FMO DATABASE

FMODB ID: GY6K1

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	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	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7054284.341041
FMO2-HF: Nuclear repulsion	6887725.740433
FMO2-HF: Total energy	-166558.600608
FMO2-MP2: Total energy	-167045.841255

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.
-37.13	-50.719	8.183	21.446	-16.042	-0.091

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 : -0.132 / q_NPA : -0.204

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	-0.011	-0.344	2.646	-4.292	-18.005	-4.459	27.017	-8.845	-0.037
4	F	7	ALA	0	-0.041	-0.186	3.268	-1.234	1.004	0.006	-0.621	-1.623	0.000
5	F	8	GLU	-1	-0.940	-0.953	1.842	-30.564	-33.014	12.638	-4.923	-5.265	-0.054
6	F	9	ARG	1	0.829	0.919	4.506	-1.063	-0.854	-0.001	-0.023	-0.186	0.000
7	F	10	MET	0	0.041	0.018	6.925	-0.614	-0.614	0.000	0.000	0.000	0.000
8	F	11	PRO	0	0.003	-0.006	9.930	0.313	0.313	0.000	0.000	0.000	0.000
9	F	12	HIS	0	-0.046	-0.028	10.797	-0.049	-0.049	0.000	0.000	0.000	0.000
10	F	13	ASP	-1	-0.823	-0.912	15.581	0.000	0.000	0.000	0.000	0.000	0.000
11	F	14	LEU	0	-0.034	-0.008	17.864	0.016	0.016	0.000	0.000	0.000	0.000
12	F	15	SER	0	-0.006	-0.013	21.180	0.024	0.024	0.000	0.000	0.000	0.000
13	F	16	HIS	0	-0.028	-0.003	24.276	-0.006	-0.006	0.000	0.000	0.000	0.000
14	F	17	LEU	0	-0.056	-0.036	27.595	0.010	0.010	0.000	0.000	0.000	0.000
15	F	18	GLY	0	0.068	0.026	31.306	0.005	0.005	0.000	0.000	0.000	0.000
16	F	19	PHE	0	-0.100	-0.045	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
17	F	20	LEU	0	0.052	0.025	34.492	0.003	0.003	0.000	0.000	0.000	0.000
18	F	21	ALA	0	-0.021	-0.027	37.652	-0.009	-0.009	0.000	0.000	0.000	0.000
19	F	22	GLY	0	-0.023	-0.003	40.262	0.008	0.008	0.000	0.000	0.000	0.000
20	F	23	GLN	0	0.067	0.009	41.978	-0.008	-0.008	0.000	0.000	0.000	0.000
21	F	24	ILE	0	-0.022	0.003	43.582	0.008	0.008	0.000	0.000	0.000	0.000
22	F	25	GLY	0	0.047	0.025	44.570	-0.001	-0.001	0.000	0.000	0.000	0.000
23	F	26	ARG	1	0.688	0.798	42.515	-0.111	-0.111	0.000	0.000	0.000	0.000
24	F	27	LEU	0	-0.014	0.015	35.535	-0.003	-0.003	0.000	0.000	0.000	0.000
25	F	28	ILE	0	0.049	0.055	36.563	0.005	0.005	0.000	0.000	0.000	0.000
26	F	29	THR	0	-0.030	-0.047	31.693	0.004	0.004	0.000	0.000	0.000	0.000
27	F	30	ILE	0	-0.036	-0.018	31.158	-0.012	-0.012	0.000	0.000	0.000	0.000
28	F	31	SER	0	0.006	-0.009	27.436	-0.003	-0.003	0.000	0.000	0.000	0.000
29	F	32	THR	0	0.000	0.005	26.169	0.018	0.018	0.000	0.000	0.000	0.000
30	F	33	THR	0	0.003	0.013	21.198	-0.025	-0.025	0.000	0.000	0.000	0.000
31	F	34	PRO	0	-0.016	-0.025	20.174	0.040	0.040	0.000	0.000	0.000	0.000
32	F	35	VAL	0	-0.071	-0.027	15.673	-0.017	-0.017	0.000	0.000	0.000	0.000
33	F	36	ILE	0	0.019	0.006	11.816	-0.035	-0.035	0.000	0.000	0.000	0.000
34	F	37	ALA	0	-0.046	-0.022	12.128	-0.030	-0.030	0.000	0.000	0.000	0.000
35	F	38	GLY	0	0.023	0.013	9.832	0.304	0.304	0.000	0.000	0.000	0.000
36	F	39	ASP	-1	-0.694	-0.843	9.740	1.234	1.234	0.000	0.000	0.000	0.000
37	F	40	SER	0	-0.070	-0.028	12.365	-0.178	-0.178	0.000	0.000	0.000	0.000
38	F	41	PHE	0	-0.032	-0.047	14.521	-0.105	-0.105	0.000	0.000	0.000	0.000
39	F	42	GLU	-1	-0.713	-0.814	17.355	0.076	0.076	0.000	0.000	0.000	0.000
40	F	43	MET	0	-0.006	0.005	19.942	-0.030	-0.030	0.000	0.000	0.000	0.000
41	F	44	ASP	-1	-0.820	-0.906	23.541	0.053	0.053	0.000	0.000	0.000	0.000
42	F	45	ALA	0	-0.009	0.009	26.720	-0.019	-0.019	0.000	0.000	0.000	0.000
43	F	46	VAL	0	0.034	0.013	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
44	F	47	GLY	0	0.000	-0.002	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
45	F	48	ALA	0	-0.052	-0.016	36.061	-0.002	-0.002	0.000	0.000	0.000	0.000
46	F	49	LEU	0	0.009	0.012	39.686	0.004	0.004	0.000	0.000	0.000	0.000
47	F	50	ARG	1	0.889	0.948	41.453	-0.039	-0.039	0.000	0.000	0.000	0.000
48	F	51	LEU	0	0.040	0.027	44.956	0.006	0.006	0.000	0.000	0.000	0.000
49	F	52	SER	0	-0.022	-0.010	47.765	-0.005	-0.005	0.000	0.000	0.000	0.000
50	F	53	PRO	0	-0.015	-0.022	50.000	0.000	0.000	0.000	0.000	0.000	0.000
51	F	54	LEU	0	0.058	0.033	51.803	0.001	0.001	0.000	0.000	0.000	0.000
52	F	55	ARG	1	0.735	0.840	55.051	-0.047	-0.047	0.000	0.000	0.000	0.000
53	F	56	ARG	1	0.869	0.943	58.567	-0.043	-0.043	0.000	0.000	0.000	0.000
54	F	57	GLY	0	0.068	0.027	57.789	0.001	0.001	0.000	0.000	0.000	0.000
55	F	58	LEU	0	-0.038	-0.013	51.458	0.003	0.003	0.000	0.000	0.000	0.000
56	F	59	ALA	0	-0.051	-0.020	55.266	-0.001	-0.001	0.000	0.000	0.000	0.000
57	F	60	ILE	0	-0.006	-0.013	52.710	0.001	0.001	0.000	0.000	0.000	0.000
58	F	61	ASP	-1	-0.823	-0.864	48.325	0.055	0.055	0.000	0.000	0.000	0.000
59	F	62	SER	0	-0.006	-0.016	46.193	0.004	0.004	0.000	0.000	0.000	0.000
60	F	63	THR	0	-0.042	-0.020	42.887	-0.001	-0.001	0.000	0.000	0.000	0.000
61	F	64	VAL	0	-0.026	-0.024	38.738	0.002	0.002	0.000	0.000	0.000	0.000
62	F	65	ASP	-1	-0.797	-0.860	37.122	0.147	0.147	0.000	0.000	0.000	0.000
63	F	66	ILE	0	0.007	0.003	32.213	0.000	0.000	0.000	0.000	0.000	0.000
64	F	67	PHE	0	-0.013	-0.030	31.713	0.004	0.004	0.000	0.000	0.000	0.000
65	F	68	THR	0	0.074	0.000	26.006	-0.005	-0.005	0.000	0.000	0.000	0.000
66	F	69	PHE	0	-0.095	-0.022	26.863	0.002	0.002	0.000	0.000	0.000	0.000
67	F	70	TYR	0	-0.012	-0.025	18.192	0.010	0.010	0.000	0.000	0.000	0.000
68	F	71	VAL	0	-0.015	-0.016	23.856	-0.001	-0.001	0.000	0.000	0.000	0.000
69	F	72	PRO	0	0.026	0.019	20.356	-0.002	-0.002	0.000	0.000	0.000	0.000
70	F	73	HIS	0	0.076	0.027	20.017	-0.060	-0.060	0.000	0.000	0.000	0.000
71	F	74	ARG	1	0.766	0.873	20.140	-0.790	-0.790	0.000	0.000	0.000	0.000
72	F	75	HIS	0	0.003	0.001	23.048	-0.019	-0.019	0.000	0.000	0.000	0.000
73	F	76	VAL	0	0.011	0.018	25.919	-0.040	-0.040	0.000	0.000	0.000	0.000
74	F	77	TYR	0	-0.020	-0.016	25.069	-0.047	-0.047	0.000	0.000	0.000	0.000
75	F	78	GLY	0	0.135	0.064	26.002	0.030	0.030	0.000	0.000	0.000	0.000
76	F	79	GLU	-1	-0.892	-0.975	24.530	0.484	0.484	0.000	0.000	0.000	0.000
77	F	80	GLN	0	-0.040	0.004	25.927	-0.007	-0.007	0.000	0.000	0.000	0.000
78	F	81	TRP	0	0.036	-0.001	18.214	-0.014	-0.014	0.000	0.000	0.000	0.000
79	F	82	ILE	0	-0.016	-0.004	20.612	0.046	0.046	0.000	0.000	0.000	0.000
80	F	83	LYS	1	0.858	0.932	21.197	-0.388	-0.388	0.000	0.000	0.000	0.000
81	F	84	PHE	0	0.053	0.024	20.103	0.020	0.020	0.000	0.000	0.000	0.000
82	F	85	MET	0	-0.016	-0.015	15.601	0.001	0.001	0.000	0.000	0.000	0.000
83	F	86	LYS	1	0.866	0.948	18.228	-0.592	-0.592	0.000	0.000	0.000	0.000
84	F	87	ASP	-1	-0.890	-0.956	19.492	0.453	0.453	0.000	0.000	0.000	0.000
85	F	88	GLY	0	0.002	0.014	19.283	-0.027	-0.027	0.000	0.000	0.000	0.000
86	F	89	VAL	0	-0.047	-0.043	19.314	-0.036	-0.036	0.000	0.000	0.000	0.000
87	F	90	ASN	0	-0.040	-0.013	21.561	-0.071	-0.071	0.000	0.000	0.000	0.000
88	F	91	ALA	0	0.001	0.024	23.591	-0.023	-0.023	0.000	0.000	0.000	0.000
89	F	92	THR	0	-0.009	-0.018	25.351	-0.019	-0.019	0.000	0.000	0.000	0.000
90	F	93	PRO	0	0.026	-0.001	26.392	0.022	0.022	0.000	0.000	0.000	0.000
91	F	94	LEU	0	-0.070	-0.020	23.329	0.000	0.000	0.000	0.000	0.000	0.000
92	F	95	PRO	0	-0.020	0.002	27.894	-0.015	-0.015	0.000	0.000	0.000	0.000
93	F	96	THR	0	-0.032	-0.019	30.240	0.006	0.006	0.000	0.000	0.000	0.000
94	F	97	VAL	0	-0.010	0.009	32.620	0.001	0.001	0.000	0.000	0.000	0.000
95	F	98	ASN	0	-0.051	-0.032	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
96	F	99	THR	0	0.040	0.011	37.314	0.009	0.009	0.000	0.000	0.000	0.000
97	F	100	THR	0	0.046	0.019	40.076	-0.004	-0.004	0.000	0.000	0.000	0.000
98	F	101	GLY	0	0.012	0.013	43.077	-0.001	-0.001	0.000	0.000	0.000	0.000
99	F	102	TYR	0	-0.041	-0.008	43.602	-0.007	-0.007	0.000	0.000	0.000	0.000
100	F	103	ILE	0	0.007	-0.009	40.946	0.006	0.006	0.000	0.000	0.000	0.000
101	F	104	ASP	-1	-0.859	-0.918	40.392	0.105	0.105	0.000	0.000	0.000	0.000
102	F	105	HIS	0	0.058	-0.022	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
103	F	106	ALA	0	0.004	0.030	35.755	0.007	0.007	0.000	0.000	0.000	0.000
104	F	107	ALA	0	0.026	0.018	36.216	0.010	0.010	0.000	0.000	0.000	0.000
105	F	108	PHE	0	-0.007	0.004	36.602	0.007	0.007	0.000	0.000	0.000	0.000
106	F	109	LEU	0	-0.066	-0.013	32.389	0.014	0.014	0.000	0.000	0.000	0.000
107	F	110	GLY	0	0.001	0.012	31.802	0.012	0.012	0.000	0.000	0.000	0.000
108	F	111	THR	0	-0.067	-0.039	30.554	0.001	0.001	0.000	0.000	0.000	0.000
109	F	112	ILE	0	-0.001	0.011	33.515	-0.003	-0.003	0.000	0.000	0.000	0.000
110	F	113	ASN	0	-0.004	-0.027	35.303	0.017	0.017	0.000	0.000	0.000	0.000
111	F	114	PRO	0	-0.002	0.011	33.459	-0.010	-0.010	0.000	0.000	0.000	0.000
112	F	115	ASP	-1	-0.837	-0.929	36.083	0.088	0.088	0.000	0.000	0.000	0.000
113	F	116	THR	0	-0.083	-0.038	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
114	F	117	ASN	0	-0.040	-0.001	38.518	0.004	0.004	0.000	0.000	0.000	0.000
115	F	118	LYS	1	0.947	0.963	34.135	-0.165	-0.165	0.000	0.000	0.000	0.000
116	F	119	ILE	0	0.061	0.036	31.549	-0.001	-0.001	0.000	0.000	0.000	0.000
117	F	120	PRO	0	-0.007	0.000	27.629	0.001	0.001	0.000	0.000	0.000	0.000
118	F	121	LYS	1	0.934	0.964	29.688	-0.326	-0.326	0.000	0.000	0.000	0.000
119	F	122	HIS	0	0.018	0.021	25.055	0.004	0.004	0.000	0.000	0.000	0.000
120	F	123	LEU	0	0.019	0.004	27.663	0.005	0.005	0.000	0.000	0.000	0.000
121	F	124	PHE	0	0.070	0.026	29.436	-0.009	-0.009	0.000	0.000	0.000	0.000
122	F	125	GLN	0	0.020	-0.022	30.838	0.016	0.016	0.000	0.000	0.000	0.000
123	F	126	GLY	0	0.015	0.020	29.332	0.008	0.008	0.000	0.000	0.000	0.000
124	F	127	TYR	0	0.022	-0.017	30.116	-0.002	-0.002	0.000	0.000	0.000	0.000
125	F	128	LEU	0	-0.018	0.013	33.017	-0.006	-0.006	0.000	0.000	0.000	0.000
126	F	129	ASN	0	0.006	-0.004	29.728	-0.019	-0.019	0.000	0.000	0.000	0.000
127	F	130	ILE	0	-0.039	-0.015	29.282	0.009	0.009	0.000	0.000	0.000	0.000
128	F	131	TYR	0	-0.062	-0.038	33.203	-0.004	-0.004	0.000	0.000	0.000	0.000
129	F	132	ASN	0	0.056	0.021	36.088	-0.018	-0.018	0.000	0.000	0.000	0.000
130	F	133	ASN	0	-0.013	-0.003	32.524	0.001	0.001	0.000	0.000	0.000	0.000
131	F	134	TYR	0	-0.098	-0.081	29.349	-0.004	-0.004	0.000	0.000	0.000	0.000
132	F	135	PHE	0	-0.065	-0.018	34.716	-0.012	-0.012	0.000	0.000	0.000	0.000
133	F	136	LYS	1	0.834	0.920	39.031	-0.207	-0.207	0.000	0.000	0.000	0.000
134	F	137	ALA	0	0.000	-0.017	41.265	0.006	0.006	0.000	0.000	0.000	0.000
135	F	138	PRO	0	0.023	-0.007	40.882	0.000	0.000	0.000	0.000	0.000	0.000
136	F	139	TRP	0	0.052	0.016	42.281	0.004	0.004	0.000	0.000	0.000	0.000
137	F	140	MET	0	-0.070	0.003	44.441	-0.003	-0.003	0.000	0.000	0.000	0.000
138	F	141	PRO	0	0.043	0.023	43.709	0.009	0.009	0.000	0.000	0.000	0.000
139	F	142	ASP	-1	-0.859	-0.928	37.946	0.233	0.233	0.000	0.000	0.000	0.000
140	F	143	ARG	1	0.769	0.866	40.205	-0.166	-0.166	0.000	0.000	0.000	0.000
141	F	144	THR	0	-0.051	-0.032	39.525	0.011	0.011	0.000	0.000	0.000	0.000
142	F	145	GLU	-1	-0.809	-0.887	39.520	0.160	0.160	0.000	0.000	0.000	0.000
143	F	146	ALA	0	-0.025	-0.018	38.571	0.014	0.014	0.000	0.000	0.000	0.000
144	F	147	ASN	0	-0.059	-0.050	37.544	0.019	0.019	0.000	0.000	0.000	0.000
145	F	148	PRO	0	0.023	0.008	37.307	-0.007	-0.007	0.000	0.000	0.000	0.000
146	F	149	ASN	0	-0.037	-0.023	40.155	-0.010	-0.010	0.000	0.000	0.000	0.000
147	F	150	GLU	-1	-0.820	-0.909	42.433	0.164	0.164	0.000	0.000	0.000	0.000
148	F	151	LEU	0	-0.047	0.011	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
149	F	152	ASN	0	-0.031	-0.021	44.466	-0.010	-0.010	0.000	0.000	0.000	0.000
150	F	153	GLN	0	0.062	0.015	45.730	0.000	0.000	0.000	0.000	0.000	0.000
151	F	154	ASP	-1	-0.800	-0.893	45.897	0.100	0.100	0.000	0.000	0.000	0.000
152	F	155	ASP	-1	-0.799	-0.903	43.550	0.134	0.134	0.000	0.000	0.000	0.000
153	F	156	ALA	0	0.006	0.036	41.250	0.008	0.008	0.000	0.000	0.000	0.000
154	F	157	ARG	0	-0.066	-0.041	40.882	0.001	0.001	0.000	0.000	0.000	0.000
155	F	158	TYR	0	0.017	0.015	41.886	-0.006	-0.006	0.000	0.000	0.000	0.000
156	F	159	GLY	0	0.012	0.010	39.898	0.006	0.006	0.000	0.000	0.000	0.000
157	F	160	PHE	0	0.023	-0.005	39.166	-0.007	-0.007	0.000	0.000	0.000	0.000
158	F	161	ARG	1	0.825	0.896	41.618	-0.109	-0.109	0.000	0.000	0.000	0.000
159	F	162	CYS	0	-0.007	0.031	40.755	0.008	0.008	0.000	0.000	0.000	0.000
160	F	163	CYS	0	-0.013	0.004	43.465	-0.004	-0.004	0.000	0.000	0.000	0.000
161	F	164	HIS	0	0.075	0.040	45.470	0.001	0.001	0.000	0.000	0.000	0.000
162	F	165	LEU	0	-0.023	0.001	45.267	0.007	0.007	0.000	0.000	0.000	0.000
163	F	166	LYS	1	0.958	0.976	41.534	-0.157	-0.157	0.000	0.000	0.000	0.000
164	F	167	ASN	0	0.050	0.010	48.166	-0.004	-0.004	0.000	0.000	0.000	0.000
165	F	168	ILE	0	0.009	0.024	51.826	0.002	0.002	0.000	0.000	0.000	0.000
166	F	169	TRP	0	-0.040	-0.015	54.387	0.004	0.004	0.000	0.000	0.000	0.000
167	F	170	THR	0	-0.058	-0.043	50.142	0.001	0.001	0.000	0.000	0.000	0.000
168	F	171	ALA	0	-0.045	-0.034	48.225	0.006	0.006	0.000	0.000	0.000	0.000
169	F	172	PRO	0	-0.032	0.003	49.803	-0.001	-0.001	0.000	0.000	0.000	0.000
170	F	173	LEU	0	-0.019	-0.003	50.119	0.005	0.005	0.000	0.000	0.000	0.000
171	F	174	PRO	0	0.047	0.023	47.322	-0.004	-0.004	0.000	0.000	0.000	0.000
172	F	175	PRO	0	0.024	0.030	49.944	-0.003	-0.003	0.000	0.000	0.000	0.000
173	F	176	GLU	-1	-0.821	-0.916	48.971	0.141	0.141	0.000	0.000	0.000	0.000
174	F	177	THR	0	-0.089	-0.055	50.545	-0.004	-0.004	0.000	0.000	0.000	0.000
175	F	178	GLU	-1	-0.791	-0.864	52.696	0.123	0.123	0.000	0.000	0.000	0.000
176	F	179	LEU	0	-0.019	-0.011	55.343	-0.001	-0.001	0.000	0.000	0.000	0.000
177	F	180	SER	0	-0.049	-0.037	58.217	-0.005	-0.005	0.000	0.000	0.000	0.000
178	F	181	ARG	1	0.804	0.884	51.173	-0.133	-0.133	0.000	0.000	0.000	0.000
179	F	182	GLN	0	-0.050	-0.017	58.692	-0.003	-0.003	0.000	0.000	0.000	0.000
180	F	183	MET	0	0.017	0.020	60.067	0.004	0.004	0.000	0.000	0.000	0.000
181	F	184	THR	0	-0.012	-0.035	61.357	-0.002	-0.002	0.000	0.000	0.000	0.000
182	F	185	THR	0	-0.050	-0.023	63.916	0.000	0.000	0.000	0.000	0.000	0.000
183	F	186	SER	0	0.090	0.076	66.762	0.000	0.000	0.000	0.000	0.000	0.000
184	F	187	THR	0	0.015	-0.012	69.773	-0.001	-0.001	0.000	0.000	0.000	0.000
185	F	188	THR	0	-0.070	-0.052	73.227	-0.001	-0.001	0.000	0.000	0.000	0.000
186	F	189	SER	0	0.000	0.019	70.683	-0.001	-0.001	0.000	0.000	0.000	0.000
187	F	190	ILE	0	0.013	0.007	65.369	0.001	0.001	0.000	0.000	0.000	0.000
188	F	191	ASP	-1	-0.848	-0.926	62.924	0.095	0.095	0.000	0.000	0.000	0.000
189	F	192	ILE	0	-0.004	-0.003	63.542	0.003	0.003	0.000	0.000	0.000	0.000
190	F	193	MET	0	0.009	-0.010	60.500	0.003	0.003	0.000	0.000	0.000	0.000
191	F	194	GLY	0	0.057	0.029	59.439	0.004	0.004	0.000	0.000	0.000	0.000
192	F	195	LEU	0	-0.030	-0.023	59.034	0.003	0.003	0.000	0.000	0.000	0.000
193	F	196	GLN	0	0.010	0.015	56.159	0.001	0.001	0.000	0.000	0.000	0.000
194	F	197	ALA	0	0.004	0.009	54.748	0.004	0.004	0.000	0.000	0.000	0.000
195	F	198	ALA	0	0.021	-0.002	54.257	0.005	0.005	0.000	0.000	0.000	0.000
196	F	199	TYR	0	-0.004	-0.006	55.195	0.001	0.001	0.000	0.000	0.000	0.000
197	F	200	ALA	0	-0.024	-0.002	51.028	0.004	0.004	0.000	0.000	0.000	0.000
198	F	201	ASN	0	-0.036	-0.027	50.333	0.005	0.005	0.000	0.000	0.000	0.000
199	F	202	LEU	0	-0.006	0.012	50.384	0.003	0.003	0.000	0.000	0.000	0.000
200	F	203	HIS	0	-0.017	-0.001	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
201	F	204	THR	0	-0.039	-0.027	45.762	0.006	0.006	0.000	0.000	0.000	0.000
202	F	205	ASP	-1	-0.831	-0.898	45.807	0.162	0.162	0.000	0.000	0.000	0.000
203	F	206	GLN	0	0.029	-0.011	46.364	0.000	0.000	0.000	0.000	0.000	0.000
204	F	207	GLU	-1	-0.885	-0.945	43.589	0.176	0.176	0.000	0.000	0.000	0.000
205	F	208	ARG	1	0.945	0.967	41.854	-0.184	-0.184	0.000	0.000	0.000	0.000
206	F	209	ASP	-1	-0.865	-0.918	42.074	0.178	0.178	0.000	0.000	0.000	0.000
207	F	210	TYR	0	-0.142	-0.067	43.470	-0.002	-0.002	0.000	0.000	0.000	0.000
208	F	211	PHE	0	-0.117	-0.078	40.631	0.004	0.004	0.000	0.000	0.000	0.000
209	F	212	MET	0	-0.047	0.011	37.594	0.012	0.012	0.000	0.000	0.000	0.000
210	F	213	GLN	0	-0.029	-0.022	37.142	-0.002	-0.002	0.000	0.000	0.000	0.000
211	F	214	ARG	1	0.786	0.897	27.805	-0.382	-0.382	0.000	0.000	0.000	0.000
212	F	215	TYR	0	0.057	0.014	30.114	-0.005	-0.005	0.000	0.000	0.000	0.000
213	F	216	ARG	1	0.757	0.841	24.349	-0.492	-0.492	0.000	0.000	0.000	0.000
214	F	217	ASP	-1	-0.761	-0.885	31.019	0.302	0.302	0.000	0.000	0.000	0.000
215	F	218	VAL	0	0.062	0.052	34.094	-0.007	-0.007	0.000	0.000	0.000	0.000
216	F	219	ILE	0	-0.005	0.019	30.691	-0.005	-0.005	0.000	0.000	0.000	0.000
217	F	220	SER	0	-0.057	-0.022	31.782	-0.005	-0.005	0.000	0.000	0.000	0.000
218	F	221	SER	0	-0.036	-0.033	33.022	-0.010	-0.010	0.000	0.000	0.000	0.000
219	F	222	PHE	0	-0.029	-0.022	35.257	-0.014	-0.014	0.000	0.000	0.000	0.000
220	F	223	GLY	0	-0.053	-0.012	33.511	-0.003	-0.003	0.000	0.000	0.000	0.000
221	F	224	GLY	0	0.002	0.003	30.523	0.007	0.007	0.000	0.000	0.000	0.000
222	F	225	LYS	1	0.922	0.943	25.679	-0.450	-0.450	0.000	0.000	0.000	0.000
223	F	226	THR	0	0.027	0.007	25.754	0.016	0.016	0.000	0.000	0.000	0.000
224	F	227	SER	0	-0.003	0.006	21.904	-0.003	-0.003	0.000	0.000	0.000	0.000
225	F	228	TYR	0	-0.024	-0.006	23.788	0.030	0.030	0.000	0.000	0.000	0.000
226	F	229	ASP	-1	-0.714	-0.885	21.916	0.638	0.638	0.000	0.000	0.000	0.000
227	F	230	ALA	0	0.004	0.032	25.379	-0.019	-0.019	0.000	0.000	0.000	0.000
228	F	231	ASP	-1	-0.743	-0.831	28.230	0.392	0.392	0.000	0.000	0.000	0.000
229	F	232	ASN	0	-0.038	-0.048	27.658	0.006	0.006	0.000	0.000	0.000	0.000
230	F	233	ARG	1	0.887	0.964	28.734	-0.308	-0.308	0.000	0.000	0.000	0.000
231	F	234	PRO	0	0.004	0.021	26.540	0.036	0.036	0.000	0.000	0.000	0.000
232	F	235	LEU	0	-0.007	-0.004	21.910	-0.021	-0.021	0.000	0.000	0.000	0.000
233	F	236	LEU	0	0.022	-0.004	26.096	-0.007	-0.007	0.000	0.000	0.000	0.000
234	F	237	VAL	0	-0.067	-0.038	23.108	-0.022	-0.022	0.000	0.000	0.000	0.000
235	F	238	MET	0	-0.016	0.008	25.775	-0.016	-0.016	0.000	0.000	0.000	0.000
236	F	239	ARG	1	0.841	0.939	28.259	-0.185	-0.185	0.000	0.000	0.000	0.000
237	F	240	SER	0	0.039	0.031	31.850	-0.004	-0.004	0.000	0.000	0.000	0.000
238	F	241	ASN	0	-0.032	-0.034	34.276	-0.001	-0.001	0.000	0.000	0.000	0.000
239	F	242	LEU	0	0.007	0.022	37.163	-0.007	-0.007	0.000	0.000	0.000	0.000
240	F	243	TRP	0	0.046	0.032	40.535	0.005	0.005	0.000	0.000	0.000	0.000
241	F	244	ALA	0	-0.059	-0.044	43.108	-0.005	-0.005	0.000	0.000	0.000	0.000
242	F	245	SER	0	0.017	-0.039	44.829	-0.002	-0.002	0.000	0.000	0.000	0.000
243	F	246	GLY	0	-0.023	-0.022	47.507	-0.002	-0.002	0.000	0.000	0.000	0.000
244	F	247	TYR	0	-0.053	-0.056	50.007	0.000	0.000	0.000	0.000	0.000	0.000
245	F	248	ASP	-1	-0.757	-0.891	52.676	0.033	0.033	0.000	0.000	0.000	0.000
246	F	249	VAL	0	-0.112	-0.040	54.867	0.001	0.001	0.000	0.000	0.000	0.000
247	F	250	ASP	-1	-0.832	-0.914	57.543	0.018	0.018	0.000	0.000	0.000	0.000
248	F	251	GLY	0	0.004	0.014	61.192	-0.002	-0.002	0.000	0.000	0.000	0.000
249	F	252	THR	0	0.001	-0.025	63.300	-0.001	-0.001	0.000	0.000	0.000	0.000
250	F	253	ASP	-1	-0.843	-0.875	65.866	0.013	0.013	0.000	0.000	0.000	0.000
251	F	254	GLN	0	-0.021	-0.025	68.451	0.001	0.001	0.000	0.000	0.000	0.000
252	F	255	THR	0	-0.101	-0.059	69.344	0.001	0.001	0.000	0.000	0.000	0.000
253	F	256	SER	0	0.016	-0.012	66.100	0.001	0.001	0.000	0.000	0.000	0.000
254	F	257	LEU	0	-0.031	0.000	66.916	0.000	0.000	0.000	0.000	0.000	0.000
255	F	258	GLY	0	-0.045	-0.022	65.851	0.001	0.001	0.000	0.000	0.000	0.000
256	F	259	GLN	0	-0.056	-0.024	63.197	0.001	0.001	0.000	0.000	0.000	0.000
257	F	260	PHE	0	0.018	0.007	59.765	-0.001	-0.001	0.000	0.000	0.000	0.000
258	F	261	SER	0	-0.072	-0.025	56.418	0.002	0.002	0.000	0.000	0.000	0.000
259	F	262	GLY	0	0.148	0.074	54.606	0.001	0.001	0.000	0.000	0.000	0.000
260	F	263	ARG	1	0.798	0.918	47.694	-0.018	-0.018	0.000	0.000	0.000	0.000
261	F	264	VAL	0	0.081	0.044	46.408	-0.001	-0.001	0.000	0.000	0.000	0.000
262	F	265	GLN	0	-0.051	-0.056	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
263	F	266	GLN	0	0.038	0.066	41.905	-0.003	-0.003	0.000	0.000	0.000	0.000
264	F	267	THR	0	0.035	0.019	38.801	0.001	0.001	0.000	0.000	0.000	0.000
265	F	268	TYR	0	-0.028	-0.027	34.123	0.004	0.004	0.000	0.000	0.000	0.000
266	F	269	LYS	1	0.857	0.911	29.995	-0.031	-0.031	0.000	0.000	0.000	0.000
267	F	270	HIS	0	-0.048	-0.037	29.506	0.015	0.015	0.000	0.000	0.000	0.000
268	F	271	SER	0	0.011	0.009	26.847	-0.005	-0.005	0.000	0.000	0.000	0.000
269	F	272	VAL	0	0.007	0.001	22.929	0.015	0.015	0.000	0.000	0.000	0.000
270	F	273	PRO	0	0.021	-0.002	22.255	-0.014	-0.014	0.000	0.000	0.000	0.000
271	F	274	ARG	1	0.789	0.875	15.449	-0.003	-0.003	0.000	0.000	0.000	0.000
272	F	275	PHE	0	0.046	0.040	18.455	0.033	0.033	0.000	0.000	0.000	0.000
273	F	276	PHE	0	-0.034	-0.019	9.988	0.035	0.035	0.000	0.000	0.000	0.000
274	F	277	VAL	0	0.008	0.002	14.393	-0.063	-0.063	0.000	0.000	0.000	0.000
275	F	278	PRO	0	-0.019	-0.009	13.903	0.172	0.172	0.000	0.000	0.000	0.000
276	F	279	GLU	-1	-0.819	-0.898	13.560	1.040	1.040	0.000	0.000	0.000	0.000
277	F	280	HIS	0	0.060	0.032	13.131	-0.162	-0.162	0.000	0.000	0.000	0.000
278	F	281	GLY	0	0.016	0.000	16.896	-0.039	-0.039	0.000	0.000	0.000	0.000
279	F	282	THR	0	-0.013	0.009	19.971	-0.009	-0.009	0.000	0.000	0.000	0.000
280	F	283	MET	0	-0.036	-0.007	20.501	0.028	0.028	0.000	0.000	0.000	0.000
281	F	284	PHE	0	-0.004	0.020	23.581	-0.030	-0.030	0.000	0.000	0.000	0.000
282	F	285	THR	0	0.065	0.025	27.188	0.006	0.006	0.000	0.000	0.000	0.000
283	F	286	LEU	0	-0.032	-0.026	29.175	0.006	0.006	0.000	0.000	0.000	0.000
284	F	287	ALA	0	0.008	0.009	32.982	-0.002	-0.002	0.000	0.000	0.000	0.000
285	F	288	LEU	0	-0.018	-0.009	36.058	0.001	0.001	0.000	0.000	0.000	0.000
286	F	289	VAL	0	0.016	0.018	39.518	-0.002	-0.002	0.000	0.000	0.000	0.000
287	F	290	ARG	1	0.886	0.925	40.840	-0.136	-0.136	0.000	0.000	0.000	0.000
288	F	291	PHE	0	0.065	0.033	45.714	-0.002	-0.002	0.000	0.000	0.000	0.000
289	F	292	PRO	0	-0.016	-0.006	49.041	0.005	0.005	0.000	0.000	0.000	0.000
290	F	293	PRO	0	0.009	0.008	50.223	-0.003	-0.003	0.000	0.000	0.000	0.000
291	F	294	THR	0	0.042	0.005	53.112	-0.002	-0.002	0.000	0.000	0.000	0.000
292	F	295	ALA	0	0.014	0.003	56.532	-0.001	-0.001	0.000	0.000	0.000	0.000
293	F	296	THR	0	-0.011	-0.002	59.596	-0.001	-0.001	0.000	0.000	0.000	0.000
294	F	297	LYS	1	0.740	0.835	62.341	-0.060	-0.060	0.000	0.000	0.000	0.000
295	F	298	GLU	-1	-0.773	-0.828	58.156	0.081	0.081	0.000	0.000	0.000	0.000
296	F	299	ILE	0	-0.058	-0.039	62.402	-0.003	-0.003	0.000	0.000	0.000	0.000
297	F	300	GLN	0	0.020	0.004	62.799	0.004	0.004	0.000	0.000	0.000	0.000
298	F	301	TYR	0	0.066	0.043	62.297	-0.002	-0.002	0.000	0.000	0.000	0.000
299	F	302	LEU	0	0.011	0.001	64.214	-0.002	-0.002	0.000	0.000	0.000	0.000
300	F	303	ASN	0	-0.045	-0.031	66.835	-0.001	-0.001	0.000	0.000	0.000	0.000
301	F	304	ALA	0	-0.020	-0.017	66.831	-0.002	-0.002	0.000	0.000	0.000	0.000
302	F	305	LYS	1	0.841	0.936	66.963	-0.065	-0.065	0.000	0.000	0.000	0.000
303	F	306	GLY	0	-0.004	0.001	68.755	0.000	0.000	0.000	0.000	0.000	0.000
304	F	307	ALA	0	-0.022	-0.021	72.188	0.000	0.000	0.000	0.000	0.000	0.000
305	F	308	LEU	0	-0.010	0.006	68.986	0.002	0.002	0.000	0.000	0.000	0.000
306	F	309	THR	0	-0.011	-0.014	70.610	-0.001	-0.001	0.000	0.000	0.000	0.000
307	F	310	TYR	0	-0.002	-0.025	68.870	0.000	0.000	0.000	0.000	0.000	0.000
308	F	311	THR	0	0.028	-0.001	65.942	0.000	0.000	0.000	0.000	0.000	0.000
309	F	312	ASP	-1	-0.748	-0.828	65.428	0.072	0.072	0.000	0.000	0.000	0.000
310	F	313	ILE	0	0.000	-0.008	65.762	0.001	0.001	0.000	0.000	0.000	0.000
311	F	314	ALA	0	-0.020	0.020	67.169	0.000	0.000	0.000	0.000	0.000	0.000
312	F	315	GLY	0	0.048	0.008	63.113	0.000	0.000	0.000	0.000	0.000	0.000
313	F	316	ASP	-1	-0.839	-0.924	62.899	0.073	0.073	0.000	0.000	0.000	0.000
314	F	317	PRO	0	0.005	0.006	60.006	0.002	0.002	0.000	0.000	0.000	0.000
315	F	318	VAL	0	0.038	0.027	60.503	0.004	0.004	0.000	0.000	0.000	0.000
316	F	319	LEU	0	-0.007	-0.001	61.870	0.003	0.003	0.000	0.000	0.000	0.000
317	F	320	TYR	0	-0.061	-0.038	59.291	0.002	0.002	0.000	0.000	0.000	0.000
318	F	321	GLY	0	-0.014	0.007	57.589	0.004	0.004	0.000	0.000	0.000	0.000
319	F	322	ASN	0	-0.124	-0.056	57.572	0.006	0.006	0.000	0.000	0.000	0.000
320	F	323	LEU	0	0.011	-0.003	59.109	-0.004	-0.004	0.000	0.000	0.000	0.000
321	F	324	PRO	0	-0.017	0.007	57.541	0.003	0.003	0.000	0.000	0.000	0.000
322	F	325	PRO	0	-0.025	-0.024	55.017	-0.003	-0.003	0.000	0.000	0.000	0.000
323	F	326	ARG	1	0.797	0.880	57.803	-0.082	-0.082	0.000	0.000	0.000	0.000
324	F	327	GLU	-1	-0.883	-0.941	59.511	0.093	0.093	0.000	0.000	0.000	0.000
325	F	328	ILE	0	-0.049	-0.012	60.047	-0.004	-0.004	0.000	0.000	0.000	0.000
326	F	329	SER	0	0.010	-0.031	61.504	0.002	0.002	0.000	0.000	0.000	0.000
327	F	330	MET	0	0.036	0.038	58.365	0.000	0.000	0.000	0.000	0.000	0.000
328	F	331	LYS	1	0.922	0.960	62.254	-0.063	-0.063	0.000	0.000	0.000	0.000
329	F	332	ASP	-1	-0.869	-0.900	63.873	0.071	0.071	0.000	0.000	0.000	0.000
330	F	333	VAL	0	-0.022	-0.029	59.630	0.000	0.000	0.000	0.000	0.000	0.000
331	F	334	PHE	0	0.044	0.028	58.126	-0.001	-0.001	0.000	0.000	0.000	0.000
332	F	335	ARG	1	0.957	0.985	64.205	-0.052	-0.052	0.000	0.000	0.000	0.000
333	F	336	SER	0	-0.029	-0.034	66.257	0.000	0.000	0.000	0.000	0.000	0.000
334	F	337	GLY	0	0.063	0.048	64.546	0.001	0.001	0.000	0.000	0.000	0.000
335	F	338	ASP	-1	-0.807	-0.882	63.659	0.073	0.073	0.000	0.000	0.000	0.000
336	F	339	SER	0	0.036	0.000	64.312	0.002	0.002	0.000	0.000	0.000	0.000
337	F	340	SER	0	-0.088	-0.057	65.229	0.002	0.002	0.000	0.000	0.000	0.000
338	F	341	LYS	1	0.826	0.908	60.315	-0.079	-0.079	0.000	0.000	0.000	0.000
339	F	342	LYS	1	0.903	0.936	60.783	-0.085	-0.085	0.000	0.000	0.000	0.000
340	F	343	PHE	0	-0.017	-0.022	55.764	0.003	0.003	0.000	0.000	0.000	0.000
341	F	344	LYS	1	0.870	0.935	55.075	-0.118	-0.118	0.000	0.000	0.000	0.000
342	F	345	ILE	0	0.002	-0.004	55.049	0.004	0.004	0.000	0.000	0.000	0.000
343	F	346	ALA	0	0.057	0.024	53.371	-0.002	-0.002	0.000	0.000	0.000	0.000
344	F	347	GLU	-1	-0.745	-0.863	55.505	0.081	0.081	0.000	0.000	0.000	0.000
345	F	348	GLY	0	0.069	0.015	57.866	0.002	0.002	0.000	0.000	0.000	0.000
346	F	349	GLN	0	-0.007	0.014	51.993	-0.002	-0.002	0.000	0.000	0.000	0.000
347	F	350	TRP	0	0.009	-0.003	57.019	-0.001	-0.001	0.000	0.000	0.000	0.000
348	F	351	TYR	0	-0.058	-0.033	59.539	-0.002	-0.002	0.000	0.000	0.000	0.000
349	F	352	ARG	1	0.808	0.902	53.462	-0.099	-0.099	0.000	0.000	0.000	0.000
350	F	353	TYR	0	-0.058	-0.057	53.837	0.004	0.004	0.000	0.000	0.000	0.000
351	F	354	ALA	0	0.011	0.006	55.973	-0.003	-0.003	0.000	0.000	0.000	0.000
352	F	355	PRO	0	-0.010	-0.004	56.975	0.001	0.001	0.000	0.000	0.000	0.000
353	F	356	SER	0	0.057	0.021	56.454	0.002	0.002	0.000	0.000	0.000	0.000
354	F	357	TYR	0	-0.093	-0.027	58.865	0.000	0.000	0.000	0.000	0.000	0.000
355	F	358	VAL	0	0.037	0.035	59.764	-0.001	-0.001	0.000	0.000	0.000	0.000
356	F	359	SER	0	0.001	-0.004	62.665	0.000	0.000	0.000	0.000	0.000	0.000
357	F	360	PRO	0	0.043	-0.009	65.948	0.000	0.000	0.000	0.000	0.000	0.000
358	F	361	ALA	0	-0.041	-0.003	68.115	-0.001	-0.001	0.000	0.000	0.000	0.000
359	F	362	TYR	0	0.012	0.001	63.437	-0.001	-0.001	0.000	0.000	0.000	0.000
360	F	363	HIS	0	0.005	-0.013	64.453	0.002	0.002	0.000	0.000	0.000	0.000
361	F	364	LEU	0	-0.006	0.018	65.290	-0.001	-0.001	0.000	0.000	0.000	0.000
362	F	365	LEU	0	-0.051	-0.012	64.797	-0.002	-0.002	0.000	0.000	0.000	0.000
363	F	366	GLU	-1	-0.840	-0.920	62.390	0.044	0.044	0.000	0.000	0.000	0.000
364	F	367	GLY	0	-0.004	0.009	59.169	0.002	0.002	0.000	0.000	0.000	0.000
365	F	368	PHE	0	0.070	-0.001	58.209	-0.003	-0.003	0.000	0.000	0.000	0.000
366	F	369	PRO	0	-0.011	0.026	53.417	0.001	0.001	0.000	0.000	0.000	0.000
367	F	370	PHE	0	-0.018	-0.016	54.699	0.002	0.002	0.000	0.000	0.000	0.000
368	F	371	ILE	0	0.005	-0.002	54.307	0.003	0.003	0.000	0.000	0.000	0.000
369	F	372	GLN	0	-0.019	-0.031	57.456	-0.001	-0.001	0.000	0.000	0.000	0.000
370	F	373	GLU	-1	-0.767	-0.849	61.163	0.060	0.060	0.000	0.000	0.000	0.000
371	F	374	PRO	0	-0.054	-0.003	59.832	0.003	0.003	0.000	0.000	0.000	0.000
372	F	375	PRO	0	0.040	0.012	55.776	-0.001	-0.001	0.000	0.000	0.000	0.000
373	F	376	SER	0	-0.043	-0.023	58.467	-0.001	-0.001	0.000	0.000	0.000	0.000
374	F	377	GLY	0	0.075	0.042	57.471	0.001	0.001	0.000	0.000	0.000	0.000
375	F	378	ASP	-1	-0.844	-0.934	53.580	0.110	0.110	0.000	0.000	0.000	0.000
376	F	379	LEU	0	0.066	0.010	51.777	0.000	0.000	0.000	0.000	0.000	0.000
377	F	380	GLN	0	-0.074	-0.019	48.447	0.011	0.011	0.000	0.000	0.000	0.000
378	F	381	GLU	-1	-0.741	-0.854	50.806	0.108	0.108	0.000	0.000	0.000	0.000
379	F	382	ARG	1	0.751	0.889	53.037	-0.101	-0.101	0.000	0.000	0.000	0.000
380	F	383	VAL	0	-0.008	-0.019	47.988	-0.002	-0.002	0.000	0.000	0.000	0.000
381	F	384	LEU	0	-0.031	-0.016	45.686	0.003	0.003	0.000	0.000	0.000	0.000
382	F	385	ILE	0	-0.022	-0.004	45.901	-0.006	-0.006	0.000	0.000	0.000	0.000
383	F	386	ARG	1	0.822	0.894	49.103	-0.077	-0.077	0.000	0.000	0.000	0.000
384	F	387	HIS	0	-0.041	-0.039	47.889	-0.004	-0.004	0.000	0.000	0.000	0.000
385	F	388	HIS	0	0.105	0.055	49.822	-0.006	-0.006	0.000	0.000	0.000	0.000
386	F	389	ASP	-1	-0.817	-0.865	53.258	0.077	0.077	0.000	0.000	0.000	0.000
387	F	390	TYR	0	-0.024	-0.032	50.799	0.000	0.000	0.000	0.000	0.000	0.000
388	F	391	ASP	-1	-0.822	-0.907	52.800	0.065	0.065	0.000	0.000	0.000	0.000
389	F	392	GLN	0	-0.077	-0.029	54.859	-0.002	-0.002	0.000	0.000	0.000	0.000
390	F	393	CYS	0	-0.084	-0.039	53.932	-0.003	-0.003	0.000	0.000	0.000	0.000
391	F	394	PHE	0	0.034	0.024	50.142	0.001	0.001	0.000	0.000	0.000	0.000
392	F	395	GLN	0	-0.007	-0.017	54.693	-0.003	-0.003	0.000	0.000	0.000	0.000
393	F	396	SER	0	-0.014	-0.013	53.042	-0.001	-0.001	0.000	0.000	0.000	0.000
394	F	397	VAL	0	0.016	0.022	50.387	0.000	0.000	0.000	0.000	0.000	0.000
395	F	398	GLN	0	0.016	0.012	50.019	0.002	0.002	0.000	0.000	0.000	0.000
396	F	399	LEU	0	-0.083	-0.030	44.427	0.002	0.002	0.000	0.000	0.000	0.000
397	F	400	LEU	0	0.020	0.010	43.602	0.003	0.003	0.000	0.000	0.000	0.000
398	F	401	GLN	0	0.034	0.008	46.976	-0.002	-0.002	0.000	0.000	0.000	0.000
399	F	402	TRP	0	-0.026	-0.001	37.965	-0.004	-0.004	0.000	0.000	0.000	0.000
400	F	403	ASN	0	-0.015	0.002	42.672	-0.002	-0.002	0.000	0.000	0.000	0.000
401	F	404	SER	0	0.052	-0.002	38.139	0.005	0.005	0.000	0.000	0.000	0.000
402	F	405	GLN	0	-0.035	-0.003	38.024	0.002	0.002	0.000	0.000	0.000	0.000
403	F	406	VAL	0	-0.011	-0.008	32.439	-0.003	-0.003	0.000	0.000	0.000	0.000
404	F	407	LYS	1	0.942	0.963	31.395	-0.009	-0.009	0.000	0.000	0.000	0.000
405	F	408	PHE	0	0.023	0.012	27.102	0.000	0.000	0.000	0.000	0.000	0.000
406	F	409	ASN	0	-0.013	-0.002	25.317	-0.014	-0.014	0.000	0.000	0.000	0.000
407	F	410	VAL	0	0.010	0.001	20.505	0.022	0.022	0.000	0.000	0.000	0.000
408	F	411	THR	0	0.045	0.048	17.850	-0.033	-0.033	0.000	0.000	0.000	0.000
409	F	412	VAL	0	-0.028	-0.029	14.377	0.067	0.067	0.000	0.000	0.000	0.000
410	F	413	TYR	0	-0.062	-0.041	11.534	-0.082	-0.082	0.000	0.000	0.000	0.000
411	F	414	ARG	1	0.889	0.963	9.985	-0.447	-0.447	0.000	0.000	0.000	0.000
412	F	415	ASN	0	0.025	-0.016	4.526	-1.287	-1.160	-0.001	-0.004	-0.123	0.000
413	F	416	LEU	0	-0.032	0.010	7.995	0.457	0.457	0.000	0.000	0.000	0.000
414	F	417	PRO	0	0.042	0.011	9.005	-0.236	-0.236	0.000	0.000	0.000	0.000
415	F	418	THR	0	-0.024	-0.017	9.976	-0.067	-0.067	0.000	0.000	0.000	0.000
416	F	419	THR	0	0.002	0.006	12.580	0.038	0.038	0.000	0.000	0.000	0.000
417	F	420	ARG	1	0.854	0.937	13.666	0.943	0.943	0.000	0.000	0.000	0.000
418	F	421	ASP	-1	-0.843	-0.924	14.180	-0.227	-0.227	0.000	0.000	0.000	0.000

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