FMO DATABASE

FMODB ID: 8NJJY

Calculation Name: 1ATI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ATI

Chain ID: A

ChEMBL ID:

UniProt ID: P56206

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7955017.68414
FMO2-HF: Nuclear repulsion	7780067.995938
FMO2-HF: Total energy	-174949.688202
FMO2-MP2: Total energy	-175468.92404

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.487	-12.03	18.784	-9.005	-8.235	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.025	-0.011	3.855	0.733	2.043	-0.010	-0.667	-0.633	0.002
4	A	4	SER	0	-0.013	-0.005	6.335	0.280	0.280	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.040	0.008	8.981	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.864	-0.953	10.808	-0.422	-0.422	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.832	-0.905	7.631	-1.383	-1.383	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.021	0.011	6.435	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.007	0.011	10.352	0.089	0.089	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.010	0.006	13.810	0.054	0.054	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.020	-0.008	9.768	0.098	0.098	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.019	-0.020	12.050	0.075	0.075	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.923	0.982	14.485	0.329	0.329	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.833	0.899	12.679	0.622	0.622	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.793	0.869	14.497	0.498	0.498	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.008	0.019	17.397	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.036	-0.020	13.414	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.023	-0.007	15.172	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.024	-0.004	18.241	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.029	-0.012	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.045	0.037	23.260	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.029	0.000	26.081	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.881	-0.936	24.506	-0.215	-0.215	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.022	-0.016	27.997	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.035	-0.016	31.268	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.007	0.007	30.734	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.042	-0.008	27.797	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.016	0.002	28.061	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.022	-0.006	25.889	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.033	0.006	24.047	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	0.032	24.407	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.018	-0.017	19.996	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.837	-0.920	22.318	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.046	-0.055	16.839	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.019	0.020	20.102	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.035	-0.027	20.800	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.008	-0.003	16.663	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.069	0.039	16.736	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.072	-0.038	17.798	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.957	-0.964	19.043	-0.248	-0.248	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.004	0.019	12.071	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.848	0.918	16.592	0.276	0.276	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.008	-0.011	18.178	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.023	-0.009	17.731	0.058	0.058	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.024	0.000	14.901	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.894	0.942	17.977	0.234	0.234	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.016	-0.010	21.372	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.043	-0.006	19.207	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.019	0.010	20.283	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.001	0.003	21.960	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.873	0.938	21.439	0.151	0.151	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.814	0.901	21.259	0.091	0.091	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.003	-0.013	23.273	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.000	0.001	26.960	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.070	-0.044	29.189	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.916	-0.967	25.910	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.767	0.894	28.217	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.840	-0.910	31.627	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.830	-0.895	32.965	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.036	-0.016	29.189	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.826	-0.896	33.666	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.014	-0.007	32.385	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.087	-0.045	32.249	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.901	-0.961	32.031	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.032	0.011	33.684	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.015	-0.003	33.970	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.032	0.004	32.098	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.020	0.003	34.717	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.010	-0.010	36.715	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.038	0.007	39.128	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.942	0.964	41.773	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.024	-0.004	42.637	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.001	0.029	38.836	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.060	0.006	36.164	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.089	-0.019	39.539	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.002	-0.069	41.827	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.008	-0.001	36.819	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.005	-0.005	37.472	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.041	0.044	32.300	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.865	-0.940	36.890	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.037	-0.021	39.951	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.051	-0.030	35.915	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.004	0.011	29.128	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.050	-0.043	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.840	-0.900	29.247	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.062	-0.027	31.861	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.002	-0.005	33.638	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.036	-0.005	35.515	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.787	-0.870	36.764	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.009	-0.007	37.040	0.003	0.003	0.000	0.000	0.000	0.000
91	A	159	TRP	0	-0.015	-0.021	36.075	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	160	THR	0	-0.009	0.011	41.527	0.001	0.001	0.000	0.000	0.000	0.000
93	A	161	PRO	0	-0.031	0.001	42.106	0.001	0.001	0.000	0.000	0.000	0.000
94	A	162	PRO	0	0.071	-0.013	38.825	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	163	ARG	1	0.777	0.870	39.159	0.042	0.042	0.000	0.000	0.000	0.000
96	A	164	TYR	0	0.017	0.011	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	165	PHE	0	-0.032	-0.001	32.989	0.001	0.001	0.000	0.000	0.000	0.000
98	A	166	ASN	0	0.011	-0.018	34.936	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	167	MET	0	-0.017	0.008	28.619	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	168	MET	0	0.016	0.021	32.302	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	169	PHE	0	-0.011	-0.002	30.059	0.002	0.002	0.000	0.000	0.000	0.000
102	A	170	GLN	0	-0.032	-0.010	35.338	0.003	0.003	0.000	0.000	0.000	0.000
103	A	171	ASP	-1	-0.903	-0.959	39.052	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	172	LEU	0	-0.033	-0.015	40.995	0.003	0.003	0.000	0.000	0.000	0.000
105	A	173	ARG	1	1.001	1.000	44.665	0.050	0.050	0.000	0.000	0.000	0.000
106	A	174	GLY	0	-0.016	-0.017	46.040	0.003	0.003	0.000	0.000	0.000	0.000
107	A	175	PRO	0	-0.012	-0.004	48.608	0.000	0.000	0.000	0.000	0.000	0.000
108	A	176	ARG	1	1.015	1.001	51.460	0.041	0.041	0.000	0.000	0.000	0.000
109	A	177	GLY	0	0.069	0.035	48.433	0.000	0.000	0.000	0.000	0.000	0.000
110	A	178	GLY	0	-0.023	-0.008	49.321	0.001	0.001	0.000	0.000	0.000	0.000
111	A	179	ARG	1	1.012	0.988	45.072	0.041	0.041	0.000	0.000	0.000	0.000
112	A	180	GLY	0	-0.002	-0.005	48.615	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	181	LEU	0	-0.065	-0.025	48.626	0.000	0.000	0.000	0.000	0.000	0.000
114	A	182	LEU	0	-0.027	0.007	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	183	ALA	0	-0.045	-0.015	41.482	0.002	0.002	0.000	0.000	0.000	0.000
116	A	184	TYR	0	0.008	-0.006	37.087	0.000	0.000	0.000	0.000	0.000	0.000
117	A	185	LEU	0	-0.011	0.017	33.542	0.000	0.000	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.834	0.911	29.793	0.103	0.103	0.000	0.000	0.000	0.000
119	A	187	PRO	0	0.015	0.005	30.550	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	188	GLU	-1	-0.823	-0.935	28.724	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	189	THR	0	-0.003	0.004	28.063	0.005	0.005	0.000	0.000	0.000	0.000
122	A	190	ALA	0	0.081	0.050	30.338	0.004	0.004	0.000	0.000	0.000	0.000
123	A	191	GLN	0	0.034	0.003	32.104	0.007	0.007	0.000	0.000	0.000	0.000
124	A	192	GLY	0	-0.022	0.000	34.548	0.004	0.004	0.000	0.000	0.000	0.000
125	A	193	ILE	0	0.009	0.011	31.118	0.003	0.003	0.000	0.000	0.000	0.000
126	A	194	PHE	0	0.031	0.014	33.307	0.004	0.004	0.000	0.000	0.000	0.000
127	A	195	VAL	0	-0.065	-0.030	37.908	0.004	0.004	0.000	0.000	0.000	0.000
128	A	196	ASN	0	-0.036	-0.028	38.442	0.004	0.004	0.000	0.000	0.000	0.000
129	A	197	PHE	0	0.042	0.038	39.359	0.001	0.001	0.000	0.000	0.000	0.000
130	A	198	LYS	1	0.842	0.902	41.026	0.034	0.034	0.000	0.000	0.000	0.000
131	A	199	ASN	0	0.002	-0.012	42.763	0.003	0.003	0.000	0.000	0.000	0.000
132	A	200	VAL	0	0.015	0.009	38.540	0.000	0.000	0.000	0.000	0.000	0.000
133	A	201	LEU	0	-0.032	0.002	41.691	0.001	0.001	0.000	0.000	0.000	0.000
134	A	202	ASP	-1	-0.858	-0.913	43.661	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.038	-0.025	43.848	0.001	0.001	0.000	0.000	0.000	0.000
136	A	204	THR	0	-0.018	-0.016	40.292	0.000	0.000	0.000	0.000	0.000	0.000
137	A	205	SER	0	-0.054	-0.014	43.644	0.002	0.002	0.000	0.000	0.000	0.000
138	A	206	ARG	1	0.818	0.895	37.212	0.047	0.047	0.000	0.000	0.000	0.000
139	A	207	LYS	1	0.914	0.962	42.258	0.030	0.030	0.000	0.000	0.000	0.000
140	A	208	LEU	0	-0.048	-0.037	39.660	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	209	GLY	0	0.016	0.065	37.202	0.002	0.002	0.000	0.000	0.000	0.000
142	A	210	PHE	0	-0.045	-0.062	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	211	GLY	0	0.053	0.031	33.133	0.001	0.001	0.000	0.000	0.000	0.000
144	A	212	ILE	0	-0.026	-0.008	33.134	0.000	0.000	0.000	0.000	0.000	0.000
145	A	213	ALA	0	0.013	0.005	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	214	GLN	0	0.009	-0.015	28.534	0.002	0.002	0.000	0.000	0.000	0.000
147	A	215	ILE	0	-0.013	-0.009	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	216	GLY	0	0.013	0.006	26.203	0.008	0.008	0.000	0.000	0.000	0.000
149	A	217	LYS	1	0.834	0.917	25.225	0.167	0.167	0.000	0.000	0.000	0.000
150	A	218	ALA	0	0.010	0.028	26.760	0.013	0.013	0.000	0.000	0.000	0.000
151	A	219	PHE	0	-0.029	-0.023	27.259	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	220	ARG	1	0.964	1.006	25.365	0.112	0.112	0.000	0.000	0.000	0.000
153	A	221	ASN	0	-0.043	-0.020	28.552	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	222	GLU	-1	-0.831	-0.945	25.071	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	223	ILE	0	0.036	0.028	28.426	0.000	0.000	0.000	0.000	0.000	0.000
156	A	224	THR	0	-0.023	-0.032	26.286	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	225	PRO	0	-0.057	-0.020	23.933	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	226	ARG	1	0.938	0.968	19.803	0.100	0.100	0.000	0.000	0.000	0.000
159	A	227	ASN	0	0.017	-0.018	15.774	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	228	PHE	0	0.075	0.028	13.494	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	229	ILE	0	0.045	0.024	14.954	0.033	0.033	0.000	0.000	0.000	0.000
162	A	230	PHE	0	-0.028	0.000	11.646	0.029	0.029	0.000	0.000	0.000	0.000
163	A	231	ARG	1	0.836	0.947	17.611	0.149	0.149	0.000	0.000	0.000	0.000
164	A	232	VAL	0	0.026	0.020	20.379	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	233	ARG	1	0.909	0.954	23.082	0.131	0.131	0.000	0.000	0.000	0.000
166	A	234	GLU	-1	-0.840	-0.896	25.212	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	235	PHE	0	-0.048	-0.021	21.788	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	236	GLU	-1	-0.784	-0.902	21.989	-0.195	-0.195	0.000	0.000	0.000	0.000
169	A	237	GLN	0	-0.012	-0.002	21.762	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	238	MET	0	-0.029	-0.012	18.447	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	239	GLU	-1	-0.799	-0.896	23.683	-0.096	-0.096	0.000	0.000	0.000	0.000
172	A	240	ILE	0	0.021	-0.002	26.098	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	241	GLU	-1	-0.832	-0.911	28.707	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	242	TYR	0	-0.032	-0.041	31.086	0.002	0.002	0.000	0.000	0.000	0.000
175	A	243	PHE	0	-0.013	-0.010	33.034	0.004	0.004	0.000	0.000	0.000	0.000
176	A	244	VAL	0	0.057	0.012	34.701	0.001	0.001	0.000	0.000	0.000	0.000
177	A	245	ARG	1	0.940	0.987	37.774	0.011	0.011	0.000	0.000	0.000	0.000
178	A	246	PRO	0	-0.013	-0.025	40.142	0.002	0.002	0.000	0.000	0.000	0.000
179	A	247	GLY	0	-0.008	0.008	40.356	0.001	0.001	0.000	0.000	0.000	0.000
180	A	248	GLU	-1	-0.905	-0.961	37.739	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	249	ASP	-1	-0.815	-0.885	35.576	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	250	GLU	-1	-0.847	-0.939	33.458	0.005	0.005	0.000	0.000	0.000	0.000
183	A	251	TYR	0	-0.052	-0.011	32.144	0.004	0.004	0.000	0.000	0.000	0.000
184	A	252	TRP	0	0.033	0.002	31.153	0.000	0.000	0.000	0.000	0.000	0.000
185	A	253	HIS	0	0.043	0.031	26.320	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	254	ARG	1	0.910	0.934	24.860	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	255	TYR	0	-0.008	0.017	26.100	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	256	TRP	0	0.063	0.004	25.269	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	257	VAL	0	-0.016	0.008	21.899	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	258	GLU	-1	-0.906	-0.953	21.372	0.020	0.020	0.000	0.000	0.000	0.000
191	A	259	GLU	-1	-0.910	-0.941	21.024	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	260	ARG	1	0.881	0.926	19.487	0.106	0.106	0.000	0.000	0.000	0.000
193	A	261	LEU	0	-0.043	-0.007	15.923	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	262	LYS	1	0.932	0.969	16.230	0.015	0.015	0.000	0.000	0.000	0.000
195	A	263	TRP	0	0.031	0.008	16.968	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	264	TRP	0	0.002	-0.037	13.472	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	265	GLN	0	0.015	0.007	12.336	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	266	GLU	-1	-0.899	-0.916	13.051	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	267	MET	0	-0.099	-0.054	13.675	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	268	GLY	0	-0.056	-0.036	10.395	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	269	LEU	0	-0.018	0.019	7.863	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	270	SER	0	0.005	-0.001	5.624	0.131	0.131	0.000	0.000	0.000	0.000
203	A	271	ARG	1	0.872	0.919	8.250	-0.162	-0.162	0.000	0.000	0.000	0.000
204	A	272	GLU	-1	-0.871	-0.926	7.745	0.449	0.449	0.000	0.000	0.000	0.000
205	A	273	ASN	0	-0.054	-0.035	4.261	0.215	0.281	-0.001	-0.005	-0.060	0.000
206	A	274	LEU	0	0.007	0.014	8.197	-0.115	-0.115	0.000	0.000	0.000	0.000
207	A	275	VAL	0	-0.036	-0.029	11.612	0.057	0.057	0.000	0.000	0.000	0.000
208	A	276	PRO	0	-0.023	-0.003	14.501	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	277	TYR	0	0.015	0.013	18.097	0.015	0.015	0.000	0.000	0.000	0.000
210	A	278	GLN	0	0.016	0.011	20.083	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	279	GLN	0	-0.029	-0.023	23.614	0.008	0.008	0.000	0.000	0.000	0.000
212	A	280	PRO	0	-0.030	0.010	25.710	0.001	0.001	0.000	0.000	0.000	0.000
213	A	281	PRO	0	0.047	-0.012	28.661	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	282	GLU	-1	-0.935	-0.959	30.641	0.017	0.017	0.000	0.000	0.000	0.000
215	A	283	SER	0	-0.063	-0.042	27.124	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	284	SER	0	-0.013	0.014	29.237	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	285	ALA	0	0.021	0.018	30.672	0.001	0.001	0.000	0.000	0.000	0.000
218	A	286	HIS	0	-0.011	-0.026	32.740	0.000	0.000	0.000	0.000	0.000	0.000
219	A	287	TYR	0	-0.022	-0.004	32.514	0.002	0.002	0.000	0.000	0.000	0.000
220	A	288	ALA	0	-0.017	-0.002	31.005	0.000	0.000	0.000	0.000	0.000	0.000
221	A	289	LYS	1	0.817	0.903	32.789	0.005	0.005	0.000	0.000	0.000	0.000
222	A	290	ALA	0	0.027	0.007	29.598	0.005	0.005	0.000	0.000	0.000	0.000
223	A	291	THR	0	-0.051	-0.029	25.740	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	292	VAL	0	0.007	0.010	20.956	0.010	0.010	0.000	0.000	0.000	0.000
225	A	293	ASP	-1	-0.824	-0.890	19.228	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	294	ILE	0	-0.040	-0.028	14.655	0.023	0.023	0.000	0.000	0.000	0.000
227	A	295	LEU	0	-0.022	-0.015	13.962	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	296	TYR	0	0.002	-0.034	5.323	0.012	0.012	0.000	0.000	0.000	0.000
229	A	297	ARG	1	0.921	0.953	6.644	-0.457	-0.457	0.000	0.000	0.000	0.000
230	A	298	PHE	0	0.013	0.010	6.082	0.000	0.000	0.000	0.000	0.000	0.000
231	A	299	PRO	0	-0.015	0.001	5.348	0.162	0.162	0.000	0.000	0.000	0.000
232	A	300	HIS	0	-0.044	-0.027	7.258	0.081	0.081	0.000	0.000	0.000	0.000
233	A	301	GLY	0	0.016	0.015	9.810	0.046	0.046	0.000	0.000	0.000	0.000
234	A	302	SER	0	-0.037	-0.019	10.660	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	303	LEU	0	-0.045	-0.012	12.144	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	304	GLU	-1	-0.884	-0.950	13.654	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	305	LEU	0	-0.090	-0.032	11.938	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	306	GLU	-1	-0.813	-0.908	15.738	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.086	0.062	18.981	0.016	0.016	0.000	0.000	0.000	0.000
240	A	308	ILE	0	-0.034	-0.015	21.165	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	309	ALA	0	0.027	0.005	24.680	0.012	0.012	0.000	0.000	0.000	0.000
242	A	310	GLN	0	-0.013	-0.010	27.885	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	311	ARG	1	0.844	0.876	30.370	0.053	0.053	0.000	0.000	0.000	0.000
244	A	312	THR	0	0.009	0.005	33.922	0.001	0.001	0.000	0.000	0.000	0.000
245	A	313	ASP	-1	-0.762	-0.892	37.190	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	314	PHE	0	-0.006	0.005	36.369	0.000	0.000	0.000	0.000	0.000	0.000
247	A	315	ASP	-1	-0.815	-0.864	35.286	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	316	LEU	0	0.031	-0.001	38.133	0.000	0.000	0.000	0.000	0.000	0.000
249	A	317	GLY	0	0.013	0.008	40.762	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	SER	0	-0.051	-0.043	40.598	0.001	0.001	0.000	0.000	0.000	0.000
251	A	319	HIS	0	-0.057	-0.017	38.881	0.001	0.001	0.000	0.000	0.000	0.000
252	A	320	THR	0	-0.016	0.014	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	321	LYS	1	0.933	0.984	46.522	0.027	0.027	0.000	0.000	0.000	0.000
254	A	322	ASP	-1	-0.828	-0.935	50.288	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	323	GLN	0	0.056	0.017	46.478	0.002	0.002	0.000	0.000	0.000	0.000
256	A	324	GLU	-1	-0.883	-0.932	50.084	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	325	ALA	0	-0.015	0.001	52.598	0.001	0.001	0.000	0.000	0.000	0.000
258	A	326	LEU	0	-0.093	-0.045	48.147	0.001	0.001	0.000	0.000	0.000	0.000
259	A	327	GLY	0	-0.014	-0.013	49.347	0.000	0.000	0.000	0.000	0.000	0.000
260	A	328	ILE	0	-0.031	-0.005	44.018	0.000	0.000	0.000	0.000	0.000	0.000
261	A	329	THR	0	-0.058	-0.020	42.184	0.002	0.002	0.000	0.000	0.000	0.000
262	A	330	ALA	0	0.032	0.033	40.058	0.001	0.001	0.000	0.000	0.000	0.000
263	A	331	ARG	1	0.931	0.978	40.810	0.024	0.024	0.000	0.000	0.000	0.000
264	A	332	VAL	0	0.010	-0.012	42.218	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	333	LEU	0	-0.035	-0.019	43.601	0.002	0.002	0.000	0.000	0.000	0.000
266	A	334	ARG	1	0.904	0.957	46.140	0.019	0.019	0.000	0.000	0.000	0.000
267	A	335	ASN	0	0.018	-0.006	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	336	GLU	-1	-0.963	-0.982	49.091	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	337	HIS	0	-0.022	0.021	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	338	SER	0	-0.025	0.003	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	339	THR	0	0.020	-0.005	49.255	0.001	0.001	0.000	0.000	0.000	0.000
272	A	340	GLN	0	-0.052	-0.024	46.648	0.001	0.001	0.000	0.000	0.000	0.000
273	A	341	ARG	1	0.833	0.914	48.869	0.022	0.022	0.000	0.000	0.000	0.000
274	A	342	LEU	0	-0.027	-0.009	42.459	0.000	0.000	0.000	0.000	0.000	0.000
275	A	343	ALA	0	0.006	0.002	44.660	0.001	0.001	0.000	0.000	0.000	0.000
276	A	344	TYR	0	0.032	0.015	44.390	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	345	ARG	1	0.929	0.953	46.507	0.020	0.020	0.000	0.000	0.000	0.000
278	A	346	ASP	-1	-0.901	-0.956	49.221	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	347	PRO	0	-0.127	-0.021	48.258	0.000	0.000	0.000	0.000	0.000	0.000
280	A	348	GLU	-1	-0.923	-0.960	49.322	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	349	THR	0	0.032	-0.001	51.848	0.000	0.000	0.000	0.000	0.000	0.000
282	A	350	GLY	0	0.055	0.011	54.069	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	351	LYS	1	0.856	0.937	50.720	0.012	0.012	0.000	0.000	0.000	0.000
284	A	352	TRP	0	0.056	0.013	49.492	0.000	0.000	0.000	0.000	0.000	0.000
285	A	353	PHE	0	-0.056	-0.043	43.207	0.002	0.002	0.000	0.000	0.000	0.000
286	A	354	VAL	0	0.061	0.032	41.969	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	355	PRO	0	-0.047	-0.022	39.988	0.002	0.002	0.000	0.000	0.000	0.000
288	A	356	TYR	0	0.015	-0.001	36.926	0.000	0.000	0.000	0.000	0.000	0.000
289	A	357	VAL	0	-0.009	0.005	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	358	ILE	0	-0.057	-0.019	28.879	0.002	0.002	0.000	0.000	0.000	0.000
291	A	359	GLU	-1	-0.903	-0.968	27.768	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	360	PRO	0	-0.028	0.006	24.084	0.000	0.000	0.000	0.000	0.000	0.000
293	A	361	SER	0	0.010	0.006	23.763	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	362	ALA	0	0.032	0.011	18.799	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	363	GLY	0	0.042	0.021	18.782	0.004	0.004	0.000	0.000	0.000	0.000
296	A	364	VAL	0	-0.028	-0.033	17.343	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	365	ASP	-1	-0.783	-0.900	16.360	-0.308	-0.308	0.000	0.000	0.000	0.000
298	A	366	ARG	1	0.881	0.939	14.298	0.129	0.129	0.000	0.000	0.000	0.000
299	A	367	GLY	0	0.083	0.039	12.527	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	368	VAL	0	-0.033	-0.018	11.701	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	369	LEU	0	0.005	-0.012	9.471	-0.132	-0.132	0.000	0.000	0.000	0.000
302	A	370	ALA	0	0.009	0.011	8.374	-0.223	-0.223	0.000	0.000	0.000	0.000
303	A	371	LEU	0	-0.001	-0.005	6.840	-0.232	-0.232	0.000	0.000	0.000	0.000
304	A	372	LEU	0	-0.053	-0.022	6.913	-0.277	-0.277	0.000	0.000	0.000	0.000
305	A	373	ALA	0	-0.018	-0.012	5.043	-0.722	-0.661	-0.001	-0.014	-0.046	0.000
306	A	374	GLU	-1	-0.769	-0.872	2.695	-4.219	-2.547	0.912	-1.228	-1.356	-0.012
307	A	375	ALA	0	0.006	0.009	2.691	-4.411	-2.389	0.984	-1.346	-1.660	-0.015
308	A	376	PHE	0	-0.025	-0.020	3.774	0.024	0.725	0.004	-0.272	-0.432	0.000
309	A	377	THR	0	-0.002	0.012	1.797	-2.920	-10.538	16.873	-5.417	-3.838	-0.014
310	A	378	ARG	1	0.762	0.832	3.419	0.874	1.117	0.023	-0.056	-0.210	0.000
311	A	379	GLU	-1	-0.887	-0.944	6.771	0.528	0.528	0.000	0.000	0.000	0.000
312	A	380	GLU	-1	-0.929	-0.963	9.183	0.132	0.132	0.000	0.000	0.000	0.000
313	A	381	LEU	0	-0.028	-0.023	12.588	0.011	0.011	0.000	0.000	0.000	0.000
314	A	382	PRO	0	-0.011	-0.002	15.547	0.008	0.008	0.000	0.000	0.000	0.000
315	A	383	ASN	0	-0.065	-0.045	18.901	0.008	0.008	0.000	0.000	0.000	0.000
316	A	384	GLY	0	0.026	0.020	18.556	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	385	GLU	-1	-0.944	-0.959	16.940	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	386	GLU	-1	-0.773	-0.850	11.120	-0.252	-0.252	0.000	0.000	0.000	0.000
319	A	387	ARG	1	0.697	0.852	10.321	0.147	0.147	0.000	0.000	0.000	0.000
320	A	388	ILE	0	0.004	0.009	7.737	0.006	0.006	0.000	0.000	0.000	0.000
321	A	389	VAL	0	-0.026	-0.033	7.261	0.199	0.199	0.000	0.000	0.000	0.000
322	A	390	LEU	0	-0.011	0.011	6.294	-0.462	-0.462	0.000	0.000	0.000	0.000
323	A	391	LYS	1	0.952	0.971	5.474	0.580	0.580	0.000	0.000	0.000	0.000
324	A	392	LEU	0	0.006	0.002	7.278	-0.033	-0.033	0.000	0.000	0.000	0.000
325	A	393	LYS	1	0.921	0.969	9.650	0.367	0.367	0.000	0.000	0.000	0.000
326	A	394	PRO	0	0.061	0.019	12.021	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	395	GLN	0	-0.005	-0.019	15.072	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	396	LEU	0	-0.006	-0.006	13.412	0.028	0.028	0.000	0.000	0.000	0.000
329	A	397	ALA	0	-0.005	0.019	14.487	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	398	PRO	0	-0.004	0.008	14.639	0.068	0.068	0.000	0.000	0.000	0.000
331	A	399	ILE	0	-0.048	-0.040	17.444	0.053	0.053	0.000	0.000	0.000	0.000
332	A	400	LYS	1	0.852	0.933	17.934	0.267	0.267	0.000	0.000	0.000	0.000
333	A	401	VAL	0	0.016	0.015	19.534	0.002	0.002	0.000	0.000	0.000	0.000
334	A	402	ALA	0	0.010	0.011	21.076	0.000	0.000	0.000	0.000	0.000	0.000
335	A	403	VAL	0	-0.008	-0.001	22.786	0.011	0.011	0.000	0.000	0.000	0.000
336	A	404	ILE	0	-0.032	-0.038	22.194	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	405	PRO	0	-0.014	0.025	26.837	0.010	0.010	0.000	0.000	0.000	0.000
338	A	406	LEU	0	0.017	-0.007	28.738	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	407	VAL	0	-0.047	-0.027	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	408	LYS	1	0.902	0.923	28.360	0.124	0.124	0.000	0.000	0.000	0.000
341	A	409	ASN	0	0.021	0.022	33.897	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	410	ARG	1	0.884	0.939	37.258	0.057	0.057	0.000	0.000	0.000	0.000
343	A	411	PRO	0	0.053	0.038	37.476	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	412	GLU	-1	-0.740	-0.887	39.212	-0.059	-0.059	0.000	0.000	0.000	0.000
345	A	413	ILE	0	-0.016	0.004	33.919	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	414	THR	0	0.024	-0.004	34.025	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	415	GLU	-1	-0.956	-0.978	34.818	-0.072	-0.072	0.000	0.000	0.000	0.000
348	A	416	TYR	0	-0.034	-0.020	33.647	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	417	ALA	0	0.019	0.013	30.958	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	418	LYS	1	0.895	0.949	31.878	0.101	0.101	0.000	0.000	0.000	0.000
351	A	419	ARG	1	0.936	0.974	33.452	0.064	0.064	0.000	0.000	0.000	0.000
352	A	420	LEU	0	0.031	0.026	29.842	0.000	0.000	0.000	0.000	0.000	0.000
353	A	421	LYS	1	0.935	0.962	28.230	0.137	0.137	0.000	0.000	0.000	0.000
354	A	422	ALA	0	-0.031	-0.017	29.921	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	423	ARG	1	0.887	0.933	32.546	0.068	0.068	0.000	0.000	0.000	0.000
356	A	424	LEU	0	0.022	-0.002	26.789	0.000	0.000	0.000	0.000	0.000	0.000
357	A	425	LEU	0	-0.053	-0.023	27.465	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	426	ALA	0	0.004	-0.002	29.180	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	427	LEU	0	-0.050	-0.009	27.985	0.006	0.006	0.000	0.000	0.000	0.000
360	A	428	GLY	0	-0.006	0.004	28.573	0.003	0.003	0.000	0.000	0.000	0.000
361	A	429	LEU	0	-0.014	-0.010	23.610	0.000	0.000	0.000	0.000	0.000	0.000
362	A	430	GLY	0	0.035	0.008	22.637	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	431	ARG	1	0.972	0.987	22.413	0.239	0.239	0.000	0.000	0.000	0.000
364	A	432	VAL	0	0.043	0.047	22.757	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	433	LEU	0	-0.053	-0.044	22.544	0.006	0.006	0.000	0.000	0.000	0.000
366	A	434	TYR	0	-0.005	-0.009	25.272	0.006	0.006	0.000	0.000	0.000	0.000
367	A	435	GLU	-1	-0.823	-0.905	22.798	-0.239	-0.239	0.000	0.000	0.000	0.000
368	A	436	ASP	-1	-0.894	-0.959	26.326	-0.134	-0.134	0.000	0.000	0.000	0.000
369	A	437	THR	0	0.025	0.019	24.728	0.007	0.007	0.000	0.000	0.000	0.000
370	A	438	GLY	0	-0.031	-0.017	27.220	0.006	0.006	0.000	0.000	0.000	0.000
371	A	439	ASN	0	0.008	-0.010	25.219	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	440	ILE	0	0.079	0.043	24.118	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	441	GLY	0	0.057	0.031	22.258	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	442	LYS	1	0.934	0.967	20.601	0.210	0.210	0.000	0.000	0.000	0.000
375	A	443	ALA	0	-0.009	-0.003	20.004	-0.033	-0.033	0.000	0.000	0.000	0.000
376	A	444	TYR	0	0.070	0.028	18.341	-0.035	-0.035	0.000	0.000	0.000	0.000
377	A	445	ARG	1	0.932	0.995	12.570	0.345	0.345	0.000	0.000	0.000	0.000
378	A	446	ARG	1	0.871	0.891	15.131	0.231	0.231	0.000	0.000	0.000	0.000
379	A	447	HIS	0	-0.002	-0.023	15.807	-0.072	-0.072	0.000	0.000	0.000	0.000
380	A	448	ASP	-1	-0.736	-0.828	11.783	-0.383	-0.383	0.000	0.000	0.000	0.000
381	A	449	GLU	-1	-0.806	-0.867	11.080	-0.720	-0.720	0.000	0.000	0.000	0.000
382	A	450	VAL	0	-0.083	-0.028	11.432	-0.120	-0.120	0.000	0.000	0.000	0.000
383	A	451	GLY	0	0.030	0.022	11.492	0.020	0.020	0.000	0.000	0.000	0.000
384	A	452	THR	0	-0.093	-0.047	12.119	0.045	0.045	0.000	0.000	0.000	0.000
385	A	453	PRO	0	0.016	0.006	14.809	0.007	0.007	0.000	0.000	0.000	0.000
386	A	454	PHE	0	0.059	0.025	15.750	0.034	0.034	0.000	0.000	0.000	0.000
387	A	455	ALA	0	0.007	0.007	19.117	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	456	VAL	0	0.019	0.014	21.346	0.018	0.018	0.000	0.000	0.000	0.000
389	A	457	THR	0	-0.056	-0.011	24.384	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	458	VAL	0	0.006	-0.001	27.100	0.009	0.009	0.000	0.000	0.000	0.000
391	A	459	ASP	-1	-0.806	-0.895	30.937	-0.065	-0.065	0.000	0.000	0.000	0.000
392	A	460	TYR	0	0.033	-0.017	33.397	0.001	0.001	0.000	0.000	0.000	0.000
393	A	461	ASP	-1	-0.852	-0.924	35.335	-0.040	-0.040	0.000	0.000	0.000	0.000
394	A	462	THR	0	-0.003	0.011	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	463	ILE	0	-0.076	-0.016	35.581	0.001	0.001	0.000	0.000	0.000	0.000
396	A	464	GLY	0	0.041	-0.003	38.600	0.002	0.002	0.000	0.000	0.000	0.000
397	A	465	GLN	0	-0.114	-0.034	40.467	0.003	0.003	0.000	0.000	0.000	0.000
398	A	466	SER	0	0.030	0.034	39.804	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	467	LYS	1	0.933	0.952	38.294	0.034	0.034	0.000	0.000	0.000	0.000
400	A	468	ASP	-1	-0.873	-0.936	42.561	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	469	GLY	0	0.018	0.016	44.627	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	THR	0	-0.115	-0.044	43.306	0.000	0.000	0.000	0.000	0.000	0.000
403	A	471	THR	0	0.044	0.005	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	472	ARG	1	0.965	0.976	39.265	0.020	0.020	0.000	0.000	0.000	0.000
405	A	473	LEU	0	-0.015	-0.021	35.397	0.000	0.000	0.000	0.000	0.000	0.000
406	A	474	LYS	1	0.933	0.999	36.846	0.043	0.043	0.000	0.000	0.000	0.000
407	A	475	ASP	-1	-0.884	-0.937	36.063	-0.052	-0.052	0.000	0.000	0.000	0.000
408	A	476	THR	0	0.008	0.011	32.994	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	477	VAL	0	-0.003	-0.015	28.787	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	478	THR	0	-0.035	-0.015	26.123	0.007	0.007	0.000	0.000	0.000	0.000
411	A	479	VAL	0	0.031	-0.006	22.178	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	480	ARG	1	0.842	0.892	15.243	0.235	0.235	0.000	0.000	0.000	0.000
413	A	481	ASP	-1	-0.879	-0.948	15.532	-0.172	-0.172	0.000	0.000	0.000	0.000
414	A	482	ARG	1	0.768	0.908	10.664	0.572	0.572	0.000	0.000	0.000	0.000
415	A	483	ASP	-1	-0.859	-0.941	10.409	-0.399	-0.399	0.000	0.000	0.000	0.000
416	A	484	THR	0	0.035	0.015	12.353	0.035	0.035	0.000	0.000	0.000	0.000
417	A	485	MET	0	-0.034	-0.010	14.235	0.017	0.017	0.000	0.000	0.000	0.000
418	A	486	GLU	-1	-0.924	-0.954	16.746	0.000	0.000	0.000	0.000	0.000	0.000
419	A	487	GLN	0	-0.059	-0.041	19.972	-0.039	-0.039	0.000	0.000	0.000	0.000
420	A	488	ILE	0	0.037	0.037	22.939	0.012	0.012	0.000	0.000	0.000	0.000
421	A	489	ARG	1	0.812	0.858	25.936	0.043	0.043	0.000	0.000	0.000	0.000
422	A	490	LEU	0	0.002	0.012	26.459	0.006	0.006	0.000	0.000	0.000	0.000
423	A	491	HIS	0	0.033	0.017	30.541	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	492	VAL	0	-0.005	-0.015	31.670	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	493	ASP	-1	-0.873	-0.956	31.849	-0.054	-0.054	0.000	0.000	0.000	0.000
426	A	494	GLU	-1	-0.913	-0.952	30.828	-0.035	-0.035	0.000	0.000	0.000	0.000
427	A	495	LEU	0	-0.035	-0.014	26.009	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	496	GLU	-1	-0.843	-0.903	27.251	-0.077	-0.077	0.000	0.000	0.000	0.000
429	A	497	GLY	0	0.026	0.008	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	498	PHE	0	-0.003	0.005	21.499	0.001	0.001	0.000	0.000	0.000	0.000
431	A	499	LEU	0	0.012	-0.011	22.685	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	500	ARG	1	0.907	0.964	23.311	0.070	0.070	0.000	0.000	0.000	0.000
433	A	501	GLU	-1	-0.905	-0.956	23.664	-0.049	-0.049	0.000	0.000	0.000	0.000
434	A	502	ARG	1	0.915	0.966	18.443	0.069	0.069	0.000	0.000	0.000	0.000
435	A	503	LEU	0	-0.044	-0.019	18.704	-0.024	-0.024	0.000	0.000	0.000	0.000
436	A	504	ARG	1	0.888	0.968	20.786	0.051	0.051	0.000	0.000	0.000	0.000
437	A	505	TRP	0	0.052	0.025	17.744	0.000	0.000	0.000	0.000	0.000	0.000

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