FMO DATABASE

FMODB ID: RYYV8

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	OptHSide
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	-10102396.082024
FMO2-HF: Nuclear repulsion	9907201.12772
FMO2-HF: Total energy	-195194.954304
FMO2-MP2: Total energy	-195773.462083

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.
-49.355	-46.181	13.593	-7.605	-9.162	0.046

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 : 0.046 / q_NPA : 0.014

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	0.000	0.016	3.807	0.565	2.686	-0.027	-0.964	-1.129	-0.001
4	A	21	LEU	0	0.022	0.009	6.375	0.395	0.395	0.000	0.000	0.000	0.000
5	A	22	LEU	0	0.011	-0.022	7.871	0.371	0.371	0.000	0.000	0.000	0.000
6	A	23	ALA	0	-0.020	0.000	8.892	0.156	0.156	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.022	0.032	10.617	0.083	0.083	0.000	0.000	0.000	0.000
8	A	25	PHE	0	0.019	0.004	12.779	0.034	0.034	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.008	0.010	14.503	0.123	0.123	0.000	0.000	0.000	0.000
10	A	27	PRO	0	-0.007	0.001	15.891	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	28	PHE	0	0.010	-0.003	17.883	0.013	0.013	0.000	0.000	0.000	0.000
12	A	29	PRO	0	0.001	0.009	20.662	0.037	0.037	0.000	0.000	0.000	0.000
13	A	30	ALA	0	0.049	0.015	21.846	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	31	GLU	-1	-0.882	-0.954	23.034	0.009	0.009	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.893	0.943	25.297	0.124	0.124	0.000	0.000	0.000	0.000
16	A	33	ALA	0	0.018	0.017	22.301	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	34	GLN	0	0.016	0.003	24.260	0.015	0.015	0.000	0.000	0.000	0.000
18	A	35	ALA	0	-0.004	0.003	26.322	0.003	0.003	0.000	0.000	0.000	0.000
19	A	36	TYR	0	0.084	0.037	25.348	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	37	ARG	1	0.838	0.919	22.909	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	38	ALA	0	-0.087	-0.043	27.265	0.005	0.005	0.000	0.000	0.000	0.000
22	A	39	ALA	0	-0.012	0.006	30.728	0.002	0.002	0.000	0.000	0.000	0.000
23	A	40	GLY	0	-0.023	-0.002	30.267	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	41	TYR	0	-0.060	-0.066	28.079	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	42	TRP	0	-0.025	-0.020	20.924	0.001	0.001	0.000	0.000	0.000	0.000
26	A	43	ARG	1	0.910	0.935	24.459	0.027	0.027	0.000	0.000	0.000	0.000
27	A	44	ASP	-1	-0.850	-0.917	21.100	0.125	0.125	0.000	0.000	0.000	0.000
28	A	45	GLN	0	-0.052	-0.011	20.521	0.048	0.048	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.038	0.023	14.724	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	47	LEU	0	0.070	0.034	17.501	0.021	0.021	0.000	0.000	0.000	0.000
31	A	48	ASP	-1	-0.835	-0.914	17.305	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	49	SER	0	-0.022	-0.033	19.323	0.039	0.039	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.017	0.009	21.835	0.029	0.029	0.000	0.000	0.000	0.000
34	A	51	LEU	0	-0.013	0.012	21.900	0.014	0.014	0.000	0.000	0.000	0.000
35	A	52	ARG	1	0.816	0.867	19.485	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	53	THR	0	-0.058	-0.045	24.458	0.036	0.036	0.000	0.000	0.000	0.000
37	A	54	ALA	0	0.048	0.044	27.314	0.013	0.013	0.000	0.000	0.000	0.000
38	A	55	ALA	0	-0.010	-0.001	26.872	0.005	0.005	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.831	0.902	25.666	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	57	THR	0	-0.065	-0.024	30.378	0.013	0.013	0.000	0.000	0.000	0.000
41	A	58	TRP	0	-0.010	0.007	31.325	0.003	0.003	0.000	0.000	0.000	0.000
42	A	59	PRO	0	0.002	0.012	31.878	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.906	-0.977	32.749	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	61	HIS	0	0.007	0.022	34.801	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	62	ILE	0	-0.025	-0.024	33.793	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	63	ALA	0	0.013	0.012	29.408	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	64	VAL	0	-0.023	-0.018	27.798	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.004	-0.013	31.112	0.013	0.013	0.000	0.000	0.000	0.000
49	A	66	ASP	-1	-0.789	-0.885	30.964	-0.267	-0.267	0.000	0.000	0.000	0.000
50	A	67	ALA	0	0.020	0.009	33.939	0.013	0.013	0.000	0.000	0.000	0.000
51	A	68	ASP	-1	-0.892	-0.930	34.147	-0.188	-0.188	0.000	0.000	0.000	0.000
52	A	69	HIS	1	0.792	0.891	31.041	0.231	0.231	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.988	0.991	32.972	0.125	0.125	0.000	0.000	0.000	0.000
54	A	71	HIS	0	-0.033	0.001	28.226	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	72	THR	0	0.034	0.014	31.309	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	73	TYR	0	0.019	-0.019	28.478	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.016	0.005	27.978	0.001	0.001	0.000	0.000	0.000	0.000
58	A	75	GLU	-1	-0.927	-0.959	27.774	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	76	LEU	0	0.014	0.002	24.528	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	77	ASP	-1	-0.767	-0.872	23.630	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.942	0.974	22.562	0.036	0.036	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.013	0.005	22.206	0.003	0.003	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.054	0.034	19.506	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.754	-0.842	17.994	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	82	ARG	0	-0.003	-0.001	17.584	0.001	0.001	0.000	0.000	0.000	0.000
66	A	83	ALA	0	0.030	0.015	17.764	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	84	ALA	0	0.003	0.010	14.030	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	85	ALA	0	-0.056	-0.030	12.881	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.059	0.041	13.607	0.019	0.019	0.000	0.000	0.000	0.000
70	A	87	ILE	0	-0.031	-0.026	10.291	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	88	ALA	0	0.010	-0.002	8.869	-0.249	-0.249	0.000	0.000	0.000	0.000
72	A	89	GLY	0	-0.045	-0.012	9.305	0.132	0.132	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.041	-0.014	10.787	0.054	0.054	0.000	0.000	0.000	0.000
74	A	91	GLY	0	-0.053	-0.027	7.234	-0.128	-0.128	0.000	0.000	0.000	0.000
75	A	92	ILE	0	-0.048	-0.008	5.215	-1.379	-1.379	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.848	0.914	1.896	-27.217	-28.587	13.543	-5.472	-6.702	0.057
77	A	94	PRO	0	0.040	0.004	4.148	-1.363	-1.062	-0.001	-0.036	-0.265	0.000
78	A	95	GLY	0	-0.048	-0.016	4.053	-2.209	-2.057	0.000	-0.053	-0.099	0.000
79	A	96	ASP	-1	-0.821	-0.902	3.031	-18.989	-17.019	0.078	-1.080	-0.967	-0.010
80	A	97	ARG	1	0.825	0.913	5.734	6.142	6.142	0.000	0.000	0.000	0.000
81	A	98	VAL	0	0.004	0.008	9.306	-0.193	-0.193	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.009	0.005	11.786	0.264	0.264	0.000	0.000	0.000	0.000
83	A	100	VAL	0	0.018	0.003	15.294	0.047	0.047	0.000	0.000	0.000	0.000
84	A	101	GLN	0	-0.050	-0.037	18.009	0.048	0.048	0.000	0.000	0.000	0.000
85	A	102	LEU	0	0.028	0.014	20.867	0.024	0.024	0.000	0.000	0.000	0.000
86	A	103	PRO	0	0.013	0.013	23.917	0.015	0.015	0.000	0.000	0.000	0.000
87	A	104	ASN	0	-0.025	-0.022	26.963	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	105	THR	0	0.020	0.013	26.448	0.024	0.024	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.019	-0.012	27.569	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.695	-0.798	22.959	-0.367	-0.367	0.000	0.000	0.000	0.000
91	A	108	PHE	0	-0.012	0.002	22.884	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	109	ALA	0	-0.005	-0.011	22.117	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	110	VAL	0	-0.033	-0.010	20.946	0.000	0.000	0.000	0.000	0.000	0.000
94	A	111	ALA	0	0.035	0.005	18.567	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	112	LEU	0	-0.018	0.008	17.344	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	113	PHE	0	0.010	-0.011	17.179	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	114	GLY	0	0.046	0.030	16.844	0.037	0.037	0.000	0.000	0.000	0.000
98	A	115	LEU	0	-0.019	-0.021	12.451	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.045	-0.021	12.409	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.734	0.841	13.408	0.144	0.144	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.005	0.003	9.950	0.220	0.220	0.000	0.000	0.000	0.000
102	A	119	GLY	0	-0.032	-0.021	8.884	0.061	0.061	0.000	0.000	0.000	0.000
103	A	120	ALA	0	-0.025	0.007	8.440	-0.529	-0.529	0.000	0.000	0.000	0.000
104	A	121	VAL	0	-0.030	-0.025	9.322	0.451	0.451	0.000	0.000	0.000	0.000
105	A	122	PRO	0	-0.011	0.005	11.256	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	123	VAL	0	0.018	0.006	13.521	0.094	0.094	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.015	-0.007	16.041	0.024	0.024	0.000	0.000	0.000	0.000
108	A	125	CYS	0	-0.037	-0.007	18.765	0.048	0.048	0.000	0.000	0.000	0.000
109	A	126	LEU	0	0.016	-0.004	21.502	0.056	0.056	0.000	0.000	0.000	0.000
110	A	127	PRO	0	0.074	0.028	25.282	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	128	GLY	0	-0.044	-0.010	27.376	0.010	0.010	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.016	0.026	24.097	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.886	0.912	26.127	0.477	0.477	0.000	0.000	0.000	0.000
114	A	131	LEU	0	0.061	0.022	22.819	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	132	ALA	0	0.015	0.020	23.348	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.839	-0.919	23.410	-0.602	-0.602	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.019	0.006	19.894	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	135	THR	0	0.019	0.009	18.663	-0.116	-0.116	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.008	0.005	18.603	-0.111	-0.111	0.000	0.000	0.000	0.000
120	A	137	PHE	0	0.027	-0.011	17.443	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.006	0.021	14.466	-0.192	-0.192	0.000	0.000	0.000	0.000
122	A	139	GLU	-1	-0.880	-0.922	13.633	-1.334	-1.334	0.000	0.000	0.000	0.000
123	A	140	VAL	0	-0.042	-0.006	14.388	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	141	SER	0	-0.041	-0.052	12.181	-0.155	-0.155	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.011	-0.002	8.698	-0.614	-0.614	0.000	0.000	0.000	0.000
126	A	143	ALA	0	-0.043	0.000	8.702	-0.804	-0.804	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.055	0.028	5.740	0.141	0.141	0.000	0.000	0.000	0.000
128	A	145	ALA	0	-0.067	-0.046	9.185	0.390	0.390	0.000	0.000	0.000	0.000
129	A	146	LEU	0	-0.005	0.002	12.138	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	147	VAL	0	-0.014	0.003	15.545	0.084	0.084	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.011	-0.012	17.980	0.023	0.023	0.000	0.000	0.000	0.000
132	A	149	ALA	0	0.065	0.036	21.683	0.022	0.022	0.000	0.000	0.000	0.000
133	A	150	ASP	-1	-0.901	-0.934	25.170	-0.381	-0.381	0.000	0.000	0.000	0.000
134	A	151	THR	0	-0.014	-0.009	28.059	0.025	0.025	0.000	0.000	0.000	0.000
135	A	152	ALA	0	0.019	0.002	28.331	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	153	GLY	0	-0.013	-0.003	30.437	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	154	GLY	0	-0.053	-0.027	31.284	0.012	0.012	0.000	0.000	0.000	0.000
138	A	155	PHE	0	-0.046	-0.033	28.303	0.022	0.022	0.000	0.000	0.000	0.000
139	A	156	ASP	-1	-0.777	-0.850	28.644	-0.444	-0.444	0.000	0.000	0.000	0.000
140	A	157	HIS	0	0.063	0.019	24.698	0.010	0.010	0.000	0.000	0.000	0.000
141	A	158	ARG	1	0.853	0.906	24.406	0.348	0.348	0.000	0.000	0.000	0.000
142	A	159	ASP	-1	-0.834	-0.915	24.748	-0.472	-0.472	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.043	-0.010	22.840	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	161	ALA	0	0.025	0.013	20.386	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	162	ARG	1	0.765	0.858	20.583	0.415	0.415	0.000	0.000	0.000	0.000
146	A	163	GLU	-1	-0.862	-0.923	22.411	-0.598	-0.598	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.027	-0.001	17.313	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	165	VAL	0	0.016	0.008	16.385	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	166	ARG	1	0.774	0.884	18.167	0.620	0.620	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.074	-0.050	19.654	0.042	0.042	0.000	0.000	0.000	0.000
151	A	168	HIS	0	-0.028	-0.019	15.146	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	169	PRO	0	0.022	0.006	14.924	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.950	-0.968	10.034	-2.338	-2.338	0.000	0.000	0.000	0.000
154	A	171	VAL	0	-0.052	-0.010	10.336	-0.490	-0.490	0.000	0.000	0.000	0.000
155	A	172	ARG	1	0.931	0.972	9.814	1.825	1.825	0.000	0.000	0.000	0.000
156	A	173	HIS	0	-0.055	-0.036	9.812	0.441	0.441	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.043	0.021	13.699	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.032	-0.020	13.863	0.085	0.085	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.029	0.009	18.090	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	177	ASP	-1	-0.935	-0.980	21.815	-0.380	-0.380	0.000	0.000	0.000	0.000
161	A	178	GLY	0	0.024	0.005	23.939	0.016	0.016	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.963	-0.985	26.150	-0.316	-0.316	0.000	0.000	0.000	0.000
163	A	180	ALA	0	-0.006	-0.014	22.765	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	181	ALA	0	-0.048	-0.030	24.159	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.871	-0.916	22.890	-0.493	-0.493	0.000	0.000	0.000	0.000
166	A	183	PHE	0	-0.061	-0.025	19.567	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	184	LEU	0	0.018	0.012	15.064	0.061	0.061	0.000	0.000	0.000	0.000
168	A	185	SER	0	0.040	0.029	19.514	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	186	TRP	0	-0.002	-0.029	16.168	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	187	ALA	0	0.023	0.015	20.497	0.021	0.021	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.960	-0.989	21.706	-0.301	-0.301	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.013	-0.003	15.388	0.027	0.027	0.000	0.000	0.000	0.000
173	A	190	THR	0	-0.052	-0.032	17.392	0.055	0.055	0.000	0.000	0.000	0.000
174	A	191	ARG	1	0.773	0.839	19.204	0.362	0.362	0.000	0.000	0.000	0.000
175	A	192	ALA	0	-0.065	-0.051	22.184	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	193	ALA	0	0.033	0.039	18.151	0.019	0.019	0.000	0.000	0.000	0.000
177	A	194	PRO	0	-0.068	-0.032	19.137	0.016	0.016	0.000	0.000	0.000	0.000
178	A	195	GLY	0	0.021	-0.002	16.593	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.070	-0.040	14.826	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.012	0.009	15.385	0.002	0.002	0.000	0.000	0.000	0.000
181	A	198	PRO	0	-0.041	0.009	10.521	0.142	0.142	0.000	0.000	0.000	0.000
182	A	199	GLU	-1	-0.932	-0.963	11.954	0.861	0.861	0.000	0.000	0.000	0.000
183	A	200	ILE	0	-0.054	-0.023	9.490	0.450	0.450	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.003	-0.018	10.488	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	202	PRO	0	-0.026	-0.007	10.294	0.066	0.066	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.811	-0.900	11.264	0.203	0.203	0.000	0.000	0.000	0.000
187	A	204	PRO	0	0.004	0.004	13.399	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	205	ALA	0	-0.022	-0.028	16.308	-0.081	-0.081	0.000	0.000	0.000	0.000
189	A	206	ALA	0	-0.003	-0.002	11.583	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	207	PRO	0	-0.049	-0.042	11.654	0.028	0.028	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.026	-0.001	12.294	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	209	LEU	0	0.023	-0.006	13.803	-0.145	-0.145	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.038	-0.016	13.288	0.066	0.066	0.000	0.000	0.000	0.000
194	A	211	LEU	0	0.002	0.005	16.684	0.014	0.014	0.000	0.000	0.000	0.000
195	A	212	VAL	0	0.021	0.015	20.209	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.055	-0.039	22.280	0.063	0.063	0.000	0.000	0.000	0.000
197	A	214	GLY	0	-0.035	-0.014	25.180	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	215	GLY	0	-0.019	-0.012	28.013	0.034	0.034	0.000	0.000	0.000	0.000
199	A	216	THR	0	-0.016	-0.026	29.750	0.019	0.019	0.000	0.000	0.000	0.000
200	A	217	THR	0	-0.065	0.001	29.921	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	218	GLY	0	-0.001	-0.005	29.435	0.023	0.023	0.000	0.000	0.000	0.000
202	A	219	ALA	0	0.042	0.013	24.297	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	220	PRO	0	-0.001	-0.001	23.604	0.011	0.011	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.899	0.945	21.777	0.398	0.398	0.000	0.000	0.000	0.000
205	A	222	LEU	0	0.034	0.018	15.992	0.006	0.006	0.000	0.000	0.000	0.000
206	A	223	ILE	0	-0.012	-0.010	19.238	0.031	0.031	0.000	0.000	0.000	0.000
207	A	224	PRO	0	-0.023	0.005	15.475	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.796	0.898	17.168	0.502	0.502	0.000	0.000	0.000	0.000
209	A	226	THR	0	-0.040	-0.038	16.329	-0.059	-0.059	0.000	0.000	0.000	0.000
210	A	227	HIS	0	0.071	0.032	12.795	0.082	0.082	0.000	0.000	0.000	0.000
211	A	228	GLN	0	0.000	-0.007	18.001	0.015	0.015	0.000	0.000	0.000	0.000
212	A	229	ASP	-1	-0.760	-0.838	20.627	-0.347	-0.347	0.000	0.000	0.000	0.000
213	A	230	TYR	0	0.045	-0.006	20.432	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	231	VAL	0	0.013	0.013	21.138	0.009	0.009	0.000	0.000	0.000	0.000
215	A	232	TYR	0	-0.029	-0.002	23.680	0.021	0.021	0.000	0.000	0.000	0.000
216	A	233	ASN	0	0.040	0.024	25.380	0.000	0.000	0.000	0.000	0.000	0.000
217	A	234	ALA	0	0.021	0.017	26.164	0.011	0.011	0.000	0.000	0.000	0.000
218	A	235	THR	0	-0.032	-0.027	27.210	0.019	0.019	0.000	0.000	0.000	0.000
219	A	236	ALA	0	0.034	0.024	29.652	0.011	0.011	0.000	0.000	0.000	0.000
220	A	237	SER	0	0.008	-0.003	30.399	0.006	0.006	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.024	0.012	31.963	0.003	0.003	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.971	-0.970	33.672	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	240	LEU	0	-0.090	-0.038	35.425	0.009	0.009	0.000	0.000	0.000	0.000
224	A	241	CYS	0	-0.056	-0.037	35.800	0.003	0.003	0.000	0.000	0.000	0.000
225	A	242	ARG	1	0.891	0.951	38.171	0.074	0.074	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.020	0.009	33.961	0.003	0.003	0.000	0.000	0.000	0.000
227	A	244	THR	0	0.002	-0.005	37.509	0.010	0.010	0.000	0.000	0.000	0.000
228	A	245	ALA	0	0.031	0.006	36.985	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	246	ASP	-1	-0.942	-0.970	37.999	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.823	-0.862	38.083	-0.108	-0.108	0.000	0.000	0.000	0.000
231	A	248	VAL	0	0.032	0.017	37.442	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	249	TYR	0	0.017	0.003	32.173	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.010	0.004	34.979	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	251	VAL	0	-0.018	-0.011	29.655	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	252	ALA	0	0.018	0.008	33.068	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.026	-0.009	31.947	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	254	PRO	0	-0.003	-0.006	27.864	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	255	ALA	0	0.074	0.024	26.294	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	256	ALA	0	-0.014	0.005	22.658	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	257	HIS	0	0.005	0.007	23.700	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	258	ASN	0	0.118	0.044	25.520	0.008	0.008	0.000	0.000	0.000	0.000
242	A	259	PHE	0	-0.037	-0.007	26.366	0.023	0.023	0.000	0.000	0.000	0.000
243	A	260	PRO	0	0.018	0.010	28.565	0.021	0.021	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.001	0.020	21.894	0.010	0.010	0.000	0.000	0.000	0.000
245	A	262	ALA	0	-0.007	-0.023	25.109	0.015	0.015	0.000	0.000	0.000	0.000
246	A	263	CYS	0	-0.056	0.009	27.274	0.020	0.020	0.000	0.000	0.000	0.000
247	A	264	PRO	0	0.055	0.019	30.589	0.009	0.009	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.010	0.000	29.579	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	266	LEU	0	0.042	0.020	25.034	0.017	0.017	0.000	0.000	0.000	0.000
250	A	267	LEU	0	0.011	0.002	22.608	0.021	0.021	0.000	0.000	0.000	0.000
251	A	268	GLY	0	0.038	0.014	26.832	0.026	0.026	0.000	0.000	0.000	0.000
252	A	269	ALA	0	-0.005	0.007	29.740	0.025	0.025	0.000	0.000	0.000	0.000
253	A	270	MET	0	-0.024	-0.012	25.005	0.005	0.005	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.111	-0.065	27.466	0.024	0.024	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.067	-0.038	29.784	0.020	0.020	0.000	0.000	0.000	0.000
256	A	273	GLY	0	0.022	0.008	32.186	0.009	0.009	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.024	0.012	33.641	0.006	0.006	0.000	0.000	0.000	0.000
258	A	275	THR	0	-0.016	0.006	33.391	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	276	THR	0	-0.032	-0.010	30.351	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	277	VAL	0	-0.003	-0.009	32.993	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	278	PHE	0	-0.004	-0.005	27.193	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	279	THR	0	0.030	0.009	32.667	0.012	0.012	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.005	-0.008	33.556	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	281	ASP	-1	-0.813	-0.901	34.688	-0.212	-0.212	0.000	0.000	0.000	0.000
265	A	282	PRO	0	-0.021	0.002	36.437	0.013	0.013	0.000	0.000	0.000	0.000
266	A	283	SER	0	-0.043	-0.032	38.933	0.012	0.012	0.000	0.000	0.000	0.000
267	A	284	PRO	0	0.021	-0.005	42.335	0.002	0.002	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.952	-0.959	45.319	-0.133	-0.133	0.000	0.000	0.000	0.000
269	A	286	ALA	0	0.044	0.029	41.507	0.005	0.005	0.000	0.000	0.000	0.000
270	A	287	ALA	0	-0.002	-0.005	41.180	0.001	0.001	0.000	0.000	0.000	0.000
271	A	288	PHE	0	-0.043	-0.051	42.240	0.005	0.005	0.000	0.000	0.000	0.000
272	A	289	ALA	0	-0.001	0.015	44.483	0.007	0.007	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.035	0.020	39.912	0.005	0.005	0.000	0.000	0.000	0.000
274	A	291	ILE	0	-0.046	-0.044	42.036	0.004	0.004	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.985	-0.987	43.281	-0.094	-0.094	0.000	0.000	0.000	0.000
276	A	293	GLU	-1	-0.937	-0.962	42.320	-0.132	-0.132	0.000	0.000	0.000	0.000
277	A	294	HIS	0	-0.070	-0.044	39.714	0.007	0.007	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.010	0.013	41.668	0.003	0.003	0.000	0.000	0.000	0.000
279	A	296	VAL	0	-0.039	-0.010	39.252	0.001	0.001	0.000	0.000	0.000	0.000
280	A	297	THR	0	-0.007	-0.016	40.638	0.002	0.002	0.000	0.000	0.000	0.000
281	A	298	ALA	0	0.011	-0.004	38.105	0.003	0.003	0.000	0.000	0.000	0.000
282	A	299	THR	0	-0.008	-0.011	36.956	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	300	ALA	0	0.000	0.014	34.519	0.008	0.008	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.007	0.000	36.361	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	302	VAL	0	0.056	0.029	36.712	0.000	0.000	0.000	0.000	0.000	0.000
286	A	303	PRO	0	0.024	-0.006	38.527	0.009	0.009	0.000	0.000	0.000	0.000
287	A	304	ALA	0	-0.032	-0.017	41.227	0.009	0.009	0.000	0.000	0.000	0.000
288	A	305	LEU	0	0.003	0.007	38.466	0.007	0.007	0.000	0.000	0.000	0.000
289	A	306	ALA	0	0.042	0.024	42.066	0.007	0.007	0.000	0.000	0.000	0.000
290	A	307	LYS	1	0.840	0.899	43.699	0.155	0.155	0.000	0.000	0.000	0.000
291	A	308	LEU	0	-0.024	-0.015	43.983	0.007	0.007	0.000	0.000	0.000	0.000
292	A	309	TRP	0	0.037	-0.005	40.391	0.010	0.010	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.057	0.026	46.612	0.007	0.007	0.000	0.000	0.000	0.000
294	A	311	GLN	0	-0.118	-0.045	49.444	0.005	0.005	0.000	0.000	0.000	0.000
295	A	312	ALA	0	0.006	0.006	49.016	0.001	0.001	0.000	0.000	0.000	0.000
296	A	313	CYS	0	-0.088	-0.020	49.959	0.005	0.005	0.000	0.000	0.000	0.000
297	A	321	LYS	1	0.951	0.962	49.403	0.089	0.089	0.000	0.000	0.000	0.000
298	A	322	THR	0	0.014	0.003	44.719	0.006	0.006	0.000	0.000	0.000	0.000
299	A	323	LEU	0	-0.043	-0.001	42.435	0.000	0.000	0.000	0.000	0.000	0.000
300	A	324	ARG	1	0.732	0.827	40.571	0.110	0.110	0.000	0.000	0.000	0.000
301	A	325	LEU	0	-0.041	-0.012	38.425	0.004	0.004	0.000	0.000	0.000	0.000
302	A	326	LEU	0	0.004	0.008	40.753	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	327	GLN	0	0.011	-0.013	34.837	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	328	VAL	0	-0.019	-0.016	39.243	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	329	GLY	0	0.081	0.036	36.453	0.007	0.007	0.000	0.000	0.000	0.000
306	A	330	GLY	0	-0.007	-0.011	34.623	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	331	ALA	0	-0.008	-0.012	35.595	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	332	LYS	1	0.809	0.911	38.751	0.145	0.145	0.000	0.000	0.000	0.000
309	A	333	LEU	0	0.019	0.022	41.944	0.000	0.000	0.000	0.000	0.000	0.000
310	A	334	ALA	0	-0.012	0.000	44.308	0.006	0.006	0.000	0.000	0.000	0.000
311	A	335	ALA	0	0.093	0.042	47.802	0.000	0.000	0.000	0.000	0.000	0.000
312	A	336	PRO	0	-0.002	-0.009	50.139	0.002	0.002	0.000	0.000	0.000	0.000
313	A	337	ASP	-1	-0.808	-0.886	47.864	-0.139	-0.139	0.000	0.000	0.000	0.000
314	A	338	ALA	0	0.000	0.000	47.560	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	339	ALA	0	0.008	0.005	48.686	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	LEU	0	-0.031	-0.017	50.668	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	VAL	0	0.038	0.010	45.661	0.002	0.002	0.000	0.000	0.000	0.000
318	A	342	ARG	1	0.787	0.887	48.745	0.098	0.098	0.000	0.000	0.000	0.000
319	A	343	GLY	0	-0.024	0.000	50.451	0.006	0.006	0.000	0.000	0.000	0.000
320	A	344	ALA	0	-0.075	-0.034	51.695	0.004	0.004	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.040	-0.008	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	346	THR	0	0.024	-0.007	45.566	0.004	0.004	0.000	0.000	0.000	0.000
323	A	347	PRO	0	0.009	0.017	48.578	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.025	0.025	46.277	0.001	0.001	0.000	0.000	0.000	0.000
325	A	349	LEU	0	-0.032	-0.011	43.495	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	350	GLN	0	-0.001	-0.013	38.199	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	351	GLN	0	-0.009	-0.004	40.863	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	352	VAL	0	-0.012	-0.018	34.481	0.006	0.006	0.000	0.000	0.000	0.000
329	A	353	PHE	0	-0.033	-0.012	35.671	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.035	0.010	32.303	0.010	0.010	0.000	0.000	0.000	0.000
331	A	355	MET	0	-0.026	0.001	28.873	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.026	0.005	24.460	0.006	0.006	0.000	0.000	0.000	0.000
333	A	357	GLU	-1	-0.748	-0.845	24.388	-0.449	-0.449	0.000	0.000	0.000	0.000
334	A	358	GLY	0	0.034	0.009	25.083	0.007	0.007	0.000	0.000	0.000	0.000
335	A	359	LEU	0	-0.056	0.001	26.890	0.008	0.008	0.000	0.000	0.000	0.000
336	A	360	LEU	0	0.019	0.007	29.180	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	361	ASN	0	-0.056	-0.037	32.578	0.030	0.030	0.000	0.000	0.000	0.000
338	A	362	TYR	0	0.070	0.019	32.047	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	363	THR	0	0.023	0.021	38.316	0.006	0.006	0.000	0.000	0.000	0.000
340	A	364	ARG	1	0.762	0.852	37.952	0.106	0.106	0.000	0.000	0.000	0.000
341	A	365	ILE	0	0.037	0.014	40.662	0.001	0.001	0.000	0.000	0.000	0.000
342	A	366	GLY	0	-0.036	-0.018	43.952	0.001	0.001	0.000	0.000	0.000	0.000
343	A	367	ASP	-1	-0.808	-0.860	44.948	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	368	PRO	0	0.025	0.014	47.901	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	369	PRO	0	0.051	0.012	50.043	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	370	GLU	-1	-0.854	-0.934	50.908	-0.080	-0.080	0.000	0.000	0.000	0.000
347	A	371	VAL	0	0.015	0.003	46.277	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	372	LEU	0	-0.044	0.002	45.382	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	373	GLU	-1	-0.866	-0.921	46.464	-0.105	-0.105	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.087	-0.061	48.789	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	375	THR	0	-0.044	-0.014	44.979	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	376	GLN	0	0.003	-0.027	40.172	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	377	GLY	0	0.042	0.021	39.876	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	378	ARG	1	0.919	0.940	39.770	0.091	0.091	0.000	0.000	0.000	0.000
355	A	379	PRO	0	0.047	0.028	35.170	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	380	LEU	0	-0.018	0.031	30.676	0.013	0.013	0.000	0.000	0.000	0.000
357	A	381	SER	0	0.035	0.031	31.778	0.012	0.012	0.000	0.000	0.000	0.000
358	A	382	PRO	0	-0.042	-0.024	33.892	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	383	ASP	-1	-0.867	-0.897	32.264	-0.047	-0.047	0.000	0.000	0.000	0.000
360	A	384	ASP	-1	-0.816	-0.887	31.159	-0.162	-0.162	0.000	0.000	0.000	0.000
361	A	385	GLU	-1	-0.859	-0.887	31.843	-0.084	-0.084	0.000	0.000	0.000	0.000
362	A	386	ILE	0	-0.030	-0.032	34.083	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	387	ARG	1	0.838	0.926	35.047	0.123	0.123	0.000	0.000	0.000	0.000
364	A	388	ILE	0	-0.027	-0.004	38.005	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	389	VAL	0	0.004	0.004	38.527	0.009	0.009	0.000	0.000	0.000	0.000
366	A	390	ASP	-1	-0.718	-0.842	41.467	-0.108	-0.108	0.000	0.000	0.000	0.000
367	A	391	GLU	-1	-0.974	-1.004	41.806	-0.125	-0.125	0.000	0.000	0.000	0.000
368	A	392	VAL	0	-0.007	-0.016	42.131	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	393	GLY	0	-0.017	-0.008	40.203	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	394	ASN	0	-0.104	-0.058	40.669	0.007	0.007	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.832	-0.922	40.846	-0.108	-0.108	0.000	0.000	0.000	0.000
372	A	396	VAL	0	-0.042	-0.006	43.694	0.006	0.006	0.000	0.000	0.000	0.000
373	A	397	PRO	0	0.002	-0.010	46.169	0.003	0.003	0.000	0.000	0.000	0.000
374	A	398	PRO	0	0.016	-0.008	47.633	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	399	GLY	0	0.001	0.014	47.680	0.004	0.004	0.000	0.000	0.000	0.000
376	A	400	ALA	0	-0.052	-0.021	48.235	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	401	GLU	-1	-0.821	-0.900	45.472	-0.130	-0.130	0.000	0.000	0.000	0.000
378	A	402	GLY	0	0.028	0.006	43.025	0.005	0.005	0.000	0.000	0.000	0.000
379	A	403	GLU	-1	-0.924	-0.976	35.637	-0.203	-0.203	0.000	0.000	0.000	0.000
380	A	404	LEU	0	-0.030	-0.002	35.149	0.009	0.009	0.000	0.000	0.000	0.000
381	A	405	LEU	0	0.003	0.018	33.645	-0.016	-0.016	0.000	0.000	0.000	0.000
382	A	406	VAL	0	-0.022	-0.019	30.158	0.013	0.013	0.000	0.000	0.000	0.000
383	A	407	ARG	1	0.808	0.880	28.251	0.086	0.086	0.000	0.000	0.000	0.000
384	A	408	GLY	0	0.079	0.036	28.137	0.015	0.015	0.000	0.000	0.000	0.000
385	A	409	PRO	0	-0.033	-0.017	26.617	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	410	TYR	0	-0.057	-0.067	24.250	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	411	THR	0	-0.040	-0.011	24.803	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	412	LEU	0	-0.052	-0.005	21.172	0.015	0.015	0.000	0.000	0.000	0.000
389	A	413	ASN	0	0.020	-0.008	20.836	0.062	0.062	0.000	0.000	0.000	0.000
390	A	414	GLY	0	0.039	0.020	20.774	0.031	0.031	0.000	0.000	0.000	0.000
391	A	415	TYR	0	-0.088	-0.078	19.906	-0.029	-0.029	0.000	0.000	0.000	0.000
392	A	416	PHE	0	-0.047	-0.027	10.563	0.026	0.026	0.000	0.000	0.000	0.000
393	A	417	ASN	0	-0.069	-0.048	13.482	0.104	0.104	0.000	0.000	0.000	0.000
394	A	418	ALA	0	0.023	0.007	15.493	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	419	GLU	-1	-0.912	-0.949	18.437	-0.298	-0.298	0.000	0.000	0.000	0.000
396	A	420	ALA	0	0.070	0.042	20.181	0.043	0.043	0.000	0.000	0.000	0.000
397	A	421	ALA	0	-0.009	-0.015	22.821	0.034	0.034	0.000	0.000	0.000	0.000
398	A	422	ASN	0	0.018	0.013	19.611	0.030	0.030	0.000	0.000	0.000	0.000
399	A	423	GLU	-1	-0.864	-0.916	23.777	-0.225	-0.225	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.766	0.884	26.153	0.316	0.316	0.000	0.000	0.000	0.000
401	A	425	SER	0	-0.066	-0.056	26.485	0.019	0.019	0.000	0.000	0.000	0.000
402	A	426	PHE	0	-0.034	-0.011	24.155	0.000	0.000	0.000	0.000	0.000	0.000
403	A	427	SER	0	-0.036	-0.029	28.477	0.008	0.008	0.000	0.000	0.000	0.000
404	A	428	PRO	0	0.021	0.001	29.250	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	429	ASP	-1	-0.851	-0.896	29.401	-0.098	-0.098	0.000	0.000	0.000	0.000
406	A	430	GLY	0	0.003	0.014	27.568	0.010	0.010	0.000	0.000	0.000	0.000
407	A	431	PHE	0	-0.059	-0.036	28.046	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	432	TYR	0	0.007	-0.002	27.338	0.001	0.001	0.000	0.000	0.000	0.000
409	A	433	ARG	1	0.852	0.920	29.265	0.236	0.236	0.000	0.000	0.000	0.000
410	A	434	SER	0	0.024	0.007	31.446	-0.015	-0.015	0.000	0.000	0.000	0.000
411	A	435	GLY	0	0.033	0.025	32.719	-0.016	-0.016	0.000	0.000	0.000	0.000
412	A	436	ASP	-1	-0.883	-0.940	34.899	-0.230	-0.230	0.000	0.000	0.000	0.000
413	A	437	ARG	1	0.809	0.902	37.450	0.158	0.158	0.000	0.000	0.000	0.000
414	A	438	VAL	0	0.027	0.004	39.101	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	439	ARG	1	0.896	0.950	42.170	0.114	0.114	0.000	0.000	0.000	0.000
416	A	440	ARG	1	0.979	0.993	40.681	0.095	0.095	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.020	-0.006	44.965	0.006	0.006	0.000	0.000	0.000	0.000
418	A	442	ALA	0	-0.004	-0.015	48.073	0.001	0.001	0.000	0.000	0.000	0.000
419	A	443	ASP	-1	-0.879	-0.934	50.093	-0.055	-0.055	0.000	0.000	0.000	0.000
420	A	444	GLY	0	-0.026	-0.011	52.734	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	445	PRO	0	-0.013	-0.021	53.228	0.001	0.001	0.000	0.000	0.000	0.000
422	A	446	LEU	0	0.002	0.005	49.165	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	447	ALA	0	0.017	0.022	48.330	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	448	GLY	0	-0.021	-0.012	45.589	0.001	0.001	0.000	0.000	0.000	0.000
425	A	449	TYR	0	-0.111	-0.075	43.618	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	450	LEU	0	0.011	0.004	38.555	0.003	0.003	0.000	0.000	0.000	0.000
427	A	451	GLU	-1	-0.796	-0.884	42.929	-0.119	-0.119	0.000	0.000	0.000	0.000
428	A	452	VAL	0	-0.014	0.003	39.307	0.001	0.001	0.000	0.000	0.000	0.000
429	A	453	THR	0	-0.071	-0.078	42.277	0.000	0.000	0.000	0.000	0.000	0.000
430	A	454	GLY	0	-0.031	-0.023	42.240	0.002	0.002	0.000	0.000	0.000	0.000
431	A	455	ARG	1	0.841	0.934	33.436	0.249	0.249	0.000	0.000	0.000	0.000
432	A	456	ILE	0	0.009	0.003	38.405	0.012	0.012	0.000	0.000	0.000	0.000
433	A	457	LYS	1	0.937	0.959	39.532	0.168	0.168	0.000	0.000	0.000	0.000
434	A	458	ASP	-1	-0.850	-0.918	40.149	-0.169	-0.169	0.000	0.000	0.000	0.000
435	A	459	VAL	0	-0.049	-0.017	42.052	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	460	ILE	0	0.003	0.004	42.327	0.006	0.006	0.000	0.000	0.000	0.000
437	A	461	VAL	0	-0.033	-0.023	46.103	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	462	ARG	1	0.857	0.915	46.450	0.159	0.159	0.000	0.000	0.000	0.000
439	A	463	GLY	0	0.003	-0.010	49.505	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	464	GLY	0	-0.061	-0.034	52.691	0.002	0.002	0.000	0.000	0.000	0.000
441	A	465	GLU	-1	-0.918	-0.961	47.487	-0.167	-0.167	0.000	0.000	0.000	0.000
442	A	466	ASN	0	-0.062	-0.032	47.821	0.006	0.006	0.000	0.000	0.000	0.000
443	A	467	VAL	0	0.035	0.022	42.123	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	468	SER	0	-0.011	0.000	39.270	0.006	0.006	0.000	0.000	0.000	0.000
445	A	469	ALA	0	0.042	0.006	39.655	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	470	LEU	0	0.018	0.006	35.916	-0.011	-0.011	0.000	0.000	0.000	0.000
447	A	471	ASP	-1	-0.827	-0.923	34.830	-0.317	-0.317	0.000	0.000	0.000	0.000
448	A	472	LEU	0	-0.010	0.006	35.076	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	473	GLU	-1	-0.759	-0.878	33.420	-0.235	-0.235	0.000	0.000	0.000	0.000
450	A	474	GLU	-1	-0.807	-0.899	29.329	-0.386	-0.386	0.000	0.000	0.000	0.000
451	A	475	HIS	0	0.040	0.039	30.255	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	476	LEU	0	-0.027	-0.010	31.376	-0.013	-0.013	0.000	0.000	0.000	0.000
453	A	477	LEU	0	0.010	0.003	27.644	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	478	THR	0	-0.084	-0.032	26.455	-0.026	-0.026	0.000	0.000	0.000	0.000
455	A	479	HIS	0	0.023	0.019	26.753	-0.033	-0.033	0.000	0.000	0.000	0.000
456	A	480	PRO	0	0.066	0.029	23.820	0.003	0.003	0.000	0.000	0.000	0.000
457	A	481	SER	0	-0.008	-0.020	25.048	0.000	0.000	0.000	0.000	0.000	0.000
458	A	482	VAL	0	-0.061	-0.019	27.753	0.033	0.033	0.000	0.000	0.000	0.000
459	A	483	TRP	0	-0.027	0.001	20.683	-0.043	-0.043	0.000	0.000	0.000	0.000
460	A	484	ALA	0	0.047	0.014	26.945	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	485	ALA	0	-0.010	-0.020	29.671	0.011	0.011	0.000	0.000	0.000	0.000
462	A	486	ALA	0	-0.019	-0.009	33.004	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	487	ALA	0	-0.017	0.009	36.410	0.008	0.008	0.000	0.000	0.000	0.000
464	A	488	VAL	0	-0.010	-0.024	39.264	0.003	0.003	0.000	0.000	0.000	0.000
465	A	489	ALA	0	0.057	0.043	42.431	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	490	LEU	0	-0.034	-0.024	45.932	0.007	0.007	0.000	0.000	0.000	0.000
467	A	491	PRO	0	0.038	0.018	48.713	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	492	ASP	-1	-0.823	-0.910	51.604	-0.112	-0.112	0.000	0.000	0.000	0.000
469	A	493	GLU	-1	-0.963	-0.974	53.658	-0.087	-0.087	0.000	0.000	0.000	0.000
470	A	494	PHE	0	-0.056	-0.029	55.030	0.002	0.002	0.000	0.000	0.000	0.000
471	A	495	LEU	0	-0.044	-0.022	49.834	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	496	GLY	0	0.013	0.032	53.095	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	497	GLU	-1	-0.870	-0.947	48.969	-0.127	-0.127	0.000	0.000	0.000	0.000
474	A	498	LYS	1	0.828	0.907	47.776	0.112	0.112	0.000	0.000	0.000	0.000
475	A	499	ILE	0	0.023	0.004	41.864	0.000	0.000	0.000	0.000	0.000	0.000
476	A	500	CYS	0	-0.083	-0.029	42.871	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	501	ALA	0	0.037	0.018	37.412	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	502	VAL	0	0.013	-0.002	37.136	0.004	0.004	0.000	0.000	0.000	0.000
479	A	503	VAL	0	-0.003	-0.008	32.143	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	504	VAL	0	-0.024	0.009	29.460	0.015	0.015	0.000	0.000	0.000	0.000
481	A	505	PHE	0	0.020	-0.020	29.813	-0.017	-0.017	0.000	0.000	0.000	0.000
482	A	506	ASN	0	-0.034	-0.006	22.494	0.030	0.030	0.000	0.000	0.000	0.000
483	A	507	GLY	0	0.032	0.023	26.698	0.014	0.014	0.000	0.000	0.000	0.000
484	A	508	PRO	0	-0.051	-0.043	27.480	0.015	0.015	0.000	0.000	0.000	0.000
485	A	509	PRO	0	-0.020	0.000	31.055	-0.014	-0.014	0.000	0.000	0.000	0.000
486	A	510	VAL	0	-0.025	0.000	31.430	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.038	-0.062	34.505	0.010	0.010	0.000	0.000	0.000	0.000
488	A	512	LEU	0	0.024	0.002	37.437	-0.012	-0.012	0.000	0.000	0.000	0.000
489	A	513	ALA	0	0.022	0.010	39.375	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	514	GLU	-1	-0.813	-0.864	34.911	-0.220	-0.220	0.000	0.000	0.000	0.000
491	A	515	LEU	0	-0.007	-0.006	33.115	-0.015	-0.015	0.000	0.000	0.000	0.000
492	A	516	HIS	0	-0.033	-0.039	35.927	-0.012	-0.012	0.000	0.000	0.000	0.000
493	A	517	ALA	0	0.002	0.005	36.747	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	518	HIS	0	-0.057	-0.029	29.296	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	519	LEU	0	-0.007	-0.017	34.247	-0.013	-0.013	0.000	0.000	0.000	0.000
496	A	520	GLU	-1	-0.857	-0.885	36.326	-0.218	-0.218	0.000	0.000	0.000	0.000
497	A	521	GLN	0	-0.026	-0.021	34.000	0.011	0.011	0.000	0.000	0.000	0.000
498	A	522	ARG	1	0.856	0.932	29.283	0.384	0.384	0.000	0.000	0.000	0.000
499	A	523	GLY	0	-0.020	0.004	34.568	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	524	VAL	0	-0.026	0.002	36.850	0.012	0.012	0.000	0.000	0.000	0.000
501	A	525	ALA	0	0.048	0.020	39.615	0.005	0.005	0.000	0.000	0.000	0.000
502	A	526	ALA	0	0.041	-0.007	43.012	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	527	HIS	0	-0.049	-0.008	44.848	0.002	0.002	0.000	0.000	0.000	0.000
504	A	528	SER	0	0.026	-0.002	41.952	0.004	0.004	0.000	0.000	0.000	0.000
505	A	529	ARG	1	0.728	0.858	40.328	0.208	0.208	0.000	0.000	0.000	0.000
506	A	530	PRO	0	0.013	-0.001	38.811	0.009	0.009	0.000	0.000	0.000	0.000
507	A	531	ASP	-1	-0.761	-0.840	42.079	-0.151	-0.151	0.000	0.000	0.000	0.000
508	A	532	ALA	0	-0.038	-0.023	43.610	0.005	0.005	0.000	0.000	0.000	0.000
509	A	533	LEU	0	0.006	0.010	36.288	-0.007	-0.007	0.000	0.000	0.000	0.000
510	A	534	VAL	0	-0.021	-0.024	39.341	0.009	0.009	0.000	0.000	0.000	0.000
511	A	535	PRO	0	0.009	0.009	35.553	-0.006	-0.006	0.000	0.000	0.000	0.000
512	A	536	MET	0	-0.045	-0.017	35.310	0.014	0.014	0.000	0.000	0.000	0.000
513	A	537	PRO	0	-0.009	-0.003	33.065	-0.011	-0.011	0.000	0.000	0.000	0.000
514	A	538	SER	0	0.024	0.000	31.704	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	539	LEU	0	0.017	0.013	32.746	0.008	0.008	0.000	0.000	0.000	0.000
516	A	540	PRO	0	0.014	0.018	34.475	0.002	0.002	0.000	0.000	0.000	0.000
517	A	541	THR	0	0.028	0.022	32.971	-0.010	-0.010	0.000	0.000	0.000	0.000
518	A	542	THR	0	0.012	0.005	36.454	0.009	0.009	0.000	0.000	0.000	0.000
519	A	543	ALA	0	0.064	0.030	36.551	-0.005	-0.005	0.000	0.000	0.000	0.000
520	A	544	VAL	0	-0.065	-0.038	35.325	0.003	0.003	0.000	0.000	0.000	0.000
521	A	545	GLY	0	0.000	-0.008	32.591	-0.012	-0.012	0.000	0.000	0.000	0.000
522	A	546	LYS	1	0.867	0.962	33.130	0.138	0.138	0.000	0.000	0.000	0.000
523	A	547	ILE	0	0.044	0.016	33.158	0.014	0.014	0.000	0.000	0.000	0.000
524	A	548	ASP	-1	-0.874	-0.956	36.288	-0.112	-0.112	0.000	0.000	0.000	0.000
525	A	549	LYS	1	0.810	0.874	38.247	0.194	0.194	0.000	0.000	0.000	0.000
526	A	550	LYS	1	0.967	0.977	41.501	0.118	0.118	0.000	0.000	0.000	0.000
527	A	551	ALA	0	-0.062	-0.033	42.052	0.007	0.007	0.000	0.000	0.000	0.000
528	A	552	ILE	0	0.034	0.020	38.015	0.004	0.004	0.000	0.000	0.000	0.000
529	A	553	VAL	0	0.026	0.023	42.548	0.002	0.002	0.000	0.000	0.000	0.000
530	A	554	ARG	1	0.858	0.964	45.942	0.092	0.092	0.000	0.000	0.000	0.000
531	A	555	GLN	0	-0.059	-0.045	41.792	0.002	0.002	0.000	0.000	0.000	0.000
532	A	556	LEU	0	-0.009	0.001	43.047	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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