FMO DATABASE

FMODB ID: 9GLK2

Calculation Name: 1CB5-A-Xray372

Preferred Name: Bleomycin hydrolase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CB5

Chain ID: A

ChEMBL ID: CHEMBL4295818

UniProt ID: Q13867

Base Structure: X-ray

Registration Date: 2023-03-13

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	453
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8796743.129648
FMO2-HF: Nuclear repulsion	8610017.045604
FMO2-HF: Total energy	-186726.084044
FMO2-MP2: Total energy	-187259.874161

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-4.905	-1.267	0.078	-1.688	-2.029	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.005

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	SER	0	-0.035	-0.014	2.927	-3.068	0.444	0.079	-1.641	-1.950	0.008
4	A	5	GLY	0	0.029	0.014	4.128	-2.151	-2.025	-0.001	-0.047	-0.079	0.000
5	A	6	LEU	0	0.012	0.004	6.692	0.010	0.010	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.053	0.036	6.624	-0.593	-0.593	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.071	0.009	6.007	0.261	0.261	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.904	-0.935	8.512	-0.521	-0.521	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.931	0.958	11.498	0.552	0.552	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.010	0.012	10.487	0.115	0.115	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.018	0.012	12.464	0.107	0.107	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.030	0.015	14.213	0.094	0.094	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.044	-0.022	16.304	0.071	0.071	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.029	0.011	15.443	0.057	0.057	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.017	0.000	18.262	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.958	0.976	20.428	0.315	0.315	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.011	0.015	19.666	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.007	-0.009	20.669	0.046	0.046	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.098	-0.060	24.084	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.875	-0.932	26.523	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.000	-0.016	28.468	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.007	-0.010	30.808	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.011	0.004	22.038	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.025	0.008	26.806	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.047	-0.009	28.244	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.049	0.016	28.606	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.011	0.006	21.988	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.018	-0.015	27.226	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.011	-0.005	29.839	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.020	0.001	28.324	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.105	-0.052	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.060	-0.035	27.362	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.057	-0.020	30.808	0.020	0.020	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.858	-0.921	31.114	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.032	-0.012	27.069	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.008	0.001	31.551	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.926	-0.969	34.818	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.052	-0.017	30.426	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.043	0.001	32.493	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.035	0.017	35.233	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.920	0.981	38.896	0.084	0.084	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.981	0.976	40.997	0.079	0.079	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.032	-0.023	44.107	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.014	-0.035	43.293	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.023	0.015	43.918	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.084	-0.044	46.674	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.931	0.960	48.187	0.062	0.062	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.016	0.037	49.048	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.009	-0.012	51.126	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.003	0.000	50.549	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.000	0.004	55.401	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.035	-0.046	53.958	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.026	-0.010	59.582	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.013	0.013	61.487	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.016	0.008	61.123	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.032	0.032	61.914	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.050	-0.023	63.725	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.033	-0.020	65.416	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.740	-0.814	59.057	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.022	0.003	60.954	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.921	0.997	61.108	0.022	0.022	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.069	0.018	59.836	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.066	0.031	54.433	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.011	0.016	54.785	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.010	-0.034	50.020	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.057	0.028	46.344	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.880	0.947	47.791	0.032	0.032	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.023	-0.007	44.256	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.000	0.016	45.519	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.022	-0.003	45.030	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.784	0.845	45.674	0.021	0.021	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.005	0.035	45.158	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.002	0.000	48.599	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.037	0.031	50.741	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.019	-0.017	52.155	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.002	0.016	52.138	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.026	0.002	54.139	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.004	-0.018	56.696	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.006	-0.005	55.141	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.033	0.001	57.512	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.003	0.015	60.146	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.817	0.903	59.011	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.026	0.027	61.240	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.020	0.006	64.803	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.021	0.007	66.991	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.033	-0.010	65.537	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.949	0.985	69.099	0.014	0.014	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.912	0.961	71.269	0.010	0.010	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.009	-0.011	71.630	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.017	0.024	73.519	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.002	0.001	68.923	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.903	-0.970	69.206	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.989	-0.993	64.611	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.032	-0.035	64.732	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.819	-0.906	58.513	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.033	0.029	61.226	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.013	-0.030	60.226	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.030	0.004	55.028	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.051	-0.034	55.586	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.020	-0.020	56.648	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.018	0.001	56.695	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.021	-0.012	49.335	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.014	-0.005	53.962	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.046	0.018	55.845	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.807	-0.903	51.535	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.866	0.954	47.588	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.005	0.004	52.393	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.768	-0.856	54.907	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.822	0.895	46.954	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.065	-0.030	50.357	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.070	0.021	51.425	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.025	-0.022	48.962	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.028	0.006	44.576	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.003	0.013	49.253	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.045	-0.032	51.375	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.042	0.030	48.077	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.004	-0.005	44.715	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.007	-0.007	48.273	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.860	-0.923	50.411	0.031	0.031	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.004	-0.027	45.375	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.013	0.013	46.771	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.003	0.008	48.015	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.795	0.919	45.866	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.895	0.932	46.231	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.899	-0.942	42.008	0.056	0.056	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.017	-0.006	38.587	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.911	-0.967	38.384	0.061	0.061	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.922	-0.959	34.319	0.082	0.082	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.011	0.009	34.915	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.915	0.944	34.572	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.010	0.008	36.666	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.069	0.029	40.224	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.010	-0.006	34.753	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.001	0.001	37.535	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.023	-0.008	38.557	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.002	-0.001	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.006	0.013	35.750	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.061	-0.046	38.152	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.071	0.054	40.762	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.031	-0.010	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.026	-0.027	42.695	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.743	-0.853	44.343	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.004	0.018	44.919	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.057	-0.006	46.132	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.001	-0.027	47.220	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.096	0.037	50.453	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.780	-0.881	53.870	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.050	0.002	48.680	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.004	0.002	53.982	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.015	0.003	56.317	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.013	-0.003	55.718	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.016	0.002	56.152	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.029	0.003	59.327	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.735	-0.857	61.750	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.837	0.943	61.701	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.103	-0.101	60.458	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.017	0.005	64.256	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.034	-0.022	62.281	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.033	0.009	63.359	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.002	0.028	63.995	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.967	0.980	57.522	0.022	0.022	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.874	0.930	63.048	0.018	0.018	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.031	-0.011	65.488	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.012	0.011	58.856	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.011	0.018	60.604	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.735	-0.801	54.141	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.031	0.007	54.669	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.013	-0.009	48.306	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.015	-0.008	49.481	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.025	-0.034	49.643	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.884	-0.950	49.988	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.043	-0.033	46.193	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.037	-0.022	45.944	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.943	0.980	37.178	0.032	0.032	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.967	0.979	40.002	0.025	0.025	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.076	0.052	44.758	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.025	-0.016	43.980	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.913	-0.943	40.546	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.045	-0.022	42.865	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.020	0.004	45.862	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.040	0.007	41.060	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.047	-0.009	42.153	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.853	0.905	43.633	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	185	MET	0	0.016	0.027	45.398	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.878	0.939	38.454	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.863	-0.900	43.837	0.024	0.024	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.012	-0.043	45.741	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.025	0.014	43.677	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.008	0.011	42.040	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.948	0.968	45.548	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.012	0.003	49.219	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.898	0.950	43.083	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.005	-0.005	46.665	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.039	0.001	49.512	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.002	-0.003	50.797	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.045	-0.019	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.079	-0.029	50.730	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.018	-0.009	53.626	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.007	0.020	55.814	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.009	0.006	57.739	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.992	0.967	59.832	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.010	0.016	60.873	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.850	-0.932	59.559	0.026	0.026	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.021	-0.003	55.251	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.012	0.007	57.812	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.020	0.021	60.113	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.042	-0.040	54.700	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.018	-0.031	54.234	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.873	-0.926	56.735	0.012	0.012	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.011	-0.003	56.969	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.064	-0.020	51.597	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.001	0.004	54.725	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.931	-0.950	56.497	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.941	-0.983	53.089	0.011	0.011	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.051	-0.028	50.754	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.049	0.002	53.853	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.948	0.988	56.348	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.006	-0.004	50.383	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.042	0.014	52.605	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.012	0.002	54.504	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.056	-0.007	54.827	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.107	-0.053	52.047	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.055	-0.041	52.899	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.014	0.033	56.480	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.025	-0.035	59.979	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.028	0.015	60.871	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.010	-0.010	63.291	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.937	-0.952	67.057	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.041	-0.033	69.462	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.000	-0.019	69.373	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.005	-0.005	71.952	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.040	0.021	69.871	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.901	-0.956	72.553	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.051	-0.033	72.310	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.893	0.936	73.925	0.014	0.014	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.760	-0.868	74.138	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.895	0.945	70.891	0.017	0.017	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.946	-0.955	75.593	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.843	0.915	77.576	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.005	0.009	78.824	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.107	-0.058	78.108	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.006	0.014	76.779	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.947	0.957	76.538	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.012	0.015	73.387	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.016	-0.023	75.481	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.038	-0.023	75.926	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.038	0.049	72.473	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.055	0.034	70.679	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.023	0.012	66.021	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.027	0.020	67.093	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.870	-0.942	68.852	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.016	-0.014	67.930	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.030	-0.025	65.490	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.961	0.979	68.679	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.934	-0.966	71.273	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.050	-0.033	71.766	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.053	-0.023	65.908	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.744	0.871	67.155	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.034	-0.022	69.062	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.085	-0.035	69.558	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	-0.013	-0.015	60.849	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.048	0.026	66.384	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.022	-0.017	58.625	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.916	-0.965	61.977	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.884	-0.909	64.099	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.714	0.850	59.997	0.009	0.009	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.000	-0.003	57.891	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	CYS	0	-0.016	-0.007	52.342	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.037	-0.007	53.826	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.049	0.018	48.310	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.023	-0.010	46.911	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.731	-0.868	43.011	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.046	-0.023	41.559	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.731	0.829	39.027	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.059	0.024	40.751	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.018	-0.014	39.671	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	HIS	1	0.783	0.887	43.313	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.996	1.009	46.596	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.092	0.028	48.620	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.008	-0.004	52.182	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.916	0.974	51.894	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.033	0.027	52.994	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.076	-0.036	47.976	0.003	0.003	0.000	0.000	0.000	0.000
284	A	285	THR	0	0.011	0.017	49.739	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.002	0.008	44.399	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.890	-0.962	45.852	0.030	0.030	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.066	-0.066	46.039	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.005	0.052	45.434	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.010	0.023	48.048	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.021	-0.002	50.304	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.029	-0.009	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.013	0.027	55.319	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.028	-0.012	56.881	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.004	0.012	57.611	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.880	0.921	57.837	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.968	0.985	54.294	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.021	-0.054	49.952	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.052	-0.027	51.927	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.002	-0.020	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.040	0.040	51.875	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	ASN	0	0.021	0.016	47.957	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.005	-0.023	51.173	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.019	-0.002	50.319	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.060	0.013	47.888	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.891	-0.958	50.281	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.036	-0.016	53.231	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.029	0.009	50.248	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.802	0.899	49.519	0.027	0.027	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.951	0.971	54.735	0.015	0.015	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.007	0.021	57.156	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	VAL	0	0.012	0.015	54.269	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.001	-0.005	57.707	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.022	-0.005	59.875	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.029	0.013	60.420	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.054	-0.017	57.575	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.828	0.913	62.042	0.019	0.019	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.953	-0.965	65.086	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	319	GLY	0	-0.049	-0.027	65.649	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.871	-0.932	62.197	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.023	-0.012	58.773	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.005	-0.003	55.110	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.019	-0.001	50.306	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	PHE	0	-0.014	-0.032	47.894	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.056	0.021	47.505	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.030	-0.020	44.426	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.722	-0.803	37.590	-0.040	-0.040	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.003	-0.015	40.577	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.003	0.005	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.814	0.904	33.731	0.044	0.044	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.020	0.016	35.703	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.083	0.044	38.735	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ASN	0	0.023	0.034	39.508	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.041	0.020	41.514	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.991	0.991	41.036	0.083	0.083	0.000	0.000	0.000	0.000
335	A	336	LEU	0	0.007	0.007	43.716	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.046	0.028	45.920	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.078	-0.033	44.966	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.059	0.038	43.573	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.831	-0.923	43.002	-0.053	-0.053	0.000	0.000	0.000	0.000
340	A	341	MET	0	0.055	0.041	38.782	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.070	-0.037	40.173	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.036	0.010	40.442	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.027	-0.074	35.655	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.834	-0.933	35.996	-0.094	-0.094	0.000	0.000	0.000	0.000
345	A	346	HIS	0	0.039	0.001	30.732	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.937	-0.963	30.929	-0.109	-0.109	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.057	-0.009	31.615	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.005	-0.001	29.707	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.021	-0.028	26.177	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.011	0.024	26.727	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.054	-0.031	24.953	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.035	0.017	28.329	0.007	0.007	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.037	-0.025	28.730	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.885	0.933	31.738	0.080	0.080	0.000	0.000	0.000	0.000
355	A	356	ASN	0	0.001	0.010	30.054	0.006	0.006	0.000	0.000	0.000	0.000
356	A	357	MET	0	0.008	0.019	30.003	0.008	0.008	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.050	0.030	34.054	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.854	0.901	37.025	0.025	0.025	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.018	-0.008	38.669	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.875	-0.950	33.723	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.840	0.906	33.640	0.043	0.043	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.014	0.014	34.470	0.001	0.001	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.064	-0.040	33.738	0.006	0.006	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.100	-0.069	28.981	0.008	0.008	0.000	0.000	0.000	0.000
365	A	366	GLY	0	-0.017	0.007	30.288	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.895	-0.934	30.641	-0.066	-0.066	0.000	0.000	0.000	0.000
367	A	368	SER	0	-0.123	-0.100	32.259	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.033	0.019	35.950	0.006	0.006	0.000	0.000	0.000	0.000
369	A	370	MET	0	-0.038	0.015	39.076	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.006	-0.011	38.210	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	HIS	0	-0.034	-0.053	41.529	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.029	0.013	44.707	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.102	-0.025	46.156	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.071	0.026	50.704	0.002	0.002	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.006	0.013	50.445	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	THR	0	-0.010	-0.034	55.183	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.010	-0.009	57.219	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	VAL	0	-0.003	0.008	56.182	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.012	0.002	56.954	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.797	-0.905	57.285	-0.022	-0.022	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.899	0.957	54.079	0.030	0.030	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.872	-0.949	58.515	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.993	-1.001	61.307	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.031	-0.019	56.829	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.899	-0.937	61.646	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	387	GLY	0	-0.032	-0.015	60.340	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.031	-0.003	56.287	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	PHE	0	0.028	0.000	54.680	0.000	0.000	0.000	0.000	0.000	0.000
389	A	390	THR	0	-0.025	-0.006	53.209	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.850	0.932	51.831	0.036	0.036	0.000	0.000	0.000	0.000
391	A	392	TRP	0	0.008	-0.002	51.405	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.795	0.871	52.467	0.030	0.030	0.000	0.000	0.000	0.000
393	A	394	VAL	0	-0.013	-0.022	49.872	0.002	0.002	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.848	-0.919	52.684	-0.027	-0.027	0.000	0.000	0.000	0.000
395	A	396	ASN	0	0.041	0.018	46.647	0.004	0.004	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.011	-0.016	49.798	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	TRP	0	-0.064	-0.029	42.646	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.000	-0.015	49.084	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.937	-0.979	51.619	-0.036	-0.036	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.950	-0.968	49.731	-0.045	-0.045	0.000	0.000	0.000	0.000
401	A	402	HIS	0	-0.070	-0.024	45.515	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.007	0.007	47.289	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	HIS	0	-0.025	-0.012	48.711	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.954	0.972	52.232	0.044	0.044	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.053	0.023	51.536	0.002	0.002	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.052	-0.023	52.190	0.002	0.002	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.036	-0.011	46.600	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	409	CYS	0	-0.052	-0.014	49.330	0.003	0.003	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.027	0.000	46.809	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	411	THR	0	0.058	0.018	46.222	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.760	-0.885	48.162	-0.029	-0.029	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.891	-0.953	45.035	-0.047	-0.047	0.000	0.000	0.000	0.000
413	A	414	TRP	0	-0.026	-0.037	41.190	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	PHE	0	0.021	0.001	44.693	0.002	0.002	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.013	-0.013	45.877	0.003	0.003	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.841	-0.899	40.800	-0.035	-0.035	0.000	0.000	0.000	0.000
417	A	418	TYR	0	-0.015	-0.031	36.439	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	VAL	0	0.012	0.046	42.725	0.001	0.001	0.000	0.000	0.000	0.000
419	A	420	TYR	0	-0.056	-0.043	39.253	0.002	0.002	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.842	-0.927	46.098	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.007	0.010	49.470	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.011	0.011	52.915	0.002	0.002	0.000	0.000	0.000	0.000
423	A	424	VAL	0	0.023	0.015	56.144	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.764	-0.887	59.576	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	426	ARG	1	1.009	0.988	63.137	0.001	0.001	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.865	0.947	64.585	0.010	0.010	0.000	0.000	0.000	0.000
427	A	428	HIS	0	-0.006	0.006	62.756	0.000	0.000	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.038	-0.037	60.388	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.011	0.010	61.828	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	GLU	-1	-0.843	-0.938	63.634	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.966	-0.981	62.476	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	433	VAL	0	-0.036	-0.016	58.225	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.023	-0.024	60.205	0.001	0.001	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.056	0.028	62.457	0.001	0.001	0.000	0.000	0.000	0.000
435	A	436	VAL	0	-0.115	-0.039	55.948	0.001	0.001	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.022	-0.025	58.603	0.001	0.001	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.924	-0.959	59.839	0.006	0.006	0.000	0.000	0.000	0.000
438	A	439	GLN	0	-0.116	-0.041	56.235	0.002	0.002	0.000	0.000	0.000	0.000
439	A	440	GLU	-1	-0.899	-0.958	55.962	0.016	0.016	0.000	0.000	0.000	0.000
440	A	441	PRO	0	-0.082	-0.029	53.317	0.000	0.000	0.000	0.000	0.000	0.000
441	A	442	ILE	0	-0.002	-0.018	48.401	0.002	0.002	0.000	0.000	0.000	0.000
442	A	443	ILE	0	0.000	-0.009	47.672	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.057	-0.020	43.991	0.002	0.002	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.024	-0.006	40.784	0.000	0.000	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.076	0.042	42.087	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	447	TRP	0	-0.037	-0.015	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.775	-0.864	38.373	0.010	0.010	0.000	0.000	0.000	0.000
448	A	449	PRO	0	0.031	0.002	37.674	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	450	MET	0	0.010	0.007	39.654	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	451	GLY	0	-0.044	-0.020	42.701	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.024	-0.036	40.804	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	LEU	0	-0.052	0.015	41.768	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	454	ALA	0	0.010	0.044	43.261	-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:SER)