FMO DATABASE

FMODB ID: 8QN6Y

Calculation Name: 2CB5-A-Xray547

Preferred Name: Bleomycin hydrolase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CB5

Chain ID: A

ChEMBL ID: CHEMBL4295818

UniProt ID: Q13867

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	453
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8795702.840685
FMO2-HF: Nuclear repulsion	8609277.509393
FMO2-HF: Total energy	-186425.331292
FMO2-MP2: Total energy	-186958.657165

3D Structure Molmil

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.
-39.153	-35.823	0.402	-1.592	-2.141	-0.004

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 : 1 / q_Mulliken : 0.880 / q_NPA : 0.929

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	-0.008	-0.015	2.975	6.621	9.744	0.402	-1.488	-2.038	-0.004
4	A	5	GLY	0	0.037	0.029	4.025	-7.159	-6.952	0.000	-0.104	-0.103	0.000
5	A	6	LEU	0	0.014	0.006	6.713	1.561	1.561	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.018	0.005	6.560	-2.573	-2.573	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.072	0.016	6.296	1.392	1.392	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.913	-0.937	8.488	-23.790	-23.790	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.946	0.963	11.625	23.732	23.732	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.002	0.008	10.315	1.557	1.557	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.029	0.017	12.455	1.514	1.514	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.012	0.004	14.242	1.416	1.416	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.046	-0.021	16.117	1.197	1.197	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.033	0.008	14.444	0.848	0.848	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.013	-0.007	18.117	1.381	1.381	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.948	0.982	20.286	14.799	14.799	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.014	0.009	19.718	0.578	0.578	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.022	-0.002	20.476	0.622	0.622	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.098	-0.048	23.801	0.510	0.510	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.852	-0.920	26.219	-10.350	-10.350	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.001	-0.012	28.164	-0.126	-0.126	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.033	-0.022	30.788	0.327	0.327	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.026	0.011	21.849	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.020	0.005	26.191	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.056	-0.016	27.994	0.083	0.083	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.051	0.017	28.497	0.115	0.115	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.029	-0.008	21.956	0.136	0.136	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.008	0.001	26.893	-0.296	-0.296	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.005	0.011	29.617	0.141	0.141	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.029	0.004	28.201	0.099	0.099	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.097	-0.061	24.534	-0.195	-0.195	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.059	-0.036	27.266	0.085	0.085	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.069	-0.024	30.855	0.632	0.632	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.815	-0.909	31.164	-9.664	-9.664	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.020	-0.002	27.132	0.078	0.078	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.013	-0.002	31.668	0.051	0.051	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.874	-0.942	35.103	-8.091	-8.091	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.032	-0.013	30.495	0.176	0.176	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.055	-0.009	32.643	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.031	0.001	35.350	0.178	0.178	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.944	0.990	39.117	7.717	7.717	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.990	0.989	41.155	7.054	7.054	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.003	-0.017	44.108	0.152	0.152	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.070	-0.050	43.673	0.209	0.209	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.020	0.006	44.134	0.136	0.136	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.063	-0.028	46.916	0.040	0.040	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.851	0.933	45.948	6.890	6.890	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.008	0.010	48.939	0.113	0.113	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.014	0.007	51.032	0.137	0.137	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.017	-0.002	50.607	0.075	0.075	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.015	0.007	55.358	0.071	0.071	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.014	-0.027	53.814	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.024	0.021	59.601	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.027	-0.012	61.614	0.123	0.123	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.008	-0.015	61.314	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.026	0.028	61.697	0.083	0.083	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.033	-0.021	64.146	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.080	-0.049	64.647	0.121	0.121	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.740	-0.806	59.061	-5.557	-5.557	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.038	0.021	60.560	0.087	0.087	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.823	0.919	60.671	4.857	4.857	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.093	0.043	59.767	0.071	0.071	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.024	0.028	53.263	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.045	-0.026	55.171	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.003	-0.034	49.764	-0.186	-0.186	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.030	0.022	46.236	0.161	0.161	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.794	0.885	47.558	6.146	6.146	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.030	-0.004	43.622	-0.195	-0.195	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.024	-0.013	45.045	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.015	0.009	44.637	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.783	0.834	45.308	6.315	6.315	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.003	-0.019	47.021	0.163	0.163	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.011	-0.003	48.128	0.223	0.223	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.012	0.016	50.442	0.145	0.145	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.009	-0.020	51.547	0.131	0.131	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.008	-0.004	51.628	0.137	0.137	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.047	-0.004	53.961	0.134	0.134	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.016	-0.012	56.501	0.125	0.125	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.005	0.010	54.906	0.163	0.163	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.013	0.017	57.413	0.075	0.075	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.020	0.005	59.947	0.121	0.121	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.758	0.854	58.755	5.526	5.526	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.005	0.017	61.060	0.093	0.093	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.020	0.004	64.998	0.089	0.089	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.009	0.002	66.949	0.090	0.090	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.030	-0.020	65.008	0.045	0.045	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.933	0.978	68.956	4.531	4.531	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.897	0.955	71.236	4.478	4.478	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.018	-0.010	71.015	0.071	0.071	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.024	-0.005	73.771	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.030	0.021	68.940	0.016	0.016	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.804	-0.892	68.610	-4.676	-4.676	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.955	-0.986	64.225	-5.087	-5.087	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.030	-0.037	64.400	0.071	0.071	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.764	-0.854	58.110	-5.654	-5.654	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.030	0.018	60.977	0.077	0.077	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.027	-0.037	59.898	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.030	-0.007	54.659	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.030	-0.035	55.116	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.047	-0.037	56.335	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.027	0.004	56.566	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.016	0.005	48.888	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.002	-0.003	53.503	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.036	0.010	55.428	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.766	-0.865	50.933	-6.352	-6.352	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.787	0.893	46.902	6.708	6.708	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.008	0.002	51.618	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.779	-0.848	54.289	-5.488	-5.488	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.820	0.892	46.579	6.661	6.661	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.059	-0.030	49.686	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.059	0.013	50.746	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.024	-0.011	48.837	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.037	0.014	43.717	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.045	-0.011	48.377	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.007	-0.014	50.564	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.022	0.016	47.293	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.011	0.004	43.548	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.010	0.001	47.370	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.847	-0.895	49.565	-6.425	-6.425	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.009	-0.035	44.330	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.009	0.001	45.736	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.050	-0.028	47.255	0.033	0.033	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.754	0.861	44.152	7.031	7.031	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.897	0.957	45.286	6.402	6.402	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.824	-0.899	41.297	-7.737	-7.737	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.001	0.003	37.429	0.068	0.068	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.887	-0.964	37.494	-7.984	-7.984	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.898	-0.939	33.013	-9.130	-9.130	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.020	0.013	33.971	-0.246	-0.246	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.909	0.954	34.034	9.306	9.306	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.008	0.016	35.837	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.052	0.032	39.336	0.095	0.095	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.038	-0.041	34.003	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.020	-0.009	36.883	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.000	0.000	38.062	0.057	0.057	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.002	0.000	38.467	0.143	0.143	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.023	0.011	33.997	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.027	-0.024	37.752	0.022	0.022	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.062	0.046	40.562	0.122	0.122	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.011	-0.006	43.833	0.183	0.183	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.012	-0.008	41.989	0.038	0.038	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.706	-0.808	44.189	-6.829	-6.829	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.048	0.046	44.845	0.147	0.147	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.011	-0.012	45.909	0.018	0.018	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.060	0.021	46.548	0.064	0.064	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.097	0.043	50.129	0.067	0.067	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.771	-0.884	53.624	-5.718	-5.718	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.066	0.011	48.086	0.053	0.053	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.026	0.013	53.778	0.073	0.073	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.002	0.005	56.198	0.104	0.104	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.007	-0.006	55.298	0.194	0.194	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.029	-0.005	56.010	0.086	0.086	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.020	0.006	59.140	0.091	0.091	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.765	-0.863	61.722	-4.831	-4.831	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.800	0.902	60.538	5.389	5.389	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.041	-0.056	60.006	0.090	0.090	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.023	0.025	63.951	0.050	0.050	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.026	-0.022	61.686	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.027	0.022	62.948	0.088	0.088	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.000	0.005	63.669	-0.098	-0.098	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.840	0.910	57.019	5.622	5.622	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.836	0.907	62.720	4.646	4.646	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.021	-0.006	65.565	0.041	0.041	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.019	0.017	58.446	0.035	0.035	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.035	0.053	60.317	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.735	-0.800	53.861	-6.038	-6.038	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.012	-0.029	54.134	0.038	0.038	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.019	-0.003	48.061	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.000	-0.006	48.838	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.007	-0.030	49.391	-0.087	-0.087	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.812	-0.880	49.882	-6.188	-6.188	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.020	-0.016	46.031	-0.160	-0.160	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.023	-0.025	45.567	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.857	0.918	37.343	8.280	8.280	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.919	0.954	39.440	7.745	7.745	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.067	0.050	44.562	0.047	0.047	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.018	-0.012	43.311	0.129	0.129	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.846	-0.913	39.783	-8.163	-8.163	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.026	-0.010	42.174	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.024	0.012	45.162	0.021	0.021	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.018	-0.004	40.954	0.070	0.070	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.050	-0.015	40.960	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.837	0.905	42.800	6.524	6.524	0.000	0.000	0.000	0.000
184	A	185	MET	0	0.029	0.020	44.970	0.087	0.087	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.840	0.917	37.924	8.243	8.243	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.858	-0.914	42.945	-6.705	-6.705	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.012	-0.026	45.144	0.090	0.090	0.000	0.000	0.000	0.000
188	A	189	CYS	0	0.014	0.030	42.855	0.104	0.104	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.013	0.013	41.136	0.060	0.060	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.839	0.925	44.989	6.410	6.410	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.016	0.007	48.687	0.118	0.118	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.858	0.931	41.730	7.557	7.557	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.009	-0.001	47.305	0.009	0.009	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.006	0.008	48.620	0.091	0.091	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.005	0.009	49.971	0.116	0.116	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.036	-0.010	47.416	0.031	0.031	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.108	-0.065	50.022	0.075	0.075	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.005	0.003	53.044	0.108	0.108	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.029	-0.001	55.076	0.121	0.121	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.033	-0.053	56.979	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.974	0.961	58.929	5.294	5.294	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.019	0.024	59.965	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.805	-0.870	59.039	-5.317	-5.317	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.007	0.012	53.775	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.031	-0.011	56.940	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.046	0.026	59.086	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.040	-0.036	54.006	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.005	-0.023	53.817	-0.174	-0.174	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.863	-0.933	55.834	-5.391	-5.391	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.007	-0.002	56.794	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.068	-0.014	50.823	-0.085	-0.085	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.015	0.017	53.852	-0.137	-0.137	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.908	-0.945	55.765	-5.302	-5.302	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.917	-0.964	52.566	-6.208	-6.208	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.017	-0.014	49.825	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.059	0.017	53.070	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.905	0.970	55.486	5.504	5.504	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.001	0.004	49.494	0.004	0.004	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.031	0.009	52.088	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.016	-0.011	53.944	0.036	0.036	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.058	-0.019	54.275	0.055	0.055	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.093	-0.035	51.328	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.029	-0.014	52.179	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.015	0.029	55.866	0.073	0.073	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.006	-0.022	59.287	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.012	0.001	60.378	0.063	0.063	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.049	-0.006	63.078	0.038	0.038	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.921	-0.961	66.906	-4.663	-4.663	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.036	-0.031	68.889	0.045	0.045	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.010	-0.011	69.260	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.045	0.010	71.617	0.077	0.077	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.001	0.002	68.922	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.858	-0.899	72.127	-4.228	-4.228	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.044	-0.038	71.883	-0.097	-0.097	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.876	0.932	73.695	4.174	4.174	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.779	-0.880	73.800	-4.238	-4.238	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.804	0.888	70.589	4.554	4.554	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.902	-0.928	75.680	-4.074	-4.074	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.872	0.937	77.074	4.213	4.213	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.020	0.021	78.775	0.065	0.065	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.095	-0.079	77.626	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.870	-0.936	76.546	-4.015	-4.015	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.863	0.927	75.986	3.996	3.996	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.008	0.003	73.167	0.038	0.038	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.031	0.020	74.300	-0.077	-0.077	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.053	-0.021	75.783	0.055	0.055	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.015	-0.002	72.175	0.035	0.035	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.038	-0.002	70.084	-0.078	-0.078	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.009	-0.015	65.845	0.026	0.026	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.032	0.029	66.658	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.788	-0.879	68.524	-4.376	-4.376	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.010	-0.010	67.674	0.013	0.013	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.016	-0.039	65.182	0.010	0.010	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.939	0.964	68.076	4.691	4.691	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.907	-0.946	70.884	-4.247	-4.247	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.071	-0.035	71.549	0.022	0.022	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.022	-0.011	65.714	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.779	0.866	66.968	4.821	4.821	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.048	-0.030	68.857	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.101	-0.039	68.908	0.050	0.050	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.009	-0.006	60.183	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.021	0.016	65.497	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.001	-0.008	58.382	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.922	-0.948	61.718	-4.960	-4.960	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.877	-0.915	63.972	-4.804	-4.804	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.710	0.838	60.014	5.061	5.061	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.009	-0.002	58.001	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	269	CYS	0	-0.033	-0.009	52.659	-0.091	-0.091	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.006	0.005	53.757	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.006	-0.007	48.102	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.027	-0.017	46.711	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.715	-0.829	43.071	-7.664	-7.664	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.029	-0.015	41.961	0.097	0.097	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.751	0.822	39.035	7.737	7.737	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.031	0.015	40.589	0.164	0.164	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.009	-0.006	40.231	0.191	0.191	0.000	0.000	0.000	0.000
277	A	278	HIS	0	-0.066	-0.043	42.719	0.118	0.118	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.871	0.939	46.515	6.806	6.806	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.098	0.038	48.598	0.026	0.026	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.014	0.015	52.242	0.056	0.056	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.910	0.973	51.993	5.993	5.993	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.042	0.039	53.160	-0.080	-0.080	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.061	-0.039	47.963	-0.100	-0.100	0.000	0.000	0.000	0.000
284	A	285	THR	0	0.006	-0.011	49.547	0.102	0.102	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.021	0.002	43.989	-0.108	-0.108	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.853	-0.923	45.103	-6.920	-6.920	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.067	-0.085	45.170	-0.191	-0.191	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.007	0.027	44.974	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.010	0.000	47.756	0.150	0.150	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.025	-0.026	49.883	-0.069	-0.069	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.010	0.000	52.121	0.097	0.097	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.008	0.010	54.982	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.026	-0.014	56.647	0.094	0.094	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.006	0.009	57.454	0.093	0.093	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.831	0.897	57.353	5.429	5.429	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.959	0.979	53.717	5.738	5.738	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.009	-0.008	49.544	0.093	0.093	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.040	-0.003	51.662	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	300	TYR	0	-0.048	-0.046	46.365	0.049	0.049	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.058	0.036	51.912	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	302	ASN	0	-0.002	0.000	47.592	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.000	-0.020	51.121	0.113	0.113	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.001	0.020	50.477	-0.182	-0.182	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.017	-0.006	47.892	0.095	0.095	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.874	-0.949	50.619	-5.903	-5.903	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.043	0.018	53.779	0.104	0.104	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.009	0.004	50.277	0.083	0.083	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.788	0.903	49.520	6.503	6.503	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.873	0.929	54.995	5.675	5.675	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.007	0.020	57.229	0.113	0.113	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.008	-0.005	54.377	0.073	0.073	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.008	-0.009	57.812	0.073	0.073	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.032	-0.008	60.043	0.088	0.088	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.013	-0.007	60.465	0.088	0.088	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.043	-0.019	57.687	0.057	0.057	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.801	0.882	62.263	5.159	5.159	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.877	-0.922	65.374	-4.686	-4.686	0.000	0.000	0.000	0.000
318	A	319	GLY	0	-0.030	-0.010	65.640	0.053	0.053	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.841	-0.910	62.051	-5.107	-5.107	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.011	0.009	58.933	-0.065	-0.065	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.014	-0.004	55.032	0.003	0.003	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.002	0.002	50.357	-0.107	-0.107	0.000	0.000	0.000	0.000
323	A	324	PHE	0	-0.002	-0.019	48.073	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.051	0.022	47.553	-0.043	-0.043	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.058	-0.031	44.584	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.731	-0.828	37.498	-8.645	-8.645	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.014	-0.002	40.508	-0.101	-0.101	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.006	0.006	37.735	0.004	0.004	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.792	0.900	33.617	8.980	8.980	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.015	-0.002	35.487	0.366	0.366	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.081	0.035	38.937	0.270	0.270	0.000	0.000	0.000	0.000
332	A	333	ASN	0	0.002	0.010	39.639	-0.055	-0.055	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.027	0.015	41.778	0.120	0.120	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.890	0.939	39.154	8.187	8.187	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.008	-0.004	43.806	0.173	0.173	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.040	0.022	46.078	0.166	0.166	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.059	-0.021	44.987	0.144	0.144	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.059	0.025	43.641	-0.210	-0.210	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.794	-0.896	43.154	-6.894	-6.894	0.000	0.000	0.000	0.000
340	A	341	MET	0	0.026	0.036	38.800	-0.201	-0.201	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.088	-0.057	40.357	-0.297	-0.297	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.032	0.002	40.681	0.082	0.082	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.032	-0.043	35.930	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.855	-0.928	36.321	-8.148	-8.148	0.000	0.000	0.000	0.000
345	A	346	HIS	0	0.030	0.002	31.196	-0.074	-0.074	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.851	-0.937	31.056	-9.535	-9.535	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.063	-0.021	31.717	-0.179	-0.179	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.016	0.008	29.843	-0.173	-0.173	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.007	-0.019	26.285	-0.309	-0.309	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.013	0.026	26.547	-0.460	-0.460	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.064	-0.040	25.098	-0.208	-0.208	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.005	0.002	28.409	0.306	0.306	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.025	-0.016	28.824	-0.293	-0.293	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.914	0.954	32.101	8.572	8.572	0.000	0.000	0.000	0.000
355	A	356	ASN	0	-0.016	0.001	30.131	0.412	0.412	0.000	0.000	0.000	0.000
356	A	357	MET	0	0.004	0.023	29.968	0.030	0.030	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.047	0.026	34.135	0.301	0.301	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.853	0.908	37.020	7.075	7.075	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.004	0.016	38.886	-0.029	-0.029	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.862	-0.931	33.710	-9.298	-9.298	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.803	0.866	33.862	8.265	8.265	0.000	0.000	0.000	0.000
362	A	363	LEU	0	0.008	0.020	34.574	-0.132	-0.132	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.090	-0.059	33.911	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.071	-0.050	29.358	-0.169	-0.169	0.000	0.000	0.000	0.000
365	A	366	GLY	0	-0.010	0.009	30.086	-0.355	-0.355	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.916	-0.941	30.843	-10.173	-10.173	0.000	0.000	0.000	0.000
367	A	368	SER	0	-0.100	-0.086	32.156	0.220	0.220	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.028	0.016	35.621	0.014	0.014	0.000	0.000	0.000	0.000
369	A	370	MET	0	-0.029	-0.001	38.579	0.011	0.011	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.002	-0.006	37.994	0.070	0.070	0.000	0.000	0.000	0.000
371	A	372	HIS	0	-0.015	-0.026	41.302	-0.037	-0.037	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.025	0.014	44.487	0.021	0.021	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.083	-0.022	46.444	0.012	0.012	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.059	0.022	50.732	0.024	0.024	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.026	-0.013	50.643	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	377	THR	0	-0.014	-0.033	55.343	0.072	0.072	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.013	0.000	57.324	0.123	0.123	0.000	0.000	0.000	0.000
378	A	379	VAL	0	0.002	0.008	56.335	-0.136	-0.136	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.011	-0.005	56.853	0.102	0.102	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.768	-0.866	56.998	-5.267	-5.267	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.892	0.943	52.761	5.965	5.965	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.932	-0.962	58.989	-5.192	-5.192	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.888	-0.947	61.139	-5.282	-5.282	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.135	-0.082	63.058	0.152	0.152	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.895	-0.935	59.100	-5.449	-5.449	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.037	0.027	60.064	0.075	0.075	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.039	-0.013	55.717	-0.110	-0.110	0.000	0.000	0.000	0.000
388	A	389	PHE	0	0.037	0.016	54.537	0.083	0.083	0.000	0.000	0.000	0.000
389	A	390	THR	0	-0.005	-0.009	53.194	-0.115	-0.115	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.804	0.901	51.819	5.633	5.633	0.000	0.000	0.000	0.000
391	A	392	TRP	0	0.004	-0.007	51.426	0.168	0.168	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.809	0.883	52.491	5.529	5.529	0.000	0.000	0.000	0.000
393	A	394	VAL	0	0.004	-0.010	50.048	0.045	0.045	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.780	-0.881	52.972	-5.654	-5.654	0.000	0.000	0.000	0.000
395	A	396	ASN	0	0.036	0.007	46.760	-0.065	-0.065	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.001	0.001	49.267	0.107	0.107	0.000	0.000	0.000	0.000
397	A	398	TRP	0	-0.021	-0.016	42.714	-0.101	-0.101	0.000	0.000	0.000	0.000
398	A	399	GLY	0	-0.002	-0.003	49.133	-0.046	-0.046	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.933	-0.975	51.530	-5.695	-5.695	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.945	-0.971	49.597	-6.233	-6.233	0.000	0.000	0.000	0.000
401	A	402	HIS	0	-0.010	0.005	43.656	-0.184	-0.184	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.028	0.007	47.599	0.129	0.129	0.000	0.000	0.000	0.000
403	A	404	HIS	0	-0.062	-0.024	49.141	0.176	0.176	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.935	0.960	52.759	5.819	5.819	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.073	0.030	50.996	0.092	0.092	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.046	-0.019	51.715	-0.038	-0.038	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.054	-0.026	46.899	-0.125	-0.125	0.000	0.000	0.000	0.000
408	A	409	CYS	0	-0.061	-0.017	49.714	0.155	0.155	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.016	0.010	47.041	-0.183	-0.183	0.000	0.000	0.000	0.000
410	A	411	THR	0	0.075	0.017	46.441	0.115	0.115	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.760	-0.876	48.446	-6.317	-6.317	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.889	-0.945	44.944	-7.115	-7.115	0.000	0.000	0.000	0.000
413	A	414	TRP	0	-0.016	-0.027	41.484	-0.031	-0.031	0.000	0.000	0.000	0.000
414	A	415	PHE	0	0.020	0.005	44.993	-0.104	-0.104	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.027	-0.031	45.873	0.044	0.044	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.828	-0.892	40.717	-8.011	-8.011	0.000	0.000	0.000	0.000
417	A	418	TYR	0	0.003	-0.012	37.129	-0.252	-0.252	0.000	0.000	0.000	0.000
418	A	419	VAL	0	0.009	0.024	42.700	-0.009	-0.009	0.000	0.000	0.000	0.000
419	A	420	TYR	0	-0.018	-0.020	39.217	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	421	GLU	0	0.003	-0.018	46.067	0.008	0.008	0.000	0.000	0.000	0.000
421	A	422	VAL	0	-0.021	-0.009	49.398	-0.023	-0.023	0.000	0.000	0.000	0.000
422	A	423	VAL	0	-0.006	0.006	52.957	0.017	0.017	0.000	0.000	0.000	0.000
423	A	424	VAL	0	0.028	0.012	56.090	0.031	0.031	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.798	-0.891	59.568	-4.920	-4.920	0.000	0.000	0.000	0.000
425	A	426	ARG	1	1.000	0.981	63.237	4.842	4.842	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.822	0.916	64.306	4.783	4.783	0.000	0.000	0.000	0.000
427	A	428	HIS	0	-0.016	-0.005	62.913	0.045	0.045	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.046	-0.027	60.654	-0.068	-0.068	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.002	0.008	61.887	0.060	0.060	0.000	0.000	0.000	0.000
430	A	431	GLU	-1	-0.851	-0.932	63.721	-4.849	-4.849	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.934	-0.975	62.863	-5.049	-5.049	0.000	0.000	0.000	0.000
432	A	433	VAL	0	-0.049	-0.026	58.231	-0.091	-0.091	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.013	-0.005	60.031	-0.097	-0.097	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.075	0.035	62.120	-0.038	-0.038	0.000	0.000	0.000	0.000
435	A	436	VAL	0	-0.094	-0.035	55.982	-0.051	-0.051	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.040	-0.038	58.344	-0.093	-0.093	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.963	-0.965	59.719	-4.947	-4.947	0.000	0.000	0.000	0.000
438	A	439	GLN	0	-0.077	-0.045	56.280	-0.080	-0.080	0.000	0.000	0.000	0.000
439	A	440	GLU	-1	-0.885	-0.950	55.455	-5.693	-5.693	0.000	0.000	0.000	0.000
440	A	441	PRO	0	-0.085	-0.042	53.101	-0.082	-0.082	0.000	0.000	0.000	0.000
441	A	442	ILE	0	-0.027	-0.015	48.059	-0.046	-0.046	0.000	0.000	0.000	0.000
442	A	443	ILE	0	-0.009	-0.007	46.976	-0.053	-0.053	0.000	0.000	0.000	0.000
443	A	444	LEU	0	0.002	0.011	43.623	-0.124	-0.124	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.016	0.000	40.174	0.087	0.087	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.062	0.013	41.560	-0.070	-0.070	0.000	0.000	0.000	0.000
446	A	447	TRP	0	-0.055	-0.023	36.807	-0.038	-0.038	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.766	-0.858	37.855	-8.039	-8.039	0.000	0.000	0.000	0.000
448	A	449	PRO	0	-0.005	0.002	37.410	0.073	0.073	0.000	0.000	0.000	0.000
449	A	450	MET	0	-0.025	0.001	39.326	0.021	0.021	0.000	0.000	0.000	0.000
450	A	451	GLY	0	0.055	0.031	42.047	0.176	0.176	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.055	-0.027	42.955	0.166	0.166	0.000	0.000	0.000	0.000
452	A	453	LEU	0	-0.052	-0.005	42.926	-0.168	-0.168	0.000	0.000	0.000	0.000
453	A	454	ALA	-1	-0.740	-0.832	42.348	-6.823	-6.823	0.000	0.000	0.000	0.000

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