FMO DATABASE

FMODB ID: 89J8Y

Calculation Name: 3BG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG2

Chain ID: A

ChEMBL ID:

UniProt ID: A3XHN1

Base Structure: X-ray

Registration Date: 2023-09-20

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	410
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7395512.328493
FMO2-HF: Nuclear repulsion	7233835.228702
FMO2-HF: Total energy	-161677.099791
FMO2-MP2: Total energy	-162155.069034

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-20.193	-24.034	45.351	-13.05	-28.464	-0.067

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.006

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	4	TRP	0	0.076	0.009	3.808	0.366	2.606	-0.019	-1.090	-1.132	0.003
4	A	5	GLU	-1	-0.852	-0.927	6.008	-0.754	-0.754	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.039	-0.013	5.421	0.327	0.327	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.004	0.009	2.520	-1.109	-0.202	2.324	-0.633	-2.597	0.004
7	A	8	LEU	0	-0.039	-0.008	5.724	0.074	0.074	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.001	-0.012	9.061	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.002	-0.010	11.029	0.020	0.020	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.895	0.973	13.705	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.763	0.889	15.252	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.070	0.023	17.569	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.024	-0.019	18.379	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.794	-0.872	18.399	0.146	0.146	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.020	-0.013	19.852	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.000	-0.003	20.340	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.971	0.989	11.840	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.832	0.911	16.494	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.015	0.005	15.891	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.876	0.905	15.087	0.046	0.046	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.016	-0.012	17.063	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.876	-0.932	19.894	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.084	-0.029	18.742	0.018	0.018	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.805	-0.883	21.892	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.875	-0.945	24.033	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.118	-0.054	25.164	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.814	0.887	25.265	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.058	0.047	18.641	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.001	-0.022	18.803	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.057	0.001	13.419	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.810	-0.910	18.106	0.054	0.054	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.077	-0.029	21.627	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.731	-0.855	17.411	0.191	0.191	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.006	0.004	20.817	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.860	-0.935	22.433	0.056	0.056	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.812	0.907	22.322	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.010	0.012	19.588	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.019	0.043	24.208	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.054	-0.035	27.242	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.063	-0.024	26.103	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.011	-0.024	28.195	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.024	0.006	25.656	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.110	0.077	24.752	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.996	0.992	27.157	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.092	-0.054	29.274	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.026	0.001	25.296	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.084	-0.036	29.973	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.954	-0.970	33.180	0.042	0.042	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.831	0.910	28.675	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.041	-0.021	31.961	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.040	0.014	27.849	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.031	-0.023	30.511	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.034	0.029	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.010	0.012	34.277	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.070	0.023	37.749	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.034	-0.036	40.170	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.957	0.976	44.086	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.026	-0.005	42.324	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.886	-0.934	40.521	0.012	0.012	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.053	-0.026	33.702	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.001	0.000	34.919	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.713	0.826	30.263	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.018	0.020	32.553	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.854	0.864	25.579	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.037	0.001	27.441	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.009	-0.007	28.113	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.013	0.003	24.577	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.047	0.024	23.851	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.041	-0.010	23.838	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.830	-0.892	25.533	0.030	0.030	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.082	0.040	20.290	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.068	-0.055	20.849	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.023	-0.007	21.742	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.010	0.004	20.754	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.040	0.010	18.523	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.831	0.914	18.172	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.060	-0.023	19.910	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.080	0.040	16.573	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.019	0.012	15.138	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.901	0.955	15.834	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.050	-0.014	18.133	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.033	0.020	11.878	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.038	0.009	13.711	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.807	0.910	14.746	0.139	0.139	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.971	0.981	15.350	0.183	0.183	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.025	0.008	9.329	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.043	-0.015	12.593	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.897	-0.946	14.778	-0.252	-0.252	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.839	0.922	10.105	1.173	1.173	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.088	-0.081	8.105	-0.205	-0.205	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.046	0.033	12.755	0.045	0.045	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.021	-0.003	10.155	0.204	0.204	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.011	-0.006	9.356	0.078	0.078	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.911	-0.955	13.478	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.046	-0.027	16.967	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.034	-0.009	16.106	0.028	0.028	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.056	-0.032	12.213	0.071	0.071	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.031	0.032	16.048	0.043	0.043	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.070	-0.033	12.019	0.023	0.023	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.953	0.969	16.011	0.082	0.082	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.041	0.005	16.562	0.023	0.023	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.011	-0.028	17.240	0.027	0.027	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.711	-0.824	15.242	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.031	0.020	10.093	0.050	0.050	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.024	-0.001	14.672	0.040	0.040	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.023	-0.018	17.778	0.019	0.019	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.007	0.003	11.598	0.017	0.017	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.006	0.007	13.087	0.023	0.023	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.005	0.003	15.318	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.004	0.000	17.498	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.006	-0.004	14.009	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.017	-0.004	15.986	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.053	-0.014	17.906	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.022	-0.024	18.769	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.018	-0.003	13.730	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.717	-0.810	18.685	0.085	0.085	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.068	-0.036	20.880	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.007	-0.007	21.842	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.014	0.002	21.388	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.013	0.021	24.189	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.022	-0.004	27.676	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.007	-0.027	30.329	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.082	0.048	27.125	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.029	0.000	22.262	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.034	-0.010	26.825	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.000	0.007	29.605	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.772	-0.894	22.490	0.093	0.093	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.919	0.956	26.926	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.004	0.021	28.883	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.014	-0.002	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.007	0.005	28.081	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.859	-0.949	28.699	0.053	0.053	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.005	0.001	32.135	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.001	-0.006	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.925	0.981	29.876	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.094	-0.073	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.034	0.042	35.443	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.072	-0.069	37.336	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.031	0.012	34.251	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.979	0.994	34.229	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.780	0.884	35.464	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.022	-0.019	33.177	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.911	0.966	31.027	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.936	-0.982	32.318	0.068	0.068	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.092	-0.041	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.025	0.003	28.615	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.008	0.013	25.450	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.016	-0.014	24.976	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.882	0.945	19.287	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.846	-0.914	22.712	0.117	0.117	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.017	-0.033	24.799	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.049	-0.025	21.675	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.739	-0.856	20.633	0.145	0.145	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.026	-0.006	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.071	-0.012	26.329	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.890	0.939	22.274	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.015	0.017	22.193	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.860	-0.942	18.565	0.111	0.111	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.034	-0.002	20.774	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.011	0.002	15.839	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.041	0.001	16.792	0.016	0.016	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.011	-0.037	17.767	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.008	0.008	19.398	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.004	0.002	13.586	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.846	0.939	17.318	-0.135	-0.135	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.047	-0.033	20.416	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.059	-0.030	17.204	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.048	-0.036	18.097	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.010	0.012	20.253	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.007	0.000	23.512	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.989	0.983	25.469	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.043	0.026	29.189	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.008	-0.001	31.809	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.086	-0.054	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.033	0.029	25.218	0.011	0.011	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.043	0.005	21.451	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.048	0.046	21.336	0.010	0.010	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.046	-0.029	21.380	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.875	0.946	19.768	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.026	0.010	16.868	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.054	-0.041	15.004	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.029	-0.060	10.634	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.021	0.032	9.563	0.080	0.080	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.042	-0.032	10.544	0.066	0.066	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.020	-0.007	12.008	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.004	0.000	7.964	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.056	-0.023	8.269	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.012	-0.012	9.977	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.053	0.021	8.515	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.922	0.981	8.523	-0.142	-0.142	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.018	-0.012	9.716	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.029	0.021	5.791	0.027	0.027	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.933	0.957	8.720	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.659	-0.813	11.666	0.206	0.206	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.002	-0.007	15.360	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.104	-0.052	17.161	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.952	0.968	16.102	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	210	TYR	0	-0.040	-0.021	14.166	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.055	0.009	12.622	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	212	PHE	0	-0.026	-0.027	11.092	0.013	0.013	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.030	0.029	15.653	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	214	GLN	0	-0.034	-0.055	18.290	0.012	0.012	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.046	-0.025	20.179	0.004	0.004	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.767	-0.875	16.950	0.164	0.164	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.784	0.890	15.548	-0.227	-0.227	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.009	0.000	14.947	0.028	0.028	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.015	0.005	14.531	0.022	0.022	0.000	0.000	0.000	0.000
208	A	220	PHE	0	0.062	0.014	7.453	0.043	0.043	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.883	-0.935	10.398	0.391	0.391	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.857	-0.901	10.887	0.397	0.397	0.000	0.000	0.000	0.000
211	A	223	VAL	0	-0.013	-0.028	8.671	0.040	0.040	0.000	0.000	0.000	0.000
212	A	224	ALA	0	-0.007	-0.009	6.504	0.116	0.116	0.000	0.000	0.000	0.000
213	A	225	GLN	0	-0.032	-0.010	6.353	0.254	0.254	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.934	-0.949	8.739	0.399	0.399	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.060	-0.028	5.167	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	228	GLY	0	-0.012	0.009	4.713	0.029	0.161	-0.001	-0.017	-0.113	0.000
217	A	229	LEU	0	-0.064	-0.040	1.773	1.670	-1.832	12.213	-4.336	-4.375	-0.001
218	A	230	LEU	0	0.016	0.009	1.745	2.815	-3.975	10.285	2.629	-6.124	0.006
219	A	231	LYS	1	0.957	0.985	3.612	-1.190	-1.126	0.002	0.113	-0.179	0.000
220	A	232	ARG	1	0.927	0.980	6.196	-0.224	-0.224	0.000	0.000	0.000	0.000
221	A	233	SER	0	-0.059	-0.026	8.833	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	234	THR	0	-0.009	-0.023	12.259	0.050	0.050	0.000	0.000	0.000	0.000
223	A	235	THR	0	-0.019	-0.033	14.730	0.012	0.012	0.000	0.000	0.000	0.000
224	A	236	ASP	-1	-0.906	-0.925	16.468	0.193	0.193	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.845	-0.928	16.255	0.195	0.195	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.041	0.018	11.845	0.020	0.020	0.000	0.000	0.000	0.000
227	A	239	SER	0	-0.021	-0.042	9.936	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	240	TRP	0	-0.017	-0.020	4.883	0.046	0.046	0.000	0.000	0.000	0.000
229	A	241	SER	0	0.034	0.002	2.127	0.082	-0.500	2.585	-0.619	-1.384	-0.001
230	A	242	ARG	1	0.809	0.908	2.775	-2.255	-1.163	0.570	-0.710	-0.953	-0.010
231	A	243	HIS	0	0.034	0.023	2.941	-1.830	0.250	0.290	-1.006	-1.365	-0.010
232	A	244	PRO	0	0.075	0.017	2.825	-2.002	-1.642	2.331	-0.808	-1.883	0.005
233	A	245	LEU	0	0.022	-0.001	5.812	-0.584	-0.593	-0.001	-0.016	0.025	0.000
234	A	246	ALA	0	0.032	0.022	7.785	-0.183	-0.183	0.000	0.000	0.000	0.000
235	A	247	TYR	0	-0.040	-0.014	6.307	-0.129	-0.129	0.000	0.000	0.000	0.000
236	A	248	LEU	0	-0.026	-0.014	10.604	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	249	VAL	0	-0.023	-0.007	12.506	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.881	-0.963	12.884	0.112	0.112	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.031	0.033	14.571	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.014	-0.008	16.735	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.804	-0.910	17.703	0.109	0.109	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.884	-0.938	17.494	0.061	0.061	0.000	0.000	0.000	0.000
243	A	255	ILE	0	-0.042	-0.018	20.334	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	256	CYS	0	-0.039	-0.014	22.385	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	257	TYR	0	-0.019	-0.012	21.778	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	258	THR	0	-0.044	-0.021	23.710	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	259	ILE	0	-0.057	-0.032	26.263	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	260	ILE	0	0.013	0.000	26.728	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	261	ASP	-1	-0.791	-0.889	28.003	0.041	0.041	0.000	0.000	0.000	0.000
250	A	262	PHE	0	-0.010	0.000	30.336	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	263	GLU	-1	-0.816	-0.922	32.116	0.012	0.012	0.000	0.000	0.000	0.000
252	A	264	ASP	-1	-0.775	-0.872	33.107	0.026	0.026	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.003	-0.011	34.387	0.000	0.000	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.043	-0.017	36.188	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	267	ASN	0	0.017	0.014	37.200	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	268	LEU	0	-0.070	-0.033	36.808	0.000	0.000	0.000	0.000	0.000	0.000
257	A	269	GLY	0	-0.051	-0.012	40.330	0.000	0.000	0.000	0.000	0.000	0.000
258	A	270	LEU	0	-0.059	-0.030	37.543	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	271	ILE	0	-0.023	-0.007	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	272	PRO	0	-0.050	-0.035	39.508	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.836	-0.918	41.435	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	293	TYR	0	0.032	0.002	40.311	0.000	0.000	0.000	0.000	0.000	0.000
263	A	294	ASN	0	0.028	-0.005	42.879	0.002	0.002	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.041	-0.009	46.094	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	LEU	0	-0.026	-0.004	41.322	0.001	0.001	0.000	0.000	0.000	0.000
266	A	297	GLN	0	-0.001	-0.019	45.820	0.001	0.001	0.000	0.000	0.000	0.000
267	A	298	GLU	-1	-0.903	-0.932	45.254	0.002	0.002	0.000	0.000	0.000	0.000
268	A	299	THR	0	0.007	-0.001	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	300	SER	0	0.094	0.060	40.215	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	301	ASP	-1	-0.872	-0.934	39.291	0.000	0.000	0.000	0.000	0.000	0.000
271	A	302	ARG	1	0.767	0.887	39.696	0.002	0.002	0.000	0.000	0.000	0.000
272	A	303	VAL	0	0.034	0.008	35.935	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	304	SER	0	0.022	0.012	35.324	0.001	0.001	0.000	0.000	0.000	0.000
274	A	305	TYR	0	-0.076	-0.030	34.687	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	306	LEU	0	0.013	0.001	34.715	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	307	ARG	1	0.897	0.959	30.173	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	308	ALA	0	-0.045	-0.026	30.276	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	LEU	0	-0.038	-0.020	29.977	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	310	ALA	0	0.014	0.005	29.418	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	311	ILE	0	0.028	0.009	24.946	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	312	GLY	0	-0.005	-0.003	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	313	THR	0	-0.049	-0.026	25.539	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	314	LEU	0	0.051	0.021	22.841	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	315	ILE	0	-0.012	0.017	20.875	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	316	ASN	0	0.001	-0.021	20.344	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	317	GLU	-1	-0.751	-0.839	21.027	-0.074	-0.074	0.000	0.000	0.000	0.000
287	A	318	SER	0	-0.007	-0.027	17.289	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	319	VAL	0	-0.040	-0.021	16.278	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	320	ASP	-1	-0.921	-0.965	15.915	-0.194	-0.194	0.000	0.000	0.000	0.000
290	A	321	THR	0	-0.053	-0.025	15.161	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	322	PHE	0	-0.006	-0.012	8.313	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	323	MET	0	-0.035	-0.029	11.726	-0.085	-0.085	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.890	0.964	13.091	0.113	0.113	0.000	0.000	0.000	0.000
294	A	325	TYR	0	0.017	0.003	11.901	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	326	GLU	-1	-0.758	-0.823	6.925	-1.855	-1.855	0.000	0.000	0.000	0.000
296	A	327	GLU	-1	-0.928	-0.967	7.167	-1.180	-1.180	0.000	0.000	0.000	0.000
297	A	328	GLU	-1	-0.870	-0.950	6.324	-0.955	-0.955	0.000	0.000	0.000	0.000
298	A	329	ILE	0	-0.061	-0.025	5.475	-0.091	0.032	-0.001	-0.014	-0.108	0.000
299	A	330	LEU	0	-0.049	-0.014	2.072	-0.676	1.269	3.106	-1.525	-3.526	-0.002
300	A	331	ALA	0	-0.009	-0.005	1.879	-13.738	-15.891	11.668	-4.990	-4.526	-0.061
301	A	332	GLY	0	-0.075	-0.039	4.267	0.934	1.186	-0.001	-0.028	-0.224	0.000
302	A	333	THR	0	-0.017	-0.020	5.428	0.074	0.074	0.000	0.000	0.000	0.000
303	A	334	PHE	0	-0.018	0.008	8.508	0.026	0.026	0.000	0.000	0.000	0.000
304	A	335	ASP	-1	-0.946	-0.974	9.501	0.039	0.039	0.000	0.000	0.000	0.000
305	A	336	GLN	0	-0.078	-0.038	12.133	0.008	0.008	0.000	0.000	0.000	0.000
306	A	337	SER	0	0.018	0.013	12.158	0.020	0.020	0.000	0.000	0.000	0.000
307	A	338	LEU	0	-0.061	-0.043	12.230	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	339	ILE	0	0.064	0.021	15.465	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.801	-0.886	16.974	0.008	0.008	0.000	0.000	0.000	0.000
310	A	341	LYS	1	0.826	0.922	16.303	0.100	0.100	0.000	0.000	0.000	0.000
311	A	342	SER	0	-0.052	-0.031	19.509	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	343	ASN	0	-0.045	-0.038	22.140	0.001	0.001	0.000	0.000	0.000	0.000
313	A	344	TYR	0	-0.065	-0.040	25.293	0.004	0.004	0.000	0.000	0.000	0.000
314	A	345	GLN	0	0.048	0.030	22.662	0.010	0.010	0.000	0.000	0.000	0.000
315	A	346	ALA	0	-0.010	0.012	25.656	0.006	0.006	0.000	0.000	0.000	0.000
316	A	347	GLN	0	0.059	0.018	29.273	0.007	0.007	0.000	0.000	0.000	0.000
317	A	348	ILE	0	0.008	0.006	23.610	0.004	0.004	0.000	0.000	0.000	0.000
318	A	349	THR	0	-0.038	-0.036	26.769	0.006	0.006	0.000	0.000	0.000	0.000
319	A	350	ASP	-1	-0.901	-0.953	28.128	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	351	ILE	0	-0.054	-0.015	29.311	0.003	0.003	0.000	0.000	0.000	0.000
321	A	352	ILE	0	0.023	0.011	24.463	0.004	0.004	0.000	0.000	0.000	0.000
322	A	353	ASN	0	-0.030	-0.027	28.912	0.000	0.000	0.000	0.000	0.000	0.000
323	A	354	LEU	0	0.062	0.046	31.623	0.001	0.001	0.000	0.000	0.000	0.000
324	A	355	SER	0	0.011	0.008	30.580	0.001	0.001	0.000	0.000	0.000	0.000
325	A	356	ILE	0	-0.088	-0.041	28.319	0.002	0.002	0.000	0.000	0.000	0.000
326	A	357	GLU	-1	-0.909	-0.951	32.310	0.011	0.011	0.000	0.000	0.000	0.000
327	A	358	ARG	1	0.821	0.907	35.953	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	359	ILE	0	0.028	0.013	32.717	0.000	0.000	0.000	0.000	0.000	0.000
329	A	360	TYR	0	-0.006	0.005	28.558	0.002	0.002	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.045	-0.013	33.673	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	SER	0	-0.014	-0.010	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	363	ARG	1	0.916	0.937	38.890	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	364	GLU	-1	-0.891	-0.954	40.001	0.022	0.022	0.000	0.000	0.000	0.000
334	A	365	VAL	0	-0.027	0.001	33.839	0.002	0.002	0.000	0.000	0.000	0.000
335	A	366	ILE	0	0.040	0.027	36.620	0.002	0.002	0.000	0.000	0.000	0.000
336	A	367	GLU	-1	-0.924	-0.964	37.993	0.026	0.026	0.000	0.000	0.000	0.000
337	A	368	LYS	1	0.895	0.966	34.635	-0.040	-0.040	0.000	0.000	0.000	0.000
338	A	369	GLU	-1	-0.865	-0.946	32.421	0.044	0.044	0.000	0.000	0.000	0.000
339	A	370	ILE	0	-0.019	-0.003	35.599	0.002	0.002	0.000	0.000	0.000	0.000
340	A	371	ALA	0	-0.027	-0.016	38.482	0.001	0.001	0.000	0.000	0.000	0.000
341	A	372	GLY	0	0.009	-0.015	35.457	0.001	0.001	0.000	0.000	0.000	0.000
342	A	373	TYR	0	0.019	0.003	32.606	0.003	0.003	0.000	0.000	0.000	0.000
343	A	374	GLU	-1	-0.914	-0.914	36.258	0.041	0.041	0.000	0.000	0.000	0.000
344	A	375	ILE	0	-0.047	-0.032	37.139	0.001	0.001	0.000	0.000	0.000	0.000
345	A	376	LEU	0	0.010	0.000	31.552	0.001	0.001	0.000	0.000	0.000	0.000
346	A	377	SER	0	-0.006	-0.026	35.393	0.003	0.003	0.000	0.000	0.000	0.000
347	A	378	THR	0	-0.042	-0.019	36.945	0.000	0.000	0.000	0.000	0.000	0.000
348	A	379	LEU	0	-0.056	-0.037	36.374	0.000	0.000	0.000	0.000	0.000	0.000
349	A	380	LEU	0	0.029	0.021	31.804	0.001	0.001	0.000	0.000	0.000	0.000
350	A	381	GLU	-1	-0.833	-0.909	35.855	0.046	0.046	0.000	0.000	0.000	0.000
351	A	382	ALA	0	-0.050	-0.027	38.939	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.862	0.911	34.168	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	384	CYS	0	-0.010	0.004	35.351	0.002	0.002	0.000	0.000	0.000	0.000
354	A	385	ARG	1	0.853	0.925	37.765	-0.045	-0.045	0.000	0.000	0.000	0.000
355	A	386	ALA	0	-0.003	0.001	40.670	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.020	-0.003	35.220	0.000	0.000	0.000	0.000	0.000	0.000
357	A	388	ASP	-1	-0.769	-0.842	39.054	0.058	0.058	0.000	0.000	0.000	0.000
358	A	389	ASN	0	-0.078	-0.034	41.246	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	390	ASN	0	0.064	0.035	41.776	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	391	ASP	-1	-0.855	-0.920	44.368	0.044	0.044	0.000	0.000	0.000	0.000
361	A	392	THR	0	-0.098	-0.046	47.858	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	393	HIS	0	0.087	0.028	48.673	0.001	0.001	0.000	0.000	0.000	0.000
363	A	394	TYR	0	-0.016	-0.015	46.067	0.000	0.000	0.000	0.000	0.000	0.000
364	A	395	ASN	0	0.022	-0.005	44.409	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	GLN	0	0.044	0.034	44.359	0.001	0.001	0.000	0.000	0.000	0.000
366	A	397	LEU	0	-0.035	-0.007	45.513	0.001	0.001	0.000	0.000	0.000	0.000
367	A	398	ILE	0	-0.036	-0.010	41.410	0.001	0.001	0.000	0.000	0.000	0.000
368	A	399	GLN	0	0.015	-0.001	38.436	0.001	0.001	0.000	0.000	0.000	0.000
369	A	400	GLN	0	-0.011	-0.004	41.234	0.001	0.001	0.000	0.000	0.000	0.000
370	A	401	LEU	0	-0.089	-0.032	42.396	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	LEU	0	-0.056	-0.051	37.864	0.001	0.001	0.000	0.000	0.000	0.000
372	A	403	ALA	0	0.032	0.026	37.261	0.004	0.004	0.000	0.000	0.000	0.000
373	A	404	PRO	0	-0.057	-0.016	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	405	ASN	0	-0.080	-0.056	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	406	ASP	-1	-0.825	-0.883	33.321	0.082	0.082	0.000	0.000	0.000	0.000
376	A	407	HIS	0	-0.063	-0.032	35.306	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	408	SER	0	-0.022	-0.028	35.607	0.001	0.001	0.000	0.000	0.000	0.000
378	A	409	GLU	-1	-0.853	-0.923	32.959	0.080	0.080	0.000	0.000	0.000	0.000
379	A	410	LYS	1	0.768	0.896	30.276	-0.082	-0.082	0.000	0.000	0.000	0.000
380	A	411	SER	0	0.012	0.012	29.240	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	412	LEU	0	0.028	-0.002	32.041	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	413	TYR	0	0.023	-0.019	22.716	0.000	0.000	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.881	-0.944	26.885	0.114	0.114	0.000	0.000	0.000	0.000
384	A	415	ASN	0	0.056	0.014	28.541	0.000	0.000	0.000	0.000	0.000	0.000
385	A	416	LEU	0	-0.008	-0.005	29.872	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	417	ILE	0	0.013	0.013	23.610	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	418	GLN	0	0.003	-0.001	26.939	0.009	0.009	0.000	0.000	0.000	0.000
388	A	419	ILE	0	-0.004	0.008	28.778	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	420	CYS	0	-0.046	-0.014	27.230	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	421	ALA	0	0.039	0.038	25.800	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	422	GLU	-1	-0.870	-0.923	27.152	0.074	0.074	0.000	0.000	0.000	0.000
392	A	423	VAL	0	-0.028	-0.023	30.515	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	424	SER	0	-0.035	-0.029	26.832	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	425	THR	0	-0.043	-0.021	26.540	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	426	MET	0	-0.037	0.004	29.151	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	427	THR	0	0.008	0.005	32.635	0.000	0.000	0.000	0.000	0.000	0.000
397	A	428	ASP	-1	-0.744	-0.864	33.897	0.050	0.050	0.000	0.000	0.000	0.000
398	A	429	GLY	0	-0.019	-0.010	36.093	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	430	LYS	1	0.935	0.953	36.920	-0.054	-0.054	0.000	0.000	0.000	0.000
400	A	431	ALA	0	0.061	0.047	35.616	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	432	LEU	0	0.051	0.026	37.754	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	433	ARG	1	0.934	0.961	40.627	-0.036	-0.036	0.000	0.000	0.000	0.000
403	A	434	ASN	0	0.035	0.002	38.944	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	435	TYR	0	0.027	0.026	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	436	LYS	1	0.957	0.970	42.299	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	437	LYS	1	0.828	0.922	45.515	-0.033	-0.033	0.000	0.000	0.000	0.000
407	A	438	ILE	0	0.036	0.030	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	439	LYS	1	0.893	0.955	44.480	-0.037	-0.037	0.000	0.000	0.000	0.000
409	A	440	GLY	0	0.046	0.032	47.728	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	441	LEU	0	-0.064	-0.029	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)