FMO DATABASE

FMODB ID: V5791

Calculation Name: 2E0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0W

Chain ID: A

ChEMBL ID:

UniProt ID: P18956

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	498
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9652704.219056
FMO2-HF: Nuclear repulsion	9465268.872183
FMO2-HF: Total energy	-187435.346873
FMO2-MP2: Total energy	-187982.72282

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:29:ALA)

Summations of interaction energy for fragment #1(A:29: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.
-0.571	1.092	-0.008	-0.526	-1.129	0.002

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.019

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	31	PRO	0	-0.034	-0.007	3.900	-1.072	-0.028	-0.007	-0.416	-0.622	0.002
4	A	32	VAL	0	0.013	0.008	6.092	0.459	0.459	0.000	0.000	0.000	0.000
5	A	33	SER	0	0.009	0.016	8.643	0.014	0.014	0.000	0.000	0.000	0.000
6	A	34	TYR	0	-0.030	-0.055	10.454	0.001	0.001	0.000	0.000	0.000	0.000
7	A	35	GLY	0	0.014	0.003	14.393	0.052	0.052	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.081	-0.027	17.143	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	37	GLU	-1	-0.932	-0.967	19.705	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	38	GLU	-1	-0.913	-0.969	21.736	-0.164	-0.164	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.833	-0.889	18.980	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	40	VAL	0	-0.036	-0.023	21.804	0.014	0.014	0.000	0.000	0.000	0.000
13	A	41	PHE	0	0.000	-0.011	22.066	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	HIS	0	0.016	0.014	21.501	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	43	PRO	0	-0.066	-0.026	18.782	0.011	0.011	0.000	0.000	0.000	0.000
16	A	44	VAL	0	0.009	0.021	21.831	0.000	0.000	0.000	0.000	0.000	0.000
17	A	45	ARG	1	0.876	0.914	18.864	0.200	0.200	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.051	-0.013	22.932	0.015	0.015	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.835	0.883	22.782	0.150	0.150	0.000	0.000	0.000	0.000
20	A	48	GLN	0	-0.064	-0.024	24.420	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	49	GLY	0	0.046	0.004	24.996	0.007	0.007	0.000	0.000	0.000	0.000
22	A	50	MET	0	-0.068	-0.022	22.510	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	51	VAL	0	0.005	0.004	25.552	0.003	0.003	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.033	0.027	24.966	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	53	SER	0	-0.026	-0.044	26.945	0.006	0.006	0.000	0.000	0.000	0.000
26	A	54	VAL	0	0.043	0.015	29.860	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	55	ASP	-1	-0.694	-0.801	32.315	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	56	ALA	0	0.011	0.026	34.051	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	57	THR	0	-0.058	-0.047	35.128	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	58	ALA	0	0.013	-0.008	34.845	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	59	THR	0	-0.009	-0.007	29.933	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	60	GLN	0	-0.073	-0.039	32.433	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	61	VAL	0	0.001	-0.004	34.817	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.024	0.006	32.098	0.000	0.000	0.000	0.000	0.000	0.000
35	A	63	VAL	0	-0.010	-0.010	29.717	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	ASP	-1	-0.810	-0.887	32.068	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	65	ILE	0	-0.008	-0.004	33.831	0.000	0.000	0.000	0.000	0.000	0.000
38	A	66	LEU	0	-0.021	-0.004	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	67	LYS	1	0.798	0.911	31.993	0.055	0.055	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.848	-0.903	34.142	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	69	GLY	0	-0.044	-0.008	33.327	0.001	0.001	0.000	0.000	0.000	0.000
42	A	70	GLY	0	-0.027	0.005	33.278	0.000	0.000	0.000	0.000	0.000	0.000
43	A	71	ASN	0	-0.027	-0.033	28.783	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.015	-0.024	25.715	0.003	0.003	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.011	-0.006	27.735	0.003	0.003	0.000	0.000	0.000	0.000
46	A	74	ASP	-1	-0.698	-0.809	30.034	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	75	ALA	0	0.041	0.019	30.120	0.003	0.003	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.005	0.004	28.762	0.002	0.002	0.000	0.000	0.000	0.000
49	A	77	VAL	0	0.016	0.013	30.813	0.004	0.004	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.002	0.004	34.333	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	VAL	0	-0.007	0.002	31.068	0.002	0.002	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.021	0.014	33.991	0.003	0.003	0.000	0.000	0.000	0.000
53	A	81	TYR	0	0.023	-0.013	35.112	0.004	0.004	0.000	0.000	0.000	0.000
54	A	82	ALA	0	0.005	0.008	36.721	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	LEU	0	0.044	0.020	33.023	0.002	0.002	0.000	0.000	0.000	0.000
56	A	84	ALA	0	-0.086	-0.033	37.440	0.002	0.002	0.000	0.000	0.000	0.000
57	A	85	VAL	0	-0.058	-0.022	40.340	0.002	0.002	0.000	0.000	0.000	0.000
58	A	86	THR	0	-0.029	-0.052	38.300	0.002	0.002	0.000	0.000	0.000	0.000
59	A	87	HIS	0	0.037	0.019	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	88	PRO	0	0.039	0.023	39.143	0.002	0.002	0.000	0.000	0.000	0.000
61	A	89	GLN	0	-0.014	-0.029	38.808	0.002	0.002	0.000	0.000	0.000	0.000
62	A	90	ALA	0	-0.025	-0.015	35.962	0.003	0.003	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.055	0.041	36.944	0.001	0.001	0.000	0.000	0.000	0.000
64	A	92	ASN	0	-0.061	-0.019	37.219	0.002	0.002	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.081	0.018	39.771	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	94	GLY	0	0.050	0.027	42.127	0.001	0.001	0.000	0.000	0.000	0.000
67	A	95	GLY	0	0.033	0.015	39.819	0.002	0.002	0.000	0.000	0.000	0.000
68	A	96	GLY	0	0.043	0.021	37.166	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	97	GLY	0	-0.013	-0.010	33.153	0.000	0.000	0.000	0.000	0.000	0.000
70	A	98	PHE	0	-0.047	-0.020	28.363	0.002	0.002	0.000	0.000	0.000	0.000
71	A	99	MET	0	0.061	0.033	27.887	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.047	-0.007	20.506	0.006	0.006	0.000	0.000	0.000	0.000
73	A	101	ILE	0	0.030	0.013	24.418	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	102	ARG	1	0.887	0.947	15.702	0.101	0.101	0.000	0.000	0.000	0.000
75	A	103	SER	0	0.001	-0.014	21.799	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.966	0.989	20.549	0.084	0.084	0.000	0.000	0.000	0.000
77	A	105	ASN	0	-0.046	-0.012	19.789	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.028	0.014	19.019	0.002	0.002	0.000	0.000	0.000	0.000
79	A	107	ASN	0	-0.037	0.001	19.713	0.015	0.015	0.000	0.000	0.000	0.000
80	A	108	THR	0	-0.028	-0.021	19.706	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	109	THR	0	-0.042	-0.047	22.366	0.012	0.012	0.000	0.000	0.000	0.000
82	A	110	ALA	0	0.044	0.022	25.271	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	111	ILE	0	0.003	-0.001	26.973	0.002	0.002	0.000	0.000	0.000	0.000
84	A	112	ASP	-1	-0.793	-0.879	30.582	0.014	0.014	0.000	0.000	0.000	0.000
85	A	113	PHE	0	0.005	0.001	31.645	0.000	0.000	0.000	0.000	0.000	0.000
86	A	114	ARG	1	0.830	0.923	33.899	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.772	-0.865	36.018	0.009	0.009	0.000	0.000	0.000	0.000
88	A	116	MET	0	-0.047	0.000	39.751	0.003	0.003	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.014	-0.002	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.002	0.009	44.193	0.000	0.000	0.000	0.000	0.000	0.000
91	A	119	ALA	0	-0.012	-0.011	47.897	0.002	0.002	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.841	0.926	50.133	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	141	SER	0	-0.026	-0.020	55.628	0.000	0.000	0.000	0.000	0.000	0.000
94	A	142	HIS	0	-0.026	-0.020	53.007	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	143	LEU	0	0.014	0.009	49.955	0.000	0.000	0.000	0.000	0.000	0.000
96	A	144	ALA	0	-0.021	-0.018	47.542	0.000	0.000	0.000	0.000	0.000	0.000
97	A	145	SER	0	0.033	0.019	45.476	0.000	0.000	0.000	0.000	0.000	0.000
98	A	146	GLY	0	-0.010	0.007	43.078	0.000	0.000	0.000	0.000	0.000	0.000
99	A	147	THR	0	0.007	-0.005	44.108	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	148	PRO	0	0.002	0.006	41.753	0.001	0.001	0.000	0.000	0.000	0.000
101	A	149	GLY	0	0.054	0.025	38.796	0.000	0.000	0.000	0.000	0.000	0.000
102	A	150	THR	0	-0.042	-0.042	37.046	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	151	VAL	0	0.031	0.033	38.050	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	152	ALA	0	0.021	0.009	40.012	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	153	GLY	0	-0.025	-0.026	35.750	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	154	PHE	0	-0.025	-0.010	33.599	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	155	SER	0	-0.013	-0.023	36.167	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	156	LEU	0	-0.030	-0.006	33.790	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	157	ALA	0	0.012	-0.010	31.834	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.009	0.003	33.112	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.860	-0.915	35.347	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	160	LYS	1	0.758	0.877	32.136	0.016	0.016	0.000	0.000	0.000	0.000
113	A	161	TYR	0	-0.117	-0.094	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	162	GLY	0	0.001	0.027	30.896	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	163	THR	0	-0.135	-0.104	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	164	MET	0	-0.032	-0.008	35.491	0.002	0.002	0.000	0.000	0.000	0.000
117	A	165	PRO	0	0.022	0.013	38.262	0.002	0.002	0.000	0.000	0.000	0.000
118	A	166	LEU	0	0.064	0.013	40.169	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	167	ASN	0	0.025	0.009	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	168	LYS	1	0.757	0.852	40.440	0.037	0.037	0.000	0.000	0.000	0.000
121	A	169	VAL	0	0.048	0.021	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	170	VAL	0	0.019	0.021	39.211	0.000	0.000	0.000	0.000	0.000	0.000
123	A	171	GLN	0	-0.021	-0.002	41.925	0.000	0.000	0.000	0.000	0.000	0.000
124	A	172	PRO	0	-0.013	-0.012	39.177	0.001	0.001	0.000	0.000	0.000	0.000
125	A	173	ALA	0	0.055	0.033	40.585	0.001	0.001	0.000	0.000	0.000	0.000
126	A	174	PHE	0	-0.015	-0.010	42.407	0.001	0.001	0.000	0.000	0.000	0.000
127	A	175	LYS	1	0.920	0.960	45.335	0.028	0.028	0.000	0.000	0.000	0.000
128	A	176	LEU	0	0.025	0.017	40.711	0.001	0.001	0.000	0.000	0.000	0.000
129	A	177	ALA	0	0.023	0.025	45.187	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	ARG	1	0.765	0.843	47.537	0.021	0.021	0.000	0.000	0.000	0.000
131	A	179	ASP	-1	-0.860	-0.909	48.976	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	180	GLY	0	0.004	0.018	48.381	0.000	0.000	0.000	0.000	0.000	0.000
133	A	181	PHE	0	-0.029	-0.016	43.136	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	182	ILE	0	-0.033	-0.015	45.659	0.001	0.001	0.000	0.000	0.000	0.000
135	A	183	VAL	0	-0.015	0.001	44.629	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	ASN	0	0.040	0.014	39.362	0.002	0.002	0.000	0.000	0.000	0.000
137	A	185	ASP	-1	-0.757	-0.873	40.694	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	186	ALA	0	0.040	0.024	38.197	0.002	0.002	0.000	0.000	0.000	0.000
139	A	187	LEU	0	-0.015	-0.011	40.182	0.003	0.003	0.000	0.000	0.000	0.000
140	A	188	ALA	0	-0.007	0.007	42.656	0.002	0.002	0.000	0.000	0.000	0.000
141	A	189	ASP	-1	-0.890	-0.941	42.304	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.845	-0.908	39.594	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	191	LEU	0	-0.022	-0.016	42.971	0.002	0.002	0.000	0.000	0.000	0.000
144	A	192	LYS	1	0.807	0.885	46.483	0.005	0.005	0.000	0.000	0.000	0.000
145	A	193	THR	0	-0.063	-0.033	42.672	0.002	0.002	0.000	0.000	0.000	0.000
146	A	194	TYR	0	-0.027	-0.021	39.350	0.003	0.003	0.000	0.000	0.000	0.000
147	A	195	GLY	0	0.026	0.017	45.535	0.001	0.001	0.000	0.000	0.000	0.000
148	A	196	SER	0	-0.059	-0.037	48.092	0.000	0.000	0.000	0.000	0.000	0.000
149	A	197	GLU	-1	-0.897	-0.957	49.028	0.004	0.004	0.000	0.000	0.000	0.000
150	A	198	VAL	0	-0.045	-0.016	47.198	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	LEU	0	0.013	0.020	48.047	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.026	-0.009	51.545	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.047	-0.034	54.333	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	HIS	0	-0.034	-0.017	52.001	0.001	0.001	0.000	0.000	0.000	0.000
155	A	203	GLU	-1	-0.816	-0.898	55.342	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.025	-0.019	54.283	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	SER	0	0.001	-0.030	51.259	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.770	0.889	52.700	0.001	0.001	0.000	0.000	0.000	0.000
159	A	207	ALA	0	-0.023	-0.018	55.055	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	208	ILE	0	-0.047	-0.004	50.164	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	209	PHE	0	0.028	-0.005	47.019	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	TRP	0	-0.004	-0.005	50.177	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.807	0.901	54.187	0.010	0.010	0.000	0.000	0.000	0.000
164	A	212	GLU	-1	-0.891	-0.951	56.984	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	213	GLY	0	-0.006	0.007	58.656	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	GLU	-1	-0.841	-0.883	54.263	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	215	PRO	0	0.037	0.028	49.974	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	LEU	0	-0.025	-0.008	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	217	LYS	1	0.849	0.895	48.684	0.008	0.008	0.000	0.000	0.000	0.000
170	A	218	LYS	1	0.817	0.882	43.110	0.021	0.021	0.000	0.000	0.000	0.000
171	A	219	GLY	0	-0.027	-0.003	47.785	0.000	0.000	0.000	0.000	0.000	0.000
172	A	220	ASP	-1	-0.797	-0.885	49.864	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	221	THR	0	-0.041	-0.030	49.339	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	222	LEU	0	0.007	0.016	45.857	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	VAL	0	-0.019	-0.014	48.479	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	GLN	0	-0.036	-0.021	45.377	0.002	0.002	0.000	0.000	0.000	0.000
177	A	225	ALA	0	0.041	0.010	50.621	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	ASN	0	-0.012	-0.009	52.779	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	227	LEU	0	0.051	0.036	45.016	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	ALA	0	-0.016	-0.005	48.497	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.852	0.913	49.737	0.011	0.011	0.000	0.000	0.000	0.000
182	A	230	SER	0	0.001	-0.030	48.612	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	LEU	0	-0.034	-0.010	43.574	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	GLU	-1	-0.834	-0.911	46.948	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	233	MET	0	-0.026	0.001	49.575	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	ILE	0	0.025	0.011	44.158	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	ALA	0	-0.063	-0.029	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.954	-0.984	46.488	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	237	ASN	0	-0.089	-0.048	49.478	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	GLY	0	0.002	0.019	45.381	0.001	0.001	0.000	0.000	0.000	0.000
191	A	239	PRO	0	0.026	-0.012	42.767	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.801	-0.893	44.905	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	241	GLU	-1	-0.733	-0.853	48.162	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	242	PHE	0	0.017	-0.005	44.801	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	TYR	0	-0.070	-0.055	42.250	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	LYS	1	0.794	0.871	48.424	0.006	0.006	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.028	0.007	51.748	0.000	0.000	0.000	0.000	0.000	0.000
198	A	246	THR	0	-0.017	-0.040	53.611	0.001	0.001	0.000	0.000	0.000	0.000
199	A	247	ILE	0	0.012	0.008	48.415	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	ALA	0	0.006	0.012	50.875	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	GLU	-1	-0.868	-0.913	51.755	0.000	0.000	0.000	0.000	0.000	0.000
202	A	250	GLN	0	-0.023	-0.018	53.247	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	ILE	0	0.001	0.003	47.959	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	ALA	0	-0.022	-0.008	52.044	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	GLN	0	-0.018	-0.031	54.446	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	GLU	-1	-0.810	-0.880	53.130	0.000	0.000	0.000	0.000	0.000	0.000
207	A	255	MET	0	-0.093	-0.015	49.949	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	GLN	0	-0.030	-0.006	54.461	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	LYS	1	0.801	0.904	57.127	0.000	0.000	0.000	0.000	0.000	0.000
210	A	258	ASN	0	-0.048	-0.038	53.724	0.001	0.001	0.000	0.000	0.000	0.000
211	A	259	GLY	0	0.010	0.000	56.174	0.000	0.000	0.000	0.000	0.000	0.000
212	A	260	GLY	0	0.057	0.023	52.589	0.000	0.000	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.042	-0.035	49.533	0.001	0.001	0.000	0.000	0.000	0.000
214	A	262	ILE	0	0.001	0.018	47.264	0.000	0.000	0.000	0.000	0.000	0.000
215	A	263	THR	0	-0.004	-0.024	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.905	0.937	51.342	0.001	0.001	0.000	0.000	0.000	0.000
217	A	265	GLU	-1	-0.858	-0.938	51.791	0.002	0.002	0.000	0.000	0.000	0.000
218	A	266	ASP	-1	-0.820	-0.887	48.014	0.008	0.008	0.000	0.000	0.000	0.000
219	A	267	LEU	0	-0.039	-0.017	46.763	0.000	0.000	0.000	0.000	0.000	0.000
220	A	268	ALA	0	0.016	0.006	47.061	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	269	ALA	0	-0.036	-0.003	47.075	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	TYR	0	-0.061	-0.031	38.360	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	LYS	1	0.867	0.930	40.156	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.031	0.038	35.814	0.002	0.002	0.000	0.000	0.000	0.000
225	A	273	VAL	0	-0.043	-0.034	33.910	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	GLU	-1	-0.705	-0.777	30.073	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	275	ARG	1	0.814	0.882	29.119	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	276	THR	0	0.028	0.005	24.331	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	277	PRO	0	-0.007	0.001	21.625	0.005	0.005	0.000	0.000	0.000	0.000
230	A	278	ILE	0	-0.021	0.012	19.958	0.006	0.006	0.000	0.000	0.000	0.000
231	A	279	SER	0	-0.011	-0.011	17.710	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	280	GLY	0	0.008	-0.006	15.290	0.015	0.015	0.000	0.000	0.000	0.000
233	A	281	ASP	-1	-0.874	-0.926	9.084	0.276	0.276	0.000	0.000	0.000	0.000
234	A	282	TYR	0	-0.030	-0.032	8.592	0.107	0.107	0.000	0.000	0.000	0.000
235	A	283	ARG	1	0.815	0.884	3.923	-1.570	-1.448	0.000	-0.020	-0.102	0.000
236	A	284	GLY	0	-0.001	0.008	4.018	-0.294	-0.010	0.000	-0.063	-0.220	0.000
237	A	285	TYR	0	-0.039	-0.001	3.832	-0.280	-0.130	0.000	-0.023	-0.127	0.000
238	A	286	GLN	0	-0.069	-0.043	8.236	0.051	0.051	0.000	0.000	0.000	0.000
239	A	287	VAL	0	-0.003	-0.008	11.836	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	288	TYR	0	0.000	-0.011	14.331	0.017	0.017	0.000	0.000	0.000	0.000
241	A	289	SER	0	0.040	-0.004	18.098	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	290	MET	0	-0.001	0.036	20.880	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	291	PRO	0	0.007	-0.003	24.664	0.009	0.009	0.000	0.000	0.000	0.000
244	A	292	PRO	0	0.013	0.012	26.644	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	293	PRO	0	-0.021	-0.016	29.860	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	294	SER	0	0.017	-0.017	26.748	0.003	0.003	0.000	0.000	0.000	0.000
247	A	295	SER	0	-0.084	-0.058	27.782	0.006	0.006	0.000	0.000	0.000	0.000
248	A	296	GLY	0	0.039	0.004	25.304	0.006	0.006	0.000	0.000	0.000	0.000
249	A	297	GLY	0	0.063	0.033	21.913	0.010	0.010	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.005	-0.014	20.925	0.011	0.011	0.000	0.000	0.000	0.000
251	A	299	HIS	0	0.021	0.011	21.267	0.007	0.007	0.000	0.000	0.000	0.000
252	A	300	ILE	0	0.020	0.022	17.363	0.017	0.017	0.000	0.000	0.000	0.000
253	A	301	VAL	0	0.005	0.003	15.870	0.024	0.024	0.000	0.000	0.000	0.000
254	A	302	GLN	0	-0.021	-0.001	16.717	0.024	0.024	0.000	0.000	0.000	0.000
255	A	303	ILE	0	0.019	0.013	16.778	0.031	0.031	0.000	0.000	0.000	0.000
256	A	304	LEU	0	0.003	0.011	12.061	0.043	0.043	0.000	0.000	0.000	0.000
257	A	305	ASN	0	-0.014	-0.022	13.013	0.112	0.112	0.000	0.000	0.000	0.000
258	A	306	ILE	0	-0.026	-0.001	14.941	0.045	0.045	0.000	0.000	0.000	0.000
259	A	307	LEU	0	0.042	0.010	12.954	0.048	0.048	0.000	0.000	0.000	0.000
260	A	308	GLU	-1	-0.798	-0.875	8.829	0.866	0.866	0.000	0.000	0.000	0.000
261	A	309	ASN	0	-0.106	-0.058	10.431	0.221	0.221	0.000	0.000	0.000	0.000
262	A	310	PHE	0	0.029	0.021	12.097	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	311	ASP	-1	-0.835	-0.914	9.663	1.324	1.324	0.000	0.000	0.000	0.000
264	A	312	MET	0	-0.006	0.001	10.100	-0.166	-0.166	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.828	0.923	7.656	0.115	0.115	0.000	0.000	0.000	0.000
266	A	314	LYS	1	0.807	0.886	10.183	-0.872	-0.872	0.000	0.000	0.000	0.000
267	A	315	TYR	0	0.010	-0.009	12.674	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	316	GLY	0	0.067	0.030	14.581	0.009	0.009	0.000	0.000	0.000	0.000
269	A	317	PHE	0	0.054	0.024	15.632	0.017	0.017	0.000	0.000	0.000	0.000
270	A	318	GLY	0	0.005	0.012	17.379	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	319	SER	0	-0.009	0.001	17.810	0.002	0.002	0.000	0.000	0.000	0.000
272	A	320	ALA	0	0.049	0.004	20.710	0.010	0.010	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.895	-0.923	19.243	0.200	0.200	0.000	0.000	0.000	0.000
274	A	322	ALA	0	0.033	0.014	16.224	0.014	0.014	0.000	0.000	0.000	0.000
275	A	323	MET	0	-0.019	0.001	17.752	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	324	GLN	0	0.013	0.016	20.810	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	325	ILE	0	-0.032	-0.012	16.359	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	326	MET	0	-0.026	-0.005	16.894	0.003	0.003	0.000	0.000	0.000	0.000
279	A	327	ALA	0	0.037	0.023	19.310	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	328	GLU	-1	-0.694	-0.824	22.743	0.125	0.125	0.000	0.000	0.000	0.000
281	A	329	ALA	0	-0.002	0.002	19.224	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	330	GLU	-1	-0.862	-0.958	20.904	0.113	0.113	0.000	0.000	0.000	0.000
283	A	331	LYS	1	0.800	0.894	23.006	-0.125	-0.125	0.000	0.000	0.000	0.000
284	A	332	TYR	0	0.014	-0.003	23.473	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	333	ALA	0	0.010	0.008	22.356	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	334	TYR	0	-0.057	-0.061	24.502	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	335	ALA	0	0.020	0.013	27.393	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	336	ASP	-1	-0.740	-0.847	26.119	0.121	0.121	0.000	0.000	0.000	0.000
289	A	337	ARG	1	0.850	0.929	27.185	-0.067	-0.067	0.000	0.000	0.000	0.000
290	A	338	SER	0	0.014	0.008	29.243	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	339	GLU	-1	-0.913	-0.928	32.140	0.064	0.064	0.000	0.000	0.000	0.000
292	A	340	TYR	0	-0.063	-0.030	29.034	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.059	-0.031	32.932	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	349	VAL	0	0.032	0.007	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	350	PRO	0	0.015	0.021	29.904	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	351	TRP	0	0.036	0.004	27.653	0.001	0.001	0.000	0.000	0.000	0.000
297	A	352	GLN	0	0.033	0.006	25.009	0.011	0.011	0.000	0.000	0.000	0.000
298	A	353	ALA	0	-0.031	-0.009	24.136	0.010	0.010	0.000	0.000	0.000	0.000
299	A	354	LEU	0	-0.023	-0.001	23.688	0.011	0.011	0.000	0.000	0.000	0.000
300	A	355	THR	0	0.029	0.013	19.373	0.023	0.023	0.000	0.000	0.000	0.000
301	A	356	ASN	0	-0.024	-0.013	18.909	0.036	0.036	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.879	0.897	11.211	-0.497	-0.497	0.000	0.000	0.000	0.000
303	A	358	ALA	0	-0.012	0.008	17.608	0.025	0.025	0.000	0.000	0.000	0.000
304	A	359	TYR	0	-0.081	-0.050	20.241	0.002	0.002	0.000	0.000	0.000	0.000
305	A	360	ALA	0	0.053	0.029	17.690	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	361	LYS	1	0.822	0.892	16.419	-0.358	-0.358	0.000	0.000	0.000	0.000
307	A	362	SER	0	-0.065	-0.043	18.749	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	363	ILE	0	0.034	0.008	21.263	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	364	ALA	0	-0.006	-0.002	17.772	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	365	ASP	-1	-0.848	-0.905	19.812	0.323	0.323	0.000	0.000	0.000	0.000
311	A	366	GLN	0	-0.080	-0.035	21.806	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	367	ILE	0	-0.037	-0.011	19.782	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	368	ASP	-1	-0.791	-0.883	22.610	0.195	0.195	0.000	0.000	0.000	0.000
314	A	369	ILE	0	-0.005	-0.003	18.969	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	370	ASN	0	-0.085	-0.067	22.843	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	371	LYS	1	0.809	0.897	26.409	-0.125	-0.125	0.000	0.000	0.000	0.000
317	A	372	ALA	0	-0.017	0.015	27.538	0.010	0.010	0.000	0.000	0.000	0.000
318	A	373	LYN	0	-0.015	-0.017	26.164	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	374	PRO	0	0.003	0.011	30.622	0.000	0.000	0.000	0.000	0.000	0.000
320	A	375	SER	0	-0.002	-0.027	31.570	0.004	0.004	0.000	0.000	0.000	0.000
321	A	376	SER	0	-0.015	-0.011	32.587	0.001	0.001	0.000	0.000	0.000	0.000
322	A	377	GLU	-1	-0.974	-0.987	33.789	0.087	0.087	0.000	0.000	0.000	0.000
323	A	378	ILE	0	-0.022	0.018	28.853	0.003	0.003	0.000	0.000	0.000	0.000
324	A	379	ARG	1	0.798	0.873	28.825	-0.109	-0.109	0.000	0.000	0.000	0.000
325	A	380	PRO	0	0.010	-0.001	34.388	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	381	GLY	0	0.069	0.020	36.610	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	382	LYS	1	0.762	0.857	36.299	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	383	LEU	0	0.005	0.024	37.863	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	384	ALA	0	0.049	0.015	34.210	0.003	0.003	0.000	0.000	0.000	0.000
330	A	385	PRO	0	-0.036	-0.021	36.018	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	386	TYR	0	-0.020	-0.017	36.318	0.002	0.002	0.000	0.000	0.000	0.000
332	A	387	GLU	-1	-0.769	-0.835	31.692	0.031	0.031	0.000	0.000	0.000	0.000
333	A	388	SER	0	-0.006	-0.012	35.239	0.002	0.002	0.000	0.000	0.000	0.000
334	A	389	ASN	0	-0.018	-0.010	32.961	0.004	0.004	0.000	0.000	0.000	0.000
335	A	390	GLN	0	-0.022	-0.022	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	391	ALA	0	0.018	0.008	31.794	0.002	0.002	0.000	0.000	0.000	0.000
337	A	392	THR	0	-0.010	-0.003	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	393	HIS	0	0.017	0.032	24.179	0.011	0.011	0.000	0.000	0.000	0.000
339	A	394	TYR	0	-0.016	-0.020	27.656	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	395	SER	0	-0.042	-0.038	22.985	0.005	0.005	0.000	0.000	0.000	0.000
341	A	396	VAL	0	-0.010	-0.002	24.544	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	397	VAL	0	0.007	0.000	20.123	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	398	ASP	-1	-0.716	-0.841	23.371	-0.086	-0.086	0.000	0.000	0.000	0.000
344	A	399	LYS	1	0.908	0.932	23.506	0.070	0.070	0.000	0.000	0.000	0.000
345	A	400	ASP	-1	-0.922	-0.933	24.209	-0.090	-0.090	0.000	0.000	0.000	0.000
346	A	401	GLY	0	0.018	0.003	20.851	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	402	ASN	0	-0.106	-0.070	20.517	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	403	ALA	0	0.008	0.003	20.444	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	404	VAL	0	-0.004	-0.010	22.426	0.010	0.010	0.000	0.000	0.000	0.000
350	A	405	ALA	0	0.010	0.022	22.510	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	406	VAL	0	-0.009	-0.018	24.627	0.007	0.007	0.000	0.000	0.000	0.000
352	A	407	THR	0	-0.008	-0.020	26.802	0.000	0.000	0.000	0.000	0.000	0.000
353	A	408	TYR	0	-0.101	-0.063	29.246	0.004	0.004	0.000	0.000	0.000	0.000
354	A	409	THR	0	0.029	-0.019	33.045	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	410	LEU	0	0.032	0.037	35.960	0.001	0.001	0.000	0.000	0.000	0.000
356	A	411	ASN	0	-0.042	-0.015	38.196	0.001	0.001	0.000	0.000	0.000	0.000
357	A	412	THR	0	0.021	0.049	38.735	0.002	0.002	0.000	0.000	0.000	0.000
358	A	413	THR	0	0.030	0.021	40.569	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	414	PHE	0	0.016	0.017	41.369	0.001	0.001	0.000	0.000	0.000	0.000
360	A	415	GLY	0	-0.026	-0.011	42.552	0.000	0.000	0.000	0.000	0.000	0.000
361	A	416	THR	0	-0.089	-0.076	43.671	0.001	0.001	0.000	0.000	0.000	0.000
362	A	417	GLY	0	0.044	0.038	46.814	0.000	0.000	0.000	0.000	0.000	0.000
363	A	418	ILE	0	-0.019	0.009	48.643	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	419	VAL	0	0.009	0.012	49.260	0.000	0.000	0.000	0.000	0.000	0.000
365	A	420	ALA	0	0.017	0.004	49.905	0.001	0.001	0.000	0.000	0.000	0.000
366	A	421	GLY	0	0.060	0.051	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	422	GLU	-1	-0.900	-0.964	54.388	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.020	-0.017	50.481	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	424	GLY	0	0.014	0.002	50.397	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	425	ILE	0	-0.026	-0.004	45.149	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	426	LEU	0	0.008	0.023	45.034	0.001	0.001	0.000	0.000	0.000	0.000
372	A	427	LEU	0	0.006	0.014	45.002	0.000	0.000	0.000	0.000	0.000	0.000
373	A	428	ASN	0	-0.024	-0.034	41.389	0.003	0.003	0.000	0.000	0.000	0.000
374	A	429	ASN	0	0.051	0.003	42.923	0.000	0.000	0.000	0.000	0.000	0.000
375	A	430	GLN	0	-0.028	-0.017	37.728	0.002	0.002	0.000	0.000	0.000	0.000
376	A	431	MET	0	-0.025	0.002	42.061	0.001	0.001	0.000	0.000	0.000	0.000
377	A	459	ARG	1	0.831	0.888	35.721	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	460	PRO	0	-0.046	-0.023	37.366	0.003	0.003	0.000	0.000	0.000	0.000
379	A	461	LEU	0	0.029	0.018	32.544	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	462	SER	0	0.018	0.008	31.667	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	463	SER	0	-0.027	-0.038	27.566	0.007	0.007	0.000	0.000	0.000	0.000
382	A	464	MET	0	-0.013	0.019	26.702	0.000	0.000	0.000	0.000	0.000	0.000
383	A	465	SER	0	-0.025	-0.017	22.861	0.007	0.007	0.000	0.000	0.000	0.000
384	A	466	PRO	0	0.001	0.036	22.951	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	467	THR	0	-0.015	-0.027	17.486	0.014	0.014	0.000	0.000	0.000	0.000
386	A	468	ILE	0	-0.025	-0.009	16.953	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	469	VAL	0	-0.020	-0.005	11.266	0.027	0.027	0.000	0.000	0.000	0.000
388	A	470	VAL	0	-0.024	-0.010	11.786	-0.030	-0.030	0.000	0.000	0.000	0.000
389	A	471	LYS	1	0.921	0.946	4.260	1.299	1.362	-0.001	-0.004	-0.058	0.000
390	A	472	ASP	-1	-0.841	-0.907	6.038	-0.802	-0.802	0.000	0.000	0.000	0.000
391	A	473	GLY	0	0.000	0.009	8.814	0.031	0.031	0.000	0.000	0.000	0.000
392	A	474	LYS	1	0.863	0.928	11.830	0.302	0.302	0.000	0.000	0.000	0.000
393	A	475	THR	0	0.020	-0.010	12.741	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	476	TRP	0	0.014	0.011	10.101	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	477	LEU	0	0.041	0.017	13.341	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	478	VAL	0	-0.005	0.003	15.276	0.027	0.027	0.000	0.000	0.000	0.000
397	A	479	THR	0	0.033	0.006	18.002	0.002	0.002	0.000	0.000	0.000	0.000
398	A	480	GLY	0	0.044	0.011	20.649	0.008	0.008	0.000	0.000	0.000	0.000
399	A	481	SER	0	0.007	-0.020	23.245	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	482	PRO	0	0.029	0.040	26.064	0.005	0.005	0.000	0.000	0.000	0.000
401	A	483	GLY	0	0.066	0.028	28.212	0.001	0.001	0.000	0.000	0.000	0.000
402	A	484	GLY	0	0.044	0.035	30.103	0.005	0.005	0.000	0.000	0.000	0.000
403	A	485	SER	0	0.020	-0.009	28.777	0.001	0.001	0.000	0.000	0.000	0.000
404	A	486	ARG	1	0.896	0.955	26.649	-0.029	-0.029	0.000	0.000	0.000	0.000
405	A	487	ILE	0	-0.052	0.014	24.577	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	488	ILE	0	-0.027	-0.005	21.946	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	489	THR	0	0.054	0.006	20.855	0.001	0.001	0.000	0.000	0.000	0.000
408	A	490	THR	0	-0.015	-0.001	20.565	0.001	0.001	0.000	0.000	0.000	0.000
409	A	491	VAL	0	-0.025	-0.013	18.413	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	492	LEU	0	0.009	0.005	15.466	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	493	GLN	0	0.011	-0.015	15.619	0.005	0.005	0.000	0.000	0.000	0.000
412	A	494	MET	0	-0.012	0.023	16.086	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	495	VAL	0	-0.022	0.002	11.696	-0.042	-0.042	0.000	0.000	0.000	0.000
414	A	496	VAL	0	0.022	0.008	11.523	-0.041	-0.041	0.000	0.000	0.000	0.000
415	A	497	ASN	0	-0.023	-0.021	11.565	0.006	0.006	0.000	0.000	0.000	0.000
416	A	498	SER	0	-0.009	-0.009	12.118	-0.050	-0.050	0.000	0.000	0.000	0.000
417	A	499	ILE	0	-0.062	-0.026	6.132	-0.141	-0.141	0.000	0.000	0.000	0.000
418	A	500	ASP	-1	-0.779	-0.849	7.242	0.410	0.410	0.000	0.000	0.000	0.000
419	A	501	TYR	0	-0.004	-0.008	8.484	-0.104	-0.104	0.000	0.000	0.000	0.000
420	A	502	GLY	0	0.020	0.027	10.071	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	503	LEU	0	-0.024	-0.012	10.688	-0.026	-0.026	0.000	0.000	0.000	0.000
422	A	504	ASN	0	0.000	-0.001	13.763	-0.016	-0.016	0.000	0.000	0.000	0.000
423	A	505	VAL	0	0.041	0.002	15.704	0.035	0.035	0.000	0.000	0.000	0.000
424	A	506	ALA	0	0.028	0.024	17.385	0.031	0.031	0.000	0.000	0.000	0.000
425	A	507	GLU	-1	-0.861	-0.929	17.349	-0.167	-0.167	0.000	0.000	0.000	0.000
426	A	508	ALA	0	-0.049	-0.029	15.991	0.027	0.027	0.000	0.000	0.000	0.000
427	A	509	THR	0	-0.039	-0.031	18.015	0.028	0.028	0.000	0.000	0.000	0.000
428	A	510	ASN	0	-0.023	-0.039	21.434	0.022	0.022	0.000	0.000	0.000	0.000
429	A	511	ALA	0	-0.016	0.019	19.940	0.010	0.010	0.000	0.000	0.000	0.000
430	A	512	PRO	0	-0.043	-0.014	22.001	0.005	0.005	0.000	0.000	0.000	0.000
431	A	513	ARG	1	0.820	0.890	22.125	0.018	0.018	0.000	0.000	0.000	0.000
432	A	514	PHE	0	-0.026	-0.050	19.493	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	515	HIS	0	0.011	0.014	23.723	0.002	0.002	0.000	0.000	0.000	0.000
434	A	516	HIS	0	-0.044	-0.005	24.921	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	517	GLN	0	-0.003	-0.001	26.415	0.003	0.003	0.000	0.000	0.000	0.000
436	A	518	TRP	0	0.035	0.019	28.651	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	519	LEU	0	0.014	0.037	30.054	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	520	PRO	0	-0.004	-0.006	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	521	ASP	-1	-0.739	-0.871	31.525	0.090	0.090	0.000	0.000	0.000	0.000
440	A	522	GLU	-1	-0.840	-0.892	31.480	0.047	0.047	0.000	0.000	0.000	0.000
441	A	523	LEU	0	0.021	0.016	25.034	0.004	0.004	0.000	0.000	0.000	0.000
442	A	524	ARG	1	0.828	0.909	28.722	-0.038	-0.038	0.000	0.000	0.000	0.000
443	A	525	VAL	0	-0.019	-0.015	26.615	0.005	0.005	0.000	0.000	0.000	0.000
444	A	526	GLU	-1	-0.690	-0.799	26.457	0.004	0.004	0.000	0.000	0.000	0.000
445	A	527	LYS	1	0.931	0.939	28.890	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	528	GLY	0	0.048	0.016	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	529	PHE	0	-0.009	0.010	21.999	0.000	0.000	0.000	0.000	0.000	0.000
448	A	530	SER	0	-0.030	-0.036	26.314	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	531	PRO	0	0.047	0.000	28.344	0.007	0.007	0.000	0.000	0.000	0.000
450	A	532	ASP	-1	-0.831	-0.884	28.594	0.047	0.047	0.000	0.000	0.000	0.000
451	A	533	THR	0	-0.005	-0.012	23.988	0.010	0.010	0.000	0.000	0.000	0.000
452	A	534	LEU	0	0.012	0.006	26.865	0.008	0.008	0.000	0.000	0.000	0.000
453	A	535	LYS	1	0.798	0.882	29.187	-0.050	-0.050	0.000	0.000	0.000	0.000
454	A	536	LEU	0	-0.004	0.002	26.237	0.003	0.003	0.000	0.000	0.000	0.000
455	A	537	LEU	0	0.012	0.003	24.144	0.008	0.008	0.000	0.000	0.000	0.000
456	A	538	GLU	-1	-0.834	-0.896	27.879	0.059	0.059	0.000	0.000	0.000	0.000
457	A	539	ALA	0	-0.028	-0.004	30.930	0.000	0.000	0.000	0.000	0.000	0.000
458	A	540	LYS	1	0.800	0.899	23.353	-0.171	-0.171	0.000	0.000	0.000	0.000
459	A	541	GLY	0	-0.014	0.002	29.390	0.006	0.006	0.000	0.000	0.000	0.000
460	A	542	GLN	0	-0.054	-0.041	25.820	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	543	LYS	1	0.801	0.881	30.129	-0.083	-0.083	0.000	0.000	0.000	0.000
462	A	544	VAL	0	0.019	0.012	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	545	ALA	0	-0.010	-0.004	31.195	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	546	LEU	0	-0.029	-0.010	31.743	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	547	LYS	1	0.767	0.856	32.364	-0.043	-0.043	0.000	0.000	0.000	0.000
466	A	548	GLU	-1	-0.840	-0.911	33.026	0.018	0.018	0.000	0.000	0.000	0.000
467	A	549	ALA	0	0.024	0.010	30.240	0.004	0.004	0.000	0.000	0.000	0.000
468	A	550	MET	0	-0.069	-0.025	26.248	0.004	0.004	0.000	0.000	0.000	0.000
469	A	551	GLY	0	0.038	0.024	26.476	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	552	SER	0	0.020	-0.012	27.181	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	553	THR	0	-0.045	-0.023	22.063	0.002	0.002	0.000	0.000	0.000	0.000
472	A	554	GLN	0	-0.041	-0.002	24.531	-0.014	-0.014	0.000	0.000	0.000	0.000
473	A	555	SER	0	-0.004	-0.009	19.869	0.007	0.007	0.000	0.000	0.000	0.000
474	A	556	ILE	0	-0.027	-0.007	19.534	-0.005	-0.005	0.000	0.000	0.000	0.000
475	A	557	MET	0	-0.034	-0.004	13.590	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	558	VAL	0	-0.016	-0.003	14.782	0.014	0.014	0.000	0.000	0.000	0.000
477	A	559	GLY	0	0.064	0.049	13.549	-0.056	-0.056	0.000	0.000	0.000	0.000
478	A	560	PRO	0	-0.070	-0.047	10.752	0.039	0.039	0.000	0.000	0.000	0.000
479	A	561	ASP	-1	-0.874	-0.955	13.545	-0.261	-0.261	0.000	0.000	0.000	0.000
480	A	562	GLY	0	0.004	0.009	16.981	0.026	0.026	0.000	0.000	0.000	0.000
481	A	563	GLU	-1	-0.813	-0.863	18.149	-0.157	-0.157	0.000	0.000	0.000	0.000
482	A	564	LEU	0	-0.047	-0.013	17.988	-0.018	-0.018	0.000	0.000	0.000	0.000
483	A	565	TYR	0	0.021	-0.004	16.558	0.002	0.002	0.000	0.000	0.000	0.000
484	A	566	GLY	0	0.046	-0.010	19.266	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	567	ALA	0	-0.065	-0.014	21.373	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	568	SER	0	0.078	0.046	23.182	0.000	0.000	0.000	0.000	0.000	0.000
487	A	569	ASP	-1	-0.748	-0.841	26.048	-0.026	-0.026	0.000	0.000	0.000	0.000
488	A	570	PRO	0	0.024	0.016	26.279	0.004	0.004	0.000	0.000	0.000	0.000
489	A	571	ARG	1	0.651	0.778	24.489	0.016	0.016	0.000	0.000	0.000	0.000
490	A	572	SER	0	-0.068	-0.031	30.660	0.005	0.005	0.000	0.000	0.000	0.000
491	A	573	VAL	0	0.036	0.026	32.487	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	574	ASP	-1	-0.844	-0.930	35.219	-0.025	-0.025	0.000	0.000	0.000	0.000
493	A	575	ASP	-1	-0.802	-0.870	29.745	-0.044	-0.044	0.000	0.000	0.000	0.000
494	A	576	LEU	0	-0.001	-0.022	30.376	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	577	THR	0	-0.007	-0.010	24.152	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	578	ALA	0	-0.009	-0.003	27.583	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	579	GLY	0	0.065	0.014	27.114	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	580	TYR	0	-0.048	-0.029	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)