FMO DATABASE

FMODB ID: ZNN1N

Calculation Name: 5KEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KEI

Chain ID: A

ChEMBL ID:

UniProt ID: A0R0V0

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	532
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10098599.729303
FMO2-HF: Nuclear repulsion	9903406.539776
FMO2-HF: Total energy	-195193.189527
FMO2-MP2: Total energy	-195771.750778

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:18:GLN)

Summations of interaction energy for fragment #1(A:18:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.379	-4.877	0.997	-2.649	-3.849	0.009

Interaction energy analysis for fragmet #1(A:18:GLN)

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 : -0.012

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	20	SER	0	0.018	0.018	3.807	0.120	2.199	-0.033	-0.949	-1.098	0.000
4	A	21	LEU	0	0.019	0.008	6.412	0.194	0.194	0.000	0.000	0.000	0.000
5	A	22	LEU	0	0.024	-0.015	7.872	0.096	0.096	0.000	0.000	0.000	0.000
6	A	23	ALA	0	-0.027	-0.003	8.924	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.019	0.030	10.617	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	25	PHE	0	0.021	0.003	12.778	0.015	0.015	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.012	0.011	14.503	0.032	0.032	0.000	0.000	0.000	0.000
10	A	27	PRO	0	-0.009	-0.002	15.796	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	28	PHE	0	0.006	-0.003	17.861	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	29	PRO	0	0.020	0.013	20.638	0.035	0.035	0.000	0.000	0.000	0.000
13	A	30	ALA	0	0.051	0.017	21.882	0.006	0.006	0.000	0.000	0.000	0.000
14	A	31	GLU	-1	-0.890	-0.953	23.010	0.245	0.245	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.895	0.948	25.682	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	33	ALA	0	0.018	0.020	22.293	0.002	0.002	0.000	0.000	0.000	0.000
17	A	34	GLN	0	0.004	-0.002	24.238	0.032	0.032	0.000	0.000	0.000	0.000
18	A	35	ALA	0	-0.016	-0.005	26.300	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	36	TYR	0	0.076	0.033	25.452	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	37	ARG	1	0.861	0.931	23.153	-0.448	-0.448	0.000	0.000	0.000	0.000
21	A	38	ALA	0	-0.084	-0.039	27.163	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	39	ALA	0	-0.012	0.006	30.674	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	40	GLY	0	-0.039	-0.009	30.174	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	41	TYR	0	-0.079	-0.107	27.969	0.007	0.007	0.000	0.000	0.000	0.000
25	A	42	TRP	0	-0.028	-0.021	21.089	0.030	0.030	0.000	0.000	0.000	0.000
26	A	43	ARG	1	0.912	0.945	24.416	-0.310	-0.310	0.000	0.000	0.000	0.000
27	A	44	ASP	-1	-0.856	-0.922	20.985	0.517	0.517	0.000	0.000	0.000	0.000
28	A	45	GLN	0	-0.048	-0.011	20.371	0.087	0.087	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.034	0.020	14.076	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	47	LEU	0	0.067	0.023	17.505	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.845	-0.926	16.824	0.785	0.785	0.000	0.000	0.000	0.000
32	A	49	SER	0	-0.041	-0.037	18.982	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.033	0.015	21.318	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	51	LEU	0	-0.010	0.009	21.963	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	52	ARG	1	0.767	0.882	18.796	-0.633	-0.633	0.000	0.000	0.000	0.000
36	A	53	THR	0	-0.039	-0.038	23.802	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	54	ALA	0	0.043	0.034	26.575	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	55	ALA	0	-0.011	-0.002	26.417	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.877	0.927	23.440	-0.474	-0.474	0.000	0.000	0.000	0.000
40	A	57	THR	0	-0.064	-0.022	29.617	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	58	TRP	0	-0.009	0.001	31.167	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	59	PRO	0	-0.001	0.012	31.544	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.909	-0.980	32.625	0.188	0.188	0.000	0.000	0.000	0.000
44	A	61	HIS	0	0.002	0.020	34.610	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	62	ILE	0	-0.022	-0.023	33.852	0.011	0.011	0.000	0.000	0.000	0.000
46	A	63	ALA	0	0.010	0.004	29.617	0.001	0.001	0.000	0.000	0.000	0.000
47	A	64	VAL	0	-0.032	-0.020	28.360	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.006	-0.014	31.666	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	66	ASP	-1	-0.791	-0.885	32.081	0.068	0.068	0.000	0.000	0.000	0.000
50	A	67	ALA	0	0.010	0.001	35.010	0.002	0.002	0.000	0.000	0.000	0.000
51	A	68	ASP	-1	-0.880	-0.923	35.694	0.027	0.027	0.000	0.000	0.000	0.000
52	A	69	HIS	1	0.808	0.897	32.726	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.989	0.990	33.756	-0.090	-0.090	0.000	0.000	0.000	0.000
54	A	71	HIS	0	-0.031	0.000	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	72	THR	0	0.071	0.050	31.873	0.007	0.007	0.000	0.000	0.000	0.000
56	A	73	TYR	0	0.019	-0.020	28.362	0.021	0.021	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.020	0.007	27.931	0.028	0.028	0.000	0.000	0.000	0.000
58	A	75	GLU	-1	-0.988	-1.005	27.814	0.183	0.183	0.000	0.000	0.000	0.000
59	A	76	LEU	0	0.019	0.003	24.875	0.007	0.007	0.000	0.000	0.000	0.000
60	A	77	ASP	-1	-0.770	-0.890	23.241	0.477	0.477	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.948	0.975	22.585	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.014	0.009	22.568	0.022	0.022	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.050	0.030	19.679	0.003	0.003	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.784	-0.882	18.362	0.663	0.663	0.000	0.000	0.000	0.000
65	A	82	ARG	0	-0.009	-0.007	17.943	0.021	0.021	0.000	0.000	0.000	0.000
66	A	83	ALA	0	0.025	0.016	18.724	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	84	ALA	0	0.002	0.011	14.293	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	85	ALA	0	-0.045	-0.026	13.617	0.129	0.129	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.048	0.041	14.578	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	87	ILE	0	-0.026	-0.022	11.506	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	88	ALA	0	0.004	-0.004	10.006	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	89	GLY	0	-0.046	-0.013	10.197	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.044	-0.017	12.214	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	91	GLY	0	-0.052	-0.027	8.068	-0.345	-0.345	0.000	0.000	0.000	0.000
75	A	92	ILE	0	-0.030	0.001	6.573	-0.570	-0.570	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.885	0.945	2.881	-8.852	-5.828	1.031	-1.616	-2.439	0.009
77	A	94	PRO	0	0.041	0.001	4.122	-0.830	-0.703	0.000	-0.039	-0.088	0.000
78	A	95	GLY	0	-0.033	-0.003	4.107	0.979	1.176	0.000	-0.041	-0.155	0.000
79	A	96	ASP	-1	-0.834	-0.918	4.875	-4.354	-4.279	-0.001	-0.004	-0.069	0.000
80	A	97	ARG	1	0.827	0.911	6.763	2.191	2.191	0.000	0.000	0.000	0.000
81	A	98	VAL	0	0.000	0.010	10.451	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.004	-0.001	13.348	0.119	0.119	0.000	0.000	0.000	0.000
83	A	100	VAL	0	0.021	0.006	16.670	0.017	0.017	0.000	0.000	0.000	0.000
84	A	101	GLN	0	-0.042	-0.034	19.553	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	102	LEU	0	0.016	0.008	22.456	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	103	PRO	0	0.019	0.017	25.525	0.009	0.009	0.000	0.000	0.000	0.000
87	A	104	ASN	0	-0.016	-0.018	28.399	0.012	0.012	0.000	0.000	0.000	0.000
88	A	105	THR	0	0.019	0.025	27.717	0.002	0.002	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.041	-0.007	28.693	0.011	0.011	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.691	-0.801	24.484	0.152	0.152	0.000	0.000	0.000	0.000
91	A	108	PHE	0	-0.009	0.001	23.687	0.018	0.018	0.000	0.000	0.000	0.000
92	A	109	ALA	0	-0.008	-0.007	23.127	0.023	0.023	0.000	0.000	0.000	0.000
93	A	110	VAL	0	-0.040	-0.014	21.964	0.049	0.049	0.000	0.000	0.000	0.000
94	A	111	ALA	0	0.036	0.005	19.731	0.051	0.051	0.000	0.000	0.000	0.000
95	A	112	LEU	0	-0.017	0.009	18.297	0.047	0.047	0.000	0.000	0.000	0.000
96	A	113	PHE	0	0.017	-0.014	17.725	0.071	0.071	0.000	0.000	0.000	0.000
97	A	114	GLY	0	0.052	0.030	17.139	0.099	0.099	0.000	0.000	0.000	0.000
98	A	115	LEU	0	-0.018	-0.021	13.841	0.115	0.115	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.052	-0.023	12.881	0.186	0.186	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.750	0.875	13.132	-0.401	-0.401	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.011	0.006	10.570	0.163	0.163	0.000	0.000	0.000	0.000
102	A	119	GLY	0	-0.043	-0.022	8.908	0.662	0.662	0.000	0.000	0.000	0.000
103	A	120	ALA	0	-0.019	0.008	8.941	0.161	0.161	0.000	0.000	0.000	0.000
104	A	121	VAL	0	-0.026	-0.019	9.325	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	122	PRO	0	-0.021	0.001	11.673	-0.220	-0.220	0.000	0.000	0.000	0.000
106	A	123	VAL	0	0.028	0.009	14.524	0.015	0.015	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.018	-0.010	16.949	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	125	CYS	0	-0.033	-0.006	20.034	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	126	LEU	0	0.012	-0.005	22.685	0.030	0.030	0.000	0.000	0.000	0.000
110	A	127	PRO	0	0.063	0.028	26.465	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	128	GLY	0	-0.034	-0.016	28.724	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.008	0.024	24.673	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.903	0.928	27.185	0.140	0.140	0.000	0.000	0.000	0.000
114	A	131	LEU	0	0.072	0.027	23.558	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	132	ALA	0	0.016	0.013	23.971	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.846	-0.917	23.825	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.021	0.006	20.915	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	135	THR	0	0.030	0.016	19.337	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	136	HIS	0	0.002	0.014	18.901	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	137	PHE	0	0.005	-0.020	18.150	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.016	0.026	15.082	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	139	GLU	-1	-0.896	-0.955	13.893	-0.776	-0.776	0.000	0.000	0.000	0.000
123	A	140	VAL	0	-0.056	-0.008	14.371	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	141	SER	0	-0.040	-0.051	12.750	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.021	-0.004	8.737	-0.164	-0.164	0.000	0.000	0.000	0.000
126	A	143	ALA	0	-0.043	-0.002	9.195	-0.342	-0.342	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.053	0.030	6.999	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	145	ALA	0	-0.067	-0.048	10.424	0.101	0.101	0.000	0.000	0.000	0.000
129	A	146	LEU	0	-0.008	-0.001	13.714	0.020	0.020	0.000	0.000	0.000	0.000
130	A	147	VAL	0	-0.014	0.004	17.219	0.019	0.019	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.011	-0.010	19.795	0.004	0.004	0.000	0.000	0.000	0.000
132	A	149	ALA	0	0.068	0.035	23.431	0.016	0.016	0.000	0.000	0.000	0.000
133	A	150	ASP	-1	-0.907	-0.949	26.997	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	151	THR	0	-0.010	0.002	29.831	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	152	ALA	0	0.015	-0.007	29.957	0.003	0.003	0.000	0.000	0.000	0.000
136	A	153	GLY	0	-0.029	-0.003	31.015	0.003	0.003	0.000	0.000	0.000	0.000
137	A	154	GLY	0	-0.040	-0.024	32.155	0.002	0.002	0.000	0.000	0.000	0.000
138	A	155	PHE	0	-0.062	-0.043	29.590	0.002	0.002	0.000	0.000	0.000	0.000
139	A	156	ASP	-1	-0.782	-0.883	30.303	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	157	HIS	0	0.059	0.024	26.216	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	158	ARG	1	0.894	0.941	25.793	0.120	0.120	0.000	0.000	0.000	0.000
142	A	159	ASP	-1	-0.893	-0.970	26.044	-0.244	-0.244	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.034	-0.007	23.784	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	161	ALA	0	0.011	0.004	21.706	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	162	ARG	1	0.832	0.908	21.655	0.212	0.212	0.000	0.000	0.000	0.000
146	A	163	GLU	-1	-0.947	-0.977	23.252	-0.382	-0.382	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.048	-0.011	18.273	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	165	VAL	0	0.013	0.007	17.090	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	166	ARG	1	0.894	0.968	18.701	0.409	0.409	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.089	-0.062	20.248	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	168	HIS	0	-0.014	0.004	15.479	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	169	PRO	0	0.028	0.009	14.999	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.940	-0.966	10.346	-2.015	-2.015	0.000	0.000	0.000	0.000
154	A	171	VAL	0	-0.063	-0.010	11.137	-0.157	-0.157	0.000	0.000	0.000	0.000
155	A	172	ARG	1	0.953	0.972	10.783	1.550	1.550	0.000	0.000	0.000	0.000
156	A	173	HIS	0	-0.061	-0.028	11.131	0.176	0.176	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.039	0.019	15.457	0.007	0.007	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.023	-0.018	15.846	0.030	0.030	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.031	0.009	20.010	0.013	0.013	0.000	0.000	0.000	0.000
160	A	177	ASP	-1	-0.953	-0.986	23.761	0.017	0.017	0.000	0.000	0.000	0.000
161	A	178	GLY	0	0.043	0.017	25.898	0.000	0.000	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-1.016	-0.990	27.961	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	180	ALA	0	0.018	-0.002	24.467	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	181	ALA	0	-0.045	-0.024	25.891	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.901	-0.930	24.440	-0.297	-0.297	0.000	0.000	0.000	0.000
166	A	183	PHE	0	-0.043	-0.020	21.091	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	184	LEU	0	0.016	0.009	16.625	0.028	0.028	0.000	0.000	0.000	0.000
168	A	185	SER	0	0.054	0.030	21.134	0.015	0.015	0.000	0.000	0.000	0.000
169	A	186	TRP	0	0.007	-0.024	18.051	0.016	0.016	0.000	0.000	0.000	0.000
170	A	187	ALA	0	0.022	0.019	22.201	0.041	0.041	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.994	-0.998	23.005	-0.069	-0.069	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.009	-0.003	16.907	0.022	0.022	0.000	0.000	0.000	0.000
173	A	190	THR	0	-0.060	-0.046	18.795	0.064	0.064	0.000	0.000	0.000	0.000
174	A	191	ARG	1	0.793	0.846	20.596	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	192	ALA	0	-0.068	-0.044	23.472	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	193	ALA	0	0.038	0.037	19.223	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	194	PRO	0	-0.071	-0.030	20.094	0.053	0.053	0.000	0.000	0.000	0.000
178	A	195	GLY	0	0.019	-0.007	17.123	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.065	-0.040	14.566	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.014	0.013	15.393	0.008	0.008	0.000	0.000	0.000	0.000
181	A	198	PRO	0	-0.042	0.007	10.079	0.045	0.045	0.000	0.000	0.000	0.000
182	A	199	GLU	-1	-0.931	-0.962	11.429	1.216	1.216	0.000	0.000	0.000	0.000
183	A	200	ILE	0	-0.041	-0.019	8.719	0.708	0.708	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.011	-0.025	9.556	-0.414	-0.414	0.000	0.000	0.000	0.000
185	A	202	PRO	0	-0.031	-0.008	10.128	0.079	0.079	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.817	-0.911	11.114	0.773	0.773	0.000	0.000	0.000	0.000
187	A	204	PRO	0	0.007	0.008	13.256	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	205	ALA	0	-0.008	-0.020	16.207	-0.113	-0.113	0.000	0.000	0.000	0.000
189	A	206	ALA	0	-0.010	0.000	11.547	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	207	PRO	0	-0.057	-0.046	11.938	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.016	0.003	12.388	0.117	0.117	0.000	0.000	0.000	0.000
192	A	209	LEU	0	0.022	-0.004	13.952	0.019	0.019	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.039	-0.021	13.377	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	211	LEU	0	-0.009	0.001	16.952	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	212	VAL	0	0.025	0.019	20.510	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.053	-0.022	22.784	0.022	0.022	0.000	0.000	0.000	0.000
197	A	214	GLY	0	-0.027	-0.010	25.493	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	215	GLY	0	-0.024	-0.015	28.448	0.009	0.009	0.000	0.000	0.000	0.000
199	A	216	THR	0	0.002	-0.001	30.088	0.004	0.004	0.000	0.000	0.000	0.000
200	A	217	THR	0	-0.056	-0.006	30.131	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	218	GLY	0	0.005	0.005	29.433	0.002	0.002	0.000	0.000	0.000	0.000
202	A	219	ALA	0	0.035	0.008	24.287	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	220	PRO	0	-0.016	-0.004	24.001	0.017	0.017	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.978	0.986	21.910	0.064	0.064	0.000	0.000	0.000	0.000
205	A	222	LEU	0	0.027	0.013	16.389	0.018	0.018	0.000	0.000	0.000	0.000
206	A	223	ILE	0	-0.014	-0.012	19.529	0.007	0.007	0.000	0.000	0.000	0.000
207	A	224	PRO	0	-0.027	0.007	15.700	0.013	0.013	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.822	0.921	17.379	-0.168	-0.168	0.000	0.000	0.000	0.000
209	A	226	THR	0	-0.049	-0.084	16.406	0.040	0.040	0.000	0.000	0.000	0.000
210	A	227	HIS	0	0.082	0.047	12.870	-0.124	-0.124	0.000	0.000	0.000	0.000
211	A	228	GLN	0	0.009	-0.003	18.018	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	229	ASP	-1	-0.765	-0.793	20.549	0.258	0.258	0.000	0.000	0.000	0.000
213	A	230	TYR	0	0.042	0.000	20.503	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	231	VAL	0	0.024	0.015	21.155	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	232	TYR	0	-0.008	0.013	23.712	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	233	ASN	0	0.046	0.019	25.476	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	234	ALA	0	0.019	0.029	26.300	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	235	THR	0	-0.039	-0.036	27.194	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	236	ALA	0	0.024	0.018	29.686	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	237	SER	0	-0.001	-0.027	30.393	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.017	0.006	32.038	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.972	-0.973	33.722	0.167	0.167	0.000	0.000	0.000	0.000
223	A	240	LEU	0	-0.073	-0.025	35.491	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	241	CYS	0	-0.065	-0.044	35.905	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	242	ARG	1	0.899	0.944	38.246	-0.128	-0.128	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.041	-0.010	33.861	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	244	THR	0	0.015	-0.001	37.548	0.008	0.008	0.000	0.000	0.000	0.000
228	A	245	ALA	0	0.020	0.000	36.771	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	246	ASP	-1	-0.929	-0.959	37.772	0.122	0.122	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.832	-0.886	38.105	0.109	0.109	0.000	0.000	0.000	0.000
231	A	248	VAL	0	0.035	0.023	37.813	0.008	0.008	0.000	0.000	0.000	0.000
232	A	249	TYR	0	0.020	0.001	32.233	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.010	0.004	35.594	0.002	0.002	0.000	0.000	0.000	0.000
234	A	251	VAL	0	-0.016	-0.010	30.592	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	252	ALA	0	0.020	0.005	33.849	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.027	-0.006	32.699	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	254	PRO	0	0.005	-0.004	28.912	0.006	0.006	0.000	0.000	0.000	0.000
238	A	255	ALA	0	0.071	0.025	27.282	0.004	0.004	0.000	0.000	0.000	0.000
239	A	256	ALA	0	0.003	0.007	23.705	0.019	0.019	0.000	0.000	0.000	0.000
240	A	257	HIS	0	-0.012	0.012	24.343	0.010	0.010	0.000	0.000	0.000	0.000
241	A	258	ASN	0	0.110	0.029	25.737	0.032	0.032	0.000	0.000	0.000	0.000
242	A	259	PHE	0	-0.050	-0.017	26.593	0.015	0.015	0.000	0.000	0.000	0.000
243	A	260	PRO	0	0.038	0.013	29.327	0.010	0.010	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.009	0.018	22.282	0.015	0.015	0.000	0.000	0.000	0.000
245	A	262	ALA	0	-0.014	-0.027	25.274	0.025	0.025	0.000	0.000	0.000	0.000
246	A	263	CYS	0	-0.053	0.015	27.424	0.008	0.008	0.000	0.000	0.000	0.000
247	A	264	PRO	0	0.070	0.028	30.746	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.009	-0.001	29.707	0.016	0.016	0.000	0.000	0.000	0.000
249	A	266	LEU	0	0.051	0.023	25.581	0.008	0.008	0.000	0.000	0.000	0.000
250	A	267	LEU	0	0.000	0.001	22.733	0.018	0.018	0.000	0.000	0.000	0.000
251	A	268	GLY	0	0.044	0.016	26.935	0.016	0.016	0.000	0.000	0.000	0.000
252	A	269	ALA	0	-0.008	0.020	29.825	0.005	0.005	0.000	0.000	0.000	0.000
253	A	270	MET	0	-0.024	-0.008	24.994	0.004	0.004	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.118	-0.084	27.533	0.013	0.013	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.065	-0.029	29.756	0.005	0.005	0.000	0.000	0.000	0.000
256	A	273	GLY	0	0.017	0.003	31.965	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.026	0.010	33.327	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	275	THR	0	-0.013	0.023	33.431	0.009	0.009	0.000	0.000	0.000	0.000
259	A	276	THR	0	-0.030	-0.011	30.910	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	277	VAL	0	0.003	-0.005	33.580	0.002	0.002	0.000	0.000	0.000	0.000
261	A	278	PHE	0	-0.018	-0.013	28.167	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	279	THR	0	0.013	0.004	33.730	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	280	THR	0	0.000	-0.008	34.996	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	281	ASP	-1	-0.831	-0.900	36.099	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	282	PRO	0	-0.020	0.008	37.744	0.006	0.006	0.000	0.000	0.000	0.000
266	A	283	SER	0	-0.023	-0.043	40.052	0.002	0.002	0.000	0.000	0.000	0.000
267	A	284	PRO	0	0.013	-0.005	43.522	0.003	0.003	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.945	-0.958	46.395	0.010	0.010	0.000	0.000	0.000	0.000
269	A	286	ALA	0	0.051	0.031	42.833	0.003	0.003	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.000	-0.005	42.192	0.006	0.006	0.000	0.000	0.000	0.000
271	A	288	PHE	0	-0.045	-0.049	43.295	0.005	0.005	0.000	0.000	0.000	0.000
272	A	289	ALA	0	0.004	0.017	45.559	0.003	0.003	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.030	0.017	40.962	0.004	0.004	0.000	0.000	0.000	0.000
274	A	291	ILE	0	-0.050	-0.046	42.771	0.007	0.007	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.998	-0.991	44.116	0.051	0.051	0.000	0.000	0.000	0.000
276	A	293	GLU	-1	-0.954	-0.968	43.451	0.054	0.054	0.000	0.000	0.000	0.000
277	A	294	HIS	0	-0.032	-0.028	40.092	0.010	0.010	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.014	0.012	42.160	0.007	0.007	0.000	0.000	0.000	0.000
279	A	296	VAL	0	-0.036	-0.010	40.034	0.005	0.005	0.000	0.000	0.000	0.000
280	A	297	THR	0	-0.018	-0.024	41.077	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	298	ALA	0	0.013	-0.002	38.327	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	299	THR	0	-0.005	-0.010	37.436	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.001	0.011	34.958	0.001	0.001	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.013	-0.002	36.958	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	302	VAL	0	0.048	0.029	37.216	0.002	0.002	0.000	0.000	0.000	0.000
286	A	303	PRO	0	0.019	-0.008	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	304	ALA	0	-0.031	-0.015	42.039	0.000	0.000	0.000	0.000	0.000	0.000
288	A	305	LEU	0	0.007	0.008	39.507	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	306	ALA	0	0.043	0.023	42.874	0.002	0.002	0.000	0.000	0.000	0.000
290	A	307	LYS	1	0.889	0.947	44.326	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	308	LEU	0	-0.023	-0.015	45.074	0.000	0.000	0.000	0.000	0.000	0.000
292	A	309	TRP	0	0.026	-0.008	41.348	0.003	0.003	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.052	0.026	47.444	0.001	0.001	0.000	0.000	0.000	0.000
294	A	311	GLN	0	-0.116	-0.046	50.136	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	312	ALA	0	0.007	0.009	49.976	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	313	CYS	0	-0.084	-0.023	50.789	0.001	0.001	0.000	0.000	0.000	0.000
297	A	321	LYS	1	0.954	0.961	49.752	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	322	THR	0	0.015	0.008	45.164	0.003	0.003	0.000	0.000	0.000	0.000
299	A	323	LEU	0	-0.037	0.003	42.562	0.004	0.004	0.000	0.000	0.000	0.000
300	A	324	ARG	1	0.769	0.883	40.082	-0.109	-0.109	0.000	0.000	0.000	0.000
301	A	325	LEU	0	-0.046	-0.015	38.500	0.001	0.001	0.000	0.000	0.000	0.000
302	A	326	LEU	0	0.007	0.007	41.147	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	GLN	0	-0.007	-0.023	34.922	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	328	VAL	0	-0.016	-0.013	39.557	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	329	GLY	0	0.077	0.036	36.684	0.004	0.004	0.000	0.000	0.000	0.000
306	A	330	GLY	0	-0.006	-0.010	34.921	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	331	ALA	0	-0.005	-0.013	35.912	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	332	LYS	1	0.894	0.964	39.034	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	333	LEU	0	0.033	0.033	42.206	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	334	ALA	0	-0.035	-0.014	44.561	0.002	0.002	0.000	0.000	0.000	0.000
311	A	335	ALA	0	0.096	0.044	48.060	0.001	0.001	0.000	0.000	0.000	0.000
312	A	336	PRO	0	-0.004	-0.010	50.376	0.001	0.001	0.000	0.000	0.000	0.000
313	A	337	ASP	-1	-0.827	-0.921	48.325	0.011	0.011	0.000	0.000	0.000	0.000
314	A	338	ALA	0	-0.013	-0.007	47.870	0.002	0.002	0.000	0.000	0.000	0.000
315	A	339	ALA	0	0.007	0.012	48.915	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	LEU	0	-0.036	-0.021	51.039	0.001	0.001	0.000	0.000	0.000	0.000
317	A	341	VAL	0	0.036	0.010	46.105	0.001	0.001	0.000	0.000	0.000	0.000
318	A	342	ARG	1	0.829	0.925	48.964	-0.045	-0.045	0.000	0.000	0.000	0.000
319	A	343	GLY	0	-0.036	-0.008	50.699	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	ALA	0	-0.074	-0.034	52.212	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.047	-0.011	46.254	0.000	0.000	0.000	0.000	0.000	0.000
322	A	346	THR	0	0.024	-0.003	45.873	0.003	0.003	0.000	0.000	0.000	0.000
323	A	347	PRO	0	0.006	0.009	48.803	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.020	0.027	46.428	0.001	0.001	0.000	0.000	0.000	0.000
325	A	349	LEU	0	-0.027	-0.008	43.680	0.003	0.003	0.000	0.000	0.000	0.000
326	A	350	GLN	0	-0.016	-0.026	38.519	0.003	0.003	0.000	0.000	0.000	0.000
327	A	351	GLN	0	-0.027	-0.019	41.054	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	352	VAL	0	-0.008	-0.016	34.623	0.007	0.007	0.000	0.000	0.000	0.000
329	A	353	PHE	0	-0.045	-0.017	36.143	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.035	0.007	32.515	0.009	0.009	0.000	0.000	0.000	0.000
331	A	355	MET	0	-0.021	0.004	28.902	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.018	0.000	24.678	0.015	0.015	0.000	0.000	0.000	0.000
333	A	357	GLU	-1	-0.777	-0.875	24.608	0.022	0.022	0.000	0.000	0.000	0.000
334	A	358	GLY	0	0.035	0.009	25.269	0.019	0.019	0.000	0.000	0.000	0.000
335	A	359	LEU	0	-0.053	0.000	27.062	0.001	0.001	0.000	0.000	0.000	0.000
336	A	360	LEU	0	0.017	0.009	29.405	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	361	ASN	0	-0.062	-0.033	32.738	0.009	0.009	0.000	0.000	0.000	0.000
338	A	362	TYR	0	0.084	0.036	32.145	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	363	THR	0	0.034	0.033	38.466	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	ARG	1	0.767	0.849	38.190	-0.102	-0.102	0.000	0.000	0.000	0.000
341	A	365	ILE	0	0.026	0.011	40.986	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	366	GLY	0	-0.041	-0.024	44.058	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	367	ASP	-1	-0.799	-0.860	45.195	0.075	0.075	0.000	0.000	0.000	0.000
344	A	368	PRO	0	0.017	0.007	48.019	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	369	PRO	0	0.046	0.013	50.192	0.000	0.000	0.000	0.000	0.000	0.000
346	A	370	GLU	-1	-0.863	-0.938	51.085	0.046	0.046	0.000	0.000	0.000	0.000
347	A	371	VAL	0	0.017	0.006	46.406	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	372	LEU	0	-0.038	0.012	45.634	0.000	0.000	0.000	0.000	0.000	0.000
349	A	373	GLU	-1	-0.863	-0.938	46.658	0.034	0.034	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.095	-0.060	49.003	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	375	THR	0	-0.042	-0.023	45.116	0.001	0.001	0.000	0.000	0.000	0.000
352	A	376	GLN	0	-0.013	-0.026	40.326	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	377	GLY	0	0.044	0.021	40.060	0.004	0.004	0.000	0.000	0.000	0.000
354	A	378	ARG	1	0.938	0.958	39.918	-0.098	-0.098	0.000	0.000	0.000	0.000
355	A	379	PRO	0	0.038	0.028	35.370	0.003	0.003	0.000	0.000	0.000	0.000
356	A	380	LEU	0	-0.019	0.029	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	381	SER	0	0.012	0.017	31.829	0.011	0.011	0.000	0.000	0.000	0.000
358	A	382	PRO	0	-0.013	-0.010	33.951	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	383	ASP	-1	-0.843	-0.858	32.309	0.170	0.170	0.000	0.000	0.000	0.000
360	A	384	ASP	-1	-0.836	-0.918	31.224	0.151	0.151	0.000	0.000	0.000	0.000
361	A	385	GLU	-1	-0.881	-0.925	32.112	0.127	0.127	0.000	0.000	0.000	0.000
362	A	386	ILE	0	-0.037	-0.031	34.202	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	387	ARG	1	0.905	0.968	35.216	-0.062	-0.062	0.000	0.000	0.000	0.000
364	A	388	ILE	0	-0.020	0.009	38.175	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	389	VAL	0	-0.006	0.004	38.570	0.000	0.000	0.000	0.000	0.000	0.000
366	A	390	ASP	-1	-0.722	-0.857	41.548	0.016	0.016	0.000	0.000	0.000	0.000
367	A	391	GLU	-1	-0.998	-1.024	41.806	0.004	0.004	0.000	0.000	0.000	0.000
368	A	392	VAL	0	-0.041	-0.041	42.131	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	393	GLY	0	-0.006	-0.002	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	394	ASN	0	-0.085	-0.045	40.669	0.010	0.010	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.850	-0.933	41.093	0.055	0.055	0.000	0.000	0.000	0.000
372	A	396	VAL	0	-0.036	-0.006	43.693	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	397	PRO	0	-0.012	-0.018	46.332	0.004	0.004	0.000	0.000	0.000	0.000
374	A	398	PRO	0	0.019	-0.005	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	399	GLY	0	0.002	0.014	47.841	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	400	ALA	0	-0.050	-0.022	48.390	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	401	GLU	-1	-0.907	-0.984	45.687	0.015	0.015	0.000	0.000	0.000	0.000
378	A	402	GLY	0	0.032	0.009	43.234	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	403	GLU	-1	-0.932	-0.981	35.778	0.003	0.003	0.000	0.000	0.000	0.000
380	A	404	LEU	0	-0.011	0.009	35.306	0.006	0.006	0.000	0.000	0.000	0.000
381	A	405	LEU	0	-0.014	0.013	33.916	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	406	VAL	0	-0.010	-0.003	30.097	0.006	0.006	0.000	0.000	0.000	0.000
383	A	407	ARG	1	0.855	0.920	28.255	-0.131	-0.131	0.000	0.000	0.000	0.000
384	A	408	GLY	0	0.076	0.037	28.234	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	409	PRO	0	-0.044	-0.021	26.671	0.009	0.009	0.000	0.000	0.000	0.000
386	A	410	TYR	0	-0.030	-0.048	24.338	0.029	0.029	0.000	0.000	0.000	0.000
387	A	411	THR	0	-0.033	-0.009	24.935	-0.019	-0.019	0.000	0.000	0.000	0.000
388	A	412	LEU	0	-0.067	-0.009	21.338	0.017	0.017	0.000	0.000	0.000	0.000
389	A	413	ASN	0	0.011	-0.015	21.238	-0.023	-0.023	0.000	0.000	0.000	0.000
390	A	414	GLY	0	0.050	0.018	20.760	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	415	TYR	0	-0.096	-0.101	20.116	0.014	0.014	0.000	0.000	0.000	0.000
392	A	416	PHE	0	-0.058	-0.033	10.739	0.025	0.025	0.000	0.000	0.000	0.000
393	A	417	ASN	0	-0.067	-0.046	13.598	0.013	0.013	0.000	0.000	0.000	0.000
394	A	418	ALA	0	0.020	0.005	15.503	-0.037	-0.037	0.000	0.000	0.000	0.000
395	A	419	GLU	-1	-0.914	-0.951	18.550	-0.095	-0.095	0.000	0.000	0.000	0.000
396	A	420	ALA	0	0.070	0.041	20.202	0.026	0.026	0.000	0.000	0.000	0.000
397	A	421	ALA	0	-0.019	-0.019	22.827	0.021	0.021	0.000	0.000	0.000	0.000
398	A	422	ASN	0	0.030	0.027	19.600	0.027	0.027	0.000	0.000	0.000	0.000
399	A	423	GLU	-1	-0.861	-0.922	23.777	-0.051	-0.051	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.830	0.941	26.178	0.088	0.088	0.000	0.000	0.000	0.000
401	A	425	SER	0	-0.080	-0.062	26.434	0.005	0.005	0.000	0.000	0.000	0.000
402	A	426	PHE	0	-0.020	0.004	23.938	0.013	0.013	0.000	0.000	0.000	0.000
403	A	427	SER	0	-0.035	-0.004	28.477	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	428	PRO	0	0.011	-0.003	29.250	0.005	0.005	0.000	0.000	0.000	0.000
405	A	429	ASP	-1	-0.922	-0.949	29.401	0.090	0.090	0.000	0.000	0.000	0.000
406	A	430	GLY	0	-0.020	-0.009	27.546	0.017	0.017	0.000	0.000	0.000	0.000
407	A	431	PHE	0	-0.065	-0.043	28.025	0.009	0.009	0.000	0.000	0.000	0.000
408	A	432	TYR	0	0.049	0.015	27.596	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	433	ARG	1	0.850	0.918	29.455	0.005	0.005	0.000	0.000	0.000	0.000
410	A	434	SER	0	0.008	-0.018	31.619	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	435	GLY	0	0.020	0.023	32.959	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	436	ASP	-1	-0.890	-0.943	35.159	0.009	0.009	0.000	0.000	0.000	0.000
413	A	437	ARG	1	0.862	0.935	37.704	0.004	0.004	0.000	0.000	0.000	0.000
414	A	438	VAL	0	0.023	0.003	39.355	0.001	0.001	0.000	0.000	0.000	0.000
415	A	439	ARG	1	0.889	0.945	42.389	-0.027	-0.027	0.000	0.000	0.000	0.000
416	A	440	ARG	1	0.982	0.989	40.805	-0.066	-0.066	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.032	-0.005	45.130	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	442	ALA	0	0.000	-0.016	48.212	0.004	0.004	0.000	0.000	0.000	0.000
419	A	443	ASP	-1	-0.874	-0.923	50.229	0.044	0.044	0.000	0.000	0.000	0.000
420	A	444	GLY	0	-0.031	-0.020	52.881	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	445	PRO	0	-0.014	-0.025	53.356	0.003	0.003	0.000	0.000	0.000	0.000
422	A	446	LEU	0	0.003	0.005	49.287	0.003	0.003	0.000	0.000	0.000	0.000
423	A	447	ALA	0	0.018	0.023	48.479	0.001	0.001	0.000	0.000	0.000	0.000
424	A	448	GLY	0	-0.027	-0.014	45.707	0.004	0.004	0.000	0.000	0.000	0.000
425	A	449	TYR	0	-0.113	-0.080	43.534	0.007	0.007	0.000	0.000	0.000	0.000
426	A	450	LEU	0	0.007	-0.002	38.805	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	451	GLU	-1	-0.830	-0.910	43.106	0.026	0.026	0.000	0.000	0.000	0.000
428	A	452	VAL	0	-0.022	-0.001	39.490	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	453	THR	0	-0.037	-0.031	42.511	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	454	GLY	0	-0.026	-0.020	42.526	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	455	ARG	1	0.875	0.951	33.805	0.016	0.016	0.000	0.000	0.000	0.000
432	A	456	ILE	0	0.030	0.015	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	457	LYS	1	0.913	0.947	39.625	0.022	0.022	0.000	0.000	0.000	0.000
434	A	458	ASP	-1	-0.840	-0.918	40.249	-0.036	-0.036	0.000	0.000	0.000	0.000
435	A	459	VAL	0	-0.044	-0.009	42.057	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	460	ILE	0	0.003	0.001	42.344	0.002	0.002	0.000	0.000	0.000	0.000
437	A	461	VAL	0	-0.024	-0.018	46.108	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	462	ARG	1	0.868	0.926	46.394	0.068	0.068	0.000	0.000	0.000	0.000
439	A	463	GLY	0	-0.008	-0.015	49.507	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	464	GLY	0	-0.061	-0.034	52.691	0.003	0.003	0.000	0.000	0.000	0.000
441	A	465	GLU	-1	-0.934	-0.964	47.501	-0.058	-0.058	0.000	0.000	0.000	0.000
442	A	466	ASN	0	-0.052	-0.031	47.888	0.004	0.004	0.000	0.000	0.000	0.000
443	A	467	VAL	0	0.034	0.022	42.156	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	468	SER	0	-0.016	-0.005	39.247	0.005	0.005	0.000	0.000	0.000	0.000
445	A	469	ALA	0	0.040	0.008	39.564	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	470	LEU	0	0.006	0.000	35.870	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	471	ASP	-1	-0.860	-0.944	34.832	-0.104	-0.104	0.000	0.000	0.000	0.000
448	A	472	LEU	0	-0.003	0.012	35.073	-0.010	-0.010	0.000	0.000	0.000	0.000
449	A	473	GLU	-1	-0.768	-0.885	33.487	-0.073	-0.073	0.000	0.000	0.000	0.000
450	A	474	GLU	-1	-0.900	-0.965	29.368	-0.116	-0.116	0.000	0.000	0.000	0.000
451	A	475	HIS	0	0.034	0.028	30.252	-0.028	-0.028	0.000	0.000	0.000	0.000
452	A	476	LEU	0	-0.039	-0.023	31.372	-0.015	-0.015	0.000	0.000	0.000	0.000
453	A	477	LEU	0	0.006	0.004	27.631	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	478	THR	0	-0.073	-0.016	26.459	-0.020	-0.020	0.000	0.000	0.000	0.000
455	A	479	HIS	0	0.029	0.020	26.747	-0.029	-0.029	0.000	0.000	0.000	0.000
456	A	480	PRO	0	0.065	0.027	23.916	0.007	0.007	0.000	0.000	0.000	0.000
457	A	481	SER	0	-0.040	-0.033	25.055	0.001	0.001	0.000	0.000	0.000	0.000
458	A	482	VAL	0	-0.047	-0.016	27.759	0.018	0.018	0.000	0.000	0.000	0.000
459	A	483	TRP	0	-0.027	0.007	20.919	-0.025	-0.025	0.000	0.000	0.000	0.000
460	A	484	ALA	0	0.044	0.014	26.960	0.006	0.006	0.000	0.000	0.000	0.000
461	A	485	ALA	0	-0.007	-0.021	29.688	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	486	ALA	0	-0.029	-0.020	33.017	0.008	0.008	0.000	0.000	0.000	0.000
463	A	487	ALA	0	-0.012	0.005	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	488	VAL	0	-0.030	-0.033	39.274	0.007	0.007	0.000	0.000	0.000	0.000
465	A	489	ALA	0	0.058	0.042	42.444	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	490	LEU	0	-0.038	-0.029	45.845	0.003	0.003	0.000	0.000	0.000	0.000
467	A	491	PRO	0	0.028	0.014	48.726	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	492	ASP	-1	-0.853	-0.930	51.672	-0.052	-0.052	0.000	0.000	0.000	0.000
469	A	493	GLU	-1	-0.973	-0.980	53.667	-0.038	-0.038	0.000	0.000	0.000	0.000
470	A	494	PHE	0	-0.057	-0.029	55.046	0.001	0.001	0.000	0.000	0.000	0.000
471	A	495	LEU	0	-0.066	-0.039	49.840	0.000	0.000	0.000	0.000	0.000	0.000
472	A	496	GLY	0	0.010	0.031	53.098	0.001	0.001	0.000	0.000	0.000	0.000
473	A	497	GLU	-1	-0.888	-0.956	49.001	-0.035	-0.035	0.000	0.000	0.000	0.000
474	A	498	LYS	1	0.912	0.964	47.914	0.053	0.053	0.000	0.000	0.000	0.000
475	A	499	ILE	0	0.017	0.006	41.880	0.002	0.002	0.000	0.000	0.000	0.000
476	A	500	CYS	0	-0.086	-0.035	42.881	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	501	ALA	0	0.041	0.020	37.377	0.002	0.002	0.000	0.000	0.000	0.000
478	A	502	VAL	0	0.011	-0.002	37.204	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	503	VAL	0	-0.006	-0.009	32.125	0.000	0.000	0.000	0.000	0.000	0.000
480	A	504	VAL	0	-0.013	0.012	29.286	0.005	0.005	0.000	0.000	0.000	0.000
481	A	505	PHE	0	0.011	-0.017	29.830	-0.007	-0.007	0.000	0.000	0.000	0.000
482	A	506	ASN	0	-0.009	0.005	22.844	0.015	0.015	0.000	0.000	0.000	0.000
483	A	507	GLY	0	0.010	0.013	26.715	0.000	0.000	0.000	0.000	0.000	0.000
484	A	508	PRO	0	-0.053	-0.042	27.496	0.017	0.017	0.000	0.000	0.000	0.000
485	A	509	PRO	0	-0.017	-0.001	31.066	-0.006	-0.006	0.000	0.000	0.000	0.000
486	A	510	VAL	0	0.025	0.022	31.737	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.052	-0.023	34.511	0.013	0.013	0.000	0.000	0.000	0.000
488	A	512	LEU	0	0.025	0.002	37.439	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	513	ALA	0	0.019	0.005	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	514	GLU	-1	-0.835	-0.917	34.916	-0.169	-0.169	0.000	0.000	0.000	0.000
491	A	515	LEU	0	0.004	-0.004	33.016	-0.006	-0.006	0.000	0.000	0.000	0.000
492	A	516	HIS	0	-0.042	-0.044	35.926	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	517	ALA	0	0.019	0.013	36.657	0.001	0.001	0.000	0.000	0.000	0.000
494	A	518	HIS	0	-0.063	-0.031	29.140	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	519	LEU	0	-0.016	-0.021	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	520	GLU	-1	-0.979	-0.977	36.317	-0.128	-0.128	0.000	0.000	0.000	0.000
497	A	521	GLN	0	-0.026	-0.015	34.050	0.010	0.010	0.000	0.000	0.000	0.000
498	A	522	ARG	1	0.856	0.938	29.005	0.180	0.180	0.000	0.000	0.000	0.000
499	A	523	GLY	0	-0.016	0.005	34.552	0.005	0.005	0.000	0.000	0.000	0.000
500	A	524	VAL	0	-0.017	0.008	36.852	0.011	0.011	0.000	0.000	0.000	0.000
501	A	525	ALA	0	0.039	0.007	39.603	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	526	ALA	0	0.021	-0.020	43.004	0.000	0.000	0.000	0.000	0.000	0.000
503	A	527	HIS	0	-0.029	0.004	44.983	0.001	0.001	0.000	0.000	0.000	0.000
504	A	528	SER	0	0.034	0.002	41.858	0.006	0.006	0.000	0.000	0.000	0.000
505	A	529	ARG	1	0.858	0.957	40.579	0.109	0.109	0.000	0.000	0.000	0.000
506	A	530	PRO	0	0.033	0.009	38.927	0.005	0.005	0.000	0.000	0.000	0.000
507	A	531	ASP	-1	-0.753	-0.845	42.082	-0.073	-0.073	0.000	0.000	0.000	0.000
508	A	532	ALA	0	-0.049	-0.029	43.613	0.000	0.000	0.000	0.000	0.000	0.000
509	A	533	LEU	0	0.007	0.011	36.239	0.000	0.000	0.000	0.000	0.000	0.000
510	A	534	VAL	0	-0.026	-0.024	39.358	0.002	0.002	0.000	0.000	0.000	0.000
511	A	535	PRO	0	0.003	0.004	35.578	0.001	0.001	0.000	0.000	0.000	0.000
512	A	536	MET	0	-0.040	-0.013	35.328	0.009	0.009	0.000	0.000	0.000	0.000
513	A	537	PRO	0	-0.004	0.000	33.096	-0.007	-0.007	0.000	0.000	0.000	0.000
514	A	538	SER	0	0.023	-0.001	31.733	0.001	0.001	0.000	0.000	0.000	0.000
515	A	539	LEU	0	0.007	0.006	32.931	0.002	0.002	0.000	0.000	0.000	0.000
516	A	540	PRO	0	0.028	0.018	34.504	0.006	0.006	0.000	0.000	0.000	0.000
517	A	541	THR	0	0.002	0.013	33.026	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	542	THR	0	0.041	0.028	36.482	0.005	0.005	0.000	0.000	0.000	0.000
519	A	543	ALA	0	0.074	0.032	36.551	0.001	0.001	0.000	0.000	0.000	0.000
520	A	544	VAL	0	-0.059	-0.031	35.310	0.007	0.007	0.000	0.000	0.000	0.000
521	A	545	GLY	0	-0.009	-0.008	32.589	0.002	0.002	0.000	0.000	0.000	0.000
522	A	546	LYS	1	0.896	0.990	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	547	ILE	0	0.028	0.009	33.200	0.003	0.003	0.000	0.000	0.000	0.000
524	A	548	ASP	-1	-0.891	-0.963	36.310	-0.009	-0.009	0.000	0.000	0.000	0.000
525	A	549	LYS	1	0.811	0.869	38.084	0.048	0.048	0.000	0.000	0.000	0.000
526	A	550	LYS	1	0.971	0.977	41.521	0.013	0.013	0.000	0.000	0.000	0.000
527	A	551	ALA	0	-0.050	-0.019	42.017	0.000	0.000	0.000	0.000	0.000	0.000
528	A	552	ILE	0	0.031	0.015	38.063	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	553	VAL	0	0.025	0.023	42.571	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	554	ARG	1	0.869	0.965	45.963	0.015	0.015	0.000	0.000	0.000	0.000
531	A	555	GLN	0	-0.093	-0.068	41.533	0.005	0.005	0.000	0.000	0.000	0.000
532	A	556	LEU	0	0.026	0.024	42.921	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLN)