FMO DATABASE

FMODB ID: 22K9R

Calculation Name: 5E4V-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4V

Chain ID: A

ChEMBL ID:

UniProt ID: Q89933

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6455065.325566
FMO2-HF: Nuclear repulsion	6293784.95403
FMO2-HF: Total energy	-161280.371537
FMO2-MP2: Total energy	-161748.792374

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:11:ACE )

Summations of interaction energy for fragment #1(A:11:ACE )

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.
0.903	1.837	-0.006	-0.424	-0.503	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	13	LYS	1	0.950	0.999	3.814	1.151	2.085	-0.006	-0.424	-0.503	-0.001
4	A	14	HIS	0	0.023	0.021	5.577	0.408	0.408	0.000	0.000	0.000	0.000
5	A	15	ILE	0	-0.002	-0.001	7.365	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	16	ILE	0	-0.015	0.005	9.596	0.085	0.085	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.014	-0.009	12.063	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.006	0.007	14.996	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	19	PRO	0	-0.035	-0.003	18.603	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	20	ILE	0	-0.014	-0.010	21.501	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	21	PRO	0	0.013	-0.016	24.399	0.005	0.005	0.000	0.000	0.000	0.000
12	A	22	GLY	0	0.046	0.039	27.236	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.858	-0.927	28.136	0.031	0.031	0.000	0.000	0.000	0.000
14	A	24	SER	0	-0.014	-0.016	31.839	0.001	0.001	0.000	0.000	0.000	0.000
15	A	25	SER	0	-0.048	0.002	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	26	ILE	0	0.041	0.001	34.514	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	THR	0	0.029	0.021	35.580	0.001	0.001	0.000	0.000	0.000	0.000
18	A	28	THR	0	-0.003	-0.009	30.067	0.004	0.004	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.837	0.925	30.829	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.006	0.005	31.368	0.004	0.004	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.835	0.912	31.442	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.006	0.001	25.078	0.006	0.006	0.000	0.000	0.000	0.000
23	A	33	LEU	0	0.011	0.003	28.368	0.005	0.005	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.730	-0.861	29.876	0.058	0.058	0.000	0.000	0.000	0.000
25	A	35	ARG	1	0.883	0.934	27.607	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.012	0.010	23.451	0.009	0.009	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.002	0.005	26.588	0.004	0.004	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.801	0.881	28.837	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	39	LEU	0	-0.062	-0.021	21.391	0.005	0.005	0.000	0.000	0.000	0.000
30	A	40	ILE	0	-0.003	-0.020	24.124	0.007	0.007	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.018	0.003	25.467	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.013	-0.003	24.827	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	PRO	0	-0.037	-0.020	24.872	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.833	-0.939	23.268	0.143	0.143	0.000	0.000	0.000	0.000
35	A	45	VAL	0	-0.058	-0.001	19.576	0.023	0.023	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.002	0.000	14.494	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.081	0.016	16.705	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.035	0.008	12.099	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.894	0.967	14.546	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	50	LEU	0	0.020	0.017	16.697	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	51	THR	0	-0.045	-0.024	16.813	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.064	0.025	17.395	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.000	-0.012	18.243	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.013	-0.011	21.609	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.005	0.006	18.612	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.027	0.012	21.999	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	57	ILE	0	-0.020	-0.027	23.460	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.045	-0.028	24.517	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	59	SER	0	0.018	0.008	24.505	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.043	-0.027	27.199	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	61	PHE	0	-0.028	-0.007	29.740	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	VAL	0	0.004	0.021	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.876	-0.946	31.750	0.013	0.013	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.008	0.003	28.552	0.002	0.002	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.027	0.008	26.159	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	66	GLY	0	0.054	0.015	23.379	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	67	GLN	0	0.015	0.009	23.559	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	68	LEU	0	0.004	0.010	25.282	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	69	ILE	0	0.013	0.003	20.289	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	70	GLN	0	-0.032	-0.024	20.554	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.826	0.914	21.852	0.019	0.019	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.036	-0.016	23.680	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.101	-0.039	18.980	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.901	-0.948	20.333	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	75	ASP	-1	-0.841	-0.949	15.513	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.045	-0.008	15.531	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.885	-0.949	11.632	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.059	-0.038	10.311	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	79	SER	0	-0.044	-0.031	10.615	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.021	0.015	12.034	0.062	0.062	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.818	0.911	12.748	-0.194	-0.194	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.016	0.001	14.930	0.019	0.019	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.030	-0.018	17.085	0.010	0.010	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.906	-0.954	19.982	0.028	0.028	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.030	-0.008	23.420	0.009	0.009	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.004	-0.003	25.608	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.000	-0.017	29.099	0.004	0.004	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.018	-0.008	30.331	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.958	-0.970	32.311	0.047	0.047	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.033	-0.024	32.292	0.001	0.001	0.000	0.000	0.000	0.000
81	A	91	SER	0	-0.046	-0.005	28.768	0.003	0.003	0.000	0.000	0.000	0.000
82	A	92	GLN	0	-0.033	-0.011	29.508	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.061	-0.035	27.563	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	94	GLY	0	0.006	0.015	29.862	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	95	LEU	0	-0.047	-0.044	27.364	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	96	THR	0	0.056	-0.001	25.513	0.011	0.011	0.000	0.000	0.000	0.000
87	A	97	PHE	0	-0.008	0.020	20.736	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.005	0.025	23.394	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	99	SER	0	0.106	0.062	22.084	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.934	0.912	23.112	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.078	-0.023	23.959	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	THR	0	0.001	-0.015	23.390	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	ASN	0	-0.025	-0.010	23.608	0.002	0.002	0.000	0.000	0.000	0.000
94	A	104	MET	0	-0.036	0.005	20.129	0.011	0.011	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.735	-0.871	22.807	0.091	0.091	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.890	-0.925	21.886	0.139	0.139	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.871	-0.919	16.877	0.199	0.199	0.000	0.000	0.000	0.000
98	A	108	ALA	0	-0.022	-0.017	20.166	0.005	0.005	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.730	-0.875	23.068	0.102	0.102	0.000	0.000	0.000	0.000
100	A	110	GLN	0	-0.098	-0.068	19.177	0.017	0.017	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.073	-0.026	17.694	0.014	0.014	0.000	0.000	0.000	0.000
102	A	112	PHE	0	-0.054	-0.035	20.771	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	113	SER	0	0.059	0.043	23.032	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	114	NME	0	-0.046	-0.020	25.193	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	120	ACE	0	-0.001	-0.008	35.387	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	ASH	0	0.001	-0.013	35.830	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	122	GLN	0	0.067	-0.025	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	123	SER	0	0.018	0.039	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.815	0.918	26.371	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	125	PHE	0	-0.003	0.036	28.887	0.003	0.003	0.000	0.000	0.000	0.000
111	A	126	GLY	0	-0.014	0.015	30.443	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	127	TRP	0	0.040	0.007	31.825	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	PHE	0	0.044	0.010	34.169	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.953	-0.982	37.361	0.028	0.028	0.000	0.000	0.000	0.000
115	A	130	ASN	0	0.024	0.024	40.095	0.001	0.001	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.828	0.897	37.525	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	132	GLU	-1	-0.916	-0.960	42.081	0.027	0.027	0.000	0.000	0.000	0.000
118	A	133	ILE	0	-0.069	-0.007	38.631	0.000	0.000	0.000	0.000	0.000	0.000
119	A	134	SER	0	-0.010	-0.013	39.726	0.002	0.002	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.921	-0.986	36.626	0.044	0.044	0.000	0.000	0.000	0.000
121	A	136	ILE	0	-0.033	-0.005	33.276	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	137	GLU	-1	-0.845	-0.913	35.458	0.043	0.043	0.000	0.000	0.000	0.000
123	A	138	VAL	0	-0.014	-0.012	37.075	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	139	GLN	0	0.004	-0.005	38.618	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.875	-0.926	41.064	0.018	0.018	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.046	-0.002	40.145	0.001	0.001	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.781	-0.849	40.739	0.011	0.011	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.037	0.023	42.417	0.000	0.000	0.000	0.000	0.000	0.000
129	A	144	PHE	0	0.014	0.007	32.652	0.002	0.002	0.000	0.000	0.000	0.000
130	A	145	ASN	0	0.009	-0.013	37.556	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	MET	0	0.002	0.018	39.009	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	147	ILE	0	0.016	0.031	36.054	0.000	0.000	0.000	0.000	0.000	0.000
133	A	148	LEU	0	0.015	0.018	31.699	0.000	0.000	0.000	0.000	0.000	0.000
134	A	149	GLY	0	0.042	0.005	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.027	-0.024	36.931	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ILE	0	-0.002	-0.003	31.762	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.004	0.000	30.585	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.013	0.012	33.134	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	154	GLN	0	-0.070	-0.040	34.246	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	ILE	0	0.021	0.007	28.248	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	TRP	0	0.056	0.019	29.329	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	157	VAL	0	-0.020	-0.010	32.140	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.064	-0.024	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	159	LEU	0	0.037	0.023	27.544	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.044	0.014	30.393	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	161	LYS	1	0.771	0.889	33.111	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	162	ALA	0	-0.030	-0.020	29.276	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	163	VAL	0	-0.016	-0.015	30.495	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	164	THR	0	-0.044	-0.019	32.590	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.010	0.013	34.361	0.000	0.000	0.000	0.000	0.000	0.000
151	A	166	PRO	0	-0.094	-0.039	35.294	0.002	0.002	0.000	0.000	0.000	0.000
152	A	167	ASP	-1	-0.825	-0.929	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.014	-0.004	39.284	0.001	0.001	0.000	0.000	0.000	0.000
154	A	169	ALA	0	0.001	0.007	41.400	0.002	0.002	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.068	0.036	39.281	0.000	0.000	0.000	0.000	0.000	0.000
156	A	171	ASP	-1	-0.817	-0.919	38.060	0.015	0.015	0.000	0.000	0.000	0.000
157	A	172	SER	0	-0.067	-0.026	40.026	0.001	0.001	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.881	-0.939	43.292	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.039	0.029	37.802	0.000	0.000	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.953	0.985	38.493	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.955	0.982	42.124	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	177	TRP	0	0.046	0.022	43.554	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	ILE	0	0.008	0.004	38.984	0.000	0.000	0.000	0.000	0.000	0.000
164	A	179	LYS	1	0.841	0.945	43.300	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	180	TYR	0	-0.053	-0.055	45.800	0.001	0.001	0.000	0.000	0.000	0.000
166	A	181	THR	0	0.028	0.021	45.651	0.000	0.000	0.000	0.000	0.000	0.000
167	A	182	GLN	0	0.053	0.046	42.228	0.001	0.001	0.000	0.000	0.000	0.000
168	A	183	GLN	0	-0.081	-0.037	45.437	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	ARG	1	0.934	0.954	46.707	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	185	ARG	1	0.832	0.881	41.950	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	186	VAL	0	0.044	0.027	40.450	0.001	0.001	0.000	0.000	0.000	0.000
172	A	187	VAL	0	-0.033	-0.026	42.113	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.016	-0.001	42.114	0.001	0.001	0.000	0.000	0.000	0.000
174	A	189	GLU	-1	-0.928	-0.962	42.836	0.023	0.023	0.000	0.000	0.000	0.000
175	A	190	PHE	0	0.015	0.010	38.330	0.002	0.002	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.940	0.991	37.635	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.006	-0.008	32.653	0.002	0.002	0.000	0.000	0.000	0.000
178	A	193	GLU	-1	-0.825	-0.914	34.769	0.044	0.044	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.934	0.960	32.808	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	195	LYS	1	0.846	0.912	31.256	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	196	TRP	0	0.022	0.014	28.799	0.001	0.001	0.000	0.000	0.000	0.000
182	A	197	LEU	0	0.003	-0.003	29.208	0.002	0.002	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.889	-0.953	29.500	0.034	0.034	0.000	0.000	0.000	0.000
184	A	199	VAL	0	0.008	0.025	24.100	0.000	0.000	0.000	0.000	0.000	0.000
185	A	200	VAL	0	0.017	0.011	24.660	0.001	0.001	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.891	0.951	25.555	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	202	ASN	0	-0.015	-0.007	23.820	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.877	0.954	16.125	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	204	ILE	0	0.005	-0.003	21.315	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	205	ALA	0	-0.044	-0.021	23.324	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.944	-0.990	19.194	0.057	0.057	0.000	0.000	0.000	0.000
192	A	207	ASP	-1	-0.797	-0.899	16.451	0.024	0.024	0.000	0.000	0.000	0.000
193	A	208	LEU	0	0.032	-0.001	17.074	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	209	SER	0	0.041	0.029	15.206	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	LEU	0	-0.033	-0.009	17.631	0.000	0.000	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.839	0.925	20.450	0.022	0.022	0.000	0.000	0.000	0.000
197	A	212	ARG	1	0.934	0.976	17.461	0.132	0.132	0.000	0.000	0.000	0.000
198	A	213	PHE	0	0.004	0.009	20.820	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	MET	0	-0.023	-0.014	22.588	0.004	0.004	0.000	0.000	0.000	0.000
200	A	215	VAL	0	0.046	0.017	25.402	0.001	0.001	0.000	0.000	0.000	0.000
201	A	216	ALA	0	0.009	0.012	24.275	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	LEU	0	-0.004	-0.004	26.296	0.002	0.002	0.000	0.000	0.000	0.000
203	A	218	ILE	0	0.003	0.014	28.363	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	LEU	0	-0.052	-0.028	28.086	0.001	0.001	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.857	-0.934	29.172	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	221	ILE	0	-0.004	-0.007	31.194	0.002	0.002	0.000	0.000	0.000	0.000
207	A	222	LYS	1	0.903	0.953	33.990	0.026	0.026	0.000	0.000	0.000	0.000
208	A	223	ARG	1	0.873	0.950	29.696	0.048	0.048	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.026	-0.005	34.958	0.000	0.000	0.000	0.000	0.000	0.000
210	A	225	PRO	0	-0.050	-0.013	36.935	0.001	0.001	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.010	0.004	40.181	0.001	0.001	0.000	0.000	0.000	0.000
212	A	227	ASN	0	-0.035	-0.028	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	228	LYS	1	0.986	1.002	38.680	0.014	0.014	0.000	0.000	0.000	0.000
214	A	229	PRO	0	0.049	0.024	38.377	0.001	0.001	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.933	0.945	40.245	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	231	ILE	0	-0.004	0.005	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.035	0.017	36.096	0.000	0.000	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.883	-0.937	37.133	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	234	MET	0	-0.058	-0.034	36.611	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	ILE	0	-0.058	-0.021	32.659	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	CYS	0	0.040	0.029	36.067	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	237	ASP	-1	-0.905	-0.946	37.483	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	238	ILE	0	-0.061	-0.031	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	239	ASP	-1	-0.806	-0.927	33.313	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	240	THR	0	-0.114	-0.062	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	241	TYR	0	-0.015	-0.015	38.090	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	242	ILE	0	-0.004	-0.009	32.609	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	VAL	0	-0.074	-0.041	34.259	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	244	GLU	-1	-0.960	-0.977	36.289	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	245	ALA	0	-0.007	-0.006	37.822	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	GLY	0	-0.032	-0.015	35.344	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	LEU	0	-0.020	-0.015	34.958	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.083	0.049	37.994	0.000	0.000	0.000	0.000	0.000	0.000
234	A	249	SER	0	-0.037	-0.028	40.555	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	PHE	0	0.072	0.046	39.046	0.000	0.000	0.000	0.000	0.000	0.000
236	A	251	ILE	0	0.051	0.023	40.629	0.000	0.000	0.000	0.000	0.000	0.000
237	A	252	LEU	0	-0.016	0.006	43.390	0.001	0.001	0.000	0.000	0.000	0.000
238	A	253	THR	0	0.001	-0.037	44.308	0.001	0.001	0.000	0.000	0.000	0.000
239	A	254	ILE	0	-0.031	-0.011	41.852	0.000	0.000	0.000	0.000	0.000	0.000
240	A	255	LYS	1	0.985	1.013	46.221	0.016	0.016	0.000	0.000	0.000	0.000
241	A	256	PHE	0	-0.045	-0.039	48.832	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	GLY	0	-0.017	-0.016	49.451	0.001	0.001	0.000	0.000	0.000	0.000
243	A	258	ILE	0	-0.016	-0.010	46.439	0.000	0.000	0.000	0.000	0.000	0.000
244	A	259	GLU	-1	-0.867	-0.953	48.228	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	260	THR	0	-0.065	-0.023	51.546	0.000	0.000	0.000	0.000	0.000	0.000
246	A	261	MET	0	-0.053	-0.017	53.762	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	TYR	0	-0.009	-0.002	55.369	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	PRO	0	0.055	-0.008	56.505	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	ALA	0	0.007	0.004	56.329	0.000	0.000	0.000	0.000	0.000	0.000
250	A	265	LEU	0	0.002	0.006	51.195	0.000	0.000	0.000	0.000	0.000	0.000
251	A	266	GLY	0	-0.048	-0.016	53.099	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.074	-0.027	54.518	0.000	0.000	0.000	0.000	0.000	0.000
253	A	268	HIS	0	0.048	0.019	51.876	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.915	-0.972	50.943	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	270	PHE	0	-0.010	-0.006	48.969	0.000	0.000	0.000	0.000	0.000	0.000
256	A	271	ALA	0	-0.012	0.005	47.863	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	272	GLY	0	0.024	0.015	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.754	-0.891	43.385	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	274	LEU	0	0.026	0.012	43.255	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	275	SER	0	0.045	0.036	42.596	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	276	THR	0	-0.041	-0.015	38.124	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	277	LEU	0	0.024	-0.008	39.105	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	278	GLU	-1	-0.909	-0.947	40.469	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	279	SER	0	-0.049	-0.028	36.398	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	280	LEU	0	-0.088	-0.037	35.128	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	281	MET	0	0.011	0.004	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	282	ASN	0	0.025	0.017	37.069	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.028	-0.010	30.039	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	284	TYR	0	0.015	-0.014	33.246	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	285	GLN	0	0.002	-0.011	34.505	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	286	GLN	0	-0.067	-0.031	32.098	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	287	MET	0	-0.039	-0.003	26.904	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	288	GLY	0	0.024	0.013	30.933	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.969	-0.989	31.303	-0.054	-0.054	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.010	-0.016	27.152	0.002	0.002	0.000	0.000	0.000	0.000
276	A	291	ALA	0	-0.014	-0.009	30.558	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	PRO	0	-0.006	-0.001	32.706	0.002	0.002	0.000	0.000	0.000	0.000
278	A	293	TYR	0	0.054	0.008	29.261	0.005	0.005	0.000	0.000	0.000	0.000
279	A	294	MET	0	-0.005	0.029	27.864	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	295	VAL	0	-0.018	-0.009	27.995	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	296	ILE	0	-0.021	-0.012	26.993	0.004	0.004	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.018	0.006	23.187	0.003	0.003	0.000	0.000	0.000	0.000
283	A	298	GLU	-1	-0.901	-0.937	22.483	-0.079	-0.079	0.000	0.000	0.000	0.000
284	A	299	ASN	0	0.044	0.019	24.998	0.003	0.003	0.000	0.000	0.000	0.000
285	A	300	SER	0	0.038	0.020	25.409	0.002	0.002	0.000	0.000	0.000	0.000
286	A	301	ILE	0	0.019	0.015	26.282	0.002	0.002	0.000	0.000	0.000	0.000
287	A	302	GLN	0	0.047	0.017	29.427	0.002	0.002	0.000	0.000	0.000	0.000
288	A	303	ASN	0	-0.034	-0.031	30.121	0.003	0.003	0.000	0.000	0.000	0.000
289	A	304	LYS	1	0.910	0.978	30.534	0.052	0.052	0.000	0.000	0.000	0.000
290	A	305	PHE	0	0.016	0.013	32.697	0.000	0.000	0.000	0.000	0.000	0.000
291	A	306	SER	0	-0.020	-0.001	35.524	0.003	0.003	0.000	0.000	0.000	0.000
292	A	307	ALA	0	0.044	0.001	37.293	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	308	GLY	0	-0.035	-0.011	39.207	0.000	0.000	0.000	0.000	0.000	0.000
294	A	309	SER	0	-0.058	-0.050	36.524	0.000	0.000	0.000	0.000	0.000	0.000
295	A	310	TYR	0	-0.075	-0.036	39.169	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	311	PRO	0	0.020	0.023	42.450	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	LEU	0	0.011	0.019	44.876	0.001	0.001	0.000	0.000	0.000	0.000
298	A	313	LEU	0	0.031	0.016	46.265	0.001	0.001	0.000	0.000	0.000	0.000
299	A	314	TRP	0	0.021	0.007	44.829	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	SER	0	0.006	-0.010	46.960	0.001	0.001	0.000	0.000	0.000	0.000
301	A	316	TYR	0	0.030	0.008	49.828	0.001	0.001	0.000	0.000	0.000	0.000
302	A	317	ALA	0	0.002	0.007	48.675	0.001	0.001	0.000	0.000	0.000	0.000
303	A	318	MET	0	-0.058	-0.014	47.662	0.000	0.000	0.000	0.000	0.000	0.000
304	A	319	GLY	0	0.005	-0.010	51.192	0.001	0.001	0.000	0.000	0.000	0.000
305	A	320	VAL	0	-0.064	-0.023	53.593	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	GLY	0	0.057	0.034	52.841	0.000	0.000	0.000	0.000	0.000	0.000
307	A	322	VAL	0	-0.015	-0.008	53.680	0.001	0.001	0.000	0.000	0.000	0.000
308	A	323	GLU	-1	-0.922	-0.913	55.923	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	324	LEU	0	-0.026	-0.006	55.713	0.000	0.000	0.000	0.000	0.000	0.000
310	A	325	GLU	-1	-0.881	-0.953	53.414	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	326	ASN	0	-0.111	-0.035	57.695	0.001	0.001	0.000	0.000	0.000	0.000
312	A	327	SER	0	-0.007	-0.017	55.677	0.000	0.000	0.000	0.000	0.000	0.000
313	A	328	MET	0	-0.007	-0.004	54.259	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	329	GLY	0	-0.015	-0.026	54.640	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	GLY	0	0.052	0.035	50.422	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	LEU	0	-0.041	0.008	48.828	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	ASN	0	0.038	-0.006	45.117	0.001	0.001	0.000	0.000	0.000	0.000
318	A	333	PHE	0	-0.015	-0.001	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	334	GLY	0	0.004	0.018	47.692	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	ARG	1	0.895	0.933	41.087	0.010	0.010	0.000	0.000	0.000	0.000
321	A	336	SER	0	0.016	-0.005	42.878	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	TYR	0	0.016	0.018	40.156	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	PHE	0	0.000	0.009	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	339	ASP	-1	-0.816	-0.915	48.274	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	340	PRO	0	0.015	-0.005	51.297	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	341	ALA	0	0.004	0.003	54.449	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	TYR	0	0.044	0.018	52.301	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	343	PHE	0	-0.010	0.047	52.902	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	ARG	1	0.891	0.932	54.796	0.007	0.007	0.000	0.000	0.000	0.000
330	A	345	LEU	0	-0.010	-0.004	55.598	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	GLY	0	0.052	-0.004	55.611	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	GLN	0	-0.011	-0.056	56.484	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	GLU	-1	-0.836	-0.914	59.229	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	349	MET	0	-0.063	-0.012	57.830	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	VAL	0	0.025	0.027	58.170	0.000	0.000	0.000	0.000	0.000	0.000
336	A	351	ARG	1	0.872	0.922	60.680	0.008	0.008	0.000	0.000	0.000	0.000
337	A	352	ARG	1	0.944	0.966	63.741	0.010	0.010	0.000	0.000	0.000	0.000
338	A	353	SER	0	-0.038	-0.003	61.249	0.000	0.000	0.000	0.000	0.000	0.000
339	A	354	ALA	0	0.074	0.039	63.659	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	GLY	0	0.029	0.011	65.926	0.000	0.000	0.000	0.000	0.000	0.000
341	A	356	LYS	1	0.899	0.959	63.182	0.013	0.013	0.000	0.000	0.000	0.000
342	A	357	VAL	0	-0.028	-0.007	64.881	0.000	0.000	0.000	0.000	0.000	0.000
343	A	358	SER	0	0.032	0.009	67.660	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	SER	0	-0.020	-0.016	71.080	0.000	0.000	0.000	0.000	0.000	0.000
345	A	360	THR	0	-0.068	-0.033	68.945	0.000	0.000	0.000	0.000	0.000	0.000
346	A	361	LEU	0	0.054	0.032	71.133	0.000	0.000	0.000	0.000	0.000	0.000
347	A	362	ALA	0	-0.022	-0.018	72.649	0.000	0.000	0.000	0.000	0.000	0.000
348	A	363	SER	0	-0.072	-0.040	74.300	0.000	0.000	0.000	0.000	0.000	0.000
349	A	364	GLU	-1	-0.913	-0.964	71.188	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.071	-0.034	75.947	0.000	0.000	0.000	0.000	0.000	0.000
351	A	366	GLY	0	-0.030	0.002	78.598	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.059	-0.019	79.223	0.000	0.000	0.000	0.000	0.000	0.000
353	A	368	THR	0	0.005	0.003	79.891	0.000	0.000	0.000	0.000	0.000	0.000
354	A	369	ALA	0	0.072	0.014	78.065	0.000	0.000	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.962	-0.979	78.892	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	371	ASP	-1	-0.894	-0.952	80.909	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	372	ALA	0	-0.007	-0.003	76.027	0.000	0.000	0.000	0.000	0.000	0.000
358	A	373	ARG	1	0.905	0.950	75.870	0.008	0.008	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.067	0.034	75.643	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	VAL	0	0.014	0.016	74.123	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	SER	0	-0.020	-0.008	71.295	0.000	0.000	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.943	-0.977	71.762	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	378	ILE	0	0.022	0.003	72.539	0.000	0.000	0.000	0.000	0.000	0.000
364	A	379	ALA	0	0.004	0.022	69.821	0.000	0.000	0.000	0.000	0.000	0.000
365	A	380	MET	0	-0.037	-0.024	67.033	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	HIS	0	-0.017	-0.004	68.430	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	THR	0	-0.020	-0.014	68.821	0.000	0.000	0.000	0.000	0.000	0.000
368	A	383	THR	0	-0.079	-0.037	63.816	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	GLU	-1	-0.975	-1.000	65.502	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	385	ASP	-1	-0.829	-0.880	66.276	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	386	LYS	1	0.886	0.925	61.449	0.006	0.006	0.000	0.000	0.000	0.000
372	A	387	ILE	0	0.022	0.016	65.783	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	SER	0	-0.003	-0.031	67.767	0.000	0.000	0.000	0.000	0.000	0.000
374	A	389	ARG	1	0.819	0.918	61.680	0.008	0.008	0.000	0.000	0.000	0.000
375	A	390	MET	0	-0.015	0.004	61.764	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	ALA	0	-0.012	-0.007	66.058	0.000	0.000	0.000	0.000	0.000	0.000
377	A	392	GLU	-1	-0.858	-0.926	68.076	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	393	GLU	-1	-0.808	-0.887	63.257	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	394	GLN	0	-0.026	-0.021	65.441	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	ALA	0	-0.008	0.003	67.761	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	ARG	1	0.773	0.869	64.014	0.007	0.007	0.000	0.000	0.000	0.000
382	A	397	HIS	0	0.015	-0.002	62.990	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	VAL	0	-0.006	0.002	67.826	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.833	0.910	70.586	0.005	0.005	0.000	0.000	0.000	0.000
385	A	400	ASN	0	0.040	0.005	66.971	0.000	0.000	0.000	0.000	0.000	0.000
386	A	401	GLY	0	0.039	0.027	69.099	0.000	0.000	0.000	0.000	0.000	0.000
387	A	402	LEU	0	-0.021	-0.019	69.807	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	GLU	-1	-0.792	-0.850	72.457	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	404	CYS	0	-0.011	-0.008	68.760	0.000	0.000	0.000	0.000	0.000	0.000
390	A	405	ILE	0	0.033	0.020	70.628	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	ARG	1	0.773	0.850	72.948	0.004	0.004	0.000	0.000	0.000	0.000
392	A	407	ALA	0	-0.028	-0.016	72.583	0.000	0.000	0.000	0.000	0.000	0.000
393	A	408	LEU	0	0.024	0.008	69.018	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	LYS	1	0.880	0.957	73.317	0.003	0.003	0.000	0.000	0.000	0.000
395	A	410	ALA	0	-0.098	-0.067	76.734	0.000	0.000	0.000	0.000	0.000	0.000
396	A	411	GLU	-1	-0.911	-0.949	74.183	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	412	PRO	0	-0.016	0.022	73.941	0.000	0.000	0.000	0.000	0.000	0.000
398	A	413	ILE	0	0.009	-0.024	67.687	0.000	0.000	0.000	0.000	0.000	0.000
399	A	414	GLY	0	0.001	0.011	70.246	0.000	0.000	0.000	0.000	0.000	0.000
400	A	415	SER	0	0.035	0.003	69.021	0.000	0.000	0.000	0.000	0.000	0.000
401	A	416	LEU	0	0.017	0.021	65.623	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	ALA	0	0.066	0.043	64.897	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	ILE	0	-0.030	-0.024	64.265	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	GLU	-1	-0.965	-0.969	64.856	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.926	-0.975	60.807	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	421	ALA	0	-0.018	-0.015	60.169	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	MET	0	-0.021	-0.006	60.265	0.001	0.001	0.000	0.000	0.000	0.000
408	A	423	ALA	0	-0.024	-0.025	59.317	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	ALA	0	-0.040	-0.012	56.471	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	TRP	0	-0.095	-0.067	56.121	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	SER	0	-0.081	-0.050	56.503	0.000	0.000	0.000	0.000	0.000	0.000
412	A	427	GLU	-1	-0.905	-0.914	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	428	NME	0	-0.057	-0.020	51.333	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )