FMO DATABASE

FMODB ID: K2G53

Calculation Name: 2UXT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UXT

Chain ID: A

ChEMBL ID:

UniProt ID: P26648

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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8038131.666598
FMO2-HF: Nuclear repulsion	7871875.169263
FMO2-HF: Total energy	-166256.497335
FMO2-MP2: Total energy	-166742.626697

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:30:GLN)

Summations of interaction energy for fragment #1(A:30: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.
-4.84	-0.136	0.257	-2.361	-2.597	0

Interaction energy analysis for fragmet #1(A:30:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.004

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].
3	A	32	GLN	0	0.000	-0.006	2.838	-3.588	0.730	0.259	-2.331	-2.245
4	A	33	PRO	0	0.053	0.021	5.366	-0.478	-0.396	-0.001	-0.001	-0.079
5	A	34	LEU	0	-0.005	0.005	8.088	-0.015	-0.015	0.000	0.000	0.000
6	A	35	PRO	0	-0.034	-0.010	11.348	0.132	0.132	0.000	0.000	0.000
7	A	36	VAL	0	0.043	0.020	13.808	-0.070	-0.070	0.000	0.000	0.000
8	A	37	PRO	0	-0.051	-0.009	16.997	0.045	0.045	0.000	0.000	0.000
9	A	38	PRO	0	0.018	0.022	20.086	-0.003	-0.003	0.000	0.000	0.000
10	A	39	LEU	0	0.013	0.010	22.556	-0.017	-0.017	0.000	0.000	0.000
11	A	40	LEU	0	-0.046	-0.024	25.457	0.013	0.013	0.000	0.000	0.000
12	A	41	GLU	-1	-0.762	-0.859	28.722	0.008	0.008	0.000	0.000	0.000
13	A	42	SER	0	0.036	0.023	31.920	0.006	0.006	0.000	0.000	0.000
14	A	43	ARG	1	0.970	0.984	34.677	-0.009	-0.009	0.000	0.000	0.000
15	A	44	ARG	1	0.925	0.956	36.043	-0.048	-0.048	0.000	0.000	0.000
16	A	45	GLY	0	0.056	0.032	39.984	0.001	0.001	0.000	0.000	0.000
17	A	46	GLN	0	-0.075	-0.036	38.370	0.000	0.000	0.000	0.000	0.000
18	A	47	PRO	0	0.003	-0.013	38.155	-0.002	-0.002	0.000	0.000	0.000
19	A	48	LEU	0	-0.006	0.013	32.661	0.006	0.006	0.000	0.000	0.000
20	A	49	PHE	0	0.009	-0.007	33.410	-0.004	-0.004	0.000	0.000	0.000
21	A	50	MET	0	-0.023	0.015	28.731	0.008	0.008	0.000	0.000	0.000
22	A	51	THR	0	0.027	0.004	30.621	-0.006	-0.006	0.000	0.000	0.000
23	A	52	VAL	0	0.032	0.019	29.616	0.004	0.004	0.000	0.000	0.000
24	A	53	GLN	0	-0.043	-0.029	27.164	0.003	0.003	0.000	0.000	0.000
25	A	54	ARG	1	0.986	0.986	26.581	-0.035	-0.035	0.000	0.000	0.000
26	A	55	ALA	0	-0.018	0.014	21.541	0.011	0.011	0.000	0.000	0.000
27	A	56	HIS	0	0.032	0.005	21.518	0.003	0.003	0.000	0.000	0.000
28	A	57	TRP	0	0.042	0.012	20.661	0.005	0.005	0.000	0.000	0.000
29	A	58	SER	0	-0.004	0.002	17.376	-0.015	-0.015	0.000	0.000	0.000
30	A	59	PHE	0	-0.041	-0.023	16.265	0.061	0.061	0.000	0.000	0.000
31	A	60	THR	0	-0.061	-0.042	17.232	-0.068	-0.068	0.000	0.000	0.000
32	A	61	PRO	0	-0.024	0.052	14.112	0.052	0.052	0.000	0.000	0.000
33	A	62	GLY	0	0.046	0.009	14.619	-0.043	-0.043	0.000	0.000	0.000
34	A	63	THR	0	-0.002	-0.045	15.498	0.094	0.094	0.000	0.000	0.000
35	A	64	ARG	1	0.900	0.952	17.942	-0.091	-0.091	0.000	0.000	0.000
36	A	65	ALA	0	0.045	0.050	21.016	0.008	0.008	0.000	0.000	0.000
37	A	66	SER	0	-0.049	-0.031	21.506	0.011	0.011	0.000	0.000	0.000
38	A	67	VAL	0	0.065	0.045	19.849	-0.018	-0.018	0.000	0.000	0.000
39	A	68	TRP	0	-0.054	-0.042	23.124	0.021	0.021	0.000	0.000	0.000
40	A	69	GLY	0	0.098	0.038	23.436	-0.013	-0.013	0.000	0.000	0.000
41	A	70	ILE	0	-0.071	-0.034	24.939	0.003	0.003	0.000	0.000	0.000
42	A	71	ASN	0	-0.039	-0.043	25.297	0.006	0.006	0.000	0.000	0.000
43	A	72	GLY	0	0.037	0.025	24.781	0.015	0.015	0.000	0.000	0.000
44	A	73	ARG	1	0.907	0.971	17.078	-0.070	-0.070	0.000	0.000	0.000
45	A	74	TYR	0	0.045	0.048	16.852	-0.009	-0.009	0.000	0.000	0.000
46	A	75	LEU	0	-0.005	-0.005	19.075	-0.004	-0.004	0.000	0.000	0.000
47	A	76	GLY	0	0.012	-0.003	22.474	0.025	0.025	0.000	0.000	0.000
48	A	77	PRO	0	-0.061	-0.021	22.999	-0.007	-0.007	0.000	0.000	0.000
49	A	78	THR	0	0.003	0.008	22.679	-0.019	-0.019	0.000	0.000	0.000
50	A	79	ILE	0	0.008	0.013	25.331	0.013	0.013	0.000	0.000	0.000
51	A	80	ARG	1	0.817	0.886	28.170	-0.014	-0.014	0.000	0.000	0.000
52	A	81	VAL	0	-0.052	-0.023	30.684	0.008	0.008	0.000	0.000	0.000
53	A	82	TRP	0	-0.027	-0.014	33.271	-0.006	-0.006	0.000	0.000	0.000
54	A	83	LYS	1	0.906	0.946	36.951	0.032	0.032	0.000	0.000	0.000
55	A	84	GLY	0	-0.046	-0.031	39.679	0.002	0.002	0.000	0.000	0.000
56	A	85	ASP	-1	-0.858	-0.913	37.888	0.001	0.001	0.000	0.000	0.000
57	A	86	ASP	-1	-0.845	-0.903	41.342	-0.009	-0.009	0.000	0.000	0.000
58	A	87	VAL	0	-0.015	-0.013	36.804	0.004	0.004	0.000	0.000	0.000
59	A	88	LYS	1	0.869	0.946	39.651	-0.012	-0.012	0.000	0.000	0.000
60	A	89	LEU	0	0.011	0.020	33.656	0.004	0.004	0.000	0.000	0.000
61	A	90	ILE	0	-0.008	-0.018	36.468	-0.001	-0.001	0.000	0.000	0.000
62	A	91	TYR	0	0.033	0.016	32.558	0.004	0.004	0.000	0.000	0.000
63	A	92	SER	0	0.036	0.006	34.712	0.003	0.003	0.000	0.000	0.000
64	A	93	ASN	0	0.009	0.006	34.153	0.003	0.003	0.000	0.000	0.000
65	A	94	ARG	1	0.887	0.944	32.539	-0.037	-0.037	0.000	0.000	0.000
66	A	95	LEU	0	0.010	0.019	29.555	0.006	0.006	0.000	0.000	0.000
67	A	96	THR	0	-0.029	-0.030	33.652	0.002	0.002	0.000	0.000	0.000
68	A	97	GLU	-1	-0.830	-0.901	34.271	-0.028	-0.028	0.000	0.000	0.000
69	A	98	ASN	0	0.031	-0.002	36.731	0.006	0.006	0.000	0.000	0.000
70	A	99	VAL	0	0.019	0.012	33.308	-0.004	-0.004	0.000	0.000	0.000
71	A	100	SER	0	0.001	0.011	36.401	0.005	0.005	0.000	0.000	0.000
72	A	101	MET	0	-0.044	-0.002	30.206	-0.004	-0.004	0.000	0.000	0.000
73	A	102	THR	0	0.011	0.013	34.062	0.003	0.003	0.000	0.000	0.000
74	A	103	VAL	0	0.048	0.011	32.642	-0.003	-0.003	0.000	0.000	0.000
75	A	104	ALA	0	-0.008	0.005	32.084	0.001	0.001	0.000	0.000	0.000
76	A	105	GLY	0	0.087	0.024	33.329	-0.003	-0.003	0.000	0.000	0.000
77	A	106	LEU	0	-0.016	0.001	35.737	0.002	0.002	0.000	0.000	0.000
78	A	107	GLN	0	-0.095	-0.056	37.321	0.003	0.003	0.000	0.000	0.000
79	A	108	VAL	0	-0.011	-0.004	40.542	0.004	0.004	0.000	0.000	0.000
80	A	109	PRO	0	0.049	0.007	43.069	-0.002	-0.002	0.000	0.000	0.000
81	A	110	GLY	0	0.079	0.055	44.535	0.000	0.000	0.000	0.000	0.000
82	A	111	PRO	0	-0.059	-0.044	44.546	0.000	0.000	0.000	0.000	0.000
83	A	112	LEU	0	-0.083	-0.051	42.590	0.003	0.003	0.000	0.000	0.000
84	A	113	MET	0	-0.018	0.041	38.533	0.002	0.002	0.000	0.000	0.000
85	A	114	GLY	0	0.016	0.002	38.594	0.000	0.000	0.000	0.000	0.000
86	A	115	GLY	0	0.040	0.005	39.791	-0.003	-0.003	0.000	0.000	0.000
87	A	116	PRO	0	0.054	0.015	40.837	0.004	0.004	0.000	0.000	0.000
88	A	117	ALA	0	-0.016	-0.001	43.042	0.003	0.003	0.000	0.000	0.000
89	A	118	ARG	1	0.815	0.909	42.013	0.013	0.013	0.000	0.000	0.000
90	A	119	MET	0	-0.015	0.010	39.686	0.000	0.000	0.000	0.000	0.000
91	A	120	MET	0	-0.033	-0.002	35.694	0.004	0.004	0.000	0.000	0.000
92	A	121	SER	0	0.054	0.030	39.343	-0.002	-0.002	0.000	0.000	0.000
93	A	122	PRO	0	-0.005	-0.018	38.221	0.002	0.002	0.000	0.000	0.000
94	A	123	ASN	0	-0.067	-0.042	38.090	0.005	0.005	0.000	0.000	0.000
95	A	124	ALA	0	0.002	0.037	39.584	0.002	0.002	0.000	0.000	0.000
96	A	125	ASP	-1	-0.931	-0.983	39.142	0.020	0.020	0.000	0.000	0.000
97	A	126	TRP	0	0.014	0.004	38.187	-0.002	-0.002	0.000	0.000	0.000
98	A	127	ALA	0	-0.023	-0.011	39.428	0.001	0.001	0.000	0.000	0.000
99	A	128	PRO	0	0.029	0.043	39.501	0.001	0.001	0.000	0.000	0.000
100	A	129	VAL	0	0.003	-0.017	41.024	0.002	0.002	0.000	0.000	0.000
101	A	130	LEU	0	-0.010	-0.014	37.576	-0.002	-0.002	0.000	0.000	0.000
102	A	131	PRO	0	0.021	0.019	41.203	0.001	0.001	0.000	0.000	0.000
103	A	132	ILE	0	0.006	0.015	37.528	-0.004	-0.004	0.000	0.000	0.000
104	A	133	ARG	1	0.834	0.873	40.657	0.014	0.014	0.000	0.000	0.000
105	A	134	GLN	0	-0.007	0.013	37.204	0.003	0.003	0.000	0.000	0.000
106	A	135	ASN	0	0.009	-0.005	38.746	0.006	0.006	0.000	0.000	0.000
107	A	136	ALA	0	0.009	0.014	33.800	-0.001	-0.001	0.000	0.000	0.000
108	A	137	ALA	0	0.003	0.000	32.557	-0.005	-0.005	0.000	0.000	0.000
109	A	138	THR	0	-0.004	-0.011	26.326	0.006	0.006	0.000	0.000	0.000
110	A	139	LEU	0	-0.029	0.002	29.525	-0.007	-0.007	0.000	0.000	0.000
111	A	140	TRP	0	0.028	0.000	27.345	-0.006	-0.006	0.000	0.000	0.000
112	A	141	TYR	0	-0.014	-0.010	26.400	0.005	0.005	0.000	0.000	0.000
113	A	142	HIS	1	0.860	0.907	28.665	0.065	0.065	0.000	0.000	0.000
114	A	143	ALA	0	0.063	0.024	30.322	0.006	0.006	0.000	0.000	0.000
115	A	144	ASN	0	0.002	0.006	32.411	-0.005	-0.005	0.000	0.000	0.000
116	A	145	THR	0	0.013	-0.007	35.073	0.004	0.004	0.000	0.000	0.000
117	A	146	PRO	0	0.049	0.023	36.706	-0.004	-0.004	0.000	0.000	0.000
118	A	147	ASN	0	-0.027	-0.007	38.048	0.003	0.003	0.000	0.000	0.000
119	A	148	ARG	1	0.868	0.932	34.479	0.027	0.027	0.000	0.000	0.000
120	A	149	THR	0	-0.005	-0.001	32.126	0.000	0.000	0.000	0.000	0.000
121	A	150	ALA	0	0.004	-0.007	29.962	-0.006	-0.006	0.000	0.000	0.000
122	A	151	GLN	0	0.049	0.017	28.327	-0.016	-0.016	0.000	0.000	0.000
123	A	152	GLN	0	-0.017	-0.013	28.285	-0.001	-0.001	0.000	0.000	0.000
124	A	153	VAL	0	-0.011	0.000	26.234	0.003	0.003	0.000	0.000	0.000
125	A	154	TYR	0	-0.007	-0.015	21.572	-0.021	-0.021	0.000	0.000	0.000
126	A	155	ASN	0	0.002	-0.008	23.458	-0.022	-0.022	0.000	0.000	0.000
127	A	156	GLY	0	0.015	0.017	23.318	0.012	0.012	0.000	0.000	0.000
128	A	157	LEU	0	-0.063	-0.017	24.063	0.014	0.014	0.000	0.000	0.000
129	A	158	ALA	0	0.031	-0.013	25.004	-0.005	-0.005	0.000	0.000	0.000
130	A	159	GLY	0	0.020	0.013	24.178	0.005	0.005	0.000	0.000	0.000
131	A	160	MET	0	-0.021	0.017	23.552	-0.004	-0.004	0.000	0.000	0.000
132	A	161	TRP	0	0.013	-0.009	25.863	0.018	0.018	0.000	0.000	0.000
133	A	162	LEU	0	-0.015	-0.011	25.723	-0.008	-0.008	0.000	0.000	0.000
134	A	163	VAL	0	-0.008	0.008	30.007	0.009	0.009	0.000	0.000	0.000
135	A	164	GLU	-1	-0.804	-0.879	29.961	-0.048	-0.048	0.000	0.000	0.000
136	A	165	ASP	-1	-0.800	-0.927	34.205	-0.034	-0.034	0.000	0.000	0.000
137	A	166	GLU	-1	-0.919	-0.970	36.801	-0.018	-0.018	0.000	0.000	0.000
138	A	167	VAL	0	-0.011	0.006	37.253	0.000	0.000	0.000	0.000	0.000
139	A	168	SER	0	-0.011	-0.041	32.670	-0.001	-0.001	0.000	0.000	0.000
140	A	169	LYS	1	0.858	0.940	31.534	0.012	0.012	0.000	0.000	0.000
141	A	170	SER	0	-0.029	-0.027	34.957	0.001	0.001	0.000	0.000	0.000
142	A	171	LEU	0	-0.032	0.003	33.375	-0.001	-0.001	0.000	0.000	0.000
143	A	172	PRO	0	-0.039	0.006	32.773	0.002	0.002	0.000	0.000	0.000
144	A	173	ILE	0	-0.008	-0.007	28.692	-0.008	-0.008	0.000	0.000	0.000
145	A	174	PRO	0	0.050	0.033	24.259	0.009	0.009	0.000	0.000	0.000
146	A	175	ASN	0	-0.052	-0.044	26.332	0.004	0.004	0.000	0.000	0.000
147	A	176	HIS	0	0.001	0.015	23.916	0.007	0.007	0.000	0.000	0.000
148	A	177	TYR	0	0.031	-0.023	21.481	-0.015	-0.015	0.000	0.000	0.000
149	A	178	GLY	0	-0.019	-0.014	18.898	0.022	0.022	0.000	0.000	0.000
150	A	179	VAL	0	-0.088	-0.031	18.344	0.026	0.026	0.000	0.000	0.000
151	A	180	ASP	-1	-0.825	-0.920	18.886	-0.064	-0.064	0.000	0.000	0.000
152	A	181	ASP	-1	-0.789	-0.873	20.938	-0.096	-0.096	0.000	0.000	0.000
153	A	182	PHE	0	0.004	0.006	16.358	0.015	0.015	0.000	0.000	0.000
154	A	183	PRO	0	0.018	0.006	19.209	-0.022	-0.022	0.000	0.000	0.000
155	A	184	VAL	0	-0.022	-0.005	16.750	-0.020	-0.020	0.000	0.000	0.000
156	A	185	ILE	0	-0.006	-0.009	18.699	0.003	0.003	0.000	0.000	0.000
157	A	186	ILE	0	0.001	0.000	17.207	-0.034	-0.034	0.000	0.000	0.000
158	A	187	GLN	0	-0.016	-0.018	17.933	0.045	0.045	0.000	0.000	0.000
159	A	188	ASP	-1	-0.766	-0.826	17.493	-0.320	-0.320	0.000	0.000	0.000
160	A	189	LYS	1	0.808	0.890	17.579	0.245	0.245	0.000	0.000	0.000
161	A	190	ARG	1	0.902	0.954	18.158	0.197	0.197	0.000	0.000	0.000
162	A	191	LEU	0	-0.036	-0.002	13.286	0.021	0.021	0.000	0.000	0.000
163	A	192	ASP	-1	-0.704	-0.852	17.654	-0.093	-0.093	0.000	0.000	0.000
164	A	193	ASN	0	-0.052	-0.043	17.453	-0.045	-0.045	0.000	0.000	0.000
165	A	194	PHE	0	-0.091	-0.059	16.636	0.025	0.025	0.000	0.000	0.000
166	A	195	GLY	0	0.017	0.014	13.903	0.020	0.020	0.000	0.000	0.000
167	A	196	THR	0	-0.044	-0.024	14.767	-0.012	-0.012	0.000	0.000	0.000
168	A	197	PRO	0	-0.067	-0.026	16.817	-0.007	-0.007	0.000	0.000	0.000
169	A	198	GLU	-1	-0.871	-0.927	19.256	-0.084	-0.084	0.000	0.000	0.000
170	A	199	TYR	0	-0.057	-0.039	22.626	-0.016	-0.016	0.000	0.000	0.000
171	A	200	ASN	0	-0.065	-0.049	25.556	0.002	0.002	0.000	0.000	0.000
172	A	201	GLU	-1	-0.855	-0.909	28.163	-0.077	-0.077	0.000	0.000	0.000
173	A	202	PRO	0	-0.018	0.012	28.703	0.002	0.002	0.000	0.000	0.000
174	A	203	GLY	0	0.006	0.005	31.134	0.007	0.007	0.000	0.000	0.000
175	A	204	SER	0	-0.003	-0.009	33.334	0.005	0.005	0.000	0.000	0.000
176	A	205	GLY	0	0.083	0.051	32.547	-0.008	-0.008	0.000	0.000	0.000
177	A	206	GLY	0	0.032	-0.009	29.790	0.005	0.005	0.000	0.000	0.000
178	A	207	PHE	0	-0.028	-0.018	22.270	-0.006	-0.006	0.000	0.000	0.000
179	A	208	VAL	0	-0.025	0.005	22.619	-0.012	-0.012	0.000	0.000	0.000
180	A	209	GLY	0	0.015	0.005	20.097	0.011	0.011	0.000	0.000	0.000
181	A	210	ASP	-1	-0.834	-0.909	17.355	-0.344	-0.344	0.000	0.000	0.000
182	A	211	THR	0	-0.023	-0.014	12.460	-0.103	-0.103	0.000	0.000	0.000
183	A	212	LEU	0	-0.001	0.016	12.932	0.087	0.087	0.000	0.000	0.000
184	A	213	LEU	0	-0.035	-0.025	12.739	-0.120	-0.120	0.000	0.000	0.000
185	A	214	VAL	0	0.013	-0.002	13.711	0.077	0.077	0.000	0.000	0.000
186	A	215	ASN	0	-0.047	-0.040	14.126	-0.012	-0.012	0.000	0.000	0.000
187	A	216	GLY	0	0.015	0.002	15.660	0.061	0.061	0.000	0.000	0.000
188	A	217	VAL	0	0.003	-0.004	9.197	0.040	0.040	0.000	0.000	0.000
189	A	218	GLN	0	0.025	0.011	9.247	0.088	0.088	0.000	0.000	0.000
190	A	219	SER	0	-0.044	-0.023	7.605	-0.374	-0.374	0.000	0.000	0.000
191	A	220	PRO	0	-0.004	0.024	7.485	-0.630	-0.630	0.000	0.000	0.000
192	A	221	TYR	0	-0.015	-0.009	4.489	0.038	0.170	-0.001	-0.003	-0.128
193	A	222	VAL	0	0.007	-0.011	8.687	0.233	0.233	0.000	0.000	0.000
194	A	223	GLU	-1	-0.878	-0.939	7.951	0.062	0.062	0.000	0.000	0.000
195	A	224	VAL	0	0.024	0.016	11.862	0.056	0.056	0.000	0.000	0.000
196	A	225	SER	0	-0.016	-0.010	15.330	-0.009	-0.009	0.000	0.000	0.000
197	A	226	ARG	1	0.813	0.909	17.974	0.117	0.117	0.000	0.000	0.000
198	A	227	GLY	0	0.042	0.006	19.931	0.020	0.020	0.000	0.000	0.000
199	A	228	TRP	0	-0.030	-0.005	21.152	-0.026	-0.026	0.000	0.000	0.000
200	A	229	VAL	0	0.014	0.013	17.853	0.012	0.012	0.000	0.000	0.000
201	A	230	ARG	1	0.811	0.897	21.112	0.065	0.065	0.000	0.000	0.000
202	A	231	LEU	0	-0.016	-0.007	17.141	-0.003	-0.003	0.000	0.000	0.000
203	A	232	ARG	1	0.799	0.861	21.104	0.078	0.078	0.000	0.000	0.000
204	A	233	LEU	0	0.009	0.006	19.785	-0.010	-0.010	0.000	0.000	0.000
205	A	234	LEU	0	0.015	0.008	22.092	0.025	0.025	0.000	0.000	0.000
206	A	235	ASN	0	-0.028	-0.015	22.279	-0.026	-0.026	0.000	0.000	0.000
207	A	236	ALA	0	0.004	0.000	22.700	0.023	0.023	0.000	0.000	0.000
208	A	237	SER	0	0.015	-0.026	21.667	-0.004	-0.004	0.000	0.000	0.000
209	A	238	ASN	0	-0.088	-0.059	23.827	0.006	0.006	0.000	0.000	0.000
210	A	239	SER	0	-0.002	-0.019	25.675	0.013	0.013	0.000	0.000	0.000
211	A	240	ARG	1	0.837	0.916	20.391	0.298	0.298	0.000	0.000	0.000
212	A	241	ARG	1	0.942	0.987	24.598	0.163	0.163	0.000	0.000	0.000
213	A	242	TYR	0	-0.053	-0.040	18.814	-0.029	-0.029	0.000	0.000	0.000
214	A	243	GLN	0	0.004	-0.011	21.930	0.026	0.026	0.000	0.000	0.000
215	A	244	LEU	0	-0.004	-0.007	18.648	-0.027	-0.027	0.000	0.000	0.000
216	A	245	GLN	0	0.053	0.035	19.173	0.058	0.058	0.000	0.000	0.000
217	A	246	MET	0	0.015	0.015	16.883	-0.040	-0.040	0.000	0.000	0.000
218	A	247	ASN	0	0.012	0.003	12.602	0.065	0.065	0.000	0.000	0.000
219	A	248	ASP	-1	-0.733	-0.837	16.415	-0.266	-0.266	0.000	0.000	0.000
220	A	249	GLY	0	-0.065	-0.027	18.404	0.030	0.030	0.000	0.000	0.000
221	A	250	ARG	1	0.826	0.891	17.937	0.291	0.291	0.000	0.000	0.000
222	A	251	PRO	0	-0.047	-0.030	22.590	-0.009	-0.009	0.000	0.000	0.000
223	A	252	LEU	0	0.020	0.014	21.079	-0.008	-0.008	0.000	0.000	0.000
224	A	253	HIS	1	0.856	0.916	24.031	0.168	0.168	0.000	0.000	0.000
225	A	254	VAL	0	0.050	0.027	26.381	-0.002	-0.002	0.000	0.000	0.000
226	A	255	ILE	0	0.013	-0.008	27.762	0.010	0.010	0.000	0.000	0.000
227	A	256	SER	0	0.030	0.025	29.453	0.012	0.012	0.000	0.000	0.000
228	A	257	GLY	0	0.065	0.017	29.403	-0.012	-0.012	0.000	0.000	0.000
229	A	258	ASP	-1	-0.791	-0.884	31.380	-0.103	-0.103	0.000	0.000	0.000
230	A	259	GLN	0	-0.084	-0.077	32.458	0.009	0.009	0.000	0.000	0.000
231	A	260	GLY	0	0.004	0.008	33.908	0.007	0.007	0.000	0.000	0.000
232	A	261	PHE	0	-0.016	-0.001	31.163	-0.005	-0.005	0.000	0.000	0.000
233	A	262	LEU	0	-0.014	0.006	31.999	0.004	0.004	0.000	0.000	0.000
234	A	263	PRO	0	0.063	0.013	35.451	0.002	0.002	0.000	0.000	0.000
235	A	264	ALA	0	-0.017	-0.006	35.942	0.004	0.004	0.000	0.000	0.000
236	A	265	PRO	0	0.014	0.016	30.600	-0.004	-0.004	0.000	0.000	0.000
237	A	266	VAL	0	-0.006	0.014	31.042	0.003	0.003	0.000	0.000	0.000
238	A	267	SER	0	-0.051	-0.017	28.435	-0.011	-0.011	0.000	0.000	0.000
239	A	268	VAL	0	0.041	0.028	26.460	0.006	0.006	0.000	0.000	0.000
240	A	269	LYS	1	0.919	0.966	24.454	0.183	0.183	0.000	0.000	0.000
241	A	270	GLN	0	-0.017	-0.022	23.263	-0.006	-0.006	0.000	0.000	0.000
242	A	271	LEU	0	0.002	0.007	23.898	0.017	0.017	0.000	0.000	0.000
243	A	272	SER	0	0.037	0.043	24.329	-0.019	-0.019	0.000	0.000	0.000
244	A	273	LEU	0	-0.028	-0.015	22.601	0.008	0.008	0.000	0.000	0.000
245	A	274	ALA	0	0.007	0.015	25.007	-0.017	-0.017	0.000	0.000	0.000
246	A	275	PRO	0	0.059	0.030	26.543	0.001	0.001	0.000	0.000	0.000
247	A	276	GLY	0	-0.005	-0.009	27.240	0.013	0.013	0.000	0.000	0.000
248	A	277	GLU	-1	-0.821	-0.881	27.824	-0.127	-0.127	0.000	0.000	0.000
249	A	278	ARG	1	0.709	0.797	26.724	0.083	0.083	0.000	0.000	0.000
250	A	279	ARG	1	0.767	0.856	25.854	0.147	0.147	0.000	0.000	0.000
251	A	280	GLU	-1	-0.802	-0.864	25.021	-0.103	-0.103	0.000	0.000	0.000
252	A	281	ILE	0	-0.009	-0.010	20.219	0.005	0.005	0.000	0.000	0.000
253	A	282	LEU	0	-0.001	0.007	23.566	0.001	0.001	0.000	0.000	0.000
254	A	283	VAL	0	0.001	-0.026	18.277	-0.006	-0.006	0.000	0.000	0.000
255	A	284	ASP	-1	-0.779	-0.875	21.451	-0.134	-0.134	0.000	0.000	0.000
256	A	285	MET	0	-0.037	-0.013	15.069	-0.019	-0.019	0.000	0.000	0.000
257	A	286	SER	0	-0.028	-0.038	19.057	-0.005	-0.005	0.000	0.000	0.000
258	A	287	ASN	0	-0.058	-0.039	20.002	0.025	0.025	0.000	0.000	0.000
259	A	288	GLY	0	-0.049	-0.025	17.386	0.002	0.002	0.000	0.000	0.000
260	A	289	ASP	-1	-0.843	-0.891	15.467	-0.288	-0.288	0.000	0.000	0.000
261	A	290	GLU	-1	-0.917	-0.973	9.426	-0.681	-0.681	0.000	0.000	0.000
262	A	291	VAL	0	-0.043	-0.009	12.841	0.039	0.039	0.000	0.000	0.000
263	A	292	SER	0	0.008	-0.011	10.668	-0.118	-0.118	0.000	0.000	0.000
264	A	293	ILE	0	-0.014	0.011	13.000	0.072	0.072	0.000	0.000	0.000
265	A	294	THR	0	-0.041	-0.021	13.040	-0.082	-0.082	0.000	0.000	0.000
266	A	295	CYS	0	-0.022	0.011	15.453	0.059	0.059	0.000	0.000	0.000
267	A	312	SER	0	-0.037	-0.037	21.925	-0.011	-0.011	0.000	0.000	0.000
268	A	313	SER	0	0.064	-0.010	22.569	0.004	0.004	0.000	0.000	0.000
269	A	314	ILE	0	0.018	0.065	18.094	-0.013	-0.013	0.000	0.000	0.000
270	A	315	LEU	0	-0.041	-0.009	15.295	0.000	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.007	-0.004	11.437	-0.006	-0.006	0.000	0.000	0.000
272	A	317	SER	0	0.007	0.000	9.055	0.014	0.014	0.000	0.000	0.000
273	A	318	THR	0	0.020	-0.013	11.784	0.027	0.027	0.000	0.000	0.000
274	A	319	LEU	0	0.007	0.006	7.245	0.085	0.085	0.000	0.000	0.000
275	A	320	VAL	0	-0.009	0.001	11.348	-0.070	-0.070	0.000	0.000	0.000
276	A	321	LEU	0	0.001	-0.008	11.457	-0.038	-0.038	0.000	0.000	0.000
277	A	322	THR	0	-0.009	0.009	7.827	-0.031	-0.031	0.000	0.000	0.000
278	A	323	LEU	0	-0.011	-0.010	10.283	0.029	0.029	0.000	0.000	0.000
279	A	324	ARG	1	0.902	0.940	3.862	0.865	1.037	0.000	-0.026	-0.145
280	A	325	PRO	0	0.015	0.022	10.595	0.094	0.094	0.000	0.000	0.000
281	A	326	THR	0	0.001	-0.014	11.870	-0.024	-0.024	0.000	0.000	0.000
282	A	327	GLY	0	-0.020	-0.005	13.759	0.019	0.019	0.000	0.000	0.000
283	A	328	LEU	0	-0.001	-0.002	16.468	0.018	0.018	0.000	0.000	0.000
284	A	329	LEU	0	0.042	0.013	19.053	-0.022	-0.022	0.000	0.000	0.000
285	A	330	PRO	0	-0.039	0.002	22.390	0.016	0.016	0.000	0.000	0.000
286	A	331	LEU	0	-0.008	0.000	24.961	-0.003	-0.003	0.000	0.000	0.000
287	A	332	VAL	0	-0.002	-0.016	25.688	-0.003	-0.003	0.000	0.000	0.000
288	A	333	THR	0	-0.061	-0.039	28.461	0.004	0.004	0.000	0.000	0.000
289	A	334	ASP	-1	-0.769	-0.885	28.154	-0.072	-0.072	0.000	0.000	0.000
290	A	335	SER	0	-0.091	-0.020	29.786	0.005	0.005	0.000	0.000	0.000
291	A	336	LEU	0	-0.028	-0.029	27.020	-0.004	-0.004	0.000	0.000	0.000
292	A	337	PRO	0	0.049	0.024	30.786	0.003	0.003	0.000	0.000	0.000
293	A	338	MET	0	0.000	-0.002	33.972	-0.005	-0.005	0.000	0.000	0.000
294	A	339	ARG	1	0.864	0.911	36.666	0.061	0.061	0.000	0.000	0.000
295	A	340	LEU	0	-0.026	0.001	32.173	0.000	0.000	0.000	0.000	0.000
296	A	341	LEU	0	0.013	0.018	36.293	0.005	0.005	0.000	0.000	0.000
297	A	342	PRO	0	-0.006	0.002	39.178	0.000	0.000	0.000	0.000	0.000
298	A	343	THR	0	-0.038	-0.046	42.457	0.002	0.002	0.000	0.000	0.000
299	A	344	GLU	-1	-0.922	-0.939	41.979	-0.063	-0.063	0.000	0.000	0.000
300	A	345	ILE	0	-0.038	-0.033	42.752	0.002	0.002	0.000	0.000	0.000
301	A	346	MET	0	0.005	0.005	44.945	-0.001	-0.001	0.000	0.000	0.000
302	A	347	ALA	0	0.003	0.013	46.335	0.000	0.000	0.000	0.000	0.000
303	A	348	GLY	0	0.011	0.006	48.098	0.002	0.002	0.000	0.000	0.000
304	A	349	SER	0	-0.009	-0.023	51.033	-0.002	-0.002	0.000	0.000	0.000
305	A	350	PRO	0	-0.044	-0.012	50.988	0.001	0.001	0.000	0.000	0.000
306	A	351	ILE	0	0.000	0.000	52.934	0.001	0.001	0.000	0.000	0.000
307	A	352	ARG	1	0.908	0.960	53.756	0.032	0.032	0.000	0.000	0.000
308	A	353	SER	0	0.006	0.006	51.481	-0.001	-0.001	0.000	0.000	0.000
309	A	354	ARG	1	0.765	0.833	48.591	0.039	0.039	0.000	0.000	0.000
310	A	355	ASP	-1	-0.806	-0.870	48.015	-0.054	-0.054	0.000	0.000	0.000
311	A	356	ILE	0	-0.034	-0.007	43.184	0.002	0.002	0.000	0.000	0.000
312	A	357	SER	0	0.034	0.011	44.001	-0.002	-0.002	0.000	0.000	0.000
313	A	358	LEU	0	-0.033	-0.034	38.045	0.002	0.002	0.000	0.000	0.000
314	A	359	GLY	0	0.098	0.039	40.383	0.000	0.000	0.000	0.000	0.000
315	A	360	ASP	-1	-0.900	-0.949	37.651	-0.078	-0.078	0.000	0.000	0.000
316	A	361	ASP	-1	-0.928	-0.950	38.549	-0.062	-0.062	0.000	0.000	0.000
317	A	362	PRO	0	-0.082	-0.054	38.890	0.000	0.000	0.000	0.000	0.000
318	A	363	GLY	0	-0.007	-0.004	40.733	0.004	0.004	0.000	0.000	0.000
319	A	364	ILE	0	-0.060	-0.036	41.090	-0.004	-0.004	0.000	0.000	0.000
320	A	365	ASN	0	-0.050	-0.037	44.326	0.001	0.001	0.000	0.000	0.000
321	A	366	GLY	0	0.009	0.016	46.522	0.003	0.003	0.000	0.000	0.000
322	A	367	GLN	0	-0.046	-0.020	47.411	0.004	0.004	0.000	0.000	0.000
323	A	368	LEU	0	0.047	0.036	43.583	-0.002	-0.002	0.000	0.000	0.000
324	A	369	TRP	0	-0.050	-0.023	41.191	0.002	0.002	0.000	0.000	0.000
325	A	370	ASP	-1	-0.789	-0.895	45.403	-0.027	-0.027	0.000	0.000	0.000
326	A	371	VAL	0	-0.011	-0.001	46.198	0.000	0.000	0.000	0.000	0.000
327	A	372	ASN	0	-0.092	-0.045	48.599	0.003	0.003	0.000	0.000	0.000
328	A	373	ARG	1	0.795	0.875	47.653	0.039	0.039	0.000	0.000	0.000
329	A	374	ILE	0	-0.056	-0.017	50.163	-0.002	-0.002	0.000	0.000	0.000
330	A	375	ASP	-1	-0.792	-0.864	47.894	-0.040	-0.040	0.000	0.000	0.000
331	A	376	VAL	0	-0.011	-0.005	48.402	0.000	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.010	-0.002	50.879	0.001	0.001	0.000	0.000	0.000
333	A	378	ALA	0	-0.001	0.008	50.692	0.000	0.000	0.000	0.000	0.000
334	A	379	GLN	0	-0.022	-0.012	52.746	0.002	0.002	0.000	0.000	0.000
335	A	380	GLN	0	0.075	0.013	49.560	0.000	0.000	0.000	0.000	0.000
336	A	381	GLY	0	-0.044	-0.023	50.870	0.001	0.001	0.000	0.000	0.000
337	A	382	THR	0	-0.013	-0.007	52.214	0.000	0.000	0.000	0.000	0.000
338	A	383	TRP	0	0.057	0.029	46.113	-0.002	-0.002	0.000	0.000	0.000
339	A	384	GLU	-1	-0.819	-0.870	49.124	-0.036	-0.036	0.000	0.000	0.000
340	A	385	ARG	1	0.858	0.918	48.106	0.046	0.046	0.000	0.000	0.000
341	A	386	TRP	0	-0.008	-0.014	44.098	0.001	0.001	0.000	0.000	0.000
342	A	387	THR	0	-0.002	0.005	45.225	-0.003	-0.003	0.000	0.000	0.000
343	A	388	VAL	0	-0.006	0.002	40.241	0.002	0.002	0.000	0.000	0.000
344	A	389	ARG	1	0.826	0.870	41.850	0.055	0.055	0.000	0.000	0.000
345	A	390	ALA	0	0.005	0.010	38.023	0.002	0.002	0.000	0.000	0.000
346	A	391	ASP	-1	-0.901	-0.947	39.270	-0.073	-0.073	0.000	0.000	0.000
347	A	392	GLU	-1	-0.914	-0.934	33.804	-0.111	-0.111	0.000	0.000	0.000
348	A	393	PRO	0	-0.049	-0.025	32.455	0.000	0.000	0.000	0.000	0.000
349	A	394	GLN	0	-0.033	0.003	32.123	-0.004	-0.004	0.000	0.000	0.000
350	A	395	ALA	0	-0.003	-0.001	31.034	0.003	0.003	0.000	0.000	0.000
351	A	396	PHE	0	0.002	0.005	33.011	0.005	0.005	0.000	0.000	0.000
352	A	397	HIS	0	-0.036	-0.020	34.714	0.002	0.002	0.000	0.000	0.000
353	A	398	ILE	0	-0.026	-0.005	36.718	0.004	0.004	0.000	0.000	0.000
354	A	399	GLU	-1	-0.849	-0.922	38.642	-0.046	-0.046	0.000	0.000	0.000
355	A	400	GLY	0	0.008	-0.010	40.560	0.002	0.002	0.000	0.000	0.000
356	A	401	VAL	0	-0.067	-0.023	41.595	0.003	0.003	0.000	0.000	0.000
357	A	402	MET	0	-0.003	0.020	40.283	-0.003	-0.003	0.000	0.000	0.000
358	A	403	PHE	0	-0.007	-0.009	37.253	0.004	0.004	0.000	0.000	0.000
359	A	404	GLN	0	0.032	0.026	39.872	-0.002	-0.002	0.000	0.000	0.000
360	A	405	ILE	0	0.020	0.002	36.135	0.003	0.003	0.000	0.000	0.000
361	A	406	ARG	1	0.887	0.929	40.489	0.054	0.054	0.000	0.000	0.000
362	A	407	ASN	0	-0.050	-0.026	42.469	0.000	0.000	0.000	0.000	0.000
363	A	408	VAL	0	0.018	0.005	36.746	0.000	0.000	0.000	0.000	0.000
364	A	409	ASN	0	-0.018	-0.013	38.420	0.003	0.003	0.000	0.000	0.000
365	A	410	GLY	0	-0.030	-0.009	41.968	0.001	0.001	0.000	0.000	0.000
366	A	411	ALA	0	0.005	0.018	41.046	0.003	0.003	0.000	0.000	0.000
367	A	412	MET	0	0.008	-0.007	41.035	0.000	0.000	0.000	0.000	0.000
368	A	413	PRO	0	0.028	0.042	37.365	-0.004	-0.004	0.000	0.000	0.000
369	A	414	PHE	0	0.060	0.020	33.459	0.003	0.003	0.000	0.000	0.000
370	A	415	PRO	0	0.017	-0.011	34.049	0.003	0.003	0.000	0.000	0.000
371	A	416	GLU	-1	-0.836	-0.928	29.940	-0.128	-0.128	0.000	0.000	0.000
372	A	417	ASP	-1	-0.857	-0.920	32.524	-0.118	-0.118	0.000	0.000	0.000
373	A	418	ARG	1	0.809	0.906	34.705	0.089	0.089	0.000	0.000	0.000
374	A	419	GLY	0	0.017	0.021	36.253	0.005	0.005	0.000	0.000	0.000
375	A	420	TRP	0	-0.042	-0.020	37.421	0.001	0.001	0.000	0.000	0.000
376	A	421	LYS	1	0.776	0.858	32.083	0.104	0.104	0.000	0.000	0.000
377	A	422	ASP	-1	-0.720	-0.818	34.376	-0.074	-0.074	0.000	0.000	0.000
378	A	423	THR	0	-0.021	-0.018	31.572	0.002	0.002	0.000	0.000	0.000
379	A	424	VAL	0	-0.024	-0.016	34.115	-0.003	-0.003	0.000	0.000	0.000
380	A	425	TRP	0	0.010	0.006	29.933	-0.004	-0.004	0.000	0.000	0.000
381	A	426	VAL	0	-0.041	-0.029	33.240	0.004	0.004	0.000	0.000	0.000
382	A	427	ASP	-1	-0.841	-0.923	33.344	-0.118	-0.118	0.000	0.000	0.000
383	A	428	GLY	0	0.095	0.062	36.216	0.001	0.001	0.000	0.000	0.000
384	A	429	GLN	0	-0.027	-0.034	39.900	0.004	0.004	0.000	0.000	0.000
385	A	430	VAL	0	-0.009	0.002	37.881	-0.002	-0.002	0.000	0.000	0.000
386	A	431	GLU	-1	-0.826	-0.893	41.320	-0.050	-0.050	0.000	0.000	0.000
387	A	432	LEU	0	-0.016	-0.012	39.794	-0.002	-0.002	0.000	0.000	0.000
388	A	433	LEU	0	-0.019	-0.001	43.675	0.004	0.004	0.000	0.000	0.000
389	A	434	VAL	0	0.014	-0.006	43.703	-0.002	-0.002	0.000	0.000	0.000
390	A	435	TYR	0	0.018	0.016	44.949	0.004	0.004	0.000	0.000	0.000
391	A	436	PHE	0	0.037	0.000	45.539	-0.001	-0.001	0.000	0.000	0.000
392	A	437	GLY	0	0.048	0.023	46.279	0.003	0.003	0.000	0.000	0.000
393	A	438	GLN	0	0.011	0.009	43.791	0.005	0.005	0.000	0.000	0.000
394	A	439	PRO	0	-0.004	0.022	47.196	-0.001	-0.001	0.000	0.000	0.000
395	A	440	SER	0	0.007	-0.004	47.569	0.000	0.000	0.000	0.000	0.000
396	A	441	TRP	0	-0.013	-0.027	49.447	0.001	0.001	0.000	0.000	0.000
397	A	442	ALA	0	0.024	0.009	50.569	-0.001	-0.001	0.000	0.000	0.000
398	A	443	HIS	0	0.047	0.028	50.879	-0.002	-0.002	0.000	0.000	0.000
399	A	444	PHE	0	-0.082	-0.046	46.451	0.001	0.001	0.000	0.000	0.000
400	A	445	PRO	0	0.028	0.016	46.388	0.000	0.000	0.000	0.000	0.000
401	A	446	PHE	0	0.014	0.013	43.058	0.000	0.000	0.000	0.000	0.000
402	A	447	TYR	0	-0.002	0.002	40.692	0.002	0.002	0.000	0.000	0.000
403	A	448	PHE	0	0.012	0.002	40.458	-0.001	-0.001	0.000	0.000	0.000
404	A	449	ASN	0	-0.039	-0.037	35.418	0.006	0.006	0.000	0.000	0.000
405	A	450	SER	0	0.043	0.006	35.190	-0.006	-0.006	0.000	0.000	0.000
406	A	451	GLN	0	-0.046	-0.047	30.122	0.011	0.011	0.000	0.000	0.000
407	A	452	THR	0	-0.011	0.018	30.591	-0.011	-0.011	0.000	0.000	0.000
408	A	453	LEU	0	0.005	-0.005	28.311	0.010	0.010	0.000	0.000	0.000
409	A	454	GLU	-1	-0.687	-0.822	29.119	-0.114	-0.114	0.000	0.000	0.000
410	A	455	MET	0	0.009	0.010	33.042	0.006	0.006	0.000	0.000	0.000
411	A	456	ALA	0	-0.022	-0.002	35.016	0.007	0.007	0.000	0.000	0.000
412	A	457	ASP	-1	-0.790	-0.904	34.129	-0.058	-0.058	0.000	0.000	0.000
413	A	458	ARG	1	0.757	0.865	33.574	0.086	0.086	0.000	0.000	0.000
414	A	459	GLY	0	0.017	0.019	39.157	0.003	0.003	0.000	0.000	0.000
415	A	460	SER	0	0.035	0.027	38.187	0.003	0.003	0.000	0.000	0.000
416	A	461	ILE	0	-0.051	-0.044	38.496	-0.004	-0.004	0.000	0.000	0.000
417	A	462	GLY	0	0.042	0.035	41.613	0.003	0.003	0.000	0.000	0.000
418	A	463	GLN	0	-0.033	-0.044	44.179	0.000	0.000	0.000	0.000	0.000
419	A	464	LEU	0	-0.009	-0.011	45.094	0.001	0.001	0.000	0.000	0.000
420	A	465	LEU	0	-0.023	-0.001	47.822	0.002	0.002	0.000	0.000	0.000
421	A	466	VAL	0	0.009	0.007	48.176	-0.001	-0.001	0.000	0.000	0.000
422	A	467	ASN	0	0.009	0.003	51.343	0.003	0.003	0.000	0.000	0.000
423	A	468	PRO	0	-0.002	-0.002	53.393	-0.001	-0.001	0.000	0.000	0.000
424	A	469	VAL	0	-0.038	0.013	53.839	0.001	0.001	0.000	0.000	0.000
425	A	470	PRO	0	0.015	-0.010	53.960	-0.001	-0.001	0.000	0.000	0.000
426	A	471	ARG	1	0.941	0.964	56.130	0.018	0.018	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLN)