FMO DATABASE

FMODB ID: YNZN2

Calculation Name: 4R27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R27

Chain ID: A

ChEMBL ID:

UniProt ID: L0ELG0

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	417
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7570443.860252
FMO2-HF: Nuclear repulsion	7410775.787811
FMO2-HF: Total energy	-159668.072441
FMO2-MP2: Total energy	-160139.863192

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:17:ASN)

Summations of interaction energy for fragment #1(A:17:ASN)

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.
-25.889	-25.263	15.869	-7.04	-9.455	0.008

Interaction energy analysis for fragmet #1(A:17:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.039

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	19	PHE	0	0.023	0.009	1.866	-13.757	-13.981	10.363	-4.715	-5.424	0.038
4	A	20	PRO	0	0.016	0.018	3.266	-2.545	-1.971	0.250	0.008	-0.832	-0.001
5	A	21	GLN	0	0.016	-0.015	5.988	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	22	ASP	-1	-0.931	-0.959	7.299	-0.488	-0.488	0.000	0.000	0.000	0.000
7	A	23	PHE	0	-0.070	-0.022	7.114	0.321	0.321	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.040	-0.023	9.099	-0.336	-0.336	0.000	0.000	0.000	0.000
9	A	25	TRP	0	0.067	0.039	5.831	0.122	0.122	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.017	-0.007	11.443	-0.170	-0.170	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.025	0.000	15.191	0.060	0.060	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.038	0.004	18.299	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	29	THR	0	-0.052	-0.032	21.401	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.067	0.035	25.123	0.007	0.007	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.032	-0.004	28.291	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	32	HIS	0	-0.055	-0.051	31.139	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.018	-0.018	29.493	0.000	0.000	0.000	0.000	0.000	0.000
18	A	34	VAL	0	0.008	-0.003	27.619	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	35	GLU	-1	-0.846	-0.874	31.042	0.008	0.008	0.000	0.000	0.000	0.000
20	A	36	GLY	0	0.072	0.052	33.214	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	37	ASN	0	-0.043	-0.037	36.648	0.000	0.000	0.000	0.000	0.000	0.000
22	A	38	ASN	0	-0.011	-0.010	36.125	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	39	VAL	0	0.006	0.015	39.004	0.007	0.007	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.097	-0.044	41.986	0.002	0.002	0.000	0.000	0.000	0.000
25	A	41	SER	0	-0.025	-0.038	38.996	0.004	0.004	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.779	-0.919	39.721	0.080	0.080	0.000	0.000	0.000	0.000
27	A	43	VAL	0	0.003	0.009	36.918	0.000	0.000	0.000	0.000	0.000	0.000
28	A	44	TRP	0	0.057	0.038	40.266	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	45	PHE	0	-0.030	-0.023	42.031	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.026	-0.034	41.322	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.734	-0.829	39.326	0.063	0.063	0.000	0.000	0.000	0.000
32	A	48	HIS	0	-0.042	-0.011	43.746	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	49	LEU	0	-0.094	-0.026	47.258	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	50	PRO	0	-0.037	-0.043	49.134	0.002	0.002	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.027	-0.020	50.543	0.000	0.000	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.028	0.011	44.823	0.007	0.007	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.029	0.004	40.947	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	54	PHE	0	-0.048	-0.030	37.914	0.007	0.007	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.003	0.009	40.568	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.892	-0.951	39.059	0.059	0.059	0.000	0.000	0.000	0.000
41	A	57	PRO	0	0.002	-0.002	40.787	0.004	0.004	0.000	0.000	0.000	0.000
42	A	58	SER	0	-0.010	-0.015	37.171	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	59	GLY	0	0.014	0.021	38.281	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.843	-0.939	38.017	0.004	0.004	0.000	0.000	0.000	0.000
45	A	61	ALA	0	0.006	0.014	33.582	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	62	VAL	0	-0.046	-0.022	29.555	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.757	-0.885	32.749	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	64	HIS	0	-0.006	-0.019	26.454	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.037	-0.020	31.217	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	66	HIS	0	-0.084	-0.078	33.717	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.861	0.954	31.059	0.038	0.038	0.000	0.000	0.000	0.000
52	A	68	TYR	0	0.018	0.019	28.167	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.811	0.886	26.980	0.160	0.160	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.872	-0.941	26.542	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.778	-0.844	25.544	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	72	ILE	0	0.008	-0.018	21.915	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.020	0.023	21.574	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.052	-0.030	21.703	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	75	ILE	0	-0.017	-0.014	18.174	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	76	ALA	0	0.046	0.012	17.248	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	77	GLY	0	-0.036	-0.001	16.887	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.110	-0.073	16.850	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	79	GLY	0	-0.050	-0.022	13.074	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.017	0.013	12.100	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	81	THR	0	0.038	0.009	10.392	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	82	SER	0	-0.063	-0.029	13.439	0.047	0.047	0.000	0.000	0.000	0.000
67	A	83	TYR	0	0.016	0.001	15.976	0.008	0.008	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.844	0.931	19.361	-0.239	-0.239	0.000	0.000	0.000	0.000
69	A	85	PHE	0	0.008	0.009	21.362	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	86	SER	0	0.011	-0.007	25.149	0.007	0.007	0.000	0.000	0.000	0.000
71	A	87	VAL	0	-0.040	-0.002	28.435	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	88	GLU	-1	-0.755	-0.870	31.198	0.082	0.082	0.000	0.000	0.000	0.000
73	A	89	TRP	0	0.053	0.011	34.399	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	90	ALA	0	0.012	0.000	37.069	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.793	0.885	35.387	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	92	ILE	0	-0.020	-0.001	35.081	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.750	-0.866	38.846	0.030	0.030	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.032	-0.001	41.944	0.005	0.005	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.855	-0.934	43.957	0.027	0.027	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.844	-0.893	45.926	0.037	0.037	0.000	0.000	0.000	0.000
81	A	97	GLY	0	-0.044	-0.031	45.728	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	98	HIS	0	-0.093	-0.036	46.483	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	99	PHE	0	-0.002	-0.014	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.011	0.009	41.242	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.064	0.018	40.113	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.001	0.010	39.398	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	103	ALA	0	-0.007	-0.007	37.677	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.016	0.016	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.834	-0.923	34.581	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	106	HIS	1	0.772	0.919	32.585	0.019	0.019	0.000	0.000	0.000	0.000
91	A	107	TYR	0	-0.016	-0.054	30.353	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.965	0.996	29.999	0.078	0.078	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.965	0.985	29.979	0.056	0.056	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.017	0.009	26.743	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	111	LEU	0	0.020	0.004	25.018	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	112	GLU	-1	-0.950	-0.983	25.245	-0.143	-0.143	0.000	0.000	0.000	0.000
97	A	113	ALA	0	0.016	0.008	26.173	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	114	CYS	0	-0.036	-0.002	21.551	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.989	0.997	21.344	0.159	0.159	0.000	0.000	0.000	0.000
100	A	116	GLU	-1	-0.899	-0.916	22.095	-0.255	-0.255	0.000	0.000	0.000	0.000
101	A	117	HIS	0	-0.049	-0.035	20.599	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	118	GLY	0	-0.017	0.005	17.803	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.031	-0.008	16.573	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	120	THR	0	-0.004	-0.005	15.874	0.024	0.024	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.003	0.000	18.038	0.043	0.043	0.000	0.000	0.000	0.000
106	A	122	VAL	0	-0.021	-0.018	17.995	0.015	0.015	0.000	0.000	0.000	0.000
107	A	123	VAL	0	0.049	0.032	21.148	0.002	0.002	0.000	0.000	0.000	0.000
108	A	124	THR	0	-0.037	-0.021	24.910	0.027	0.027	0.000	0.000	0.000	0.000
109	A	125	PHE	0	-0.026	-0.042	26.735	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	126	HIS	0	0.033	0.020	29.953	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	127	HIS	0	0.058	0.007	26.409	0.006	0.006	0.000	0.000	0.000	0.000
112	A	128	PHE	0	0.003	0.026	30.265	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	129	ALA	0	-0.018	-0.010	33.851	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.007	0.000	36.063	0.000	0.000	0.000	0.000	0.000	0.000
115	A	131	PRO	0	0.009	0.006	38.779	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	132	LEU	0	0.009	0.017	41.723	0.005	0.005	0.000	0.000	0.000	0.000
117	A	133	TRP	0	-0.036	-0.033	43.102	0.005	0.005	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.023	0.020	40.499	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.005	-0.019	42.633	0.003	0.003	0.000	0.000	0.000	0.000
120	A	136	ARG	1	0.865	0.945	45.881	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	137	SER	0	-0.062	-0.026	46.839	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.043	0.023	47.118	0.002	0.002	0.000	0.000	0.000	0.000
123	A	139	GLY	0	0.009	0.017	43.369	0.006	0.006	0.000	0.000	0.000	0.000
124	A	140	TRP	0	-0.033	-0.027	35.669	0.003	0.003	0.000	0.000	0.000	0.000
125	A	141	GLU	-1	-0.748	-0.868	40.659	0.112	0.112	0.000	0.000	0.000	0.000
126	A	142	GLY	0	-0.006	0.020	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.957	-1.008	43.798	0.068	0.068	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.879	0.924	44.760	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	145	THR	0	-0.065	-0.029	39.475	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	146	PRO	0	0.003	0.008	38.772	0.000	0.000	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.826	-0.932	38.965	0.065	0.065	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.061	-0.019	41.030	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	149	PHE	0	0.023	0.014	32.237	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.061	0.040	36.235	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	151	ARG	1	0.850	0.911	37.224	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.087	-0.063	33.211	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	153	CYS	0	-0.006	-0.012	33.083	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.034	0.017	34.250	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	155	ARG	1	0.855	0.943	36.414	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	156	VAL	0	0.044	0.011	31.660	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.037	-0.003	29.058	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.039	-0.015	33.038	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	159	HIS	0	-0.071	-0.037	34.792	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.057	-0.046	29.689	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.081	0.040	29.487	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.956	-0.975	28.063	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	163	LEU	0	-0.112	-0.056	26.095	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	164	ILE	0	-0.022	0.000	24.192	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	165	GLY	0	0.020	0.014	20.329	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.036	-0.022	18.032	0.015	0.015	0.000	0.000	0.000	0.000
151	A	167	ALA	0	-0.005	0.005	21.434	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	168	CYS	0	-0.013	-0.004	22.728	0.041	0.041	0.000	0.000	0.000	0.000
153	A	169	THR	0	-0.005	-0.006	25.112	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.010	-0.022	28.589	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	171	ASN	0	0.025	0.025	26.201	0.037	0.037	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.825	-0.917	26.212	0.260	0.260	0.000	0.000	0.000	0.000
157	A	173	PRO	0	-0.029	-0.022	28.597	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	174	ASN	0	0.050	0.000	27.773	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.055	0.038	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	176	PRO	0	-0.043	-0.021	31.954	0.001	0.001	0.000	0.000	0.000	0.000
161	A	177	TRP	0	0.021	0.015	34.264	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	178	LEU	0	0.003	0.009	29.695	0.001	0.001	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.014	-0.007	33.756	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.896	-0.904	35.975	0.153	0.153	0.000	0.000	0.000	0.000
165	A	181	SER	0	-0.047	0.003	35.510	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	PHE	0	-0.066	-0.027	32.423	0.003	0.003	0.000	0.000	0.000	0.000
167	A	183	GLY	0	0.063	-0.031	38.453	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	184	ILE	0	-0.144	-0.067	37.178	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	185	GLY	0	0.001	-0.018	40.236	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	186	GLY	0	0.015	0.024	41.785	0.002	0.002	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.915	-0.960	42.728	0.111	0.111	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.005	0.007	45.989	0.001	0.001	0.000	0.000	0.000	0.000
173	A	189	PRO	0	0.104	0.036	46.818	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	190	GLU	-1	-0.908	-0.969	48.957	0.090	0.090	0.000	0.000	0.000	0.000
175	A	191	ASN	0	-0.107	-0.057	50.568	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.813	0.889	43.861	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	193	GLY	0	0.008	-0.014	49.719	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	194	LYS	1	0.898	0.965	49.984	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	195	VAL	0	0.018	0.029	46.809	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	196	PRO	0	0.033	0.001	49.833	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	197	MET	0	-0.023	0.013	42.934	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	198	TRP	0	0.070	0.016	42.495	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.033	0.032	49.053	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.050	-0.031	51.129	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.013	0.006	48.087	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	202	ALA	0	0.061	0.022	50.030	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.026	-0.001	52.209	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.902	0.951	52.362	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.005	-0.004	47.850	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	206	GLY	0	-0.079	-0.017	52.406	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.047	-0.018	50.829	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.821	-0.922	54.192	0.064	0.064	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.063	0.003	51.299	0.002	0.002	0.000	0.000	0.000	0.000
194	A	210	SER	0	-0.084	-0.023	49.924	0.005	0.005	0.000	0.000	0.000	0.000
195	A	211	THR	0	-0.008	-0.023	49.097	0.005	0.005	0.000	0.000	0.000	0.000
196	A	212	VAL	0	-0.056	-0.014	45.965	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	ALA	0	0.025	0.009	42.743	0.004	0.004	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.031	0.027	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	PHE	0	0.017	0.002	32.067	0.003	0.003	0.000	0.000	0.000	0.000
200	A	216	GLN	0	0.066	0.020	34.678	0.006	0.006	0.000	0.000	0.000	0.000
201	A	217	PHE	0	-0.006	-0.010	35.989	0.005	0.005	0.000	0.000	0.000	0.000
202	A	218	CYS	0	-0.090	-0.018	38.717	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	219	SER	0	0.031	0.012	38.163	0.004	0.004	0.000	0.000	0.000	0.000
204	A	220	THR	0	0.007	0.044	39.395	0.000	0.000	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.743	-0.882	40.564	0.160	0.160	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.004	-0.006	41.497	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.073	0.024	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	224	PHE	0	-0.040	-0.007	33.882	0.003	0.003	0.000	0.000	0.000	0.000
209	A	225	ASN	0	-0.010	-0.021	37.106	0.010	0.010	0.000	0.000	0.000	0.000
210	A	226	VAL	0	-0.061	-0.019	38.826	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	227	LYS	1	0.858	0.947	34.243	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	228	LEU	0	0.023	0.019	32.845	0.001	0.001	0.000	0.000	0.000	0.000
213	A	229	ALA	0	0.027	0.016	34.653	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.011	0.020	35.608	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	231	HIS	0	-0.014	0.004	27.489	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.905	0.952	30.200	-0.189	-0.189	0.000	0.000	0.000	0.000
217	A	233	ALA	0	0.008	-0.006	33.780	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.027	-0.015	32.415	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	235	THR	0	0.006	-0.013	28.693	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.960	-0.973	30.968	0.053	0.053	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.004	-0.001	33.757	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	238	ILE	0	-0.020	-0.015	28.184	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	239	LYS	1	0.817	0.885	25.651	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.043	-0.016	31.023	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	241	HIS	0	-0.091	-0.032	32.286	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.835	0.906	23.821	0.037	0.037	0.000	0.000	0.000	0.000
227	A	243	PRO	0	0.029	0.031	28.292	0.015	0.015	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.909	-0.962	24.649	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.021	0.008	23.108	0.004	0.004	0.000	0.000	0.000	0.000
230	A	246	ARG	1	0.943	0.969	15.292	-0.236	-0.236	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.006	-0.023	22.537	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.074	0.042	23.413	0.020	0.020	0.000	0.000	0.000	0.000
233	A	249	TRP	0	-0.070	-0.030	24.408	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	250	THR	0	-0.026	-0.035	22.840	0.027	0.027	0.000	0.000	0.000	0.000
235	A	251	LEU	0	-0.017	-0.012	23.745	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.028	0.030	24.223	0.033	0.033	0.000	0.000	0.000	0.000
237	A	253	ASN	0	0.017	0.011	23.622	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	254	SER	0	0.004	-0.011	23.777	0.054	0.054	0.000	0.000	0.000	0.000
239	A	255	ASP	-1	-0.833	-0.930	23.411	0.555	0.555	0.000	0.000	0.000	0.000
240	A	256	ILE	0	-0.013	0.004	25.255	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	257	GLN	0	-0.026	-0.016	25.909	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	258	SER	0	0.001	-0.005	30.566	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	259	VAL	0	-0.011	0.005	33.886	0.012	0.012	0.000	0.000	0.000	0.000
244	A	260	PRO	0	-0.007	-0.016	36.628	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	261	GLY	0	-0.011	-0.005	39.879	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.028	0.019	38.395	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	263	GLU	-1	-0.883	-0.947	36.575	0.240	0.240	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.927	-0.977	36.807	0.207	0.207	0.000	0.000	0.000	0.000
249	A	265	ILE	0	0.004	0.009	37.788	0.002	0.002	0.000	0.000	0.000	0.000
250	A	266	ALA	0	0.027	0.011	33.312	0.005	0.005	0.000	0.000	0.000	0.000
251	A	267	ALA	0	-0.066	-0.027	33.659	0.015	0.015	0.000	0.000	0.000	0.000
252	A	268	GLN	0	-0.049	-0.037	34.608	0.007	0.007	0.000	0.000	0.000	0.000
253	A	269	VAL	0	0.031	0.014	32.315	0.000	0.000	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.837	0.906	28.104	-0.343	-0.343	0.000	0.000	0.000	0.000
255	A	271	ARG	1	0.815	0.911	30.797	-0.254	-0.254	0.000	0.000	0.000	0.000
256	A	272	ASP	-1	-0.847	-0.916	33.121	0.209	0.209	0.000	0.000	0.000	0.000
257	A	273	VAL	0	-0.017	-0.004	29.975	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.022	-0.007	26.146	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	275	GLU	-1	-0.848	-0.919	28.239	0.338	0.338	0.000	0.000	0.000	0.000
260	A	276	ARG	1	0.841	0.913	29.498	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	277	PHE	0	0.019	0.003	28.962	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	278	LEU	0	-0.021	0.014	23.604	0.000	0.000	0.000	0.000	0.000	0.000
263	A	279	GLU	-1	-0.890	-0.951	27.098	0.264	0.264	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.050	-0.027	29.732	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	281	SER	0	0.002	-0.017	25.347	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.820	0.921	26.169	-0.304	-0.304	0.000	0.000	0.000	0.000
267	A	283	GLY	0	-0.080	-0.030	26.681	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	284	ASP	-1	-0.859	-0.911	24.693	0.213	0.213	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.784	-0.880	21.612	0.177	0.177	0.000	0.000	0.000	0.000
270	A	286	PHE	0	-0.096	-0.049	18.448	0.041	0.041	0.000	0.000	0.000	0.000
271	A	287	VAL	0	0.035	0.020	19.783	-0.049	-0.049	0.000	0.000	0.000	0.000
272	A	288	GLY	0	-0.011	-0.004	19.250	0.069	0.069	0.000	0.000	0.000	0.000
273	A	289	ILE	0	-0.024	-0.028	18.383	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	290	GLN	0	0.021	0.055	19.277	0.033	0.033	0.000	0.000	0.000	0.000
275	A	291	THR	0	0.018	-0.005	20.076	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	292	TYR	0	0.015	-0.012	20.927	0.032	0.032	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.034	0.044	22.852	0.020	0.020	0.000	0.000	0.000	0.000
278	A	294	ARG	1	0.771	0.849	24.587	-0.364	-0.364	0.000	0.000	0.000	0.000
279	A	295	THR	0	-0.019	0.021	26.685	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.010	0.016	30.108	0.010	0.010	0.000	0.000	0.000	0.000
281	A	297	TYR	0	0.024	0.000	32.543	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	298	GLY	0	0.015	-0.005	36.065	0.010	0.010	0.000	0.000	0.000	0.000
283	A	299	PRO	0	-0.030	-0.022	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	300	ASP	-1	-0.964	-0.968	42.423	0.148	0.148	0.000	0.000	0.000	0.000
285	A	301	GLY	0	0.017	0.010	39.746	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	302	HIS	0	-0.029	-0.024	34.006	0.020	0.020	0.000	0.000	0.000	0.000
287	A	303	ALA	0	-0.013	-0.015	36.154	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	304	PRO	0	-0.032	-0.012	34.197	0.015	0.015	0.000	0.000	0.000	0.000
289	A	305	ALA	0	0.045	0.045	32.412	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.092	-0.096	34.177	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.914	-0.962	32.631	0.231	0.231	0.000	0.000	0.000	0.000
292	A	308	GLY	0	-0.005	0.040	31.402	0.003	0.003	0.000	0.000	0.000	0.000
293	A	309	VAL	0	0.023	0.008	25.623	0.015	0.015	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.088	-0.035	27.415	0.012	0.012	0.000	0.000	0.000	0.000
295	A	311	VAL	0	0.021	0.002	29.555	0.002	0.002	0.000	0.000	0.000	0.000
296	A	312	ASN	0	0.026	0.053	27.969	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	313	GLN	0	-0.002	-0.022	29.421	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	314	MET	0	-0.056	-0.024	31.094	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	315	GLY	0	-0.035	-0.007	33.012	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.891	-0.944	29.971	0.249	0.249	0.000	0.000	0.000	0.000
301	A	317	GLU	-1	-0.728	-0.850	28.292	0.338	0.338	0.000	0.000	0.000	0.000
302	A	318	ILE	0	-0.082	-0.030	23.519	0.017	0.017	0.000	0.000	0.000	0.000
303	A	319	TYR	0	0.030	-0.002	23.351	0.022	0.022	0.000	0.000	0.000	0.000
304	A	320	PRO	0	0.029	0.007	18.034	0.011	0.011	0.000	0.000	0.000	0.000
305	A	321	GLN	0	0.010	-0.011	18.285	0.048	0.048	0.000	0.000	0.000	0.000
306	A	322	ALA	0	0.022	0.024	19.456	0.043	0.043	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.027	0.008	14.749	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	324	GLU	-1	-0.815	-0.911	15.281	1.393	1.393	0.000	0.000	0.000	0.000
309	A	325	ALA	0	-0.008	0.001	16.492	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	326	THR	0	-0.006	-0.038	20.038	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	327	ILE	0	0.018	0.013	13.606	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	328	ARG	1	0.754	0.854	14.294	-1.373	-1.373	0.000	0.000	0.000	0.000
313	A	329	GLU	-1	-0.937	-0.965	18.745	0.414	0.414	0.000	0.000	0.000	0.000
314	A	330	ALA	0	0.047	0.016	19.599	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	331	TRP	0	-0.009	0.002	17.033	-0.037	-0.037	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.937	0.963	19.783	-0.577	-0.577	0.000	0.000	0.000	0.000
317	A	333	VAL	0	-0.038	-0.005	22.780	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	334	ALA	0	0.025	0.004	22.825	-0.047	-0.047	0.000	0.000	0.000	0.000
319	A	335	GLY	0	-0.010	0.014	21.544	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	336	ILE	0	-0.022	-0.004	20.601	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	337	PRO	0	-0.042	-0.024	15.860	0.067	0.067	0.000	0.000	0.000	0.000
322	A	338	VAL	0	0.033	0.037	15.307	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	339	MET	0	-0.044	-0.015	14.305	0.083	0.083	0.000	0.000	0.000	0.000
324	A	340	VAL	0	0.017	0.025	14.075	-0.064	-0.064	0.000	0.000	0.000	0.000
325	A	341	THR	0	-0.047	-0.080	16.162	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.831	-0.900	18.917	0.199	0.199	0.000	0.000	0.000	0.000
327	A	343	ASN	0	0.057	0.017	17.039	0.109	0.109	0.000	0.000	0.000	0.000
328	A	344	GLY	0	0.023	0.029	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	345	LEU	0	0.005	-0.002	20.805	0.018	0.018	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.041	0.044	23.779	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	347	THR	0	0.000	-0.020	25.086	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	348	GLU	-1	-0.929	-0.967	27.711	0.089	0.089	0.000	0.000	0.000	0.000
333	A	349	ASP	-1	-0.834	-0.885	27.046	0.127	0.127	0.000	0.000	0.000	0.000
334	A	350	ASP	-1	-0.768	-0.869	22.067	0.129	0.129	0.000	0.000	0.000	0.000
335	A	351	THR	0	-0.055	-0.051	22.370	0.025	0.025	0.000	0.000	0.000	0.000
336	A	352	GLN	0	0.042	0.015	22.155	0.031	0.031	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.838	0.935	19.926	-0.136	-0.136	0.000	0.000	0.000	0.000
338	A	354	VAL	0	-0.013	-0.016	16.922	0.051	0.051	0.000	0.000	0.000	0.000
339	A	355	ALA	0	-0.045	-0.019	17.202	0.073	0.073	0.000	0.000	0.000	0.000
340	A	356	TYR	0	-0.022	-0.060	17.936	0.106	0.106	0.000	0.000	0.000	0.000
341	A	357	LEU	0	0.026	0.004	14.772	0.089	0.089	0.000	0.000	0.000	0.000
342	A	358	ARG	1	0.887	0.959	13.193	-0.217	-0.217	0.000	0.000	0.000	0.000
343	A	359	THR	0	0.023	0.028	12.947	0.187	0.187	0.000	0.000	0.000	0.000
344	A	360	ALA	0	0.022	0.021	14.128	0.155	0.155	0.000	0.000	0.000	0.000
345	A	361	VAL	0	-0.032	-0.019	8.559	0.176	0.176	0.000	0.000	0.000	0.000
346	A	362	ASP	-1	-0.878	-0.944	9.550	2.381	2.381	0.000	0.000	0.000	0.000
347	A	363	GLY	0	-0.017	-0.003	10.907	0.249	0.249	0.000	0.000	0.000	0.000
348	A	364	VAL	0	-0.025	-0.024	8.579	0.062	0.062	0.000	0.000	0.000	0.000
349	A	365	ALA	0	-0.003	-0.001	6.562	0.303	0.303	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.018	-0.018	7.704	0.198	0.198	0.000	0.000	0.000	0.000
351	A	367	CYS	0	-0.031	-0.004	10.512	-0.265	-0.265	0.000	0.000	0.000	0.000
352	A	368	LEU	0	-0.044	-0.013	6.010	-0.226	-0.226	0.000	0.000	0.000	0.000
353	A	369	ALA	0	-0.055	-0.028	7.242	-0.227	-0.227	0.000	0.000	0.000	0.000
354	A	370	ASP	-1	-0.867	-0.907	8.683	1.198	1.198	0.000	0.000	0.000	0.000
355	A	371	GLY	0	-0.069	-0.035	10.997	-0.277	-0.277	0.000	0.000	0.000	0.000
356	A	372	ILE	0	-0.065	-0.029	12.598	-0.230	-0.230	0.000	0.000	0.000	0.000
357	A	373	ASP	-1	-0.770	-0.861	11.737	0.979	0.979	0.000	0.000	0.000	0.000
358	A	374	VAL	0	0.011	0.010	10.328	-0.167	-0.167	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.808	0.844	10.417	-0.415	-0.415	0.000	0.000	0.000	0.000
360	A	376	GLY	0	-0.014	-0.023	11.002	-0.201	-0.201	0.000	0.000	0.000	0.000
361	A	377	TYR	0	-0.049	-0.024	11.018	0.087	0.087	0.000	0.000	0.000	0.000
362	A	378	ILE	0	-0.045	-0.016	12.747	-0.157	-0.157	0.000	0.000	0.000	0.000
363	A	379	ALA	0	0.032	0.027	16.014	0.020	0.020	0.000	0.000	0.000	0.000
364	A	380	TRP	0	-0.003	0.008	17.670	-0.071	-0.071	0.000	0.000	0.000	0.000
365	A	381	THR	0	0.028	-0.012	21.469	0.011	0.011	0.000	0.000	0.000	0.000
366	A	382	ALA	0	-0.019	-0.008	21.428	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	383	PHE	0	-0.001	-0.018	22.416	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	384	ASP	-1	-0.840	-0.910	25.842	0.100	0.100	0.000	0.000	0.000	0.000
369	A	385	ASN	0	-0.063	-0.039	27.569	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	386	PHE	0	0.005	0.023	30.658	0.005	0.005	0.000	0.000	0.000	0.000
371	A	387	GLU	-1	-0.857	-0.924	29.861	0.181	0.181	0.000	0.000	0.000	0.000
372	A	388	TRP	0	0.019	-0.017	30.544	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	389	ILE	0	-0.012	-0.008	35.247	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	390	PHE	0	0.020	0.009	34.671	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	391	GLY	0	-0.003	0.009	36.877	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	392	TYR	0	-0.075	-0.067	33.850	0.005	0.005	0.000	0.000	0.000	0.000
377	A	393	GLY	0	-0.014	0.013	34.249	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	394	PRO	0	0.012	-0.006	31.466	0.000	0.000	0.000	0.000	0.000	0.000
379	A	395	LYS	1	0.856	0.952	28.752	-0.093	-0.093	0.000	0.000	0.000	0.000
380	A	396	PHE	0	0.092	0.021	24.566	0.016	0.016	0.000	0.000	0.000	0.000
381	A	397	GLY	0	-0.019	0.008	23.664	0.017	0.017	0.000	0.000	0.000	0.000
382	A	398	LEU	0	-0.002	0.012	17.418	0.000	0.000	0.000	0.000	0.000	0.000
383	A	399	ILE	0	-0.055	-0.026	21.180	-0.042	-0.042	0.000	0.000	0.000	0.000
384	A	400	ALA	0	0.008	0.007	24.068	0.018	0.018	0.000	0.000	0.000	0.000
385	A	401	VAL	0	0.014	-0.006	27.698	-0.019	-0.019	0.000	0.000	0.000	0.000
386	A	402	ASP	-1	-0.838	-0.881	30.590	0.004	0.004	0.000	0.000	0.000	0.000
387	A	403	ARG	1	0.956	0.957	34.020	-0.041	-0.041	0.000	0.000	0.000	0.000
388	A	404	SER	0	-0.098	-0.034	35.848	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	405	THR	0	0.014	0.001	36.196	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	406	GLN	0	-0.026	-0.028	33.951	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	407	GLU	-1	-0.946	-0.952	31.356	-0.080	-0.080	0.000	0.000	0.000	0.000
392	A	408	ARG	1	0.727	0.839	26.801	0.054	0.054	0.000	0.000	0.000	0.000
393	A	409	THR	0	0.002	-0.005	26.792	-0.019	-0.019	0.000	0.000	0.000	0.000
394	A	410	PRO	0	-0.065	-0.038	21.499	0.019	0.019	0.000	0.000	0.000	0.000
395	A	411	LYS	1	0.844	0.917	22.488	-0.089	-0.089	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.884	-0.958	18.994	-0.150	-0.150	0.000	0.000	0.000	0.000
397	A	413	SER	0	-0.049	-0.072	17.936	-0.036	-0.036	0.000	0.000	0.000	0.000
398	A	414	ALA	0	0.013	0.020	16.539	0.014	0.014	0.000	0.000	0.000	0.000
399	A	415	ARG	1	0.948	0.968	16.088	0.174	0.174	0.000	0.000	0.000	0.000
400	A	416	TRP	0	-0.027	-0.007	11.232	-0.149	-0.149	0.000	0.000	0.000	0.000
401	A	417	LEU	0	0.035	0.014	11.176	-0.078	-0.078	0.000	0.000	0.000	0.000
402	A	418	GLY	0	0.031	0.025	11.106	-0.063	-0.063	0.000	0.000	0.000	0.000
403	A	419	ASN	0	0.002	-0.017	11.444	-0.330	-0.330	0.000	0.000	0.000	0.000
404	A	420	PHE	0	-0.011	-0.005	5.988	-0.715	-0.715	0.000	0.000	0.000	0.000
405	A	421	ALA	0	0.017	0.010	6.566	-0.693	-0.693	0.000	0.000	0.000	0.000
406	A	422	ARG	1	0.886	0.954	6.946	0.346	0.346	0.000	0.000	0.000	0.000
407	A	423	GLN	0	-0.094	-0.054	6.786	-0.498	-0.498	0.000	0.000	0.000	0.000
408	A	424	GLN	0	-0.032	-0.003	2.005	-9.190	-9.189	5.254	-2.261	-2.993	-0.029
409	A	425	ALA	0	-0.022	0.004	3.627	-0.733	-0.458	0.002	-0.072	-0.206	0.000
410	A	426	PRO	0	0.003	0.008	6.391	-0.570	-0.570	0.000	0.000	0.000	0.000
411	A	427	ALA	0	-0.002	-0.005	7.189	0.554	0.554	0.000	0.000	0.000	0.000
412	A	428	GLU	-1	-0.978	-0.978	9.992	-1.816	-1.816	0.000	0.000	0.000	0.000
413	A	429	ALA	0	-0.038	-0.021	12.795	0.118	0.118	0.000	0.000	0.000	0.000
414	A	430	PRO	0	-0.005	-0.020	16.513	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	431	GLN	0	0.041	0.026	16.203	0.003	0.003	0.000	0.000	0.000	0.000
416	A	432	PRO	0	-0.065	-0.032	19.967	0.032	0.032	0.000	0.000	0.000	0.000
417	A	433	ALA	0	0.017	0.021	21.946	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASN)