FMO DATABASE

FMODB ID: 4LJZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8043618.094803
FMO2-HF: Nuclear repulsion	7877360.625596
FMO2-HF: Total energy	-166257.469207
FMO2-MP2: Total energy	-166743.556405

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.
-3.154	0.013	0.095	-1.484	-1.778	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 : 0.000 / q_NPA : 0.000

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	0.038	0.008	3.090	-2.326	0.552	0.098	-1.478	-1.499
4	A	33	PRO	0	0.044	0.014	5.266	-0.424	-0.314	-0.001	-0.002	-0.106
5	A	34	LEU	0	0.011	0.005	8.003	-0.069	-0.069	0.000	0.000	0.000
6	A	35	PRO	0	-0.044	-0.017	11.380	0.146	0.146	0.000	0.000	0.000
7	A	36	VAL	0	0.063	0.034	13.806	-0.072	-0.072	0.000	0.000	0.000
8	A	37	PRO	0	-0.015	0.007	16.783	0.045	0.045	0.000	0.000	0.000
9	A	38	PRO	0	-0.010	0.011	19.948	0.006	0.006	0.000	0.000	0.000
10	A	39	LEU	0	0.015	0.010	22.414	-0.021	-0.021	0.000	0.000	0.000
11	A	40	LEU	0	-0.037	-0.017	25.329	0.013	0.013	0.000	0.000	0.000
12	A	41	GLU	-1	-0.731	-0.828	28.739	0.030	0.030	0.000	0.000	0.000
13	A	42	SER	0	-0.006	-0.010	31.979	0.007	0.007	0.000	0.000	0.000
14	A	43	ARG	1	0.971	0.999	34.204	-0.029	-0.029	0.000	0.000	0.000
15	A	44	ARG	1	0.922	0.945	35.565	-0.068	-0.068	0.000	0.000	0.000
16	A	45	GLY	0	0.048	0.021	40.015	0.000	0.000	0.000	0.000	0.000
17	A	46	GLN	0	-0.058	-0.022	38.058	-0.001	-0.001	0.000	0.000	0.000
18	A	47	PRO	0	0.004	0.000	37.993	-0.002	-0.002	0.000	0.000	0.000
19	A	48	LEU	0	-0.002	0.016	32.731	0.007	0.007	0.000	0.000	0.000
20	A	49	PHE	0	0.018	-0.002	33.040	-0.005	-0.005	0.000	0.000	0.000
21	A	50	MET	0	-0.009	0.008	28.653	0.009	0.009	0.000	0.000	0.000
22	A	51	THR	0	0.025	0.004	30.256	-0.008	-0.008	0.000	0.000	0.000
23	A	52	VAL	0	0.035	0.019	29.562	0.004	0.004	0.000	0.000	0.000
24	A	53	GLN	0	-0.046	-0.030	27.103	0.004	0.004	0.000	0.000	0.000
25	A	54	ARG	1	0.975	0.978	26.461	-0.027	-0.027	0.000	0.000	0.000
26	A	55	ALA	0	-0.014	0.013	21.243	0.013	0.013	0.000	0.000	0.000
27	A	56	HIS	0	0.033	0.008	21.485	-0.001	-0.001	0.000	0.000	0.000
28	A	57	TRP	0	0.029	0.007	20.166	0.003	0.003	0.000	0.000	0.000
29	A	58	SER	0	-0.010	0.000	16.955	-0.014	-0.014	0.000	0.000	0.000
30	A	59	PHE	0	-0.043	-0.023	16.142	0.060	0.060	0.000	0.000	0.000
31	A	60	THR	0	-0.039	-0.025	17.491	-0.069	-0.069	0.000	0.000	0.000
32	A	61	PRO	0	0.007	0.036	13.806	0.036	0.036	0.000	0.000	0.000
33	A	62	GLY	0	0.005	0.009	13.956	-0.027	-0.027	0.000	0.000	0.000
34	A	63	THR	0	-0.008	-0.039	14.793	0.113	0.113	0.000	0.000	0.000
35	A	64	ARG	1	0.858	0.948	17.164	-0.026	-0.026	0.000	0.000	0.000
36	A	65	ALA	0	0.059	0.050	20.712	0.016	0.016	0.000	0.000	0.000
37	A	66	SER	0	-0.048	-0.037	21.347	0.012	0.012	0.000	0.000	0.000
38	A	67	VAL	0	0.068	0.053	19.592	-0.017	-0.017	0.000	0.000	0.000
39	A	68	TRP	0	-0.053	-0.043	22.846	0.024	0.024	0.000	0.000	0.000
40	A	69	GLY	0	0.074	0.033	23.496	-0.015	-0.015	0.000	0.000	0.000
41	A	70	ILE	0	-0.055	-0.017	24.785	0.002	0.002	0.000	0.000	0.000
42	A	71	ASN	0	-0.044	-0.034	25.190	0.007	0.007	0.000	0.000	0.000
43	A	72	GLY	0	0.045	0.031	24.832	0.017	0.017	0.000	0.000	0.000
44	A	73	ARG	1	0.856	0.937	17.135	-0.081	-0.081	0.000	0.000	0.000
45	A	74	TYR	0	0.029	0.037	16.649	-0.011	-0.011	0.000	0.000	0.000
46	A	75	LEU	0	0.001	0.005	18.952	0.004	0.004	0.000	0.000	0.000
47	A	76	GLY	0	0.025	-0.001	22.178	0.025	0.025	0.000	0.000	0.000
48	A	77	PRO	0	-0.044	-0.020	22.770	0.000	0.000	0.000	0.000	0.000
49	A	78	THR	0	-0.010	0.008	22.631	-0.025	-0.025	0.000	0.000	0.000
50	A	79	ILE	0	0.007	0.001	25.218	0.015	0.015	0.000	0.000	0.000
51	A	80	ARG	1	0.809	0.878	28.456	-0.042	-0.042	0.000	0.000	0.000
52	A	81	VAL	0	-0.041	-0.019	30.609	0.007	0.007	0.000	0.000	0.000
53	A	82	TRP	0	-0.039	-0.028	32.785	-0.006	-0.006	0.000	0.000	0.000
54	A	83	LYS	1	0.835	0.911	36.951	0.019	0.019	0.000	0.000	0.000
55	A	84	GLY	0	-0.007	-0.002	39.731	0.001	0.001	0.000	0.000	0.000
56	A	85	ASP	-1	-0.861	-0.920	37.687	0.016	0.016	0.000	0.000	0.000
57	A	86	ASP	-1	-0.840	-0.903	41.175	-0.001	-0.001	0.000	0.000	0.000
58	A	87	VAL	0	-0.002	0.002	36.695	0.003	0.003	0.000	0.000	0.000
59	A	88	LYS	1	0.891	0.946	39.625	-0.021	-0.021	0.000	0.000	0.000
60	A	89	LEU	0	-0.004	0.006	33.848	0.004	0.004	0.000	0.000	0.000
61	A	90	ILE	0	-0.012	-0.022	36.266	-0.001	-0.001	0.000	0.000	0.000
62	A	91	TYR	0	0.043	0.030	32.290	0.004	0.004	0.000	0.000	0.000
63	A	92	SER	0	0.007	-0.013	34.555	0.002	0.002	0.000	0.000	0.000
64	A	93	ASN	0	-0.025	-0.013	34.090	0.005	0.005	0.000	0.000	0.000
65	A	94	ARG	1	0.866	0.921	32.321	-0.036	-0.036	0.000	0.000	0.000
66	A	95	LEU	0	0.014	0.023	29.212	0.005	0.005	0.000	0.000	0.000
67	A	96	THR	0	-0.028	-0.029	33.207	0.003	0.003	0.000	0.000	0.000
68	A	97	GLU	-1	-0.815	-0.886	33.432	-0.034	-0.034	0.000	0.000	0.000
69	A	98	ASN	0	0.035	0.001	36.370	0.006	0.006	0.000	0.000	0.000
70	A	99	VAL	0	0.014	0.015	33.104	-0.005	-0.005	0.000	0.000	0.000
71	A	100	SER	0	-0.016	0.003	36.186	0.005	0.005	0.000	0.000	0.000
72	A	101	MET	0	-0.039	0.003	30.247	-0.005	-0.005	0.000	0.000	0.000
73	A	102	THR	0	-0.004	-0.014	34.171	0.004	0.004	0.000	0.000	0.000
74	A	103	VAL	0	0.023	0.008	32.753	-0.003	-0.003	0.000	0.000	0.000
75	A	104	ALA	0	0.013	0.015	32.343	0.001	0.001	0.000	0.000	0.000
76	A	105	GLY	0	0.086	0.032	33.423	-0.003	-0.003	0.000	0.000	0.000
77	A	106	LEU	0	-0.009	0.003	35.988	0.003	0.003	0.000	0.000	0.000
78	A	107	GLN	0	-0.082	-0.063	37.455	0.002	0.002	0.000	0.000	0.000
79	A	108	VAL	0	-0.009	-0.006	40.361	0.004	0.004	0.000	0.000	0.000
80	A	109	PRO	0	0.033	-0.002	42.931	-0.002	-0.002	0.000	0.000	0.000
81	A	110	GLY	0	0.067	0.051	44.448	0.001	0.001	0.000	0.000	0.000
82	A	111	PRO	0	-0.060	-0.041	44.367	0.000	0.000	0.000	0.000	0.000
83	A	112	LEU	0	-0.059	-0.033	42.574	0.003	0.003	0.000	0.000	0.000
84	A	113	MET	0	0.009	0.040	38.352	0.002	0.002	0.000	0.000	0.000
85	A	114	GLY	0	-0.007	-0.010	38.252	0.000	0.000	0.000	0.000	0.000
86	A	115	GLY	0	0.006	0.014	39.220	-0.001	-0.001	0.000	0.000	0.000
87	A	116	PRO	0	0.066	0.013	40.319	0.004	0.004	0.000	0.000	0.000
88	A	117	ALA	0	-0.011	0.002	42.637	0.003	0.003	0.000	0.000	0.000
89	A	118	ARG	1	0.797	0.890	41.511	0.010	0.010	0.000	0.000	0.000
90	A	119	MET	0	-0.015	0.012	39.664	0.000	0.000	0.000	0.000	0.000
91	A	120	MET	0	-0.035	0.012	35.386	0.005	0.005	0.000	0.000	0.000
92	A	121	SER	0	0.066	0.028	39.036	-0.003	-0.003	0.000	0.000	0.000
93	A	122	PRO	0	0.000	-0.017	37.791	0.003	0.003	0.000	0.000	0.000
94	A	123	ASN	0	-0.056	-0.033	37.681	0.005	0.005	0.000	0.000	0.000
95	A	124	ALA	0	0.011	0.044	39.100	0.003	0.003	0.000	0.000	0.000
96	A	125	ASP	-1	-0.940	-0.981	38.756	0.025	0.025	0.000	0.000	0.000
97	A	126	TRP	0	0.031	0.010	37.782	-0.003	-0.003	0.000	0.000	0.000
98	A	127	ALA	0	0.001	0.003	39.123	0.001	0.001	0.000	0.000	0.000
99	A	128	PRO	0	0.015	0.031	39.348	0.001	0.001	0.000	0.000	0.000
100	A	129	VAL	0	0.002	-0.017	41.220	0.004	0.004	0.000	0.000	0.000
101	A	130	LEU	0	-0.014	-0.005	37.593	-0.003	-0.003	0.000	0.000	0.000
102	A	131	PRO	0	0.013	0.001	40.754	0.001	0.001	0.000	0.000	0.000
103	A	132	ILE	0	-0.001	0.021	37.331	-0.004	-0.004	0.000	0.000	0.000
104	A	133	ARG	1	0.829	0.874	40.412	0.004	0.004	0.000	0.000	0.000
105	A	134	GLN	0	0.004	0.020	37.177	0.003	0.003	0.000	0.000	0.000
106	A	135	ASN	0	0.003	-0.016	38.662	0.006	0.006	0.000	0.000	0.000
107	A	136	ALA	0	0.000	0.011	34.047	-0.001	-0.001	0.000	0.000	0.000
108	A	137	ALA	0	0.007	0.001	32.906	-0.006	-0.006	0.000	0.000	0.000
109	A	138	THR	0	-0.002	-0.005	26.469	0.009	0.009	0.000	0.000	0.000
110	A	139	LEU	0	-0.006	0.021	29.697	-0.010	-0.010	0.000	0.000	0.000
111	A	140	TRP	0	0.013	-0.003	27.227	-0.005	-0.005	0.000	0.000	0.000
112	A	141	TYR	0	-0.038	-0.033	26.259	0.004	0.004	0.000	0.000	0.000
113	A	142	HIS	1	0.864	0.914	28.567	0.062	0.062	0.000	0.000	0.000
114	A	143	ALA	0	0.069	0.026	30.304	0.006	0.006	0.000	0.000	0.000
115	A	144	ASN	0	0.002	-0.003	32.354	-0.006	-0.006	0.000	0.000	0.000
116	A	145	THR	0	0.009	0.001	35.124	0.004	0.004	0.000	0.000	0.000
117	A	146	PRO	0	0.042	0.016	36.720	-0.005	-0.005	0.000	0.000	0.000
118	A	147	ASN	0	-0.014	-0.007	37.985	0.004	0.004	0.000	0.000	0.000
119	A	148	ARG	1	0.854	0.917	34.026	0.033	0.033	0.000	0.000	0.000
120	A	149	THR	0	-0.035	-0.009	31.966	0.000	0.000	0.000	0.000	0.000
121	A	150	ALA	0	0.006	-0.004	29.809	-0.005	-0.005	0.000	0.000	0.000
122	A	151	GLN	0	0.071	0.033	28.019	-0.017	-0.017	0.000	0.000	0.000
123	A	152	GLN	0	-0.030	-0.023	28.056	-0.001	-0.001	0.000	0.000	0.000
124	A	153	VAL	0	-0.008	-0.007	26.334	0.004	0.004	0.000	0.000	0.000
125	A	154	TYR	0	-0.018	-0.015	21.301	-0.022	-0.022	0.000	0.000	0.000
126	A	155	ASN	0	0.006	-0.004	23.251	-0.026	-0.026	0.000	0.000	0.000
127	A	156	GLY	0	0.033	0.025	23.351	0.009	0.009	0.000	0.000	0.000
128	A	157	LEU	0	-0.058	-0.022	24.037	0.016	0.016	0.000	0.000	0.000
129	A	158	ALA	0	0.016	-0.015	25.080	-0.003	-0.003	0.000	0.000	0.000
130	A	159	GLY	0	0.014	0.009	24.139	0.006	0.006	0.000	0.000	0.000
131	A	160	MET	0	-0.015	0.015	23.428	-0.004	-0.004	0.000	0.000	0.000
132	A	161	TRP	0	0.010	-0.013	26.039	0.017	0.017	0.000	0.000	0.000
133	A	162	LEU	0	-0.025	-0.014	25.703	-0.008	-0.008	0.000	0.000	0.000
134	A	163	VAL	0	0.023	0.019	30.012	0.010	0.010	0.000	0.000	0.000
135	A	164	GLU	-1	-0.781	-0.860	29.861	-0.027	-0.027	0.000	0.000	0.000
136	A	165	ASP	-1	-0.773	-0.913	34.113	-0.018	-0.018	0.000	0.000	0.000
137	A	166	GLU	-1	-0.914	-0.960	36.690	-0.004	-0.004	0.000	0.000	0.000
138	A	167	VAL	0	-0.004	0.029	37.022	0.000	0.000	0.000	0.000	0.000
139	A	168	SER	0	-0.027	-0.051	32.583	0.000	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.860	0.933	31.060	-0.017	-0.017	0.000	0.000	0.000
141	A	170	SER	0	-0.049	-0.046	34.689	0.003	0.003	0.000	0.000	0.000
142	A	171	LEU	0	-0.019	0.003	33.758	-0.001	-0.001	0.000	0.000	0.000
143	A	172	PRO	0	-0.031	0.002	32.898	0.003	0.003	0.000	0.000	0.000
144	A	173	ILE	0	0.009	-0.002	28.922	-0.009	-0.009	0.000	0.000	0.000
145	A	174	PRO	0	0.027	0.026	24.228	0.009	0.009	0.000	0.000	0.000
146	A	175	ASN	0	-0.063	-0.045	26.130	0.002	0.002	0.000	0.000	0.000
147	A	176	HIS	0	-0.021	0.003	23.917	0.003	0.003	0.000	0.000	0.000
148	A	177	TYR	0	0.037	-0.018	21.464	-0.011	-0.011	0.000	0.000	0.000
149	A	178	GLY	0	-0.022	-0.012	18.923	0.023	0.023	0.000	0.000	0.000
150	A	179	VAL	0	-0.076	-0.030	18.217	0.035	0.035	0.000	0.000	0.000
151	A	180	ASP	-1	-0.779	-0.901	19.231	-0.007	-0.007	0.000	0.000	0.000
152	A	181	ASP	-1	-0.797	-0.872	21.285	-0.065	-0.065	0.000	0.000	0.000
153	A	182	PHE	0	0.011	0.012	16.367	0.019	0.019	0.000	0.000	0.000
154	A	183	PRO	0	0.002	-0.005	19.577	-0.026	-0.026	0.000	0.000	0.000
155	A	184	VAL	0	-0.019	0.003	17.042	-0.016	-0.016	0.000	0.000	0.000
156	A	185	ILE	0	0.015	0.007	18.905	-0.001	-0.001	0.000	0.000	0.000
157	A	186	ILE	0	0.003	0.000	17.438	-0.029	-0.029	0.000	0.000	0.000
158	A	187	GLN	0	-0.025	-0.023	18.067	0.045	0.045	0.000	0.000	0.000
159	A	188	ASP	-1	-0.789	-0.832	17.602	-0.334	-0.334	0.000	0.000	0.000
160	A	189	LYS	1	0.810	0.896	17.422	0.262	0.262	0.000	0.000	0.000
161	A	190	ARG	1	0.859	0.930	18.001	0.217	0.217	0.000	0.000	0.000
162	A	191	LEU	0	-0.037	-0.011	13.105	0.015	0.015	0.000	0.000	0.000
163	A	192	ASP	-1	-0.690	-0.846	17.441	-0.132	-0.132	0.000	0.000	0.000
164	A	193	ASN	0	-0.057	-0.042	17.062	-0.048	-0.048	0.000	0.000	0.000
165	A	194	PHE	0	-0.080	-0.052	16.162	0.025	0.025	0.000	0.000	0.000
166	A	195	GLY	0	0.034	0.018	13.666	0.020	0.020	0.000	0.000	0.000
167	A	196	THR	0	-0.056	-0.031	14.529	-0.018	-0.018	0.000	0.000	0.000
168	A	197	PRO	0	-0.035	-0.023	16.647	-0.011	-0.011	0.000	0.000	0.000
169	A	198	GLU	-1	-0.887	-0.927	19.040	-0.111	-0.111	0.000	0.000	0.000
170	A	199	TYR	0	-0.056	-0.046	22.361	-0.017	-0.017	0.000	0.000	0.000
171	A	200	ASN	0	-0.050	-0.044	25.195	0.002	0.002	0.000	0.000	0.000
172	A	201	GLU	-1	-0.846	-0.898	28.031	-0.086	-0.086	0.000	0.000	0.000
173	A	202	PRO	0	-0.022	0.004	28.457	0.002	0.002	0.000	0.000	0.000
174	A	203	GLY	0	0.004	0.002	30.960	0.007	0.007	0.000	0.000	0.000
175	A	204	SER	0	0.005	0.002	33.356	0.007	0.007	0.000	0.000	0.000
176	A	205	GLY	0	0.082	0.054	32.362	-0.009	-0.009	0.000	0.000	0.000
177	A	206	GLY	0	0.030	-0.006	30.077	0.007	0.007	0.000	0.000	0.000
178	A	207	PHE	0	-0.047	-0.029	22.088	-0.010	-0.010	0.000	0.000	0.000
179	A	208	VAL	0	-0.021	0.019	22.790	-0.012	-0.012	0.000	0.000	0.000
180	A	209	GLY	0	0.025	0.009	19.995	0.009	0.009	0.000	0.000	0.000
181	A	210	ASP	-1	-0.822	-0.895	16.956	-0.377	-0.377	0.000	0.000	0.000
182	A	211	THR	0	-0.030	-0.032	12.322	-0.112	-0.112	0.000	0.000	0.000
183	A	212	LEU	0	-0.013	0.002	12.847	0.080	0.080	0.000	0.000	0.000
184	A	213	LEU	0	-0.024	-0.019	12.679	-0.132	-0.132	0.000	0.000	0.000
185	A	214	VAL	0	0.004	-0.003	13.969	0.073	0.073	0.000	0.000	0.000
186	A	215	ASN	0	-0.048	-0.036	14.148	-0.031	-0.031	0.000	0.000	0.000
187	A	216	GLY	0	0.033	0.017	15.679	0.073	0.073	0.000	0.000	0.000
188	A	217	VAL	0	-0.013	-0.007	9.309	0.045	0.045	0.000	0.000	0.000
189	A	218	GLN	0	0.039	0.012	9.038	0.062	0.062	0.000	0.000	0.000
190	A	219	SER	0	-0.043	-0.030	7.596	-0.347	-0.347	0.000	0.000	0.000
191	A	220	PRO	0	0.005	0.018	7.798	-0.493	-0.493	0.000	0.000	0.000
192	A	221	TYR	0	-0.046	-0.022	4.752	0.077	0.174	-0.001	-0.002	-0.094
193	A	222	VAL	0	0.013	0.001	8.921	0.231	0.231	0.000	0.000	0.000
194	A	223	GLU	-1	-0.835	-0.899	8.010	0.450	0.450	0.000	0.000	0.000
195	A	224	VAL	0	0.013	0.013	11.917	0.050	0.050	0.000	0.000	0.000
196	A	225	SER	0	0.007	0.013	15.487	0.002	0.002	0.000	0.000	0.000
197	A	226	ARG	1	0.842	0.922	18.274	0.061	0.061	0.000	0.000	0.000
198	A	227	GLY	0	0.029	-0.001	20.072	0.013	0.013	0.000	0.000	0.000
199	A	228	TRP	0	-0.038	-0.010	21.470	-0.024	-0.024	0.000	0.000	0.000
200	A	229	VAL	0	0.017	0.019	18.159	0.016	0.016	0.000	0.000	0.000
201	A	230	ARG	1	0.792	0.882	21.493	0.033	0.033	0.000	0.000	0.000
202	A	231	LEU	0	0.004	-0.003	17.132	0.001	0.001	0.000	0.000	0.000
203	A	232	ARG	1	0.772	0.835	21.062	0.039	0.039	0.000	0.000	0.000
204	A	233	LEU	0	0.007	0.005	20.026	-0.009	-0.009	0.000	0.000	0.000
205	A	234	LEU	0	0.008	0.005	22.280	0.024	0.024	0.000	0.000	0.000
206	A	235	ASN	0	-0.041	-0.023	22.454	-0.027	-0.027	0.000	0.000	0.000
207	A	236	ALA	0	0.034	0.009	22.921	0.024	0.024	0.000	0.000	0.000
208	A	237	SER	0	0.004	-0.034	21.644	-0.004	-0.004	0.000	0.000	0.000
209	A	238	ASN	0	-0.079	-0.048	23.786	0.006	0.006	0.000	0.000	0.000
210	A	239	SER	0	0.005	-0.016	25.686	0.012	0.012	0.000	0.000	0.000
211	A	240	ARG	1	0.819	0.903	20.464	0.312	0.312	0.000	0.000	0.000
212	A	241	ARG	1	0.903	0.985	24.229	0.155	0.155	0.000	0.000	0.000
213	A	242	TYR	0	-0.055	-0.039	18.949	-0.032	-0.032	0.000	0.000	0.000
214	A	243	GLN	0	0.002	-0.019	22.408	0.032	0.032	0.000	0.000	0.000
215	A	244	LEU	0	-0.008	0.004	19.038	-0.027	-0.027	0.000	0.000	0.000
216	A	245	GLN	0	0.053	0.018	19.356	0.058	0.058	0.000	0.000	0.000
217	A	246	MET	0	0.009	0.022	16.980	-0.039	-0.039	0.000	0.000	0.000
218	A	247	ASN	0	0.007	-0.003	12.771	0.073	0.073	0.000	0.000	0.000
219	A	248	ASP	-1	-0.750	-0.844	16.554	-0.243	-0.243	0.000	0.000	0.000
220	A	249	GLY	0	-0.043	-0.009	18.737	0.031	0.031	0.000	0.000	0.000
221	A	250	ARG	1	0.849	0.903	18.327	0.263	0.263	0.000	0.000	0.000
222	A	251	PRO	0	-0.050	-0.029	22.663	-0.010	-0.010	0.000	0.000	0.000
223	A	252	LEU	0	0.031	0.018	21.559	0.000	0.000	0.000	0.000	0.000
224	A	253	HIS	1	0.863	0.916	24.295	0.147	0.147	0.000	0.000	0.000
225	A	254	VAL	0	0.046	0.031	26.963	0.002	0.002	0.000	0.000	0.000
226	A	255	ILE	0	0.000	-0.007	28.051	0.009	0.009	0.000	0.000	0.000
227	A	256	SER	0	0.021	0.009	29.659	0.011	0.011	0.000	0.000	0.000
228	A	257	GLY	0	0.029	0.028	29.562	-0.012	-0.012	0.000	0.000	0.000
229	A	258	ASP	-1	-0.724	-0.870	31.702	-0.090	-0.090	0.000	0.000	0.000
230	A	259	GLN	0	-0.078	-0.059	32.824	0.010	0.010	0.000	0.000	0.000
231	A	260	GLY	0	0.011	0.007	34.343	0.007	0.007	0.000	0.000	0.000
232	A	261	PHE	0	-0.031	-0.020	31.130	-0.005	-0.005	0.000	0.000	0.000
233	A	262	LEU	0	0.000	0.005	32.076	0.002	0.002	0.000	0.000	0.000
234	A	263	PRO	0	0.039	0.005	35.735	0.003	0.003	0.000	0.000	0.000
235	A	264	ALA	0	-0.021	-0.018	36.187	0.005	0.005	0.000	0.000	0.000
236	A	265	PRO	0	0.020	0.017	30.722	-0.004	-0.004	0.000	0.000	0.000
237	A	266	VAL	0	-0.013	0.016	31.088	0.001	0.001	0.000	0.000	0.000
238	A	267	SER	0	-0.037	-0.019	28.938	-0.008	-0.008	0.000	0.000	0.000
239	A	268	VAL	0	0.015	0.017	26.862	0.005	0.005	0.000	0.000	0.000
240	A	269	LYS	1	0.875	0.926	24.797	0.178	0.178	0.000	0.000	0.000
241	A	270	GLN	0	-0.015	-0.011	23.502	-0.006	-0.006	0.000	0.000	0.000
242	A	271	LEU	0	-0.004	0.014	24.293	0.018	0.018	0.000	0.000	0.000
243	A	272	SER	0	0.034	0.029	24.875	-0.020	-0.020	0.000	0.000	0.000
244	A	273	LEU	0	-0.015	-0.008	22.909	0.007	0.007	0.000	0.000	0.000
245	A	274	ALA	0	0.034	0.027	25.327	-0.019	-0.019	0.000	0.000	0.000
246	A	275	PRO	0	0.038	0.020	26.463	0.003	0.003	0.000	0.000	0.000
247	A	276	GLY	0	0.011	0.005	27.464	0.013	0.013	0.000	0.000	0.000
248	A	277	GLU	-1	-0.811	-0.877	28.328	-0.117	-0.117	0.000	0.000	0.000
249	A	278	ARG	1	0.687	0.786	27.047	0.072	0.072	0.000	0.000	0.000
250	A	279	ARG	1	0.745	0.840	26.139	0.136	0.136	0.000	0.000	0.000
251	A	280	GLU	-1	-0.793	-0.844	25.101	-0.081	-0.081	0.000	0.000	0.000
252	A	281	ILE	0	-0.010	-0.013	20.402	0.003	0.003	0.000	0.000	0.000
253	A	282	LEU	0	0.000	0.011	23.861	0.006	0.006	0.000	0.000	0.000
254	A	283	VAL	0	0.000	-0.028	18.804	-0.009	-0.009	0.000	0.000	0.000
255	A	284	ASP	-1	-0.769	-0.856	21.521	-0.097	-0.097	0.000	0.000	0.000
256	A	285	MET	0	-0.039	-0.014	15.407	-0.028	-0.028	0.000	0.000	0.000
257	A	286	SER	0	-0.068	-0.063	19.482	0.001	0.001	0.000	0.000	0.000
258	A	287	ASN	0	-0.058	-0.039	20.750	0.024	0.024	0.000	0.000	0.000
259	A	288	GLY	0	-0.010	-0.010	17.944	0.010	0.010	0.000	0.000	0.000
260	A	289	ASP	-1	-0.879	-0.920	15.693	-0.233	-0.233	0.000	0.000	0.000
261	A	290	GLU	-1	-0.871	-0.915	9.982	-0.623	-0.623	0.000	0.000	0.000
262	A	291	VAL	0	-0.026	-0.002	13.287	0.038	0.038	0.000	0.000	0.000
263	A	292	SER	0	0.005	-0.024	11.176	-0.092	-0.092	0.000	0.000	0.000
264	A	293	ILE	0	-0.009	0.005	13.503	0.053	0.053	0.000	0.000	0.000
265	A	294	THR	0	-0.038	-0.022	13.494	-0.091	-0.091	0.000	0.000	0.000
266	A	295	CYS	0	-0.015	0.016	15.859	0.054	0.054	0.000	0.000	0.000
267	A	312	SER	0	0.032	-0.002	21.559	-0.003	-0.003	0.000	0.000	0.000
268	A	313	SER	0	0.050	0.029	22.668	0.001	0.001	0.000	0.000	0.000
269	A	314	ILE	0	-0.005	0.009	17.929	-0.009	-0.009	0.000	0.000	0.000
270	A	315	LEU	0	-0.020	-0.004	15.289	0.004	0.004	0.000	0.000	0.000
271	A	316	VAL	0	-0.010	-0.015	11.454	0.000	0.000	0.000	0.000	0.000
272	A	317	SER	0	-0.031	-0.017	9.529	-0.041	-0.041	0.000	0.000	0.000
273	A	318	THR	0	0.042	0.000	11.781	0.048	0.048	0.000	0.000	0.000
274	A	319	LEU	0	-0.002	0.001	7.575	0.085	0.085	0.000	0.000	0.000
275	A	320	VAL	0	0.001	0.010	11.457	-0.105	-0.105	0.000	0.000	0.000
276	A	321	LEU	0	-0.001	-0.012	11.656	-0.038	-0.038	0.000	0.000	0.000
277	A	322	THR	0	-0.009	0.006	8.490	-0.019	-0.019	0.000	0.000	0.000
278	A	323	LEU	0	-0.003	-0.006	10.875	0.051	0.051	0.000	0.000	0.000
279	A	324	ARG	1	0.871	0.908	4.517	0.653	0.735	-0.001	-0.002	-0.079
280	A	325	PRO	0	-0.016	-0.004	11.242	0.101	0.101	0.000	0.000	0.000
281	A	326	THR	0	-0.005	-0.020	12.538	-0.014	-0.014	0.000	0.000	0.000
282	A	327	GLY	0	-0.013	-0.003	14.000	0.021	0.021	0.000	0.000	0.000
283	A	328	LEU	0	-0.003	-0.008	16.905	-0.002	-0.002	0.000	0.000	0.000
284	A	329	LEU	0	0.021	0.009	19.467	-0.020	-0.020	0.000	0.000	0.000
285	A	330	PRO	0	-0.027	0.010	22.197	0.017	0.017	0.000	0.000	0.000
286	A	331	LEU	0	-0.009	-0.007	24.822	-0.006	-0.006	0.000	0.000	0.000
287	A	332	VAL	0	0.002	-0.012	25.695	-0.002	-0.002	0.000	0.000	0.000
288	A	333	THR	0	-0.046	-0.041	28.491	0.002	0.002	0.000	0.000	0.000
289	A	334	ASP	-1	-0.827	-0.904	28.301	-0.040	-0.040	0.000	0.000	0.000
290	A	335	SER	0	-0.033	0.000	30.071	0.003	0.003	0.000	0.000	0.000
291	A	336	LEU	0	-0.037	-0.031	27.619	-0.005	-0.005	0.000	0.000	0.000
292	A	337	PRO	0	0.038	0.024	31.379	0.002	0.002	0.000	0.000	0.000
293	A	338	MET	0	0.011	0.002	34.594	-0.006	-0.006	0.000	0.000	0.000
294	A	339	ARG	1	0.852	0.914	37.317	0.048	0.048	0.000	0.000	0.000
295	A	340	LEU	0	-0.002	0.012	32.645	0.001	0.001	0.000	0.000	0.000
296	A	341	LEU	0	0.015	0.020	36.654	0.005	0.005	0.000	0.000	0.000
297	A	342	PRO	0	0.009	0.007	39.460	-0.001	-0.001	0.000	0.000	0.000
298	A	343	THR	0	-0.046	-0.047	42.575	0.002	0.002	0.000	0.000	0.000
299	A	344	GLU	-1	-0.936	-0.958	42.436	-0.053	-0.053	0.000	0.000	0.000
300	A	345	ILE	0	-0.040	-0.022	42.949	0.001	0.001	0.000	0.000	0.000
301	A	346	MET	0	-0.001	-0.004	45.379	-0.002	-0.002	0.000	0.000	0.000
302	A	347	ALA	0	0.034	0.025	46.312	0.001	0.001	0.000	0.000	0.000
303	A	348	GLY	0	0.001	0.005	47.951	0.002	0.002	0.000	0.000	0.000
304	A	349	SER	0	-0.003	-0.025	50.998	-0.002	-0.002	0.000	0.000	0.000
305	A	350	PRO	0	-0.043	-0.007	51.105	0.001	0.001	0.000	0.000	0.000
306	A	351	ILE	0	-0.015	-0.003	53.043	0.000	0.000	0.000	0.000	0.000
307	A	352	ARG	1	0.921	0.962	53.635	0.030	0.030	0.000	0.000	0.000
308	A	353	SER	0	-0.011	0.002	51.636	-0.001	-0.001	0.000	0.000	0.000
309	A	354	ARG	1	0.769	0.841	48.549	0.037	0.037	0.000	0.000	0.000
310	A	355	ASP	-1	-0.799	-0.869	47.933	-0.055	-0.055	0.000	0.000	0.000
311	A	356	ILE	0	-0.034	0.005	43.079	0.002	0.002	0.000	0.000	0.000
312	A	357	SER	0	0.021	0.007	43.770	-0.002	-0.002	0.000	0.000	0.000
313	A	358	LEU	0	-0.021	-0.019	37.809	0.003	0.003	0.000	0.000	0.000
314	A	359	GLY	0	0.092	0.034	40.038	0.001	0.001	0.000	0.000	0.000
315	A	360	ASP	-1	-0.895	-0.950	37.388	-0.083	-0.083	0.000	0.000	0.000
316	A	361	ASP	-1	-0.923	-0.953	38.269	-0.064	-0.064	0.000	0.000	0.000
317	A	362	PRO	0	-0.088	-0.048	38.812	0.000	0.000	0.000	0.000	0.000
318	A	363	GLY	0	0.016	0.011	40.804	0.004	0.004	0.000	0.000	0.000
319	A	364	ILE	0	-0.042	-0.027	41.294	-0.004	-0.004	0.000	0.000	0.000
320	A	365	ASN	0	-0.060	-0.037	44.299	0.001	0.001	0.000	0.000	0.000
321	A	366	GLY	0	0.019	0.020	46.859	0.003	0.003	0.000	0.000	0.000
322	A	367	GLN	0	-0.055	-0.019	47.499	0.004	0.004	0.000	0.000	0.000
323	A	368	LEU	0	0.064	0.042	43.541	-0.002	-0.002	0.000	0.000	0.000
324	A	369	TRP	0	-0.045	-0.024	41.233	0.003	0.003	0.000	0.000	0.000
325	A	370	ASP	-1	-0.807	-0.905	45.356	-0.028	-0.028	0.000	0.000	0.000
326	A	371	VAL	0	-0.009	-0.002	46.282	0.000	0.000	0.000	0.000	0.000
327	A	372	ASN	0	-0.107	-0.060	48.654	0.003	0.003	0.000	0.000	0.000
328	A	373	ARG	1	0.791	0.881	47.578	0.040	0.040	0.000	0.000	0.000
329	A	374	ILE	0	-0.046	-0.019	50.202	-0.001	-0.001	0.000	0.000	0.000
330	A	375	ASP	-1	-0.792	-0.861	48.019	-0.039	-0.039	0.000	0.000	0.000
331	A	376	VAL	0	-0.020	-0.009	48.028	0.000	0.000	0.000	0.000	0.000
332	A	377	THR	0	0.014	0.012	50.685	0.002	0.002	0.000	0.000	0.000
333	A	378	ALA	0	0.000	0.003	50.979	0.000	0.000	0.000	0.000	0.000
334	A	379	GLN	0	-0.019	-0.014	53.083	0.001	0.001	0.000	0.000	0.000
335	A	380	GLN	0	0.075	0.017	49.613	-0.001	-0.001	0.000	0.000	0.000
336	A	381	GLY	0	-0.030	-0.011	50.849	0.001	0.001	0.000	0.000	0.000
337	A	382	THR	0	-0.017	-0.007	52.138	0.000	0.000	0.000	0.000	0.000
338	A	383	TRP	0	0.066	0.037	46.238	-0.002	-0.002	0.000	0.000	0.000
339	A	384	GLU	-1	-0.830	-0.884	49.427	-0.034	-0.034	0.000	0.000	0.000
340	A	385	ARG	1	0.876	0.932	48.293	0.044	0.044	0.000	0.000	0.000
341	A	386	TRP	0	0.001	-0.011	44.168	0.001	0.001	0.000	0.000	0.000
342	A	387	THR	0	0.000	0.002	45.058	-0.003	-0.003	0.000	0.000	0.000
343	A	388	VAL	0	-0.010	-0.007	40.363	0.002	0.002	0.000	0.000	0.000
344	A	389	ARG	1	0.821	0.865	41.830	0.056	0.056	0.000	0.000	0.000
345	A	390	ALA	0	-0.011	-0.005	37.866	0.002	0.002	0.000	0.000	0.000
346	A	391	ASP	-1	-0.902	-0.950	39.080	-0.076	-0.076	0.000	0.000	0.000
347	A	392	GLU	-1	-0.904	-0.929	33.948	-0.116	-0.116	0.000	0.000	0.000
348	A	393	PRO	0	-0.047	-0.026	32.889	0.001	0.001	0.000	0.000	0.000
349	A	394	GLN	0	-0.031	-0.006	32.372	-0.005	-0.005	0.000	0.000	0.000
350	A	395	ALA	0	0.011	0.007	30.947	0.003	0.003	0.000	0.000	0.000
351	A	396	PHE	0	0.018	0.011	33.077	0.006	0.006	0.000	0.000	0.000
352	A	397	HIS	0	-0.051	-0.032	34.973	0.001	0.001	0.000	0.000	0.000
353	A	398	ILE	0	-0.003	-0.005	36.988	0.003	0.003	0.000	0.000	0.000
354	A	399	GLU	-1	-0.814	-0.895	38.397	-0.041	-0.041	0.000	0.000	0.000
355	A	400	GLY	0	0.024	-0.012	40.473	0.001	0.001	0.000	0.000	0.000
356	A	401	VAL	0	-0.064	-0.023	41.758	0.003	0.003	0.000	0.000	0.000
357	A	402	MET	0	-0.011	0.022	40.520	-0.002	-0.002	0.000	0.000	0.000
358	A	403	PHE	0	-0.001	-0.009	37.337	0.003	0.003	0.000	0.000	0.000
359	A	404	GLN	0	-0.002	0.013	40.115	0.000	0.000	0.000	0.000	0.000
360	A	405	ILE	0	0.024	0.008	36.327	0.002	0.002	0.000	0.000	0.000
361	A	406	ARG	1	0.842	0.901	40.628	0.051	0.051	0.000	0.000	0.000
362	A	407	ASN	0	-0.070	-0.045	42.872	0.000	0.000	0.000	0.000	0.000
363	A	408	VAL	0	0.031	0.006	37.101	-0.001	-0.001	0.000	0.000	0.000
364	A	409	ASN	0	-0.024	-0.021	38.596	0.003	0.003	0.000	0.000	0.000
365	A	410	GLY	0	-0.006	0.008	42.190	0.001	0.001	0.000	0.000	0.000
366	A	411	ALA	0	-0.012	0.006	41.656	0.003	0.003	0.000	0.000	0.000
367	A	412	MET	0	0.009	-0.004	41.409	0.000	0.000	0.000	0.000	0.000
368	A	413	PRO	0	0.039	0.041	37.494	-0.004	-0.004	0.000	0.000	0.000
369	A	414	PHE	0	0.058	0.025	33.596	0.004	0.004	0.000	0.000	0.000
370	A	415	PRO	0	0.008	-0.014	34.221	0.003	0.003	0.000	0.000	0.000
371	A	416	GLU	-1	-0.834	-0.936	30.373	-0.118	-0.118	0.000	0.000	0.000
372	A	417	ASP	-1	-0.835	-0.906	32.959	-0.109	-0.109	0.000	0.000	0.000
373	A	418	ARG	1	0.824	0.916	35.252	0.081	0.081	0.000	0.000	0.000
374	A	419	GLY	0	0.012	0.014	36.660	0.006	0.006	0.000	0.000	0.000
375	A	420	TRP	0	-0.023	-0.009	37.612	-0.001	-0.001	0.000	0.000	0.000
376	A	421	LYS	1	0.774	0.867	32.395	0.096	0.096	0.000	0.000	0.000
377	A	422	ASP	-1	-0.739	-0.832	34.572	-0.065	-0.065	0.000	0.000	0.000
378	A	423	THR	0	-0.024	-0.016	31.727	0.002	0.002	0.000	0.000	0.000
379	A	424	VAL	0	-0.022	-0.019	34.174	-0.002	-0.002	0.000	0.000	0.000
380	A	425	TRP	0	-0.032	-0.032	30.016	-0.004	-0.004	0.000	0.000	0.000
381	A	426	VAL	0	-0.041	-0.017	33.395	0.005	0.005	0.000	0.000	0.000
382	A	427	ASP	-1	-0.792	-0.898	33.005	-0.127	-0.127	0.000	0.000	0.000
383	A	428	GLY	0	0.084	0.061	36.255	0.002	0.002	0.000	0.000	0.000
384	A	429	GLN	0	-0.026	-0.024	39.986	0.004	0.004	0.000	0.000	0.000
385	A	430	VAL	0	-0.003	0.003	38.100	-0.003	-0.003	0.000	0.000	0.000
386	A	431	GLU	-1	-0.819	-0.886	41.528	-0.048	-0.048	0.000	0.000	0.000
387	A	432	LEU	0	0.017	0.017	39.802	-0.002	-0.002	0.000	0.000	0.000
388	A	433	LEU	0	-0.044	-0.024	43.586	0.003	0.003	0.000	0.000	0.000
389	A	434	VAL	0	0.014	0.004	43.852	-0.001	-0.001	0.000	0.000	0.000
390	A	435	TYR	0	0.016	0.004	45.114	0.003	0.003	0.000	0.000	0.000
391	A	436	PHE	0	0.027	-0.001	45.676	-0.001	-0.001	0.000	0.000	0.000
392	A	437	GLY	0	0.040	0.020	46.195	0.003	0.003	0.000	0.000	0.000
393	A	438	GLN	0	0.013	0.014	43.776	0.005	0.005	0.000	0.000	0.000
394	A	439	PRO	0	-0.010	0.009	47.136	-0.001	-0.001	0.000	0.000	0.000
395	A	440	SER	0	-0.006	-0.013	47.535	0.000	0.000	0.000	0.000	0.000
396	A	441	TRP	0	-0.015	-0.030	49.452	0.001	0.001	0.000	0.000	0.000
397	A	442	ALA	0	0.017	0.003	50.619	-0.001	-0.001	0.000	0.000	0.000
398	A	443	HIS	0	0.046	0.028	50.760	-0.002	-0.002	0.000	0.000	0.000
399	A	444	PHE	0	-0.056	-0.035	46.658	0.001	0.001	0.000	0.000	0.000
400	A	445	PRO	0	0.040	0.027	46.180	0.001	0.001	0.000	0.000	0.000
401	A	446	PHE	0	-0.004	0.012	43.027	0.001	0.001	0.000	0.000	0.000
402	A	447	TYR	0	-0.008	-0.004	40.522	0.001	0.001	0.000	0.000	0.000
403	A	448	PHE	0	-0.010	-0.009	40.548	-0.001	-0.001	0.000	0.000	0.000
404	A	449	ASN	0	-0.026	-0.021	35.360	0.005	0.005	0.000	0.000	0.000
405	A	450	SER	0	0.059	0.015	35.274	-0.005	-0.005	0.000	0.000	0.000
406	A	451	GLN	0	-0.091	-0.069	30.112	0.012	0.012	0.000	0.000	0.000
407	A	452	THR	0	0.002	0.014	30.493	-0.012	-0.012	0.000	0.000	0.000
408	A	453	LEU	0	-0.004	0.002	28.268	0.009	0.009	0.000	0.000	0.000
409	A	454	GLU	-1	-0.690	-0.830	29.022	-0.121	-0.121	0.000	0.000	0.000
410	A	455	MET	0	0.020	0.018	33.048	0.005	0.005	0.000	0.000	0.000
411	A	456	ALA	0	-0.030	-0.003	35.027	0.007	0.007	0.000	0.000	0.000
412	A	457	ASP	-1	-0.781	-0.897	34.063	-0.061	-0.061	0.000	0.000	0.000
413	A	458	ARG	1	0.760	0.861	33.649	0.093	0.093	0.000	0.000	0.000
414	A	459	GLY	0	0.007	0.016	39.161	0.003	0.003	0.000	0.000	0.000
415	A	460	SER	0	0.034	0.010	38.201	0.002	0.002	0.000	0.000	0.000
416	A	461	ILE	0	-0.067	-0.050	38.501	-0.004	-0.004	0.000	0.000	0.000
417	A	462	GLY	0	0.055	0.042	41.641	0.002	0.002	0.000	0.000	0.000
418	A	463	GLN	0	-0.035	-0.033	44.156	0.000	0.000	0.000	0.000	0.000
419	A	464	LEU	0	-0.010	-0.004	45.031	0.001	0.001	0.000	0.000	0.000
420	A	465	LEU	0	-0.012	0.012	47.763	0.002	0.002	0.000	0.000	0.000
421	A	466	VAL	0	0.003	0.000	48.036	-0.001	-0.001	0.000	0.000	0.000
422	A	467	ASN	0	0.019	0.010	51.209	0.003	0.003	0.000	0.000	0.000
423	A	468	PRO	0	0.011	0.012	53.369	-0.001	-0.001	0.000	0.000	0.000
424	A	469	VAL	0	-0.022	-0.004	53.956	0.001	0.001	0.000	0.000	0.000
425	A	470	PRO	0	0.030	0.014	54.040	-0.001	-0.001	0.000	0.000	0.000
426	A	471	ARG	1	0.881	0.935	55.937	0.015	0.015	0.000	0.000	0.000

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