FMO DATABASE

FMODB ID: 6G39Z

Calculation Name: 2CWX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWX

Chain ID: A

ChEMBL ID:

UniProt ID: O58677

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	OptHSide
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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7282747.523992
FMO2-HF: Nuclear repulsion	7119322.897979
FMO2-HF: Total energy	-163424.626013
FMO2-MP2: Total energy	-163902.179743

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:8:VAL)

Summations of interaction energy for fragment #1(A:8:VAL)

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.
-10.204	-6.823	10.288	-4.684	-8.983	-0.007

Interaction energy analysis for fragmet #1(A:8:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.038

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	10	TRP	0	0.010	0.008	2.447	-3.015	-1.925	4.106	-1.885	-3.311	0.009
4	A	11	TYR	0	-0.008	-0.030	1.947	-5.761	-4.833	6.166	-2.426	-4.667	-0.014
5	A	12	LEU	0	0.017	0.005	3.744	-0.277	0.161	0.006	-0.119	-0.325	-0.001
6	A	13	ASP	-1	-0.839	-0.894	6.002	0.798	0.798	0.000	0.000	0.000	0.000
7	A	14	PHE	0	-0.054	-0.038	6.389	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.091	-0.046	8.707	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.872	-0.953	10.987	0.023	0.023	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.044	-0.019	14.350	0.018	0.018	0.000	0.000	0.000	0.000
11	A	18	ASN	0	-0.048	-0.013	17.196	0.000	0.000	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.078	-0.044	17.263	0.023	0.023	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.951	-0.977	19.319	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	21	PRO	0	-0.051	-0.029	20.268	0.013	0.013	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.021	0.027	22.312	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	23	ARG	1	0.920	0.940	25.029	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.969	-0.995	26.422	0.041	0.041	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.799	-0.875	19.692	0.050	0.050	0.000	0.000	0.000	0.000
19	A	26	LEU	0	-0.057	-0.014	21.499	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.002	0.003	20.693	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.023	-0.012	18.777	0.003	0.003	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.819	-0.891	19.318	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	30	TYR	0	0.027	-0.013	16.563	0.001	0.001	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.069	-0.037	19.197	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	32	PHE	0	0.032	0.002	13.089	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.783	-0.857	16.858	-0.207	-0.207	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.037	0.027	12.114	0.003	0.003	0.000	0.000	0.000	0.000
28	A	35	ASN	0	-0.029	-0.028	12.384	0.076	0.076	0.000	0.000	0.000	0.000
29	A	36	GLY	0	-0.003	-0.001	11.233	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.039	0.004	6.563	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.037	0.017	7.502	0.194	0.194	0.000	0.000	0.000	0.000
32	A	39	PRO	0	0.040	-0.004	9.680	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.860	-0.928	9.625	-0.545	-0.545	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.804	-0.898	3.854	-2.937	-2.330	0.007	-0.196	-0.417	-0.001
35	A	42	ALA	0	-0.042	-0.026	6.715	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.020	0.015	9.250	0.056	0.056	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.079	0.042	7.240	0.129	0.129	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.782	0.868	3.766	1.443	1.761	0.003	-0.058	-0.263	0.000
39	A	46	ILE	0	-0.011	0.006	7.360	0.165	0.165	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.029	0.044	9.809	0.081	0.081	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.054	0.005	6.836	0.052	0.052	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.879	-0.952	8.813	0.009	0.009	0.000	0.000	0.000	0.000
43	A	50	SER	0	-0.041	-0.018	10.798	0.042	0.042	0.000	0.000	0.000	0.000
44	A	51	SER	0	-0.027	-0.047	11.690	0.046	0.046	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.062	-0.020	10.252	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.013	0.036	9.310	0.049	0.049	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.028	-0.035	5.200	0.112	0.112	0.000	0.000	0.000	0.000
48	A	55	TRP	0	0.040	0.013	7.023	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.059	0.008	8.589	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.049	-0.011	11.160	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.013	-0.003	12.016	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	59	TRP	0	0.016	0.018	15.056	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	60	LYS	1	0.895	0.934	15.487	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	61	LEU	0	0.070	0.042	12.021	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	62	PRO	0	-0.049	-0.022	15.292	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.748	-0.870	16.937	0.289	0.289	0.000	0.000	0.000	0.000
57	A	64	MET	0	0.008	0.010	18.550	0.003	0.003	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.024	0.032	14.030	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.911	0.939	13.939	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.909	0.933	15.017	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.013	-0.010	16.334	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	69	MET	0	-0.044	-0.005	9.468	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.016	0.012	12.837	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.925	0.968	11.909	-0.126	-0.126	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.022	-0.009	11.573	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	73	PHE	0	0.023	0.007	14.147	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	74	TYR	0	0.011	0.003	17.182	0.005	0.005	0.000	0.000	0.000	0.000
68	A	75	LEU	0	0.007	-0.015	13.271	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.888	-0.916	17.419	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	77	LYS	1	0.786	0.886	19.596	0.216	0.216	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.004	-0.019	20.728	0.025	0.025	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.042	0.025	22.890	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.828	-0.902	22.695	-0.164	-0.164	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.025	-0.011	19.186	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	82	TYR	0	0.005	0.004	16.577	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	83	ILE	0	0.013	0.008	18.696	0.003	0.003	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.002	0.003	15.481	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.817	0.909	17.479	0.114	0.114	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.018	-0.009	13.160	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.004	0.005	16.586	0.007	0.007	0.000	0.000	0.000	0.000
81	A	88	TYR	0	0.032	-0.005	14.884	0.008	0.008	0.000	0.000	0.000	0.000
82	A	89	PRO	0	0.069	0.032	17.285	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	90	LEU	0	0.028	0.005	20.220	0.001	0.001	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.065	-0.054	19.500	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.047	-0.002	15.674	0.012	0.012	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.055	-0.026	19.655	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.882	-0.920	23.056	0.047	0.047	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.861	-0.961	26.211	0.031	0.031	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.047	0.033	28.725	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.049	-0.014	27.687	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.004	-0.001	27.133	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.025	-0.023	26.470	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.063	0.040	21.331	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	101	LEU	0	0.046	0.057	21.837	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.022	-0.036	21.571	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.111	-0.059	21.479	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.017	0.022	17.868	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.002	-0.023	16.934	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.055	-0.027	18.547	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.064	0.040	18.458	0.003	0.003	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.047	-0.042	14.713	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.025	0.017	13.178	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	110	PHE	0	-0.035	-0.019	15.029	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.016	0.000	16.844	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	112	MET	0	-0.047	0.000	10.854	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	113	LYS	1	1.018	1.001	8.118	0.376	0.376	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.045	-0.025	8.692	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.007	0.003	10.749	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.826	0.907	13.740	0.338	0.338	0.000	0.000	0.000	0.000
110	A	117	ASN	0	-0.076	-0.038	17.091	0.044	0.044	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.042	0.018	15.491	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.884	0.958	18.569	0.128	0.128	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.022	0.029	20.323	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.013	-0.038	21.926	0.011	0.011	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.809	-0.889	23.693	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.001	-0.001	23.441	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	HIS	0	-0.037	-0.025	24.547	0.009	0.009	0.000	0.000	0.000	0.000
118	A	125	PRO	0	0.011	0.012	25.474	0.003	0.003	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.051	0.044	25.534	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	127	TYR	0	0.017	-0.015	28.447	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.835	-0.921	29.318	0.027	0.027	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.049	0.039	26.346	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.046	-0.035	29.195	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.847	0.904	31.912	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	132	HIS	0	-0.066	-0.017	30.815	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	133	PHE	0	-0.056	-0.018	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.955	0.979	35.141	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.039	0.035	37.485	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	PRO	0	-0.057	-0.030	38.650	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.006	0.009	41.742	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	PHE	0	-0.017	-0.013	44.778	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	GLY	0	0.009	-0.011	44.441	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.042	-0.020	45.011	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.006	-0.021	47.419	0.001	0.001	0.000	0.000	0.000	0.000
135	A	142	GLY	0	0.053	0.042	48.767	0.001	0.001	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.014	-0.013	47.006	0.000	0.000	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.727	0.844	50.877	0.014	0.014	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.981	-0.983	53.339	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.002	0.000	50.241	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	MET	0	-0.026	-0.010	53.670	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.043	0.040	56.391	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.056	-0.024	55.901	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.961	0.963	55.537	0.009	0.009	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.843	-0.899	55.262	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.852	0.894	54.524	0.012	0.012	0.000	0.000	0.000	0.000
146	A	153	PRO	0	0.027	0.018	51.578	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.019	0.030	51.092	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.026	-0.034	52.556	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.044	0.013	50.771	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	THR	0	-0.058	-0.035	52.909	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.028	0.004	49.119	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	PRO	0	0.024	0.009	52.582	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.910	0.981	53.186	0.021	0.021	0.000	0.000	0.000	0.000
154	A	161	PRO	0	0.054	0.002	55.017	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.815	0.883	46.148	0.025	0.025	0.000	0.000	0.000	0.000
156	A	163	MET	0	-0.056	-0.018	48.950	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.011	-0.001	53.426	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	TRP	0	0.007	0.024	55.677	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	SER	0	0.023	-0.016	58.194	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	VAL	0	0.021	-0.005	58.998	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	GLH	0	-0.088	-0.084	60.959	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.758	-0.838	62.049	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	170	TYR	0	-0.058	-0.064	53.574	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.009	-0.011	60.289	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.854	-0.879	62.562	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.004	-0.007	59.348	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.006	-0.001	59.461	0.000	0.000	0.000	0.000	0.000	0.000
168	A	175	TYR	0	-0.063	-0.049	60.732	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	GLU	-1	-0.831	-0.898	63.998	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.040	-0.027	57.496	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	TRP	0	-0.017	-0.022	57.123	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.008	-0.022	61.596	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.069	-0.025	64.154	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	GLY	0	0.032	0.014	62.230	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.076	-0.032	56.110	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.722	-0.809	55.252	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.001	-0.001	50.774	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.014	0.013	54.094	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.807	0.897	46.219	0.021	0.021	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.646	-0.758	49.582	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	188	ASP	-1	-0.743	-0.867	47.543	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.733	-0.881	42.578	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.135	-0.062	44.437	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.033	-0.029	46.084	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	THR	0	0.040	0.039	45.599	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	SER	0	0.018	-0.002	48.992	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	PHE	0	-0.052	-0.011	49.828	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.006	-0.018	53.800	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.008	0.001	54.508	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.012	-0.018	55.849	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.945	1.011	55.092	0.005	0.005	0.000	0.000	0.000	0.000
192	A	199	PHE	0	0.074	0.017	50.361	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	GLU	-1	-0.797	-0.897	54.214	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.909	-0.967	56.635	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.785	0.868	51.506	0.010	0.010	0.000	0.000	0.000	0.000
196	A	203	VAL	0	0.002	0.012	54.284	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.880	0.941	57.276	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	LYS	1	0.845	0.931	60.775	0.007	0.007	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.022	-0.035	57.887	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	TYR	0	0.097	0.051	53.946	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	ARG	1	0.971	1.003	60.522	0.004	0.004	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.090	-0.043	62.630	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.822	0.898	57.344	0.006	0.006	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.811	-0.900	62.101	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.768	0.869	64.506	0.007	0.007	0.000	0.000	0.000	0.000
206	A	213	VAL	0	-0.008	-0.015	63.836	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.783	-0.879	60.842	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	215	ALA	0	-0.062	-0.022	65.210	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.835	-0.880	68.795	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	217	THR	0	-0.066	-0.052	65.847	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.016	0.005	67.454	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.831	-0.879	62.342	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	220	THR	0	0.021	0.014	58.098	0.000	0.000	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.735	0.872	58.583	0.010	0.010	0.000	0.000	0.000	0.000
215	A	222	GLU	-1	-0.698	-0.851	53.853	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	223	TYR	0	-0.078	-0.083	53.225	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.008	0.003	48.131	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ILE	0	-0.002	0.001	49.876	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	226	ASN	0	-0.054	-0.026	45.003	0.001	0.001	0.000	0.000	0.000	0.000
220	A	227	ILE	0	0.003	0.003	44.655	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.009	-0.042	40.992	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	GLY	0	-0.029	-0.035	42.260	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	PRO	0	0.026	0.005	40.522	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.062	0.029	38.028	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	ASN	0	0.079	0.038	41.281	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	ILE	0	-0.034	-0.019	44.319	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	MET	0	-0.032	0.006	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.769	-0.858	44.385	0.006	0.006	0.000	0.000	0.000	0.000
229	A	236	LYS	1	0.801	0.889	46.043	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	237	ARG	1	0.858	0.942	47.133	0.006	0.006	0.000	0.000	0.000	0.000
231	A	238	ALA	0	0.035	0.014	46.932	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.803	-0.900	49.073	0.004	0.004	0.000	0.000	0.000	0.000
233	A	240	MET	0	-0.067	-0.028	51.633	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	VAL	0	-0.002	0.006	51.219	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.027	0.014	52.103	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ASN	0	-0.079	-0.051	54.041	0.000	0.000	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.969	-0.987	56.847	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.010	0.019	57.471	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	GLY	0	-0.050	-0.010	54.555	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	247	GLN	0	0.051	0.006	52.662	0.000	0.000	0.000	0.000	0.000	0.000
241	A	248	TYR	0	-0.035	-0.033	48.052	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	VAL	0	-0.012	-0.002	45.421	0.000	0.000	0.000	0.000	0.000	0.000
243	A	250	MET	0	-0.063	-0.018	44.516	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	251	ILE	0	0.030	0.007	39.767	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	ASP	-1	-0.806	-0.898	39.985	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	253	ILE	0	0.011	-0.008	35.015	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.060	-0.018	32.145	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	VAL	0	-0.032	-0.020	33.759	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.001	0.011	35.663	0.001	0.001	0.000	0.000	0.000	0.000
250	A	257	GLY	0	0.020	0.016	32.744	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	TRP	0	0.008	-0.015	28.050	0.004	0.004	0.000	0.000	0.000	0.000
252	A	259	SER	0	0.004	0.011	31.371	0.003	0.003	0.000	0.000	0.000	0.000
253	A	260	ALA	0	0.021	0.007	32.871	0.002	0.002	0.000	0.000	0.000	0.000
254	A	261	LEU	0	0.000	0.003	34.753	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.022	-0.040	31.182	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	TYR	0	0.011	0.009	35.714	0.001	0.001	0.000	0.000	0.000	0.000
257	A	264	MET	0	-0.002	-0.010	38.311	0.000	0.000	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.724	0.869	38.603	0.000	0.000	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.927	-0.974	38.410	0.013	0.013	0.000	0.000	0.000	0.000
260	A	267	VAL	0	0.070	0.040	41.915	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	THR	0	-0.082	-0.063	43.194	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	GLU	-1	-0.833	-0.896	43.597	0.002	0.002	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.920	-0.951	45.763	0.008	0.008	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.105	-0.055	48.248	0.000	0.000	0.000	0.000	0.000	0.000
265	A	272	GLY	0	0.005	0.027	49.103	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.099	-0.041	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.017	-0.009	46.463	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	ILE	0	-0.027	-0.017	40.997	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	276	HIS	0	-0.016	-0.004	43.666	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	277	ALA	0	0.029	0.004	38.774	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	HIS	0	-0.030	-0.038	40.909	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.861	0.930	36.209	0.042	0.042	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.041	0.015	36.619	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	281	MET	0	0.047	0.016	32.482	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	HIS	0	0.051	0.017	32.650	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	283	ALA	0	-0.068	-0.012	31.709	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	284	ALA	0	-0.030	-0.022	31.113	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	285	PHE	0	0.040	0.014	26.639	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	286	THR	0	-0.019	-0.014	27.522	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	287	ARG	1	0.908	0.964	29.910	0.060	0.060	0.000	0.000	0.000	0.000
281	A	288	ASN	0	0.027	0.016	25.410	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	289	PRO	0	0.015	-0.004	27.180	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	290	ARG	1	0.802	0.870	22.379	0.166	0.166	0.000	0.000	0.000	0.000
284	A	291	HIS	0	0.008	0.009	19.423	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	292	GLY	0	-0.009	0.004	22.513	0.013	0.013	0.000	0.000	0.000	0.000
286	A	293	ILE	0	0.021	0.015	23.131	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.002	-0.001	25.503	0.008	0.008	0.000	0.000	0.000	0.000
288	A	295	MET	0	0.022	0.014	28.157	0.005	0.005	0.000	0.000	0.000	0.000
289	A	296	LEU	0	0.001	0.011	29.351	0.005	0.005	0.000	0.000	0.000	0.000
290	A	297	ALA	0	0.065	0.040	26.305	0.006	0.006	0.000	0.000	0.000	0.000
291	A	298	LEU	0	-0.015	-0.012	28.313	0.006	0.006	0.000	0.000	0.000	0.000
292	A	299	ALA	0	0.018	-0.011	30.419	0.005	0.005	0.000	0.000	0.000	0.000
293	A	300	LYS	1	0.813	0.899	28.707	0.047	0.047	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.059	0.027	28.910	0.004	0.004	0.000	0.000	0.000	0.000
295	A	302	ALA	0	-0.013	-0.015	30.905	0.004	0.004	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.748	0.877	34.431	0.021	0.021	0.000	0.000	0.000	0.000
297	A	304	MET	0	-0.004	0.002	29.271	0.001	0.001	0.000	0.000	0.000	0.000
298	A	305	ILE	0	-0.016	-0.007	31.942	0.003	0.003	0.000	0.000	0.000	0.000
299	A	306	GLY	0	-0.013	-0.011	35.436	0.003	0.003	0.000	0.000	0.000	0.000
300	A	307	VAL	0	-0.057	-0.028	37.655	0.001	0.001	0.000	0.000	0.000	0.000
301	A	308	ASP	-1	-0.692	-0.846	40.114	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	309	GLN	0	0.008	-0.004	42.932	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.004	0.007	36.460	0.000	0.000	0.000	0.000	0.000	0.000
304	A	311	HIS	0	-0.004	0.018	40.317	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	THR	0	0.019	-0.013	38.223	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	313	GLY	0	-0.044	-0.031	39.076	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.018	-0.028	41.686	0.001	0.001	0.000	0.000	0.000	0.000
308	A	315	ALA	0	0.030	0.014	43.957	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	316	VAL	0	-0.028	-0.003	46.116	0.002	0.002	0.000	0.000	0.000	0.000
310	A	317	GLY	0	0.036	0.023	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	LYS	1	0.907	0.939	47.845	0.030	0.030	0.000	0.000	0.000	0.000
312	A	319	MET	0	-0.026	0.020	40.348	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	320	ALA	0	0.066	0.052	43.827	0.001	0.001	0.000	0.000	0.000	0.000
314	A	321	GLY	0	-0.036	-0.021	40.110	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	322	ASN	0	0.020	-0.007	35.172	0.003	0.003	0.000	0.000	0.000	0.000
316	A	323	TYR	0	0.043	0.019	38.958	0.000	0.000	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.841	-0.932	36.869	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	325	GLU	-1	-0.979	-0.974	32.190	-0.074	-0.074	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.011	-0.009	35.909	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	LYS	1	0.833	0.905	38.665	0.037	0.037	0.000	0.000	0.000	0.000
321	A	328	ARG	1	0.916	0.967	31.795	0.068	0.068	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.021	-0.012	34.051	0.002	0.002	0.000	0.000	0.000	0.000
323	A	330	ASN	0	0.047	0.020	36.289	0.002	0.002	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.746	-0.857	38.441	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	332	PHE	0	-0.012	0.010	33.601	0.002	0.002	0.000	0.000	0.000	0.000
326	A	333	LEU	0	-0.034	-0.017	36.587	0.003	0.003	0.000	0.000	0.000	0.000
327	A	334	LEU	0	0.017	0.003	38.679	0.003	0.003	0.000	0.000	0.000	0.000
328	A	335	SER	0	-0.062	-0.014	37.525	0.002	0.002	0.000	0.000	0.000	0.000
329	A	336	LYS	1	0.875	0.924	39.503	0.009	0.009	0.000	0.000	0.000	0.000
330	A	337	TRP	0	0.024	-0.012	30.975	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.827	-0.907	35.428	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	339	HIS	0	-0.035	-0.017	35.755	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	340	ILE	0	-0.011	0.020	35.576	0.000	0.000	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.959	0.994	39.078	0.002	0.002	0.000	0.000	0.000	0.000
335	A	342	PRO	0	0.004	0.007	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	343	VAL	0	0.006	0.003	38.985	0.001	0.001	0.000	0.000	0.000	0.000
337	A	344	PHE	0	0.044	0.022	42.030	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	345	PRO	0	-0.018	-0.003	41.874	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	346	VAL	0	-0.019	0.005	42.856	0.001	0.001	0.000	0.000	0.000	0.000
340	A	347	ALA	0	0.033	0.003	43.669	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	348	SER	0	-0.004	-0.015	44.750	0.002	0.002	0.000	0.000	0.000	0.000
342	A	349	GLY	0	0.038	0.028	45.560	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	350	GLY	0	-0.062	-0.047	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	LEU	0	0.023	0.032	48.976	0.000	0.000	0.000	0.000	0.000	0.000
345	A	352	HIS	0	0.047	0.004	52.102	0.002	0.002	0.000	0.000	0.000	0.000
346	A	353	PRO	0	0.089	0.032	55.760	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	354	GLY	0	0.049	0.021	57.944	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	LEU	0	-0.053	-0.025	51.997	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	356	MET	0	-0.016	0.009	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	357	PRO	0	0.068	0.021	54.130	0.000	0.000	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.857	-0.902	50.596	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	359	LEU	0	0.013	-0.003	47.920	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	360	ILE	0	0.018	0.007	49.484	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	361	ARG	1	0.819	0.908	50.001	0.030	0.030	0.000	0.000	0.000	0.000
355	A	362	LEU	0	-0.075	-0.027	46.698	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	363	PHE	0	-0.031	-0.047	42.136	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	364	GLY	0	0.036	0.041	46.781	0.000	0.000	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.858	0.880	49.351	0.016	0.016	0.000	0.000	0.000	0.000
359	A	366	ASP	-1	-0.850	-0.898	47.399	-0.016	-0.016	0.000	0.000	0.000	0.000
360	A	367	LEU	0	-0.028	-0.022	45.793	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	368	VAL	0	0.026	0.028	47.275	0.001	0.001	0.000	0.000	0.000	0.000
362	A	369	ILE	0	-0.016	-0.016	47.967	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	370	GLN	0	-0.003	-0.015	45.902	0.001	0.001	0.000	0.000	0.000	0.000
364	A	371	ALA	0	0.002	-0.009	50.061	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	372	GLY	0	0.057	0.018	51.956	0.001	0.001	0.000	0.000	0.000	0.000
366	A	373	GLY	0	-0.103	-0.062	52.970	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	GLY	0	0.051	0.022	54.591	0.000	0.000	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.005	0.017	56.658	0.001	0.001	0.000	0.000	0.000	0.000
369	A	376	MET	0	-0.036	-0.030	56.653	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	GLY	0	-0.046	-0.015	58.656	0.000	0.000	0.000	0.000	0.000	0.000
371	A	378	HIS	0	-0.010	0.011	60.144	0.000	0.000	0.000	0.000	0.000	0.000
372	A	379	PRO	0	-0.004	-0.017	62.825	0.000	0.000	0.000	0.000	0.000	0.000
373	A	380	ASP	-1	-0.839	-0.895	66.143	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	381	GLY	0	0.015	0.015	64.990	0.001	0.001	0.000	0.000	0.000	0.000
375	A	382	PRO	0	0.034	-0.007	61.305	0.000	0.000	0.000	0.000	0.000	0.000
376	A	383	ARG	1	0.914	0.963	62.479	0.010	0.010	0.000	0.000	0.000	0.000
377	A	384	ALA	0	0.032	0.010	64.752	0.000	0.000	0.000	0.000	0.000	0.000
378	A	385	GLY	0	0.023	0.000	61.587	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	ALA	0	-0.056	-0.018	60.183	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	387	LYS	1	0.843	0.914	61.256	0.013	0.013	0.000	0.000	0.000	0.000
381	A	388	ALA	0	0.002	0.002	62.381	0.000	0.000	0.000	0.000	0.000	0.000
382	A	389	LEU	0	-0.035	-0.028	55.289	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	390	ARG	1	0.839	0.887	59.191	0.012	0.012	0.000	0.000	0.000	0.000
384	A	391	ASP	-1	-0.770	-0.866	60.682	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	392	ALA	0	-0.045	-0.036	59.332	0.000	0.000	0.000	0.000	0.000	0.000
386	A	393	ILE	0	-0.035	-0.021	55.463	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	394	ASP	-1	-0.903	-0.952	58.437	-0.014	-0.014	0.000	0.000	0.000	0.000
388	A	395	ALA	0	-0.010	-0.007	61.369	0.000	0.000	0.000	0.000	0.000	0.000
389	A	396	ALA	0	-0.028	-0.014	56.768	0.000	0.000	0.000	0.000	0.000	0.000
390	A	397	ILE	0	-0.067	-0.030	56.547	0.000	0.000	0.000	0.000	0.000	0.000
391	A	398	GLU	-1	-0.914	-0.947	58.782	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	399	GLY	0	-0.034	-0.007	60.845	0.000	0.000	0.000	0.000	0.000	0.000
393	A	400	VAL	0	-0.059	-0.024	61.761	0.000	0.000	0.000	0.000	0.000	0.000
394	A	401	ASP	-1	-0.870	-0.933	62.981	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	402	LEU	0	0.001	-0.010	59.308	0.001	0.001	0.000	0.000	0.000	0.000
396	A	403	ASP	-1	-0.924	-0.965	63.755	-0.018	-0.018	0.000	0.000	0.000	0.000
397	A	404	GLU	-1	-0.811	-0.893	66.918	-0.014	-0.014	0.000	0.000	0.000	0.000
398	A	405	LYS	1	0.876	0.943	64.551	0.015	0.015	0.000	0.000	0.000	0.000
399	A	406	ALA	0	-0.021	-0.015	66.995	0.001	0.001	0.000	0.000	0.000	0.000
400	A	407	LYS	1	0.739	0.853	68.507	0.015	0.015	0.000	0.000	0.000	0.000
401	A	408	SER	0	-0.044	-0.009	70.179	0.001	0.001	0.000	0.000	0.000	0.000
402	A	409	SER	0	-0.010	0.006	67.664	0.000	0.000	0.000	0.000	0.000	0.000
403	A	410	PRO	0	0.009	-0.006	68.984	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	411	GLU	-1	-0.768	-0.878	66.542	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	412	LEU	0	0.051	0.025	62.495	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	413	LYS	1	0.946	0.978	65.371	0.013	0.013	0.000	0.000	0.000	0.000
407	A	414	LYS	1	0.778	0.879	67.465	0.013	0.013	0.000	0.000	0.000	0.000
408	A	415	SER	0	0.008	0.010	61.645	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	416	LEU	0	0.016	0.005	61.611	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	417	ARG	1	0.945	0.964	63.802	0.016	0.016	0.000	0.000	0.000	0.000
411	A	418	GLU	-1	-0.949	-0.973	62.648	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	419	VAL	0	0.063	0.031	58.895	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	420	GLY	0	-0.035	-0.014	61.198	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	421	LEU	0	-0.090	-0.055	63.210	0.000	0.000	0.000	0.000	0.000	0.000
415	A	422	SER	0	0.013	0.023	60.240	0.000	0.000	0.000	0.000	0.000	0.000
416	A	423	LYS	1	0.856	0.946	58.626	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:VAL)