073	-0.027	3.798	1.109	1.954	-0.009	-0.383	-0.454
4	D	32	GLN	0	0.090	0.044	5.445	-0.721	-0.721	0.000	0.000	0.000
5	D	33	SER	0	0.048	0.025	7.913	0.087	0.087	0.000	0.000	0.000
6	D	34	LYS	1	0.906	0.938	5.215	1.328	1.390	0.000	-0.016	-0.046
7	D	35	TYR	0	0.009	0.015	5.723	0.110	0.110	0.000	0.000	0.000
8	D	36	LEU	0	0.053	0.019	7.058	0.255	0.255	0.000	0.000	0.000
9	D	37	GLU	-1	-0.795	-0.915	9.813	-0.704	-0.704	0.000	0.000	0.000
10	D	38	ILE	0	-0.045	-0.021	6.318	0.134	0.134	0.000	0.000	0.000
11	D	39	LEU	0	-0.012	0.003	10.466	0.106	0.106	0.000	0.000	0.000
12	D	40	CYS	0	-0.069	-0.005	12.385	0.059	0.059	0.000	0.000	0.000
13	D	41	VAL	0	-0.020	-0.002	14.131	0.041	0.041	0.000	0.000	0.000
14	D	42	LEU	0	-0.036	-0.033	11.440	0.033	0.033	0.000	0.000	0.000
15	D	43	TRP	0	-0.070	-0.026	14.744	0.031	0.031	0.000	0.000	0.000
16	D	44	PRO	0	0.058	0.016	16.820	-0.011	-0.011	0.000	0.000	0.000
17	D	45	GLU	-1	-0.900	-0.954	20.445	-0.075	-0.075	0.000	0.000	0.000
18	D	46	LEU	0	-0.028	-0.023	22.623	0.001	0.001	0.000	0.000	0.000
19	D	47	ASP	-1	-0.884	-0.911	21.250	-0.014	-0.014	0.000	0.000	0.000
20	D	48	ASP	-1	-0.877	-0.928	23.864	-0.041	-0.041	0.000	0.000	0.000
21	D	49	PRO	0	0.033	0.008	23.111	-0.002	-0.002	0.000	0.000	0.000
22	D	50	LYS	1	0.954	0.965	22.421	0.023	0.023	0.000	0.000	0.000
23	D	51	ASN	0	-0.066	-0.020	20.752	0.004	0.004	0.000	0.000	0.000
24	D	52	LEU	0	-0.008	-0.022	16.706	-0.001	-0.001	0.000	0.000	0.000
25	D	53	LEU	0	-0.063	-0.011	18.530	-0.017	-0.017	0.000	0.000	0.000
26	D	54	PHE	0	0.029	0.011	13.068	-0.005	-0.005	0.000	0.000	0.000
27	D	55	LEU	0	-0.031	-0.026	12.673	-0.013	-0.013	0.000	0.000	0.000
28	D	56	ARG	1	0.859	0.972	16.093	0.056	0.056	0.000	0.000	0.000
29	D	57	GLU	-1	-0.867	-0.935	18.955	-0.042	-0.042	0.000	0.000	0.000
30	D	58	LEU	0	-0.082	-0.032	11.562	0.003	0.003	0.000	0.000	0.000
31	D	59	GLU	-1	-0.933	-0.977	15.454	-0.269	-0.269	0.000	0.000	0.000
32	D	60	GLU	-1	-0.907	-0.978	17.647	-0.068	-0.068	0.000	0.000	0.000
33	D	61	GLU	-1	-0.946	-0.984	19.716	-0.050	-0.050	0.000	0.000	0.000
34	D	62	VAL	0	-0.063	-0.008	16.913	0.007	0.007	0.000	0.000	0.000
35	D	63	NME	0	-0.024	0.001	16.494	0.005	0.005	0.000	0.000	0.000
36	D	100	ACE	0	0.005	-0.009	15.744	0.001	0.001	0.000	0.000	0.000
37	D	101	TYR	0	-0.002	-0.017	12.835	0.002	0.002	0.000	0.000	0.000
38	D	102	HIS	0	0.026	0.006	7.046	0.048	0.048	0.000	0.000	0.000
39	D	103	GLU	-1	-0.926	-0.948	10.412	-0.206	-0.206	0.000	0.000	0.000
40	D	104	LEU	0	-0.005	0.001	10.824	-0.009	-0.009	0.000	0.000	0.000
41	D	105	GLN	0	0.016	-0.018	8.999	-0.078	-0.078	0.000	0.000	0.000
42	D	106	GLU	-1	-0.854	-0.929	11.010	-0.209	-0.209	0.000	0.000	0.000
43	D	107	PHE	0	-0.041	-0.009	14.440	0.010	0.010	0.000	0.000	0.000
44	D	108	ILE	0	0.004	0.018	9.715	0.009	0.009	0.000	0.000	0.000
45	D	109	SER	0	0.022	0.007	13.755	0.014	0.014	0.000	0.000	0.000
46	D	110	LYS	1	0.957	0.989	15.126	0.152	0.152	0.000	0.000	0.000
47	D	111	LYS	1	0.874	0.940	17.093	0.134	0.134	0.000	0.000	0.000
48	D	112	LEU	0	0.026	0.013	13.719	0.013	0.013	0.000	0.000	0.000
49	D	113	ASN	0	-0.020	-0.005	17.693	0.008	0.008	0.000	0.000	0.000
50	D	114	ASN	0	-0.102	-0.070	16.609	-0.005	-0.005	0.000	0.000	0.000
51	D	115	LYS	1	0.874	0.954	17.289	0.183	0.183	0.000	0.000	0.000
52	D	116	THR	0	-0.042	0.004	13.142	-0.031	-0.031	0.000	0.000	0.000
53	D	117	LEU	0	0.009	0.017	12.775	0.054	0.054	0.000	0.000	0.000
54	D	118	GLU	-1	-0.919	-0.976	13.035	-0.441	-0.441	0.000	0.000	0.000
55	D	119	ASN	0	0.012	0.019	14.447	0.009	0.009	0.000	0.000	0.000
56	D	120	PHE	0	0.074	0.039	15.826	0.015	0.015	0.000	0.000	0.000
57	D	121	GLU	-1	-0.743	-0.834	17.505	-0.134	-0.134	0.000	0.000	0.000
58	D	122	GLU	-1	-0.935	-0.980	17.396	-0.270	-0.270	0.000	0.000	0.000
59	D	123	TRP	0	0.008	-0.042	14.410	0.019	0.019	0.000	0.000	0.000
60	D	124	LEU	0	-0.006	-0.002	17.411	0.021	0.021	0.000	0.000	0.000
61	D	125	ARG	1	0.955	0.979	20.730	0.155	0.155	0.000	0.000	0.000
62	D	126	GLU	-1	-0.887	-0.956	18.351	-0.186	-0.186	0.000	0.000	0.000
63	D	127	ARG	1	0.824	0.886	18.073	0.132	0.132	0.000	0.000	0.000
64	D	128	ILE	0	-0.018	-0.005	20.275	0.019	0.019	0.000	0.000	0.000
65	D	129	LEU	0	-0.039	-0.021	23.187	0.013	0.013	0.000	0.000	0.000
66	D	130	ILE	0	0.000	-0.005	18.180	0.010	0.010	0.000	0.000	0.000
67	D	131	CYS	0	-0.018	0.004	21.860	0.013	0.013	0.000	0.000	0.000
68	D	132	ASN	0	0.012	0.022	24.287	0.010	0.010	0.000	0.000	0.000
69	D	133	GLU	-1	-0.928	-0.976	23.548	-0.096	-0.096	0.000	0.000	0.000
70	D	134	MET	0	-0.041	-0.021	24.900	0.008	0.008	0.000	0.000	0.000
71	D	135	ILE	0	-0.039	-0.006	27.505	0.007	0.007	0.000	0.000	0.000
72	D	136	PRO	0	0.001	0.002	29.948	-0.002	-0.002	0.000	0.000	0.000
73	D	137	GLU	-1	-0.910	-0.950	32.201	-0.042	-0.042	0.000	0.000	0.000
74	D	138	THR	0	-0.071	-0.041	31.370	0.003	0.003	0.000	0.000	0.000
75	D	139	PRO	0	0.034	0.016	30.494	-0.005	-0.005	0.000	0.000	0.000
76	D	140	LEU	0	0.010	-0.003	30.146	-0.006	-0.006	0.000	0.000	0.000
77	D	141	LEU	0	0.000	0.019	26.078	0.000	0.000	0.000	0.000	0.000
78	D	142	TYR	0	0.044	0.009	21.524	-0.001	-0.001	0.000	0.000	0.000
79	D	143	SER	0	0.029	-0.002	26.588	-0.004	-0.004	0.000	0.000	0.000
80	D	144	VAL	0	-0.006	0.000	25.888	0.000	0.000	0.000	0.000	0.000
81	D	145	LEU	0	-0.005	-0.012	20.424	0.000	0.000	0.000	0.000	0.000
82	D	146	TRP	0	0.035	0.021	24.579	-0.008	-0.008	0.000	0.000	0.000
83	D	147	GLU	-1	-0.961	-0.967	26.741	-0.048	-0.048	0.000	0.000	0.000
84	D	148	THR	0	-0.101	-0.050	28.178	0.002	0.002	0.000	0.000	0.000
85	D	149	ALA	0	-0.004	-0.001	25.529	0.000	0.000	0.000	0.000	0.000
86	D	150	LYS	1	0.909	0.949	25.085	0.056	0.056	0.000	0.000	0.000
87	D	151	SER	0	-0.026	-0.040	26.066	-0.008	-0.008	0.000	0.000	0.000
88	D	152	LYS	1	0.916	0.953	26.198	0.083	0.083	0.000	0.000	0.000
89	D	153	VAL	0	0.061	0.062	21.595	-0.008	-0.008	0.000	0.000	0.000
90	D	154	LEU	0	-0.017	0.008	22.477	-0.013	-0.013	0.000	0.000	0.000
91	D	155	SER	0	-0.089	-0.092	25.047	0.017	0.017	0.000	0.000	0.000
92	D	156	THR	0	0.001	-0.027	27.319	0.001	0.001	0.000	0.000	0.000
93	D	157	LYS	1	0.949	0.974	27.754	0.103	0.103	0.000	0.000	0.000
94	D	158	PHE	0	0.049	0.037	24.499	0.003	0.003	0.000	0.000	0.000
95	D	159	ILE	0	0.041	0.010	27.878	0.005	0.005	0.000	0.000	0.000
96	D	160	GLY	0	0.003	0.008	30.793	0.005	0.005	0.000	0.000	0.000
97	D	161	TRP	0	0.002	-0.009	26.506	0.002	0.002	0.000	0.000	0.000
98	D	162	VAL	0	-0.012	0.004	29.546	0.004	0.004	0.000	0.000	0.000
99	D	163	GLU	-1	-0.851	-0.950	32.124	-0.051	-0.051	0.000	0.000	0.000
100	D	164	GLY	0	-0.050	-0.021	34.631	0.004	0.004	0.000	0.000	0.000
101	D	165	VAL	0	-0.053	-0.032	32.227	0.002	0.002	0.000	0.000	0.000
102	D	166	LEU	0	-0.016	0.001	28.854	0.005	0.005	0.000	0.000	0.000
103	D	167	LYS	1	0.878	0.945	33.391	0.058	0.058	0.000	0.000	0.000
104	D	168	PRO	0	0.027	0.028	36.538	0.004	0.004	0.000	0.000	0.000
105	D	169	LEU	0	-0.027	0.002	33.324	0.002	0.002	0.000	0.000	0.000
106	D	170	ASP	-1	-0.887	-0.964	35.757	-0.042	-0.042	0.000	0.000	0.000
107	D	171	HIS	1	0.857	0.924	37.425	0.041	0.041	0.000	0.000	0.000
108	D	172	LEU	0	0.015	0.019	40.580	0.003	0.003	0.000	0.000	0.000
109	D	173	ASN	0	0.023	0.006	36.237	0.004	0.004	0.000	0.000	0.000
110	D	174	LYS	1	0.859	0.922	36.869	0.043	0.043	0.000	0.000	0.000
111	D	175	ARG	1	0.801	0.911	42.084	0.037	0.037	0.000	0.000	0.000
112	D	176	LEU	0	-0.067	-0.048	44.372	0.002	0.002	0.000	0.000	0.000
113	D	177	HIS	0	-0.044	-0.010	43.445	0.000	0.000	0.000	0.000	0.000
114	D	178	LEU	0	-0.027	-0.005	40.956	0.000	0.000	0.000	0.000	0.000
115	D	179	ILE	0	-0.033	-0.035	36.005	0.000	0.000	0.000	0.000	0.000
116	D	180	PHE	0	0.017	0.015	36.072	-0.002	-0.002	0.000	0.000	0.000
117	D	181	LYS	1	0.951	0.975	30.474	0.060	0.060	0.000	0.000	0.000
118	D	182	ILE	0	0.012	-0.012	28.681	0.000	0.000	0.000	0.000	0.000
119	D	183	ASN	0	-0.042	-0.026	26.390	-0.001	-0.001	0.000	0.000	0.000
120	D	184	GLU	-1	-0.908	-0.958	30.522	-0.058	-0.058	0.000	0.000	0.000
121	D	185	TRP	0	0.028	0.013	33.907	0.003	0.003	0.000	0.000	0.000
122	D	186	GLU	-1	-0.889	-0.947	30.052	-0.099	-0.099	0.000	0.000	0.000
123	D	187	LYS	1	0.864	0.925	29.681	0.098	0.098	0.000	0.000	0.000
124	D	188	MET	0	0.008	0.039	34.665	0.003	0.003	0.000	0.000	0.000
125	D	189	PRO	0	-0.039	-0.013	38.200	-0.001	-0.001	0.000	0.000	0.000
126	D	190	ASP	-1	-0.821	-0.930	41.051	-0.051	-0.051	0.000	0.000	0.000
127	D	191	SER	0	-0.049	-0.041	42.440	0.003	0.003	0.000	0.000	0.000
128	D	192	GLU	-1	-0.951	-1.006	42.457	-0.045	-0.045	0.000	0.000	0.000
129	D	193	LEU	0	0.023	0.011	39.341	0.001	0.001	0.000	0.000	0.000
130	D	194	PHE	0	0.010	-0.024	43.028	0.001	0.001	0.000	0.000	0.000
131	D	195	LYS	1	0.912	0.961	46.153	0.037	0.037	0.000	0.000	0.000
132	D	196	ILE	0	0.006	0.031	42.255	0.002	0.002	0.000	0.000	0.000
133	D	197	ILE	0	-0.068	-0.025	42.915	0.001	0.001	0.000	0.000	0.000
134	D	198	PHE	0	-0.097	-0.058	46.608	0.002	0.002	0.000	0.000	0.000
135	D	199	ASP	-1	-0.897	-0.942	50.372	-0.027	-0.027	0.000	0.000	0.000
136	D	200	NME	0	-0.061	-0.019	52.330	0.000	0.000	0.000	0.000	0.000
137	D	210	ACE	0	0.046	0.010	53.584	0.000	0.000	0.000	0.000	0.000
138	D	211	ALA	0	-0.050	-0.052	52.225	0.001	0.001	0.000	0.000	0.000
139	D	212	ASP	-1	-0.785	-0.870	47.615	-0.033	-0.033	0.000	0.000	0.000
140	D	213	VAL	0	0.013	0.008	47.112	-0.001	-0.001	0.000	0.000	0.000
141	D	214	ILE	0	-0.030	-0.018	46.710	-0.002	-0.002	0.000	0.000	0.000
142	D	215	GLU	-1	-0.978	-0.997	46.993	-0.033	-0.033	0.000	0.000	0.000
143	D	216	ASP	-1	-0.894	-0.966	42.563	-0.039	-0.039	0.000	0.000	0.000
144	D	217	GLU	-1	-0.726	-0.836	42.134	-0.041	-0.041	0.000	0.000	0.000
145	D	218	LEU	0	-0.031	-0.009	42.571	-0.003	-0.003	0.000	0.000	0.000
146	D	219	ALA	0	0.023	0.016	44.058	-0.002	-0.002	0.000	0.000	0.000
147	D	220	PRO	0	-0.013	0.018	39.880	-0.003	-0.003	0.000	0.000	0.000
148	D	221	THR	0	0.044	0.019	39.450	-0.005	-0.005	0.000	0.000	0.000
149	D	222	LEU	0	-0.083	-0.035	40.282	-0.003	-0.003	0.000	0.000	0.000
150	D	223	SER	0	0.005	-0.021	40.764	-0.002	-0.002	0.000	0.000	0.000
151	D	224	TYR	0	-0.020	0.011	31.724	-0.005	-0.005	0.000	0.000	0.000
152	D	225	GLY	0	-0.073	-0.040	37.252	-0.004	-0.004	0.000	0.000	0.000
153	D	226	LYS	1	0.922	0.959	37.798	0.068	0.068	0.000	0.000	0.000
154	D	227	LYS	1	0.948	0.981	38.295	0.065	0.065	0.000	0.000	0.000
155	D	228	TRP	0	0.070	0.031	43.476	0.003	0.003	0.000	0.000	0.000
156	D	229	GLU	-1	-0.875	-0.945	46.724	-0.041	-0.041	0.000	0.000	0.000
157	D	230	THR	0	-0.009	0.004	44.921	0.002	0.002	0.000	0.000	0.000
158	D	231	PHE	0	0.028	0.013	46.923	0.002	0.002	0.000	0.000	0.000
159	D	232	ILE	0	-0.005	-0.006	48.513	0.002	0.002	0.000	0.000	0.000
160	D	233	THR	0	-0.013	-0.003	51.003	0.003	0.003	0.000	0.000	0.000
161	D	234	GLU	-1	-0.888	-0.928	48.778	-0.038	-0.038	0.000	0.000	0.000
162	D	235	PHE	0	-0.035	-0.033	49.634	0.001	0.001	0.000	0.000	0.000
163	D	236	PHE	0	-0.021	0.002	53.015	0.001	0.001	0.000	0.000	0.000
164	D	237	ASN	0	0.024	0.020	55.327	0.002	0.002	0.000	0.000	0.000
165	D	238	LYS	1	0.993	0.984	58.166	0.026	0.026	0.000	0.000	0.000
166	D	239	GLN	0	-0.067	-0.036	57.534	0.002	0.002	0.000	0.000	0.000
167	D	240	GLN	0	-0.026	-0.001	55.069	0.001	0.001	0.000	0.000	0.000
168	D	241	PHE	0	-0.021	-0.007	56.001	0.001	0.001	0.000	0.000	0.000
169	D	242	SER	0	0.038	0.015	61.061	0.001	0.001	0.000	0.000	0.000
170	D	243	LEU	0	0.043	0.013	63.637	0.001	0.001	0.000	0.000	0.000
171	D	244	LYS	1	0.975	0.996	65.777	0.019	0.019	0.000	0.000	0.000
172	D	245	SER	0	0.002	0.001	64.461	0.001	0.001	0.000	0.000	0.000
173	D	246	ASP	-1	-0.758	-0.877	65.980	-0.018	-0.018	0.000	0.000	0.000
174	D	247	THR	0	-0.008	-0.012	62.185	-0.001	-0.001	0.000	0.000	0.000
175	D	248	ASN	0	-0.002	0.010	60.415	-0.001	-0.001	0.000	0.000	0.000
176	D	249	TYR	0	0.042	-0.010	61.471	-0.001	-0.001	0.000	0.000	0.000
177	D	250	GLN	0	0.013	-0.014	61.815	0.000	0.000	0.000	0.000	0.000
178	D	251	LEU	0	-0.038	-0.015	54.978	-0.001	-0.001	0.000	0.000	0.000
179	D	252	PHE	0	0.014	0.005	57.573	-0.001	-0.001	0.000	0.000	0.000
180	D	253	ILE	0	0.026	0.013	58.781	-0.001	-0.001	0.000	0.000	0.000
181	D	254	LYS	1	0.887	0.957	55.771	0.024	0.024	0.000	0.000	0.000
182	D	255	LEU	0	0.015	-0.001	51.581	-0.001	-0.001	0.000	0.000	0.000
183	D	256	TYR	0	0.044	0.038	54.026	-0.001	-0.001	0.000	0.000	0.000
184	D	257	TYR	0	0.043	0.015	55.214	-0.001	-0.001	0.000	0.000	0.000
185	D	258	SER	0	-0.120	-0.061	50.629	-0.001	-0.001	0.000	0.000	0.000
186	D	259	LEU	0	0.015	-0.001	49.815	-0.002	-0.002	0.000	0.000	0.000
187	D	260	GLU	-1	-0.915	-0.961	51.353	-0.030	-0.030	0.000	0.000	0.000
188	D	261	LYS	1	0.894	0.952	48.970	0.033	0.033	0.000	0.000	0.000
189	D	262	GLY	0	-0.069	-0.027	47.689	-0.001	-0.001	0.000	0.000	0.000
190	D	263	VAL	0	0.007	0.021	47.536	-0.002	-0.002	0.000	0.000	0.000
191	D	264	LYS	1	0.962	0.968	49.008	0.036	0.036	0.000	0.000	0.000
192	D	265	ASP	-1	-0.905	-0.928	45.689	-0.049	-0.049	0.000	0.000	0.000
193	D	266	ASN	0	-0.009	-0.018	46.291	0.003	0.003	0.000	0.000	0.000
194	D	267	SER	0	-0.089	-0.048	48.852	0.002	0.002	0.000	0.000	0.000
195	D	268	GLU	-1	-0.950	-0.991	50.086	-0.040	-0.040	0.000	0.000	0.000
196	D	269	ALA	0	0.091	0.058	49.034	0.000	0.000	0.000	0.000	0.000
197	D	270	SER	0	-0.033	-0.027	51.131	0.001	0.001	0.000	0.000	0.000
198	D	271	ARG	1	1.016	0.997	53.813	0.032	0.032	0.000	0.000	0.000
199	D	272	LYS	1	0.934	0.985	53.032	0.035	0.035	0.000	0.000	0.000
200	D	273	LEU	0	-0.023	0.000	53.819	0.001	0.001	0.000	0.000	0.000
201	D	274	GLN	0	0.011	-0.009	55.732	0.001	0.001	0.000	0.000	0.000
202	D	275	SER	0	-0.028	-0.025	58.379	0.001	0.001	0.000	0.000	0.000
203	D	276	ASN	0	0.041	-0.013	56.438	0.001	0.001	0.000	0.000	0.000
204	D	277	VAL	0	-0.030	0.006	59.165	0.001	0.001	0.000	0.000	0.000
205	D	278	VAL	0	0.019	0.002	61.391	0.001	0.001	0.000	0.000	0.000
206	D	279	ASP	-1	-0.825	-0.922	61.645	-0.025	-0.025	0.000	0.000	0.000
207	D	280	ILE	0	-0.048	-0.024	59.121	0.001	0.001	0.000	0.000	0.000
208	D	281	LEU	0	-0.018	-0.014	63.574	0.001	0.001	0.000	0.000	0.000
209	D	282	PHE	0	-0.001	0.010	66.631	0.001	0.001	0.000	0.000	0.000
210	D	283	HIS	0	-0.069	-0.036	65.215	0.001	0.001	0.000	0.000	0.000
211	D	284	ASN	0	-0.052	-0.024	64.408	0.001	0.001	0.000	0.000	0.000
212	D	285	SER	0	0.030	0.025	68.513	0.001	0.001	0.000	0.000	0.000
213	D	286	GLU	-1	-0.868	-0.933	71.131	-0.016	-0.016	0.000	0.000	0.000
214	D	287	ASN	0	-0.088	-0.046	67.900	0.001	0.001	0.000	0.000	0.000
215	D	288	LEU	0	0.005	0.004	68.400	0.000	0.000	0.000	0.000	0.000
216	D	289	PHE	0	0.006	-0.013	70.636	0.000	0.000	0.000	0.000	0.000
217	D	290	ASN	0	-0.062	-0.025	73.602	0.001	0.001	0.000	0.000	0.000
218	D	291	LEU	0	-0.095	-0.017	67.971	0.000	0.000	0.000	0.000	0.000
219	D	292	SER	0	-0.007	-0.020	71.522	0.001	0.001	0.000	0.000	0.000
220	D	293	SER	0	-0.024	-0.019	71.993	0.000	0.000	0.000	0.000	0.000
221	D	294	LEU	0	0.031	0.043	72.967	0.000	0.000	0.000	0.000	0.000
222	D	295	THR	0	0.050	0.017	73.267	-0.001	-0.001	0.000	0.000	0.000
223	D	296	HIS	0	0.065	0.033	68.231	0.000	0.000	0.000	0.000	0.000
224	D	297	LYS	1	0.833	0.897	67.786	0.017	0.017	0.000	0.000	0.000
225	D	298	LEU	0	-0.019	-0.003	69.324	-0.001	-0.001	0.000	0.000	0.000
226	D	299	ASP	-1	-0.862	-0.927	70.962	-0.017	-0.017	0.000	0.000	0.000
227	D	300	GLU	-1	-0.944	-0.949	64.606	-0.021	-0.021	0.000	0.000	0.000
228	D	301	LEU	0	0.002	-0.024	65.172	-0.001	-0.001	0.000	0.000	0.000
229	D	302	TRP	0	0.023	0.020	66.696	-0.001	-0.001	0.000	0.000	0.000
230	D	303	SER	0	0.006	-0.010	65.389	0.000	0.000	0.000	0.000	0.000
231	D	304	ILE	0	-0.062	-0.010	61.468	-0.001	-0.001	0.000	0.000	0.000
232	D	305	LEU	0	0.006	-0.010	63.931	0.000	0.000	0.000	0.000	0.000
233	D	306	SER	0	-0.101	-0.026	65.722	0.000	0.000	0.000	0.000	0.000
234	D	307	GLY	0	-0.004	-0.006	63.086	0.000	0.000	0.000	0.000	0.000
235	D	308	PHE	0	-0.100	-0.055	61.021	-0.001	-0.001	0.000	0.000	0.000
236	D	309	PRO	0	-0.033	-0.027	60.485	0.001	0.001	0.000	0.000	0.000
237	D	310	ASP	-1	-0.893	-0.942	63.448	-0.022	-0.022	0.000	0.000	0.000
238	D	311	GLU	-1	-0.980	-0.985	64.600	-0.023	-0.023	0.000	0.000	0.000
239	D	312	ILE	0	-0.022	-0.004	61.587	-0.001	-0.001	0.000	0.000	0.000
240	D	313	THR	0	0.012	0.007	62.434	0.001	0.001	0.000	0.000	0.000
241	D	314	ILE	0	-0.037	0.003	61.970	-0.001	-0.001	0.000	0.000	0.000
242	D	315	GLU	-1	-0.983	-1.008	62.659	-0.022	-0.022	0.000	0.000	0.000
243	D	316	GLU	-1	-0.912	-0.954	63.390	-0.022	-0.022	0.000	0.000	0.000
244	D	317	GLN	0	-0.020	-0.026	64.880	-0.001	-0.001	0.000	0.000	0.000
245	D	318	LYS	1	0.886	0.983	66.782	0.021	0.021	0.000	0.000	0.000
246	D	319	THR	0	0.007	-0.002	66.642	-0.001	-0.001	0.000	0.000	0.000
247	D	320	ILE	0	-0.023	0.006	67.693	0.001	0.001	0.000	0.000	0.000
248	D	321	THR	0	0.011	0.001	68.064	-0.001	-0.001	0.000	0.000	0.000
249	D	322	ALA	0	0.052	0.012	68.218	0.000	0.000	0.000	0.000	0.000
250	D	323	LEU	0	-0.034	-0.023	69.900	0.001	0.001	0.000	0.000	0.000
251	D	324	GLU	-1	-0.844	-0.925	72.724	-0.019	-0.019	0.000	0.000	0.000
252	D	325	MET	0	0.024	0.026	67.362	0.001	0.001	0.000	0.000	0.000
253	D	326	LYS	1	0.927	0.962	71.781	0.018	0.018	0.000	0.000	0.000
254	D	327	GLN	0	0.045	0.020	73.638	0.001	0.001	0.000	0.000	0.000
255	D	328	PHE	0	0.000	0.006	73.305	0.000	0.000	0.000	0.000	0.000
256	D	329	MET	0	-0.001	-0.006	70.482	0.000	0.000	0.000	0.000	0.000
257	D	330	GLU	-1	-0.934	-0.960	74.417	-0.015	-0.015	0.000	0.000	0.000
258	D	331	PHE	0	0.009	-0.008	77.454	0.001	0.001	0.000	0.000	0.000
259	D	332	PHE	0	-0.010	-0.009	73.372	0.000	0.000	0.000	0.000	0.000
260	D	333	ILE	0	-0.059	-0.023	73.453	0.000	0.000	0.000	0.000	0.000
261	D	334	LYS	1	0.808	0.903	77.918	0.015	0.015	0.000	0.000	0.000
262	D	335	CYS	0	-0.084	-0.021	81.354	0.001	0.001	0.000	0.000	0.000
263	D	336	SER	0	0.033	0.014	81.722	0.000	0.000	0.000	0.000	0.000
264	D	337	THR	0	-0.029	-0.012	77.564	0.000	0.000	0.000	0.000	0.000
265	D	338	LYS	1	0.812	0.913	79.846	0.013	0.013	0.000	0.000	0.000
266	D	339	PHE	0	0.006	0.008	79.625	0.000	0.000	0.000	0.000	0.000
267	D	340	SER	0	0.018	-0.004	74.392	0.000	0.000	0.000	0.000	0.000
268	D	341	PHE	0	0.045	-0.010	68.913	0.000	0.000	0.000	0.000	0.000
269	D	342	LYS	1	0.892	0.962	69.521	0.020	0.020	0.000	0.000	0.000
270	D	343	GLU	-1	-0.846	-0.929	73.686	-0.016	-0.016	0.000	0.000	0.000
271	D	344	ILE	0	-0.005	0.010	76.144	0.000	0.000	0.000	0.000	0.000
272	D	345	PHE	0	-0.001	-0.013	72.345	0.000	0.000	0.000	0.000	0.000
273	D	346	ALA	0	0.004	-0.008	75.615	0.000	0.000	0.000	0.000	0.000
274	D	347	ILE	0	0.022	0.024	77.825	0.000	0.000	0.000	0.000	0.000
275	D	348	THR	0	-0.006	0.005	76.345	0.000	0.000	0.000	0.000	0.000
276	D	349	GLN	0	-0.098	-0.066	73.769	0.000	0.000	0.000	0.000	0.000
277	D	350	GLU	-1	-0.847	-0.906	79.369	-0.015	-0.015	0.000	0.000	0.000
278	D	351	GLU	-1	-0.956	-0.992	82.677	-0.013	-0.013	0.000	0.000	0.000
279	D	352	GLU	-1	-0.885	-0.958	85.911	-0.013	-0.013	0.000	0.000	0.000
280	D	353	SER	0	-0.042	-0.005	88.507	0.000	0.000	0.000	0.000	0.000
281	D	354	ALA	0	0.013	0.007	85.998	0.000	0.000	0.000	0.000	0.000
282	D	355	GLN	0	0.037	0.023	82.819	0.000	0.000	0.000	0.000	0.000
283	D	356	LEU	0	0.041	0.023	86.871	0.000	0.000	0.000	0.000	0.000
284	D	357	ALA	0	-0.022	-0.007	89.602	0.000	0.000	0.000	0.000	0.000
285	D	358	HIS	0	-0.062	-0.051	83.833	0.000	0.000	0.000	0.000	0.000
286	D	359	PHE	0	-0.013	-0.002	87.414	0.000	0.000	0.000	0.000	0.000
287	D	360	SER	0	-0.011	-0.008	88.752	0.000	0.000	0.000	0.000	0.000
288	D	361	SER	0	-0.007	-0.009	88.733	0.000	0.000	0.000	0.000	0.000
289	D	362	LEU	0	-0.033	-0.003	85.066	0.000	0.000	0.000	0.000	0.000
290	D	363	CYS	0	-0.019	-0.006	88.363	0.000	0.000	0.000	0.000	0.000
291	D	364	HIS	0	-0.014	-0.006	91.445	0.000	0.000	0.000	0.000	0.000
292	D	365	GLU	-1	-0.861	-0.925	86.497	-0.012	-0.012	0.000	0.000	0.000
293	D	366	GLU	-1	-0.872	-0.954	86.171	-0.013	-0.013	0.000	0.000	0.000
294	D	367	PHE	0	-0.033	-0.025	90.084	0.000	0.000	0.000	0.000	0.000
295	D	368	ASN	0	-0.082	-0.053	93.280	0.000	0.000	0.000	0.000	0.000
296	D	369	LYS	1	0.902	0.968	85.398	0.012	0.012	0.000	0.000	0.000
297	D	370	ALA	0	-0.027	-0.003	91.144	0.000	0.000	0.000	0.000	0.000
298	D	371	ASN	0	-0.036	-0.021	91.268	0.000	0.000	0.000	0.000	0.000
299	D	372	GLU	-1	-0.916	-0.960	93.670	-0.009	-0.009	0.000	0.000	0.000
300	D	373	ILE	0	0.058	0.035	93.916	0.000	0.000	0.000	0.000	0.000
301	D	374	SER	0	0.006	-0.003	93.946	0.000	0.000	0.000	0.000	0.000
302	D	375	SER	0	-0.064	-0.025	90.229	0.000	0.000	0.000	0.000	0.000
303	D	376	PHE	0	0.094	0.025	86.539	0.000	0.000	0.000	0.000	0.000
304	D	377	LEU	0	-0.007	-0.003	89.648	0.000	0.000	0.000	0.000	0.000
305	D	378	GLN	0	-0.005	-0.003	88.594	0.000	0.000	0.000	0.000	0.000
306	D	379	ALA	0	0.029	0.013	85.517	0.000	0.000	0.000	0.000	0.000
307	D	380	MET	0	0.009	0.005	85.817	0.000	0.000	0.000	0.000	0.000
308	D	381	TYR	0	-0.069	-0.037	87.375	0.000	0.000	0.000	0.000	0.000
309	D	382	GLU	-1	-0.904	-0.937	83.799	-0.013	-0.013	0.000	0.000	0.000
310	D	383	THR	0	-0.049	-0.023	81.692	0.000	0.000	0.000	0.000	0.000
311	D	384	VAL	0	0.033	0.009	83.150	0.000	0.000	0.000	0.000	0.000
312	D	385	LEU	0	-0.038	-0.030	85.362	0.000	0.000	0.000	0.000	0.000
313	D	386	ASP	-1	-0.812	-0.873	85.088	-0.013	-0.013	0.000	0.000	0.000
314	D	387	ILE	0	-0.015	-0.023	87.488	0.000	0.000	0.000	0.000	0.000
315	D	388	SER	0	-0.134	-0.078	85.787	0.000	0.000	0.000	0.000	0.000
316	D	389	LYS	1	0.878	0.950	80.777	0.014	0.014	0.000	0.000	0.000
317	D	390	ASP	-1	-0.871	-0.911	81.652	-0.015	-0.015	0.000	0.000	0.000
318	D	391	ASP	-1	-0.740	-0.886	82.174	-0.015	-0.015	0.000	0.000	0.000
319	D	392	LYS	1	0.830	0.889	76.960	0.016	0.016	0.000	0.000	0.000
320	D	393	ILE	0	-0.013	0.002	78.612	0.000	0.000	0.000	0.000	0.000
321	D	394	PHE	0	-0.004	-0.020	80.633	0.000	0.000	0.000	0.000	0.000
322	D	395	THR	0	-0.033	-0.003	79.961	0.000	0.000	0.000	0.000	0.000
323	D	396	ARG	1	0.875	0.936	80.839	0.015	0.015	0.000	0.000	0.000
324	D	397	ILE	0	0.020	0.033	86.299	0.000	0.000	0.000	0.000	0.000
325	D	398	SER	0	-0.032	-0.012	88.881	0.000	0.000	0.000	0.000	0.000
326	D	399	MET	0	0.015	-0.014	89.962	0.000	0.000	0.000	0.000	0.000
327	D	400	ASP	-1	-0.822	-0.879	92.297	-0.011	-0.011	0.000	0.000	0.000
328	D	401	GLU	-1	-0.876	-0.940	92.898	-0.012	-0.012	0.000	0.000	0.000
329	D	402	LYS	1	0.825	0.929	86.495	0.013	0.013	0.000	0.000	0.000
330	D	403	LEU	0	0.032	0.003	93.169	0.000	0.000	0.000	0.000	0.000
331	D	404	TYR	0	-0.025	-0.010	95.984	0.000	0.000	0.000	0.000	0.000
332	D	405	SER	0	0.008	0.003	94.559	0.000	0.000	0.000	0.000	0.000
333	D	406	ILE	0	0.010	0.003	92.521	0.000	0.000	0.000	0.000	0.000
334	D	407	LEU	0	-0.018	-0.008	96.655	0.000	0.000	0.000	0.000	0.000
335	D	408	GLU	-1	-0.865	-0.939	99.602	-0.010	-0.010	0.000	0.000	0.000
336	D	409	ILE	0	-0.038	-0.010	94.790	0.000	0.000	0.000	0.000	0.000
337	D	410	LEU	0	0.018	-0.006	97.902	0.000	0.000	0.000	0.000	0.000
338	D	411	LEU	0	-0.034	-0.008	100.752	0.000	0.000	0.000	0.000	0.000
339	D	412	GLN	0	-0.039	-0.013	101.667	0.000	0.000	0.000	0.000	0.000
340	D	413	MET	0	-0.034	-0.010	97.316	0.000	0.000	0.000	0.000	0.000
341	D	414	ASN	0	-0.092	-0.042	102.373	0.000	0.000	0.000	0.000	0.000
342	D	415	GLU	-1	-0.862	-0.926	100.460	-0.009	-0.009	0.000	0.000	0.000
343	D	416	PHE	0	-0.020	-0.035	103.456	0.000	0.000	0.000	0.000	0.000
344	D	417	ALA	0	0.041	0.021	104.189	0.000	0.000	0.000	0.000	0.000
345	D	418	TYR	0	0.048	0.019	97.836	0.000	0.000	0.000	0.000	0.000
346	D	419	ILE	0	0.001	0.014	101.182	0.000	0.000	0.000	0.000	0.000
347	D	420	GLU	-1	-0.923	-0.969	103.060	-0.008	-0.008	0.000	0.000	0.000
348	D	421	ALA	0	-0.011	0.002	100.249	0.000	0.000	0.000	0.000	0.000
349	D	422	ILE	0	0.010	0.001	97.427	0.000	0.000	0.000	0.000	0.000
350	D	423	ILE	0	-0.022	-0.020	99.844	0.000	0.000	0.000	0.000	0.000
351	D	424	GLU	-1	-0.949	-0.986	102.728	-0.009	-0.009	0.000	0.000	0.000
352	D	425	ARG	1	0.886	0.978	92.010	0.011	0.011	0.000	0.000	0.000
353	D	426	PHE	0	-0.058	-0.045	93.454	0.000	0.000	0.000	0.000	0.000
354	D	427	ASP	-1	-0.917	-0.940	98.649	-0.009	-0.009	0.000	0.000	0.000
355	D	428	TYR	0	-0.037	-0.049	97.632	0.000	0.000	0.000	0.000	0.000
356	D	429	SER	0	0.023	-0.004	103.457	0.000	0.000	0.000	0.000	0.000
357	D	430	ASN	0	-0.039	-0.042	107.076	0.000	0.000	0.000	0.000	0.000
358	D	431	ASN	0	0.083	0.060	102.855	0.000	0.000	0.000	0.000	0.000
359	D	432	THR	0	-0.020	-0.022	106.579	0.000	0.000	0.000	0.000	0.000
360	D	433	GLN	0	0.071	0.034	101.110	0.000	0.000	0.000	0.000	0.000
361	D	434	ILE	0	0.048	0.018	101.847	0.000	0.000	0.000	0.000	0.000
362	D	435	TYR	0	-0.023	0.000	105.638	0.000	0.000	0.000	0.000	0.000
363	D	436	GLU	-1	-0.902	-0.972	107.997	-0.009	-0.009	0.000	0.000	0.000
364	D	437	LEU	0	-0.014	0.026	102.867	0.000	0.000	0.000	0.000	0.000
365	D	438	LEU	0	0.036	-0.001	107.013	0.000	0.000	0.000	0.000	0.000
366	D	439	VAL	0	-0.012	-0.013	109.154	0.000	0.000	0.000	0.000	0.000
367	D	440	LYS	1	0.870	0.937	104.450	0.009	0.009	0.000	0.000	0.000
368	D	441	PHE	0	0.014	-0.006	104.175	0.000	0.000	0.000	0.000	0.000
369	D	442	PHE	0	0.003	0.009	109.933	0.000	0.000	0.000	0.000	0.000
370	D	443	TRP	0	0.026	0.000	113.402	0.000	0.000	0.000	0.000	0.000
371	D	444	HIS	0	-0.009	0.024	108.586	0.000	0.000	0.000	0.000	0.000
372	D	445	PHE	0	0.021	-0.008	108.054	0.000	0.000	0.000	0.000	0.000
373	D	446	PHE	0	-0.014	-0.010	113.348	0.000	0.000	0.000	0.000	0.000
374	D	447	ASN	0	-0.058	-0.059	115.284	0.000	0.000	0.000	0.000	0.000
375	D	448	ASN	0	-0.072	-0.035	111.592	0.000	0.000	0.000	0.000	0.000
376	D	449	ALA	0	-0.007	0.017	115.133	0.000	0.000	0.000	0.000	0.000
377	D	450	SER	0	-0.070	-0.033	117.746	0.000	0.000	0.000	0.000	0.000
378	D	451	ASN	0	-0.004	-0.017	120.043	0.000	0.000	0.000	0.000	0.000
379	D	452	GLY	0	0.050	0.001	121.437	0.000	0.000	0.000	0.000	0.000
380	D	453	LEU	0	-0.047	-0.015	123.193	0.000	0.000	0.000	0.000	0.000
381	D	454	ARG	1	0.962	0.969	120.724	0.006	0.006	0.000	0.000	0.000
382	D	455	LYS	1	0.885	0.949	119.317	0.006	0.006	0.000	0.000	0.000
383	D	456	GLU	-1	-0.842	-0.919	117.323	-0.007	-0.007	0.000	0.000	0.000
384	D	457	PRO	0	-0.002	-0.006	113.080	0.000	0.000	0.000	0.000	0.000
385	D	458	GLU	-1	-0.785	-0.890	112.060	-0.008	-0.008	0.000	0.000	0.000
386	D	459	MET	0	0.021	0.023	114.756	0.000	0.000	0.000	0.000	0.000
387	D	460	LYS	1	0.881	0.944	114.093	0.007	0.007	0.000	0.000	0.000
388	D	461	LYS	1	0.891	0.961	109.277	0.008	0.008	0.000	0.000	0.000
389	D	462	ALA	0	0.026	0.038	112.604	0.000	0.000	0.000	0.000	0.000
390	D	463	SER	0	-0.022	-0.019	114.927	0.000	0.000	0.000	0.000	0.000
391	D	464	GLN	0	-0.032	-0.030	111.004	0.000	0.000	0.000	0.000	0.000
392	D	465	THR	0	0.035	0.000	110.179	0.000	0.000	0.000	0.000	0.000
393	D	466	LEU	0	0.015	0.022	111.909	0.000	0.000	0.000	0.000	0.000
394	D	467	GLN	0	-0.033	-0.018	113.377	0.000	0.000	0.000	0.000	0.000
395	D	468	ILE	0	0.024	0.024	107.872	0.000	0.000	0.000	0.000	0.000
396	D	469	ILE	0	-0.004	-0.010	111.090	0.000	0.000	0.000	0.000	0.000
397	D	470	GLN	0	-0.073	-0.034	112.805	0.000	0.000	0.000	0.000	0.000
398	D	471	LYS	1	0.860	0.934	110.704	0.008	0.008	0.000	0.000	0.000
399	D	472	HIS	1	0.873	0.947	107.757	0.008	0.008	0.000	0.000	0.000
400	D	473	MET	0	-0.011	0.013	107.739	0.000	0.000	0.000	0.000	0.000
401	D	474	SER	0	0.037	0.023	112.092	0.000	0.000	0.000	0.000	0.000
402	D	475	GLN	0	-0.060	-0.030	113.598	0.000	0.000	0.000	0.000	0.000
403	D	476	ARG	1	0.937	0.981	111.098	0.008	0.008	0.000	0.000	0.000
404	D	477	ALA	0	-0.002	0.014	114.136	0.000	0.000	0.000	0.000	0.000
405	D	478	GLY	0	0.031	0.016	116.384	0.000	0.000	0.000	0.000	0.000
406	D	479	THR	0	-0.033	-0.040	119.585	0.000	0.000	0.000	0.000	0.000
407	D	480	ASN	0	0.004	-0.008	117.154	0.000	0.000	0.000	0.000	0.000
408	D	481	LEU	0	0.026	0.025	116.963	0.000	0.000	0.000	0.000	0.000
409	D	482	THR	0	0.029	0.017	119.736	0.000	0.000	0.000	0.000	0.000
410	D	483	LYS	1	0.914	0.961	122.762	0.007	0.007	0.000	0.000	0.000
411	D	484	LEU	0	0.007	0.029	117.165	0.000	0.000	0.000	0.000	0.000
412	D	485	GLU	-1	-0.900	-0.976	119.943	-0.007	-0.007	0.000	0.000	0.000
413	D	486	VAL	0	-0.048	-0.019	122.118	0.000	0.000	0.000	0.000	0.000
414	D	487	LEU	0	0.029	0.003	121.442	0.000	0.000	0.000	0.000	0.000
415	D	488	LEU	0	-0.020	-0.010	118.399	0.000	0.000	0.000	0.000	0.000
416	D	489	GLU	-1	-0.923	-0.961	122.974	-0.006	-0.006	0.000	0.000	0.000
417	D	490	ILE	0	-0.011	-0.008	126.089	0.000	0.000	0.000	0.000	0.000
418	D	491	SER	0	0.006	0.005	124.019	0.000	0.000	0.000	0.000	0.000
419	D	492	ASP	-1	-0.832	-0.911	124.907	-0.006	-0.006	0.000	0.000	0.000
420	D	493	LYS	1	0.953	0.981	126.392	0.006	0.006	0.000	0.000	0.000
421	D	494	LEU	0	0.053	0.019	128.855	0.000	0.000	0.000	0.000	0.000
422	D	495	SER	0	0.003	0.011	126.328	0.000	0.000	0.000	0.000	0.000
423	D	496	HIS	1	0.717	0.847	127.967	0.006	0.006	0.000	0.000	0.000
424	D	497	TYR	0	-0.020	0.001	131.263	0.000	0.000	0.000	0.000	0.000
425	D	498	SER	0	-0.037	-0.017	132.212	0.000	0.000	0.000	0.000	0.000
426	D	499	ILE	0	0.018	0.020	130.321	0.000	0.000	0.000	0.000	0.000
427	D	500	ASN	0	-0.015	-0.005	131.761	0.000	0.000	0.000	0.000	0.000
428	D	501	LEU	0	0.000	0.015	131.305	0.000	0.000	0.000	0.000	0.000
429	D	502	ASN	0	-0.062	-0.049	127.765	0.000	0.000	0.000	0.000	0.000
430	D	503	NME	0	-0.002	0.017	129.885	0.000	0.000	0.000	0.000	0.000
431	D	511	ACE	0	-0.008	-0.013	124.795	0.000	0.000	0.000	0.000	0.000
432	D	512	ALA	0	-0.017	-0.018	124.802	0.000	0.000	0.000	0.000	0.000
433	D	513	PHE	0	0.051	0.037	126.067	0.000	0.000	0.000	0.000	0.000
434	D	514	LYS	1	0.958	0.988	118.542	0.007	0.007	0.000	0.000	0.000
435	D	515	PRO	0	0.043	0.023	121.353	0.000	0.000	0.000	0.000	0.000
436	D	516	SER	0	0.015	0.004	119.943	0.000	0.000	0.000	0.000	0.000
437	D	517	ASN	0	-0.027	-0.013	121.998	0.000	0.000	0.000	0.000	0.000
438	D	518	ILE	0	0.024	0.020	125.263	0.000	0.000	0.000	0.000	0.000
439	D	519	LEU	0	-0.041	-0.029	120.761	0.000	0.000	0.000	0.000	0.000
440	D	520	GLU	-1	-0.930	-0.967	124.223	-0.006	-0.006	0.000	0.000	0.000
441	D	521	TYR	0	0.035	0.012	126.685	0.000	0.000	0.000	0.000	0.000
442	D	522	ARG	1	0.828	0.914	126.252	0.006	0.006	0.000	0.000	0.000
443	D	523	ASP	-1	-0.897	-0.943	129.752	-0.006	-0.006	0.000	0.000	0.000
444	D	524	CYS	0	-0.085	-0.033	132.603	0.000	0.000	0.000	0.000	0.000
445	D	525	PRO	0	0.042	0.019	133.157	0.000	0.000	0.000	0.000	0.000
446	D	526	LEU	0	0.039	0.000	134.343	0.000	0.000	0.000	0.000	0.000
447	D	527	ASP	-1	-0.858	-0.918	135.192	-0.005	-0.005	0.000	0.000	0.000
448	D	528	ILE	0	-0.048	-0.030	130.423	0.000	0.000	0.000	0.000	0.000
449	D	529	ILE	0	-0.038	-0.026	134.798	0.000	0.000	0.000	0.000	0.000
450	D	530	SER	0	0.012	0.006	137.672	0.000	0.000	0.000	0.000	0.000
451	D	531	ASN	0	0.084	0.020	135.195	0.000	0.000	0.000	0.000	0.000
452	D	532	LEU	0	-0.017	-0.002	133.834	0.000	0.000	0.000	0.000	0.000
453	D	533	LEU	0	-0.037	-0.013	137.665	0.000	0.000	0.000	0.000	0.000
454	D	534	GLU	-1	-0.951	-0.955	140.415	-0.005	-0.005	0.000	0.000	0.000
455	D	535	LEU	0	-0.068	-0.023	135.572	0.000	0.000	0.000	0.000	0.000
456	D	536	ASN	0	-0.080	-0.048	136.315	0.000	0.000	0.000	0.000	0.000
457	D	537	PRO	0	0.081	0.038	140.000	0.000	0.000	0.000	0.000	0.000
458	D	538	ARG	1	0.922	0.945	141.762	0.005	0.005	0.000	0.000	0.000
459	D	539	LEU	0	0.001	0.007	138.325	0.000	0.000	0.000	0.000	0.000
460	D	540	TYR	0	-0.009	-0.032	142.277	0.000	0.000	0.000	0.000	0.000
461	D	541	LYS	1	0.927	0.982	145.304	0.004	0.004	0.000	0.000	0.000
462	D	542	ASP	-1	-0.888	-0.949	140.139	-0.005	-0.005	0.000	0.000	0.000
463	D	543	LEU	0	0.036	0.014	141.727	0.000	0.000	0.000	0.000	0.000
464	D	544	PRO	0	0.003	-0.022	141.450	0.000	0.000	0.000	0.000	0.000
465	D	545	THR	0	-0.053	-0.022	136.859	0.000	0.000	0.000	0.000	0.000
466	D	546	THR	0	0.039	0.037	136.922	0.000	0.000	0.000	0.000	0.000
467	D	547	LYS	1	0.967	0.988	137.892	0.005	0.005	0.000	0.000	0.000
468	D	548	SER	0	-0.072	-0.035	134.956	0.000	0.000	0.000	0.000	0.000
469	D	549	LEU	0	-0.024	-0.007	132.199	0.000	0.000	0.000	0.000	0.000
470	D	550	LEU	0	0.049	0.039	133.125	0.000	0.000	0.000	0.000	0.000
471	D	551	PHE	0	-0.006	-0.017	134.367	0.000	0.000	0.000	0.000	0.000
472	D	552	GLY	0	0.038	0.028	131.144	0.000	0.000	0.000	0.000	0.000
473	D	553	ILE	0	0.002	-0.012	129.643	0.000	0.000	0.000	0.000	0.000
474	D	554	TYR	0	0.008	-0.008	129.812	0.000	0.000	0.000	0.000	0.000
475	D	555	ASP	-1	-0.863	-0.919	129.480	-0.006	-0.006	0.000	0.000	0.000
476	D	556	SER	0	-0.050	-0.033	125.595	0.000	0.000	0.000	0.000	0.000
477	D	557	LEU	0	-0.016	0.001	124.932	0.000	0.000	0.000	0.000	0.000
478	D	558	SER	0	-0.065	-0.032	125.057	0.000	0.000	0.000	0.000	0.000
479	D	559	ILE	0	-0.041	-0.003	127.642	0.000	0.000	0.000	0.000	0.000
480	D	560	ASN	0	-0.010	-0.011	130.764	0.000	0.000	0.000	0.000	0.000
481	D	561	ARG	1	0.935	0.964	133.161	0.006	0.006	0.000	0.000	0.000
482	D	562	GLU	-1	-0.857	-0.926	136.423	-0.005	-0.005	0.000	0.000	0.000
483	D	563	GLY	0	-0.037	-0.020	138.503	0.000	0.000	0.000	0.000	0.000
484	D	564	GLN	0	0.003	0.002	139.716	0.000	0.000	0.000	0.000	0.000
485	D	565	THR	0	-0.039	-0.028	139.289	0.000	0.000	0.000	0.000	0.000
486	D	566	GLY	0	0.047	0.033	141.224	0.000	0.000	0.000	0.000	0.000
487	D	567	LYS	1	0.860	0.901	143.794	0.005	0.005	0.000	0.000	0.000
488	D	568	VAL	0	0.006	0.015	139.086	0.000	0.000	0.000	0.000	0.000
489	D	569	GLU	-1	-0.951	-0.980	142.381	-0.005	-0.005	0.000	0.000	0.000
490	D	570	VAL	0	0.025	0.013	143.963	0.000	0.000	0.000	0.000	0.000
491	D	571	ASP	-1	-0.790	-0.884	143.524	-0.005	-0.005	0.000	0.000	0.000
492	D	572	LEU	0	-0.073	-0.020	140.789	0.000	0.000	0.000	0.000	0.000
493	D	573	MET	0	-0.036	-0.034	143.779	0.000	0.000	0.000	0.000	0.000
494	D	574	VAL	0	0.033	0.016	147.154	0.000	0.000	0.000	0.000	0.000
495	D	575	LEU	0	0.047	0.032	141.819	0.000	0.000	0.000	0.000	0.000
496	D	576	HIS	0	-0.042	-0.055	143.138	0.000	0.000	0.000	0.000	0.000
497	D	577	ILE	0	-0.031	-0.002	147.026	0.000	0.000	0.000	0.000	0.000
498	D	578	ASP	-1	-0.827	-0.892	147.685	-0.004	-0.004	0.000	0.000	0.000
499	D	579	TYR	0	0.005	-0.027	142.800	0.000	0.000	0.000	0.000	0.000
500	D	580	ALA	0	-0.002	0.007	147.915	0.000	0.000	0.000	0.000	0.000
501	D	581	LEU	0	-0.026	-0.002	150.476	0.000	0.000	0.000	0.000	0.000
502	D	582	VAL	0	-0.004	0.024	147.236	0.000	0.000	0.000	0.000	0.000
503	D	583	ASN	0	-0.115	-0.056	146.256	0.000	0.000	0.000	0.000	0.000
504	D	584	LEU	0	-0.067	-0.036	150.492	0.000	0.000	0.000	0.000	0.000
505	D	585	ASP	-1	-0.779	-0.828	152.135	-0.004	-0.004	0.000	0.000	0.000
506	D	586	PHE	0	0.032	-0.001	154.209	0.000	0.000	0.000	0.000	0.000
507	D	587	GLY	0	0.008	0.013	156.744	0.000	0.000	0.000	0.000	0.000
508	D	588	THR	0	-0.016	-0.047	150.124	0.000	0.000	0.000	0.000	0.000
509	D	589	ALA	0	-0.002	0.005	153.056	0.000	0.000	0.000	0.000	0.000
510	D	590	TYR	0	0.028	0.002	154.030	0.000	0.000	0.000	0.000	0.000
511	D	591	GLU	-1	-0.973	-0.986	154.240	-0.004	-0.004	0.000	0.000	0.000
512	D	592	LEU	0	-0.014	-0.009	148.916	0.000	0.000	0.000	0.000	0.000
513	D	593	GLY	0	0.040	0.005	152.620	0.000	0.000	0.000	0.000	0.000
514	D	594	LYS	1	0.911	0.960	155.016	0.004	0.004	0.000	0.000	0.000
515	D	595	GLN	0	-0.024	-0.020	150.368	0.000	0.000	0.000	0.000	0.000
516	D	596	VAL	0	0.022	0.013	150.358	0.000	0.000	0.000	0.000	0.000
517	D	597	PHE	0	0.015	-0.003	152.859	0.000	0.000	0.000	0.000	0.000
518	D	598	GLU	-1	-0.975	-0.982	155.450	-0.004	-0.004	0.000	0.000	0.000
519	D	599	ILE	0	0.023	0.012	148.792	0.000	0.000	0.000	0.000	0.000
520	D	600	CYS	0	-0.043	-0.021	152.310	0.000	0.000	0.000	0.000	0.000
521	D	601	GLN	0	0.058	0.016	153.589	0.000	0.000	0.000	0.000	0.000
522	D	602	GLU	-1	-1.006	-0.992	153.405	-0.004	-0.004	0.000	0.000	0.000
523	D	603	ALA	0	-0.069	-0.027	150.759	0.000	0.000	0.000	0.000	0.000
524	D	604	GLY	0	0.014	0.025	152.265	0.000	0.000	0.000	0.000	0.000
525	D	605	GLN	0	0.001	-0.034	154.968	0.000	0.000	0.000	0.000	0.000
526	D	606	HIS	0	-0.059	-0.011	148.424	0.000	0.000	0.000	0.000	0.000
527	D	607	MET	0	0.063	0.011	148.341	0.000	0.000	0.000	0.000	0.000
528	D	608	MET	0	0.016	0.044	152.197	0.000	0.000	0.000	0.000	0.000
529	D	609	LYS	1	0.900	0.953	153.969	0.004	0.004	0.000	0.000	0.000
530	D	610	ALA	0	-0.032	-0.001	149.766	0.000	0.000	0.000	0.000	0.000
531	D	611	LEU	0	0.013	-0.009	151.820	0.000	0.000	0.000	0.000	0.000
532	D	612	GLY	0	0.026	0.003	152.772	0.000	0.000	0.000	0.000	0.000
533	D	613	ASP	-1	-0.886	-0.977	153.037	-0.004	-0.004	0.000	0.000	0.000
534	D	614	GLU	-1	-0.937	-0.950	147.222	-0.005	-0.005	0.000	0.000	0.000
535	D	615	HIS	0	0.012	-0.017	147.194	0.000	0.000	0.000	0.000	0.000
536	D	616	TRP	0	0.018	0.016	152.166	0.000	0.000	0.000	0.000	0.000
537	D	617	LEU	0	-0.011	0.008	152.488	0.000	0.000	0.000	0.000	0.000
538	D	618	THR	0	0.005	-0.018	150.981	0.000	0.000	0.000	0.000	0.000
539	D	619	PHE	0	-0.015	-0.012	153.471	0.000	0.000	0.000	0.000	0.000
540	D	620	TYR	0	0.001	0.000	157.051	0.000	0.000	0.000	0.000	0.000
541	D	621	GLN	0	-0.022	-0.019	152.584	0.000	0.000	0.000	0.000	0.000
542	D	622	MET	0	-0.018	0.001	155.678	0.000	0.000	0.000	0.000	0.000
543	D	623	GLY	0	-0.003	-0.010	157.993	0.000	0.000	0.000	0.000	0.000
544	D	624	LYS	1	0.921	0.961	160.189	0.004	0.004	0.000	0.000	0.000
545	D	625	PHE	0	-0.028	-0.006	155.954	0.000	0.000	0.000	0.000	0.000
546	D	626	VAL	0	0.019	-0.003	159.386	0.000	0.000	0.000	0.000	0.000
547	D	627	ASP	-1	-0.832	-0.918	158.573	-0.004	-0.004	0.000	0.000	0.000
548	D	628	PRO	0	-0.034	-0.018	156.797	0.000	0.000	0.000	0.000	0.000
549	D	629	ASN	0	-0.060	-0.038	156.004	0.000	0.000	0.000	0.000	0.000
550	D	630	TRP	0	0.003	0.021	160.346	0.000	0.000	0.000	0.000	0.000
551	D	631	VAL	0	0.000	-0.014	163.399	0.000	0.000	0.000	0.000	0.000
552	D	632	ASP	-1	-0.921	-0.967	166.228	-0.003	-0.003	0.000	0.000	0.000
553	D	633	ASN	0	-0.082	-0.034	164.693	0.000	0.000	0.000	0.000	0.000
554	D	634	GLU	-1	-0.916	-0.945	166.621	-0.003	-0.003	0.000	0.000	0.000
555	D	635	ILE	0	-0.005	-0.002	165.346	0.000	0.000	0.000	0.000	0.000
556	D	636	PRO	0	0.036	0.022	164.299	0.000	0.000	0.000	0.000	0.000
557	D	637	THR	0	0.065	0.015	167.450	0.000	0.000	0.000	0.000	0.000
558	D	638	GLU	-1	-0.916	-0.960	164.866	-0.003	-0.003	0.000	0.000	0.000
559	D	639	ILE	0	-0.015	-0.014	161.691	0.000	0.000	0.000	0.000	0.000
560	D	640	ILE	0	0.029	0.031	165.086	0.000	0.000	0.000	0.000	0.000
561	D	641	VAL	0	-0.015	-0.003	167.546	0.000	0.000	0.000	0.000	0.000
562	D	642	LEU	0	-0.039	-0.016	161.947	0.000	0.000	0.000	0.000	0.000
563	D	643	GLN	0	-0.044	-0.024	161.487	0.000	0.000	0.000	0.000	0.000
564	D	644	MET	0	-0.010	0.010	164.178	0.000	0.000	0.000	0.000	0.000
565	D	645	SER	0	-0.054	-0.019	164.626	0.000	0.000	0.000	0.000	0.000
566	D	646	ILE	0	0.032	0.002	159.134	0.000	0.000	0.000	0.000	0.000
567	D	647	LEU	0	0.005	0.004	162.232	0.000	0.000	0.000	0.000	0.000
568	D	648	GLY	0	0.006	0.005	163.945	0.000	0.000	0.000	0.000	0.000
569	D	649	ARG	1	0.880	0.936	159.738	0.004	0.004	0.000	0.000	0.000
570	D	650	LEU	0	-0.024	-0.005	158.470	0.000	0.000	0.000	0.000	0.000
571	D	651	LEU	0	-0.043	-0.025	161.606	0.000	0.000	0.000	0.000	0.000
572	D	652	GLU	-1	-1.017	-0.988	162.231	-0.004	-0.004	0.000	0.000	0.000
573	D	653	VAL	0	-0.047	-0.023	157.732	0.000	0.000	0.000	0.000	0.000
574	D	654	CYS	0	-0.042	-0.001	158.469	0.000	0.000	0.000	0.000	0.000
575	D	655	PRO	0	0.054	0.041	156.739	0.000	0.000	0.000	0.000	0.000
576	D	656	LEU	0	-0.015	-0.033	159.505	0.000	0.000	0.000	0.000	0.000
577	D	657	GLU	-1	-0.959	-0.988	157.929	-0.004	-0.004	0.000	0.000	0.000
578	D	658	GLU	-1	-0.860	-0.926	159.025	-0.004	-0.004	0.000	0.000	0.000
579	D	659	VAL	0	-0.030	-0.022	162.352	0.000	0.000	0.000	0.000	0.000
580	D	660	GLU	-1	-0.936	-0.958	165.504	-0.003	-0.003	0.000	0.000	0.000
581	D	661	ILE	0	0.015	-0.003	161.290	0.000	0.000	0.000	0.000	0.000
582	D	662	VAL	0	0.026	0.018	162.231	0.000	0.000	0.000	0.000	0.000
583	D	663	THR	0	-0.003	-0.004	164.977	0.000	0.000	0.000	0.000	0.000
584	D	664	SER	0	-0.050	-0.029	168.178	0.000	0.000	0.000	0.000	0.000
585	D	665	GLN	0	-0.021	0.003	164.499	0.000	0.000	0.000	0.000	0.000
586	D	666	TRP	0	0.013	0.006	167.649	0.000	0.000	0.000	0.000	0.000
587	D	667	SER	0	-0.026	-0.022	168.988	0.000	0.000	0.000	0.000	0.000
588	D	668	THR	0	-0.021	-0.012	169.544	0.000	0.000	0.000	0.000	0.000
589	D	669	LEU	0	-0.047	-0.026	165.878	0.000	0.000	0.000	0.000	0.000
590	D	670	GLU	-1	-0.944	-0.982	170.560	-0.003	-0.003	0.000	0.000	0.000
591	D	671	LEU	0	0.013	0.000	173.582	0.000	0.000	0.000	0.000	0.000
592	D	672	GLU	-1	-0.855	-0.908	171.775	-0.003	-0.003	0.000	0.000	0.000
593	D	673	LEU	0	-0.024	-0.014	172.304	0.000	0.000	0.000	0.000	0.000
594	D	674	SER	0	-0.139	-0.069	174.576	0.000	0.000	0.000	0.000	0.000
595	D	675	ALA	0	-0.016	-0.009	177.258	0.000	0.000	0.000	0.000	0.000
596	D	676	ARG	1	0.799	0.894	170.405	0.003	0.003	0.000	0.000	0.000
597	D	677	ASP	-1	-0.912	-0.946	177.625	-0.003	-0.003	0.000	0.000	0.000
598	D	678	LEU	0	0.042	-0.004	174.623	0.000	0.000	0.000	0.000	0.000
599	D	679	VAL	0	-0.105	-0.033	176.986	0.000	0.000	0.000	0.000	0.000
600	D	680	LYS	1	0.842	0.899	178.480	0.003	0.003	0.000	0.000	0.000
601	D	681	ASP	-1	-0.755	-0.867	173.528	-0.003	-0.003	0.000	0.000	0.000
602	D	682	LYS	1	0.847	0.942	173.537	0.003	0.003	0.000	0.000	0.000
603	D	683	TYR	0	0.008	-0.013	169.790	0.000	0.000	0.000	0.000	0.000
604	D	684	ALA	0	-0.029	-0.006	167.513	0.000	0.000	0.000	0.000	0.000
605	D	685	NME	0	0.000	0.017	166.968	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:29:ACE )