FMO DATABASE

FMODB ID: 52NQZ

Calculation Name: 4APL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4APL

Chain ID: A

ChEMBL ID:

UniProt ID: A2A114

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7000047.743932
FMO2-HF: Nuclear repulsion	6837245.966753
FMO2-HF: Total energy	-162801.777178
FMO2-MP2: Total energy	-163267.937719

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:62:THR)

Summations of interaction energy for fragment #1(A:62:THR)

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.
-15.054	-6.969	3.621	-4.845	-6.861	-0.028

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	64	GLN	0	-0.054	-0.031	2.530	-2.787	0.334	0.161	-1.583	-1.700	0.000
4	A	65	ASN	0	0.073	0.038	4.319	0.240	0.402	-0.001	-0.021	-0.140	0.000
5	A	66	PRO	0	0.017	0.023	5.647	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	67	PHE	0	0.024	-0.006	7.343	-0.150	-0.150	0.000	0.000	0.000	0.000
7	A	68	GLN	0	-0.037	-0.024	9.261	0.017	0.017	0.000	0.000	0.000	0.000
8	A	69	THR	0	0.013	0.013	10.492	0.047	0.047	0.000	0.000	0.000	0.000
9	A	70	PRO	0	0.017	-0.007	11.596	0.031	0.031	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.879	-0.945	15.202	-0.245	-0.245	0.000	0.000	0.000	0.000
11	A	72	LEU	0	0.000	0.006	11.633	0.018	0.018	0.000	0.000	0.000	0.000
12	A	73	LYS	1	0.904	0.965	13.936	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	74	ALA	0	0.050	0.032	15.838	0.014	0.014	0.000	0.000	0.000	0.000
14	A	75	PHE	0	-0.022	-0.011	17.646	0.005	0.005	0.000	0.000	0.000	0.000
15	A	76	LEU	0	-0.018	-0.019	14.669	0.006	0.006	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.872	-0.945	18.614	0.015	0.015	0.000	0.000	0.000	0.000
17	A	78	ARG	1	0.892	0.974	20.755	0.106	0.106	0.000	0.000	0.000	0.000
18	A	79	TYR	0	-0.050	-0.029	20.835	0.000	0.000	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.022	-0.017	21.791	0.006	0.006	0.000	0.000	0.000	0.000
20	A	81	VAL	0	-0.014	-0.014	24.458	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	82	THR	0	0.035	0.014	26.407	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	83	LEU	0	-0.049	-0.011	22.272	0.002	0.002	0.000	0.000	0.000	0.000
23	A	84	HIS	0	0.004	0.004	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	85	HIS	0	-0.017	0.002	29.183	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	86	GLN	0	-0.018	-0.013	30.850	0.004	0.004	0.000	0.000	0.000	0.000
26	A	87	SER	0	0.028	-0.005	32.597	0.004	0.004	0.000	0.000	0.000	0.000
27	A	88	GLY	0	0.007	0.032	34.412	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	89	VAL	0	-0.007	-0.030	32.698	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.000	0.009	36.094	0.000	0.000	0.000	0.000	0.000	0.000
30	A	91	VAL	0	-0.022	-0.014	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	92	ASP	-1	-0.785	-0.880	39.128	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	93	LEU	0	-0.069	-0.055	40.335	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	94	GLY	0	0.106	0.062	39.272	0.002	0.002	0.000	0.000	0.000	0.000
34	A	95	GLN	0	-0.106	-0.049	39.739	0.003	0.003	0.000	0.000	0.000	0.000
35	A	96	ASP	-1	-0.797	-0.917	42.687	0.006	0.006	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.801	0.911	44.116	0.002	0.002	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.901	-0.962	48.981	0.005	0.005	0.000	0.000	0.000	0.000
38	A	99	VAL	0	-0.047	-0.024	52.572	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	100	ASP	-1	-0.800	-0.902	55.275	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	101	GLY	0	-0.019	0.002	57.676	0.000	0.000	0.000	0.000	0.000	0.000
41	A	102	LYS	1	0.930	0.971	55.967	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	103	LEU	0	0.026	0.016	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	104	TYR	0	-0.018	-0.015	50.721	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	ARG	1	0.889	0.971	42.607	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	106	GLU	-1	-0.715	-0.798	44.588	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	107	ALA	0	-0.041	-0.004	42.066	0.001	0.001	0.000	0.000	0.000	0.000
47	A	108	ALA	0	-0.015	-0.030	39.301	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	109	GLY	0	0.013	0.022	36.165	0.000	0.000	0.000	0.000	0.000	0.000
49	A	110	LEU	0	0.003	-0.003	33.081	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	111	CYS	0	-0.098	-0.030	27.413	0.003	0.003	0.000	0.000	0.000	0.000
51	A	112	PRO	0	-0.036	-0.005	33.676	0.003	0.003	0.000	0.000	0.000	0.000
52	A	113	VAL	0	0.013	-0.011	34.648	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	114	TRP	0	-0.027	-0.020	33.892	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	115	GLY	0	0.036	0.003	36.780	0.000	0.000	0.000	0.000	0.000	0.000
55	A	116	LYS	1	0.762	0.902	39.256	0.020	0.020	0.000	0.000	0.000	0.000
56	A	117	TYR	0	-0.055	-0.027	40.736	0.000	0.000	0.000	0.000	0.000	0.000
57	A	118	ILE	0	-0.001	0.003	44.329	0.001	0.001	0.000	0.000	0.000	0.000
58	A	119	GLN	0	-0.044	-0.031	46.800	0.000	0.000	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.021	-0.001	48.756	0.002	0.002	0.000	0.000	0.000	0.000
60	A	121	HIS	0	-0.031	-0.001	49.760	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	122	GLN	0	0.002	-0.016	54.754	0.000	0.000	0.000	0.000	0.000	0.000
62	A	123	PRO	0	0.038	0.026	58.059	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	124	ASN	0	-0.002	-0.002	57.498	0.000	0.000	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.873	0.941	61.008	0.011	0.011	0.000	0.000	0.000	0.000
65	A	126	PRO	0	0.001	0.022	63.661	0.000	0.000	0.000	0.000	0.000	0.000
66	A	127	PRO	0	-0.017	-0.021	64.790	0.001	0.001	0.000	0.000	0.000	0.000
67	A	128	TYR	0	-0.049	-0.041	60.156	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	129	LYS	1	0.906	0.950	57.738	0.018	0.018	0.000	0.000	0.000	0.000
69	A	130	ASN	0	-0.003	0.012	54.261	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	131	ASN	0	0.044	0.012	52.297	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.065	0.030	46.405	0.000	0.000	0.000	0.000	0.000	0.000
72	A	133	LEU	0	-0.019	-0.009	48.789	0.001	0.001	0.000	0.000	0.000	0.000
73	A	134	GLU	-1	-0.921	-0.956	52.625	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	135	ASP	-1	-0.837	-0.906	55.970	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	136	ILE	0	-0.013	0.014	56.377	0.000	0.000	0.000	0.000	0.000	0.000
76	A	137	PRO	0	-0.012	0.004	58.690	0.000	0.000	0.000	0.000	0.000	0.000
77	A	138	THR	0	0.001	0.009	62.284	0.001	0.001	0.000	0.000	0.000	0.000
78	A	139	GLU	-1	-0.864	-0.948	65.442	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	140	ALA	0	-0.007	-0.017	67.833	0.000	0.000	0.000	0.000	0.000	0.000
80	A	141	GLU	-1	-0.918	-0.971	64.526	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	142	TYR	0	-0.057	-0.051	65.170	0.000	0.000	0.000	0.000	0.000	0.000
82	A	143	GLN	0	0.012	-0.003	66.933	0.001	0.001	0.000	0.000	0.000	0.000
83	A	144	LYS	1	0.853	0.926	70.377	0.011	0.011	0.000	0.000	0.000	0.000
84	A	145	SER	0	-0.046	-0.028	66.469	0.000	0.000	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.004	0.026	68.521	0.000	0.000	0.000	0.000	0.000	0.000
86	A	147	ASN	0	-0.003	0.063	64.988	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	148	PRO	0	0.041	0.012	60.877	0.000	0.000	0.000	0.000	0.000	0.000
88	A	149	LEU	0	0.022	0.003	58.912	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	150	PRO	0	-0.027	-0.002	60.768	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	151	GLY	0	0.006	-0.004	59.501	0.000	0.000	0.000	0.000	0.000	0.000
91	A	152	GLY	0	-0.017	-0.018	55.361	0.000	0.000	0.000	0.000	0.000	0.000
92	A	153	PHE	0	0.010	-0.017	49.248	0.001	0.001	0.000	0.000	0.000	0.000
93	A	154	ASN	0	0.019	0.021	53.002	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	155	MET	0	-0.015	-0.004	53.365	0.001	0.001	0.000	0.000	0.000	0.000
95	A	156	ASN	0	0.007	-0.005	55.523	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	157	PHE	0	0.025	0.017	58.081	0.000	0.000	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.038	-0.028	59.318	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	159	THR	0	-0.014	0.000	59.693	0.001	0.001	0.000	0.000	0.000	0.000
99	A	160	PRO	0	0.083	0.039	61.520	0.000	0.000	0.000	0.000	0.000	0.000
100	A	161	ALA	0	-0.074	-0.033	63.522	0.000	0.000	0.000	0.000	0.000	0.000
101	A	162	GLY	0	0.005	0.005	64.992	0.000	0.000	0.000	0.000	0.000	0.000
102	A	163	GLN	0	-0.033	-0.022	60.080	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.885	0.920	57.896	0.019	0.019	0.000	0.000	0.000	0.000
104	A	165	ILE	0	-0.020	0.000	53.764	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	166	SER	0	0.015	0.021	52.685	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	167	PRO	0	0.030	0.008	52.659	0.001	0.001	0.000	0.000	0.000	0.000
107	A	168	TYR	0	-0.010	-0.013	51.650	0.000	0.000	0.000	0.000	0.000	0.000
108	A	169	PRO	0	0.020	0.008	51.325	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	170	MET	0	0.042	0.033	45.354	0.001	0.001	0.000	0.000	0.000	0.000
110	A	171	GLU	-1	-0.887	-0.939	49.747	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	172	LEU	0	-0.035	-0.037	51.885	0.000	0.000	0.000	0.000	0.000	0.000
112	A	173	LEU	0	-0.016	-0.003	47.558	0.001	0.001	0.000	0.000	0.000	0.000
113	A	174	GLU	-1	-0.907	-0.961	46.953	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	175	LYS	1	0.841	0.934	49.190	0.032	0.032	0.000	0.000	0.000	0.000
115	A	176	SER	0	0.032	0.026	51.045	0.002	0.002	0.000	0.000	0.000	0.000
116	A	177	SER	0	0.040	0.007	50.133	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	178	LYS	1	0.854	0.917	49.542	0.019	0.019	0.000	0.000	0.000	0.000
118	A	179	ILE	0	-0.003	0.008	45.884	0.001	0.001	0.000	0.000	0.000	0.000
119	A	180	LYS	1	0.896	0.942	43.058	0.029	0.029	0.000	0.000	0.000	0.000
120	A	181	ALA	0	0.013	0.031	40.679	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	182	SER	0	-0.031	-0.004	37.619	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.017	0.017	37.105	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	184	GLU	-1	-0.805	-0.857	39.765	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	185	LEU	0	0.015	-0.009	37.173	0.003	0.003	0.000	0.000	0.000	0.000
125	A	186	GLY	0	0.021	-0.009	39.496	0.003	0.003	0.000	0.000	0.000	0.000
126	A	187	LYS	1	0.908	0.955	40.162	0.047	0.047	0.000	0.000	0.000	0.000
127	A	188	CYS	0	-0.070	-0.012	43.784	0.003	0.003	0.000	0.000	0.000	0.000
128	A	189	ALA	0	0.042	0.029	40.626	0.003	0.003	0.000	0.000	0.000	0.000
129	A	190	GLU	-1	-0.770	-0.901	42.581	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	191	PHE	0	-0.070	-0.035	44.057	0.003	0.003	0.000	0.000	0.000	0.000
131	A	192	ALA	0	0.061	0.032	44.710	0.002	0.002	0.000	0.000	0.000	0.000
132	A	193	TYR	0	-0.030	0.003	43.005	0.003	0.003	0.000	0.000	0.000	0.000
133	A	194	LYS	1	0.800	0.903	45.590	0.025	0.025	0.000	0.000	0.000	0.000
134	A	195	THR	0	-0.038	-0.020	48.796	0.001	0.001	0.000	0.000	0.000	0.000
135	A	196	THR	0	-0.076	-0.028	49.999	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	ALA	0	0.027	0.014	51.553	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	198	MET	0	-0.052	-0.030	54.045	0.000	0.000	0.000	0.000	0.000	0.000
138	A	199	ASP	-1	-0.755	-0.874	57.606	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	200	LYS	1	0.901	0.931	59.104	0.003	0.003	0.000	0.000	0.000	0.000
140	A	201	SER	0	-0.106	-0.045	62.209	0.001	0.001	0.000	0.000	0.000	0.000
141	A	202	ASN	0	-0.086	-0.043	61.574	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	203	GLN	0	-0.047	-0.027	59.233	0.000	0.000	0.000	0.000	0.000	0.000
143	A	204	ALA	0	-0.011	0.006	54.528	0.000	0.000	0.000	0.000	0.000	0.000
144	A	205	THR	0	0.077	0.055	52.698	0.001	0.001	0.000	0.000	0.000	0.000
145	A	206	GLN	0	-0.054	-0.054	47.134	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	207	TYR	0	0.003	0.003	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	208	ARG	1	0.849	0.932	45.462	0.009	0.009	0.000	0.000	0.000	0.000
148	A	209	TYR	0	0.003	0.018	47.429	0.001	0.001	0.000	0.000	0.000	0.000
149	A	210	PRO	0	0.007	-0.004	44.581	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	211	PHE	0	-0.006	-0.007	40.393	0.000	0.000	0.000	0.000	0.000	0.000
151	A	212	VAL	0	0.012	0.002	43.863	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	213	TYR	0	-0.034	-0.077	42.933	0.002	0.002	0.000	0.000	0.000	0.000
153	A	214	ASP	-1	-0.823	-0.919	44.271	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	215	SER	0	0.054	-0.005	42.186	0.001	0.001	0.000	0.000	0.000	0.000
155	A	216	LYS	1	0.895	0.957	44.357	0.046	0.046	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.897	0.939	46.986	0.030	0.030	0.000	0.000	0.000	0.000
157	A	218	ARG	1	0.886	0.967	45.854	0.046	0.046	0.000	0.000	0.000	0.000
158	A	219	LEU	0	-0.027	-0.003	48.716	0.002	0.002	0.000	0.000	0.000	0.000
159	A	221	TYR	0	-0.003	-0.004	48.256	0.002	0.002	0.000	0.000	0.000	0.000
160	A	222	ILE	0	0.002	-0.010	48.296	0.000	0.000	0.000	0.000	0.000	0.000
161	A	223	LEU	0	-0.015	-0.005	47.456	0.001	0.001	0.000	0.000	0.000	0.000
162	A	224	SER	0	0.024	0.004	50.579	0.001	0.001	0.000	0.000	0.000	0.000
163	A	225	VAL	0	-0.023	0.007	50.914	0.001	0.001	0.000	0.000	0.000	0.000
164	A	226	SER	0	0.000	-0.020	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	227	MET	0	-0.023	0.001	47.149	0.001	0.001	0.000	0.000	0.000	0.000
166	A	228	GLN	0	-0.001	-0.020	42.597	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	229	ARG	1	0.897	0.929	41.867	0.007	0.007	0.000	0.000	0.000	0.000
168	A	230	MET	0	-0.059	0.000	47.542	0.002	0.002	0.000	0.000	0.000	0.000
169	A	231	GLU	-1	-0.830	-0.926	47.836	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	232	GLY	0	0.030	0.000	51.284	0.001	0.001	0.000	0.000	0.000	0.000
171	A	233	SER	0	0.067	0.037	54.072	0.000	0.000	0.000	0.000	0.000	0.000
172	A	234	LYS	1	0.890	0.945	55.225	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	235	TYR	0	-0.069	-0.048	54.773	0.001	0.001	0.000	0.000	0.000	0.000
174	A	236	CYS	0	-0.033	-0.010	52.485	0.000	0.000	0.000	0.000	0.000	0.000
175	A	237	SER	0	-0.045	0.001	57.332	0.000	0.000	0.000	0.000	0.000	0.000
176	A	238	THR	0	0.019	-0.005	54.434	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	239	ASN	0	-0.013	-0.034	56.818	0.000	0.000	0.000	0.000	0.000	0.000
178	A	240	ASP	-1	-0.857	-0.931	59.191	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	241	ASP	-1	-0.942	-0.932	59.983	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	242	PRO	0	-0.040	-0.057	59.428	0.000	0.000	0.000	0.000	0.000	0.000
181	A	243	VAL	0	0.031	0.017	62.706	0.000	0.000	0.000	0.000	0.000	0.000
182	A	244	ASN	0	-0.003	0.007	65.490	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	245	LEU	0	-0.005	-0.005	60.259	0.001	0.001	0.000	0.000	0.000	0.000
184	A	246	THR	0	-0.003	-0.015	61.353	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	247	TRP	0	0.023	0.009	55.409	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	248	TYR	0	-0.008	0.012	54.036	0.001	0.001	0.000	0.000	0.000	0.000
187	A	250	PHE	0	0.021	-0.006	49.001	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	251	GLU	-1	-0.819	-0.910	45.499	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	252	PRO	0	-0.045	0.002	41.732	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	253	GLN	0	-0.054	-0.016	41.933	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	254	LYS	1	0.925	0.983	34.350	0.039	0.039	0.000	0.000	0.000	0.000
192	A	255	SER	0	0.032	0.036	40.254	0.000	0.000	0.000	0.000	0.000	0.000
193	A	256	PRO	0	0.050	0.019	38.575	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	257	THR	0	-0.034	-0.032	39.626	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	258	ALA	0	-0.003	0.008	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	259	ASN	0	-0.005	-0.021	42.822	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	260	HIS	0	-0.020	-0.020	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	261	ASN	0	-0.089	-0.039	40.467	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	262	LEU	0	0.001	0.019	42.507	0.001	0.001	0.000	0.000	0.000	0.000
200	A	263	ILE	0	0.001	0.003	38.450	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	264	PHE	0	0.040	0.029	40.270	0.002	0.002	0.000	0.000	0.000	0.000
202	A	265	GLY	0	0.044	0.013	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	266	SER	0	0.008	0.010	39.033	0.002	0.002	0.000	0.000	0.000	0.000
204	A	267	ALA	0	0.055	0.017	40.903	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	268	TYR	0	-0.087	-0.111	39.521	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	269	VAL	0	-0.022	0.005	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	270	GLY	0	-0.045	-0.036	38.039	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	271	LYS	1	0.895	0.953	38.690	0.010	0.010	0.000	0.000	0.000	0.000
209	A	272	ASP	-1	-0.900	-0.950	35.819	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	273	PRO	0	-0.041	-0.012	36.354	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	274	ASP	-1	-0.787	-0.915	35.285	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	275	ALA	0	-0.042	-0.013	32.192	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	276	PHE	0	0.028	-0.016	30.983	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	277	LEU	0	0.004	0.001	31.091	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	278	THR	0	-0.011	-0.007	26.911	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	279	LYS	1	0.901	0.955	26.177	0.043	0.043	0.000	0.000	0.000	0.000
217	A	281	PRO	0	-0.008	0.021	25.959	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	282	ASN	0	-0.001	-0.011	27.678	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	283	GLN	0	0.017	0.026	27.171	0.007	0.007	0.000	0.000	0.000	0.000
220	A	284	ALA	0	-0.012	-0.003	27.177	0.002	0.002	0.000	0.000	0.000	0.000
221	A	285	LEU	0	0.024	0.004	19.890	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	286	LYS	1	0.953	0.972	23.800	0.152	0.152	0.000	0.000	0.000	0.000
223	A	287	GLY	0	-0.027	-0.010	21.472	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	288	TYR	0	0.018	0.007	15.155	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	289	ARG	1	0.773	0.913	18.488	0.146	0.146	0.000	0.000	0.000	0.000
226	A	290	PHE	0	0.023	0.009	17.847	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	291	GLY	0	0.038	0.007	16.509	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	292	HIS	0	-0.051	-0.031	16.002	0.014	0.014	0.000	0.000	0.000	0.000
229	A	293	TRP	0	-0.016	-0.008	6.050	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	294	THR	0	0.021	-0.001	12.665	0.005	0.005	0.000	0.000	0.000	0.000
231	A	295	ASN	0	-0.038	-0.011	12.012	0.028	0.028	0.000	0.000	0.000	0.000
232	A	296	GLY	0	0.012	0.003	7.916	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	297	ARG	1	0.738	0.826	7.013	0.135	0.135	0.000	0.000	0.000	0.000
234	A	298	CYS	0	-0.127	-0.075	9.279	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	299	HIS	1	0.858	0.961	11.767	-0.177	-0.177	0.000	0.000	0.000	0.000
236	A	300	ASP	-1	-0.709	-0.853	15.219	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	301	TYR	0	0.019	-0.049	17.822	0.009	0.009	0.000	0.000	0.000	0.000
238	A	302	THR	0	-0.134	-0.061	20.939	0.009	0.009	0.000	0.000	0.000	0.000
239	A	303	GLU	-1	-0.806	-0.879	16.697	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	304	LEU	0	-0.067	-0.025	18.174	0.017	0.017	0.000	0.000	0.000	0.000
241	A	305	ALA	0	0.014	-0.004	21.771	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	306	ASP	-1	-0.890	-0.934	24.762	0.047	0.047	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.050	-0.023	23.571	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	308	TRP	0	-0.029	-0.011	26.561	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	309	ILE	0	0.013	-0.001	25.989	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	310	GLU	-1	-0.869	-0.937	29.749	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	311	ALA	0	-0.038	-0.042	32.224	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	312	VAL	0	-0.033	-0.004	32.256	0.003	0.003	0.000	0.000	0.000	0.000
249	A	313	ASP	-1	-0.897	-0.943	34.811	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	314	SER	0	-0.035	-0.033	34.845	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	315	LYS	1	0.918	0.957	29.774	0.107	0.107	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.035	0.014	32.318	0.003	0.003	0.000	0.000	0.000	0.000
253	A	317	GLN	0	0.013	-0.007	35.131	0.005	0.005	0.000	0.000	0.000	0.000
254	A	318	CYS	0	-0.083	-0.010	28.621	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	319	TRP	0	-0.033	-0.035	31.469	0.005	0.005	0.000	0.000	0.000	0.000
256	A	320	VAL	0	0.020	0.015	32.507	0.003	0.003	0.000	0.000	0.000	0.000
257	A	321	LYS	1	0.922	0.974	33.278	0.034	0.034	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.050	-0.002	29.263	0.005	0.005	0.000	0.000	0.000	0.000
259	A	323	PHE	0	0.023	-0.007	31.980	0.004	0.004	0.000	0.000	0.000	0.000
260	A	324	THR	0	-0.040	-0.027	35.164	0.003	0.003	0.000	0.000	0.000	0.000
261	A	325	ASN	0	-0.064	-0.036	32.624	0.006	0.006	0.000	0.000	0.000	0.000
262	A	326	ASP	-1	-0.852	-0.940	36.136	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	327	GLU	-1	-0.909	-0.954	32.810	0.015	0.015	0.000	0.000	0.000	0.000
264	A	328	VAL	0	-0.027	0.021	33.020	0.003	0.003	0.000	0.000	0.000	0.000
265	A	329	ALA	0	-0.008	0.008	32.248	0.002	0.002	0.000	0.000	0.000	0.000
266	A	330	SER	0	-0.032	-0.033	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	331	ASP	-1	-0.675	-0.836	37.929	0.006	0.006	0.000	0.000	0.000	0.000
268	A	332	GLN	0	0.016	0.009	40.562	0.002	0.002	0.000	0.000	0.000	0.000
269	A	333	PRO	0	0.003	0.020	43.100	0.001	0.001	0.000	0.000	0.000	0.000
270	A	334	ARG	1	0.984	0.977	39.795	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	335	THR	0	-0.039	-0.048	47.012	0.001	0.001	0.000	0.000	0.000	0.000
272	A	336	TYR	0	-0.016	-0.004	46.944	0.000	0.000	0.000	0.000	0.000	0.000
273	A	337	PRO	0	0.012	0.027	52.445	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	338	LEU	0	0.028	0.033	49.695	0.001	0.001	0.000	0.000	0.000	0.000
275	A	339	THR	0	-0.034	-0.010	53.332	0.000	0.000	0.000	0.000	0.000	0.000
276	A	340	SER	0	-0.076	-0.045	55.897	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	341	GLN	0	-0.007	-0.020	57.614	0.001	0.001	0.000	0.000	0.000	0.000
278	A	342	HIS	0	0.023	0.017	53.270	0.000	0.000	0.000	0.000	0.000	0.000
279	A	343	SER	0	0.019	0.018	58.642	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	344	TRP	0	0.019	-0.004	59.960	0.000	0.000	0.000	0.000	0.000	0.000
281	A	345	ASN	0	-0.104	-0.040	60.742	0.000	0.000	0.000	0.000	0.000	0.000
282	A	346	ASP	-1	-0.871	-0.930	57.011	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	347	TRP	0	0.042	0.003	54.445	0.000	0.000	0.000	0.000	0.000	0.000
284	A	348	TRP	0	-0.020	-0.017	51.243	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	349	PRO	0	0.001	0.000	47.979	0.001	0.001	0.000	0.000	0.000	0.000
286	A	350	VAL	0	-0.010	0.002	50.831	0.000	0.000	0.000	0.000	0.000	0.000
287	A	351	HIS	0	-0.038	-0.005	47.087	0.001	0.001	0.000	0.000	0.000	0.000
288	A	352	GLU	-1	-0.883	-0.967	48.773	0.006	0.006	0.000	0.000	0.000	0.000
289	A	353	LYS	1	0.904	0.942	47.649	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	354	ASP	-1	-0.944	-0.980	45.533	0.017	0.017	0.000	0.000	0.000	0.000
291	A	355	GLN	0	0.045	0.049	44.327	0.000	0.000	0.000	0.000	0.000	0.000
292	A	356	PRO	0	-0.032	-0.016	40.095	0.001	0.001	0.000	0.000	0.000	0.000
293	A	357	HIS	0	0.039	0.012	37.985	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	358	SER	0	-0.039	-0.012	34.579	0.003	0.003	0.000	0.000	0.000	0.000
295	A	359	GLY	0	0.030	0.015	33.571	0.003	0.003	0.000	0.000	0.000	0.000
296	A	360	GLY	0	-0.016	-0.017	31.319	0.000	0.000	0.000	0.000	0.000	0.000
297	A	361	ASP	-1	-0.872	-0.947	29.198	0.029	0.029	0.000	0.000	0.000	0.000
298	A	362	GLY	0	-0.009	-0.031	29.479	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	363	ARG	1	0.739	0.887	28.681	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	364	ASN	0	0.006	0.003	28.235	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	365	TYR	0	0.011	0.014	24.503	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	366	GLY	0	0.083	0.011	25.481	0.007	0.007	0.000	0.000	0.000	0.000
303	A	367	PHE	0	-0.053	-0.018	21.390	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	368	PHE	0	0.003	0.000	25.660	0.007	0.007	0.000	0.000	0.000	0.000
305	A	369	TYR	0	0.014	-0.005	24.364	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	370	PHE	0	-0.007	0.005	25.843	0.009	0.009	0.000	0.000	0.000	0.000
307	A	371	ASP	-1	-0.809	-0.897	25.943	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	372	SER	0	0.068	0.024	26.692	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	373	ASN	0	-0.084	-0.051	27.541	0.002	0.002	0.000	0.000	0.000	0.000
310	A	374	GLY	0	0.041	0.028	29.512	0.002	0.002	0.000	0.000	0.000	0.000
311	A	375	LYS	1	0.823	0.906	30.714	0.053	0.053	0.000	0.000	0.000	0.000
312	A	376	GLY	0	0.041	0.023	30.639	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	377	LYS	1	0.933	0.963	29.051	0.051	0.051	0.000	0.000	0.000	0.000
314	A	379	ALA	0	0.019	0.021	24.799	0.007	0.007	0.000	0.000	0.000	0.000
315	A	380	LEU	0	-0.001	0.018	26.410	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	381	SER	0	0.027	0.004	24.035	0.010	0.010	0.000	0.000	0.000	0.000
317	A	382	HIS	0	0.043	0.020	26.059	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	383	LYS	1	0.919	0.974	19.427	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	384	ALA	0	0.022	0.025	21.957	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	385	PRO	0	-0.037	0.007	18.576	0.014	0.014	0.000	0.000	0.000	0.000
321	A	386	ASP	-1	-0.774	-0.889	14.825	0.096	0.096	0.000	0.000	0.000	0.000
322	A	388	LEU	0	0.000	0.013	13.133	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	389	VAL	0	0.037	0.032	13.107	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	390	SER	0	-0.023	-0.016	14.331	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	391	ASP	-1	-0.815	-0.920	16.237	-0.171	-0.171	0.000	0.000	0.000	0.000
326	A	392	SER	0	-0.007	-0.017	19.636	0.018	0.018	0.000	0.000	0.000	0.000
327	A	393	LYS	1	0.881	0.935	22.362	0.186	0.186	0.000	0.000	0.000	0.000
328	A	394	ALA	0	0.008	0.034	22.095	0.016	0.016	0.000	0.000	0.000	0.000
329	A	395	VAL	0	-0.036	-0.019	24.117	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	396	SER	0	-0.017	-0.020	22.012	0.016	0.016	0.000	0.000	0.000	0.000
331	A	397	TYR	0	-0.003	-0.010	24.569	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	398	THR	0	0.054	0.015	26.137	0.006	0.006	0.000	0.000	0.000	0.000
333	A	399	ALA	0	0.010	0.019	28.548	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	400	LEU	0	0.002	-0.013	29.717	0.001	0.001	0.000	0.000	0.000	0.000
335	A	401	GLY	0	0.052	0.053	30.689	0.000	0.000	0.000	0.000	0.000	0.000
336	A	402	SER	0	-0.039	-0.032	31.708	0.003	0.003	0.000	0.000	0.000	0.000
337	A	403	LEU	0	-0.019	-0.009	31.844	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	404	SER	0	-0.005	-0.007	32.022	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	405	GLU	-1	-0.815	-0.918	27.954	-0.117	-0.117	0.000	0.000	0.000	0.000
340	A	406	GLU	-1	-0.937	-0.968	28.167	-0.120	-0.120	0.000	0.000	0.000	0.000
341	A	407	THR	0	-0.026	-0.017	29.841	0.006	0.006	0.000	0.000	0.000	0.000
342	A	408	PRO	0	0.005	0.025	31.877	0.001	0.001	0.000	0.000	0.000	0.000
343	A	409	ASP	-1	-0.887	-0.965	35.491	-0.071	-0.071	0.000	0.000	0.000	0.000
344	A	410	ILE	0	0.008	0.001	37.903	0.004	0.004	0.000	0.000	0.000	0.000
345	A	411	ILE	0	-0.037	-0.051	32.581	0.005	0.005	0.000	0.000	0.000	0.000
346	A	412	ILE	0	0.004	0.026	34.232	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	413	PRO	0	-0.039	0.000	34.857	0.004	0.004	0.000	0.000	0.000	0.000
348	A	414	SER	0	0.045	0.005	37.789	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	415	ASN	0	-0.038	-0.011	36.310	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	424	ASP	-1	-0.936	-0.987	22.088	-0.138	-0.138	0.000	0.000	0.000	0.000
351	A	425	GLU	-1	-0.909	-0.971	20.388	-0.257	-0.257	0.000	0.000	0.000	0.000
352	A	426	ALA	0	0.019	0.020	17.535	-0.027	-0.027	0.000	0.000	0.000	0.000
353	A	427	LEU	0	-0.071	-0.030	15.773	-0.041	-0.041	0.000	0.000	0.000	0.000
354	A	428	GLN	0	-0.035	-0.005	16.472	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	429	CYS	0	-0.039	0.014	9.544	0.150	0.150	0.000	0.000	0.000	0.000
356	A	430	ARG	1	0.979	0.977	14.560	0.417	0.417	0.000	0.000	0.000	0.000
357	A	431	SER	0	0.058	0.011	13.143	-0.056	-0.056	0.000	0.000	0.000	0.000
358	A	432	SER	0	-0.045	-0.029	12.606	-0.111	-0.111	0.000	0.000	0.000	0.000
359	A	433	GLU	-1	-0.930	-0.960	12.740	-0.445	-0.445	0.000	0.000	0.000	0.000
360	A	434	PHE	0	-0.078	-0.017	7.695	-0.110	-0.110	0.000	0.000	0.000	0.000
361	A	435	PRO	0	-0.002	0.005	5.910	0.077	0.077	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.925	-0.974	6.975	-1.663	-1.663	0.000	0.000	0.000	0.000
363	A	437	THR	0	-0.040	-0.028	2.239	-9.482	-7.466	3.073	-1.944	-3.144	-0.017
364	A	438	PHE	0	-0.026	-0.027	3.325	1.921	2.437	0.007	-0.157	-0.365	0.000
365	A	439	GLY	0	0.012	0.029	2.715	-3.935	-1.893	0.382	-1.118	-1.305	-0.011
366	A	440	SER	0	-0.012	-0.021	4.022	-0.229	-0.001	-0.001	-0.022	-0.207	0.000
367	A	441	CYS	0	-0.050	-0.004	6.133	-0.138	-0.138	0.000	0.000	0.000	0.000
368	A	442	ASP	-1	-0.792	-0.897	9.713	0.252	0.252	0.000	0.000	0.000	0.000
369	A	443	VAL	0	0.045	-0.006	11.796	-0.052	-0.052	0.000	0.000	0.000	0.000
370	A	444	GLN	0	-0.059	-0.019	14.635	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	445	ALA	0	-0.001	-0.001	15.512	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	473	CYS	0	-0.163	-0.064	14.663	-0.033	-0.033	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.902	0.962	13.252	0.099	0.099	0.000	0.000	0.000	0.000
374	A	448	ARG	1	0.951	0.979	7.647	0.659	0.659	0.000	0.000	0.000	0.000
375	A	449	GLN	0	0.074	0.029	6.040	0.071	0.071	0.000	0.000	0.000	0.000
376	A	450	LYS	1	0.925	0.967	6.674	0.609	0.609	0.000	0.000	0.000	0.000
377	A	451	THR	0	-0.005	-0.009	5.262	0.447	0.447	0.000	0.000	0.000	0.000
378	A	452	SER	0	0.020	0.009	6.970	-0.542	-0.542	0.000	0.000	0.000	0.000
379	A	454	VAL	0	-0.012	0.005	12.916	0.045	0.045	0.000	0.000	0.000	0.000
380	A	455	GLY	0	-0.011	-0.008	15.880	0.043	0.043	0.000	0.000	0.000	0.000
381	A	456	GLY	0	0.006	0.004	18.039	0.033	0.033	0.000	0.000	0.000	0.000
382	A	457	GLN	0	0.038	0.012	16.712	0.032	0.032	0.000	0.000	0.000	0.000
383	A	458	ILE	0	0.003	0.006	10.657	-0.066	-0.066	0.000	0.000	0.000	0.000
384	A	459	GLN	0	-0.021	-0.021	11.928	0.065	0.065	0.000	0.000	0.000	0.000
385	A	460	SER	0	-0.014	-0.007	9.995	-0.179	-0.179	0.000	0.000	0.000	0.000
386	A	461	THR	0	0.007	0.006	10.402	0.093	0.093	0.000	0.000	0.000	0.000
387	A	462	SER	0	0.066	0.040	10.382	0.015	0.015	0.000	0.000	0.000	0.000
388	A	463	VAL	0	-0.056	-0.026	10.515	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	464	ASP	-1	-0.875	-0.943	12.814	-0.153	-0.153	0.000	0.000	0.000	0.000
390	A	466	THR	0	-0.036	-0.042	10.997	0.016	0.016	0.000	0.000	0.000	0.000
391	A	467	ALA	0	0.017	-0.011	13.272	0.037	0.037	0.000	0.000	0.000	0.000
392	A	468	GLU	-1	-0.921	-0.957	13.536	0.195	0.195	0.000	0.000	0.000	0.000
393	A	469	GLU	-1	-0.835	-0.925	8.311	-0.071	-0.071	0.000	0.000	0.000	0.000
394	A	470	GLN	0	-0.027	-0.023	13.094	0.037	0.037	0.000	0.000	0.000	0.000
395	A	471	ASN	0	-0.062	-0.010	16.204	-0.024	-0.024	0.000	0.000	0.000	0.000
396	A	472	ASP	-1	-0.895	-0.932	14.824	0.298	0.298	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:THR)