FMO DATABASE

FMODB ID: V2731

Calculation Name: 1CB5-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	453
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8795975.27276
FMO2-HF: Nuclear repulsion	8609250.099335
FMO2-HF: Total energy	-186725.173425
FMO2-MP2: Total energy	-187258.916965

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.
-4.858	-1.285	0.092	-1.676	-1.99	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 : 0.029 / 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	4	SER	0	-0.027	-0.009	2.949	-2.932	0.519	0.092	-1.629	-1.915	0.008
4	A	5	GLY	0	0.025	0.012	4.137	-2.204	-2.082	0.000	-0.047	-0.075	0.000
5	A	6	LEU	0	0.012	0.004	6.701	0.001	0.001	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.053	0.036	6.628	-0.591	-0.591	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.072	0.010	6.002	0.247	0.247	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.905	-0.936	8.511	-0.486	-0.486	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.931	0.958	11.498	0.524	0.524	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.009	0.012	10.489	0.110	0.110	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.021	0.013	12.462	0.104	0.104	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.029	0.014	14.210	0.095	0.095	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	15.441	0.055	0.055	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.015	0.001	18.260	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.957	0.976	20.425	0.304	0.304	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.010	0.015	19.666	0.028	0.028	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.010	-0.009	20.666	0.045	0.045	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.096	-0.059	24.081	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.877	-0.933	26.521	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.001	-0.017	28.466	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.008	-0.010	30.808	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.012	0.005	22.037	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.026	0.008	26.803	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.047	-0.009	28.242	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.048	0.016	28.606	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.009	0.007	21.985	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.017	-0.015	27.225	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.014	-0.006	29.836	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.023	0.003	28.323	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.107	-0.052	24.679	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.063	-0.036	27.360	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.057	-0.021	30.806	0.020	0.020	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.856	-0.921	31.114	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.030	-0.013	27.071	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.004	0.003	31.552	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.925	-0.968	34.820	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.056	-0.019	30.428	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.040	0.001	32.495	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.032	0.019	35.235	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.918	0.980	38.898	0.081	0.081	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.978	0.975	40.999	0.077	0.077	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.033	-0.024	44.109	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.014	-0.036	43.295	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.026	0.016	43.920	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.086	-0.044	46.676	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.930	0.960	48.190	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.016	0.037	49.051	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.007	-0.013	51.129	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.003	0.000	50.551	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.003	0.003	55.405	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.034	-0.045	53.962	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.030	-0.013	59.586	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.013	0.012	61.492	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.017	0.008	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.036	0.034	61.919	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.055	-0.024	63.730	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.036	-0.021	65.420	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.741	-0.815	59.061	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.024	0.004	60.958	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.923	0.996	61.111	0.021	0.021	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.068	0.015	59.839	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.069	0.032	54.436	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.007	0.016	54.789	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.008	-0.035	50.024	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.053	0.033	46.351	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.877	0.945	47.794	0.032	0.032	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.027	-0.009	44.259	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.013	0.009	45.523	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.026	-0.002	45.036	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.772	0.845	45.679	0.021	0.021	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.011	0.008	45.602	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.003	-0.001	48.548	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.024	0.022	50.747	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.010	-0.022	52.160	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.011	0.021	52.144	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.030	-0.001	54.145	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.004	-0.022	56.702	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.004	-0.004	55.146	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.036	0.000	57.518	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.005	0.015	60.152	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.812	0.899	59.015	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.027	0.029	61.245	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.022	0.006	64.809	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.018	0.006	66.996	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.031	-0.009	65.541	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.951	0.986	69.104	0.014	0.014	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.909	0.961	71.274	0.010	0.010	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.014	-0.013	71.634	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.018	0.024	73.524	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.001	0.002	68.927	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.909	-0.973	69.209	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.987	-0.992	64.614	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.032	-0.035	64.736	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.818	-0.907	58.517	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.033	0.029	61.231	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.013	-0.031	60.231	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.031	0.007	55.033	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.048	-0.032	55.591	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.020	-0.023	56.653	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.012	-0.001	56.700	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.021	-0.010	49.340	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.020	-0.004	53.968	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.041	0.014	55.851	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.804	-0.901	51.541	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.868	0.956	47.594	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.001	0.000	52.399	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.766	-0.855	54.914	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.825	0.896	46.961	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.066	-0.031	50.364	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.066	0.018	51.432	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.022	-0.020	48.970	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.033	0.008	44.584	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.007	0.011	49.261	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.051	-0.034	51.383	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.049	0.032	48.085	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.004	-0.005	44.723	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.010	-0.009	48.273	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.858	-0.922	50.413	0.031	0.031	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.006	-0.028	45.376	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.015	0.014	46.770	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.005	0.006	48.012	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.797	0.920	45.869	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.890	0.930	46.226	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.898	-0.942	42.008	0.055	0.055	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.018	-0.007	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.912	-0.967	38.379	0.059	0.059	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.922	-0.959	34.315	0.080	0.080	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.011	0.008	34.913	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.911	0.943	34.582	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.016	0.010	36.669	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.063	0.027	40.224	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.011	-0.007	34.753	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.006	0.002	37.544	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.022	-0.007	38.565	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.002	-0.001	39.265	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.002	0.012	35.758	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.058	-0.044	38.159	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.068	0.052	40.768	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.038	-0.014	44.305	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.024	-0.027	42.702	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.752	-0.858	44.349	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.044	0.042	44.921	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.024	-0.021	46.139	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.008	-0.024	47.227	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.087	0.032	50.460	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.779	-0.882	53.878	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.050	0.002	48.687	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.009	0.005	53.986	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.027	-0.002	56.324	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.002	0.000	55.726	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.018	0.002	56.159	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.027	0.003	59.334	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.733	-0.856	61.757	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.835	0.942	61.708	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.103	-0.102	60.465	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.012	0.002	64.263	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.028	-0.018	62.287	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.032	0.007	63.364	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.001	0.026	64.000	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.968	0.980	57.527	0.021	0.021	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.874	0.932	63.052	0.018	0.018	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.037	-0.013	65.492	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.012	0.010	58.861	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.009	0.019	60.608	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.737	-0.801	54.145	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.033	0.007	54.673	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.007	-0.012	48.309	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.010	-0.010	49.485	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.013	-0.029	49.647	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.891	-0.951	49.992	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.042	-0.034	46.196	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.037	-0.022	45.949	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.945	0.982	37.181	0.032	0.032	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.963	0.976	40.005	0.025	0.025	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.074	0.051	44.762	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.032	-0.012	43.986	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.918	-0.945	40.550	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.043	-0.022	42.870	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.019	0.003	45.867	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.043	0.008	41.067	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.052	-0.011	42.159	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.856	0.906	43.639	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	185	MET	0	0.010	0.026	45.405	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.880	0.939	38.461	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.867	-0.901	43.844	0.023	0.023	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.011	-0.043	45.736	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.022	0.015	43.677	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.004	0.011	42.033	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.953	0.970	45.542	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.010	0.002	49.212	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.908	0.953	43.077	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.008	-0.009	46.655	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.037	0.001	49.504	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.003	-0.002	50.791	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.047	-0.019	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.078	-0.029	50.722	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.023	-0.011	53.617	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.008	0.020	55.807	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.006	0.004	57.732	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.993	0.967	59.829	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.011	0.017	60.869	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.851	-0.933	59.553	0.025	0.025	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.021	-0.003	55.248	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.013	0.008	57.808	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.020	0.021	60.111	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.046	-0.042	54.695	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.016	-0.031	54.233	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.869	-0.924	56.733	0.012	0.012	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.015	-0.005	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.064	-0.020	51.593	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.000	0.005	54.732	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.930	-0.950	56.504	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.945	-0.985	53.094	0.011	0.011	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.043	-0.025	50.761	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.042	0.001	53.859	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.947	0.987	56.353	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.006	-0.003	50.388	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.042	0.014	52.610	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.012	0.003	54.509	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.057	-0.007	54.831	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.110	-0.054	52.051	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.057	-0.041	52.904	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.020	0.034	56.485	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.031	-0.038	59.984	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.024	0.017	60.876	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.006	-0.012	63.297	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.935	-0.951	67.062	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.044	-0.034	69.468	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.002	-0.018	69.379	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.005	-0.005	71.957	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.039	0.020	69.875	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.899	-0.955	72.557	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.050	-0.032	72.314	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.890	0.933	73.928	0.014	0.014	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.758	-0.868	74.142	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.897	0.946	70.896	0.017	0.017	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.947	-0.955	75.596	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.842	0.914	77.579	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.005	0.009	78.827	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.106	-0.058	78.112	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.004	0.014	76.784	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.946	0.957	76.542	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.011	0.015	73.392	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.017	-0.024	75.486	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.038	-0.022	75.932	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.038	0.049	72.478	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.053	0.032	70.685	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.029	0.015	66.026	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.024	0.021	67.100	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.871	-0.943	68.858	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.018	-0.015	67.935	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.030	-0.024	65.497	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.963	0.980	68.685	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.935	-0.967	71.279	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.050	-0.033	71.771	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.050	-0.024	65.914	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.740	0.870	67.162	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.037	-0.023	69.069	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.083	-0.035	69.564	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	-0.013	-0.015	60.855	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.051	0.026	66.391	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.019	-0.016	58.632	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.916	-0.963	61.984	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.890	-0.913	64.107	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.715	0.852	60.004	0.008	0.008	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.002	-0.005	57.899	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	CYS	0	-0.010	-0.004	52.350	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.040	-0.009	53.834	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.053	0.021	48.318	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.025	-0.011	46.919	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.730	-0.867	43.020	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.048	-0.024	41.568	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.728	0.827	39.036	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.062	0.025	40.760	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.023	-0.016	39.681	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	HIS	1	0.782	0.887	43.322	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.996	1.008	46.606	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.095	0.030	48.629	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.010	-0.005	52.191	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.916	0.974	51.903	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.032	0.027	53.003	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.075	-0.036	47.986	0.003	0.003	0.000	0.000	0.000	0.000
284	A	285	THR	0	0.009	0.015	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.003	0.011	44.408	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.895	-0.964	45.861	0.030	0.030	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.069	-0.068	46.048	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.012	0.056	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.003	0.022	48.056	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.027	0.001	50.312	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.031	-0.010	52.426	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.010	0.025	55.327	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.030	-0.013	56.889	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.005	0.012	57.619	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.878	0.919	57.845	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.967	0.985	54.303	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.015	-0.050	49.960	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.057	-0.029	51.935	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.008	-0.017	46.618	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.032	0.036	51.884	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	ASN	0	0.025	0.019	47.966	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.005	-0.024	51.182	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.026	-0.005	50.327	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.065	0.015	47.895	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.890	-0.958	50.289	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.039	-0.018	53.238	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.028	0.009	50.255	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.806	0.901	49.525	0.025	0.025	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.951	0.970	54.741	0.014	0.014	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.010	0.020	57.163	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	VAL	0	0.016	0.017	54.275	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.003	-0.007	57.713	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.018	-0.004	59.881	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.025	0.012	60.426	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.053	-0.016	57.580	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.830	0.913	62.048	0.018	0.018	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.955	-0.965	65.093	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	319	GLY	0	-0.053	-0.029	65.655	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.867	-0.931	62.204	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.024	-0.013	58.778	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.007	-0.004	55.116	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.018	0.000	50.306	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	PHE	0	-0.022	-0.036	47.900	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.071	0.030	47.511	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.037	-0.026	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.716	-0.798	37.597	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.002	-0.013	40.582	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.002	0.003	37.810	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.814	0.902	33.737	0.042	0.042	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.016	0.013	35.707	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.087	0.047	38.739	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ASN	0	0.020	0.032	39.512	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.045	0.022	41.517	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.991	0.991	41.036	0.081	0.081	0.000	0.000	0.000	0.000
335	A	336	LEU	0	0.004	0.006	43.719	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.049	0.028	45.923	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.083	-0.033	44.969	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.064	0.040	43.577	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.834	-0.924	43.006	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	341	MET	0	0.062	0.044	38.788	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.075	-0.039	40.177	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.034	0.011	40.445	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.027	-0.073	35.658	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.836	-0.935	35.998	-0.090	-0.090	0.000	0.000	0.000	0.000
345	A	346	HIS	0	0.039	0.001	30.735	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.935	-0.961	30.932	-0.104	-0.104	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.061	-0.010	31.617	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.008	0.001	29.708	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.020	-0.029	26.179	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.008	0.023	26.729	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.056	-0.033	24.957	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.034	0.016	28.333	0.007	0.007	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.035	-0.024	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.885	0.933	31.743	0.076	0.076	0.000	0.000	0.000	0.000
355	A	356	ASN	0	0.000	0.009	30.061	0.005	0.005	0.000	0.000	0.000	0.000
356	A	357	MET	0	0.007	0.018	30.010	0.008	0.008	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.049	0.029	34.061	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.854	0.901	37.033	0.023	0.023	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.014	-0.006	38.677	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.879	-0.952	33.731	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.839	0.905	33.648	0.040	0.040	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.008	0.019	34.478	0.001	0.001	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.069	-0.042	33.748	0.006	0.006	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.103	-0.071	28.990	0.008	0.008	0.000	0.000	0.000	0.000
365	A	366	GLY	0	-0.021	0.006	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.893	-0.935	30.647	-0.063	-0.063	0.000	0.000	0.000	0.000
367	A	368	SER	0	-0.126	-0.101	32.266	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.031	0.015	35.958	0.006	0.006	0.000	0.000	0.000	0.000
369	A	370	MET	0	-0.046	0.012	39.083	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.004	-0.016	38.215	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	HIS	0	0.001	-0.031	41.535	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.040	0.021	44.713	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.104	-0.028	46.158	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.064	0.022	50.709	0.002	0.002	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.014	0.010	50.449	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	THR	0	-0.009	-0.032	55.188	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.008	-0.011	57.224	0.000	0.000	0.000	0.000	0.000	0.000
378	A	379	VAL	0	-0.002	0.009	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.012	0.001	56.958	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.795	-0.905	57.290	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.900	0.957	54.084	0.029	0.029	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.876	-0.950	58.520	-0.027	-0.027	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.995	-1.001	61.312	-0.021	-0.021	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.031	-0.019	56.835	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.901	-0.938	61.652	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	387	GLY	0	-0.031	-0.014	60.347	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.032	-0.004	56.293	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	PHE	0	0.028	0.001	54.686	0.000	0.000	0.000	0.000	0.000	0.000
389	A	390	THR	0	-0.026	-0.007	53.214	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.849	0.932	51.836	0.034	0.034	0.000	0.000	0.000	0.000
391	A	392	TRP	0	0.012	-0.001	51.410	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.794	0.870	52.472	0.029	0.029	0.000	0.000	0.000	0.000
393	A	394	VAL	0	-0.012	-0.020	49.877	0.002	0.002	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.853	-0.923	52.688	-0.026	-0.026	0.000	0.000	0.000	0.000
395	A	396	ASN	0	0.044	0.020	46.652	0.004	0.004	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.009	-0.016	49.807	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	TRP	0	-0.059	-0.026	42.650	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	399	GLY	0	-0.003	-0.018	49.088	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.943	-0.981	51.622	-0.035	-0.035	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.949	-0.968	49.733	-0.044	-0.044	0.000	0.000	0.000	0.000
401	A	402	HIS	0	-0.068	-0.024	45.517	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.011	0.008	47.292	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	HIS	0	-0.030	-0.014	48.714	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.949	0.970	52.234	0.043	0.043	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.051	0.023	51.540	0.002	0.002	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.048	-0.020	52.193	0.002	0.002	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.034	-0.011	46.604	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	409	CYS	0	-0.053	-0.014	49.333	0.003	0.003	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.029	0.000	46.814	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	411	THR	0	0.056	0.016	46.226	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.762	-0.885	48.168	-0.027	-0.027	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.892	-0.954	45.040	-0.045	-0.045	0.000	0.000	0.000	0.000
413	A	414	TRP	0	-0.026	-0.038	41.195	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	PHE	0	0.020	0.001	44.699	0.002	0.002	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.011	-0.012	45.885	0.003	0.003	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.845	-0.901	40.806	-0.033	-0.033	0.000	0.000	0.000	0.000
417	A	418	TYR	0	-0.019	-0.032	36.445	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	VAL	0	0.022	0.049	42.732	0.001	0.001	0.000	0.000	0.000	0.000
419	A	420	TYR	0	-0.057	-0.043	39.260	0.002	0.002	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.843	-0.927	46.105	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.006	0.009	49.478	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.015	0.013	52.922	0.002	0.002	0.000	0.000	0.000	0.000
423	A	424	VAL	0	0.016	0.011	56.151	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.762	-0.887	59.584	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	426	ARG	1	1.007	0.988	63.144	0.001	0.001	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.864	0.947	64.593	0.009	0.009	0.000	0.000	0.000	0.000
427	A	428	HIS	0	-0.006	0.006	62.763	0.000	0.000	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.034	-0.036	60.396	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.008	0.008	61.836	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	GLU	-1	-0.843	-0.938	63.643	0.000	0.000	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.968	-0.981	62.485	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	433	VAL	0	-0.036	-0.016	58.233	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.018	-0.022	60.213	0.001	0.001	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.052	0.027	62.466	0.001	0.001	0.000	0.000	0.000	0.000
435	A	436	VAL	0	-0.111	-0.037	55.957	0.001	0.001	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.023	-0.025	58.612	0.001	0.001	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.924	-0.959	59.848	0.006	0.006	0.000	0.000	0.000	0.000
438	A	439	GLN	0	-0.120	-0.043	56.245	0.002	0.002	0.000	0.000	0.000	0.000
439	A	440	GLU	-1	-0.899	-0.959	55.972	0.016	0.016	0.000	0.000	0.000	0.000
440	A	441	PRO	0	-0.086	-0.030	53.327	0.000	0.000	0.000	0.000	0.000	0.000
441	A	442	ILE	0	0.001	-0.017	48.411	0.002	0.002	0.000	0.000	0.000	0.000
442	A	443	ILE	0	0.002	-0.007	47.682	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.060	-0.022	44.001	0.002	0.002	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.021	-0.007	40.793	0.000	0.000	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.076	0.043	42.096	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	447	TRP	0	-0.036	-0.013	37.315	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.778	-0.866	38.381	0.011	0.011	0.000	0.000	0.000	0.000
448	A	449	PRO	0	0.034	0.003	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	450	MET	0	0.003	0.004	39.662	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	451	GLY	0	-0.041	-0.022	42.710	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.036	-0.041	40.812	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	LEU	0	-0.069	0.002	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	454	ALA	-1	-0.776	-0.841	43.268	-0.018	-0.018	0.000	0.000	0.000	0.000

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