FMO DATABASE

FMODB ID: 8NJ1Y

Calculation Name: 2I00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I00

Chain ID: A

ChEMBL ID:

UniProt ID: Q831Y9

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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7407524.504404
FMO2-HF: Nuclear repulsion	7244450.176369
FMO2-HF: Total energy	-163074.328034
FMO2-MP2: Total energy	-163555.36076

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-5.446	-2.449	12.572	-4.097	-11.472	-0.037

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.031

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	12	LEU	0	0.011	0.012	3.820	-0.915	0.979	-0.022	-0.907	-0.965	0.000
4	A	13	LYS	1	0.847	0.928	5.953	0.465	0.465	0.000	0.000	0.000	0.000
5	A	14	PRO	0	0.031	-0.002	9.284	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.052	0.000	11.287	0.005	0.005	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.852	-0.947	13.368	-0.183	-0.183	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.943	-0.982	16.368	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.963	-0.968	14.607	0.043	0.043	0.000	0.000	0.000	0.000
10	A	19	HIS	0	-0.054	-0.035	11.791	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	20	ILE	0	0.046	0.024	14.422	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.896	-0.948	16.968	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.029	-0.027	10.601	0.033	0.033	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.033	0.019	13.263	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	24	ASN	0	0.001	-0.015	14.165	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.902	-0.962	14.812	0.022	0.022	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.014	0.021	9.726	0.006	0.006	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.027	0.003	13.682	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	SER	0	-0.095	-0.050	16.653	0.012	0.012	0.000	0.000	0.000	0.000
20	A	29	TYR	0	-0.017	-0.007	15.179	0.007	0.007	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.024	0.006	14.245	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.040	-0.033	17.435	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	GLN	0	0.023	0.017	20.582	0.007	0.007	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.015	0.003	23.385	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.019	0.002	26.288	0.004	0.004	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.875	-0.959	28.801	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.023	-0.026	31.014	0.002	0.002	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.859	-0.932	30.657	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.075	-0.039	26.918	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.955	-0.953	31.167	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.906	-0.971	34.703	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.083	-0.035	31.982	0.000	0.000	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.036	0.030	34.071	0.000	0.000	0.000	0.000	0.000	0.000
34	A	43	PHE	0	-0.103	-0.059	30.074	0.003	0.003	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.980	-0.980	31.540	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	45	ASN	0	0.118	0.056	26.704	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	46	LYS	1	0.878	0.910	21.245	0.062	0.062	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.889	0.928	19.130	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.026	-0.015	24.192	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.054	0.051	25.159	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.049	-0.001	20.010	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.949	0.982	23.031	0.004	0.004	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.030	-0.040	24.411	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.919	0.967	22.773	0.095	0.095	0.000	0.000	0.000	0.000
45	A	54	GLN	0	0.032	0.029	21.604	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.047	0.005	23.497	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.019	0.037	22.824	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.043	-0.022	17.409	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.963	-0.967	20.874	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.012	0.013	22.955	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.122	-0.069	20.279	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.796	0.910	17.954	0.220	0.220	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.032	0.014	14.067	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	63	PHE	0	0.009	-0.001	11.025	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	64	GLY	0	0.054	0.006	8.850	0.097	0.097	0.000	0.000	0.000	0.000
56	A	65	TRP	0	-0.065	-0.023	2.150	-1.709	-0.848	3.193	-1.152	-2.902	-0.010
57	A	66	PHE	0	0.012	-0.005	3.957	-0.071	0.486	0.002	-0.150	-0.409	0.000
58	A	67	HIS	0	0.004	-0.004	1.939	-3.095	-1.608	8.234	-4.908	-4.813	-0.025
59	A	68	GLU	-1	-0.886	-0.923	2.828	2.890	-0.122	0.167	3.352	-0.508	-0.002
60	A	69	ASN	0	-0.008	-0.002	5.202	0.090	0.100	-0.001	-0.002	-0.006	0.000
61	A	70	GLN	0	-0.006	-0.030	6.361	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.009	0.021	5.595	-0.137	-0.137	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.033	-0.021	2.596	-0.475	0.022	0.588	-0.162	-0.924	0.000
64	A	73	SER	0	-0.003	0.022	6.516	0.078	0.078	0.000	0.000	0.000	0.000
65	A	74	GLN	0	0.024	0.011	8.077	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	75	ILE	0	-0.012	-0.021	10.862	0.052	0.052	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.037	0.035	14.144	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.035	-0.023	17.041	0.008	0.008	0.000	0.000	0.000	0.000
69	A	78	TYR	0	0.084	0.033	20.055	0.009	0.009	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.023	-0.007	23.365	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	CYS	0	-0.041	-0.013	26.092	0.013	0.013	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.894	-0.961	29.210	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.016	-0.002	31.371	0.004	0.004	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.016	-0.007	34.056	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.012	-0.008	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	85	HIS	0	0.006	-0.015	36.987	0.004	0.004	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.007	0.009	40.493	0.003	0.003	0.000	0.000	0.000	0.000
78	A	87	ALA	0	-0.033	-0.006	38.673	0.002	0.002	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.032	-0.018	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.027	-0.011	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.935	0.969	29.238	0.121	0.121	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.043	-0.008	27.257	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.039	0.018	23.728	0.000	0.000	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.051	0.022	23.896	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.047	-0.010	18.249	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.035	-0.003	19.669	0.022	0.022	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.025	-0.012	17.521	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	97	VAL	0	-0.029	-0.008	14.775	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.029	0.010	13.151	0.045	0.045	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.086	-0.081	7.863	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	100	TYR	0	0.046	0.037	8.550	0.051	0.051	0.000	0.000	0.000	0.000
92	A	101	PRO	0	-0.004	0.002	10.022	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.895	-0.955	8.857	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	103	TYR	0	-0.036	-0.035	4.039	-0.270	-0.030	0.000	-0.027	-0.212	0.000
95	A	104	ALA	0	0.020	0.010	7.080	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.066	-0.036	8.878	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	106	HIS	0	-0.009	-0.015	5.031	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	107	GLY	0	-0.025	-0.005	6.472	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.067	0.042	2.589	-0.590	-0.127	0.411	-0.141	-0.733	0.000
100	A	109	MET	0	0.018	0.016	6.325	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.932	0.961	9.834	0.442	0.442	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.821	-0.910	7.866	-0.872	-0.872	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.009	0.022	8.245	0.028	0.028	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.005	-0.005	10.941	0.078	0.078	0.000	0.000	0.000	0.000
105	A	114	GLN	0	-0.083	-0.046	12.855	0.069	0.069	0.000	0.000	0.000	0.000
106	A	115	THR	0	0.030	0.002	11.305	0.016	0.016	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.007	0.004	13.863	0.051	0.051	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.049	-0.026	16.232	0.046	0.046	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.883	-0.933	15.685	-0.421	-0.421	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.873	-0.927	17.376	-0.274	-0.274	0.000	0.000	0.000	0.000
111	A	120	MET	0	-0.030	-0.004	19.300	0.039	0.039	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.890	0.959	21.817	0.225	0.225	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.021	-0.012	19.742	0.023	0.023	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.868	-0.921	22.461	-0.186	-0.186	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.850	0.894	25.197	0.134	0.134	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.012	0.016	23.708	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	126	TRP	0	0.045	0.018	25.824	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	127	ILE	0	0.018	0.024	27.649	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.001	-0.012	22.888	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.008	-0.026	25.293	0.004	0.004	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.014	-0.014	19.750	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	131	PHE	0	0.080	0.055	23.777	0.009	0.009	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.008	-0.014	22.735	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	133	TYR	0	0.036	0.037	19.121	0.008	0.008	0.000	0.000	0.000	0.000
125	A	134	ASN	0	-0.016	-0.027	18.610	0.011	0.011	0.000	0.000	0.000	0.000
126	A	135	ILE	0	0.099	0.046	20.723	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	136	PRO	0	-0.020	-0.012	21.627	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	137	TYR	0	-0.034	-0.023	12.458	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	138	TYR	0	0.100	0.024	15.286	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.891	0.961	19.962	0.113	0.113	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.885	0.952	17.487	0.177	0.177	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.843	0.929	14.436	0.307	0.307	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.049	0.028	19.004	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.015	0.018	18.721	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.782	-0.891	23.966	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.053	-0.029	27.340	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.018	0.004	29.488	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.026	0.007	31.781	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	ASP	-1	-0.808	-0.887	32.994	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.924	0.978	34.631	0.061	0.061	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.026	-0.007	36.561	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	SER	0	-0.011	-0.024	39.231	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.013	0.010	41.248	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.897	0.947	44.902	0.028	0.028	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.025	-0.005	47.270	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.946	0.961	50.926	0.022	0.022	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.785	-0.885	54.060	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	157	THR	0	-0.113	-0.091	56.439	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.064	-0.039	53.618	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.046	0.000	54.106	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	PRO	0	0.002	0.028	55.044	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.917	0.943	57.942	0.022	0.022	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.026	-0.016	60.297	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.002	0.002	59.396	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.058	-0.030	61.852	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	VAL	0	0.004	0.009	58.963	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	PRO	0	-0.031	-0.013	61.457	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.023	0.031	60.088	0.001	0.001	0.000	0.000	0.000	0.000
159	A	168	MET	0	-0.068	-0.023	59.402	0.000	0.000	0.000	0.000	0.000	0.000
160	A	169	ILE	0	-0.027	-0.019	54.502	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.938	-0.957	54.776	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.894	0.939	52.587	0.021	0.021	0.000	0.000	0.000	0.000
163	A	172	LEU	0	0.010	0.005	49.783	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.061	0.036	46.652	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	VAL	0	0.005	-0.013	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.895	-0.943	42.093	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.010	0.007	43.809	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.017	-0.011	46.339	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	ASP	-1	-0.768	-0.876	47.170	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	179	VAL	0	-0.050	-0.019	43.481	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	180	PHE	0	-0.011	-0.006	41.044	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.906	-0.938	43.843	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	182	VAL	0	-0.058	-0.033	46.582	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	TYR	0	0.000	-0.012	37.278	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.010	0.001	41.882	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.855	0.921	42.960	0.038	0.038	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.010	0.009	41.106	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.052	0.025	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.938	0.977	39.985	0.059	0.059	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.070	-0.027	42.661	0.001	0.001	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.060	-0.019	41.426	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	HIS	0	0.033	0.003	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.021	0.016	35.159	0.001	0.001	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.026	0.034	34.408	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.002	0.004	31.016	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	ILE	0	-0.018	-0.015	34.674	0.008	0.008	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.815	0.911	34.900	0.064	0.064	0.000	0.000	0.000	0.000
188	A	197	SER	0	-0.001	0.003	33.416	0.004	0.004	0.000	0.000	0.000	0.000
189	A	198	ALA	0	0.018	-0.018	35.901	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.078	0.030	27.867	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ASN	0	0.006	0.000	30.462	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	TRP	0	0.016	-0.007	32.893	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.868	-0.924	32.721	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.902	-0.961	28.299	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.133	-0.084	31.422	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	TRP	0	-0.007	-0.025	34.065	0.001	0.001	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.928	0.986	26.605	0.069	0.069	0.000	0.000	0.000	0.000
198	A	207	PHE	0	-0.108	-0.067	27.586	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.798	-0.899	33.035	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	209	ASN	0	0.053	0.043	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.890	-0.960	37.939	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.958	-0.975	41.107	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-1.018	-0.995	42.850	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.770	0.874	39.767	0.033	0.033	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.012	-0.006	44.829	0.001	0.001	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.031	0.008	46.248	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.069	-0.023	47.868	0.002	0.002	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.024	0.009	49.365	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.062	-0.096	51.790	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	TYR	0	-0.034	-0.052	53.207	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.054	0.021	56.637	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ALA	0	-0.021	-0.021	58.788	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.036	-0.025	58.390	0.002	0.002	0.000	0.000	0.000	0.000
214	A	223	GLN	0	-0.036	-0.019	59.014	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.871	-0.923	54.588	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.025	0.028	51.327	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.051	-0.034	51.835	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	GLY	0	0.002	-0.015	49.422	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.030	0.031	45.344	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	LEU	0	-0.033	-0.009	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	PHE	0	0.064	0.043	40.953	0.002	0.002	0.000	0.000	0.000	0.000
222	A	231	TYR	0	-0.059	-0.048	44.946	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	TRP	0	0.100	0.044	41.233	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.039	-0.026	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.027	0.010	46.945	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.915	-0.950	48.857	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	236	GLU	-1	-0.948	-0.975	50.943	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.030	-0.009	47.342	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	238	PHE	0	-0.001	-0.012	49.283	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	HIS	0	0.034	0.024	44.308	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.026	-0.022	44.423	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.904	0.964	36.145	0.052	0.052	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.733	-0.822	39.255	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.048	-0.033	42.696	0.003	0.003	0.000	0.000	0.000	0.000
235	A	244	PHE	0	0.023	0.037	42.397	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	245	TYR	0	0.013	-0.019	45.459	0.003	0.003	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.028	0.017	47.408	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.001	0.001	49.838	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	GLN	0	0.060	0.006	51.789	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.839	-0.852	54.544	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	250	ALA	0	0.044	0.024	52.477	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.959	1.000	50.301	0.037	0.037	0.000	0.000	0.000	0.000
243	A	252	ASN	0	0.012	-0.008	52.638	0.000	0.000	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.012	0.019	56.054	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	LEU	0	-0.005	-0.008	49.769	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	TRP	0	0.017	-0.008	49.192	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	ASN	0	-0.006	-0.013	54.380	0.001	0.001	0.000	0.000	0.000	0.000
248	A	257	PHE	0	-0.032	-0.001	52.547	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ILE	0	0.020	0.016	50.255	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.012	0.001	54.526	0.001	0.001	0.000	0.000	0.000	0.000
251	A	260	ALA	0	-0.009	0.000	57.415	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	HIS	1	0.798	0.882	54.891	0.025	0.025	0.000	0.000	0.000	0.000
253	A	262	PHE	0	0.032	0.018	57.184	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	SER	0	-0.058	-0.025	58.909	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	MET	0	-0.048	-0.018	56.157	0.001	0.001	0.000	0.000	0.000	0.000
256	A	265	VAL	0	-0.043	-0.016	52.948	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	TYR	0	0.038	0.029	54.096	0.000	0.000	0.000	0.000	0.000	0.000
258	A	267	TRP	0	-0.051	-0.038	50.102	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	0.018	0.016	49.113	0.000	0.000	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.893	0.950	41.388	0.037	0.037	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.002	0.004	43.486	0.001	0.001	0.000	0.000	0.000	0.000
262	A	271	ASP	-1	-0.854	-0.890	39.091	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	272	ILE	0	-0.030	-0.009	40.606	0.001	0.001	0.000	0.000	0.000	0.000
264	A	273	TYR	0	-0.017	0.003	34.478	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	274	LYS	1	1.008	0.999	37.608	0.053	0.053	0.000	0.000	0.000	0.000
266	A	275	ASN	0	-0.019	-0.005	38.846	0.006	0.006	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.915	-0.968	40.479	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	277	PRO	0	-0.049	-0.031	43.801	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	LEU	0	0.017	0.005	45.637	0.001	0.001	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.015	-0.009	48.257	0.002	0.002	0.000	0.000	0.000	0.000
271	A	280	PHE	0	-0.049	-0.018	50.270	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.013	-0.009	49.745	0.001	0.001	0.000	0.000	0.000	0.000
273	A	282	LEU	0	-0.043	-0.004	51.628	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.859	-0.933	54.943	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.879	-0.946	57.043	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.009	-0.022	53.136	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.076	-0.023	52.353	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	287	ILE	0	0.000	0.012	48.307	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.869	0.914	45.712	0.033	0.033	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.752	-0.874	43.690	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	290	SER	0	-0.050	-0.033	38.684	0.001	0.001	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.013	0.002	37.725	0.000	0.000	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.960	-0.974	33.177	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.023	-0.015	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	294	TYR	0	-0.025	-0.021	31.012	0.000	0.000	0.000	0.000	0.000	0.000
286	A	295	TYR	0	-0.072	-0.104	26.555	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	296	MET	0	-0.091	-0.040	24.221	0.000	0.000	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.040	0.013	26.671	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.758	0.841	20.752	0.217	0.217	0.000	0.000	0.000	0.000
290	A	299	ILE	0	0.039	0.033	25.743	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	300	VAL	0	-0.037	-0.013	22.963	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	301	ASP	-1	-0.840	-0.918	24.882	-0.167	-0.167	0.000	0.000	0.000	0.000
293	A	302	VAL	0	0.022	0.011	27.486	0.010	0.010	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.935	0.976	30.394	0.111	0.111	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.045	0.022	30.358	0.007	0.007	0.000	0.000	0.000	0.000
296	A	305	PHE	0	-0.011	-0.017	30.853	0.005	0.005	0.000	0.000	0.000	0.000
297	A	306	LEU	0	0.003	-0.011	32.692	0.007	0.007	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.935	-0.964	34.881	-0.096	-0.096	0.000	0.000	0.000	0.000
299	A	308	ASN	0	-0.097	-0.053	34.821	0.008	0.008	0.000	0.000	0.000	0.000
300	A	309	PHE	0	-0.002	0.016	36.477	0.002	0.002	0.000	0.000	0.000	0.000
301	A	310	PRO	0	-0.018	-0.002	38.414	0.003	0.003	0.000	0.000	0.000	0.000
302	A	311	PHE	0	-0.035	-0.033	38.809	0.001	0.001	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.926	-0.959	43.163	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	313	SER	0	-0.029	-0.026	46.206	0.003	0.003	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.054	0.039	46.549	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	315	ALA	0	-0.032	-0.034	46.261	0.002	0.002	0.000	0.000	0.000	0.000
307	A	316	LYS	1	0.869	0.932	48.381	0.051	0.051	0.000	0.000	0.000	0.000
308	A	317	PRO	0	0.010	0.014	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	318	PHE	0	-0.057	-0.019	39.815	0.002	0.002	0.000	0.000	0.000	0.000
310	A	319	HIS	0	0.013	0.004	37.779	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	320	PHE	0	0.033	0.012	34.720	0.002	0.002	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.011	-0.006	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	322	VAL	0	0.003	0.008	28.453	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.950	0.971	26.742	0.115	0.115	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.658	-0.826	22.371	-0.212	-0.212	0.000	0.000	0.000	0.000
316	A	325	PRO	0	-0.088	-0.032	20.204	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	326	VAL	0	-0.102	-0.065	16.459	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.051	0.032	18.742	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	328	GLU	-1	-0.936	-0.979	20.962	-0.192	-0.192	0.000	0.000	0.000	0.000
320	A	329	TRP	0	0.010	-0.007	19.787	0.012	0.012	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.020	-0.027	24.721	0.022	0.022	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.082	-0.036	23.721	0.015	0.015	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.004	0.007	27.755	0.001	0.001	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.013	-0.008	31.378	0.002	0.002	0.000	0.000	0.000	0.000
325	A	334	PHE	0	0.037	0.017	29.887	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	335	GLY	0	0.001	0.008	35.833	0.003	0.003	0.000	0.000	0.000	0.000
327	A	336	LEU	0	-0.017	0.006	38.318	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	337	ILE	0	-0.001	-0.013	41.791	0.004	0.004	0.000	0.000	0.000	0.000
329	A	338	TRP	0	0.011	0.011	43.509	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	339	ASP	-1	-0.873	-0.927	47.429	-0.052	-0.052	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.945	-0.997	50.116	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	341	ASN	0	-0.133	-0.058	51.124	0.003	0.003	0.000	0.000	0.000	0.000
333	A	342	ASP	-1	-0.921	-0.957	49.872	-0.049	-0.049	0.000	0.000	0.000	0.000
334	A	343	GLN	0	-0.020	-0.011	44.458	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	344	VAL	0	-0.022	-0.001	41.136	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	THR	0	-0.023	-0.011	41.325	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	346	ILE	0	0.006	0.003	35.647	0.000	0.000	0.000	0.000	0.000	0.000
338	A	347	THR	0	-0.100	-0.065	38.197	0.000	0.000	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.856	-0.938	34.642	-0.109	-0.109	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.940	-0.967	36.950	-0.075	-0.075	0.000	0.000	0.000	0.000
341	A	350	PRO	0	-0.031	-0.008	39.102	0.000	0.000	0.000	0.000	0.000	0.000
342	A	351	LEU	0	-0.065	-0.038	40.737	0.004	0.004	0.000	0.000	0.000	0.000
343	A	352	GLY	0	0.018	0.001	43.746	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	THR	0	-0.056	-0.039	43.701	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.038	0.041	38.965	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	355	VAL	0	-0.008	0.011	37.307	0.003	0.003	0.000	0.000	0.000	0.000
347	A	356	HIS	0	-0.030	-0.005	34.858	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	357	LEU	0	0.006	-0.005	32.380	0.004	0.004	0.000	0.000	0.000	0.000
349	A	358	ASP	-1	-0.852	-0.918	27.225	-0.130	-0.130	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.009	0.002	24.062	0.005	0.005	0.000	0.000	0.000	0.000
351	A	360	GLN	0	0.008	-0.004	23.753	0.007	0.007	0.000	0.000	0.000	0.000
352	A	361	THR	0	-0.041	-0.031	27.739	0.008	0.008	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.035	0.030	30.881	0.006	0.006	0.000	0.000	0.000	0.000
354	A	363	THR	0	0.031	0.014	28.101	0.002	0.002	0.000	0.000	0.000	0.000
355	A	364	CYS	0	-0.056	-0.013	30.683	0.007	0.007	0.000	0.000	0.000	0.000
356	A	365	LEU	0	-0.005	-0.011	32.735	0.005	0.005	0.000	0.000	0.000	0.000
357	A	366	VAL	0	-0.027	0.002	32.583	0.004	0.004	0.000	0.000	0.000	0.000
358	A	367	MET	0	-0.042	-0.020	31.496	0.002	0.002	0.000	0.000	0.000	0.000
359	A	368	ASN	0	0.028	0.026	34.868	0.003	0.003	0.000	0.000	0.000	0.000
360	A	369	TYR	0	-0.051	-0.024	33.474	0.002	0.002	0.000	0.000	0.000	0.000
361	A	370	ARG	1	0.854	0.909	35.994	0.076	0.076	0.000	0.000	0.000	0.000
362	A	371	ARG	1	0.852	0.937	37.928	0.060	0.060	0.000	0.000	0.000	0.000
363	A	372	PRO	0	0.042	0.007	39.658	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	373	SER	0	-0.021	-0.069	40.683	0.000	0.000	0.000	0.000	0.000	0.000
365	A	374	TYR	0	-0.093	-0.034	37.239	0.001	0.001	0.000	0.000	0.000	0.000
366	A	375	LEU	0	0.049	0.002	34.711	0.000	0.000	0.000	0.000	0.000	0.000
367	A	376	HIS	0	-0.017	0.007	37.947	0.000	0.000	0.000	0.000	0.000	0.000
368	A	377	ARG	1	0.914	0.957	40.328	0.055	0.055	0.000	0.000	0.000	0.000
369	A	378	ILE	0	-0.085	-0.033	35.535	0.002	0.002	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.979	-0.983	36.858	-0.067	-0.067	0.000	0.000	0.000	0.000
371	A	380	ARG	1	0.808	0.891	29.836	0.099	0.099	0.000	0.000	0.000	0.000
372	A	381	ILE	0	-0.030	-0.010	34.376	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.949	-0.952	37.039	-0.067	-0.067	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.060	-0.018	38.976	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	384	ASP	-1	-0.870	-0.906	41.932	-0.054	-0.054	0.000	0.000	0.000	0.000
376	A	385	LYS	1	0.959	0.953	45.575	0.045	0.045	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.884	-0.936	48.108	-0.049	-0.049	0.000	0.000	0.000	0.000
378	A	387	THR	0	0.041	-0.009	43.223	0.000	0.000	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.028	0.007	42.275	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	389	ASN	0	-0.027	-0.030	44.834	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	390	SER	0	-0.021	-0.013	45.652	0.002	0.002	0.000	0.000	0.000	0.000
382	A	391	LEU	0	0.009	0.011	39.917	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	GLU	-1	-0.771	-0.848	43.289	-0.061	-0.061	0.000	0.000	0.000	0.000
384	A	393	ARG	1	0.854	0.940	45.294	0.053	0.053	0.000	0.000	0.000	0.000
385	A	394	ILE	0	-0.013	0.008	41.667	0.000	0.000	0.000	0.000	0.000	0.000
386	A	395	PHE	0	0.009	0.007	37.585	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	396	PRO	0	0.096	0.060	40.921	0.002	0.002	0.000	0.000	0.000	0.000
388	A	397	ASP	-1	-0.927	-0.961	41.920	-0.061	-0.061	0.000	0.000	0.000	0.000
389	A	398	GLN	0	-0.020	-0.016	41.878	0.004	0.004	0.000	0.000	0.000	0.000
390	A	399	GLU	-1	-0.924	-0.953	39.884	-0.068	-0.068	0.000	0.000	0.000	0.000
391	A	400	ALA	0	-0.045	-0.020	35.524	0.001	0.001	0.000	0.000	0.000	0.000
392	A	401	TYR	0	-0.070	-0.081	37.472	0.001	0.001	0.000	0.000	0.000	0.000
393	A	402	PHE	0	-0.071	-0.057	29.820	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	403	SER	0	0.017	0.001	34.616	0.000	0.000	0.000	0.000	0.000	0.000
395	A	404	ASP	-1	-0.819	-0.884	31.285	-0.077	-0.077	0.000	0.000	0.000	0.000
396	A	405	TYR	0	0.025	0.003	25.626	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	406	PHE	0	0.066	0.112	23.829	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)