FMO DATABASE

FMODB ID: 8N5ZY

Calculation Name: 1AL0-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AL0

Chain ID: F

ChEMBL ID:

UniProt ID: P03641

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7049950.613319
FMO2-HF: Nuclear repulsion	6883386.286517
FMO2-HF: Total energy	-166564.326802
FMO2-MP2: Total energy	-167051.49975

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(F:4:GLN)

Summations of interaction energy for fragment #1(F:4:GLN)

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.
-48.324	-43.754	15.986	-9.534	-11.024	-0.057

Interaction energy analysis for fragmet #1(F:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.009

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	F	6	GLY	0	0.061	0.042	2.649	-6.086	-1.140	0.833	-2.607	-3.173	0.015
4	F	7	ALA	0	-0.014	-0.018	3.137	-3.442	-2.606	0.042	-0.081	-0.797	0.000
5	F	8	GLU	-1	-0.926	-0.946	1.783	-37.842	-39.607	15.110	-6.748	-6.598	-0.072
6	F	9	ARG	1	0.840	0.922	4.269	-0.856	-0.576	0.001	-0.039	-0.242	0.000
7	F	10	MET	0	0.041	0.009	7.061	-0.679	-0.679	0.000	0.000	0.000	0.000
8	F	11	PRO	0	-0.019	0.002	10.304	0.318	0.318	0.000	0.000	0.000	0.000
9	F	12	HIS	0	-0.028	-0.026	10.665	-0.070	-0.070	0.000	0.000	0.000	0.000
10	F	13	ASP	-1	-0.828	-0.894	15.375	0.045	0.045	0.000	0.000	0.000	0.000
11	F	14	LEU	0	-0.029	-0.019	17.556	0.022	0.022	0.000	0.000	0.000	0.000
12	F	15	SER	0	-0.037	-0.033	21.078	0.024	0.024	0.000	0.000	0.000	0.000
13	F	16	HIS	0	-0.015	0.005	24.340	-0.003	-0.003	0.000	0.000	0.000	0.000
14	F	17	LEU	0	-0.037	-0.025	27.691	0.004	0.004	0.000	0.000	0.000	0.000
15	F	18	GLY	0	0.037	0.012	31.453	0.008	0.008	0.000	0.000	0.000	0.000
16	F	19	PHE	0	-0.060	-0.033	33.173	-0.005	-0.005	0.000	0.000	0.000	0.000
17	F	20	LEU	0	0.029	0.023	34.563	0.004	0.004	0.000	0.000	0.000	0.000
18	F	21	ALA	0	0.001	-0.003	37.969	-0.007	-0.007	0.000	0.000	0.000	0.000
19	F	22	GLY	0	0.029	-0.004	40.131	0.010	0.010	0.000	0.000	0.000	0.000
20	F	23	GLN	0	0.044	0.020	41.939	-0.009	-0.009	0.000	0.000	0.000	0.000
21	F	24	ILE	0	-0.012	0.005	43.526	0.009	0.009	0.000	0.000	0.000	0.000
22	F	25	GLY	0	0.012	-0.022	44.507	0.000	0.000	0.000	0.000	0.000	0.000
23	F	26	ARG	1	0.704	0.817	42.477	-0.126	-0.126	0.000	0.000	0.000	0.000
24	F	27	LEU	0	-0.029	0.001	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
25	F	28	ILE	0	0.017	0.037	36.455	0.009	0.009	0.000	0.000	0.000	0.000
26	F	29	THR	0	-0.051	-0.054	31.334	0.003	0.003	0.000	0.000	0.000	0.000
27	F	30	ILE	0	-0.029	-0.009	31.391	-0.014	-0.014	0.000	0.000	0.000	0.000
28	F	31	SER	0	-0.003	-0.026	27.375	-0.004	-0.004	0.000	0.000	0.000	0.000
29	F	32	THR	0	-0.013	0.006	26.050	0.023	0.023	0.000	0.000	0.000	0.000
30	F	33	THR	0	0.040	0.026	20.925	-0.030	-0.030	0.000	0.000	0.000	0.000
31	F	34	PRO	0	0.000	-0.012	19.863	0.048	0.048	0.000	0.000	0.000	0.000
32	F	35	VAL	0	-0.043	-0.014	15.688	-0.014	-0.014	0.000	0.000	0.000	0.000
33	F	36	ILE	0	-0.021	-0.016	11.200	-0.042	-0.042	0.000	0.000	0.000	0.000
34	F	37	ALA	0	-0.013	-0.013	11.429	-0.034	-0.034	0.000	0.000	0.000	0.000
35	F	38	GLY	0	0.021	0.016	9.234	0.473	0.473	0.000	0.000	0.000	0.000
36	F	39	ASP	-1	-0.704	-0.859	9.657	1.301	1.301	0.000	0.000	0.000	0.000
37	F	40	SER	0	-0.110	-0.068	12.205	-0.195	-0.195	0.000	0.000	0.000	0.000
38	F	41	PHE	0	0.055	0.031	14.102	-0.143	-0.143	0.000	0.000	0.000	0.000
39	F	42	GLU	-1	-0.779	-0.833	17.162	0.115	0.115	0.000	0.000	0.000	0.000
40	F	43	MET	0	-0.009	0.004	19.704	-0.024	-0.024	0.000	0.000	0.000	0.000
41	F	44	ASP	-1	-0.827	-0.899	23.255	0.060	0.060	0.000	0.000	0.000	0.000
42	F	45	ALA	0	0.012	0.022	26.420	-0.023	-0.023	0.000	0.000	0.000	0.000
43	F	46	VAL	0	-0.003	-0.010	29.207	-0.003	-0.003	0.000	0.000	0.000	0.000
44	F	47	GLY	0	0.006	-0.004	32.448	-0.004	-0.004	0.000	0.000	0.000	0.000
45	F	48	ALA	0	-0.039	-0.006	35.735	-0.004	-0.004	0.000	0.000	0.000	0.000
46	F	49	LEU	0	-0.009	0.004	39.252	0.004	0.004	0.000	0.000	0.000	0.000
47	F	50	ARG	1	0.894	0.948	40.947	-0.046	-0.046	0.000	0.000	0.000	0.000
48	F	51	LEU	0	0.035	0.027	44.523	0.007	0.007	0.000	0.000	0.000	0.000
49	F	52	SER	0	0.006	0.001	47.297	-0.005	-0.005	0.000	0.000	0.000	0.000
50	F	53	PRO	0	-0.029	-0.014	49.778	0.000	0.000	0.000	0.000	0.000	0.000
51	F	54	LEU	0	0.039	0.016	52.048	0.001	0.001	0.000	0.000	0.000	0.000
52	F	55	ARG	1	0.748	0.839	55.047	-0.053	-0.053	0.000	0.000	0.000	0.000
53	F	56	ARG	1	0.794	0.901	58.046	-0.048	-0.048	0.000	0.000	0.000	0.000
54	F	57	GLY	0	0.069	0.039	57.468	0.001	0.001	0.000	0.000	0.000	0.000
55	F	58	LEU	0	-0.049	-0.016	51.254	0.003	0.003	0.000	0.000	0.000	0.000
56	F	59	ALA	0	-0.028	-0.015	55.172	-0.001	-0.001	0.000	0.000	0.000	0.000
57	F	60	ILE	0	-0.027	-0.025	52.547	0.001	0.001	0.000	0.000	0.000	0.000
58	F	61	ASP	-1	-0.813	-0.859	47.982	0.062	0.062	0.000	0.000	0.000	0.000
59	F	62	SER	0	-0.018	-0.019	45.859	0.004	0.004	0.000	0.000	0.000	0.000
60	F	63	THR	0	-0.010	-0.010	42.192	-0.001	-0.001	0.000	0.000	0.000	0.000
61	F	64	VAL	0	-0.014	-0.011	38.403	0.002	0.002	0.000	0.000	0.000	0.000
62	F	65	ASP	-1	-0.784	-0.860	36.935	0.166	0.166	0.000	0.000	0.000	0.000
63	F	66	ILE	0	-0.013	-0.015	32.070	-0.001	-0.001	0.000	0.000	0.000	0.000
64	F	67	PHE	0	-0.019	-0.033	31.239	0.004	0.004	0.000	0.000	0.000	0.000
65	F	68	THR	0	0.030	-0.011	25.554	-0.005	-0.005	0.000	0.000	0.000	0.000
66	F	69	PHE	0	-0.022	0.000	26.557	0.003	0.003	0.000	0.000	0.000	0.000
67	F	70	TYR	0	-0.026	-0.022	17.712	0.009	0.009	0.000	0.000	0.000	0.000
68	F	71	VAL	0	0.020	0.000	23.240	-0.012	-0.012	0.000	0.000	0.000	0.000
69	F	72	PRO	0	0.012	0.017	20.642	0.014	0.014	0.000	0.000	0.000	0.000
70	F	73	HIS	0	0.066	0.035	19.700	-0.089	-0.089	0.000	0.000	0.000	0.000
71	F	74	ARG	1	0.788	0.878	21.100	-0.890	-0.890	0.000	0.000	0.000	0.000
72	F	75	HIS	0	-0.014	-0.004	23.452	-0.021	-0.021	0.000	0.000	0.000	0.000
73	F	76	VAL	0	0.010	0.027	26.075	-0.043	-0.043	0.000	0.000	0.000	0.000
74	F	77	TYR	0	-0.029	-0.024	24.621	-0.056	-0.056	0.000	0.000	0.000	0.000
75	F	78	GLY	0	0.092	0.049	26.476	0.028	0.028	0.000	0.000	0.000	0.000
76	F	79	GLU	-1	-0.863	-0.950	24.984	0.560	0.560	0.000	0.000	0.000	0.000
77	F	80	GLN	0	0.014	0.016	26.910	-0.016	-0.016	0.000	0.000	0.000	0.000
78	F	81	TRP	0	0.030	-0.003	17.914	-0.012	-0.012	0.000	0.000	0.000	0.000
79	F	82	ILE	0	-0.009	-0.006	20.991	0.047	0.047	0.000	0.000	0.000	0.000
80	F	83	LYS	1	0.822	0.921	22.491	-0.454	-0.454	0.000	0.000	0.000	0.000
81	F	84	PHE	0	0.082	0.029	19.545	0.035	0.035	0.000	0.000	0.000	0.000
82	F	85	MET	0	-0.028	-0.019	15.161	0.003	0.003	0.000	0.000	0.000	0.000
83	F	86	LYS	1	0.804	0.923	17.838	-0.597	-0.597	0.000	0.000	0.000	0.000
84	F	87	ASP	-1	-0.867	-0.941	20.210	0.522	0.522	0.000	0.000	0.000	0.000
85	F	88	GLY	0	0.007	0.006	19.137	-0.034	-0.034	0.000	0.000	0.000	0.000
86	F	89	VAL	0	-0.027	-0.029	19.234	-0.039	-0.039	0.000	0.000	0.000	0.000
87	F	90	ASN	0	-0.059	-0.028	21.603	-0.087	-0.087	0.000	0.000	0.000	0.000
88	F	91	ALA	0	-0.003	0.022	23.152	-0.026	-0.026	0.000	0.000	0.000	0.000
89	F	92	THR	0	0.007	0.003	25.073	-0.032	-0.032	0.000	0.000	0.000	0.000
90	F	93	PRO	0	0.008	-0.001	25.747	0.035	0.035	0.000	0.000	0.000	0.000
91	F	94	LEU	0	-0.040	-0.022	23.091	0.005	0.005	0.000	0.000	0.000	0.000
92	F	95	PRO	0	-0.043	-0.005	27.564	-0.026	-0.026	0.000	0.000	0.000	0.000
93	F	96	THR	0	-0.001	-0.015	30.132	0.005	0.005	0.000	0.000	0.000	0.000
94	F	97	VAL	0	-0.007	0.011	32.340	-0.002	-0.002	0.000	0.000	0.000	0.000
95	F	98	ASN	0	-0.069	-0.044	35.063	0.001	0.001	0.000	0.000	0.000	0.000
96	F	99	THR	0	0.003	-0.011	37.482	0.011	0.011	0.000	0.000	0.000	0.000
97	F	100	THR	0	0.062	0.028	39.822	-0.006	-0.006	0.000	0.000	0.000	0.000
98	F	101	GLY	0	0.007	0.019	42.561	0.001	0.001	0.000	0.000	0.000	0.000
99	F	102	TYR	0	-0.049	-0.024	43.204	-0.008	-0.008	0.000	0.000	0.000	0.000
100	F	103	ILE	0	0.042	0.022	40.512	0.008	0.008	0.000	0.000	0.000	0.000
101	F	104	ASP	-1	-0.828	-0.923	39.902	0.121	0.121	0.000	0.000	0.000	0.000
102	F	105	HIS	0	0.010	-0.024	40.953	-0.004	-0.004	0.000	0.000	0.000	0.000
103	F	106	ALA	0	0.024	0.017	35.678	0.009	0.009	0.000	0.000	0.000	0.000
104	F	107	ALA	0	0.045	0.039	35.963	0.012	0.012	0.000	0.000	0.000	0.000
105	F	108	PHE	0	0.001	0.001	36.443	0.009	0.009	0.000	0.000	0.000	0.000
106	F	109	LEU	0	-0.052	-0.006	32.354	0.018	0.018	0.000	0.000	0.000	0.000
107	F	110	GLY	0	0.013	0.014	31.813	0.012	0.012	0.000	0.000	0.000	0.000
108	F	111	THR	0	-0.073	-0.043	30.352	-0.002	-0.002	0.000	0.000	0.000	0.000
109	F	112	ILE	0	-0.001	0.005	33.362	-0.005	-0.005	0.000	0.000	0.000	0.000
110	F	113	ASN	0	-0.015	-0.027	35.002	0.023	0.023	0.000	0.000	0.000	0.000
111	F	114	PRO	0	-0.012	0.010	33.488	-0.013	-0.013	0.000	0.000	0.000	0.000
112	F	115	ASP	-1	-0.832	-0.923	36.254	0.101	0.101	0.000	0.000	0.000	0.000
113	F	116	THR	0	-0.062	-0.040	35.651	-0.002	-0.002	0.000	0.000	0.000	0.000
114	F	117	ASN	0	-0.058	-0.014	38.068	0.007	0.007	0.000	0.000	0.000	0.000
115	F	118	LYS	1	0.923	0.957	34.074	-0.198	-0.198	0.000	0.000	0.000	0.000
116	F	119	ILE	0	0.050	0.035	31.292	-0.002	-0.002	0.000	0.000	0.000	0.000
117	F	120	PRO	0	-0.006	0.000	27.302	0.003	0.003	0.000	0.000	0.000	0.000
118	F	121	LYS	1	0.910	0.950	29.261	-0.371	-0.371	0.000	0.000	0.000	0.000
119	F	122	HIS	0	0.028	0.017	24.902	0.001	0.001	0.000	0.000	0.000	0.000
120	F	123	LEU	0	0.006	0.011	27.621	0.008	0.008	0.000	0.000	0.000	0.000
121	F	124	PHE	0	0.082	0.031	29.214	-0.005	-0.005	0.000	0.000	0.000	0.000
122	F	125	GLN	0	0.036	-0.005	30.725	0.020	0.020	0.000	0.000	0.000	0.000
123	F	126	GLY	0	0.028	0.011	28.716	0.009	0.009	0.000	0.000	0.000	0.000
124	F	127	TYR	0	-0.016	-0.011	29.584	-0.001	-0.001	0.000	0.000	0.000	0.000
125	F	128	LEU	0	-0.021	0.003	32.415	-0.006	-0.006	0.000	0.000	0.000	0.000
126	F	129	ASN	0	-0.002	0.006	29.355	-0.023	-0.023	0.000	0.000	0.000	0.000
127	F	130	ILE	0	0.000	-0.001	28.547	0.007	0.007	0.000	0.000	0.000	0.000
128	F	131	TYR	0	-0.047	-0.036	32.352	-0.008	-0.008	0.000	0.000	0.000	0.000
129	F	132	ASN	0	0.019	0.001	36.011	-0.020	-0.020	0.000	0.000	0.000	0.000
130	F	133	ASN	0	0.007	0.015	33.000	0.000	0.000	0.000	0.000	0.000	0.000
131	F	134	TYR	0	-0.080	-0.059	29.672	-0.002	-0.002	0.000	0.000	0.000	0.000
132	F	135	PHE	0	-0.051	-0.022	34.178	-0.015	-0.015	0.000	0.000	0.000	0.000
133	F	136	LYS	1	0.882	0.936	38.946	-0.228	-0.228	0.000	0.000	0.000	0.000
134	F	137	ALA	0	0.003	-0.012	41.775	0.006	0.006	0.000	0.000	0.000	0.000
135	F	138	PRO	0	-0.006	-0.017	41.931	0.001	0.001	0.000	0.000	0.000	0.000
136	F	139	TRP	0	0.038	0.017	43.307	0.005	0.005	0.000	0.000	0.000	0.000
137	F	140	MET	0	-0.082	-0.006	44.877	-0.004	-0.004	0.000	0.000	0.000	0.000
138	F	141	PRO	0	0.022	0.015	44.220	0.009	0.009	0.000	0.000	0.000	0.000
139	F	142	ASP	-1	-0.827	-0.913	38.089	0.261	0.261	0.000	0.000	0.000	0.000
140	F	143	ARG	1	0.752	0.856	39.789	-0.183	-0.183	0.000	0.000	0.000	0.000
141	F	144	THR	0	-0.058	-0.036	39.270	0.012	0.012	0.000	0.000	0.000	0.000
142	F	145	GLU	-1	-0.779	-0.872	39.255	0.178	0.178	0.000	0.000	0.000	0.000
143	F	146	ALA	0	-0.041	-0.025	37.940	0.017	0.017	0.000	0.000	0.000	0.000
144	F	147	ASN	0	-0.098	-0.081	37.135	0.020	0.020	0.000	0.000	0.000	0.000
145	F	148	PRO	0	0.026	0.014	36.874	-0.008	-0.008	0.000	0.000	0.000	0.000
146	F	149	ASN	0	-0.022	-0.014	39.737	-0.012	-0.012	0.000	0.000	0.000	0.000
147	F	150	GLU	-1	-0.796	-0.889	41.795	0.183	0.183	0.000	0.000	0.000	0.000
148	F	151	LEU	0	-0.060	0.006	39.508	-0.002	-0.002	0.000	0.000	0.000	0.000
149	F	152	ASN	0	-0.020	-0.019	44.076	-0.012	-0.012	0.000	0.000	0.000	0.000
150	F	153	GLN	0	0.064	0.019	45.334	0.002	0.002	0.000	0.000	0.000	0.000
151	F	154	ASP	-1	-0.778	-0.877	45.572	0.114	0.114	0.000	0.000	0.000	0.000
152	F	155	ASP	-1	-0.832	-0.890	42.957	0.149	0.149	0.000	0.000	0.000	0.000
153	F	156	ALA	0	0.030	0.026	40.962	0.010	0.010	0.000	0.000	0.000	0.000
154	F	157	ARG	0	-0.025	-0.018	40.565	0.002	0.002	0.000	0.000	0.000	0.000
155	F	158	TYR	0	-0.017	-0.003	41.726	-0.007	-0.007	0.000	0.000	0.000	0.000
156	F	159	GLY	0	-0.006	0.005	39.348	0.007	0.007	0.000	0.000	0.000	0.000
157	F	160	PHE	0	0.046	0.021	39.051	-0.010	-0.010	0.000	0.000	0.000	0.000
158	F	161	ARG	1	0.838	0.899	41.428	-0.124	-0.124	0.000	0.000	0.000	0.000
159	F	162	CYS	0	-0.025	0.005	40.625	0.013	0.013	0.000	0.000	0.000	0.000
160	F	163	CYS	0	-0.010	0.006	43.290	-0.006	-0.006	0.000	0.000	0.000	0.000
161	F	164	HIS	0	0.062	0.033	44.836	0.003	0.003	0.000	0.000	0.000	0.000
162	F	165	LEU	0	-0.033	-0.002	44.780	0.008	0.008	0.000	0.000	0.000	0.000
163	F	166	LYS	1	0.953	0.980	42.085	-0.170	-0.170	0.000	0.000	0.000	0.000
164	F	167	ASN	0	0.042	0.015	48.328	-0.004	-0.004	0.000	0.000	0.000	0.000
165	F	168	ILE	0	0.002	0.017	52.182	0.004	0.004	0.000	0.000	0.000	0.000
166	F	169	TRP	0	-0.022	-0.022	53.659	0.003	0.003	0.000	0.000	0.000	0.000
167	F	170	THR	0	-0.081	-0.057	49.799	0.002	0.002	0.000	0.000	0.000	0.000
168	F	171	ALA	0	-0.040	-0.030	48.178	0.007	0.007	0.000	0.000	0.000	0.000
169	F	172	PRO	0	-0.028	0.003	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
170	F	173	LEU	0	-0.014	-0.004	50.751	0.006	0.006	0.000	0.000	0.000	0.000
171	F	174	PRO	0	0.047	0.024	48.162	-0.004	-0.004	0.000	0.000	0.000	0.000
172	F	175	PRO	0	-0.002	0.021	50.686	-0.005	-0.005	0.000	0.000	0.000	0.000
173	F	176	GLU	-1	-0.806	-0.916	49.455	0.153	0.153	0.000	0.000	0.000	0.000
174	F	177	THR	0	-0.073	-0.044	51.801	-0.006	-0.006	0.000	0.000	0.000	0.000
175	F	178	GLU	-1	-0.801	-0.873	54.009	0.134	0.134	0.000	0.000	0.000	0.000
176	F	179	LEU	0	-0.025	-0.016	56.502	-0.001	-0.001	0.000	0.000	0.000	0.000
177	F	180	SER	0	-0.030	-0.034	59.793	-0.004	-0.004	0.000	0.000	0.000	0.000
178	F	181	ARG	1	0.809	0.898	52.020	-0.148	-0.148	0.000	0.000	0.000	0.000
179	F	182	GLN	0	-0.041	-0.021	59.555	-0.005	-0.005	0.000	0.000	0.000	0.000
180	F	183	MET	0	0.030	0.018	60.980	0.005	0.005	0.000	0.000	0.000	0.000
181	F	184	THR	0	0.000	0.005	62.627	-0.002	-0.002	0.000	0.000	0.000	0.000
182	F	185	THR	0	-0.038	-0.030	65.111	0.000	0.000	0.000	0.000	0.000	0.000
183	F	186	SER	0	0.054	0.041	67.924	-0.001	-0.001	0.000	0.000	0.000	0.000
184	F	187	THR	0	0.014	-0.008	70.921	-0.001	-0.001	0.000	0.000	0.000	0.000
185	F	188	THR	0	-0.060	-0.037	74.550	-0.002	-0.002	0.000	0.000	0.000	0.000
186	F	189	SER	0	-0.024	0.001	71.797	-0.001	-0.001	0.000	0.000	0.000	0.000
187	F	190	ILE	0	0.023	-0.004	66.585	0.002	0.002	0.000	0.000	0.000	0.000
188	F	191	ASP	-1	-0.833	-0.902	63.699	0.104	0.104	0.000	0.000	0.000	0.000
189	F	192	ILE	0	0.020	0.002	64.326	0.003	0.003	0.000	0.000	0.000	0.000
190	F	193	MET	0	-0.010	-0.006	61.189	0.003	0.003	0.000	0.000	0.000	0.000
191	F	194	GLY	0	0.049	0.021	60.150	0.005	0.005	0.000	0.000	0.000	0.000
192	F	195	LEU	0	-0.016	-0.010	60.065	0.003	0.003	0.000	0.000	0.000	0.000
193	F	196	GLN	0	-0.013	0.004	57.192	0.001	0.001	0.000	0.000	0.000	0.000
194	F	197	ALA	0	-0.011	-0.011	55.828	0.005	0.005	0.000	0.000	0.000	0.000
195	F	198	ALA	0	0.029	0.013	55.263	0.006	0.006	0.000	0.000	0.000	0.000
196	F	199	TYR	0	0.005	-0.008	55.847	0.002	0.002	0.000	0.000	0.000	0.000
197	F	200	ALA	0	0.004	0.014	52.125	0.004	0.004	0.000	0.000	0.000	0.000
198	F	201	ASN	0	-0.044	-0.021	51.283	0.006	0.006	0.000	0.000	0.000	0.000
199	F	202	LEU	0	-0.028	-0.005	51.431	0.004	0.004	0.000	0.000	0.000	0.000
200	F	203	HIS	0	-0.041	-0.014	48.033	-0.002	-0.002	0.000	0.000	0.000	0.000
201	F	204	THR	0	-0.016	-0.031	46.934	0.007	0.007	0.000	0.000	0.000	0.000
202	F	205	ASP	-1	-0.791	-0.882	46.768	0.180	0.180	0.000	0.000	0.000	0.000
203	F	206	GLN	0	-0.002	-0.008	47.854	0.000	0.000	0.000	0.000	0.000	0.000
204	F	207	GLU	-1	-0.890	-0.947	44.590	0.187	0.187	0.000	0.000	0.000	0.000
205	F	208	ARG	1	0.830	0.902	43.279	-0.187	-0.187	0.000	0.000	0.000	0.000
206	F	209	ASP	-1	-0.878	-0.929	43.498	0.190	0.190	0.000	0.000	0.000	0.000
207	F	210	TYR	0	-0.115	-0.057	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
208	F	211	PHE	0	-0.071	-0.044	41.823	0.001	0.001	0.000	0.000	0.000	0.000
209	F	212	MET	0	-0.074	0.004	38.751	0.018	0.018	0.000	0.000	0.000	0.000
210	F	213	GLN	0	-0.001	-0.016	38.038	-0.008	-0.008	0.000	0.000	0.000	0.000
211	F	214	ARG	1	0.783	0.899	28.800	-0.419	-0.419	0.000	0.000	0.000	0.000
212	F	215	TYR	0	0.047	0.008	31.520	-0.007	-0.007	0.000	0.000	0.000	0.000
213	F	216	ARG	1	0.752	0.831	25.654	-0.531	-0.531	0.000	0.000	0.000	0.000
214	F	217	ASP	-1	-0.712	-0.854	31.881	0.323	0.323	0.000	0.000	0.000	0.000
215	F	218	VAL	0	0.047	0.046	34.925	-0.008	-0.008	0.000	0.000	0.000	0.000
216	F	219	ILE	0	-0.017	0.007	31.305	-0.007	-0.007	0.000	0.000	0.000	0.000
217	F	220	SER	0	-0.081	-0.052	32.839	-0.005	-0.005	0.000	0.000	0.000	0.000
218	F	221	SER	0	-0.040	-0.031	34.105	-0.013	-0.013	0.000	0.000	0.000	0.000
219	F	222	PHE	0	-0.020	-0.009	36.296	-0.014	-0.014	0.000	0.000	0.000	0.000
220	F	223	GLY	0	-0.004	0.008	35.071	-0.003	-0.003	0.000	0.000	0.000	0.000
221	F	224	GLY	0	-0.014	0.004	31.718	0.013	0.013	0.000	0.000	0.000	0.000
222	F	225	LYS	1	0.924	0.938	26.783	-0.452	-0.452	0.000	0.000	0.000	0.000
223	F	226	THR	0	0.035	0.015	27.072	0.019	0.019	0.000	0.000	0.000	0.000
224	F	227	SER	0	-0.005	0.004	22.760	-0.007	-0.007	0.000	0.000	0.000	0.000
225	F	228	TYR	0	-0.043	-0.030	24.708	0.038	0.038	0.000	0.000	0.000	0.000
226	F	229	ASP	-1	-0.718	-0.867	23.420	0.682	0.682	0.000	0.000	0.000	0.000
227	F	230	ALA	0	-0.001	0.024	26.644	-0.011	-0.011	0.000	0.000	0.000	0.000
228	F	231	ASP	-1	-0.739	-0.838	29.479	0.418	0.418	0.000	0.000	0.000	0.000
229	F	232	ASN	0	-0.010	-0.016	28.335	0.004	0.004	0.000	0.000	0.000	0.000
230	F	233	ARG	1	0.861	0.936	29.211	-0.328	-0.328	0.000	0.000	0.000	0.000
231	F	234	PRO	0	-0.012	0.020	26.523	0.038	0.038	0.000	0.000	0.000	0.000
232	F	235	LEU	0	-0.010	-0.002	22.231	-0.027	-0.027	0.000	0.000	0.000	0.000
233	F	236	LEU	0	0.027	-0.002	26.181	-0.001	-0.001	0.000	0.000	0.000	0.000
234	F	237	VAL	0	-0.036	-0.011	22.972	-0.024	-0.024	0.000	0.000	0.000	0.000
235	F	238	MET	0	-0.057	-0.016	25.526	-0.007	-0.007	0.000	0.000	0.000	0.000
236	F	239	ARG	1	0.820	0.911	27.831	-0.210	-0.210	0.000	0.000	0.000	0.000
237	F	240	SER	0	0.059	0.065	31.382	-0.007	-0.007	0.000	0.000	0.000	0.000
238	F	241	ASN	0	-0.014	-0.030	33.488	0.001	0.001	0.000	0.000	0.000	0.000
239	F	242	LEU	0	-0.021	0.004	36.802	-0.007	-0.007	0.000	0.000	0.000	0.000
240	F	243	TRP	0	0.027	0.013	39.940	0.005	0.005	0.000	0.000	0.000	0.000
241	F	244	ALA	0	-0.052	-0.031	42.983	-0.005	-0.005	0.000	0.000	0.000	0.000
242	F	245	SER	0	0.022	-0.025	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
243	F	246	GLY	0	-0.023	-0.024	47.503	-0.002	-0.002	0.000	0.000	0.000	0.000
244	F	247	TYR	0	-0.008	-0.020	50.010	0.000	0.000	0.000	0.000	0.000	0.000
245	F	248	ASP	-1	-0.757	-0.879	52.605	0.038	0.038	0.000	0.000	0.000	0.000
246	F	249	VAL	0	-0.104	-0.046	54.389	0.000	0.000	0.000	0.000	0.000	0.000
247	F	250	ASP	-1	-0.851	-0.928	57.087	0.021	0.021	0.000	0.000	0.000	0.000
248	F	251	GLY	0	0.028	0.031	60.829	-0.002	-0.002	0.000	0.000	0.000	0.000
249	F	252	THR	0	-0.022	-0.028	62.890	-0.001	-0.001	0.000	0.000	0.000	0.000
250	F	253	ASP	-1	-0.828	-0.855	65.669	0.014	0.014	0.000	0.000	0.000	0.000
251	F	254	GLN	0	-0.017	-0.017	68.483	0.000	0.000	0.000	0.000	0.000	0.000
252	F	255	THR	0	-0.107	-0.075	68.994	0.001	0.001	0.000	0.000	0.000	0.000
253	F	256	SER	0	0.009	-0.025	65.608	0.001	0.001	0.000	0.000	0.000	0.000
254	F	257	LEU	0	-0.064	-0.025	66.741	0.000	0.000	0.000	0.000	0.000	0.000
255	F	258	GLY	0	-0.015	0.001	65.905	0.000	0.000	0.000	0.000	0.000	0.000
256	F	259	GLN	0	-0.051	-0.022	62.709	0.001	0.001	0.000	0.000	0.000	0.000
257	F	260	PHE	0	-0.001	-0.003	59.679	-0.001	-0.001	0.000	0.000	0.000	0.000
258	F	261	SER	0	-0.069	-0.033	56.435	0.002	0.002	0.000	0.000	0.000	0.000
259	F	262	GLY	0	0.095	0.038	54.046	0.000	0.000	0.000	0.000	0.000	0.000
260	F	263	ARG	1	0.822	0.915	47.909	-0.022	-0.022	0.000	0.000	0.000	0.000
261	F	264	VAL	0	0.073	0.042	45.907	-0.002	-0.002	0.000	0.000	0.000	0.000
262	F	265	GLN	0	-0.027	-0.025	44.460	-0.002	-0.002	0.000	0.000	0.000	0.000
263	F	266	GLN	0	0.055	0.046	41.475	-0.006	-0.006	0.000	0.000	0.000	0.000
264	F	267	THR	0	0.015	0.007	38.835	0.004	0.004	0.000	0.000	0.000	0.000
265	F	268	TYR	0	-0.035	-0.026	33.764	0.005	0.005	0.000	0.000	0.000	0.000
266	F	269	LYS	1	0.863	0.905	29.464	-0.054	-0.054	0.000	0.000	0.000	0.000
267	F	270	HIS	0	-0.033	-0.015	28.632	0.023	0.023	0.000	0.000	0.000	0.000
268	F	271	SER	0	0.011	0.017	26.601	-0.001	-0.001	0.000	0.000	0.000	0.000
269	F	272	VAL	0	-0.005	-0.018	22.518	0.013	0.013	0.000	0.000	0.000	0.000
270	F	273	PRO	0	0.035	0.005	21.590	0.001	0.001	0.000	0.000	0.000	0.000
271	F	274	ARG	1	0.815	0.884	15.172	-0.053	-0.053	0.000	0.000	0.000	0.000
272	F	275	PHE	0	0.045	0.039	17.641	0.043	0.043	0.000	0.000	0.000	0.000
273	F	276	PHE	0	-0.004	-0.018	10.289	0.038	0.038	0.000	0.000	0.000	0.000
274	F	277	VAL	0	-0.021	0.001	13.959	-0.105	-0.105	0.000	0.000	0.000	0.000
275	F	278	PRO	0	-0.014	-0.009	13.677	0.249	0.249	0.000	0.000	0.000	0.000
276	F	279	GLU	-1	-0.801	-0.895	14.210	1.181	1.181	0.000	0.000	0.000	0.000
277	F	280	HIS	0	0.054	0.037	12.228	-0.163	-0.163	0.000	0.000	0.000	0.000
278	F	281	GLY	0	0.025	0.000	16.513	-0.059	-0.059	0.000	0.000	0.000	0.000
279	F	282	THR	0	-0.036	-0.013	19.935	-0.027	-0.027	0.000	0.000	0.000	0.000
280	F	283	MET	0	-0.053	-0.002	20.078	0.044	0.044	0.000	0.000	0.000	0.000
281	F	284	PHE	0	0.020	0.011	23.092	-0.033	-0.033	0.000	0.000	0.000	0.000
282	F	285	THR	0	0.012	-0.015	26.731	0.002	0.002	0.000	0.000	0.000	0.000
283	F	286	LEU	0	0.001	-0.001	28.970	0.011	0.011	0.000	0.000	0.000	0.000
284	F	287	ALA	0	0.010	0.006	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
285	F	288	LEU	0	-0.027	-0.012	35.929	0.000	0.000	0.000	0.000	0.000	0.000
286	F	289	VAL	0	0.025	0.030	39.422	-0.003	-0.003	0.000	0.000	0.000	0.000
287	F	290	ARG	1	0.868	0.906	40.947	-0.149	-0.149	0.000	0.000	0.000	0.000
288	F	291	PHE	0	0.062	0.032	45.405	-0.002	-0.002	0.000	0.000	0.000	0.000
289	F	292	PRO	0	-0.008	0.006	48.887	0.006	0.006	0.000	0.000	0.000	0.000
290	F	293	PRO	0	-0.024	-0.008	49.648	-0.004	-0.004	0.000	0.000	0.000	0.000
291	F	294	THR	0	0.029	0.012	52.635	-0.003	-0.003	0.000	0.000	0.000	0.000
292	F	295	ALA	0	0.050	0.025	55.936	-0.001	-0.001	0.000	0.000	0.000	0.000
293	F	296	THR	0	-0.007	-0.004	59.159	0.000	0.000	0.000	0.000	0.000	0.000
294	F	297	LYS	1	0.728	0.845	62.189	-0.066	-0.066	0.000	0.000	0.000	0.000
295	F	298	GLU	-1	-0.744	-0.833	57.509	0.089	0.089	0.000	0.000	0.000	0.000
296	F	299	ILE	0	-0.071	-0.043	61.855	-0.003	-0.003	0.000	0.000	0.000	0.000
297	F	300	GLN	0	0.009	0.001	62.399	0.004	0.004	0.000	0.000	0.000	0.000
298	F	301	TYR	0	0.071	0.035	62.740	-0.003	-0.003	0.000	0.000	0.000	0.000
299	F	302	LEU	0	0.004	0.010	64.591	-0.002	-0.002	0.000	0.000	0.000	0.000
300	F	303	ASN	0	-0.037	-0.020	67.140	-0.001	-0.001	0.000	0.000	0.000	0.000
301	F	304	ALA	0	-0.012	-0.003	66.562	-0.002	-0.002	0.000	0.000	0.000	0.000
302	F	305	LYS	1	0.815	0.904	67.491	-0.071	-0.071	0.000	0.000	0.000	0.000
303	F	306	GLY	0	-0.016	-0.003	69.237	-0.001	-0.001	0.000	0.000	0.000	0.000
304	F	307	ALA	0	-0.006	-0.014	72.742	0.000	0.000	0.000	0.000	0.000	0.000
305	F	308	LEU	0	-0.003	0.021	69.275	0.002	0.002	0.000	0.000	0.000	0.000
306	F	309	THR	0	-0.007	-0.012	70.969	-0.002	-0.002	0.000	0.000	0.000	0.000
307	F	310	TYR	0	-0.017	-0.035	69.402	0.000	0.000	0.000	0.000	0.000	0.000
308	F	311	THR	0	0.067	0.014	66.866	-0.001	-0.001	0.000	0.000	0.000	0.000
309	F	312	ASP	-1	-0.762	-0.838	66.028	0.077	0.077	0.000	0.000	0.000	0.000
310	F	313	ILE	0	-0.006	-0.004	66.206	0.001	0.001	0.000	0.000	0.000	0.000
311	F	314	ALA	0	0.004	0.015	67.330	0.000	0.000	0.000	0.000	0.000	0.000
312	F	315	GLY	0	0.023	0.012	63.614	0.000	0.000	0.000	0.000	0.000	0.000
313	F	316	ASP	-1	-0.818	-0.892	63.223	0.080	0.080	0.000	0.000	0.000	0.000
314	F	317	PRO	0	0.022	0.006	60.828	0.002	0.002	0.000	0.000	0.000	0.000
315	F	318	VAL	0	-0.002	0.011	61.334	0.004	0.004	0.000	0.000	0.000	0.000
316	F	319	LEU	0	0.005	0.000	63.091	0.003	0.003	0.000	0.000	0.000	0.000
317	F	320	TYR	0	-0.056	-0.049	60.352	0.002	0.002	0.000	0.000	0.000	0.000
318	F	321	GLY	0	-0.011	0.012	58.245	0.004	0.004	0.000	0.000	0.000	0.000
319	F	322	ASN	0	-0.106	-0.053	58.651	0.006	0.006	0.000	0.000	0.000	0.000
320	F	323	LEU	0	-0.012	-0.003	60.576	-0.003	-0.003	0.000	0.000	0.000	0.000
321	F	324	PRO	0	0.000	0.017	58.885	0.004	0.004	0.000	0.000	0.000	0.000
322	F	325	PRO	0	0.000	-0.015	56.083	-0.003	-0.003	0.000	0.000	0.000	0.000
323	F	326	ARG	1	0.758	0.852	58.763	-0.088	-0.088	0.000	0.000	0.000	0.000
324	F	327	GLU	-1	-0.838	-0.914	60.074	0.101	0.101	0.000	0.000	0.000	0.000
325	F	328	ILE	0	-0.043	-0.014	60.526	-0.004	-0.004	0.000	0.000	0.000	0.000
326	F	329	SER	0	-0.030	-0.039	61.354	0.002	0.002	0.000	0.000	0.000	0.000
327	F	330	MET	0	0.039	0.021	58.016	0.000	0.000	0.000	0.000	0.000	0.000
328	F	331	LYS	1	0.915	0.959	62.155	-0.070	-0.070	0.000	0.000	0.000	0.000
329	F	332	ASP	-1	-0.839	-0.885	63.933	0.078	0.078	0.000	0.000	0.000	0.000
330	F	333	VAL	0	0.000	-0.004	59.354	0.000	0.000	0.000	0.000	0.000	0.000
331	F	334	PHE	0	0.054	0.029	57.968	-0.001	-0.001	0.000	0.000	0.000	0.000
332	F	335	ARG	1	0.985	1.000	64.084	-0.057	-0.057	0.000	0.000	0.000	0.000
333	F	336	SER	0	-0.057	-0.047	66.152	0.000	0.000	0.000	0.000	0.000	0.000
334	F	337	GLY	0	0.056	0.046	64.253	0.001	0.001	0.000	0.000	0.000	0.000
335	F	338	ASP	-1	-0.780	-0.857	63.235	0.080	0.080	0.000	0.000	0.000	0.000
336	F	339	SER	0	0.033	-0.006	64.144	0.002	0.002	0.000	0.000	0.000	0.000
337	F	340	SER	0	-0.098	-0.066	65.238	0.002	0.002	0.000	0.000	0.000	0.000
338	F	341	LYS	1	0.806	0.893	60.300	-0.085	-0.085	0.000	0.000	0.000	0.000
339	F	342	LYS	1	0.876	0.917	60.962	-0.093	-0.093	0.000	0.000	0.000	0.000
340	F	343	PHE	0	0.007	0.005	56.116	0.003	0.003	0.000	0.000	0.000	0.000
341	F	344	LYS	1	0.871	0.936	55.715	-0.128	-0.128	0.000	0.000	0.000	0.000
342	F	345	ILE	0	0.008	-0.005	55.549	0.004	0.004	0.000	0.000	0.000	0.000
343	F	346	ALA	0	0.066	0.035	54.546	-0.002	-0.002	0.000	0.000	0.000	0.000
344	F	347	GLU	-1	-0.710	-0.852	56.620	0.087	0.087	0.000	0.000	0.000	0.000
345	F	348	GLY	0	0.050	0.016	58.856	0.002	0.002	0.000	0.000	0.000	0.000
346	F	349	GLN	0	-0.003	0.014	52.595	-0.002	-0.002	0.000	0.000	0.000	0.000
347	F	350	TRP	0	-0.024	-0.015	57.403	0.000	0.000	0.000	0.000	0.000	0.000
348	F	351	TYR	0	-0.069	-0.036	59.760	-0.003	-0.003	0.000	0.000	0.000	0.000
349	F	352	ARG	1	0.791	0.881	54.128	-0.105	-0.105	0.000	0.000	0.000	0.000
350	F	353	TYR	0	-0.055	-0.050	53.652	0.005	0.005	0.000	0.000	0.000	0.000
351	F	354	ALA	0	0.012	0.005	55.989	-0.004	-0.004	0.000	0.000	0.000	0.000
352	F	355	PRO	0	-0.017	0.004	56.650	0.001	0.001	0.000	0.000	0.000	0.000
353	F	356	SER	0	0.023	0.001	55.972	0.002	0.002	0.000	0.000	0.000	0.000
354	F	357	TYR	0	-0.038	-0.022	58.517	0.000	0.000	0.000	0.000	0.000	0.000
355	F	358	VAL	0	0.023	0.032	59.112	-0.002	-0.002	0.000	0.000	0.000	0.000
356	F	359	SER	0	0.003	0.003	61.964	0.000	0.000	0.000	0.000	0.000	0.000
357	F	360	PRO	0	0.043	0.008	65.500	0.000	0.000	0.000	0.000	0.000	0.000
358	F	361	ALA	0	-0.029	-0.009	67.630	0.000	0.000	0.000	0.000	0.000	0.000
359	F	362	TYR	0	0.037	0.007	63.140	-0.001	-0.001	0.000	0.000	0.000	0.000
360	F	363	HIS	0	-0.029	-0.008	63.990	0.003	0.003	0.000	0.000	0.000	0.000
361	F	364	LEU	0	0.018	0.004	65.409	-0.001	-0.001	0.000	0.000	0.000	0.000
362	F	365	LEU	0	-0.035	-0.005	64.767	-0.002	-0.002	0.000	0.000	0.000	0.000
363	F	366	GLU	-1	-0.827	-0.882	62.088	0.048	0.048	0.000	0.000	0.000	0.000
364	F	367	GLY	0	0.042	0.030	59.200	0.003	0.003	0.000	0.000	0.000	0.000
365	F	368	PHE	0	0.023	-0.012	58.022	-0.003	-0.003	0.000	0.000	0.000	0.000
366	F	369	PRO	0	0.013	0.018	52.993	0.001	0.001	0.000	0.000	0.000	0.000
367	F	370	PHE	0	-0.008	-0.002	54.444	0.003	0.003	0.000	0.000	0.000	0.000
368	F	371	ILE	0	-0.023	-0.009	53.751	0.000	0.000	0.000	0.000	0.000	0.000
369	F	372	GLN	0	-0.009	-0.020	56.748	-0.001	-0.001	0.000	0.000	0.000	0.000
370	F	373	GLU	-1	-0.739	-0.853	60.012	0.067	0.067	0.000	0.000	0.000	0.000
371	F	374	PRO	0	-0.003	0.022	59.350	0.003	0.003	0.000	0.000	0.000	0.000
372	F	375	PRO	0	0.004	0.006	55.208	-0.001	-0.001	0.000	0.000	0.000	0.000
373	F	376	SER	0	-0.025	-0.023	57.839	0.000	0.000	0.000	0.000	0.000	0.000
374	F	377	GLY	0	0.054	0.026	56.872	0.001	0.001	0.000	0.000	0.000	0.000
375	F	378	ASP	-1	-0.765	-0.878	53.241	0.124	0.124	0.000	0.000	0.000	0.000
376	F	379	LEU	0	-0.020	-0.011	51.814	-0.002	-0.002	0.000	0.000	0.000	0.000
377	F	380	GLN	0	-0.012	-0.034	48.347	0.013	0.013	0.000	0.000	0.000	0.000
378	F	381	GLU	-1	-0.771	-0.857	50.350	0.120	0.120	0.000	0.000	0.000	0.000
379	F	382	ARG	1	0.719	0.862	52.650	-0.110	-0.110	0.000	0.000	0.000	0.000
380	F	383	VAL	0	-0.010	-0.009	47.786	-0.002	-0.002	0.000	0.000	0.000	0.000
381	F	384	LEU	0	-0.012	-0.014	44.973	0.003	0.003	0.000	0.000	0.000	0.000
382	F	385	ILE	0	-0.013	0.000	45.509	-0.006	-0.006	0.000	0.000	0.000	0.000
383	F	386	ARG	1	0.784	0.862	48.577	-0.084	-0.084	0.000	0.000	0.000	0.000
384	F	387	HIS	0	-0.010	-0.017	47.730	-0.005	-0.005	0.000	0.000	0.000	0.000
385	F	388	HIS	0	0.039	0.026	49.748	-0.008	-0.008	0.000	0.000	0.000	0.000
386	F	389	ASP	-1	-0.805	-0.884	52.917	0.084	0.084	0.000	0.000	0.000	0.000
387	F	390	TYR	0	-0.005	-0.010	50.814	-0.002	-0.002	0.000	0.000	0.000	0.000
388	F	391	ASP	-1	-0.803	-0.900	52.138	0.074	0.074	0.000	0.000	0.000	0.000
389	F	392	GLN	0	-0.083	-0.030	54.295	-0.003	-0.003	0.000	0.000	0.000	0.000
390	F	393	CYS	0	-0.049	-0.011	53.569	-0.003	-0.003	0.000	0.000	0.000	0.000
391	F	394	PHE	0	0.000	0.004	49.794	-0.002	-0.002	0.000	0.000	0.000	0.000
392	F	395	GLN	0	-0.021	-0.024	54.847	-0.003	-0.003	0.000	0.000	0.000	0.000
393	F	396	SER	0	-0.049	-0.040	53.010	0.000	0.000	0.000	0.000	0.000	0.000
394	F	397	VAL	0	0.058	0.033	49.806	0.001	0.001	0.000	0.000	0.000	0.000
395	F	398	GLN	0	-0.010	0.009	49.563	0.003	0.003	0.000	0.000	0.000	0.000
396	F	399	LEU	0	-0.047	-0.014	44.470	0.001	0.001	0.000	0.000	0.000	0.000
397	F	400	LEU	0	0.019	0.023	43.152	0.003	0.003	0.000	0.000	0.000	0.000
398	F	401	GLN	0	0.015	-0.015	46.915	-0.001	-0.001	0.000	0.000	0.000	0.000
399	F	402	TRP	0	-0.049	-0.018	37.930	-0.004	-0.004	0.000	0.000	0.000	0.000
400	F	403	ASN	0	-0.018	-0.013	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
401	F	404	SER	0	-0.016	-0.019	37.848	0.005	0.005	0.000	0.000	0.000	0.000
402	F	405	GLN	0	-0.026	-0.018	37.452	-0.001	-0.001	0.000	0.000	0.000	0.000
403	F	406	VAL	0	-0.014	-0.001	32.131	-0.006	-0.006	0.000	0.000	0.000	0.000
404	F	407	LYS	1	0.937	0.969	31.085	-0.021	-0.021	0.000	0.000	0.000	0.000
405	F	408	PHE	0	0.044	0.024	26.715	0.003	0.003	0.000	0.000	0.000	0.000
406	F	409	ASN	0	0.003	0.006	25.249	-0.019	-0.019	0.000	0.000	0.000	0.000
407	F	410	VAL	0	-0.011	-0.016	20.287	0.028	0.028	0.000	0.000	0.000	0.000
408	F	411	THR	0	0.030	0.028	17.832	-0.047	-0.047	0.000	0.000	0.000	0.000
409	F	412	VAL	0	-0.003	-0.018	14.113	0.068	0.068	0.000	0.000	0.000	0.000
410	F	413	TYR	0	-0.046	-0.024	11.159	-0.098	-0.098	0.000	0.000	0.000	0.000
411	F	414	ARG	1	0.872	0.938	9.947	-0.471	-0.471	0.000	0.000	0.000	0.000
412	F	415	ASN	0	-0.004	-0.021	3.775	-1.601	-1.328	0.000	-0.059	-0.214	0.000
413	F	416	LEU	0	-0.023	-0.004	7.793	0.463	0.463	0.000	0.000	0.000	0.000
414	F	417	PRO	0	0.029	0.024	9.116	-0.379	-0.379	0.000	0.000	0.000	0.000
415	F	418	THR	0	-0.003	-0.005	10.077	0.038	0.038	0.000	0.000	0.000	0.000
416	F	419	THR	0	0.027	0.021	12.540	0.044	0.044	0.000	0.000	0.000	0.000
417	F	420	ARG	1	0.876	0.922	13.444	1.105	1.105	0.000	0.000	0.000	0.000
418	F	421	ASP	-1	-0.906	-0.935	14.419	-0.363	-0.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:4:GLN)