FMO DATABASE

FMODB ID: YVL32

Calculation Name: 4YUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XQN6

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	500
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8471610.8012
FMO2-HF: Nuclear repulsion	8284186.748035
FMO2-HF: Total energy	-187424.053164
FMO2-MP2: Total energy	-187972.867671

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:16:LEU)

Summations of interaction energy for fragment #1(A:16:LEU)

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.
-8.714	-2.237	6.96	-4.568	-8.868	-0.009

Interaction energy analysis for fragmet #1(A:16:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.010

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	18	THR	0	-0.037	-0.051	2.975	-1.198	1.244	0.085	-1.081	-1.445	0.002
4	A	19	ASP	-1	-0.866	-0.909	5.316	-0.919	-0.813	-0.001	-0.004	-0.101	0.000
5	A	20	LEU	0	0.055	0.020	9.007	-0.136	-0.136	0.000	0.000	0.000	0.000
6	A	21	TYR	0	0.033	0.016	10.505	0.010	0.010	0.000	0.000	0.000	0.000
7	A	22	GLN	0	0.079	0.046	5.502	0.016	0.016	0.000	0.000	0.000	0.000
8	A	23	ALA	0	0.049	0.022	9.868	0.083	0.083	0.000	0.000	0.000	0.000
9	A	24	THR	0	-0.025	-0.013	10.975	0.182	0.182	0.000	0.000	0.000	0.000
10	A	25	MET	0	-0.036	-0.018	12.278	0.048	0.048	0.000	0.000	0.000	0.000
11	A	26	ALA	0	-0.013	0.004	10.775	0.090	0.090	0.000	0.000	0.000	0.000
12	A	27	LEU	0	0.033	0.019	12.926	0.110	0.110	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.015	0.008	15.603	0.077	0.077	0.000	0.000	0.000	0.000
14	A	29	TYR	0	-0.035	-0.044	13.888	0.075	0.075	0.000	0.000	0.000	0.000
15	A	30	TRP	0	-0.057	-0.037	15.789	0.043	0.043	0.000	0.000	0.000	0.000
16	A	31	ARG	1	0.955	0.982	17.695	0.281	0.281	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.049	-0.020	20.555	0.036	0.036	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.005	0.004	21.392	0.023	0.023	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.845	0.901	19.723	0.297	0.297	0.000	0.000	0.000	0.000
20	A	35	ALA	0	-0.021	-0.006	15.368	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.889	0.925	15.382	0.171	0.171	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.767	-0.851	17.932	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.021	0.015	17.793	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	39	ALA	0	-0.011	-0.014	16.060	0.000	0.000	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.747	-0.816	16.998	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.002	-0.001	13.750	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.802	-0.891	16.247	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.006	0.003	12.126	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	44	PHE	0	0.035	0.022	15.904	0.043	0.043	0.000	0.000	0.000	0.000
30	A	45	PHE	0	0.009	-0.002	17.949	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.935	0.940	20.323	0.158	0.158	0.000	0.000	0.000	0.000
32	A	47	ARG	1	0.935	0.974	23.007	0.069	0.069	0.000	0.000	0.000	0.000
33	A	48	CYS	0	0.038	0.024	24.024	0.003	0.003	0.000	0.000	0.000	0.000
34	A	49	PRO	0	0.001	0.026	22.994	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	50	PHE	0	0.014	-0.021	22.996	0.007	0.007	0.000	0.000	0.000	0.000
36	A	51	GLY	0	0.007	0.021	27.703	0.002	0.002	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.011	0.011	28.852	0.001	0.001	0.000	0.000	0.000	0.000
38	A	53	ALA	0	-0.014	-0.034	28.656	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	54	PHE	0	-0.030	-0.010	26.962	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	55	ALA	0	0.005	-0.008	21.945	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	LEU	0	-0.013	-0.005	22.880	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.012	0.012	19.607	0.007	0.007	0.000	0.000	0.000	0.000
43	A	58	ALA	0	-0.005	-0.016	17.630	0.015	0.015	0.000	0.000	0.000	0.000
44	A	59	GLY	0	0.078	0.019	13.500	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.002	0.013	12.262	0.122	0.122	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.860	0.891	13.088	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.779	-0.832	9.616	0.792	0.792	0.000	0.000	0.000	0.000
48	A	63	CYS	0	-0.031	-0.013	8.543	0.290	0.290	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.024	0.004	9.064	0.258	0.258	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.772	0.873	8.573	-1.041	-1.041	0.000	0.000	0.000	0.000
51	A	66	PHE	0	0.016	-0.002	2.257	-2.498	-2.401	4.563	-1.469	-3.191	0.003
52	A	67	LEU	0	-0.018	-0.013	6.426	0.562	0.562	0.000	0.000	0.000	0.000
53	A	68	ARG	1	0.951	0.979	8.314	-1.019	-1.019	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.050	-0.026	5.577	-0.177	-0.177	0.000	0.000	0.000	0.000
55	A	70	PHE	0	0.027	0.032	3.013	-0.518	0.309	0.061	-0.174	-0.715	0.000
56	A	71	ARG	1	0.878	0.956	2.651	-3.809	-1.498	0.774	-1.250	-1.835	-0.016
57	A	72	LEU	0	0.021	-0.021	5.928	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.819	0.908	4.205	-0.591	-0.387	0.001	-0.030	-0.175	0.000
59	A	74	ASP	-1	-0.812	-0.932	7.665	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.019	0.005	9.636	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.780	-0.849	5.020	-0.497	-0.391	-0.001	-0.001	-0.103	0.000
62	A	77	VAL	0	-0.041	-0.034	7.924	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.061	-0.029	10.573	0.034	0.034	0.000	0.000	0.000	0.000
64	A	79	PHE	0	-0.007	0.026	9.364	0.041	0.041	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.016	-0.003	8.623	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	81	ALA	0	0.067	0.029	12.253	0.077	0.077	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.043	-0.045	14.700	0.049	0.049	0.000	0.000	0.000	0.000
68	A	83	VAL	0	-0.059	-0.033	13.630	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	84	LEU	0	-0.027	0.002	15.131	0.009	0.009	0.000	0.000	0.000	0.000
70	A	85	PRO	0	0.026	0.012	18.673	0.038	0.038	0.000	0.000	0.000	0.000
71	A	86	PRO	0	0.005	0.010	20.479	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.979	-0.998	22.298	-0.230	-0.230	0.000	0.000	0.000	0.000
73	A	88	THR	0	-0.042	-0.025	17.100	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	89	ASP	-1	-0.851	-0.940	19.378	-0.248	-0.248	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.006	0.004	20.010	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	91	ALA	0	0.057	0.050	19.234	0.014	0.014	0.000	0.000	0.000	0.000
77	A	92	PHE	0	-0.020	-0.023	17.169	0.003	0.003	0.000	0.000	0.000	0.000
78	A	93	PHE	0	0.007	-0.011	13.054	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.814	-0.877	13.164	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	95	HIS	0	0.065	0.031	12.317	0.060	0.060	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.055	-0.031	9.281	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.816	0.887	9.187	0.216	0.216	0.000	0.000	0.000	0.000
83	A	98	ALA	0	0.005	0.014	11.453	0.093	0.093	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.056	-0.015	6.768	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.851	-0.915	9.525	0.487	0.487	0.000	0.000	0.000	0.000
86	A	101	CYS	0	-0.083	-0.040	7.553	0.127	0.127	0.000	0.000	0.000	0.000
87	A	102	SER	0	0.038	-0.009	10.296	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.966	-0.985	13.598	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.048	-0.022	10.610	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.033	-0.021	13.992	0.065	0.065	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.031	-0.015	12.422	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.899	0.951	15.794	0.024	0.024	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.018	-0.001	16.697	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	109	LEU	0	0.038	0.034	18.670	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	110	PRO	0	0.019	0.027	20.020	0.030	0.030	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.788	-0.903	17.173	0.335	0.335	0.000	0.000	0.000	0.000
97	A	112	GLY	0	0.005	0.012	20.849	0.000	0.000	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.019	-0.016	23.594	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.010	-0.001	24.037	0.001	0.001	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.008	0.008	22.781	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	PHE	0	0.026	0.002	24.689	0.000	0.000	0.000	0.000	0.000	0.000
102	A	117	PRO	0	-0.028	-0.003	24.023	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.009	-0.010	23.849	0.001	0.001	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.020	-0.002	24.042	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	120	PRO	0	-0.040	-0.020	19.960	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	121	LEU	0	-0.007	-0.008	16.882	0.019	0.019	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.003	-0.023	12.859	0.037	0.037	0.000	0.000	0.000	0.000
108	A	123	GLN	0	-0.043	-0.031	16.875	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.001	-0.002	11.181	0.050	0.050	0.000	0.000	0.000	0.000
110	A	125	SER	0	0.003	-0.029	14.627	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.044	0.017	14.605	0.043	0.043	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.033	0.024	13.794	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.029	-0.009	13.089	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.014	0.004	10.928	-0.087	-0.087	0.000	0.000	0.000	0.000
115	A	130	VAL	0	0.017	0.011	8.710	-0.221	-0.221	0.000	0.000	0.000	0.000
116	A	131	VAL	0	0.016	0.004	8.319	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.025	-0.005	10.064	0.098	0.098	0.000	0.000	0.000	0.000
118	A	133	LEU	0	-0.007	-0.003	5.484	-0.136	-0.136	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.003	-0.003	4.815	-0.914	-0.914	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.829	-0.907	6.296	-0.450	-0.450	0.000	0.000	0.000	0.000
121	A	136	THR	0	0.005	0.000	5.340	0.351	0.351	0.000	0.000	0.000	0.000
122	A	137	PRO	0	0.008	0.004	2.239	0.015	0.309	1.479	-0.552	-1.221	0.002
123	A	138	LEU	0	0.027	0.014	4.780	0.566	0.656	-0.001	-0.007	-0.082	0.000
124	A	139	LEU	0	0.000	0.003	8.424	0.155	0.155	0.000	0.000	0.000	0.000
125	A	140	CYS	0	-0.026	0.010	7.184	0.177	0.177	0.000	0.000	0.000	0.000
126	A	141	LEU	0	0.005	-0.002	6.142	0.078	0.078	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.033	0.015	9.803	0.001	0.001	0.000	0.000	0.000	0.000
128	A	143	SER	0	-0.051	-0.030	12.649	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	TYR	0	-0.053	-0.021	12.558	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.027	0.017	13.809	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	146	SER	0	0.056	0.017	15.529	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.065	-0.003	17.670	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.019	-0.007	17.519	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.018	0.015	19.723	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.015	-0.027	21.681	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	151	ASN	0	0.004	-0.003	23.167	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	152	ALA	0	-0.007	0.005	24.082	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.028	0.024	25.770	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.738	0.838	27.737	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	155	LEU	0	0.030	0.014	27.006	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.794	0.883	29.830	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	157	LEU	0	-0.072	-0.039	31.650	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.043	-0.028	32.715	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.014	0.019	34.043	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	160	GLY	0	0.071	0.052	35.809	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	PRO	0	-0.048	-0.035	35.742	0.006	0.006	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.865	-0.926	36.820	0.056	0.056	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.927	0.946	36.370	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.884	0.944	32.757	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	165	LEU	0	0.001	0.026	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	166	LEU	0	0.024	0.027	30.084	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.729	-0.828	29.426	0.134	0.134	0.000	0.000	0.000	0.000
153	A	168	MET	0	0.004	0.020	20.621	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	169	GLY	0	0.117	0.041	25.291	0.008	0.008	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.084	-0.028	20.037	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	171	ARG	1	0.992	0.988	22.839	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	172	ARG	1	0.919	0.960	18.511	-0.138	-0.138	0.000	0.000	0.000	0.000
158	A	173	ALA	0	0.004	0.007	17.533	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	174	GLN	0	0.059	0.017	10.485	0.064	0.064	0.000	0.000	0.000	0.000
160	A	175	GLY	0	-0.018	-0.004	13.251	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	176	PRO	0	0.058	0.049	9.167	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.741	-0.884	9.044	0.967	0.967	0.000	0.000	0.000	0.000
163	A	178	GLY	0	0.002	0.024	11.237	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	179	GLY	0	0.035	0.016	13.053	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.020	0.040	12.317	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.015	-0.018	11.679	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.024	0.019	14.913	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	183	SER	0	0.005	-0.013	17.752	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	184	THR	0	-0.020	-0.014	16.861	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	185	TYR	0	-0.030	-0.056	13.858	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	186	SER	0	0.004	-0.009	19.629	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	187	TYR	0	-0.024	0.001	22.557	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	188	LEU	0	-0.022	-0.015	20.092	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	189	GLY	0	0.042	0.003	23.373	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	190	GLY	0	0.017	0.013	24.949	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	191	PHE	0	0.001	0.010	25.970	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.807	-0.894	27.789	0.112	0.112	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.071	-0.065	27.355	0.004	0.004	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.036	-0.028	23.375	0.007	0.007	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.048	0.007	25.137	0.005	0.005	0.000	0.000	0.000	0.000
181	A	196	ASN	0	-0.043	-0.024	17.996	0.024	0.024	0.000	0.000	0.000	0.000
182	A	197	VAL	0	0.083	0.029	21.099	0.011	0.011	0.000	0.000	0.000	0.000
183	A	198	LEU	0	-0.005	0.007	15.483	0.007	0.007	0.000	0.000	0.000	0.000
184	A	199	ALA	0	0.028	0.001	18.352	0.023	0.023	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.010	0.016	19.185	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	201	GLN	0	-0.061	-0.036	19.841	0.017	0.017	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.019	-0.008	14.570	0.009	0.009	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.771	0.843	13.096	-0.527	-0.527	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.031	0.036	20.006	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	205	VAL	0	-0.070	-0.030	21.213	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	206	PRO	0	0.016	0.008	23.948	0.002	0.002	0.000	0.000	0.000	0.000
192	A	207	VAL	0	0.015	0.000	24.793	0.003	0.003	0.000	0.000	0.000	0.000
193	A	208	ALA	0	-0.025	-0.013	27.327	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	209	GLY	0	0.028	0.011	28.330	0.006	0.006	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.024	-0.012	29.789	0.007	0.007	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.058	0.041	32.470	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.015	-0.019	31.746	0.003	0.003	0.000	0.000	0.000	0.000
198	A	213	HIS	0	0.052	0.009	33.753	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.011	0.000	32.055	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	215	PHE	0	0.006	0.011	35.014	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	216	VAL	0	0.053	0.036	36.467	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.017	-0.018	38.033	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	218	SER	0	-0.120	-0.056	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	219	PHE	0	0.001	0.018	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	220	SER	0	0.023	-0.004	43.359	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.029	0.007	46.468	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.085	-0.033	48.464	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.919	-0.964	47.432	0.049	0.049	0.000	0.000	0.000	0.000
209	A	224	VAL	0	0.012	-0.006	46.467	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	225	PRO	0	0.001	0.012	47.476	0.002	0.002	0.000	0.000	0.000	0.000
211	A	226	PRO	0	-0.047	-0.026	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.812	-0.927	46.797	0.057	0.057	0.000	0.000	0.000	0.000
213	A	228	PRO	0	-0.049	-0.001	47.170	0.002	0.002	0.000	0.000	0.000	0.000
214	A	229	MET	0	-0.049	-0.019	49.477	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	230	LEU	0	0.028	0.020	46.314	0.002	0.002	0.000	0.000	0.000	0.000
216	A	231	ALA	0	0.053	0.019	48.119	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	PRO	0	0.049	0.031	49.683	0.002	0.002	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.006	0.014	48.865	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.060	-0.028	49.672	0.002	0.002	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.003	-0.023	51.476	0.002	0.002	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.949	-0.960	52.053	0.055	0.055	0.000	0.000	0.000	0.000
222	A	237	GLY	0	0.000	0.007	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	238	PRO	0	-0.036	-0.017	54.035	0.002	0.002	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.030	0.011	51.865	0.000	0.000	0.000	0.000	0.000	0.000
225	A	240	VAL	0	-0.050	-0.035	52.632	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	241	ASP	-1	-0.822	-0.925	52.319	0.047	0.047	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.016	-0.006	47.192	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.038	0.030	50.375	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	ALA	0	-0.004	-0.008	51.686	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	245	LYS	1	0.769	0.865	53.786	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	246	ALA	0	0.033	-0.001	51.180	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	247	GLN	0	-0.047	-0.017	53.236	0.000	0.000	0.000	0.000	0.000	0.000
233	A	248	VAL	0	0.026	0.007	55.709	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	249	TRP	0	-0.020	-0.025	55.044	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.018	-0.012	52.897	0.000	0.000	0.000	0.000	0.000	0.000
236	A	251	GLU	-1	-0.947	-0.962	55.926	0.030	0.030	0.000	0.000	0.000	0.000
237	A	252	GLN	0	-0.011	-0.002	59.097	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	253	VAL	0	-0.017	-0.005	53.754	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	254	CYS	0	-0.067	-0.031	56.731	0.000	0.000	0.000	0.000	0.000	0.000
240	A	255	ALA	0	0.003	0.006	58.421	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	256	HIS	0	-0.034	-0.014	57.012	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	257	LEU	0	-0.038	-0.026	53.584	0.000	0.000	0.000	0.000	0.000	0.000
243	A	258	GLY	0	-0.035	0.010	58.241	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	259	LEU	0	-0.088	-0.045	54.779	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.009	-0.005	59.042	0.000	0.000	0.000	0.000	0.000	0.000
246	A	261	VAL	0	0.043	-0.009	57.853	0.001	0.001	0.000	0.000	0.000	0.000
247	A	262	GLN	0	-0.006	-0.005	56.778	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.850	-0.900	54.852	0.027	0.027	0.000	0.000	0.000	0.000
249	A	264	PRO	0	0.019	0.020	51.567	0.001	0.001	0.000	0.000	0.000	0.000
250	A	265	HIS	0	0.044	0.051	46.367	0.001	0.001	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.035	0.007	49.050	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	GLY	0	0.028	0.008	46.164	0.002	0.002	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.762	-0.859	43.915	0.048	0.048	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.878	0.934	44.931	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.053	0.035	46.179	0.002	0.002	0.000	0.000	0.000	0.000
256	A	271	ALA	0	-0.016	0.004	41.087	0.003	0.003	0.000	0.000	0.000	0.000
257	A	272	PHE	0	-0.066	-0.045	42.016	0.004	0.004	0.000	0.000	0.000	0.000
258	A	273	VAL	0	0.058	0.028	43.831	0.003	0.003	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.022	0.008	41.635	0.002	0.002	0.000	0.000	0.000	0.000
260	A	275	TYR	0	-0.067	-0.047	35.401	0.004	0.004	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.025	-0.026	40.666	0.003	0.003	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.005	-0.004	43.505	0.001	0.001	0.000	0.000	0.000	0.000
263	A	278	ALA	0	-0.039	-0.001	38.010	0.002	0.002	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.062	-0.031	34.405	0.006	0.006	0.000	0.000	0.000	0.000
265	A	280	PRO	0	0.062	0.043	39.981	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.850	0.899	41.728	-0.073	-0.073	0.000	0.000	0.000	0.000
267	A	282	ALA	0	-0.033	-0.026	37.951	0.002	0.002	0.000	0.000	0.000	0.000
268	A	283	PHE	0	0.037	0.031	39.242	0.003	0.003	0.000	0.000	0.000	0.000
269	A	284	GLN	0	-0.051	-0.025	36.005	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	285	GLY	0	0.041	0.031	40.807	0.000	0.000	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.062	-0.032	36.532	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	LEU	0	0.003	-0.005	40.285	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.730	-0.869	39.987	0.049	0.049	0.000	0.000	0.000	0.000
274	A	289	THR	0	-0.015	-0.012	39.721	0.000	0.000	0.000	0.000	0.000	0.000
275	A	290	TYR	0	-0.001	-0.002	41.783	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	291	SER	0	-0.040	-0.009	45.397	0.000	0.000	0.000	0.000	0.000	0.000
277	A	292	VAL	0	0.060	0.027	44.731	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	TRP	0	-0.019	-0.018	47.318	0.001	0.001	0.000	0.000	0.000	0.000
279	A	294	ARG	1	0.895	0.925	50.977	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	295	SER	0	-0.017	-0.024	47.777	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.048	0.040	45.829	0.001	0.001	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.016	-0.013	46.639	0.002	0.002	0.000	0.000	0.000	0.000
283	A	298	PRO	0	0.032	0.015	48.610	0.001	0.001	0.000	0.000	0.000	0.000
284	A	299	ASN	0	0.008	-0.011	47.735	0.000	0.000	0.000	0.000	0.000	0.000
285	A	300	PHE	0	-0.016	-0.013	44.264	0.002	0.002	0.000	0.000	0.000	0.000
286	A	301	LEU	0	-0.017	-0.009	47.504	0.001	0.001	0.000	0.000	0.000	0.000
287	A	302	ALA	0	0.016	0.019	50.855	0.000	0.000	0.000	0.000	0.000	0.000
288	A	303	VAL	0	0.007	-0.003	46.358	0.000	0.000	0.000	0.000	0.000	0.000
289	A	304	ALA	0	-0.051	-0.031	47.833	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	LEU	0	-0.014	0.017	49.176	0.000	0.000	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.066	0.044	51.859	0.000	0.000	0.000	0.000	0.000	0.000
292	A	307	LEU	0	-0.053	-0.027	45.178	0.001	0.001	0.000	0.000	0.000	0.000
293	A	308	GLY	0	0.012	-0.005	49.381	0.002	0.002	0.000	0.000	0.000	0.000
294	A	309	GLU	-1	-0.808	-0.875	52.029	0.041	0.041	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.074	-0.033	50.639	0.000	0.000	0.000	0.000	0.000	0.000
296	A	311	GLY	0	-0.002	0.004	52.117	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	TYR	0	-0.082	-0.048	46.036	0.004	0.004	0.000	0.000	0.000	0.000
298	A	313	ARG	1	0.949	0.966	46.340	-0.059	-0.059	0.000	0.000	0.000	0.000
299	A	314	ALA	0	0.025	0.031	44.522	0.003	0.003	0.000	0.000	0.000	0.000
300	A	315	VAL	0	-0.021	-0.011	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	316	GLY	0	-0.007	-0.019	40.633	0.000	0.000	0.000	0.000	0.000	0.000
302	A	317	VAL	0	-0.010	0.012	41.521	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	318	ARG	1	0.783	0.860	32.568	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	319	LEU	0	-0.001	0.018	38.999	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	320	ASP	-1	-0.769	-0.834	35.117	0.073	0.073	0.000	0.000	0.000	0.000
306	A	321	SER	0	-0.032	-0.032	37.357	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	322	GLY	0	0.058	0.036	40.132	0.000	0.000	0.000	0.000	0.000	0.000
308	A	323	ASP	-1	-0.812	-0.882	42.081	0.030	0.030	0.000	0.000	0.000	0.000
309	A	324	LEU	0	0.031	0.001	38.133	0.000	0.000	0.000	0.000	0.000	0.000
310	A	325	LEU	0	0.008	0.022	42.417	0.002	0.002	0.000	0.000	0.000	0.000
311	A	326	GLN	0	0.010	0.009	44.428	0.000	0.000	0.000	0.000	0.000	0.000
312	A	327	GLN	0	-0.032	-0.047	43.720	0.000	0.000	0.000	0.000	0.000	0.000
313	A	328	ALA	0	0.037	0.022	43.739	0.001	0.001	0.000	0.000	0.000	0.000
314	A	329	GLN	0	0.007	0.001	45.776	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	GLU	-1	-0.833	-0.894	49.182	0.028	0.028	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.002	-0.003	45.309	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.742	0.848	44.640	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.788	0.883	50.087	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	334	VAL	0	0.016	-0.002	51.860	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	335	PHE	0	0.001	-0.011	46.189	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	ARG	1	0.899	0.958	51.799	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	337	ALA	0	-0.018	-0.005	54.937	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	338	ALA	0	0.013	0.002	54.369	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	339	ALA	0	-0.009	-0.002	54.070	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	ALA	0	-0.019	-0.007	55.940	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	GLN	0	-0.064	-0.021	59.597	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	342	PHE	0	-0.010	-0.020	56.537	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	343	GLN	0	-0.028	0.000	58.587	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	VAL	0	0.011	0.006	52.925	0.001	0.001	0.000	0.000	0.000	0.000
330	A	345	PRO	0	0.024	-0.005	53.867	0.001	0.001	0.000	0.000	0.000	0.000
331	A	346	TRP	0	0.020	0.001	48.473	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LEU	0	0.007	0.015	48.907	0.002	0.002	0.000	0.000	0.000	0.000
333	A	348	GLU	-1	-0.876	-0.946	49.439	0.040	0.040	0.000	0.000	0.000	0.000
334	A	349	SER	0	-0.067	-0.038	46.870	0.001	0.001	0.000	0.000	0.000	0.000
335	A	350	VAL	0	-0.041	0.019	44.427	0.004	0.004	0.000	0.000	0.000	0.000
336	A	351	LEU	0	-0.010	-0.005	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	352	ILE	0	0.001	-0.001	41.838	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	VAL	0	-0.013	-0.011	35.276	0.001	0.001	0.000	0.000	0.000	0.000
339	A	354	VAL	0	0.029	0.014	36.612	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	355	SER	0	-0.068	-0.067	32.126	0.008	0.008	0.000	0.000	0.000	0.000
341	A	356	ASN	0	-0.073	-0.045	32.406	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	357	ASN	0	0.085	0.056	32.613	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	358	ILE	0	-0.094	-0.048	28.290	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.829	-0.926	30.447	0.028	0.028	0.000	0.000	0.000	0.000
345	A	360	GLU	-1	-0.828	-0.881	31.454	0.034	0.034	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.963	-0.972	34.044	0.017	0.017	0.000	0.000	0.000	0.000
347	A	362	ALA	0	0.011	-0.012	36.372	0.001	0.001	0.000	0.000	0.000	0.000
348	A	363	LEU	0	-0.045	-0.026	32.449	0.002	0.002	0.000	0.000	0.000	0.000
349	A	364	ALA	0	0.008	-0.007	36.491	0.001	0.001	0.000	0.000	0.000	0.000
350	A	365	ARG	1	0.819	0.910	39.067	-0.029	-0.029	0.000	0.000	0.000	0.000
351	A	366	LEU	0	-0.049	-0.021	37.529	0.001	0.001	0.000	0.000	0.000	0.000
352	A	367	ALA	0	-0.030	0.004	37.984	0.003	0.003	0.000	0.000	0.000	0.000
353	A	368	GLN	0	0.034	-0.008	39.992	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	369	GLU	-1	-0.879	-0.955	42.930	0.029	0.029	0.000	0.000	0.000	0.000
355	A	370	GLY	0	-0.060	-0.031	46.087	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	371	SER	0	-0.062	-0.029	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.769	-0.876	45.677	0.043	0.043	0.000	0.000	0.000	0.000
358	A	373	VAL	0	-0.013	0.005	39.287	0.003	0.003	0.000	0.000	0.000	0.000
359	A	374	ASN	0	-0.018	-0.009	40.239	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	VAL	0	-0.032	-0.011	34.090	0.004	0.004	0.000	0.000	0.000	0.000
361	A	376	ILE	0	0.058	0.036	33.485	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	377	GLY	0	-0.019	-0.003	30.736	0.007	0.007	0.000	0.000	0.000	0.000
363	A	378	ILE	0	-0.072	-0.048	26.703	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	390	SER	0	0.015	-0.007	18.520	0.016	0.016	0.000	0.000	0.000	0.000
365	A	391	LEU	0	0.030	0.017	18.370	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	392	GLY	0	-0.007	0.001	18.569	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	393	GLY	0	0.011	-0.001	16.167	0.008	0.008	0.000	0.000	0.000	0.000
368	A	394	VAL	0	-0.021	-0.018	15.951	-0.046	-0.046	0.000	0.000	0.000	0.000
369	A	395	TYR	0	0.033	0.005	10.583	0.098	0.098	0.000	0.000	0.000	0.000
370	A	396	LYS	1	0.807	0.891	14.525	0.434	0.434	0.000	0.000	0.000	0.000
371	A	397	LEU	0	0.006	0.031	16.586	0.040	0.040	0.000	0.000	0.000	0.000
372	A	398	VAL	0	0.031	0.020	17.740	0.005	0.005	0.000	0.000	0.000	0.000
373	A	399	ALA	0	0.005	0.002	20.317	0.023	0.023	0.000	0.000	0.000	0.000
374	A	400	VAL	0	0.005	-0.015	19.156	-0.026	-0.026	0.000	0.000	0.000	0.000
375	A	401	GLY	0	0.018	0.029	21.664	0.010	0.010	0.000	0.000	0.000	0.000
376	A	402	GLY	0	-0.004	0.001	23.404	0.012	0.012	0.000	0.000	0.000	0.000
377	A	403	GLN	0	0.054	0.046	25.236	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	404	PRO	0	0.035	0.015	24.757	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	405	ARG	1	0.801	0.873	22.057	0.171	0.171	0.000	0.000	0.000	0.000
380	A	406	MET	0	0.057	0.037	23.831	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	407	LYS	1	0.807	0.896	19.985	0.260	0.260	0.000	0.000	0.000	0.000
382	A	408	LEU	0	0.058	0.045	25.713	0.009	0.009	0.000	0.000	0.000	0.000
383	A	416	THR	0	-0.004	0.007	22.226	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.021	0.011	24.061	0.004	0.004	0.000	0.000	0.000	0.000
385	A	418	PRO	0	0.016	0.018	24.352	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	419	GLY	0	0.034	0.011	24.696	0.012	0.012	0.000	0.000	0.000	0.000
387	A	420	SER	0	-0.075	-0.040	22.347	0.000	0.000	0.000	0.000	0.000	0.000
388	A	421	LYS	1	0.788	0.870	23.027	0.106	0.106	0.000	0.000	0.000	0.000
389	A	422	ALA	0	0.032	0.030	24.551	0.008	0.008	0.000	0.000	0.000	0.000
390	A	423	ALA	0	0.001	-0.004	25.207	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	424	PHE	0	0.029	0.007	27.104	0.012	0.012	0.000	0.000	0.000	0.000
392	A	425	ARG	1	0.750	0.845	26.709	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	426	LEU	0	0.004	0.006	31.901	0.004	0.004	0.000	0.000	0.000	0.000
394	A	427	LEU	0	0.005	0.001	33.710	0.000	0.000	0.000	0.000	0.000	0.000
395	A	428	GLY	0	-0.033	-0.005	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	429	SER	0	0.055	0.008	40.651	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	430	ASP	-1	-0.859	-0.908	41.182	0.026	0.026	0.000	0.000	0.000	0.000
398	A	431	GLY	0	-0.008	-0.015	39.299	0.003	0.003	0.000	0.000	0.000	0.000
399	A	432	SER	0	-0.047	-0.039	36.909	0.003	0.003	0.000	0.000	0.000	0.000
400	A	433	PRO	0	-0.051	-0.021	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	434	LEU	0	-0.009	-0.001	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	435	MET	0	-0.036	-0.026	33.609	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	436	ASP	-1	-0.732	-0.804	28.080	0.018	0.018	0.000	0.000	0.000	0.000
404	A	437	MET	0	-0.049	-0.027	30.672	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	438	LEU	0	-0.043	-0.020	26.179	0.003	0.003	0.000	0.000	0.000	0.000
406	A	439	GLN	0	0.030	0.003	29.049	0.001	0.001	0.000	0.000	0.000	0.000
407	A	440	LEU	0	0.023	-0.001	28.407	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	441	ALA	0	-0.041	-0.026	25.798	0.008	0.008	0.000	0.000	0.000	0.000
409	A	442	GLU	-1	-0.881	-0.931	27.925	-0.036	-0.036	0.000	0.000	0.000	0.000
410	A	443	GLU	-1	-0.841	-0.886	31.479	-0.028	-0.028	0.000	0.000	0.000	0.000
411	A	444	PRO	0	0.012	-0.002	33.103	0.004	0.004	0.000	0.000	0.000	0.000
412	A	445	VAL	0	0.031	0.025	31.966	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	446	PRO	0	0.016	0.022	33.869	0.002	0.002	0.000	0.000	0.000	0.000
414	A	447	GLN	0	-0.053	-0.041	36.631	0.005	0.005	0.000	0.000	0.000	0.000
415	A	448	ALA	0	0.039	0.029	39.242	0.001	0.001	0.000	0.000	0.000	0.000
416	A	449	GLY	0	-0.021	-0.001	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	450	GLN	0	-0.013	-0.021	43.259	0.002	0.002	0.000	0.000	0.000	0.000
418	A	451	GLU	-1	-0.876	-0.948	37.893	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	452	LEU	0	0.025	0.019	41.664	0.000	0.000	0.000	0.000	0.000	0.000
420	A	453	ARG	1	0.885	0.933	36.971	0.015	0.015	0.000	0.000	0.000	0.000
421	A	454	VAL	0	0.049	0.036	37.384	0.001	0.001	0.000	0.000	0.000	0.000
422	A	455	TRP	0	-0.026	-0.005	35.998	0.000	0.000	0.000	0.000	0.000	0.000
423	A	456	PRO	0	0.032	-0.002	32.193	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	457	PRO	0	-0.064	-0.030	34.464	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	458	GLY	0	0.017	0.005	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	459	ALA	0	0.029	0.007	37.578	0.002	0.002	0.000	0.000	0.000	0.000
427	A	460	GLN	0	-0.058	-0.033	39.390	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	461	GLU	-1	-0.863	-0.921	42.569	-0.025	-0.025	0.000	0.000	0.000	0.000
429	A	462	PRO	0	-0.014	-0.003	41.292	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	463	CYS	0	-0.035	-0.007	40.606	0.002	0.002	0.000	0.000	0.000	0.000
431	A	464	THR	0	0.025	0.013	42.348	0.000	0.000	0.000	0.000	0.000	0.000
432	A	465	VAL	0	-0.030	-0.024	39.838	0.001	0.001	0.000	0.000	0.000	0.000
433	A	466	ARG	1	0.906	0.951	42.768	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	467	PRO	0	-0.027	0.017	38.439	0.001	0.001	0.000	0.000	0.000	0.000
435	A	468	ALA	0	-0.002	-0.004	40.508	0.000	0.000	0.000	0.000	0.000	0.000
436	A	469	GLN	0	-0.052	-0.038	37.572	0.006	0.006	0.000	0.000	0.000	0.000
437	A	470	VAL	0	0.023	0.006	33.494	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	471	GLU	-1	-0.838	-0.905	30.499	0.053	0.053	0.000	0.000	0.000	0.000
439	A	472	PRO	0	-0.006	-0.005	28.644	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	473	LEU	0	-0.041	-0.014	25.263	0.010	0.010	0.000	0.000	0.000	0.000
441	A	474	LEU	0	-0.066	-0.024	19.573	0.014	0.014	0.000	0.000	0.000	0.000
442	A	475	ARG	1	0.835	0.873	22.000	-0.133	-0.133	0.000	0.000	0.000	0.000
443	A	476	LEU	0	-0.001	-0.006	19.837	0.009	0.009	0.000	0.000	0.000	0.000
444	A	477	CYS	0	0.009	0.020	17.269	0.028	0.028	0.000	0.000	0.000	0.000
445	A	478	LEU	0	0.002	0.003	12.647	0.034	0.034	0.000	0.000	0.000	0.000
446	A	479	GLN	0	0.019	-0.005	17.185	-0.056	-0.056	0.000	0.000	0.000	0.000
447	A	480	GLN	0	-0.026	-0.023	17.148	0.012	0.012	0.000	0.000	0.000	0.000
448	A	481	GLY	0	0.055	0.037	14.357	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	482	GLN	0	-0.031	-0.011	15.422	0.078	0.078	0.000	0.000	0.000	0.000
450	A	483	LEU	0	0.007	-0.006	15.250	-0.019	-0.019	0.000	0.000	0.000	0.000
451	A	484	CYS	0	-0.066	-0.032	18.636	-0.028	-0.028	0.000	0.000	0.000	0.000
452	A	485	GLU	-1	-0.805	-0.862	21.016	0.134	0.134	0.000	0.000	0.000	0.000
453	A	486	PRO	0	-0.021	0.000	20.941	0.034	0.034	0.000	0.000	0.000	0.000
454	A	487	LEU	0	0.007	-0.005	15.837	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	488	PRO	0	0.042	0.047	20.390	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	489	SER	0	0.004	-0.019	21.372	0.029	0.029	0.000	0.000	0.000	0.000
457	A	490	LEU	0	0.000	-0.019	19.308	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	491	ALA	0	0.004	0.003	23.164	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	492	GLU	-1	-0.791	-0.868	25.748	0.172	0.172	0.000	0.000	0.000	0.000
460	A	493	SER	0	0.020	-0.006	22.576	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	494	ARG	1	0.814	0.911	24.734	-0.145	-0.145	0.000	0.000	0.000	0.000
462	A	495	ALA	0	-0.010	-0.003	26.582	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	496	LEU	0	-0.007	0.002	25.271	-0.011	-0.011	0.000	0.000	0.000	0.000
464	A	497	ALA	0	0.033	0.033	25.538	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	498	GLN	0	-0.031	-0.025	27.542	-0.019	-0.019	0.000	0.000	0.000	0.000
466	A	499	LEU	0	0.004	0.019	30.995	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	500	SER	0	0.008	-0.010	29.123	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	501	LEU	0	-0.031	-0.019	28.534	-0.010	-0.010	0.000	0.000	0.000	0.000
469	A	502	SER	0	-0.096	-0.058	32.160	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	503	ARG	1	0.935	0.975	34.610	-0.052	-0.052	0.000	0.000	0.000	0.000
471	A	504	LEU	0	0.026	0.025	31.271	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	505	SER	0	0.071	0.025	34.816	0.001	0.001	0.000	0.000	0.000	0.000
473	A	506	PRO	0	0.047	0.014	36.886	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	507	GLU	-1	-0.842	-0.917	38.126	0.004	0.004	0.000	0.000	0.000	0.000
475	A	508	HIS	1	0.772	0.868	33.343	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	509	ARG	1	0.885	0.930	33.249	-0.038	-0.038	0.000	0.000	0.000	0.000
477	A	510	ARG	1	0.839	0.927	34.464	0.001	0.001	0.000	0.000	0.000	0.000
478	A	511	LEU	0	0.052	0.025	32.585	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	512	ARG	1	0.982	0.993	33.533	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	513	SER	0	0.014	0.006	35.239	0.000	0.000	0.000	0.000	0.000	0.000
481	A	514	PRO	0	0.012	0.035	32.727	0.001	0.001	0.000	0.000	0.000	0.000
482	A	515	ALA	0	-0.005	0.001	35.847	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	516	GLN	0	0.016	-0.004	33.178	0.002	0.002	0.000	0.000	0.000	0.000
484	A	517	TYR	0	-0.011	-0.024	30.500	0.004	0.004	0.000	0.000	0.000	0.000
485	A	518	GLN	0	0.002	0.010	31.888	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	519	VAL	0	0.026	0.016	27.768	0.005	0.005	0.000	0.000	0.000	0.000
487	A	520	VAL	0	-0.063	-0.039	31.091	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	521	LEU	0	-0.003	-0.005	30.186	0.000	0.000	0.000	0.000	0.000	0.000
489	A	522	SER	0	0.012	-0.021	33.198	0.001	0.001	0.000	0.000	0.000	0.000
490	A	523	GLU	-1	-0.875	-0.950	35.179	-0.031	-0.031	0.000	0.000	0.000	0.000
491	A	524	ARG	1	0.861	0.933	34.276	0.028	0.028	0.000	0.000	0.000	0.000
492	A	525	LEU	0	-0.010	0.003	28.799	-0.006	-0.006	0.000	0.000	0.000	0.000
493	A	526	GLN	0	0.035	-0.009	32.589	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	527	ALA	0	-0.001	0.015	34.961	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	528	LEU	0	-0.023	-0.003	29.136	-0.005	-0.005	0.000	0.000	0.000	0.000
496	A	529	VAL	0	-0.053	-0.034	30.448	-0.008	-0.008	0.000	0.000	0.000	0.000
497	A	530	ASN	0	-0.044	-0.026	32.684	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	531	SER	0	-0.054	-0.016	34.017	0.005	0.005	0.000	0.000	0.000	0.000
499	A	532	LEU	0	-0.024	-0.012	33.272	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	533	CYS	0	0.027	0.013	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:16:LEU)