FMO DATABASE

FMODB ID: K3RG3

Calculation Name: 4HNM-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

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	489
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9180426.591285
FMO2-HF: Nuclear repulsion	8980125.553861
FMO2-HF: Total energy	-200301.037424
FMO2-MP2: Total energy	-200874.578694

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:75:GLU )

Summations of interaction energy for fragment #1(A:75:GLU )

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.
268.732	271.498	0.778	-1.631	-1.914	-0.013

Interaction energy analysis for fragmet #1(A:75:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.023 / q_NPA : -1.027

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	77	LEU	0	0.019	0.005	2.614	-1.111	1.523	0.778	-1.628	-1.785	-0.013
4	A	78	ASP	-1	-0.830	-0.898	5.276	36.304	36.436	0.000	-0.003	-0.129	0.000
5	A	79	GLU	-1	-0.786	-0.909	7.361	21.904	21.904	0.000	0.000	0.000	0.000
6	A	80	SER	0	-0.128	-0.078	8.810	-2.629	-2.629	0.000	0.000	0.000	0.000
7	A	81	SER	0	-0.046	-0.063	6.625	-2.145	-2.145	0.000	0.000	0.000	0.000
8	A	82	VAL	0	0.159	0.097	8.655	-1.598	-1.598	0.000	0.000	0.000	0.000
9	A	83	LYS	1	0.987	1.010	11.468	-22.113	-22.113	0.000	0.000	0.000	0.000
10	A	84	LYS	1	0.796	0.897	7.329	-29.833	-29.833	0.000	0.000	0.000	0.000
11	A	85	MET	0	-0.019	0.004	11.882	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.101	0.066	13.914	-0.910	-0.910	0.000	0.000	0.000	0.000
13	A	87	LEU	0	-0.012	-0.014	16.689	-0.946	-0.946	0.000	0.000	0.000	0.000
14	A	88	THR	0	-0.068	-0.037	15.426	-0.886	-0.886	0.000	0.000	0.000	0.000
15	A	89	PHE	0	0.103	0.054	18.315	-0.624	-0.624	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.891	-0.961	20.170	11.394	11.394	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.802	0.923	19.070	-14.836	-14.836	0.000	0.000	0.000	0.000
18	A	92	ARG	1	0.960	0.967	17.111	-14.873	-14.873	0.000	0.000	0.000	0.000
19	A	93	SER	0	0.127	0.090	23.669	-0.517	-0.517	0.000	0.000	0.000	0.000
20	A	94	TYR	0	0.022	0.003	25.996	-0.606	-0.606	0.000	0.000	0.000	0.000
21	A	95	LYS	1	0.869	0.929	24.972	-11.558	-11.558	0.000	0.000	0.000	0.000
22	A	96	ASN	0	0.019	0.000	27.426	-0.383	-0.383	0.000	0.000	0.000	0.000
23	A	97	GLN	0	0.018	0.017	29.170	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	98	GLU	-1	-1.038	-1.030	30.508	9.126	9.126	0.000	0.000	0.000	0.000
25	A	99	LEU	0	-0.017	0.024	32.468	-0.417	-0.417	0.000	0.000	0.000	0.000
26	A	100	ARG	1	0.881	0.944	34.529	-8.261	-8.261	0.000	0.000	0.000	0.000
27	A	101	ILE	0	-0.091	-0.048	36.855	-0.285	-0.285	0.000	0.000	0.000	0.000
28	A	102	LYS	1	0.992	1.025	37.362	-7.147	-7.147	0.000	0.000	0.000	0.000
29	A	103	PHE	0	0.004	-0.046	38.204	-0.267	-0.267	0.000	0.000	0.000	0.000
30	A	104	PRO	0	0.017	0.014	36.334	0.056	0.056	0.000	0.000	0.000	0.000
31	A	105	ASP	-1	-0.815	-0.927	33.993	8.339	8.339	0.000	0.000	0.000	0.000
32	A	106	ASN	0	-0.050	-0.039	33.306	0.057	0.057	0.000	0.000	0.000	0.000
33	A	107	PRO	0	0.037	-0.008	29.590	0.072	0.072	0.000	0.000	0.000	0.000
34	A	108	GLU	-1	-0.887	-0.917	29.180	8.627	8.627	0.000	0.000	0.000	0.000
35	A	109	LYS	1	0.733	0.860	31.315	-8.357	-8.357	0.000	0.000	0.000	0.000
36	A	110	PHE	0	0.055	0.006	30.960	0.136	0.136	0.000	0.000	0.000	0.000
37	A	111	MET	0	-0.005	0.083	29.620	0.183	0.183	0.000	0.000	0.000	0.000
38	A	112	GLU	-1	-0.930	-1.018	24.683	11.104	11.104	0.000	0.000	0.000	0.000
39	A	113	SER	0	-0.007	0.025	25.665	0.216	0.216	0.000	0.000	0.000	0.000
40	A	114	GLU	-1	-0.898	-0.980	26.148	9.501	9.501	0.000	0.000	0.000	0.000
41	A	115	LEU	0	-0.083	-0.030	23.755	0.254	0.254	0.000	0.000	0.000	0.000
42	A	116	ASP	-1	-0.868	-0.922	22.030	12.688	12.688	0.000	0.000	0.000	0.000
43	A	117	LEU	0	-0.096	-0.060	21.171	0.637	0.637	0.000	0.000	0.000	0.000
44	A	118	ASN	0	0.037	0.009	22.512	0.187	0.187	0.000	0.000	0.000	0.000
45	A	119	ASP	-1	-0.846	-0.938	17.860	13.690	13.690	0.000	0.000	0.000	0.000
46	A	120	ILE	0	-0.036	0.005	15.737	0.796	0.796	0.000	0.000	0.000	0.000
47	A	121	ILE	0	0.037	0.011	17.292	0.658	0.658	0.000	0.000	0.000	0.000
48	A	122	GLN	0	-0.065	-0.016	16.748	0.573	0.573	0.000	0.000	0.000	0.000
49	A	123	GLU	-1	-0.991	-1.004	13.075	18.250	18.250	0.000	0.000	0.000	0.000
50	A	124	MET	0	-0.099	-0.063	13.501	1.002	1.002	0.000	0.000	0.000	0.000
51	A	125	HIS	0	0.119	0.066	15.221	0.558	0.558	0.000	0.000	0.000	0.000
52	A	126	VAL	0	-0.026	-0.010	9.036	0.352	0.352	0.000	0.000	0.000	0.000
53	A	127	VAL	0	-0.030	0.033	12.168	1.423	1.423	0.000	0.000	0.000	0.000
54	A	128	ALA	0	0.079	0.047	13.741	0.280	0.280	0.000	0.000	0.000	0.000
55	A	129	THR	0	-0.136	-0.115	11.471	0.634	0.634	0.000	0.000	0.000	0.000
56	A	130	MET	0	-0.103	-0.050	8.581	2.238	2.238	0.000	0.000	0.000	0.000
57	A	131	PRO	0	0.095	0.059	13.120	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	132	ASP	-1	-0.946	-0.980	15.409	16.480	16.480	0.000	0.000	0.000	0.000
59	A	133	LEU	0	-0.074	-0.032	11.270	-0.289	-0.289	0.000	0.000	0.000	0.000
60	A	134	TYR	0	0.079	0.032	15.490	0.228	0.228	0.000	0.000	0.000	0.000
61	A	135	HIS	0	0.035	0.014	16.676	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.075	-0.041	14.041	-0.371	-0.371	0.000	0.000	0.000	0.000
63	A	137	LEU	0	0.023	-0.003	17.754	-0.346	-0.346	0.000	0.000	0.000	0.000
64	A	138	VAL	0	0.010	0.016	19.932	-0.620	-0.620	0.000	0.000	0.000	0.000
65	A	139	GLU	-1	-0.955	-0.969	20.254	13.791	13.791	0.000	0.000	0.000	0.000
66	A	140	LEU	0	-0.101	-0.057	17.987	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	141	ASN	0	-0.066	-0.041	22.190	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	142	ALA	0	0.053	0.042	20.826	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	143	VAL	0	0.078	0.039	22.832	-0.294	-0.294	0.000	0.000	0.000	0.000
70	A	144	GLN	0	0.008	-0.006	24.715	-0.320	-0.320	0.000	0.000	0.000	0.000
71	A	145	SER	0	-0.051	-0.024	25.217	-0.518	-0.518	0.000	0.000	0.000	0.000
72	A	146	LEU	0	0.000	-0.006	21.771	-0.204	-0.204	0.000	0.000	0.000	0.000
73	A	147	LEU	0	0.011	0.018	26.199	-0.244	-0.244	0.000	0.000	0.000	0.000
74	A	148	GLY	0	-0.022	-0.007	29.695	-0.298	-0.298	0.000	0.000	0.000	0.000
75	A	149	LEU	0	-0.034	-0.011	25.499	-0.217	-0.217	0.000	0.000	0.000	0.000
76	A	150	LEU	0	0.015	0.015	29.434	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	151	GLY	0	-0.075	-0.035	31.605	-0.258	-0.258	0.000	0.000	0.000	0.000
78	A	152	HIS	0	-0.023	-0.013	30.470	-0.336	-0.336	0.000	0.000	0.000	0.000
79	A	153	ASP	-1	-0.975	-0.989	33.439	8.008	8.008	0.000	0.000	0.000	0.000
80	A	154	ASN	0	-0.066	-0.033	31.595	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	155	THR	0	0.018	0.010	31.898	0.291	0.291	0.000	0.000	0.000	0.000
82	A	156	ASP	-1	-0.861	-0.938	28.383	9.504	9.504	0.000	0.000	0.000	0.000
83	A	157	VAL	0	-0.024	-0.012	26.795	0.355	0.355	0.000	0.000	0.000	0.000
84	A	158	SER	0	-0.029	-0.001	27.245	0.157	0.157	0.000	0.000	0.000	0.000
85	A	159	ILE	0	0.036	0.012	27.109	0.162	0.162	0.000	0.000	0.000	0.000
86	A	160	ALA	0	0.003	0.024	23.499	0.287	0.287	0.000	0.000	0.000	0.000
87	A	161	VAL	0	-0.001	-0.004	23.444	0.492	0.492	0.000	0.000	0.000	0.000
88	A	162	VAL	0	-0.037	-0.015	24.969	0.226	0.226	0.000	0.000	0.000	0.000
89	A	163	ASP	-1	-0.926	-0.978	22.626	12.289	12.289	0.000	0.000	0.000	0.000
90	A	164	LEU	0	0.010	0.014	18.708	0.334	0.334	0.000	0.000	0.000	0.000
91	A	165	LEU	0	-0.034	-0.026	21.804	0.273	0.273	0.000	0.000	0.000	0.000
92	A	166	GLN	0	-0.015	0.047	23.094	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	167	GLU	-1	-0.952	-0.963	18.028	14.797	14.797	0.000	0.000	0.000	0.000
94	A	168	LEU	0	-0.097	-0.069	18.246	0.448	0.448	0.000	0.000	0.000	0.000
95	A	169	THR	0	-0.079	-0.110	20.985	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	170	ASP	-1	-0.839	-0.908	22.198	11.980	11.980	0.000	0.000	0.000	0.000
97	A	171	ILE	0	0.049	0.026	23.866	0.385	0.385	0.000	0.000	0.000	0.000
98	A	172	ASP	-1	-0.940	-0.959	22.736	12.235	12.235	0.000	0.000	0.000	0.000
99	A	173	THR	0	-0.041	-0.039	19.377	0.406	0.406	0.000	0.000	0.000	0.000
100	A	174	LEU	0	-0.086	-0.052	20.756	0.388	0.388	0.000	0.000	0.000	0.000
101	A	175	HIS	0	-0.020	0.001	23.361	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	176	GLU	-1	-1.042	-1.015	17.615	17.003	17.003	0.000	0.000	0.000	0.000
103	A	177	SER	0	-0.043	-0.019	19.056	0.367	0.367	0.000	0.000	0.000	0.000
104	A	178	GLU	-1	-0.900	-0.953	20.939	11.160	11.160	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-1.012	-1.019	22.849	12.249	12.249	0.000	0.000	0.000	0.000
106	A	180	GLY	0	-0.014	0.001	20.255	0.041	0.041	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.036	0.013	21.234	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	182	GLU	-1	-0.889	-0.948	23.232	10.093	10.093	0.000	0.000	0.000	0.000
109	A	183	VAL	0	-0.019	-0.007	22.268	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	184	LEU	0	0.013	0.011	21.712	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	185	ILE	0	0.045	0.029	24.595	-0.433	-0.433	0.000	0.000	0.000	0.000
112	A	186	ASP	-1	-0.863	-0.938	27.710	9.766	9.766	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.020	-0.015	26.468	-0.316	-0.316	0.000	0.000	0.000	0.000
114	A	188	LEU	0	-0.044	-0.032	25.727	-0.299	-0.299	0.000	0.000	0.000	0.000
115	A	189	VAL	0	-0.036	-0.025	29.130	-0.296	-0.296	0.000	0.000	0.000	0.000
116	A	190	ASP	-1	-0.959	-0.957	31.661	8.731	8.731	0.000	0.000	0.000	0.000
117	A	191	GLY	0	-0.078	-0.038	31.711	-0.260	-0.260	0.000	0.000	0.000	0.000
118	A	192	GLN	0	-0.089	-0.052	32.834	-0.242	-0.242	0.000	0.000	0.000	0.000
119	A	193	VAL	0	0.072	0.033	29.641	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	194	VAL	0	0.037	0.009	32.497	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	195	ALA	0	0.030	0.013	35.077	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	196	LEU	0	-0.016	-0.006	33.151	-0.176	-0.176	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.018	0.015	30.401	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	198	VAL	0	0.000	0.002	34.375	-0.092	-0.092	0.000	0.000	0.000	0.000
125	A	199	GLN	0	-0.053	-0.008	37.699	-0.167	-0.167	0.000	0.000	0.000	0.000
126	A	200	ASN	0	-0.017	-0.024	32.721	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	201	LEU	0	0.033	0.018	34.832	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	202	GLU	-1	-1.045	-1.026	37.041	6.761	6.761	0.000	0.000	0.000	0.000
129	A	203	ARG	1	0.804	0.895	33.605	-8.643	-8.643	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.035	0.014	33.490	0.072	0.072	0.000	0.000	0.000	0.000
131	A	205	ASP	-1	-0.828	-0.853	37.347	7.066	7.066	0.000	0.000	0.000	0.000
132	A	206	GLU	-1	-0.794	-0.876	37.089	7.775	7.775	0.000	0.000	0.000	0.000
133	A	207	SER	0	-0.210	-0.169	38.171	0.001	0.001	0.000	0.000	0.000	0.000
134	A	208	VAL	0	0.006	0.015	33.564	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	209	LYS	1	0.933	0.950	30.636	-8.942	-8.942	0.000	0.000	0.000	0.000
136	A	210	GLU	-1	-0.875	-0.931	29.003	9.260	9.260	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.770	-0.906	30.650	8.347	8.347	0.000	0.000	0.000	0.000
138	A	212	ALA	0	-0.083	-0.044	33.153	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	213	ASP	-1	-0.861	-0.943	28.953	9.385	9.385	0.000	0.000	0.000	0.000
140	A	214	GLY	0	0.042	0.032	29.940	0.243	0.243	0.000	0.000	0.000	0.000
141	A	215	VAL	0	-0.026	-0.009	31.009	0.063	0.063	0.000	0.000	0.000	0.000
142	A	216	HIS	0	-0.064	-0.038	30.296	0.087	0.087	0.000	0.000	0.000	0.000
143	A	217	ASN	0	0.072	0.019	25.493	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	218	THR	0	-0.050	-0.029	28.976	0.184	0.184	0.000	0.000	0.000	0.000
145	A	219	LEU	0	-0.090	-0.062	31.370	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	220	ALA	0	0.070	0.042	28.543	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	221	ILE	0	-0.012	0.013	27.446	0.057	0.057	0.000	0.000	0.000	0.000
148	A	222	VAL	0	-0.076	-0.050	29.516	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	223	GLU	-1	-0.845	-0.861	31.835	9.088	9.088	0.000	0.000	0.000	0.000
150	A	224	ASN	0	0.077	0.050	26.974	-0.289	-0.289	0.000	0.000	0.000	0.000
151	A	225	MET	0	-0.012	-0.008	29.229	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	226	ALA	0	-0.040	-0.017	31.112	-0.169	-0.169	0.000	0.000	0.000	0.000
153	A	227	GLU	-1	-0.952	-0.982	31.248	9.648	9.648	0.000	0.000	0.000	0.000
154	A	228	PHE	0	-0.042	-0.013	27.465	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	229	ARG	1	0.844	0.928	30.665	-9.802	-9.802	0.000	0.000	0.000	0.000
156	A	230	PRO	0	0.049	0.025	33.885	-0.204	-0.204	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.936	-0.972	36.277	8.315	8.315	0.000	0.000	0.000	0.000
158	A	232	MET	0	-0.026	-0.004	33.172	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	233	CYS	0	0.000	0.000	37.115	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	234	THR	0	-0.008	-0.014	39.428	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.890	-0.944	36.714	8.244	8.244	0.000	0.000	0.000	0.000
162	A	236	GLY	0	0.051	0.017	37.950	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	237	ALA	0	-0.039	-0.018	38.809	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	238	GLN	0	-0.047	-0.039	41.984	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	239	GLN	0	-0.027	-0.001	37.682	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.022	0.012	41.122	0.056	0.056	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.070	0.045	37.647	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	242	LEU	0	0.028	0.012	40.964	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	243	GLN	0	-0.010	-0.020	43.867	-0.138	-0.138	0.000	0.000	0.000	0.000
170	A	244	TRP	0	0.047	0.022	38.789	-0.144	-0.144	0.000	0.000	0.000	0.000
171	A	245	LEU	0	0.052	0.022	39.356	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.026	-0.006	43.083	-0.123	-0.123	0.000	0.000	0.000	0.000
173	A	247	LYS	1	0.888	0.949	44.538	-6.881	-6.881	0.000	0.000	0.000	0.000
174	A	248	ARG	1	0.772	0.860	40.108	-7.422	-7.422	0.000	0.000	0.000	0.000
175	A	249	LEU	0	-0.025	-0.007	44.058	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.917	0.933	46.113	-5.908	-5.908	0.000	0.000	0.000	0.000
177	A	251	ALA	0	-0.030	0.002	45.948	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	252	LYS	1	0.890	0.948	47.886	-5.874	-5.874	0.000	0.000	0.000	0.000
179	A	253	MET	0	0.036	0.020	42.786	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	254	PRO	0	-0.073	-0.049	44.275	-0.127	-0.127	0.000	0.000	0.000	0.000
181	A	255	PHE	0	0.029	0.002	42.619	0.051	0.051	0.000	0.000	0.000	0.000
182	A	256	ASP	-1	-0.789	-0.884	39.087	7.277	7.277	0.000	0.000	0.000	0.000
183	A	257	ALA	0	0.009	-0.012	36.131	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	258	ASN	0	0.075	0.044	35.004	0.193	0.193	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.826	0.948	37.744	-6.647	-6.647	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.051	-0.041	38.358	-0.178	-0.178	0.000	0.000	0.000	0.000
187	A	261	TYR	0	0.019	-0.044	31.833	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	262	CYS	0	-0.032	-0.024	37.702	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	263	SER	0	-0.116	-0.064	40.031	-0.201	-0.201	0.000	0.000	0.000	0.000
190	A	264	GLU	-1	-0.843	-0.922	37.374	7.985	7.985	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.057	0.043	36.161	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.060	-0.039	38.922	-0.111	-0.111	0.000	0.000	0.000	0.000
193	A	267	ALA	0	-0.040	-0.029	42.229	-0.133	-0.133	0.000	0.000	0.000	0.000
194	A	268	ILE	0	0.062	0.030	36.511	-0.144	-0.144	0.000	0.000	0.000	0.000
195	A	269	LEU	0	-0.039	-0.013	39.169	-0.079	-0.079	0.000	0.000	0.000	0.000
196	A	270	LEU	0	-0.034	-0.021	42.007	-0.171	-0.171	0.000	0.000	0.000	0.000
197	A	271	GLN	0	-0.018	0.000	41.101	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.949	-0.983	44.111	6.907	6.907	0.000	0.000	0.000	0.000
199	A	273	ASN	0	0.077	0.043	43.204	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	274	ASP	-1	-0.878	-0.958	46.579	6.073	6.073	0.000	0.000	0.000	0.000
201	A	275	GLU	-1	-0.912	-0.960	46.783	6.506	6.506	0.000	0.000	0.000	0.000
202	A	276	ASN	0	0.026	0.001	42.922	-0.141	-0.141	0.000	0.000	0.000	0.000
203	A	277	ARG	1	0.795	0.911	47.365	-6.509	-6.509	0.000	0.000	0.000	0.000
204	A	278	GLU	-1	-0.788	-0.891	50.331	5.567	5.567	0.000	0.000	0.000	0.000
205	A	279	LEU	0	0.003	0.021	46.300	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	280	LEU	0	0.021	-0.005	47.891	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.060	-0.039	50.473	-0.089	-0.089	0.000	0.000	0.000	0.000
208	A	282	GLU	-1	-0.961	-0.980	53.199	5.425	5.425	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.031	-0.015	48.496	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	284	ASP	-1	-0.983	-0.983	52.780	5.432	5.432	0.000	0.000	0.000	0.000
211	A	285	GLY	0	0.025	0.006	51.505	0.010	0.010	0.000	0.000	0.000	0.000
212	A	286	ILE	0	-0.024	-0.026	52.367	0.018	0.018	0.000	0.000	0.000	0.000
213	A	287	ASP	-1	-0.874	-0.954	54.657	5.304	5.304	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.039	-0.007	49.658	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	289	LEU	0	0.033	0.018	48.721	0.001	0.001	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.017	0.000	52.136	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	291	GLN	0	-0.014	-0.012	53.405	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	292	GLN	0	-0.019	-0.001	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	293	LEU	0	0.043	0.024	51.304	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	294	SER	0	-0.144	-0.073	53.606	-0.115	-0.115	0.000	0.000	0.000	0.000
221	A	295	VAL	0	0.027	0.016	52.305	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	296	PHE	0	0.077	0.037	49.614	-0.113	-0.113	0.000	0.000	0.000	0.000
223	A	297	LYS	1	0.882	0.965	55.488	-5.135	-5.135	0.000	0.000	0.000	0.000
224	A	298	ARG	1	0.846	0.913	58.641	-4.944	-4.944	0.000	0.000	0.000	0.000
225	A	299	HIS	0	-0.026	-0.014	56.072	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	300	ASN	0	0.063	0.023	53.625	0.041	0.041	0.000	0.000	0.000	0.000
227	A	301	PRO	0	0.064	0.056	48.799	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	302	SER	0	-0.045	-0.019	48.958	0.030	0.030	0.000	0.000	0.000	0.000
229	A	303	THR	0	0.029	0.013	43.599	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.036	-0.027	43.199	-0.108	-0.108	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.781	-0.895	39.766	7.350	7.350	0.000	0.000	0.000	0.000
232	A	306	GLU	-1	-0.926	-0.961	42.562	6.282	6.282	0.000	0.000	0.000	0.000
233	A	307	GLN	0	-0.073	-0.052	45.590	-0.132	-0.132	0.000	0.000	0.000	0.000
234	A	308	GLU	-1	-0.882	-0.923	39.747	7.498	7.498	0.000	0.000	0.000	0.000
235	A	309	MET	0	0.056	0.037	43.705	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	310	MET	0	-0.114	-0.054	44.690	-0.151	-0.151	0.000	0.000	0.000	0.000
237	A	311	GLU	-1	-0.949	-1.009	46.643	6.047	6.047	0.000	0.000	0.000	0.000
238	A	312	ASN	0	0.151	0.090	41.130	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	313	LEU	0	-0.050	-0.025	45.605	-0.079	-0.079	0.000	0.000	0.000	0.000
240	A	314	PHE	0	-0.089	-0.073	48.129	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	315	ASP	-1	-0.837	-0.908	46.001	6.521	6.521	0.000	0.000	0.000	0.000
242	A	316	SER	0	0.031	0.017	46.296	0.004	0.004	0.000	0.000	0.000	0.000
243	A	317	LEU	0	-0.039	-0.016	48.183	-0.111	-0.111	0.000	0.000	0.000	0.000
244	A	318	CYS	0	-0.057	-0.040	51.366	-0.145	-0.145	0.000	0.000	0.000	0.000
245	A	319	SER	0	0.046	0.029	48.019	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	320	CYS	0	-0.020	0.002	50.342	-0.062	-0.062	0.000	0.000	0.000	0.000
247	A	321	LEU	0	-0.037	-0.016	52.494	-0.128	-0.128	0.000	0.000	0.000	0.000
248	A	322	MET	0	-0.034	0.008	50.521	-0.150	-0.150	0.000	0.000	0.000	0.000
249	A	323	LEU	0	0.037	0.047	53.081	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	324	SER	0	-0.056	-0.048	55.776	-0.073	-0.073	0.000	0.000	0.000	0.000
251	A	325	SER	0	0.022	0.011	56.915	-0.114	-0.114	0.000	0.000	0.000	0.000
252	A	326	ASN	0	0.012	0.001	53.499	-0.103	-0.103	0.000	0.000	0.000	0.000
253	A	327	ARG	1	0.775	0.889	57.863	-5.356	-5.356	0.000	0.000	0.000	0.000
254	A	328	GLU	-1	-0.906	-0.962	60.907	4.849	4.849	0.000	0.000	0.000	0.000
255	A	329	ARG	1	0.860	0.927	56.639	-5.621	-5.621	0.000	0.000	0.000	0.000
256	A	330	PHE	0	0.023	0.020	58.094	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	331	LEU	0	-0.090	-0.055	60.269	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	332	LYS	1	0.932	0.960	62.914	-4.955	-4.955	0.000	0.000	0.000	0.000
259	A	333	GLY	0	0.078	0.052	60.484	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	334	GLU	-1	-1.038	-1.014	61.528	4.717	4.717	0.000	0.000	0.000	0.000
261	A	335	GLY	0	0.075	0.027	60.437	0.012	0.012	0.000	0.000	0.000	0.000
262	A	336	LEU	0	-0.046	-0.023	61.099	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	337	GLN	0	0.030	0.001	63.949	0.017	0.017	0.000	0.000	0.000	0.000
264	A	338	LEU	0	-0.005	0.015	57.682	-0.051	-0.051	0.000	0.000	0.000	0.000
265	A	339	MET	0	0.072	0.047	56.254	0.002	0.002	0.000	0.000	0.000	0.000
266	A	340	ASN	0	0.033	0.014	61.202	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	341	LEU	0	-0.057	-0.032	63.057	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	342	MET	0	0.029	0.016	55.927	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	343	LEU	0	-0.051	-0.013	61.345	0.001	0.001	0.000	0.000	0.000	0.000
270	A	344	ARG	1	0.838	0.920	63.251	-4.584	-4.584	0.000	0.000	0.000	0.000
271	A	345	GLU	-1	-0.874	-0.944	62.106	4.791	4.791	0.000	0.000	0.000	0.000
272	A	346	LYS	1	0.803	0.920	61.847	-4.727	-4.727	0.000	0.000	0.000	0.000
273	A	347	LYS	1	0.948	0.985	57.472	-5.157	-5.157	0.000	0.000	0.000	0.000
274	A	348	ILE	0	-0.009	-0.026	52.094	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	349	SER	0	0.076	0.012	54.854	0.058	0.058	0.000	0.000	0.000	0.000
276	A	350	ARG	1	0.852	0.944	55.856	-5.132	-5.132	0.000	0.000	0.000	0.000
277	A	351	SER	0	-0.026	-0.023	54.882	-0.103	-0.103	0.000	0.000	0.000	0.000
278	A	352	SER	0	0.062	0.048	52.569	-0.079	-0.079	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.054	0.026	54.997	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	354	LEU	0	-0.078	-0.045	57.783	-0.077	-0.077	0.000	0.000	0.000	0.000
281	A	355	LYS	1	0.975	0.969	50.887	-6.185	-6.185	0.000	0.000	0.000	0.000
282	A	356	VAL	0	0.051	0.032	55.111	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	357	LEU	0	-0.085	-0.053	57.445	-0.071	-0.071	0.000	0.000	0.000	0.000
284	A	358	ASP	-1	-0.835	-0.896	59.170	5.181	5.181	0.000	0.000	0.000	0.000
285	A	359	HIS	0	0.060	0.027	53.174	-0.047	-0.047	0.000	0.000	0.000	0.000
286	A	360	ALA	0	-0.009	0.014	58.640	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	361	MET	0	-0.085	-0.057	60.917	-0.129	-0.129	0.000	0.000	0.000	0.000
288	A	362	ILE	0	0.045	0.045	59.654	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	363	GLY	0	0.061	0.030	62.746	0.039	0.039	0.000	0.000	0.000	0.000
290	A	364	PRO	0	-0.044	-0.031	64.347	-0.071	-0.071	0.000	0.000	0.000	0.000
291	A	365	GLU	-1	-0.752	-0.862	61.061	5.067	5.067	0.000	0.000	0.000	0.000
292	A	366	GLY	0	0.079	0.060	64.162	0.032	0.032	0.000	0.000	0.000	0.000
293	A	367	THR	0	-0.089	-0.071	65.254	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	368	ASP	-1	-0.838	-0.897	67.662	4.524	4.524	0.000	0.000	0.000	0.000
295	A	369	ASN	0	0.004	-0.009	63.680	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	370	CYS	0	-0.014	0.004	67.036	-0.040	-0.040	0.000	0.000	0.000	0.000
297	A	371	HIS	0	-0.014	-0.029	69.042	-0.120	-0.120	0.000	0.000	0.000	0.000
298	A	372	LYS	1	0.991	1.006	68.588	-4.531	-4.531	0.000	0.000	0.000	0.000
299	A	373	PHE	0	0.039	0.015	66.245	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	374	VAL	0	-0.056	-0.035	69.334	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	375	ASP	-1	-0.921	-0.968	72.913	4.181	4.181	0.000	0.000	0.000	0.000
302	A	376	ILE	0	-0.066	-0.009	67.682	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	377	LEU	0	-0.116	-0.080	71.514	0.005	0.005	0.000	0.000	0.000	0.000
304	A	378	GLY	0	0.116	0.075	69.818	0.017	0.017	0.000	0.000	0.000	0.000
305	A	379	LEU	0	-0.019	-0.021	70.155	0.022	0.022	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.881	0.933	72.507	-4.185	-4.185	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.025	-0.007	66.799	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	382	ILE	0	0.043	0.026	65.591	0.029	0.029	0.000	0.000	0.000	0.000
309	A	383	PHE	0	0.022	-0.005	68.515	0.011	0.011	0.000	0.000	0.000	0.000
310	A	384	PRO	0	-0.065	-0.031	69.589	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	385	LEU	0	-0.017	-0.012	63.993	0.004	0.004	0.000	0.000	0.000	0.000
312	A	386	PHE	0	0.047	0.043	67.001	0.032	0.032	0.000	0.000	0.000	0.000
313	A	387	MET	0	-0.035	0.003	69.197	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	388	LYS	1	0.917	0.962	68.163	-4.618	-4.618	0.000	0.000	0.000	0.000
315	A	389	SER	0	0.038	0.021	63.386	0.018	0.018	0.000	0.000	0.000	0.000
316	A	390	PRO	0	-0.094	-0.040	61.179	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	391	ARG	1	1.007	1.011	61.826	-4.997	-4.997	0.000	0.000	0.000	0.000
318	A	392	LYS	1	0.967	0.981	53.828	-5.704	-5.704	0.000	0.000	0.000	0.000
319	A	393	ILE	0	0.021	0.000	56.102	-0.057	-0.057	0.000	0.000	0.000	0.000
320	A	394	LYS	1	0.926	0.961	50.758	-5.969	-5.969	0.000	0.000	0.000	0.000
321	A	395	LYS	1	1.004	1.016	49.805	-5.971	-5.971	0.000	0.000	0.000	0.000
322	A	396	VAL	0	-0.020	0.005	51.095	0.048	0.048	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.060	0.008	50.591	-0.036	-0.036	0.000	0.000	0.000	0.000
324	A	398	THR	0	0.014	0.010	51.451	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	399	THR	0	-0.046	-0.020	54.051	-0.158	-0.158	0.000	0.000	0.000	0.000
326	A	400	GLU	-1	-0.951	-0.995	56.412	4.972	4.972	0.000	0.000	0.000	0.000
327	A	401	LYS	1	0.904	0.951	56.774	-5.668	-5.668	0.000	0.000	0.000	0.000
328	A	402	GLU	-1	-0.762	-0.877	52.913	5.912	5.912	0.000	0.000	0.000	0.000
329	A	403	HIS	0	-0.042	-0.010	57.640	-0.053	-0.053	0.000	0.000	0.000	0.000
330	A	404	GLU	-1	-0.802	-0.885	60.211	4.855	4.855	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.797	-0.892	57.557	5.471	5.471	0.000	0.000	0.000	0.000
332	A	406	HIS	0	0.039	0.015	56.209	0.004	0.004	0.000	0.000	0.000	0.000
333	A	407	VAL	0	-0.050	-0.016	61.269	-0.090	-0.090	0.000	0.000	0.000	0.000
334	A	408	CYS	0	-0.053	-0.041	64.809	-0.113	-0.113	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.042	0.000	61.939	-0.075	-0.075	0.000	0.000	0.000	0.000
336	A	410	ILE	0	0.005	-0.002	62.577	-0.073	-0.073	0.000	0.000	0.000	0.000
337	A	411	LEU	0	-0.081	-0.049	65.505	-0.091	-0.091	0.000	0.000	0.000	0.000
338	A	412	ALA	0	0.012	0.006	66.856	-0.084	-0.084	0.000	0.000	0.000	0.000
339	A	413	SER	0	0.044	0.022	65.067	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	414	LEU	0	-0.047	-0.024	67.731	-0.076	-0.076	0.000	0.000	0.000	0.000
341	A	415	LEU	0	-0.065	-0.033	70.641	-0.077	-0.077	0.000	0.000	0.000	0.000
342	A	416	ARG	1	0.914	0.969	68.395	-4.761	-4.761	0.000	0.000	0.000	0.000
343	A	417	ASN	0	0.000	-0.004	67.352	-0.086	-0.086	0.000	0.000	0.000	0.000
344	A	418	LEU	0	-0.076	-0.011	71.828	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	419	ARG	1	0.911	0.937	74.460	-4.319	-4.319	0.000	0.000	0.000	0.000
346	A	420	GLY	0	0.049	0.036	77.751	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	421	GLN	0	0.027	-0.004	80.830	0.017	0.017	0.000	0.000	0.000	0.000
348	A	422	GLN	0	0.035	0.003	75.229	-0.049	-0.049	0.000	0.000	0.000	0.000
349	A	423	ARG	1	0.889	0.956	75.685	-4.160	-4.160	0.000	0.000	0.000	0.000
350	A	424	THR	0	-0.006	-0.009	78.125	-0.019	-0.019	0.000	0.000	0.000	0.000
351	A	425	ARG	1	0.896	0.955	77.175	-4.111	-4.111	0.000	0.000	0.000	0.000
352	A	426	LEU	0	0.028	0.021	73.607	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	427	LEU	0	0.025	0.001	77.039	0.007	0.007	0.000	0.000	0.000	0.000
354	A	428	ASN	0	0.017	0.008	79.783	-0.044	-0.044	0.000	0.000	0.000	0.000
355	A	429	LYS	1	0.765	0.886	75.640	-4.162	-4.162	0.000	0.000	0.000	0.000
356	A	430	PHE	0	0.033	0.008	73.853	0.010	0.010	0.000	0.000	0.000	0.000
357	A	431	THR	0	0.019	0.020	79.466	-0.026	-0.026	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.843	-0.888	78.518	4.024	4.024	0.000	0.000	0.000	0.000
359	A	433	ASN	0	-0.071	-0.061	80.014	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	434	ASP	-1	-0.860	-0.929	83.063	3.737	3.737	0.000	0.000	0.000	0.000
361	A	435	SER	0	-0.018	-0.024	81.730	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.752	-0.850	78.255	4.120	4.120	0.000	0.000	0.000	0.000
363	A	437	LYS	1	0.780	0.862	75.086	-4.104	-4.104	0.000	0.000	0.000	0.000
364	A	438	VAL	0	-0.002	0.004	75.863	0.057	0.057	0.000	0.000	0.000	0.000
365	A	439	ASP	-1	-0.838	-0.899	77.336	4.001	4.001	0.000	0.000	0.000	0.000
366	A	440	ARG	1	0.871	0.940	68.088	-4.541	-4.541	0.000	0.000	0.000	0.000
367	A	441	LEU	0	-0.007	-0.003	71.721	0.058	0.058	0.000	0.000	0.000	0.000
368	A	442	MET	0	-0.035	-0.022	73.037	0.036	0.036	0.000	0.000	0.000	0.000
369	A	443	GLU	-1	-0.933	-0.961	72.670	4.446	4.446	0.000	0.000	0.000	0.000
370	A	444	LEU	0	-0.023	-0.019	67.544	0.048	0.048	0.000	0.000	0.000	0.000
371	A	445	HIS	0	0.024	0.017	69.122	0.093	0.093	0.000	0.000	0.000	0.000
372	A	446	PHE	0	-0.013	-0.036	70.338	0.023	0.023	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.843	0.937	65.064	-4.867	-4.867	0.000	0.000	0.000	0.000
374	A	448	TYR	0	0.020	-0.040	62.383	0.071	0.071	0.000	0.000	0.000	0.000
375	A	449	LEU	0	-0.021	0.015	66.045	0.035	0.035	0.000	0.000	0.000	0.000
376	A	450	GLY	0	0.014	0.011	67.859	0.024	0.024	0.000	0.000	0.000	0.000
377	A	451	ALA	0	0.012	0.003	62.930	0.037	0.037	0.000	0.000	0.000	0.000
378	A	452	MET	0	-0.011	0.020	61.589	0.085	0.085	0.000	0.000	0.000	0.000
379	A	453	GLN	0	-0.020	-0.028	64.295	0.009	0.009	0.000	0.000	0.000	0.000
380	A	454	VAL	0	-0.057	-0.032	62.729	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	455	ALA	0	0.003	0.000	59.983	0.045	0.045	0.000	0.000	0.000	0.000
382	A	456	ASP	-1	-0.795	-0.905	61.030	5.172	5.172	0.000	0.000	0.000	0.000
383	A	457	LYS	1	0.939	0.974	63.367	-4.853	-4.853	0.000	0.000	0.000	0.000
384	A	458	LYS	1	0.895	0.950	56.186	-5.658	-5.658	0.000	0.000	0.000	0.000
385	A	459	ILE	0	0.010	0.021	57.897	0.044	0.044	0.000	0.000	0.000	0.000
386	A	460	GLU	-1	-0.997	-0.992	59.950	4.889	4.889	0.000	0.000	0.000	0.000
387	A	461	GLY	0	-0.005	-0.011	62.517	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	462	GLU	-1	-0.780	-0.891	55.331	5.864	5.864	0.000	0.000	0.000	0.000
389	A	463	LYS	1	0.978	0.996	58.205	-5.320	-5.320	0.000	0.000	0.000	0.000
390	A	464	HIS	0	-0.039	-0.015	59.802	0.029	0.029	0.000	0.000	0.000	0.000
391	A	465	ASP	-1	-0.887	-0.937	58.131	5.403	5.403	0.000	0.000	0.000	0.000
392	A	466	MET	0	0.000	0.012	53.599	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	467	VAL	0	-0.002	0.010	57.322	0.020	0.020	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.775	0.870	59.561	-5.364	-5.364	0.000	0.000	0.000	0.000
395	A	469	ARG	1	0.820	0.895	53.870	-5.953	-5.953	0.000	0.000	0.000	0.000
396	A	470	GLY	0	-0.015	0.011	55.297	0.099	0.099	0.000	0.000	0.000	0.000
397	A	471	GLU	-1	-0.892	-0.933	52.182	6.311	6.311	0.000	0.000	0.000	0.000
398	A	472	ILE	0	-0.054	-0.035	53.351	-0.129	-0.129	0.000	0.000	0.000	0.000
399	A	473	ILE	0	0.002	0.002	53.429	0.074	0.074	0.000	0.000	0.000	0.000
400	A	474	ASP	-1	-0.859	-0.938	49.636	6.418	6.418	0.000	0.000	0.000	0.000
401	A	475	ASN	0	0.008	-0.024	50.674	-0.149	-0.149	0.000	0.000	0.000	0.000
402	A	476	ASP	-1	-0.850	-0.901	46.551	6.908	6.908	0.000	0.000	0.000	0.000
403	A	477	THR	0	-0.017	-0.013	49.613	-0.047	-0.047	0.000	0.000	0.000	0.000
404	A	478	GLU	-1	-0.968	-1.001	52.249	5.524	5.524	0.000	0.000	0.000	0.000
405	A	479	GLU	-1	-0.905	-0.939	49.271	6.183	6.183	0.000	0.000	0.000	0.000
406	A	480	GLU	-1	-0.932	-0.961	49.729	6.381	6.381	0.000	0.000	0.000	0.000
407	A	481	PHE	0	-0.056	-0.060	51.426	-0.120	-0.120	0.000	0.000	0.000	0.000
408	A	482	TYR	0	0.011	0.001	54.124	-0.153	-0.153	0.000	0.000	0.000	0.000
409	A	483	LEU	0	0.078	0.031	48.854	-0.112	-0.112	0.000	0.000	0.000	0.000
410	A	484	ARG	1	0.781	0.885	53.394	-5.942	-5.942	0.000	0.000	0.000	0.000
411	A	485	ARG	1	0.867	0.939	55.389	-5.330	-5.330	0.000	0.000	0.000	0.000
412	A	486	LEU	0	-0.010	-0.008	53.833	-0.123	-0.123	0.000	0.000	0.000	0.000
413	A	487	ASP	-1	-0.938	-0.962	53.437	5.878	5.878	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.020	-0.002	56.152	-0.061	-0.061	0.000	0.000	0.000	0.000
415	A	489	GLY	0	-0.042	-0.050	59.349	-0.112	-0.112	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.000	0.005	60.074	-0.114	-0.114	0.000	0.000	0.000	0.000
417	A	491	PHE	0	0.079	0.028	56.527	-0.123	-0.123	0.000	0.000	0.000	0.000
418	A	492	VAL	0	0.029	0.027	61.750	-0.084	-0.084	0.000	0.000	0.000	0.000
419	A	493	LEU	0	-0.020	-0.007	63.649	-0.117	-0.117	0.000	0.000	0.000	0.000
420	A	494	GLN	0	0.043	0.016	63.620	-0.084	-0.084	0.000	0.000	0.000	0.000
421	A	495	HIS	0	0.047	0.029	62.158	-0.109	-0.109	0.000	0.000	0.000	0.000
422	A	496	ILE	0	-0.012	0.001	67.179	-0.100	-0.100	0.000	0.000	0.000	0.000
423	A	497	CYS	0	-0.036	-0.016	69.674	-0.114	-0.114	0.000	0.000	0.000	0.000
424	A	498	TYR	0	-0.021	-0.001	69.651	-0.055	-0.055	0.000	0.000	0.000	0.000
425	A	499	ILE	0	-0.017	-0.009	69.054	-0.085	-0.085	0.000	0.000	0.000	0.000
426	A	500	MET	0	-0.038	-0.026	72.821	-0.102	-0.102	0.000	0.000	0.000	0.000
427	A	501	ALA	0	0.017	-0.005	74.855	-0.080	-0.080	0.000	0.000	0.000	0.000
428	A	502	GLU	-1	-0.839	-0.914	74.441	4.229	4.229	0.000	0.000	0.000	0.000
429	A	503	ILE	0	-0.059	-0.037	76.157	-0.068	-0.068	0.000	0.000	0.000	0.000
430	A	504	CYS	0	-0.121	-0.056	78.713	-0.087	-0.087	0.000	0.000	0.000	0.000
431	A	505	ASN	0	0.012	0.005	79.530	-0.081	-0.081	0.000	0.000	0.000	0.000
432	A	506	ALA	0	-0.053	-0.013	81.002	-0.028	-0.028	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.018	-0.012	82.841	-0.046	-0.046	0.000	0.000	0.000	0.000
434	A	508	VAL	0	0.044	0.028	84.284	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	509	PRO	0	-0.026	-0.035	85.754	0.032	0.032	0.000	0.000	0.000	0.000
436	A	510	GLN	0	0.002	0.009	85.525	-0.031	-0.031	0.000	0.000	0.000	0.000
437	A	511	ILE	0	0.058	0.025	80.689	0.012	0.012	0.000	0.000	0.000	0.000
438	A	512	ARG	1	0.994	1.005	82.945	-3.666	-3.666	0.000	0.000	0.000	0.000
439	A	513	GLN	0	-0.030	-0.036	84.425	0.008	0.008	0.000	0.000	0.000	0.000
440	A	514	ARG	1	0.854	0.911	82.100	-3.834	-3.834	0.000	0.000	0.000	0.000
441	A	515	VAL	0	0.062	0.025	79.309	0.019	0.019	0.000	0.000	0.000	0.000
442	A	516	HIS	1	0.862	0.921	81.516	-3.868	-3.868	0.000	0.000	0.000	0.000
443	A	517	GLN	0	-0.011	0.007	83.714	-0.018	-0.018	0.000	0.000	0.000	0.000
444	A	518	ILE	0	0.021	0.007	79.126	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	519	LEU	0	-0.041	-0.024	77.785	0.022	0.022	0.000	0.000	0.000	0.000
446	A	520	ASN	0	-0.013	-0.001	81.039	0.017	0.017	0.000	0.000	0.000	0.000
447	A	521	MET	0	-0.043	-0.015	83.796	-0.024	-0.024	0.000	0.000	0.000	0.000
448	A	522	ARG	1	0.927	0.976	74.670	-4.214	-4.214	0.000	0.000	0.000	0.000
449	A	523	GLY	0	-0.006	0.016	79.333	0.052	0.052	0.000	0.000	0.000	0.000
450	A	524	SER	0	0.018	0.018	76.765	0.026	0.026	0.000	0.000	0.000	0.000
451	A	525	SER	0	-0.016	-0.014	77.612	-0.052	-0.052	0.000	0.000	0.000	0.000
452	A	526	ILE	0	0.051	0.007	77.670	0.042	0.042	0.000	0.000	0.000	0.000
453	A	527	LYS	1	0.971	0.965	77.731	-3.987	-3.987	0.000	0.000	0.000	0.000
454	A	528	ILE	0	0.035	0.041	72.329	0.031	0.031	0.000	0.000	0.000	0.000
455	A	529	VAL	0	0.053	0.021	72.933	0.060	0.060	0.000	0.000	0.000	0.000
456	A	530	ARG	1	0.859	0.926	73.437	-4.018	-4.018	0.000	0.000	0.000	0.000
457	A	531	HIS	0	-0.033	-0.004	68.573	-0.056	-0.056	0.000	0.000	0.000	0.000
458	A	532	ILE	0	0.062	0.014	67.729	0.034	0.034	0.000	0.000	0.000	0.000
459	A	533	ILE	0	-0.020	-0.001	68.941	0.048	0.048	0.000	0.000	0.000	0.000
460	A	534	LYS	1	0.935	0.962	70.398	-4.292	-4.292	0.000	0.000	0.000	0.000
461	A	535	GLU	-1	-0.864	-0.918	64.130	5.016	5.016	0.000	0.000	0.000	0.000
462	A	536	TYR	0	-0.052	-0.025	64.683	0.073	0.073	0.000	0.000	0.000	0.000
463	A	537	ALA	0	-0.049	-0.029	66.141	0.034	0.034	0.000	0.000	0.000	0.000
464	A	538	GLU	-1	-0.950	-0.976	65.814	4.835	4.835	0.000	0.000	0.000	0.000
465	A	539	ASN	0	-0.048	-0.032	61.626	0.114	0.114	0.000	0.000	0.000	0.000
466	A	540	ILE	0	-0.021	0.007	62.017	0.070	0.070	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.042	-0.046	61.571	0.010	0.010	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.813	-0.896	56.315	5.607	5.607	0.000	0.000	0.000	0.000
469	A	543	GLY	0	0.022	0.018	55.764	0.029	0.029	0.000	0.000	0.000	0.000
470	A	544	ARG	1	0.830	0.916	56.450	-5.296	-5.296	0.000	0.000	0.000	0.000
471	A	545	SER	0	0.038	0.013	59.933	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	546	PRO	0	0.095	0.030	61.402	-0.058	-0.058	0.000	0.000	0.000	0.000
473	A	547	GLU	-1	-0.918	-0.944	64.183	4.588	4.588	0.000	0.000	0.000	0.000
474	A	548	PHE	0	-0.048	-0.044	64.130	-0.077	-0.077	0.000	0.000	0.000	0.000
475	A	549	ARG	1	0.904	0.948	60.826	-5.266	-5.266	0.000	0.000	0.000	0.000
476	A	550	GLU	-1	-0.898	-0.943	65.804	4.569	4.569	0.000	0.000	0.000	0.000
477	A	551	ASN	0	-0.037	-0.016	69.200	-0.139	-0.139	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.775	-0.862	66.928	4.646	4.646	0.000	0.000	0.000	0.000
479	A	553	GLN	0	0.034	0.025	66.518	0.016	0.016	0.000	0.000	0.000	0.000
480	A	554	LYS	1	0.941	0.974	70.461	-4.242	-4.242	0.000	0.000	0.000	0.000
481	A	555	ARG	1	0.766	0.850	69.694	-4.605	-4.605	0.000	0.000	0.000	0.000
482	A	556	ILE	0	-0.010	-0.012	68.665	-0.063	-0.063	0.000	0.000	0.000	0.000
483	A	557	LEU	0	0.006	-0.002	72.614	-0.055	-0.055	0.000	0.000	0.000	0.000
484	A	558	GLY	0	0.005	0.015	75.170	-0.058	-0.058	0.000	0.000	0.000	0.000
485	A	559	LEU	0	-0.043	-0.011	74.336	-0.055	-0.055	0.000	0.000	0.000	0.000
486	A	560	LEU	0	-0.036	-0.025	75.278	-0.043	-0.043	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.943	-0.968	79.194	3.895	3.895	0.000	0.000	0.000	0.000
488	A	562	ASN	0	-0.068	-0.047	82.367	-0.024	-0.024	0.000	0.000	0.000	0.000
489	A	563	PHE	-1	-0.951	-0.950	77.273	3.886	3.886	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLU )