FMO DATABASE

FMODB ID: VKQ51

Calculation Name: 1RZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RZV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A3F3

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	477
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8650667.106065
FMO2-HF: Nuclear repulsion	8470829.331974
FMO2-HF: Total energy	-179837.774091
FMO2-MP2: Total energy	-180364.753999

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-18.489	-7.395	12.358	-7.659	-15.793	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.004

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	3	VAL	0	0.052	0.038	2.541	-0.749	1.285	0.284	-0.778	-1.541	0.000
4	A	4	LEU	0	-0.002	0.012	5.111	0.177	0.212	-0.001	-0.005	-0.029	0.000
5	A	5	SER	0	-0.002	0.005	8.852	0.198	0.198	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.023	0.001	10.632	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.030	-0.004	14.248	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.019	0.002	17.226	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.756	-0.818	19.776	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.026	0.027	15.524	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.011	0.048	19.486	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.018	-0.029	19.422	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.030	-0.001	20.272	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.016	-0.010	22.802	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.846	0.904	23.141	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.112	-0.076	25.105	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.010	-0.003	25.261	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.009	0.000	23.356	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.023	0.029	18.566	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.040	0.012	18.873	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.852	-0.920	19.205	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.008	0.002	15.062	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.017	-0.017	14.509	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.012	0.005	14.417	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.038	-0.016	15.877	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	0.000	10.121	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.009	0.000	9.566	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.042	0.020	9.854	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.031	-0.017	11.689	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.022	6.138	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.882	-0.922	6.914	-1.012	-1.012	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.093	-0.026	8.084	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.084	-0.061	5.565	0.094	0.094	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.043	-0.006	4.107	-1.063	-0.822	0.000	-0.070	-0.171	0.000
35	A	35	VAL	0	-0.031	-0.013	2.027	-7.933	-6.001	5.548	-2.334	-5.146	-0.022
36	A	36	ARG	1	0.852	0.914	3.558	2.212	2.754	0.007	-0.048	-0.501	0.000
37	A	37	THR	0	-0.005	-0.016	5.160	-0.599	-0.643	-0.001	-0.014	0.059	0.000
38	A	38	ARG	1	0.844	0.930	7.488	0.521	0.521	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.018	-0.020	10.547	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.037	-0.005	12.865	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.008	-0.009	15.486	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.019	-0.016	18.734	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.042	0.014	22.366	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.106	-0.057	23.183	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.052	0.021	27.078	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.019	-0.017	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.002	0.007	22.487	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.888	0.928	25.261	0.033	0.033	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.069	-0.024	26.934	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.018	0.003	25.622	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.001	0.009	22.507	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.033	-0.034	24.243	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.906	-0.936	24.184	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.067	-0.078	22.910	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.004	0.003	21.313	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.824	0.917	21.506	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.028	-0.008	17.766	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.017	-0.024	19.750	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.929	-0.963	21.847	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.017	-0.002	19.255	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.007	-0.021	25.263	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.830	-0.911	27.524	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.019	0.010	22.942	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.047	-0.007	26.703	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.034	-0.038	29.232	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.921	-0.932	29.581	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.951	0.968	29.001	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.016	-0.015	25.134	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.853	-0.906	25.197	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.056	-0.033	17.130	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.007	-0.011	21.454	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.888	-0.937	16.987	-0.119	-0.119	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.033	0.052	18.054	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.045	0.025	14.600	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.020	0.017	18.325	0.019	0.019	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.884	-0.955	18.898	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.907	0.941	15.689	0.181	0.181	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.040	-0.004	14.265	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.710	-0.791	11.517	-0.335	-0.335	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.040	-0.044	13.073	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.028	0.000	13.416	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.002	0.010	16.761	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.007	0.011	20.202	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.812	-0.920	21.840	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.066	0.024	25.408	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.003	0.015	27.497	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.039	0.020	30.876	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.009	-0.044	26.987	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.058	-0.050	24.038	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.903	-0.925	28.836	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.753	0.856	31.797	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.041	-0.068	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.032	0.019	33.469	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.001	-0.010	31.411	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.057	0.049	26.430	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.006	-0.046	24.233	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.020	29.972	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.053	0.028	33.599	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.014	0.021	36.340	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.041	-0.024	38.886	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.019	0.013	37.606	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.930	0.968	37.470	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.860	-0.929	32.484	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.053	-0.009	31.592	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.041	-0.034	33.605	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.802	-0.908	32.634	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.033	0.018	29.341	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.037	0.037	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.954	0.978	27.536	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.783	0.884	27.390	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.020	-0.015	23.091	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.029	0.038	22.620	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.012	0.009	22.991	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.000	0.002	18.790	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.026	0.005	18.549	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.022	-0.001	18.561	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.018	-0.011	19.733	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.022	0.003	14.667	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.042	0.015	14.868	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.854	0.922	16.115	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.005	0.000	12.604	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.002	-0.011	11.841	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.044	-0.031	12.602	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.048	-0.025	13.720	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.057	-0.019	14.640	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.001	0.008	14.098	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.018	0.009	14.708	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.017	-0.009	13.777	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.063	-0.065	7.218	0.098	0.098	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.972	0.994	9.163	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.049	-0.019	6.921	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.808	-0.895	2.606	-5.808	-2.524	1.737	-2.460	-2.561	-0.029
133	A	133	MET	0	-0.041	-0.022	4.570	0.769	1.047	-0.001	-0.026	-0.252	0.000
134	A	134	VAL	0	-0.011	-0.006	7.016	-0.348	-0.348	0.000	0.000	0.000	0.000
135	A	135	HIS	0	0.007	0.022	8.260	0.253	0.253	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.018	-0.007	10.086	-0.104	-0.104	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.077	0.050	11.898	0.053	0.053	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.690	-0.852	16.258	0.031	0.031	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.002	0.002	19.643	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.046	-0.015	21.452	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.073	0.026	16.778	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.008	0.018	17.716	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.008	0.011	19.343	0.014	0.014	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.031	-0.018	14.652	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.018	0.004	15.297	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.002	0.021	17.063	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.035	-0.058	19.826	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.058	-0.012	13.667	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.842	0.940	17.936	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.096	-0.080	19.883	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.045	0.000	19.735	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.953	-0.975	21.630	0.048	0.048	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.095	-0.048	16.383	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.000	0.008	16.533	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.823	-0.904	14.688	0.161	0.161	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.009	0.015	8.844	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.003	-0.010	8.176	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.033	0.005	9.930	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.012	0.016	9.658	0.060	0.060	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.027	-0.010	11.819	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.012	-0.008	13.959	0.032	0.032	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.013	-0.016	15.996	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.058	-0.051	16.257	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.119	-0.086	21.171	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.036	0.020	24.600	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.013	0.012	25.760	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.068	-0.029	26.187	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.039	-0.006	25.755	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.002	0.004	26.902	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.009	0.002	27.884	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.027	-0.024	28.087	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.089	0.055	33.126	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.076	0.018	34.882	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.081	-0.035	36.022	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.015	0.008	30.647	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.056	0.034	29.745	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.046	-0.017	32.146	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.889	0.932	32.930	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.012	0.009	27.503	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.005	0.018	27.461	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.025	0.016	24.603	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.025	0.020	26.967	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.045	0.006	30.077	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.007	0.006	27.398	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.048	0.035	27.130	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.101	-0.051	28.682	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.056	0.034	30.774	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.011	-0.011	30.553	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.885	-0.942	26.846	0.082	0.082	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.016	0.015	25.870	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.004	-0.026	25.337	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.935	-0.941	27.732	0.045	0.045	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.012	-0.015	30.271	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.013	0.013	32.282	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.065	-0.026	35.866	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.848	-0.917	34.166	0.026	0.026	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.040	-0.028	29.137	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.008	0.013	27.831	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.000	-0.026	23.854	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.004	0.005	21.396	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.848	0.945	22.814	-0.059	-0.059	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.036	0.000	24.132	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.021	0.008	20.030	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.031	-0.026	19.360	0.024	0.024	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.027	-0.009	21.027	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.064	-0.036	19.646	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.002	0.021	15.137	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.003	0.014	12.484	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.007	0.008	12.088	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.012	0.005	14.221	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.039	0.024	14.072	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.026	0.023	16.196	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.003	-0.010	17.491	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.003	-0.009	19.041	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.022	-0.013	18.638	0.011	0.011	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.047	-0.016	20.777	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.031	-0.007	22.558	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.015	-0.023	20.226	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.946	-0.966	22.237	0.073	0.073	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.782	-0.898	25.312	0.043	0.043	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.050	-0.002	22.041	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.019	-0.001	24.220	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.065	-0.043	27.580	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.043	0.006	31.088	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.974	-0.982	33.544	0.036	0.036	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.055	-0.038	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.034	0.024	28.317	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.077	-0.034	29.146	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.053	0.034	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.052	-0.034	25.734	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.793	-0.898	27.283	0.064	0.064	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.023	-0.003	28.050	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.010	24.702	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.025	0.018	22.355	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.029	0.013	23.744	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.127	-0.063	25.656	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.819	0.878	18.053	-0.199	-0.199	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.051	0.028	20.589	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.030	-0.009	20.371	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.047	-0.015	15.922	0.021	0.021	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.034	0.000	16.094	0.044	0.044	0.000	0.000	0.000	0.000
242	A	242	HIS	0	0.005	-0.010	13.771	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.031	0.007	16.348	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.063	-0.026	11.749	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.005	-0.003	16.050	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.003	-0.004	16.849	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.048	0.027	17.529	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.082	-0.047	18.540	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.804	-0.918	20.175	-0.123	-0.123	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.010	-0.027	21.036	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.886	-0.925	21.248	-0.136	-0.136	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.055	-0.018	24.230	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.037	-0.015	25.664	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.073	0.035	26.520	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.008	0.015	28.413	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.033	-0.026	30.481	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.004	-0.007	29.388	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.790	-0.848	31.766	-0.048	-0.048	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.072	0.045	31.635	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.074	-0.038	32.973	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.045	-0.007	34.977	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	HIS	1	0.825	0.891	37.956	0.029	0.029	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.839	-0.908	40.036	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.008	-0.006	34.530	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.094	-0.075	34.420	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.086	0.038	32.011	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.061	0.021	31.501	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.072	-0.043	33.446	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.039	-0.041	35.655	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.033	0.024	35.576	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.941	0.990	38.781	0.028	0.028	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.097	0.027	39.942	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.842	0.940	36.224	0.030	0.030	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.005	0.004	40.266	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.003	0.005	43.227	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.037	0.019	38.884	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.798	0.891	42.098	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.916	0.979	43.932	0.021	0.021	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.008	-0.006	43.634	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.009	-0.007	41.356	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.010	0.006	44.476	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.887	-0.950	47.905	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.058	-0.016	44.744	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.065	-0.056	42.623	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.893	0.960	48.127	0.015	0.015	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.079	-0.022	47.898	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.833	-0.925	51.992	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.900	-0.957	49.937	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.771	-0.853	50.587	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.018	-0.012	49.136	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.080	-0.050	48.864	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.014	0.012	45.232	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.006	0.011	43.466	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.000	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	CYS	0	-0.015	-0.016	38.338	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.030	0.011	38.263	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.030	0.014	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.018	-0.038	34.496	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.915	0.978	33.472	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.020	0.002	36.181	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.034	0.001	36.674	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.102	0.052	37.433	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.068	0.030	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.818	0.904	30.243	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.026	0.020	35.743	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.019	-0.022	38.144	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.736	-0.847	41.015	0.007	0.007	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.053	-0.026	40.293	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.015	-0.013	41.192	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.004	-0.001	43.267	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.934	-0.954	46.454	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.042	-0.030	45.170	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.010	0.009	47.225	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.783	-0.884	48.761	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.861	-0.923	47.764	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.031	0.020	44.393	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.013	-0.010	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.087	-0.040	51.798	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.037	-0.018	47.788	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.005	0.000	51.535	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.045	-0.021	48.158	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.814	0.896	47.667	0.015	0.015	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.024	-0.016	43.143	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.003	0.020	42.212	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.007	-0.007	41.289	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.006	0.002	37.842	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.009	-0.003	38.374	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.038	0.015	38.514	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.111	-0.048	38.513	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.841	-0.908	40.107	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.076	0.029	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.007	0.014	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.021	-0.001	42.093	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.849	-0.937	43.072	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.001	-0.005	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.011	0.001	48.211	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.000	0.001	43.386	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.004	-0.001	48.014	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.021	0.016	50.373	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.006	0.028	49.968	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.002	-0.016	50.062	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.107	-0.071	51.993	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.855	0.920	53.812	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	HIS	1	0.815	0.896	53.319	0.006	0.006	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.085	0.042	54.092	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.059	0.035	54.395	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.789	0.903	51.948	0.010	0.010	0.000	0.000	0.000	0.000
348	A	348	VAL	0	0.004	-0.010	48.121	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.023	0.026	47.973	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.028	-0.019	45.400	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.028	-0.006	43.477	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.021	0.003	42.981	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.005	-0.007	41.427	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.006	-0.005	35.784	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ASN	0	0.035	0.000	37.226	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.791	-0.883	30.791	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.037	0.005	34.970	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.005	0.022	36.815	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	SER	0	0.008	-0.006	33.318	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	HIS	1	0.812	0.882	30.231	0.046	0.046	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.008	0.006	34.692	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.044	-0.031	37.634	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	GLN	0	0.021	0.012	32.230	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.006	0.003	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.031	-0.022	36.729	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	CYS	0	-0.062	-0.004	38.971	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.800	-0.883	38.885	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.007	-0.015	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.006	0.005	33.569	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.019	-0.004	36.182	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.016	-0.011	31.675	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.034	-0.028	34.526	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.004	-0.003	32.175	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.812	0.887	34.253	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	375	PHE	0	0.058	0.026	28.005	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.855	-0.947	27.102	0.011	0.011	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.056	0.051	23.733	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	CYS	0	0.013	0.028	21.842	0.009	0.009	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.016	0.034	23.838	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.033	0.012	23.237	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.003	-0.010	26.413	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	382	GLN	0	0.049	0.000	25.803	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.002	0.007	22.368	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	TYR	0	0.023	0.006	25.539	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.046	0.026	28.467	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.022	0.001	26.171	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.823	0.901	24.854	0.080	0.080	0.000	0.000	0.000	0.000
388	A	388	TYR	0	-0.024	-0.036	28.240	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.014	0.012	31.714	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.065	0.000	33.244	0.003	0.003	0.000	0.000	0.000	0.000
391	A	391	ILE	0	0.011	-0.009	33.531	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.014	0.019	30.750	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	VAL	0	-0.026	-0.013	33.757	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.008	-0.023	30.850	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.031	0.034	34.200	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.914	0.939	31.405	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.034	-0.010	30.536	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.084	0.021	26.369	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.033	0.014	24.188	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.077	-0.002	24.995	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.034	-0.035	27.437	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.759	-0.829	22.581	0.052	0.052	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.056	-0.058	22.808	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.042	-0.009	25.076	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.012	0.017	26.192	0.004	0.004	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.788	-0.889	29.645	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.036	0.018	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ASN	0	-0.013	-0.003	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	HIS	0	0.040	-0.006	37.361	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.007	-0.004	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.038	0.034	32.910	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.026	-0.017	34.305	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.044	-0.016	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.047	-0.019	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.901	0.951	33.584	0.020	0.020	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.032	0.011	29.656	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.005	0.006	30.336	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	THR	0	0.009	-0.002	28.415	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.051	0.001	31.686	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.081	-0.028	33.681	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	GLN	0	-0.012	0.005	29.050	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.065	-0.034	34.584	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	SER	0	0.035	0.007	35.288	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.024	-0.013	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	VAL	0	0.042	0.022	35.592	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	426	THR	0	0.028	0.019	38.842	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.065	0.030	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.901	-0.949	45.068	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	GLY	0	-0.015	-0.004	41.865	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	LEU	0	0.014	0.013	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.990	0.986	42.166	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	432	GLN	0	-0.025	-0.019	43.558	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.020	0.013	39.316	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.040	0.026	41.371	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.881	0.937	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	ARG	1	0.765	0.866	37.233	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	THR	0	0.008	-0.003	40.085	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.017	0.013	41.988	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	ARG	1	0.897	0.950	45.093	0.003	0.003	0.000	0.000	0.000	0.000
440	A	440	TYR	0	0.021	0.015	39.707	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	TYR	0	-0.004	-0.003	42.753	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	HIS	0	-0.057	-0.029	43.940	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.892	-0.929	44.026	-0.015	-0.015	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.019	-0.003	43.472	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.926	0.952	42.361	0.018	0.018	0.000	0.000	0.000	0.000
446	A	446	LEU	0	0.015	0.025	38.794	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	447	TRP	0	0.043	0.028	38.627	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.024	-0.024	37.889	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	GLN	0	-0.055	-0.025	35.606	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	450	MET	0	0.015	0.029	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	GLN	0	-0.017	-0.006	32.910	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	452	LYS	1	0.878	0.932	32.327	0.033	0.033	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.043	0.003	28.686	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.082	0.035	28.412	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.048	0.003	27.659	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.834	0.923	26.234	0.049	0.049	0.000	0.000	0.000	0.000
457	A	457	SER	0	-0.040	-0.024	23.940	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.847	-0.924	17.584	-0.142	-0.142	0.000	0.000	0.000	0.000
459	A	459	VAL	0	0.000	-0.006	19.718	0.008	0.008	0.000	0.000	0.000	0.000
460	A	460	SER	0	0.010	0.004	17.137	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	TRP	0	0.073	0.020	14.633	0.012	0.012	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.888	-0.937	12.615	-0.329	-0.329	0.000	0.000	0.000	0.000
463	A	463	LYS	1	0.893	0.964	12.099	0.107	0.107	0.000	0.000	0.000	0.000
464	A	464	SER	0	-0.022	-0.029	12.661	0.004	0.004	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.018	0.008	9.335	0.103	0.103	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.044	0.042	8.113	0.172	0.172	0.000	0.000	0.000	0.000
467	A	467	LEU	0	-0.039	-0.022	7.773	0.073	0.073	0.000	0.000	0.000	0.000
468	A	468	TYR	0	0.013	-0.003	8.161	0.097	0.097	0.000	0.000	0.000	0.000
469	A	469	ALA	0	0.044	0.026	3.905	0.390	0.695	0.006	-0.059	-0.251	0.000
470	A	470	ALA	0	-0.037	-0.020	3.917	0.052	0.588	0.010	-0.184	-0.361	-0.001
471	A	471	LEU	0	0.004	0.000	6.040	0.147	0.147	0.000	0.000	0.000	0.000
472	A	472	TYR	0	-0.018	-0.062	3.085	-1.653	-1.204	2.258	-0.685	-2.022	0.003
473	A	473	SER	0	0.013	-0.007	2.100	-0.914	0.085	1.170	-0.706	-1.463	-0.004
474	A	474	GLN	0	-0.058	-0.019	4.291	-0.578	-0.487	0.005	-0.023	-0.073	0.000
475	A	475	LEU	0	0.012	0.010	7.000	-0.269	-0.269	0.000	0.000	0.000	0.000
476	A	476	ILE	0	-0.100	-0.025	3.099	-1.190	-0.778	1.336	-0.267	-1.481	0.000
477	A	477	SER	0	-0.074	-0.040	6.932	-0.449	-0.449	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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