FMO DATABASE

FMODB ID: 5N9VZ

Calculation Name: 1TUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUO

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKJ3

Base Structure: X-ray

Registration Date: 2023-09-26

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7952257.460338
FMO2-HF: Nuclear repulsion	7788119.618464
FMO2-HF: Total energy	-164137.841874
FMO2-MP2: Total energy	-164629.023601

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:8:MET)

Summations of interaction energy for fragment #1(A:8:MET)

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.
-3.475	-0.599	0.115	-1.472	-1.519	-0.004

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.018

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	10	ALA	0	0.017	0.015	3.730	-1.081	0.257	-0.003	-0.676	-0.659	0.003
4	A	11	PRO	0	0.011	0.014	5.042	0.504	0.504	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.002	-0.005	7.119	0.161	0.161	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.953	0.983	8.182	0.501	0.501	0.000	0.000	0.000	0.000
7	A	14	PHE	0	0.006	-0.012	12.940	0.006	0.006	0.000	0.000	0.000	0.000
8	A	15	GLY	0	-0.022	-0.015	16.639	0.012	0.012	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.108	-0.041	19.516	0.020	0.020	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.840	-0.934	22.445	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	18	GLY	0	-0.008	0.008	20.654	0.001	0.001	0.000	0.000	0.000	0.000
12	A	19	PHE	0	-0.002	0.005	14.054	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.951	0.966	17.937	0.290	0.290	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.008	0.013	17.328	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.030	-0.018	17.740	0.047	0.047	0.000	0.000	0.000	0.000
16	A	23	ILE	0	0.013	-0.005	18.188	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.043	-0.028	18.329	0.016	0.016	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.925	0.986	14.544	0.375	0.375	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.836	-0.934	13.160	-0.590	-0.590	0.000	0.000	0.000	0.000
20	A	27	PHE	0	-0.027	0.001	14.195	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.055	0.032	13.949	0.068	0.068	0.000	0.000	0.000	0.000
22	A	29	PHE	0	0.062	0.008	16.778	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.011	0.013	12.593	0.016	0.016	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.003	-0.010	12.527	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.001	0.012	13.524	0.017	0.017	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.074	0.051	15.570	0.025	0.025	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.817	0.902	6.893	1.551	1.551	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.003	0.008	13.207	0.025	0.025	0.000	0.000	0.000	0.000
29	A	36	ALA	0	-0.015	-0.016	15.575	0.043	0.043	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.797	-0.888	13.999	-0.316	-0.316	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.022	0.012	14.481	0.030	0.030	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.004	-0.008	16.207	0.043	0.043	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.049	0.008	19.705	0.029	0.029	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.834	0.911	13.097	0.420	0.420	0.000	0.000	0.000	0.000
35	A	42	HIS	0	-0.025	-0.024	19.611	0.016	0.016	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.006	-0.008	21.191	0.021	0.021	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.047	-0.018	21.798	0.018	0.018	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.995	-0.991	22.197	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.946	0.989	24.278	0.167	0.167	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.017	-0.003	27.355	0.009	0.009	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.036	-0.014	27.388	0.005	0.005	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.012	0.005	28.347	0.004	0.004	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.056	-0.028	30.231	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.015	0.013	26.301	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.006	-0.003	29.603	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.006	0.003	26.663	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.048	0.018	28.736	0.014	0.014	0.000	0.000	0.000	0.000
48	A	55	HIS	0	-0.019	-0.020	28.444	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.695	-0.830	29.576	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.026	-0.031	31.623	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.786	0.886	26.871	0.192	0.192	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.056	0.012	26.146	0.001	0.001	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.003	-0.001	23.992	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.016	0.026	26.067	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.839	-0.918	27.028	-0.177	-0.177	0.000	0.000	0.000	0.000
56	A	63	ALA	0	-0.030	-0.034	26.066	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.003	-0.019	19.874	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.047	0.030	23.630	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.932	0.980	26.156	0.170	0.170	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.018	0.001	21.861	0.003	0.003	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.003	-0.003	20.786	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.011	-0.024	22.899	0.005	0.005	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.025	0.015	25.730	0.007	0.007	0.000	0.000	0.000	0.000
64	A	71	HIS	1	0.838	0.899	16.770	0.345	0.345	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.013	-0.016	21.770	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.017	0.013	23.762	0.008	0.008	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.015	-0.005	24.090	0.011	0.011	0.000	0.000	0.000	0.000
68	A	75	MET	0	-0.124	-0.044	18.956	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.011	0.016	23.240	0.005	0.005	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.059	-0.006	23.980	0.009	0.009	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.982	0.998	27.751	0.102	0.102	0.000	0.000	0.000	0.000
72	A	79	VAL	0	0.011	-0.001	27.357	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.004	0.006	30.667	0.008	0.008	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.041	-0.012	29.297	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.013	-0.012	32.116	0.010	0.010	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.963	0.965	33.992	0.093	0.093	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.055	-0.016	35.427	0.005	0.005	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.009	0.008	33.853	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.010	-0.019	33.416	0.009	0.009	0.000	0.000	0.000	0.000
80	A	87	PRO	0	-0.010	-0.005	34.081	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.005	-0.062	31.555	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	PRO	0	0.008	0.007	33.443	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.029	0.010	36.446	0.004	0.004	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.003	-0.001	29.850	0.002	0.002	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.039	-0.053	33.157	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.012	0.000	34.271	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.006	-0.008	35.210	0.004	0.004	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.022	0.007	31.513	0.002	0.002	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.986	1.001	34.531	0.088	0.088	0.000	0.000	0.000	0.000
90	A	97	HIS	0	-0.067	-0.037	37.429	0.005	0.005	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.039	-0.026	36.100	0.004	0.004	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.884	0.950	37.490	0.080	0.080	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.016	0.000	32.146	0.000	0.000	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.007	-0.003	29.677	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.023	0.005	28.386	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	103	GLY	0	-0.003	-0.008	28.323	0.006	0.006	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.045	-0.014	24.248	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	105	MET	0	-0.023	0.001	26.132	0.009	0.009	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.018	-0.010	22.565	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	107	THR	0	0.007	-0.032	25.385	0.018	0.018	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.027	-0.006	24.690	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.076	-0.038	26.390	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.081	0.041	29.861	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.094	-0.035	26.114	0.007	0.007	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.036	0.028	26.519	0.002	0.002	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.056	0.023	26.963	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	114	GLN	0	0.030	0.030	23.366	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	TYR	0	-0.022	-0.007	20.664	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.010	0.003	21.989	0.025	0.025	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.037	0.000	20.864	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.031	0.003	20.202	0.017	0.017	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.946	0.972	22.031	0.182	0.182	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.042	0.015	19.655	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.834	0.917	25.243	0.168	0.168	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.676	-0.810	28.386	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.065	0.010	29.889	0.004	0.004	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.140	-0.075	33.049	0.008	0.008	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.010	0.004	33.641	0.006	0.006	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.041	0.011	32.684	0.005	0.005	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.101	-0.032	28.450	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	128	ILE	0	0.002	0.004	22.736	0.008	0.008	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.057	0.029	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	GLN	0	0.065	0.013	22.342	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.893	-0.961	22.567	-0.145	-0.145	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.867	-0.924	22.521	-0.180	-0.180	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.004	-0.012	20.786	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.906	0.948	17.138	0.197	0.197	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.011	0.019	17.397	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.006	0.000	17.350	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.901	-0.955	13.281	-0.417	-0.417	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.028	-0.019	13.076	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.034	-0.006	12.961	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.043	-0.019	9.807	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.039	0.008	9.224	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.878	-0.957	3.154	-4.457	-2.919	0.118	-0.796	-0.860	-0.007
136	A	143	GLU	-1	-0.935	-0.965	6.277	-0.622	-0.622	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.026	-0.017	8.613	0.085	0.085	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.980	0.982	12.382	0.277	0.277	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.008	-0.008	15.581	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.055	-0.018	18.797	0.025	0.025	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.943	-0.970	20.793	-0.177	-0.177	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.059	0.011	24.529	0.004	0.004	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.033	-0.012	27.456	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.004	-0.006	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.929	-0.953	32.119	-0.094	-0.094	0.000	0.000	0.000	0.000
146	A	153	THR	0	-0.022	-0.014	34.025	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.014	-0.010	35.833	0.007	0.007	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.889	-0.949	37.754	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.011	-0.002	37.904	0.005	0.005	0.000	0.000	0.000	0.000
150	A	157	ARG	1	0.983	1.006	40.797	0.093	0.093	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.826	-0.928	42.781	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.002	0.000	43.103	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.012	-0.027	40.683	0.001	0.001	0.000	0.000	0.000	0.000
154	A	161	PHE	0	-0.014	-0.020	43.314	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.827	-0.891	46.618	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.008	0.002	44.245	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.020	-0.013	43.545	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.885	0.953	46.864	0.059	0.059	0.000	0.000	0.000	0.000
159	A	166	ALA	0	-0.045	-0.013	48.867	0.002	0.002	0.000	0.000	0.000	0.000
160	A	167	HIS	1	0.821	0.922	45.543	0.069	0.069	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.005	0.007	48.827	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.886	-0.929	52.117	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.022	-0.014	53.449	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.959	0.987	56.825	0.039	0.039	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.010	0.011	57.808	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.008	0.003	52.733	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.106	-0.055	57.196	0.000	0.000	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.011	0.010	59.989	0.001	0.001	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.041	-0.025	55.854	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.008	0.002	59.385	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.009	0.020	58.625	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	VAL	0	-0.047	-0.037	54.754	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.005	0.007	49.357	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.050	-0.042	49.749	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	HIS	0	-0.028	-0.027	42.501	0.002	0.002	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.724	-0.829	42.509	-0.087	-0.087	0.000	0.000	0.000	0.000
177	A	184	SER	0	0.012	-0.011	40.661	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.037	0.002	37.805	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.030	0.022	37.279	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	187	GLY	0	-0.013	-0.012	35.549	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	188	ALA	0	0.006	-0.017	34.687	0.005	0.005	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.025	0.024	36.764	0.003	0.003	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.034	0.023	39.847	0.006	0.006	0.000	0.000	0.000	0.000
184	A	191	GLY	0	-0.039	-0.026	42.043	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.020	-0.021	39.749	0.003	0.003	0.000	0.000	0.000	0.000
186	A	193	LEU	0	0.048	0.034	44.394	0.002	0.002	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.877	0.952	47.281	0.069	0.069	0.000	0.000	0.000	0.000
188	A	195	GLY	0	-0.009	0.001	47.470	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.040	0.005	47.395	0.002	0.002	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.027	0.012	49.059	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.944	0.971	48.770	0.068	0.068	0.000	0.000	0.000	0.000
192	A	199	HIS	1	0.698	0.821	50.074	0.065	0.065	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.039	-0.006	52.211	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	GLY	0	-0.005	0.014	54.680	0.002	0.002	0.000	0.000	0.000	0.000
195	A	202	LEU	0	-0.030	-0.012	54.861	0.002	0.002	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.922	-0.961	56.537	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.026	-0.003	54.987	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.012	-0.004	55.479	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	206	VAL	0	0.053	0.012	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.911	0.954	52.142	0.050	0.050	0.000	0.000	0.000	0.000
201	A	208	PRO	0	-0.005	-0.003	47.436	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.040	0.027	44.782	0.002	0.002	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.787	0.862	40.727	0.086	0.086	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.889	-0.962	41.769	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.960	-0.965	40.609	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	213	PRO	0	0.001	0.001	37.163	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	214	HIS	0	0.081	0.039	35.290	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	215	PRO	0	0.025	0.025	30.759	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.032	-0.030	30.506	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	217	PHE	0	-0.005	-0.015	30.493	0.002	0.002	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.059	-0.040	35.501	0.007	0.007	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.017	0.006	35.890	0.006	0.006	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.073	-0.022	35.828	0.003	0.003	0.000	0.000	0.000	0.000
214	A	221	ASN	0	0.028	0.005	31.134	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.006	0.019	31.655	0.009	0.009	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.887	-0.977	33.079	-0.122	-0.122	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.026	0.015	35.297	0.004	0.004	0.000	0.000	0.000	0.000
218	A	225	ILE	0	0.001	0.002	36.048	0.005	0.005	0.000	0.000	0.000	0.000
219	A	226	PRO	0	0.075	0.010	39.885	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.947	0.981	34.008	0.105	0.105	0.000	0.000	0.000	0.000
221	A	228	ASN	0	-0.009	0.002	35.277	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.012	0.007	39.153	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.032	0.029	42.661	0.004	0.004	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.033	0.002	44.161	0.003	0.003	0.000	0.000	0.000	0.000
225	A	232	THR	0	0.002	-0.025	44.579	0.003	0.003	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.041	-0.015	45.367	0.002	0.002	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.013	0.002	48.603	0.003	0.003	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.027	-0.014	49.635	0.002	0.002	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.013	-0.013	50.182	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	GLY	0	0.039	0.044	53.019	0.002	0.002	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.042	-0.032	54.748	0.002	0.002	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.865	-0.916	55.378	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	240	THR	0	-0.005	-0.003	57.858	0.001	0.001	0.000	0.000	0.000	0.000
234	A	241	PRO	0	-0.012	0.006	58.401	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	242	PRO	0	-0.010	-0.006	58.142	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	SER	0	0.050	0.015	55.969	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	244	PHE	0	-0.023	-0.011	49.522	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	ALA	0	0.015	0.006	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	246	VAL	0	-0.014	0.008	45.192	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	ALA	0	0.007	-0.009	41.710	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	248	THR	0	-0.002	0.002	39.373	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.764	-0.912	33.891	-0.128	-0.128	0.000	0.000	0.000	0.000
243	A	250	GLY	0	-0.021	0.004	32.864	0.001	0.001	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.816	-0.863	31.389	-0.150	-0.150	0.000	0.000	0.000	0.000
245	A	252	ALA	0	-0.002	-0.002	33.695	0.004	0.004	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.858	-0.936	32.499	-0.129	-0.129	0.000	0.000	0.000	0.000
247	A	254	ARG	1	0.831	0.928	30.919	0.135	0.135	0.000	0.000	0.000	0.000
248	A	255	VAL	0	-0.038	-0.008	37.377	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	GLY	0	-0.015	0.003	40.697	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.011	-0.004	42.491	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	VAL	0	-0.036	-0.009	45.985	0.000	0.000	0.000	0.000	0.000	0.000
252	A	259	LEU	0	0.008	-0.010	48.484	0.001	0.001	0.000	0.000	0.000	0.000
253	A	260	PRO	0	0.010	-0.002	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.011	0.020	55.240	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	GLY	0	-0.054	-0.018	51.086	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.015	-0.004	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	264	PHE	0	-0.016	-0.016	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	265	PHE	0	0.032	0.019	47.038	0.002	0.002	0.000	0.000	0.000	0.000
259	A	266	ASN	0	0.012	-0.009	43.181	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	267	PRO	0	0.068	0.005	39.741	0.002	0.002	0.000	0.000	0.000	0.000
261	A	268	HIS	0	0.025	0.040	40.711	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	GLN	0	0.017	0.031	44.438	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	VAL	0	-0.001	0.009	44.474	0.002	0.002	0.000	0.000	0.000	0.000
264	A	271	LEU	0	0.003	0.004	41.819	0.001	0.001	0.000	0.000	0.000	0.000
265	A	272	THR	0	-0.003	-0.021	45.228	0.002	0.002	0.000	0.000	0.000	0.000
266	A	273	THR	0	0.022	0.006	48.343	0.003	0.003	0.000	0.000	0.000	0.000
267	A	274	LEU	0	-0.008	-0.011	45.836	0.002	0.002	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.041	-0.009	47.482	0.001	0.001	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.023	0.012	49.180	0.002	0.002	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.041	-0.059	52.013	0.002	0.002	0.000	0.000	0.000	0.000
271	A	278	ARG	1	0.817	0.861	46.766	0.063	0.063	0.000	0.000	0.000	0.000
272	A	279	PHE	0	0.007	0.014	52.108	0.001	0.001	0.000	0.000	0.000	0.000
273	A	280	ARG	1	0.914	0.943	53.599	0.041	0.041	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.852	0.945	53.429	0.052	0.052	0.000	0.000	0.000	0.000
275	A	282	GLY	0	-0.015	-0.003	56.130	0.001	0.001	0.000	0.000	0.000	0.000
276	A	283	HIS	0	-0.070	-0.025	49.816	0.001	0.001	0.000	0.000	0.000	0.000
277	A	284	ARG	1	0.952	0.963	52.127	0.042	0.042	0.000	0.000	0.000	0.000
278	A	285	GLY	0	0.060	0.056	48.718	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.757	0.857	40.946	0.062	0.062	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.010	0.003	44.850	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	288	VAL	0	-0.023	-0.017	38.509	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.839	0.916	39.582	0.056	0.056	0.000	0.000	0.000	0.000
283	A	290	ASN	0	0.015	0.012	34.393	0.006	0.006	0.000	0.000	0.000	0.000
284	A	291	PHE	0	0.041	-0.009	35.336	0.003	0.003	0.000	0.000	0.000	0.000
285	A	292	ALA	0	-0.014	0.002	36.128	0.004	0.004	0.000	0.000	0.000	0.000
286	A	293	VAL	0	-0.024	-0.007	37.905	0.001	0.001	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.031	-0.056	40.707	0.003	0.003	0.000	0.000	0.000	0.000
288	A	295	TRP	0	-0.020	0.002	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	296	LEU	0	-0.014	-0.010	46.385	0.002	0.002	0.000	0.000	0.000	0.000
290	A	297	LEU	0	-0.018	-0.006	44.027	0.001	0.001	0.000	0.000	0.000	0.000
291	A	298	ASP	-1	-0.827	-0.908	45.397	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.915	0.971	48.102	0.037	0.037	0.000	0.000	0.000	0.000
293	A	300	LEU	0	0.013	-0.006	50.765	0.002	0.002	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.016	0.008	50.535	0.001	0.001	0.000	0.000	0.000	0.000
295	A	302	GLU	-1	-0.942	-0.977	51.522	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.836	0.912	53.665	0.035	0.035	0.000	0.000	0.000	0.000
297	A	304	LEU	0	-0.046	-0.029	54.893	0.001	0.001	0.000	0.000	0.000	0.000
298	A	305	GLY	0	-0.021	0.009	55.049	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	PHE	0	-0.066	-0.028	48.441	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.031	0.024	48.529	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	VAL	0	0.025	0.001	44.169	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.034	-0.006	39.675	0.001	0.001	0.000	0.000	0.000	0.000
303	A	310	THR	0	0.040	0.015	38.484	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	311	THR	0	-0.002	0.000	34.679	0.002	0.002	0.000	0.000	0.000	0.000
305	A	312	PRO	0	0.019	0.007	31.250	0.000	0.000	0.000	0.000	0.000	0.000
306	A	313	VAL	0	-0.011	-0.012	30.032	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	314	GLY	0	0.007	0.001	29.249	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	315	PHE	0	0.007	-0.001	29.930	0.005	0.005	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.921	0.985	26.065	0.133	0.133	0.000	0.000	0.000	0.000
310	A	317	TRP	0	0.037	0.003	29.384	0.005	0.005	0.000	0.000	0.000	0.000
311	A	318	ILE	0	0.001	0.009	32.868	0.006	0.006	0.000	0.000	0.000	0.000
312	A	319	LYS	1	0.789	0.906	30.728	0.129	0.129	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.946	-0.969	32.941	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.779	-0.897	34.933	-0.063	-0.063	0.000	0.000	0.000	0.000
315	A	322	PHE	0	-0.030	-0.025	37.939	0.004	0.004	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.040	-0.013	34.696	0.003	0.003	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.872	0.956	38.976	0.063	0.063	0.000	0.000	0.000	0.000
318	A	325	GLY	0	-0.025	-0.019	41.325	0.003	0.003	0.000	0.000	0.000	0.000
319	A	326	ASP	-1	-0.930	-0.957	44.041	-0.048	-0.048	0.000	0.000	0.000	0.000
320	A	327	CYS	0	-0.041	-0.001	42.301	0.001	0.001	0.000	0.000	0.000	0.000
321	A	328	PHE	0	-0.005	0.003	44.959	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.016	-0.011	43.766	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	330	GLY	0	0.050	0.023	40.063	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	GLY	0	-0.005	-0.001	39.175	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.846	-0.924	32.994	-0.116	-0.116	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.831	-0.899	34.578	-0.098	-0.098	0.000	0.000	0.000	0.000
327	A	334	SER	0	-0.055	-0.054	34.240	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.026	0.010	36.416	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	336	GLY	0	-0.028	-0.001	36.251	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	VAL	0	0.000	-0.007	37.274	0.003	0.003	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.004	0.007	39.094	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	339	TYR	0	0.003	-0.046	39.888	0.006	0.006	0.000	0.000	0.000	0.000
333	A	340	PRO	0	0.049	0.029	41.554	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.842	-0.900	42.616	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	342	HIS	0	-0.081	-0.041	41.246	0.003	0.003	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.028	-0.028	37.460	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	344	PRO	0	-0.021	0.027	35.501	0.002	0.002	0.000	0.000	0.000	0.000
338	A	345	GLU	-1	-0.750	-0.909	32.444	-0.145	-0.145	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.801	0.920	29.639	0.138	0.138	0.000	0.000	0.000	0.000
340	A	347	ASP	-1	-0.684	-0.840	36.317	-0.098	-0.098	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.058	0.024	38.606	0.006	0.006	0.000	0.000	0.000	0.000
342	A	349	ILE	0	0.012	0.003	40.309	0.005	0.005	0.000	0.000	0.000	0.000
343	A	350	LEU	0	0.008	-0.004	42.482	0.004	0.004	0.000	0.000	0.000	0.000
344	A	351	THR	0	0.015	0.013	41.825	0.005	0.005	0.000	0.000	0.000	0.000
345	A	352	SER	0	-0.035	-0.018	43.854	0.004	0.004	0.000	0.000	0.000	0.000
346	A	353	LEU	0	-0.008	-0.005	46.242	0.003	0.003	0.000	0.000	0.000	0.000
347	A	354	LEU	0	0.017	0.014	46.250	0.003	0.003	0.000	0.000	0.000	0.000
348	A	355	LEU	0	-0.020	0.005	46.357	0.003	0.003	0.000	0.000	0.000	0.000
349	A	356	LEU	0	0.016	0.026	50.116	0.003	0.003	0.000	0.000	0.000	0.000
350	A	357	GLU	-1	-0.753	-0.855	52.171	-0.051	-0.051	0.000	0.000	0.000	0.000
351	A	358	SER	0	-0.041	-0.028	52.728	0.003	0.003	0.000	0.000	0.000	0.000
352	A	359	VAL	0	-0.017	0.006	53.990	0.002	0.002	0.000	0.000	0.000	0.000
353	A	360	ALA	0	-0.026	-0.004	56.439	0.002	0.002	0.000	0.000	0.000	0.000
354	A	361	ALA	0	-0.023	-0.013	57.691	0.002	0.002	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.093	-0.065	57.307	0.002	0.002	0.000	0.000	0.000	0.000
356	A	363	GLY	0	0.019	0.026	60.084	0.002	0.002	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.888	0.952	59.115	0.039	0.039	0.000	0.000	0.000	0.000
358	A	365	ASP	-1	-0.773	-0.883	56.840	-0.046	-0.046	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.036	-0.009	50.314	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	ALA	0	-0.009	0.007	54.065	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.910	-0.977	55.262	-0.038	-0.038	0.000	0.000	0.000	0.000
362	A	369	GLN	0	-0.106	-0.056	54.611	0.001	0.001	0.000	0.000	0.000	0.000
363	A	370	PHE	0	0.038	0.009	50.036	0.000	0.000	0.000	0.000	0.000	0.000
364	A	371	LYS	1	0.983	1.004	54.043	0.042	0.042	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.933	-0.966	57.208	-0.035	-0.035	0.000	0.000	0.000	0.000
366	A	373	VAL	0	-0.025	-0.008	51.499	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.849	-0.938	53.841	-0.042	-0.042	0.000	0.000	0.000	0.000
368	A	375	ALA	0	-0.020	0.005	55.752	0.001	0.001	0.000	0.000	0.000	0.000
369	A	376	LEU	0	-0.039	-0.024	56.765	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.055	-0.030	52.520	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	GLY	0	-0.043	-0.023	55.676	0.001	0.001	0.000	0.000	0.000	0.000
372	A	379	LEU	0	-0.055	-0.018	51.435	0.001	0.001	0.000	0.000	0.000	0.000
373	A	380	THR	0	0.000	0.010	53.338	0.000	0.000	0.000	0.000	0.000	0.000
374	A	381	HIS	0	-0.055	-0.042	45.288	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.003	0.017	48.402	0.000	0.000	0.000	0.000	0.000	0.000
376	A	383	TYR	0	-0.010	-0.032	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	384	ASP	-1	-0.876	-0.921	40.869	-0.068	-0.068	0.000	0.000	0.000	0.000
378	A	385	ARG	1	0.854	0.926	33.720	0.097	0.097	0.000	0.000	0.000	0.000
379	A	386	LEU	0	0.002	0.011	35.770	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	387	ASP	-1	-0.929	-0.959	30.762	-0.104	-0.104	0.000	0.000	0.000	0.000
381	A	403	ARG	1	0.908	0.950	37.969	0.028	0.028	0.000	0.000	0.000	0.000
382	A	404	PRO	0	0.012	0.012	44.243	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	405	LEU	0	0.021	0.017	42.268	0.000	0.000	0.000	0.000	0.000	0.000
384	A	406	ALA	0	0.054	0.026	46.904	0.000	0.000	0.000	0.000	0.000	0.000
385	A	407	GLY	0	-0.024	-0.008	49.755	0.002	0.002	0.000	0.000	0.000	0.000
386	A	408	LEU	0	-0.018	-0.003	48.764	0.001	0.001	0.000	0.000	0.000	0.000
387	A	409	THR	0	0.007	-0.003	50.565	0.000	0.000	0.000	0.000	0.000	0.000
388	A	410	PRO	0	-0.042	-0.025	47.283	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	411	LYS	1	0.893	0.933	48.172	0.031	0.031	0.000	0.000	0.000	0.000
390	A	412	GLY	0	0.017	0.014	46.402	0.000	0.000	0.000	0.000	0.000	0.000
391	A	413	VAL	0	-0.043	-0.032	39.887	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	414	ASP	-1	-0.848	-0.923	39.177	-0.047	-0.047	0.000	0.000	0.000	0.000
393	A	415	THR	0	-0.007	-0.022	35.059	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	416	LEU	0	-0.039	0.007	34.514	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	417	ASP	-1	-0.813	-0.920	30.373	-0.097	-0.097	0.000	0.000	0.000	0.000
396	A	418	GLY	0	-0.010	0.004	31.819	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	419	VAL	0	-0.008	-0.018	32.647	0.005	0.005	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.859	0.940	35.979	0.056	0.056	0.000	0.000	0.000	0.000
399	A	421	TRP	0	0.015	0.004	39.276	0.003	0.003	0.000	0.000	0.000	0.000
400	A	422	LEU	0	0.020	-0.006	42.453	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	423	TYR	0	0.006	0.013	44.550	0.002	0.002	0.000	0.000	0.000	0.000
402	A	424	GLU	-1	-0.839	-0.917	48.798	-0.031	-0.031	0.000	0.000	0.000	0.000
403	A	425	GLU	-1	-0.949	-0.977	51.599	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	426	ALA	0	-0.005	-0.029	47.650	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	427	TRP	0	-0.061	-0.017	39.574	0.001	0.001	0.000	0.000	0.000	0.000
406	A	428	VAL	0	0.030	0.017	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.092	-0.025	35.323	0.002	0.002	0.000	0.000	0.000	0.000
408	A	430	PHE	0	0.022	0.018	34.261	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	431	ARG	1	0.849	0.912	28.736	0.099	0.099	0.000	0.000	0.000	0.000
410	A	432	ALA	0	0.029	0.020	27.157	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	433	SER	0	-0.026	0.003	25.678	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	434	GLY	0	0.043	0.008	22.506	0.001	0.001	0.000	0.000	0.000	0.000
413	A	435	THR	0	-0.047	-0.035	17.444	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	436	GLU	-1	-0.933	-0.952	19.291	-0.203	-0.203	0.000	0.000	0.000	0.000
415	A	437	PRO	0	-0.021	-0.005	22.094	0.009	0.009	0.000	0.000	0.000	0.000
416	A	438	VAL	0	-0.007	-0.006	24.709	0.011	0.011	0.000	0.000	0.000	0.000
417	A	439	VAL	0	-0.010	-0.004	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	440	ARG	1	0.901	0.947	29.248	0.115	0.115	0.000	0.000	0.000	0.000
419	A	441	ILE	0	0.022	0.003	32.332	0.003	0.003	0.000	0.000	0.000	0.000
420	A	442	TYR	0	-0.020	-0.020	32.505	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	443	VAL	0	0.025	0.013	38.276	0.003	0.003	0.000	0.000	0.000	0.000
422	A	444	GLU	-1	-0.702	-0.807	42.008	-0.055	-0.055	0.000	0.000	0.000	0.000
423	A	445	ALA	0	-0.014	-0.021	45.059	0.002	0.002	0.000	0.000	0.000	0.000
424	A	446	GLN	0	0.096	0.048	48.563	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	447	SER	0	0.031	0.026	51.223	0.000	0.000	0.000	0.000	0.000	0.000
426	A	448	PRO	0	0.060	0.006	48.730	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	449	GLU	-1	-0.882	-0.946	48.634	-0.041	-0.041	0.000	0.000	0.000	0.000
428	A	450	LEU	0	-0.007	0.005	49.262	0.000	0.000	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.011	0.009	44.296	0.000	0.000	0.000	0.000	0.000	0.000
430	A	452	ARG	1	0.870	0.930	44.360	0.047	0.047	0.000	0.000	0.000	0.000
431	A	453	ALA	0	0.024	0.005	45.372	0.000	0.000	0.000	0.000	0.000	0.000
432	A	454	LEU	0	0.010	-0.004	44.532	0.001	0.001	0.000	0.000	0.000	0.000
433	A	455	LEU	0	0.001	-0.002	39.479	0.000	0.000	0.000	0.000	0.000	0.000
434	A	456	GLU	-1	-0.894	-0.940	41.246	-0.048	-0.048	0.000	0.000	0.000	0.000
435	A	457	GLU	-1	-0.905	-0.964	42.942	-0.031	-0.031	0.000	0.000	0.000	0.000
436	A	458	ALA	0	-0.036	-0.029	40.019	0.001	0.001	0.000	0.000	0.000	0.000
437	A	459	ARG	1	0.986	1.002	36.490	0.058	0.058	0.000	0.000	0.000	0.000
438	A	460	LYS	1	0.912	0.962	37.850	0.031	0.031	0.000	0.000	0.000	0.000
439	A	461	LEU	0	-0.068	-0.043	38.557	0.004	0.004	0.000	0.000	0.000	0.000
440	A	462	VAL	0	-0.090	-0.049	33.510	0.001	0.001	0.000	0.000	0.000	0.000
441	A	463	GLU	-1	-0.969	-0.957	33.716	-0.047	-0.047	0.000	0.000	0.000	0.000
442	A	464	GLY	0	-0.032	-0.009	33.323	-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:8:MET)