FMO DATABASE

FMODB ID: 764JK

Calculation Name: 3TCH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCH

Chain ID: A

ChEMBL ID:

UniProt ID: P23843

Base Structure: X-ray

Registration Date: 2023-09-23

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	516
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10671716.332889
FMO2-HF: Nuclear repulsion	10468778.122189
FMO2-HF: Total energy	-202938.2107
FMO2-MP2: Total energy	-203538.338887

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:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
-13.4	-27.506	45.358	-17.174	-14.078	-0.097

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.044

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	29	VAL	0	-0.049	-0.027	3.411	-0.112	1.403	0.020	-0.608	-0.927	0.003
4	A	30	PRO	0	-0.007	0.005	4.881	0.049	0.096	-0.001	-0.004	-0.042	0.000
5	A	31	ALA	0	0.039	0.001	8.328	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	32	GLY	0	-0.014	-0.008	11.481	0.041	0.041	0.000	0.000	0.000	0.000
7	A	33	VAL	0	0.001	0.017	8.292	0.034	0.034	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.034	-0.008	10.699	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	35	LEU	0	0.022	0.003	5.995	0.045	0.045	0.000	0.000	0.000	0.000
10	A	36	ALA	0	-0.052	-0.040	10.082	0.046	0.046	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.914	-0.945	11.401	-0.312	-0.312	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.919	0.969	13.354	0.247	0.247	0.000	0.000	0.000	0.000
13	A	39	GLN	0	0.000	-0.014	7.848	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	40	THR	0	0.006	-0.005	10.320	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.003	0.010	8.839	0.012	0.012	0.000	0.000	0.000	0.000
16	A	42	VAL	0	-0.005	0.003	11.952	0.007	0.007	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.971	0.985	10.729	0.030	0.030	0.000	0.000	0.000	0.000
18	A	44	ASN	0	-0.069	-0.053	15.636	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	45	ASN	0	-0.004	-0.020	18.004	0.019	0.019	0.000	0.000	0.000	0.000
20	A	46	GLY	0	-0.023	-0.002	19.528	0.012	0.012	0.000	0.000	0.000	0.000
21	A	47	SER	0	-0.059	-0.037	23.077	0.003	0.003	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.825	-0.917	23.571	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	49	VAL	0	-0.044	-0.012	20.865	0.006	0.006	0.000	0.000	0.000	0.000
24	A	50	GLN	0	0.017	0.002	24.276	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	51	SER	0	-0.032	-0.028	24.997	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.004	-0.001	19.659	0.002	0.002	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.763	-0.877	20.900	0.062	0.062	0.000	0.000	0.000	0.000
28	A	54	PRO	0	0.045	0.014	19.428	0.001	0.001	0.000	0.000	0.000	0.000
29	A	55	HIS	0	0.006	0.014	21.829	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	56	LYS	1	0.821	0.907	25.066	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.050	0.000	20.239	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.907	-0.970	24.438	0.066	0.066	0.000	0.000	0.000	0.000
33	A	59	GLY	0	0.008	0.019	23.891	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	60	VAL	0	0.018	0.008	19.037	0.005	0.005	0.000	0.000	0.000	0.000
35	A	61	PRO	0	0.010	0.012	19.166	0.006	0.006	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.689	-0.855	19.149	0.038	0.038	0.000	0.000	0.000	0.000
37	A	63	SER	0	-0.004	-0.015	18.030	0.006	0.006	0.000	0.000	0.000	0.000
38	A	64	ASN	0	-0.055	-0.040	14.850	0.053	0.053	0.000	0.000	0.000	0.000
39	A	65	ILE	0	0.015	0.017	13.890	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	66	SER	0	-0.005	-0.005	14.765	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.882	0.938	11.582	-0.268	-0.268	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.769	-0.832	9.724	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.051	-0.016	11.274	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	70	PHE	0	-0.010	-0.023	14.050	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.792	-0.851	9.796	0.765	0.765	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.075	0.034	13.655	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.004	0.002	15.007	0.051	0.051	0.000	0.000	0.000	0.000
48	A	74	LEU	0	-0.018	-0.005	14.515	0.034	0.034	0.000	0.000	0.000	0.000
49	A	75	VAL	0	-0.024	-0.016	9.251	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.006	-0.002	11.807	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	77	ASP	-1	-0.834	-0.926	8.485	0.952	0.952	0.000	0.000	0.000	0.000
52	A	78	LEU	0	0.007	-0.014	4.910	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	79	ASP	-1	-0.969	-0.982	8.694	0.297	0.297	0.000	0.000	0.000	0.000
54	A	80	GLY	0	-0.020	-0.017	11.659	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	81	HIS	1	0.815	0.918	13.086	-0.469	-0.469	0.000	0.000	0.000	0.000
56	A	82	PRO	0	0.017	0.013	13.013	0.097	0.097	0.000	0.000	0.000	0.000
57	A	83	ALA	0	0.013	0.014	11.054	0.000	0.000	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.018	-0.003	11.739	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	85	GLY	0	0.017	0.041	11.103	0.203	0.203	0.000	0.000	0.000	0.000
60	A	86	VAL	0	0.028	0.009	12.652	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	87	ALA	0	-0.037	-0.016	15.109	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.970	-0.992	15.163	0.331	0.331	0.000	0.000	0.000	0.000
63	A	89	SER	0	-0.039	-0.021	16.217	0.011	0.011	0.000	0.000	0.000	0.000
64	A	90	TRP	0	0.017	-0.001	15.988	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.878	-0.924	22.118	0.166	0.166	0.000	0.000	0.000	0.000
66	A	92	ASN	0	-0.004	-0.007	25.486	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	93	LYS	1	0.960	0.987	28.578	-0.101	-0.101	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.874	-0.945	32.353	0.091	0.091	0.000	0.000	0.000	0.000
69	A	95	ALA	0	-0.006	0.003	30.024	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	96	LYS	1	0.949	0.965	31.082	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.005	0.013	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	98	TRP	0	-0.017	-0.009	24.128	0.011	0.011	0.000	0.000	0.000	0.000
73	A	99	THR	0	0.013	0.009	25.983	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	100	PHE	0	-0.019	-0.024	20.602	0.019	0.019	0.000	0.000	0.000	0.000
75	A	101	HIS	0	-0.017	-0.015	21.212	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.033	-0.019	18.934	0.038	0.038	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.894	0.961	12.709	-0.533	-0.533	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.945	0.949	17.654	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.945	-0.967	15.042	0.165	0.165	0.000	0.000	0.000	0.000
80	A	106	ALA	0	-0.015	0.006	14.973	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	107	LYS	1	0.920	0.953	15.206	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	108	TRP	0	0.055	0.026	15.588	0.014	0.014	0.000	0.000	0.000	0.000
83	A	109	SER	0	-0.031	-0.013	16.597	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.878	-0.913	17.756	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	111	GLY	0	-0.056	-0.033	19.388	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	112	THR	0	-0.091	-0.059	20.386	0.012	0.012	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.006	-0.010	20.269	0.004	0.004	0.000	0.000	0.000	0.000
88	A	114	VAL	0	-0.016	0.012	16.929	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.012	-0.007	20.098	0.010	0.010	0.000	0.000	0.000	0.000
90	A	116	ALA	0	0.026	-0.001	22.857	0.009	0.009	0.000	0.000	0.000	0.000
91	A	117	GLN	0	0.024	0.000	24.551	0.000	0.000	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.803	-0.893	22.513	0.083	0.083	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.004	0.007	17.915	0.001	0.001	0.000	0.000	0.000	0.000
94	A	120	VAL	0	0.009	0.025	23.983	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.041	-0.022	26.316	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	122	SER	0	0.002	-0.021	23.757	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	123	TRP	0	-0.006	-0.027	21.959	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	124	GLN	0	0.014	0.007	26.918	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	125	ARG	1	0.826	0.900	26.243	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	126	SER	0	-0.036	-0.002	25.668	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	127	VAL	0	0.005	-0.004	28.079	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.833	-0.923	31.275	0.046	0.046	0.000	0.000	0.000	0.000
103	A	129	PRO	0	0.029	0.021	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.106	-0.055	35.930	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	131	THR	0	-0.075	-0.048	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.029	0.000	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.022	0.018	27.173	0.001	0.001	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.007	0.009	27.654	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	TYR	0	-0.002	-0.010	23.802	0.005	0.005	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.023	0.031	27.643	0.008	0.008	0.000	0.000	0.000	0.000
111	A	137	SER	0	0.018	-0.016	30.077	0.002	0.002	0.000	0.000	0.000	0.000
112	A	138	TYR	0	-0.037	-0.021	21.814	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	LEU	0	0.045	0.000	24.642	0.007	0.007	0.000	0.000	0.000	0.000
114	A	140	GLN	0	-0.064	-0.045	27.840	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	TYR	0	-0.119	-0.106	26.762	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	142	GLY	0	-0.008	-0.015	28.333	0.004	0.004	0.000	0.000	0.000	0.000
117	A	143	HIS	1	0.912	0.960	29.098	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	144	ILE	0	0.043	0.039	27.469	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.004	-0.011	31.934	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	146	GLY	0	0.053	0.011	34.950	0.001	0.001	0.000	0.000	0.000	0.000
121	A	147	ILE	0	0.006	0.004	30.872	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	148	ASP	-1	-0.852	-0.902	35.063	0.073	0.073	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.915	-0.972	37.693	0.048	0.048	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.068	-0.014	34.921	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.030	-0.004	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.976	-0.985	36.375	0.049	0.049	0.000	0.000	0.000	0.000
127	A	153	GLY	0	-0.021	-0.009	39.153	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.859	0.937	40.663	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.907	0.959	40.303	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.006	0.014	39.459	0.001	0.001	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.072	0.020	33.187	0.002	0.002	0.000	0.000	0.000	0.000
132	A	158	THR	0	-0.041	-0.024	34.560	0.004	0.004	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.912	-0.953	36.199	0.054	0.054	0.000	0.000	0.000	0.000
134	A	160	LEU	0	-0.058	-0.014	29.819	0.003	0.003	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.015	0.018	33.361	0.000	0.000	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.047	-0.031	27.082	0.010	0.010	0.000	0.000	0.000	0.000
137	A	163	LYS	1	0.945	0.969	29.812	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.026	0.013	28.343	0.009	0.009	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.052	-0.017	28.984	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.835	-0.906	27.311	0.095	0.095	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.891	-0.957	25.663	0.077	0.077	0.000	0.000	0.000	0.000
142	A	168	HIS	0	-0.050	-0.019	22.612	0.003	0.003	0.000	0.000	0.000	0.000
143	A	169	THR	0	-0.011	-0.015	23.336	0.023	0.023	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.034	-0.016	23.424	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	171	GLU	-1	-0.932	-0.967	25.938	0.107	0.107	0.000	0.000	0.000	0.000
146	A	172	VAL	0	-0.014	-0.012	25.860	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	173	THR	0	-0.033	-0.013	29.096	0.001	0.001	0.000	0.000	0.000	0.000
148	A	174	LEU	0	-0.014	-0.004	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.076	-0.048	33.097	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	176	GLU	-1	-0.993	-1.003	34.710	0.084	0.084	0.000	0.000	0.000	0.000
151	A	177	PRO	0	-0.020	-0.016	33.387	0.005	0.005	0.000	0.000	0.000	0.000
152	A	178	VAL	0	0.033	0.023	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	179	PRO	0	0.011	-0.001	28.426	0.010	0.010	0.000	0.000	0.000	0.000
154	A	180	TYR	0	0.028	0.009	24.498	0.012	0.012	0.000	0.000	0.000	0.000
155	A	181	PHE	0	0.046	0.027	24.015	0.016	0.016	0.000	0.000	0.000	0.000
156	A	182	TYR	0	0.049	0.008	19.301	0.013	0.013	0.000	0.000	0.000	0.000
157	A	183	LYS	1	0.798	0.884	19.451	-0.227	-0.227	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.044	-0.005	19.687	0.016	0.016	0.000	0.000	0.000	0.000
159	A	185	LEU	0	-0.001	0.005	19.291	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	186	VAL	0	-0.019	0.010	15.011	0.021	0.021	0.000	0.000	0.000	0.000
161	A	187	HIS	0	0.011	0.047	16.069	0.008	0.008	0.000	0.000	0.000	0.000
162	A	188	PRO	0	0.057	0.030	17.021	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	189	SER	0	-0.016	-0.021	18.297	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.072	-0.052	19.556	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	191	SER	0	0.005	0.005	17.103	0.026	0.026	0.000	0.000	0.000	0.000
166	A	192	PRO	0	-0.049	-0.005	17.491	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.013	-0.025	19.768	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	194	PRO	0	0.036	0.026	21.475	0.002	0.002	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.958	0.976	24.025	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	196	ALA	0	0.013	0.006	27.551	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.036	0.013	25.603	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	198	ILE	0	-0.006	-0.001	25.673	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	199	GLU	-1	-0.909	-0.966	28.838	0.030	0.030	0.000	0.000	0.000	0.000
174	A	200	LYS	1	0.864	0.952	30.857	0.004	0.004	0.000	0.000	0.000	0.000
175	A	201	PHE	0	-0.017	-0.028	28.475	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.055	0.041	31.548	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.939	-0.980	29.950	0.015	0.015	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.936	0.965	29.346	0.006	0.006	0.000	0.000	0.000	0.000
179	A	205	TRP	0	-0.041	-0.019	21.843	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	206	THR	0	0.039	0.015	23.107	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	207	GLN	0	0.012	0.004	23.494	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	208	PRO	0	0.036	0.005	22.637	0.002	0.002	0.000	0.000	0.000	0.000
183	A	209	GLY	0	-0.049	-0.018	23.385	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.111	-0.057	25.395	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	211	ILE	0	-0.029	0.016	19.613	0.007	0.007	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.028	-0.010	20.400	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	213	THR	0	-0.017	-0.025	15.715	0.005	0.005	0.000	0.000	0.000	0.000
188	A	214	ASN	0	0.078	0.018	14.969	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	215	GLY	0	-0.002	0.032	11.314	0.064	0.064	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.016	-0.017	6.803	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	217	TYR	0	-0.063	-0.064	6.789	-0.296	-0.296	0.000	0.000	0.000	0.000
192	A	218	THR	0	0.009	0.012	11.425	0.073	0.073	0.000	0.000	0.000	0.000
193	A	219	LEU	0	-0.003	-0.011	15.232	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	220	LYS	1	0.836	0.942	18.066	0.156	0.156	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.870	-0.945	19.617	-0.103	-0.103	0.000	0.000	0.000	0.000
196	A	222	TRP	0	0.004	-0.017	21.036	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	223	VAL	0	-0.046	-0.004	23.621	0.005	0.005	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.055	0.020	25.769	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASN	0	-0.064	-0.036	27.274	0.001	0.001	0.000	0.000	0.000	0.000
200	A	226	GLU	-1	-0.985	-0.995	25.664	-0.054	-0.054	0.000	0.000	0.000	0.000
201	A	227	ARG	1	0.898	0.937	20.682	0.087	0.087	0.000	0.000	0.000	0.000
202	A	228	ILE	0	0.031	0.042	17.984	0.003	0.003	0.000	0.000	0.000	0.000
203	A	229	VAL	0	-0.041	-0.014	16.702	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	230	LEU	0	0.023	0.008	12.953	0.016	0.016	0.000	0.000	0.000	0.000
205	A	231	GLU	-1	-0.806	-0.898	13.411	-0.340	-0.340	0.000	0.000	0.000	0.000
206	A	232	ARG	1	0.846	0.919	7.574	1.154	1.154	0.000	0.000	0.000	0.000
207	A	233	SER	0	0.004	0.008	10.505	0.052	0.052	0.000	0.000	0.000	0.000
208	A	234	PRO	0	-0.047	-0.034	11.283	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	235	THR	0	-0.024	-0.018	12.944	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	236	TYR	0	-0.086	-0.061	6.286	0.130	0.130	0.000	0.000	0.000	0.000
211	A	237	TRP	0	0.041	-0.002	9.452	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	238	ASN	0	0.015	0.011	5.704	-0.402	-0.402	0.000	0.000	0.000	0.000
213	A	239	ASN	0	0.056	0.033	5.751	-0.298	-0.298	0.000	0.000	0.000	0.000
214	A	240	ALA	0	-0.037	-0.017	6.698	-0.394	-0.394	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.880	0.949	2.453	-2.686	-1.096	0.454	-0.891	-1.153	0.001
216	A	242	THR	0	0.013	0.026	1.720	-3.935	-15.142	20.932	-6.469	-3.255	-0.040
217	A	243	VAL	0	-0.058	-0.023	2.256	0.415	0.687	1.310	-0.481	-1.101	0.000
218	A	244	ILE	0	-0.013	0.006	4.592	0.480	0.563	-0.001	-0.013	-0.069	0.000
219	A	245	ASN	0	0.003	0.000	6.880	-0.120	-0.120	0.000	0.000	0.000	0.000
220	A	246	GLN	0	-0.070	-0.049	10.226	0.083	0.083	0.000	0.000	0.000	0.000
221	A	247	VAL	0	-0.020	-0.004	10.440	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	248	THR	0	-0.020	-0.009	12.428	0.038	0.038	0.000	0.000	0.000	0.000
223	A	249	TYR	0	-0.036	-0.044	12.245	0.018	0.018	0.000	0.000	0.000	0.000
224	A	250	LEU	0	-0.011	-0.017	17.427	0.003	0.003	0.000	0.000	0.000	0.000
225	A	251	PRO	0	0.054	0.043	20.797	0.010	0.010	0.000	0.000	0.000	0.000
226	A	252	ILE	0	-0.065	-0.038	23.319	0.004	0.004	0.000	0.000	0.000	0.000
227	A	253	ALA	0	0.100	0.051	24.924	0.004	0.004	0.000	0.000	0.000	0.000
228	A	254	SER	0	-0.069	-0.011	27.507	0.003	0.003	0.000	0.000	0.000	0.000
229	A	255	GLU	-1	-0.722	-0.849	26.216	0.019	0.019	0.000	0.000	0.000	0.000
230	A	256	VAL	0	-0.003	-0.012	26.342	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	257	THR	0	-0.036	-0.029	27.208	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	258	ASP	-1	-0.729	-0.856	21.588	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	259	VAL	0	0.060	0.021	23.325	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	260	ASN	0	-0.038	-0.027	24.603	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	261	ARG	1	0.934	0.969	23.584	0.043	0.043	0.000	0.000	0.000	0.000
236	A	262	TYR	0	-0.016	-0.026	17.346	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.863	0.917	21.650	0.016	0.016	0.000	0.000	0.000	0.000
238	A	264	SER	0	-0.105	-0.046	24.214	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	265	GLY	0	-0.024	-0.018	20.982	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	266	GLU	-1	-0.913	-0.945	20.227	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.038	-0.014	18.053	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.811	-0.917	13.511	-0.173	-0.173	0.000	0.000	0.000	0.000
243	A	269	MET	0	-0.037	-0.031	11.694	0.002	0.002	0.000	0.000	0.000	0.000
244	A	270	THR	0	-0.005	0.013	15.618	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	271	ASN	0	0.003	0.004	17.664	0.015	0.015	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.058	-0.029	18.690	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	273	SER	0	-0.068	-0.069	20.483	0.008	0.008	0.000	0.000	0.000	0.000
248	A	274	MET	0	-0.005	-0.003	22.494	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.011	0.022	26.761	0.004	0.004	0.000	0.000	0.000	0.000
250	A	276	ILE	0	0.009	-0.009	29.572	0.000	0.000	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.929	-0.973	31.483	0.010	0.010	0.000	0.000	0.000	0.000
252	A	278	LEU	0	-0.014	-0.005	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	279	PHE	0	0.043	0.029	24.598	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	280	GLN	0	-0.018	-0.013	27.865	0.001	0.001	0.000	0.000	0.000	0.000
255	A	281	LYS	1	0.897	0.951	30.335	0.008	0.008	0.000	0.000	0.000	0.000
256	A	282	LEU	0	0.013	-0.002	24.761	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	283	LYS	1	0.908	0.969	22.302	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	284	LYS	1	0.891	0.944	26.538	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	285	GLU	-1	-0.932	-0.958	27.698	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	286	ILE	0	-0.002	0.004	21.947	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	287	PRO	0	0.007	0.008	22.335	0.004	0.004	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.944	-0.978	18.603	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	289	GLU	-1	-0.788	-0.862	17.745	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	290	VAL	0	-0.072	-0.031	18.527	0.005	0.005	0.000	0.000	0.000	0.000
265	A	291	HIS	0	0.005	0.001	14.456	0.022	0.022	0.000	0.000	0.000	0.000
266	A	292	VAL	0	-0.028	-0.030	18.620	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	293	ASP	-1	-0.793	-0.884	16.744	0.142	0.142	0.000	0.000	0.000	0.000
268	A	294	PRO	0	-0.034	-0.032	19.321	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	295	TYR	0	0.061	0.029	19.161	0.017	0.017	0.000	0.000	0.000	0.000
270	A	296	LEU	0	-0.023	0.020	21.002	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	297	CYS	0	-0.035	-0.021	23.411	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	298	THR	0	-0.011	-0.020	26.700	0.000	0.000	0.000	0.000	0.000	0.000
273	A	299	TYR	0	-0.038	-0.025	29.992	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	300	TYR	0	-0.006	-0.030	32.868	0.000	0.000	0.000	0.000	0.000	0.000
275	A	301	TYR	0	0.014	0.003	36.211	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.715	-0.782	39.345	0.055	0.055	0.000	0.000	0.000	0.000
277	A	303	ILE	0	0.011	0.004	40.792	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	304	ASN	0	0.000	0.015	44.141	0.003	0.003	0.000	0.000	0.000	0.000
279	A	305	ASN	0	-0.058	-0.060	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	306	GLN	0	-0.020	-0.014	47.397	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	307	LYS	1	0.905	0.982	50.287	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	308	PRO	0	-0.028	0.007	52.218	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	PRO	0	0.008	-0.005	53.647	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	PHE	0	0.030	-0.006	48.838	0.000	0.000	0.000	0.000	0.000	0.000
285	A	311	ASN	0	0.068	0.037	49.359	0.002	0.002	0.000	0.000	0.000	0.000
286	A	312	ASP	-1	-0.807	-0.888	51.484	0.032	0.032	0.000	0.000	0.000	0.000
287	A	313	VAL	0	0.054	0.007	47.496	0.000	0.000	0.000	0.000	0.000	0.000
288	A	314	ARG	1	0.878	0.942	49.012	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	315	VAL	0	0.022	0.021	50.364	0.000	0.000	0.000	0.000	0.000	0.000
290	A	316	ARG	1	0.786	0.898	45.708	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	317	THR	0	-0.002	-0.001	45.771	0.002	0.002	0.000	0.000	0.000	0.000
292	A	318	ALA	0	0.013	0.003	46.236	0.001	0.001	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.002	-0.005	45.552	0.000	0.000	0.000	0.000	0.000	0.000
294	A	320	LYS	1	0.852	0.941	40.689	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	321	LEU	0	-0.019	-0.010	42.469	0.001	0.001	0.000	0.000	0.000	0.000
296	A	322	GLY	0	0.049	0.020	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	323	MET	0	-0.089	-0.014	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.830	-0.928	41.057	0.036	0.036	0.000	0.000	0.000	0.000
299	A	325	ARG	1	0.820	0.891	35.953	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	326	ASP	-1	-0.817	-0.898	36.475	0.045	0.045	0.000	0.000	0.000	0.000
301	A	327	ILE	0	-0.053	-0.022	37.318	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	328	ILE	0	-0.024	-0.019	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	329	VAL	0	0.017	0.000	32.132	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	330	ASN	0	0.006	0.001	33.428	0.001	0.001	0.000	0.000	0.000	0.000
305	A	331	LYS	1	0.868	0.940	35.458	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	332	VAL	0	-0.063	-0.025	37.948	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	333	LYS	1	0.862	0.958	31.449	-0.047	-0.047	0.000	0.000	0.000	0.000
308	A	334	ALA	0	-0.013	-0.012	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	335	GLN	0	0.020	-0.001	27.873	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.031	0.018	27.061	0.003	0.003	0.000	0.000	0.000	0.000
311	A	337	ASN	0	0.006	0.008	26.932	0.012	0.012	0.000	0.000	0.000	0.000
312	A	338	MET	0	0.042	0.017	25.290	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	339	PRO	0	0.006	0.004	29.314	0.002	0.002	0.000	0.000	0.000	0.000
314	A	340	ALA	0	-0.002	0.007	31.855	0.004	0.004	0.000	0.000	0.000	0.000
315	A	341	TYR	0	-0.022	-0.031	30.092	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	342	GLY	0	0.017	-0.002	33.535	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	343	TYR	0	-0.070	-0.048	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	344	THR	0	0.005	-0.008	27.578	0.004	0.004	0.000	0.000	0.000	0.000
319	A	345	PRO	0	-0.020	0.007	25.021	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	346	PRO	0	-0.008	0.002	26.124	0.010	0.010	0.000	0.000	0.000	0.000
321	A	347	TYR	0	-0.053	-0.046	21.081	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	348	THR	0	0.001	-0.014	21.057	0.020	0.020	0.000	0.000	0.000	0.000
323	A	349	ASP	-1	-0.866	-0.928	19.201	0.277	0.277	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.047	0.008	21.281	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	351	ALA	0	-0.015	-0.008	24.431	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	352	LYS	1	0.924	0.952	24.247	-0.144	-0.144	0.000	0.000	0.000	0.000
327	A	353	LEU	0	0.008	0.021	28.239	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	354	THR	0	0.000	0.009	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	355	GLN	0	0.013	-0.008	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	356	PRO	0	0.005	0.024	35.161	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	357	GLU	-1	-0.869	-0.954	38.775	0.041	0.041	0.000	0.000	0.000	0.000
332	A	358	TRP	0	-0.040	-0.038	38.444	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	359	PHE	0	-0.021	-0.015	34.026	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	360	GLY	0	0.019	0.016	38.917	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	TRP	0	-0.050	-0.009	40.002	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	362	SER	0	0.043	0.022	42.235	0.001	0.001	0.000	0.000	0.000	0.000
337	A	363	GLN	0	0.073	0.024	42.738	0.002	0.002	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.948	-0.963	44.976	0.024	0.024	0.000	0.000	0.000	0.000
339	A	365	LYS	1	1.002	1.005	47.216	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	366	ARG	1	0.828	0.909	40.982	-0.041	-0.041	0.000	0.000	0.000	0.000
341	A	367	ASN	0	0.009	-0.006	46.945	0.001	0.001	0.000	0.000	0.000	0.000
342	A	368	GLU	-1	-0.976	-0.989	49.441	0.026	0.026	0.000	0.000	0.000	0.000
343	A	369	GLU	-1	-0.922	-0.968	49.196	0.031	0.031	0.000	0.000	0.000	0.000
344	A	370	ALA	0	0.009	0.003	48.644	0.000	0.000	0.000	0.000	0.000	0.000
345	A	371	LYS	1	0.927	0.955	50.581	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	372	LYS	1	0.929	0.985	54.032	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	373	LEU	0	0.021	0.010	49.566	0.000	0.000	0.000	0.000	0.000	0.000
348	A	374	LEU	0	-0.053	-0.029	52.072	0.000	0.000	0.000	0.000	0.000	0.000
349	A	375	ALA	0	0.014	0.005	55.153	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	376	GLU	-1	-0.966	-0.977	56.093	0.028	0.028	0.000	0.000	0.000	0.000
351	A	377	ALA	0	-0.085	-0.036	55.809	0.000	0.000	0.000	0.000	0.000	0.000
352	A	378	GLY	0	-0.019	-0.003	57.912	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	TYR	0	-0.061	-0.028	56.311	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	380	THR	0	0.019	-0.021	58.424	0.001	0.001	0.000	0.000	0.000	0.000
355	A	381	ALA	0	-0.051	-0.041	60.135	0.000	0.000	0.000	0.000	0.000	0.000
356	A	382	ASP	-1	-0.881	-0.911	61.098	0.019	0.019	0.000	0.000	0.000	0.000
357	A	383	LYS	1	0.922	0.964	62.545	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	384	PRO	0	0.038	0.031	57.506	0.001	0.001	0.000	0.000	0.000	0.000
359	A	385	LEU	0	0.040	0.027	52.217	0.000	0.000	0.000	0.000	0.000	0.000
360	A	386	THR	0	-0.078	-0.057	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	387	ILE	0	0.010	0.015	47.827	0.000	0.000	0.000	0.000	0.000	0.000
362	A	388	ASN	0	-0.055	-0.030	50.597	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	389	LEU	0	-0.002	-0.002	43.215	0.001	0.001	0.000	0.000	0.000	0.000
364	A	390	LEU	0	0.005	-0.002	44.229	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	391	TYR	0	-0.016	-0.015	41.020	0.002	0.002	0.000	0.000	0.000	0.000
366	A	392	ASN	0	0.057	0.044	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	393	THR	0	0.043	0.008	40.405	0.001	0.001	0.000	0.000	0.000	0.000
368	A	394	SER	0	-0.006	-0.022	37.391	0.002	0.002	0.000	0.000	0.000	0.000
369	A	395	ASP	-1	-0.862	-0.914	37.759	0.021	0.021	0.000	0.000	0.000	0.000
370	A	396	LEU	0	-0.020	-0.007	33.447	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	HIS	0	0.094	0.028	34.146	0.000	0.000	0.000	0.000	0.000	0.000
372	A	398	LYS	1	0.980	1.001	38.594	-0.021	-0.021	0.000	0.000	0.000	0.000
373	A	399	LYS	1	0.942	0.970	38.473	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	400	LEU	0	0.010	0.004	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	401	ALA	0	0.062	0.049	39.799	0.000	0.000	0.000	0.000	0.000	0.000
376	A	402	ILE	0	-0.038	-0.024	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	403	ALA	0	-0.010	-0.007	41.388	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	404	ALA	0	-0.013	-0.011	41.970	0.000	0.000	0.000	0.000	0.000	0.000
379	A	405	SER	0	-0.002	-0.006	43.659	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	406	SER	0	-0.013	-0.005	46.744	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	407	LEU	0	0.026	0.006	42.425	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	408	TRP	0	0.023	0.004	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	409	LYS	1	0.947	0.989	48.373	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	410	LYS	1	0.877	0.937	49.863	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	411	ASN	0	-0.055	-0.040	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	412	ILE	0	-0.044	-0.030	48.569	0.000	0.000	0.000	0.000	0.000	0.000
387	A	413	GLY	0	-0.017	0.010	51.879	0.000	0.000	0.000	0.000	0.000	0.000
388	A	414	VAL	0	-0.021	-0.001	50.833	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.030	-0.017	52.159	0.000	0.000	0.000	0.000	0.000	0.000
390	A	416	VAL	0	0.029	0.007	47.826	0.001	0.001	0.000	0.000	0.000	0.000
391	A	417	LYS	1	0.925	0.974	51.282	-0.023	-0.023	0.000	0.000	0.000	0.000
392	A	418	LEU	0	-0.003	-0.006	46.075	0.001	0.001	0.000	0.000	0.000	0.000
393	A	419	VAL	0	0.005	0.010	47.581	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	420	ASN	0	-0.038	-0.018	44.817	0.002	0.002	0.000	0.000	0.000	0.000
395	A	421	GLN	0	0.063	0.039	44.696	0.000	0.000	0.000	0.000	0.000	0.000
396	A	422	GLU	-1	-0.863	-0.941	43.052	0.025	0.025	0.000	0.000	0.000	0.000
397	A	423	TRP	0	0.023	0.007	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	424	LYS	1	1.026	0.995	40.554	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	425	THR	0	0.040	0.025	42.404	0.001	0.001	0.000	0.000	0.000	0.000
400	A	426	PHE	0	-0.052	-0.015	38.277	0.001	0.001	0.000	0.000	0.000	0.000
401	A	427	LEU	0	0.020	-0.006	37.329	0.001	0.001	0.000	0.000	0.000	0.000
402	A	428	ASP	-1	-0.904	-0.939	41.605	0.036	0.036	0.000	0.000	0.000	0.000
403	A	429	THR	0	-0.005	-0.020	44.861	0.000	0.000	0.000	0.000	0.000	0.000
404	A	430	ARG	1	0.785	0.863	37.181	-0.053	-0.053	0.000	0.000	0.000	0.000
405	A	431	HIS	0	0.022	0.005	39.468	0.000	0.000	0.000	0.000	0.000	0.000
406	A	432	GLN	0	-0.022	-0.004	44.429	0.000	0.000	0.000	0.000	0.000	0.000
407	A	433	GLY	0	0.008	0.030	47.067	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	434	THR	0	-0.057	-0.038	48.382	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	PHE	0	-0.073	-0.040	43.973	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	436	ASP	-1	-0.847	-0.912	48.787	0.030	0.030	0.000	0.000	0.000	0.000
411	A	437	VAL	0	0.029	0.002	43.701	0.002	0.002	0.000	0.000	0.000	0.000
412	A	438	ALA	0	0.010	0.010	42.001	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	439	ARG	1	0.845	0.929	33.787	-0.050	-0.050	0.000	0.000	0.000	0.000
414	A	440	ALA	0	-0.018	-0.006	36.534	0.000	0.000	0.000	0.000	0.000	0.000
415	A	441	GLY	0	-0.026	-0.026	32.492	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	442	TRP	0	-0.013	0.005	29.284	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	444	ALA	0	0.016	0.013	23.802	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	445	ASP	-1	-0.792	-0.846	23.682	0.130	0.130	0.000	0.000	0.000	0.000
419	A	446	TYR	0	-0.046	-0.045	21.236	0.015	0.015	0.000	0.000	0.000	0.000
420	A	447	ASN	0	0.068	0.029	17.420	-0.048	-0.048	0.000	0.000	0.000	0.000
421	A	448	GLU	-1	-0.762	-0.852	20.990	0.175	0.175	0.000	0.000	0.000	0.000
422	A	449	PRO	0	0.013	0.017	23.996	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	450	THR	0	-0.004	-0.006	27.356	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	451	SER	0	0.004	0.025	25.849	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	452	PHE	0	0.030	0.018	26.027	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	453	LEU	0	-0.010	-0.008	30.202	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	454	ASN	0	0.060	0.016	31.660	-0.011	-0.011	0.000	0.000	0.000	0.000
428	A	455	THR	0	-0.072	-0.029	32.539	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	456	MET	0	-0.031	-0.012	35.318	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	457	LEU	0	0.004	0.018	36.408	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	458	SER	0	-0.039	-0.053	39.441	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	459	ASN	0	-0.054	-0.029	40.153	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	460	SER	0	-0.017	0.009	36.666	0.000	0.000	0.000	0.000	0.000	0.000
434	A	461	SER	0	0.029	0.008	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	462	MET	0	0.013	-0.005	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	463	ASN	0	-0.005	0.000	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	464	THR	0	-0.054	-0.081	39.492	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	465	ALA	0	0.009	0.002	40.505	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	466	HIS	0	-0.060	-0.019	42.251	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	467	TYR	0	-0.089	-0.074	40.796	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	468	LYS	1	0.987	0.975	43.402	-0.046	-0.046	0.000	0.000	0.000	0.000
442	A	469	SER	0	0.022	0.034	43.215	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	470	PRO	0	0.067	0.022	43.897	0.002	0.002	0.000	0.000	0.000	0.000
444	A	471	ALA	0	-0.010	-0.002	44.194	0.002	0.002	0.000	0.000	0.000	0.000
445	A	472	PHE	0	0.032	0.008	35.783	0.002	0.002	0.000	0.000	0.000	0.000
446	A	473	ASP	-1	-0.749	-0.855	39.548	0.066	0.066	0.000	0.000	0.000	0.000
447	A	474	SER	0	-0.070	-0.030	40.324	0.004	0.004	0.000	0.000	0.000	0.000
448	A	475	ILE	0	-0.046	-0.022	36.843	0.002	0.002	0.000	0.000	0.000	0.000
449	A	476	MET	0	0.022	0.015	32.612	0.005	0.005	0.000	0.000	0.000	0.000
450	A	477	ALA	0	-0.006	0.022	35.983	0.005	0.005	0.000	0.000	0.000	0.000
451	A	478	GLU	-1	-0.897	-0.955	37.598	0.080	0.080	0.000	0.000	0.000	0.000
452	A	479	THR	0	-0.079	-0.061	32.372	0.005	0.005	0.000	0.000	0.000	0.000
453	A	480	LEU	0	-0.009	-0.002	32.195	0.009	0.009	0.000	0.000	0.000	0.000
454	A	481	LYS	1	0.874	0.948	34.212	-0.076	-0.076	0.000	0.000	0.000	0.000
455	A	482	VAL	0	0.014	0.021	32.543	0.000	0.000	0.000	0.000	0.000	0.000
456	A	483	THR	0	0.009	-0.015	31.963	0.005	0.005	0.000	0.000	0.000	0.000
457	A	484	ASP	-1	-0.859	-0.917	30.393	0.123	0.123	0.000	0.000	0.000	0.000
458	A	485	GLU	-1	-0.796	-0.914	25.090	0.169	0.169	0.000	0.000	0.000	0.000
459	A	486	ALA	0	-0.035	-0.009	28.244	0.000	0.000	0.000	0.000	0.000	0.000
460	A	487	GLN	0	-0.011	-0.019	29.840	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	488	ARG	1	0.828	0.922	27.794	-0.146	-0.146	0.000	0.000	0.000	0.000
462	A	489	THR	0	-0.012	-0.006	27.478	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	490	ALA	0	-0.030	-0.012	29.742	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	491	LEU	0	-0.026	-0.010	33.229	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	492	TYR	0	0.029	-0.022	28.000	-0.009	-0.009	0.000	0.000	0.000	0.000
466	A	493	THR	0	-0.022	-0.005	32.199	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	494	LYS	1	0.946	0.970	33.658	-0.073	-0.073	0.000	0.000	0.000	0.000
468	A	495	ALA	0	0.014	0.022	34.758	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	496	GLU	-1	-0.729	-0.874	32.293	0.086	0.086	0.000	0.000	0.000	0.000
470	A	497	GLN	0	-0.043	-0.025	35.642	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	498	GLN	0	-0.090	-0.039	38.591	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	499	LEU	0	0.053	0.020	36.113	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	500	ASP	-1	-0.839	-0.914	38.441	0.053	0.053	0.000	0.000	0.000	0.000
474	A	501	LYS	1	0.905	0.959	40.289	-0.052	-0.052	0.000	0.000	0.000	0.000
475	A	502	ASP	-1	-0.808	-0.859	43.227	0.049	0.049	0.000	0.000	0.000	0.000
476	A	503	SER	0	0.005	-0.010	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	504	ALA	0	0.033	0.037	40.325	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	505	ILE	0	0.007	-0.004	35.906	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	506	VAL	0	-0.013	-0.003	39.999	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	507	PRO	0	-0.007	0.008	34.876	0.000	0.000	0.000	0.000	0.000	0.000
481	A	508	VAL	0	-0.045	-0.018	35.135	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	509	TYR	0	-0.009	-0.031	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	510	TYR	0	0.058	0.047	26.929	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	511	TYR	0	-0.012	-0.024	25.515	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	512	VAL	0	-0.008	0.017	22.998	0.010	0.010	0.000	0.000	0.000	0.000
486	A	513	ASN	0	-0.032	-0.011	20.263	-0.019	-0.019	0.000	0.000	0.000	0.000
487	A	514	ALA	0	-0.005	-0.004	20.550	0.006	0.006	0.000	0.000	0.000	0.000
488	A	515	ARG	1	0.822	0.905	15.002	-0.106	-0.106	0.000	0.000	0.000	0.000
489	A	516	LEU	0	-0.028	0.000	18.878	0.004	0.004	0.000	0.000	0.000	0.000
490	A	517	VAL	0	0.009	0.002	12.336	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	518	LYS	1	0.890	0.963	14.444	0.073	0.073	0.000	0.000	0.000	0.000
492	A	519	PRO	0	0.057	0.027	13.479	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	520	TRP	0	-0.066	-0.031	12.203	0.006	0.006	0.000	0.000	0.000	0.000
494	A	521	VAL	0	-0.005	0.000	9.029	-0.064	-0.064	0.000	0.000	0.000	0.000
495	A	522	GLY	0	0.033	0.016	6.853	0.042	0.042	0.000	0.000	0.000	0.000
496	A	523	GLY	0	0.011	-0.016	4.930	-0.019	-0.019	0.000	0.000	0.000	0.000
497	A	524	TYR	0	-0.045	-0.013	5.799	0.153	0.153	0.000	0.000	0.000	0.000
498	A	525	THR	0	-0.023	-0.021	8.598	-0.062	-0.062	0.000	0.000	0.000	0.000
499	A	526	GLY	0	0.047	0.028	11.183	-0.042	-0.042	0.000	0.000	0.000	0.000
500	A	527	LYS	1	0.884	0.939	12.769	-0.233	-0.233	0.000	0.000	0.000	0.000
501	A	528	ASP	-1	-0.745	-0.869	12.517	0.408	0.408	0.000	0.000	0.000	0.000
502	A	529	PRO	0	-0.054	-0.010	14.444	-0.032	-0.032	0.000	0.000	0.000	0.000
503	A	530	LEU	0	-0.007	-0.026	16.748	-0.033	-0.033	0.000	0.000	0.000	0.000
504	A	531	ASP	-1	-0.880	-0.935	14.547	0.173	0.173	0.000	0.000	0.000	0.000
505	A	532	ASN	0	-0.012	0.008	13.510	-0.060	-0.060	0.000	0.000	0.000	0.000
506	A	533	THR	0	-0.034	-0.018	9.462	0.091	0.091	0.000	0.000	0.000	0.000
507	A	534	TYR	0	0.054	0.023	6.543	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	535	THR	0	0.002	-0.035	6.445	0.058	0.058	0.000	0.000	0.000	0.000
509	A	536	ARG	1	0.950	0.989	3.666	-3.408	-2.566	0.001	-0.421	-0.423	-0.001
510	A	537	ASN	0	0.000	0.001	1.693	-3.782	-13.110	21.381	-7.574	-4.479	-0.047
511	A	538	MET	0	-0.043	-0.006	2.998	-0.063	0.610	0.763	-0.039	-1.397	-0.009
512	A	539	TYR	0	0.029	-0.001	2.579	-2.361	-0.971	0.500	-0.672	-1.218	-0.004
513	A	540	ILE	0	-0.022	0.008	5.175	0.125	0.142	-0.001	-0.002	-0.014	0.000
514	A	541	VAL	0	0.043	0.028	8.836	-0.056	-0.056	0.000	0.000	0.000	0.000
515	A	542	LYS	1	0.984	0.982	10.393	0.238	0.238	0.000	0.000	0.000	0.000
516	A	543	HIS	1	0.889	0.957	13.726	0.221	0.221	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)