FMO DATABASE

FMODB ID: N23RQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7411226.132277
FMO2-HF: Nuclear repulsion	7248149.097839
FMO2-HF: Total energy	-163077.034438
FMO2-MP2: Total energy	-163558.018355

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.
-8.969	-1.552	8.739	-5.141	-11.016	-0.032

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 : -0.020 / q_NPA : -0.005

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	0.001	0.008	3.820	-1.140	1.430	-0.024	-1.330	-1.216	0.003
4	A	13	LYS	1	0.799	0.905	6.017	1.422	1.422	0.000	0.000	0.000	0.000
5	A	14	PRO	0	0.024	-0.003	9.325	0.053	0.053	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.045	-0.003	11.041	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.862	-0.949	13.356	-0.471	-0.471	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.946	-0.982	16.391	-0.158	-0.158	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.913	-0.949	14.152	-0.328	-0.328	0.000	0.000	0.000	0.000
10	A	19	HIS	0	-0.062	-0.037	12.302	0.025	0.025	0.000	0.000	0.000	0.000
11	A	20	ILE	0	0.037	0.023	14.706	0.030	0.030	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.801	-0.899	17.280	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.012	-0.004	10.631	0.074	0.074	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.049	0.025	13.600	0.039	0.039	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.007	-0.005	14.501	0.018	0.018	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.810	-0.897	14.712	0.156	0.156	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.002	0.017	9.962	0.030	0.030	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.037	0.009	13.933	0.015	0.015	0.000	0.000	0.000	0.000
19	A	28	SER	0	-0.088	-0.033	16.974	0.011	0.011	0.000	0.000	0.000	0.000
20	A	29	TYR	0	-0.037	-0.027	15.458	0.009	0.009	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.038	-0.001	14.246	0.016	0.016	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.019	-0.012	17.557	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.041	-0.018	20.779	0.004	0.004	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.013	0.000	23.324	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.050	-0.034	26.430	0.010	0.010	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.887	-0.964	28.920	0.052	0.052	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.034	-0.026	31.246	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.802	-0.893	30.813	0.012	0.012	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.061	-0.024	27.289	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.959	-0.959	31.444	0.021	0.021	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.855	-0.926	34.961	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.072	-0.028	32.259	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.031	0.024	34.392	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	43	PHE	0	-0.096	-0.055	30.298	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.906	-0.933	31.517	0.037	0.037	0.000	0.000	0.000	0.000
36	A	45	ASN	0	0.039	0.010	27.231	0.004	0.004	0.000	0.000	0.000	0.000
37	A	46	LYS	1	0.932	0.939	21.654	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.804	0.865	18.959	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.006	-0.004	24.407	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.047	0.049	25.629	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.034	-0.012	20.123	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.806	0.904	22.056	0.021	0.021	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.017	-0.016	24.714	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.852	0.921	23.491	0.042	0.042	0.000	0.000	0.000	0.000
45	A	54	GLN	0	0.016	0.011	21.900	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.061	0.012	23.884	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	56	ILE	0	-0.007	0.021	23.801	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.044	-0.022	18.077	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.954	-0.960	20.995	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.009	0.008	23.123	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.117	-0.061	20.302	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.760	0.872	18.007	0.266	0.266	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.018	0.007	14.163	0.017	0.017	0.000	0.000	0.000	0.000
54	A	63	PHE	0	0.013	0.003	11.058	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	64	GLY	0	0.069	0.008	8.845	0.153	0.153	0.000	0.000	0.000	0.000
56	A	65	TRP	0	-0.063	-0.025	2.290	-1.829	-0.455	2.117	-0.940	-2.552	-0.007
57	A	66	PHE	0	0.015	-0.005	3.896	0.138	0.600	0.001	-0.109	-0.354	0.000
58	A	67	HIS	0	0.005	0.003	2.168	-3.784	-0.924	5.806	-4.079	-4.586	-0.027
59	A	68	GLU	-1	-0.819	-0.881	3.160	-0.906	-2.186	0.138	1.640	-0.498	-0.001
60	A	69	ASN	0	-0.049	-0.030	5.199	0.099	0.117	-0.001	-0.002	-0.014	0.000
61	A	70	GLN	0	-0.007	-0.029	6.444	0.067	0.067	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.004	0.017	5.712	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.029	-0.021	2.733	-0.489	0.148	0.387	-0.163	-0.862	0.000
64	A	73	SER	0	-0.049	-0.056	6.671	0.054	0.054	0.000	0.000	0.000	0.000
65	A	74	GLN	0	0.035	0.011	8.244	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	75	ILE	0	-0.006	-0.015	11.077	0.079	0.079	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.023	0.027	14.057	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.038	-0.029	17.220	0.025	0.025	0.000	0.000	0.000	0.000
69	A	78	TYR	0	0.086	0.034	20.076	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.029	-0.003	23.377	0.007	0.007	0.000	0.000	0.000	0.000
71	A	80	CYS	0	-0.023	-0.007	26.117	0.014	0.014	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.850	-0.947	29.234	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.021	-0.008	31.305	0.006	0.006	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.022	0.000	34.088	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.010	-0.011	32.829	0.002	0.002	0.000	0.000	0.000	0.000
76	A	85	HIS	0	0.004	-0.018	36.950	0.000	0.000	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.010	0.010	40.454	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	ALA	0	-0.033	-0.006	38.705	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.034	-0.017	37.015	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.023	-0.013	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.895	0.945	28.647	0.147	0.147	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.059	-0.015	27.344	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.069	0.031	23.770	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.030	0.013	23.870	0.006	0.006	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.047	-0.014	18.159	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.006	-0.015	19.553	0.029	0.029	0.000	0.000	0.000	0.000
87	A	96	GLY	0	0.029	0.002	17.848	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	97	VAL	0	-0.036	-0.008	14.614	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.036	0.014	12.979	0.033	0.033	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.059	-0.014	7.624	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	100	TYR	0	0.037	0.036	8.719	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	101	PRO	0	-0.007	0.003	9.996	0.080	0.080	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.882	-0.953	8.992	0.536	0.536	0.000	0.000	0.000	0.000
94	A	103	TYR	0	-0.047	-0.039	3.955	-0.057	0.195	0.000	-0.027	-0.225	0.000
95	A	104	ALA	0	0.016	0.008	7.047	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.060	-0.031	8.792	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	106	HIS	0	-0.008	-0.015	4.973	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	107	GLY	0	-0.003	0.009	6.261	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.053	0.033	2.768	-0.669	-0.145	0.315	-0.131	-0.709	0.000
100	A	109	MET	0	0.011	0.011	6.395	-0.198	-0.198	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.800	0.890	9.843	0.266	0.266	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.773	-0.889	8.267	-0.483	-0.483	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.002	0.041	8.349	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.003	-0.006	10.978	0.024	0.024	0.000	0.000	0.000	0.000
105	A	114	GLN	0	-0.049	-0.018	12.967	0.050	0.050	0.000	0.000	0.000	0.000
106	A	115	THR	0	0.036	-0.002	11.404	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.005	0.007	13.942	0.025	0.025	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.037	-0.024	16.291	0.031	0.031	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.855	-0.927	15.875	-0.429	-0.429	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.863	-0.909	17.398	-0.357	-0.357	0.000	0.000	0.000	0.000
111	A	120	MET	0	-0.032	-0.001	19.370	0.035	0.035	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.887	0.940	21.896	0.220	0.220	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.055	-0.029	19.170	0.019	0.019	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.852	-0.901	22.807	-0.226	-0.226	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.839	0.904	25.261	0.176	0.176	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.021	0.020	23.930	0.010	0.010	0.000	0.000	0.000	0.000
117	A	126	TRP	0	0.055	0.017	25.887	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	127	ILE	0	0.016	0.021	27.652	0.005	0.005	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.006	-0.012	22.902	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.004	-0.028	25.251	0.009	0.009	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.029	-0.018	19.405	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	131	PHE	0	0.088	0.057	23.693	0.008	0.008	0.000	0.000	0.000	0.000
123	A	132	PRO	0	-0.010	-0.018	22.644	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	133	TYR	0	0.032	0.040	18.782	0.013	0.013	0.000	0.000	0.000	0.000
125	A	134	ASN	0	-0.010	-0.024	18.829	0.008	0.008	0.000	0.000	0.000	0.000
126	A	135	ILE	0	0.109	0.049	20.719	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	136	PRO	0	-0.023	-0.016	21.782	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	137	TYR	0	-0.048	-0.028	13.346	0.008	0.008	0.000	0.000	0.000	0.000
129	A	138	TYR	0	0.097	0.023	15.464	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.887	0.944	19.989	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.892	0.951	18.015	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.851	0.941	14.917	0.068	0.068	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.055	0.024	19.094	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.028	0.021	18.762	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.770	-0.871	24.001	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.037	-0.017	27.372	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.028	-0.001	29.525	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.035	0.011	31.763	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	ASP	-1	-0.809	-0.881	32.950	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.849	0.948	34.621	0.001	0.001	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.027	-0.013	36.478	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	SER	0	-0.009	-0.019	38.989	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.020	0.018	41.148	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.883	0.930	44.800	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.022	-0.001	47.155	0.001	0.001	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.902	0.936	50.814	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.730	-0.865	53.941	0.003	0.003	0.000	0.000	0.000	0.000
148	A	157	THR	0	-0.107	-0.082	56.306	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.083	-0.053	53.524	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.049	0.000	53.769	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	PRO	0	0.002	0.025	54.855	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.866	0.919	57.833	0.006	0.006	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.024	-0.015	60.184	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.012	-0.009	59.301	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.041	-0.028	61.727	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	VAL	0	-0.003	0.003	58.858	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	PRO	0	-0.033	-0.014	61.300	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.027	0.031	59.986	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	MET	0	-0.082	-0.034	59.541	0.001	0.001	0.000	0.000	0.000	0.000
160	A	169	ILE	0	-0.025	-0.017	54.420	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.932	-0.948	55.322	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.891	0.939	52.857	0.009	0.009	0.000	0.000	0.000	0.000
163	A	172	LEU	0	0.023	0.013	50.032	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.050	0.030	47.133	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	VAL	0	0.006	-0.014	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.891	-0.943	42.690	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.008	0.008	44.252	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.018	-0.011	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	ASP	-1	-0.779	-0.875	47.388	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	179	VAL	0	-0.044	-0.016	43.693	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	PHE	0	-0.012	-0.007	41.147	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.889	-0.931	43.925	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	182	VAL	0	-0.069	-0.036	46.591	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.007	-0.020	37.181	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.020	-0.003	41.895	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.790	0.874	42.972	0.031	0.031	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.023	0.010	41.300	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.030	0.018	38.983	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.938	0.969	39.235	0.059	0.059	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.060	-0.020	42.681	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.068	-0.027	41.428	0.004	0.004	0.000	0.000	0.000	0.000
182	A	191	HIS	0	0.029	0.008	36.025	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.026	0.018	35.103	0.004	0.004	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.026	0.039	34.328	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.009	0.000	31.049	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	195	ILE	0	-0.028	-0.011	34.568	0.006	0.006	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.777	0.880	34.915	0.040	0.040	0.000	0.000	0.000	0.000
188	A	197	SER	0	-0.009	-0.014	33.437	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	ALA	0	0.022	-0.019	36.067	0.002	0.002	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.048	0.023	28.225	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	ASN	0	-0.008	0.005	30.553	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	TRP	0	0.021	0.001	33.150	0.005	0.005	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.850	-0.915	33.024	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.762	-0.868	28.017	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.124	-0.089	31.866	0.006	0.006	0.000	0.000	0.000	0.000
196	A	205	TRP	0	0.005	-0.026	34.314	0.005	0.005	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.867	0.927	27.878	0.036	0.036	0.000	0.000	0.000	0.000
198	A	207	PHE	0	-0.110	-0.061	27.808	0.003	0.003	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.797	-0.889	33.404	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	209	ASN	0	0.039	0.023	37.096	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.893	-0.962	38.065	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.960	-0.975	41.493	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-1.002	-0.975	43.373	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.729	0.847	39.830	0.006	0.006	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.028	-0.018	45.198	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.056	0.018	46.477	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.063	-0.019	48.082	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.026	0.008	49.467	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.053	-0.060	51.876	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	TYR	0	-0.035	-0.061	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.064	0.031	56.652	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ALA	0	-0.027	-0.030	58.694	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.067	-0.054	58.116	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	GLN	0	-0.038	-0.023	59.111	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.771	-0.839	54.421	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.016	0.022	51.403	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.021	-0.024	51.684	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	GLY	0	-0.002	-0.016	49.279	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.023	0.026	45.401	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	LEU	0	-0.044	-0.013	46.806	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	PHE	0	0.071	0.046	41.012	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	TYR	0	-0.065	-0.050	44.928	0.002	0.002	0.000	0.000	0.000	0.000
223	A	232	TRP	0	0.106	0.047	41.021	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.042	-0.031	47.604	0.001	0.001	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.023	0.009	47.131	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.908	-0.950	48.847	0.010	0.010	0.000	0.000	0.000	0.000
227	A	236	GLU	-1	-0.884	-0.937	51.062	0.008	0.008	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.027	-0.009	47.261	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	PHE	0	0.001	-0.009	49.364	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	HIS	0	0.029	0.023	44.300	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.016	-0.020	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.861	0.936	36.409	0.022	0.022	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.736	-0.818	39.215	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.055	-0.033	42.548	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	PHE	0	0.026	0.037	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	245	TYR	0	0.018	-0.017	45.328	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.029	0.021	47.432	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.020	-0.006	49.725	0.001	0.001	0.000	0.000	0.000	0.000
239	A	248	GLN	0	0.070	0.009	51.641	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.868	-0.897	54.447	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	250	ALA	0	0.046	0.023	52.434	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.944	0.996	50.507	0.014	0.014	0.000	0.000	0.000	0.000
243	A	252	ASN	0	0.014	-0.012	52.519	0.002	0.002	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.017	0.024	55.935	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	LEU	0	0.002	-0.005	49.572	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	TRP	0	0.015	-0.011	48.995	0.002	0.002	0.000	0.000	0.000	0.000
247	A	256	ASN	0	-0.003	0.003	54.247	0.002	0.002	0.000	0.000	0.000	0.000
248	A	257	PHE	0	-0.022	0.004	52.570	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ILE	0	0.017	0.021	50.188	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	THR	0	0.013	0.001	54.371	0.001	0.001	0.000	0.000	0.000	0.000
251	A	260	ALA	0	-0.031	-0.004	57.270	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	HIS	1	0.800	0.884	54.900	0.006	0.006	0.000	0.000	0.000	0.000
253	A	262	PHE	0	0.025	0.013	57.093	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	SER	0	-0.052	-0.023	58.753	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	MET	0	-0.055	-0.017	55.854	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	VAL	0	-0.040	-0.018	52.906	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	TYR	0	-0.034	-0.014	53.883	0.000	0.000	0.000	0.000	0.000	0.000
258	A	267	TRP	0	-0.022	-0.022	49.967	0.001	0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	0.018	0.016	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.868	0.937	41.503	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	GLY	0	0.001	0.006	43.336	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	ASP	-1	-0.801	-0.866	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	272	ILE	0	-0.025	-0.010	40.511	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	TYR	0	-0.007	0.009	34.594	0.002	0.002	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.944	0.962	37.519	0.022	0.022	0.000	0.000	0.000	0.000
266	A	275	ASN	0	-0.064	-0.044	38.906	0.005	0.005	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.886	-0.943	40.432	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	277	PRO	0	-0.043	-0.025	43.746	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	LEU	0	0.007	0.011	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.022	-0.021	48.179	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	PHE	0	-0.057	-0.042	50.215	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.018	-0.013	49.666	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	LEU	0	-0.030	0.002	51.526	0.000	0.000	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.820	-0.915	54.862	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.868	-0.925	56.862	0.002	0.002	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.004	0.002	53.058	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.096	-0.034	52.297	0.001	0.001	0.000	0.000	0.000	0.000
278	A	287	ILE	0	0.015	0.017	48.494	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.866	0.917	45.355	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.756	-0.877	43.690	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	290	SER	0	-0.043	-0.027	38.960	0.002	0.002	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.009	-0.001	37.601	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.944	-0.965	33.165	0.008	0.008	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.021	-0.019	30.212	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	294	TYR	0	-0.026	-0.026	30.951	0.005	0.005	0.000	0.000	0.000	0.000
286	A	295	TYR	0	0.040	-0.025	26.056	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	296	MET	0	-0.097	-0.040	24.302	0.006	0.006	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.041	0.013	26.626	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.735	0.826	20.848	0.133	0.133	0.000	0.000	0.000	0.000
290	A	299	ILE	0	0.043	0.035	25.761	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	300	VAL	0	-0.032	-0.016	22.824	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	301	ASP	-1	-0.823	-0.892	24.962	-0.159	-0.159	0.000	0.000	0.000	0.000
293	A	302	VAL	0	0.025	0.010	27.568	0.008	0.008	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.865	0.930	30.477	0.112	0.112	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.043	0.015	30.420	0.006	0.006	0.000	0.000	0.000	0.000
296	A	305	PHE	0	-0.003	-0.013	30.871	0.005	0.005	0.000	0.000	0.000	0.000
297	A	306	LEU	0	0.003	-0.005	32.766	0.006	0.006	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.859	-0.913	34.808	-0.098	-0.098	0.000	0.000	0.000	0.000
299	A	308	ASN	0	-0.106	-0.062	34.849	0.002	0.002	0.000	0.000	0.000	0.000
300	A	309	PHE	0	0.003	0.017	36.494	0.003	0.003	0.000	0.000	0.000	0.000
301	A	310	PRO	0	-0.018	-0.003	38.481	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	PHE	0	-0.028	-0.029	38.985	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.920	-0.961	43.196	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	313	SER	0	-0.037	-0.032	46.234	0.002	0.002	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.011	0.023	46.607	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	315	ALA	0	-0.026	-0.034	46.348	0.003	0.003	0.000	0.000	0.000	0.000
307	A	316	LYS	1	0.804	0.882	48.474	0.031	0.031	0.000	0.000	0.000	0.000
308	A	317	PRO	0	0.018	0.010	45.697	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	PHE	0	-0.061	-0.017	39.936	0.003	0.003	0.000	0.000	0.000	0.000
310	A	319	HIS	0	0.013	0.003	37.564	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	320	PHE	0	0.035	0.012	34.715	0.004	0.004	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.011	-0.005	32.875	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	322	VAL	0	-0.004	0.006	28.514	0.006	0.006	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.952	0.976	26.290	0.050	0.050	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.676	-0.811	22.377	-0.126	-0.126	0.000	0.000	0.000	0.000
316	A	325	PRO	0	-0.060	-0.024	20.150	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	326	VAL	0	-0.076	-0.050	16.319	0.001	0.001	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.037	0.023	18.622	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	328	GLU	-1	-0.894	-0.967	20.897	-0.186	-0.186	0.000	0.000	0.000	0.000
320	A	329	TRP	0	-0.031	-0.019	19.702	0.011	0.011	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.036	-0.039	24.612	0.011	0.011	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.081	-0.037	23.608	0.026	0.026	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.012	0.012	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.016	-0.014	31.096	0.005	0.005	0.000	0.000	0.000	0.000
325	A	334	PHE	0	0.049	0.025	29.742	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.005	0.003	35.749	0.006	0.006	0.000	0.000	0.000	0.000
327	A	336	LEU	0	0.001	0.012	38.369	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	337	ILE	0	-0.008	-0.021	41.819	0.004	0.004	0.000	0.000	0.000	0.000
329	A	338	TRP	0	0.023	0.016	43.578	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	339	ASP	-1	-0.853	-0.916	47.516	-0.049	-0.049	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.929	-0.979	50.206	-0.039	-0.039	0.000	0.000	0.000	0.000
332	A	341	ASN	0	-0.184	-0.092	51.168	0.003	0.003	0.000	0.000	0.000	0.000
333	A	342	ASP	-1	-0.866	-0.929	49.890	-0.042	-0.042	0.000	0.000	0.000	0.000
334	A	343	GLN	0	0.010	0.005	44.802	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	344	VAL	0	-0.029	-0.007	41.383	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	THR	0	-0.037	-0.018	41.415	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	346	ILE	0	0.004	0.002	35.794	0.003	0.003	0.000	0.000	0.000	0.000
338	A	347	THR	0	-0.098	-0.067	38.244	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.875	-0.943	34.254	-0.100	-0.100	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.917	-0.957	36.864	-0.066	-0.066	0.000	0.000	0.000	0.000
341	A	350	PRO	0	-0.039	-0.005	38.930	0.001	0.001	0.000	0.000	0.000	0.000
342	A	351	LEU	0	-0.055	-0.033	40.487	0.004	0.004	0.000	0.000	0.000	0.000
343	A	352	GLY	0	0.022	0.005	43.595	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	THR	0	-0.067	-0.046	43.589	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.034	0.042	38.774	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	355	VAL	0	-0.014	0.005	37.390	0.004	0.004	0.000	0.000	0.000	0.000
347	A	356	HIS	0	-0.008	0.003	34.689	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	357	LEU	0	0.002	-0.004	32.308	0.005	0.005	0.000	0.000	0.000	0.000
349	A	358	ASP	-1	-0.811	-0.879	27.295	-0.046	-0.046	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.019	0.003	24.219	0.002	0.002	0.000	0.000	0.000	0.000
351	A	360	GLN	0	0.004	0.002	23.988	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	361	THR	0	-0.045	-0.054	27.826	0.005	0.005	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.026	0.024	30.982	0.002	0.002	0.000	0.000	0.000	0.000
354	A	363	THR	0	0.034	0.009	28.142	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	364	CYS	0	-0.057	-0.015	30.732	0.004	0.004	0.000	0.000	0.000	0.000
356	A	365	LEU	0	-0.009	-0.010	32.781	0.002	0.002	0.000	0.000	0.000	0.000
357	A	366	VAL	0	-0.020	0.006	32.696	0.002	0.002	0.000	0.000	0.000	0.000
358	A	367	MET	0	-0.038	-0.017	31.521	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	368	ASN	0	0.012	0.013	34.873	0.003	0.003	0.000	0.000	0.000	0.000
360	A	369	TYR	0	-0.075	-0.051	33.641	0.004	0.004	0.000	0.000	0.000	0.000
361	A	370	ARG	1	0.842	0.905	35.994	0.022	0.022	0.000	0.000	0.000	0.000
362	A	371	ARG	1	0.843	0.935	37.971	0.028	0.028	0.000	0.000	0.000	0.000
363	A	372	PRO	0	0.050	0.004	39.734	0.002	0.002	0.000	0.000	0.000	0.000
364	A	373	SER	0	-0.030	-0.052	40.780	0.002	0.002	0.000	0.000	0.000	0.000
365	A	374	TYR	0	-0.102	-0.037	37.175	0.002	0.002	0.000	0.000	0.000	0.000
366	A	375	LEU	0	0.054	0.009	34.849	0.003	0.003	0.000	0.000	0.000	0.000
367	A	376	HIS	0	-0.034	-0.007	38.068	0.002	0.002	0.000	0.000	0.000	0.000
368	A	377	ARG	1	0.916	0.957	40.454	0.014	0.014	0.000	0.000	0.000	0.000
369	A	378	ILE	0	-0.078	-0.031	35.640	0.002	0.002	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.985	-0.985	36.990	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	380	ARG	1	0.769	0.865	29.749	0.026	0.026	0.000	0.000	0.000	0.000
372	A	381	ILE	0	-0.038	-0.016	34.449	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.938	-0.951	37.092	-0.023	-0.023	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.049	-0.015	38.898	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	384	ASP	-1	-0.811	-0.880	41.856	-0.025	-0.025	0.000	0.000	0.000	0.000
376	A	385	LYS	1	0.946	0.960	45.582	0.016	0.016	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.852	-0.905	48.133	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	387	THR	0	0.036	-0.013	43.117	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.025	0.005	42.503	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	389	ASN	0	-0.028	-0.030	44.953	0.000	0.000	0.000	0.000	0.000	0.000
381	A	390	SER	0	0.006	-0.003	45.934	0.000	0.000	0.000	0.000	0.000	0.000
382	A	391	LEU	0	0.007	0.014	39.986	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	GLU	-1	-0.774	-0.858	43.378	-0.027	-0.027	0.000	0.000	0.000	0.000
384	A	393	ARG	1	0.823	0.924	45.367	0.034	0.034	0.000	0.000	0.000	0.000
385	A	394	ILE	0	-0.020	0.004	41.903	0.000	0.000	0.000	0.000	0.000	0.000
386	A	395	PHE	0	-0.004	0.007	37.929	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	396	PRO	0	0.100	0.061	41.053	0.003	0.003	0.000	0.000	0.000	0.000
388	A	397	ASP	-1	-0.906	-0.946	41.938	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	398	GLN	0	-0.029	-0.020	41.962	0.003	0.003	0.000	0.000	0.000	0.000
390	A	399	GLU	-1	-0.851	-0.908	39.280	-0.025	-0.025	0.000	0.000	0.000	0.000
391	A	400	ALA	0	-0.045	-0.023	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	401	TYR	0	-0.058	-0.063	37.414	0.003	0.003	0.000	0.000	0.000	0.000
393	A	402	PHE	0	-0.073	-0.054	29.618	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	403	SER	0	0.028	-0.010	34.507	0.003	0.003	0.000	0.000	0.000	0.000
395	A	404	ASP	-1	-0.828	-0.870	31.239	-0.048	-0.048	0.000	0.000	0.000	0.000
396	A	405	TYR	0	-0.019	-0.016	25.520	0.002	0.002	0.000	0.000	0.000	0.000
397	A	406	PHE	0	0.061	0.091	23.366	-0.004	-0.004	0.000	0.000	0.000	0.000

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