FMO DATABASE

FMODB ID: Y9KV2

Calculation Name: 2EX2-A-Xray547

Preferred Name: Bacterial penicillin-binding protein

Target Type: PROTEIN FAMILY

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EX2

Chain ID: A

ChEMBL ID: CHEMBL2354204

UniProt ID: P24228

Base Structure: X-ray

Registration Date: 2025-10-04

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	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7906337.481692
FMO2-HF: Nuclear repulsion	7731858.042968
FMO2-HF: Total energy	-174479.438724
FMO2-MP2: Total energy	-174986.286457

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:22:ASN)

Summations of interaction energy for fragment #1(A:22:ASN)

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.
-49.927	-42.398	14.431	-9.494	-12.464	-0.098

Interaction energy analysis for fragmet #1(A:22:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.912

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	24	ASP	-1	-0.784	-0.882	3.855	-33.953	-32.275	-0.013	-0.651	-1.015	-0.001
4	A	25	GLU	-1	-0.885	-0.949	2.270	-48.230	-48.669	3.404	-1.002	-1.962	-0.007
5	A	26	TYR	0	-0.067	-0.053	2.149	-3.869	0.562	5.468	-3.712	-6.186	-0.042
29	A	50	ILE	0	-0.026	-0.021	4.561	-3.889	-3.830	-0.001	-0.002	-0.055	0.000
449	A	472	ASP	-1	-0.854	-0.892	2.158	-107.908	-106.108	5.573	-4.127	-3.246	-0.048
6	A	27	ILE	0	0.009	0.004	5.593	6.408	6.408	0.000	0.000	0.000	0.000
7	A	28	THR	0	-0.041	-0.028	7.472	4.635	4.635	0.000	0.000	0.000	0.000
8	A	29	GLN	0	-0.016	-0.008	8.152	4.149	4.149	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.053	-0.023	10.794	2.183	2.183	0.000	0.000	0.000	0.000
10	A	31	PRO	0	0.003	-0.001	13.221	0.389	0.389	0.000	0.000	0.000	0.000
11	A	32	ALA	0	0.028	0.013	16.079	-0.746	-0.746	0.000	0.000	0.000	0.000
12	A	33	GLY	0	0.017	0.009	16.513	0.877	0.877	0.000	0.000	0.000	0.000
13	A	34	ALA	0	-0.076	-0.022	15.033	0.518	0.518	0.000	0.000	0.000	0.000
14	A	35	ASN	0	-0.014	-0.006	14.630	-1.261	-1.261	0.000	0.000	0.000	0.000
15	A	36	LEU	0	-0.022	-0.021	8.647	0.159	0.159	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.028	0.016	12.796	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	38	LEU	0	-0.037	-0.026	6.946	0.354	0.354	0.000	0.000	0.000	0.000
18	A	39	MET	0	0.000	0.017	11.053	0.156	0.156	0.000	0.000	0.000	0.000
19	A	40	VAL	0	-0.001	-0.005	8.486	0.745	0.745	0.000	0.000	0.000	0.000
20	A	41	GLN	0	-0.001	-0.015	11.224	-1.134	-1.134	0.000	0.000	0.000	0.000
21	A	42	LYS	1	0.999	1.020	13.949	17.018	17.018	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.009	-0.004	16.155	0.562	0.562	0.000	0.000	0.000	0.000
23	A	44	GLY	0	0.021	0.011	19.606	0.232	0.232	0.000	0.000	0.000	0.000
24	A	45	ALA	0	-0.046	-0.006	17.698	0.407	0.407	0.000	0.000	0.000	0.000
25	A	46	SER	0	0.011	0.000	19.571	-0.340	-0.340	0.000	0.000	0.000	0.000
26	A	47	ALA	0	0.016	0.011	16.128	0.101	0.101	0.000	0.000	0.000	0.000
27	A	48	PRO	0	-0.036	-0.019	11.755	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.003	0.004	9.802	0.209	0.209	0.000	0.000	0.000	0.000
30	A	51	ASP	-1	-0.833	-0.886	8.098	-19.797	-19.797	0.000	0.000	0.000	0.000
31	A	52	TYR	0	-0.028	-0.039	7.510	-1.346	-1.346	0.000	0.000	0.000	0.000
32	A	53	HIS	0	0.048	0.021	9.713	1.888	1.888	0.000	0.000	0.000	0.000
33	A	54	SER	0	-0.036	-0.052	13.222	1.726	1.726	0.000	0.000	0.000	0.000
34	A	55	GLN	0	0.039	0.004	14.544	1.237	1.237	0.000	0.000	0.000	0.000
35	A	56	GLN	0	-0.014	0.002	16.598	1.674	1.674	0.000	0.000	0.000	0.000
36	A	57	MET	0	-0.044	-0.015	18.598	-0.491	-0.491	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.020	0.005	18.764	-0.197	-0.197	0.000	0.000	0.000	0.000
38	A	59	LEU	0	0.025	0.019	20.893	0.535	0.535	0.000	0.000	0.000	0.000
39	A	60	PRO	0	0.041	0.043	21.493	-0.669	-0.669	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.041	0.039	22.194	-0.485	-0.485	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.008	-0.010	24.512	0.313	0.313	0.000	0.000	0.000	0.000
42	A	63	THR	0	-0.031	-0.031	19.576	0.107	0.107	0.000	0.000	0.000	0.000
43	A	64	GLN	0	0.032	0.022	23.035	-0.363	-0.363	0.000	0.000	0.000	0.000
44	A	65	LYS	1	0.774	0.868	26.014	11.476	11.476	0.000	0.000	0.000	0.000
45	A	66	VAL	0	-0.005	0.005	22.565	0.342	0.342	0.000	0.000	0.000	0.000
46	A	67	ILE	0	0.042	0.019	24.906	0.278	0.278	0.000	0.000	0.000	0.000
47	A	68	THR	0	-0.059	-0.037	27.642	0.353	0.353	0.000	0.000	0.000	0.000
48	A	69	ALA	0	0.029	0.008	28.877	0.362	0.362	0.000	0.000	0.000	0.000
49	A	70	LEU	0	0.003	0.015	27.510	0.266	0.266	0.000	0.000	0.000	0.000
50	A	71	ALA	0	0.015	-0.003	30.464	0.314	0.314	0.000	0.000	0.000	0.000
51	A	72	ALA	0	0.002	-0.002	33.126	0.332	0.332	0.000	0.000	0.000	0.000
52	A	73	LEU	0	-0.011	-0.015	31.694	0.275	0.275	0.000	0.000	0.000	0.000
53	A	74	ILE	0	-0.011	-0.003	32.083	0.208	0.208	0.000	0.000	0.000	0.000
54	A	75	GLN	0	-0.019	-0.001	36.097	0.146	0.146	0.000	0.000	0.000	0.000
55	A	76	LEU	0	-0.053	-0.024	38.483	0.235	0.235	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.072	0.055	38.576	0.200	0.200	0.000	0.000	0.000	0.000
57	A	78	PRO	0	-0.014	-0.026	37.133	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	79	ASP	-1	-0.883	-0.953	38.636	-7.690	-7.690	0.000	0.000	0.000	0.000
59	A	80	PHE	0	-0.013	-0.001	41.022	0.190	0.190	0.000	0.000	0.000	0.000
60	A	81	ARG	1	0.898	0.925	42.341	6.977	6.977	0.000	0.000	0.000	0.000
61	A	82	PHE	0	-0.001	0.017	39.633	0.105	0.105	0.000	0.000	0.000	0.000
62	A	83	THR	0	0.003	-0.003	45.346	0.092	0.092	0.000	0.000	0.000	0.000
63	A	84	THR	0	-0.020	-0.007	49.182	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.003	-0.029	51.684	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.048	-0.008	55.483	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.744	-0.837	57.071	-5.658	-5.658	0.000	0.000	0.000	0.000
67	A	88	THR	0	0.003	-0.002	61.036	0.046	0.046	0.000	0.000	0.000	0.000
68	A	89	LYS	1	0.876	0.940	60.926	5.294	5.294	0.000	0.000	0.000	0.000
69	A	90	GLY	0	0.066	0.028	66.502	0.038	0.038	0.000	0.000	0.000	0.000
70	A	91	ASN	0	0.002	0.015	70.062	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.005	-0.002	70.097	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	93	GLU	-1	-0.897	-0.949	73.198	-4.177	-4.177	0.000	0.000	0.000	0.000
73	A	94	ASN	0	-0.040	-0.033	76.858	0.006	0.006	0.000	0.000	0.000	0.000
74	A	95	GLY	0	0.053	0.031	73.487	0.001	0.001	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.017	-0.008	72.682	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	97	LEU	0	-0.035	-0.010	66.721	0.016	0.016	0.000	0.000	0.000	0.000
77	A	98	LYS	1	0.847	0.912	71.194	4.266	4.266	0.000	0.000	0.000	0.000
78	A	99	GLY	0	0.068	0.032	69.942	0.013	0.013	0.000	0.000	0.000	0.000
79	A	100	ASP	-1	-0.840	-0.908	64.864	-4.933	-4.933	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.022	-0.010	61.958	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	102	VAL	0	-0.015	-0.009	58.216	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	103	ALA	0	0.001	-0.003	56.629	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	104	ARG	1	0.791	0.882	52.978	5.764	5.764	0.000	0.000	0.000	0.000
84	A	105	PHE	0	-0.011	-0.011	49.732	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	106	GLY	0	0.055	0.026	48.355	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	107	ALA	0	-0.006	-0.015	43.580	-0.151	-0.151	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.778	-0.878	43.322	-7.477	-7.477	0.000	0.000	0.000	0.000
88	A	109	PRO	0	-0.028	-0.006	39.643	0.068	0.068	0.000	0.000	0.000	0.000
89	A	110	THR	0	-0.134	-0.101	40.983	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	111	LEU	0	0.002	0.024	43.432	0.110	0.110	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.897	0.940	44.913	7.100	7.100	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.933	0.960	48.957	6.229	6.229	0.000	0.000	0.000	0.000
93	A	114	GLN	0	0.005	-0.004	51.550	0.200	0.200	0.000	0.000	0.000	0.000
94	A	115	ASP	-1	-0.818	-0.900	49.230	-6.532	-6.532	0.000	0.000	0.000	0.000
95	A	116	ILE	0	0.023	0.011	52.335	0.109	0.109	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.954	0.987	55.078	5.643	5.643	0.000	0.000	0.000	0.000
97	A	118	ASN	0	0.000	-0.002	54.388	0.198	0.198	0.000	0.000	0.000	0.000
98	A	119	MET	0	-0.018	0.016	53.169	0.097	0.097	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.035	0.015	58.133	0.106	0.106	0.000	0.000	0.000	0.000
100	A	121	ALA	0	-0.014	-0.009	60.630	0.112	0.112	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.057	-0.038	59.859	0.090	0.090	0.000	0.000	0.000	0.000
102	A	123	LEU	0	0.025	0.017	62.243	0.074	0.074	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.872	0.948	64.053	4.798	4.798	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.906	0.954	64.688	5.017	5.017	0.000	0.000	0.000	0.000
105	A	126	SER	0	-0.081	-0.053	65.607	0.056	0.056	0.000	0.000	0.000	0.000
106	A	127	GLY	0	0.031	0.022	67.603	0.056	0.056	0.000	0.000	0.000	0.000
107	A	128	VAL	0	-0.051	-0.012	67.515	0.068	0.068	0.000	0.000	0.000	0.000
108	A	129	ASN	0	0.012	-0.011	68.990	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	130	GLN	0	0.001	0.004	71.081	0.020	0.020	0.000	0.000	0.000	0.000
110	A	131	ILE	0	-0.020	-0.009	65.510	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	132	ASP	-1	-0.852	-0.913	69.816	-4.374	-4.374	0.000	0.000	0.000	0.000
112	A	133	GLY	0	0.061	0.031	69.340	0.024	0.024	0.000	0.000	0.000	0.000
113	A	134	ASN	0	-0.065	-0.044	64.949	0.000	0.000	0.000	0.000	0.000	0.000
114	A	135	VAL	0	-0.012	0.000	60.685	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	136	LEU	0	-0.002	0.000	60.404	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	137	ILE	0	-0.008	-0.009	54.207	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.734	-0.811	54.398	-5.969	-5.969	0.000	0.000	0.000	0.000
118	A	139	THR	0	0.022	-0.005	50.312	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.060	-0.049	50.221	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	141	ILE	0	0.012	0.025	46.933	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	142	PHE	0	-0.035	-0.026	42.424	-0.184	-0.184	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.019	0.008	46.194	0.176	0.176	0.000	0.000	0.000	0.000
123	A	144	SER	0	-0.029	-0.022	44.829	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	145	HIS	0	0.048	0.029	43.364	0.028	0.028	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.796	-0.889	43.234	-7.236	-7.236	0.000	0.000	0.000	0.000
126	A	147	LYS	1	0.935	0.948	39.916	7.337	7.337	0.000	0.000	0.000	0.000
127	A	148	ALA	0	0.047	0.040	35.632	0.129	0.129	0.000	0.000	0.000	0.000
128	A	149	PRO	0	-0.029	-0.004	36.148	0.007	0.007	0.000	0.000	0.000	0.000
129	A	150	GLY	0	0.077	0.038	33.808	-0.270	-0.270	0.000	0.000	0.000	0.000
130	A	151	TRP	0	-0.046	-0.037	33.149	-0.178	-0.178	0.000	0.000	0.000	0.000
131	A	152	PRO	0	0.008	0.015	32.516	0.210	0.210	0.000	0.000	0.000	0.000
132	A	153	TRP	0	0.056	0.008	35.328	0.099	0.099	0.000	0.000	0.000	0.000
133	A	154	ASN	0	0.001	0.009	34.521	0.174	0.174	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.836	-0.925	33.553	-9.639	-9.639	0.000	0.000	0.000	0.000
135	A	156	MET	0	-0.035	0.002	36.973	0.043	0.043	0.000	0.000	0.000	0.000
136	A	157	THR	0	0.042	0.024	39.865	0.104	0.104	0.000	0.000	0.000	0.000
137	A	158	GLN	0	0.027	0.009	34.873	0.117	0.117	0.000	0.000	0.000	0.000
138	A	159	CYS	0	-0.061	-0.021	38.485	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.025	0.001	32.976	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	161	SER	0	-0.010	-0.013	34.797	-0.338	-0.338	0.000	0.000	0.000	0.000
141	A	162	ALA	0	0.034	0.024	36.692	0.170	0.170	0.000	0.000	0.000	0.000
142	A	163	PRO	0	0.008	0.002	39.909	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	164	PRO	0	-0.012	0.016	38.251	0.184	0.184	0.000	0.000	0.000	0.000
144	A	165	ALA	0	-0.025	-0.010	41.320	0.016	0.016	0.000	0.000	0.000	0.000
145	A	166	ALA	0	0.007	0.010	44.763	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	167	ALA	0	0.008	0.004	46.958	0.048	0.048	0.000	0.000	0.000	0.000
147	A	168	ILE	0	-0.008	-0.003	42.436	-0.101	-0.101	0.000	0.000	0.000	0.000
148	A	169	VAL	0	0.004	-0.005	46.604	0.112	0.112	0.000	0.000	0.000	0.000
149	A	170	ASP	-1	-0.819	-0.929	45.503	-6.876	-6.876	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.818	0.864	36.452	8.533	8.533	0.000	0.000	0.000	0.000
151	A	172	ASN	0	-0.011	0.001	42.261	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	174	PHE	0	0.018	0.014	44.033	0.154	0.154	0.000	0.000	0.000	0.000
153	A	175	SER	0	0.009	0.002	45.246	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	176	VAL	0	0.031	0.001	46.536	0.197	0.197	0.000	0.000	0.000	0.000
155	A	177	SER	0	-0.059	-0.024	47.111	-0.157	-0.157	0.000	0.000	0.000	0.000
156	A	178	LEU	0	0.017	0.017	47.808	0.171	0.171	0.000	0.000	0.000	0.000
157	A	179	TYR	0	0.024	0.003	49.480	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	180	SER	0	0.037	0.031	51.005	0.030	0.030	0.000	0.000	0.000	0.000
159	A	181	ALA	0	0.036	0.022	52.743	0.060	0.060	0.000	0.000	0.000	0.000
160	A	182	PRO	0	0.034	0.001	55.991	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.928	0.986	58.258	5.193	5.193	0.000	0.000	0.000	0.000
162	A	184	PRO	0	-0.015	-0.022	55.870	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	185	GLY	0	-0.014	-0.006	56.254	0.119	0.119	0.000	0.000	0.000	0.000
164	A	186	ASP	-1	-0.863	-0.933	57.899	-5.363	-5.363	0.000	0.000	0.000	0.000
165	A	187	MET	0	-0.017	-0.002	56.039	-0.159	-0.159	0.000	0.000	0.000	0.000
166	A	188	ALA	0	-0.005	0.009	52.294	0.056	0.056	0.000	0.000	0.000	0.000
167	A	189	PHE	0	-0.001	0.011	54.300	0.020	0.020	0.000	0.000	0.000	0.000
168	A	190	ILE	0	0.020	0.008	51.607	-0.134	-0.134	0.000	0.000	0.000	0.000
169	A	191	ARG	1	0.905	0.965	52.612	6.012	6.012	0.000	0.000	0.000	0.000
170	A	192	VAL	0	0.067	0.018	51.176	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.006	0.014	52.110	0.131	0.131	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.016	-0.007	53.874	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	195	TYR	0	0.016	0.009	49.605	0.091	0.091	0.000	0.000	0.000	0.000
174	A	196	TYR	0	-0.026	-0.010	47.956	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	197	PRO	0	-0.038	-0.001	52.799	0.061	0.061	0.000	0.000	0.000	0.000
176	A	198	VAL	0	0.000	-0.006	50.173	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	199	THR	0	-0.064	-0.030	53.572	0.145	0.145	0.000	0.000	0.000	0.000
178	A	200	MET	0	-0.006	0.012	49.533	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	201	PHE	0	0.007	0.001	53.709	0.146	0.146	0.000	0.000	0.000	0.000
180	A	202	SER	0	-0.037	-0.041	53.252	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	203	GLN	0	-0.014	-0.018	53.349	0.070	0.070	0.000	0.000	0.000	0.000
182	A	204	VAL	0	-0.015	0.016	49.698	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	205	ARG	1	0.862	0.880	52.199	6.278	6.278	0.000	0.000	0.000	0.000
184	A	206	THR	0	-0.007	0.000	51.907	-0.194	-0.194	0.000	0.000	0.000	0.000
185	A	207	LEU	0	0.003	-0.003	48.445	0.127	0.127	0.000	0.000	0.000	0.000
186	A	208	PRO	0	-0.013	-0.027	51.936	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	209	ARG	1	0.896	0.928	49.282	5.958	5.958	0.000	0.000	0.000	0.000
188	A	210	GLY	0	0.033	0.031	47.429	-0.160	-0.160	0.000	0.000	0.000	0.000
189	A	211	SER	0	-0.042	-0.016	48.474	0.057	0.057	0.000	0.000	0.000	0.000
190	A	212	ALA	0	0.079	0.034	47.871	-0.141	-0.141	0.000	0.000	0.000	0.000
191	A	213	GLU	-1	-0.791	-0.867	47.453	-6.365	-6.365	0.000	0.000	0.000	0.000
192	A	214	ALA	0	-0.035	-0.024	45.270	-0.092	-0.092	0.000	0.000	0.000	0.000
193	A	215	GLN	0	-0.044	-0.001	40.496	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	216	TYR	0	0.016	-0.006	39.540	-0.164	-0.164	0.000	0.000	0.000	0.000
195	A	217	CYS	0	-0.143	-0.055	44.042	0.331	0.331	0.000	0.000	0.000	0.000
196	A	218	GLU	-1	-0.844	-0.918	40.842	-8.084	-8.084	0.000	0.000	0.000	0.000
197	A	219	LEU	0	-0.072	-0.036	43.433	0.240	0.240	0.000	0.000	0.000	0.000
198	A	220	ASP	-1	-0.873	-0.927	43.589	-7.652	-7.652	0.000	0.000	0.000	0.000
199	A	221	VAL	0	-0.069	-0.048	43.464	0.169	0.169	0.000	0.000	0.000	0.000
200	A	222	VAL	0	0.013	0.010	45.596	-0.120	-0.120	0.000	0.000	0.000	0.000
201	A	223	PRO	0	-0.020	-0.012	45.755	0.141	0.141	0.000	0.000	0.000	0.000
202	A	224	GLY	0	0.029	0.007	48.819	0.040	0.040	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.912	-0.953	51.875	-6.089	-6.089	0.000	0.000	0.000	0.000
204	A	226	LEU	0	-0.019	-0.017	53.787	0.047	0.047	0.000	0.000	0.000	0.000
205	A	227	ASN	0	-0.022	-0.007	50.029	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	228	ARG	1	0.952	0.974	52.091	5.838	5.838	0.000	0.000	0.000	0.000
207	A	229	PHE	0	0.002	-0.015	46.432	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	230	THR	0	-0.004	0.005	50.959	0.164	0.164	0.000	0.000	0.000	0.000
209	A	231	LEU	0	-0.001	0.006	47.590	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	232	THR	0	0.024	-0.004	48.769	0.146	0.146	0.000	0.000	0.000	0.000
211	A	233	GLY	0	0.074	0.052	48.381	-0.146	-0.146	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.025	0.002	46.685	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	236	PRO	0	0.011	0.012	45.534	0.176	0.176	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.030	-0.019	48.616	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	238	ARG	1	0.864	0.928	43.532	7.126	7.126	0.000	0.000	0.000	0.000
216	A	239	SER	0	0.007	0.004	49.356	0.083	0.083	0.000	0.000	0.000	0.000
217	A	240	GLU	-1	-0.876	-0.922	46.844	-6.715	-6.715	0.000	0.000	0.000	0.000
218	A	241	PRO	0	-0.016	-0.007	48.536	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	242	LEU	0	-0.012	-0.012	42.370	-0.155	-0.155	0.000	0.000	0.000	0.000
220	A	243	PRO	0	-0.029	-0.002	42.547	0.117	0.117	0.000	0.000	0.000	0.000
221	A	244	LEU	0	0.000	-0.006	42.743	-0.175	-0.175	0.000	0.000	0.000	0.000
222	A	245	ALA	0	-0.002	-0.019	41.141	0.132	0.132	0.000	0.000	0.000	0.000
223	A	246	PHE	0	0.013	0.006	41.847	-0.143	-0.143	0.000	0.000	0.000	0.000
224	A	247	ALA	0	-0.009	0.001	41.211	0.082	0.082	0.000	0.000	0.000	0.000
225	A	248	VAL	0	-0.024	-0.012	43.297	0.127	0.127	0.000	0.000	0.000	0.000
226	A	249	GLN	0	-0.068	-0.053	43.277	-0.145	-0.145	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.830	-0.882	47.005	-6.279	-6.279	0.000	0.000	0.000	0.000
228	A	251	GLY	0	0.056	0.020	48.283	0.088	0.088	0.000	0.000	0.000	0.000
229	A	252	ALA	0	-0.013	-0.003	49.105	0.063	0.063	0.000	0.000	0.000	0.000
230	A	253	SER	0	-0.003	-0.039	52.400	0.155	0.155	0.000	0.000	0.000	0.000
231	A	254	TYR	0	-0.026	-0.006	48.534	0.127	0.127	0.000	0.000	0.000	0.000
232	A	255	ALA	0	0.026	0.007	51.276	0.078	0.078	0.000	0.000	0.000	0.000
233	A	256	GLY	0	0.033	0.010	53.115	0.092	0.092	0.000	0.000	0.000	0.000
234	A	257	ALA	0	-0.023	-0.011	56.052	0.129	0.129	0.000	0.000	0.000	0.000
235	A	258	ILE	0	-0.007	-0.008	51.832	0.082	0.082	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.005	0.004	56.141	0.073	0.073	0.000	0.000	0.000	0.000
237	A	260	LYS	1	0.955	0.983	58.257	5.289	5.289	0.000	0.000	0.000	0.000
238	A	261	TYR	0	-0.030	-0.007	58.526	0.131	0.131	0.000	0.000	0.000	0.000
239	A	262	GLU	-1	-0.828	-0.949	57.230	-5.592	-5.592	0.000	0.000	0.000	0.000
240	A	263	LEU	0	-0.013	-0.002	60.548	0.070	0.070	0.000	0.000	0.000	0.000
241	A	264	LYS	1	0.927	0.972	63.446	5.006	5.006	0.000	0.000	0.000	0.000
242	A	265	GLN	0	-0.034	-0.012	61.926	0.115	0.115	0.000	0.000	0.000	0.000
243	A	266	ALA	0	-0.028	-0.004	63.752	0.046	0.046	0.000	0.000	0.000	0.000
244	A	267	GLY	0	0.000	-0.003	65.629	0.067	0.067	0.000	0.000	0.000	0.000
245	A	268	ILE	0	-0.051	-0.019	65.190	0.065	0.065	0.000	0.000	0.000	0.000
246	A	269	THR	0	-0.021	-0.012	68.046	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	270	TRP	0	-0.024	-0.026	64.843	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	271	SER	0	-0.012	-0.001	70.062	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	272	GLY	0	0.036	0.043	68.837	0.026	0.026	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.070	-0.055	65.351	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	274	LEU	0	-0.033	-0.019	59.515	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	275	LEU	0	0.022	0.023	60.689	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	276	ARG	1	0.899	0.950	49.432	6.313	6.313	0.000	0.000	0.000	0.000
254	A	277	GLN	0	-0.018	-0.028	56.721	0.152	0.152	0.000	0.000	0.000	0.000
255	A	278	THR	0	-0.002	-0.031	53.477	-0.079	-0.079	0.000	0.000	0.000	0.000
256	A	279	GLN	0	0.013	0.024	53.783	-0.163	-0.163	0.000	0.000	0.000	0.000
257	A	280	VAL	0	0.040	0.019	52.888	0.033	0.033	0.000	0.000	0.000	0.000
258	A	281	ASN	0	-0.075	-0.061	55.710	0.158	0.158	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.837	-0.913	57.844	-5.556	-5.556	0.000	0.000	0.000	0.000
260	A	283	PRO	0	-0.034	-0.010	57.654	0.029	0.029	0.000	0.000	0.000	0.000
261	A	284	GLY	0	-0.001	-0.015	59.538	0.102	0.102	0.000	0.000	0.000	0.000
262	A	285	THR	0	0.001	0.003	61.541	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	286	VAL	0	-0.022	-0.016	57.617	0.004	0.004	0.000	0.000	0.000	0.000
264	A	287	VAL	0	-0.008	0.002	60.688	0.041	0.041	0.000	0.000	0.000	0.000
265	A	288	ALA	0	-0.020	-0.006	58.797	0.010	0.010	0.000	0.000	0.000	0.000
266	A	289	SER	0	-0.023	-0.014	54.264	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.854	0.924	47.188	6.844	6.844	0.000	0.000	0.000	0.000
268	A	291	GLN	0	0.041	0.014	47.986	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.011	0.015	43.177	0.026	0.026	0.000	0.000	0.000	0.000
270	A	293	ALA	0	-0.014	-0.001	41.266	0.123	0.123	0.000	0.000	0.000	0.000
271	A	294	PRO	0	0.047	0.036	40.429	0.032	0.032	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.020	0.028	36.956	-0.211	-0.211	0.000	0.000	0.000	0.000
273	A	296	HIS	0	-0.025	-0.014	32.841	-0.120	-0.120	0.000	0.000	0.000	0.000
274	A	297	ASP	-1	-0.831	-0.923	34.912	-8.609	-8.609	0.000	0.000	0.000	0.000
275	A	298	LEU	0	-0.040	-0.023	35.776	-0.230	-0.230	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.016	0.006	32.207	-0.307	-0.307	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.971	0.995	30.904	9.678	9.678	0.000	0.000	0.000	0.000
278	A	301	ILE	0	-0.029	-0.015	31.118	-0.339	-0.339	0.000	0.000	0.000	0.000
279	A	302	MET	0	-0.064	-0.017	29.787	-0.222	-0.222	0.000	0.000	0.000	0.000
280	A	303	LEU	0	-0.024	-0.010	26.040	-0.442	-0.442	0.000	0.000	0.000	0.000
281	A	304	LYS	1	0.800	0.875	26.453	11.520	11.520	0.000	0.000	0.000	0.000
282	A	305	LYS	1	0.943	0.942	27.544	9.495	9.495	0.000	0.000	0.000	0.000
283	A	306	SER	0	0.011	0.021	26.966	-0.178	-0.178	0.000	0.000	0.000	0.000
284	A	307	ASP	-1	-0.766	-0.849	28.842	-9.062	-9.062	0.000	0.000	0.000	0.000
285	A	308	ASN	0	0.069	0.010	31.124	-0.367	-0.367	0.000	0.000	0.000	0.000
286	A	309	MET	0	0.013	0.033	33.437	0.131	0.131	0.000	0.000	0.000	0.000
287	A	310	ILE	0	0.003	0.015	34.990	0.183	0.183	0.000	0.000	0.000	0.000
288	A	311	ALA	0	0.012	0.004	32.001	0.070	0.070	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.724	-0.855	33.910	-9.497	-9.497	0.000	0.000	0.000	0.000
290	A	313	THR	0	-0.037	-0.028	36.388	0.171	0.171	0.000	0.000	0.000	0.000
291	A	314	VAL	0	0.018	0.005	35.035	0.170	0.170	0.000	0.000	0.000	0.000
292	A	315	PHE	0	-0.013	0.003	33.458	0.136	0.136	0.000	0.000	0.000	0.000
293	A	316	ARG	1	0.774	0.874	36.655	7.706	7.706	0.000	0.000	0.000	0.000
294	A	317	MET	0	0.005	0.019	40.230	0.251	0.251	0.000	0.000	0.000	0.000
295	A	318	ILE	0	-0.025	-0.007	35.115	0.118	0.118	0.000	0.000	0.000	0.000
296	A	319	GLY	0	0.007	-0.004	39.361	0.088	0.088	0.000	0.000	0.000	0.000
297	A	320	HIS	0	-0.084	-0.056	40.909	0.173	0.173	0.000	0.000	0.000	0.000
298	A	321	ALA	0	0.009	-0.002	42.297	0.139	0.139	0.000	0.000	0.000	0.000
299	A	322	ARG	1	0.771	0.884	38.575	8.253	8.253	0.000	0.000	0.000	0.000
300	A	323	PHE	0	-0.035	-0.031	40.269	0.051	0.051	0.000	0.000	0.000	0.000
301	A	324	ASN	0	-0.021	0.008	45.512	0.169	0.169	0.000	0.000	0.000	0.000
302	A	325	VAL	0	0.018	0.021	46.244	0.165	0.165	0.000	0.000	0.000	0.000
303	A	326	PRO	0	0.024	0.011	47.182	-0.132	-0.132	0.000	0.000	0.000	0.000
304	A	327	GLY	0	0.026	0.021	43.925	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	328	THR	0	-0.036	-0.024	42.730	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	329	TRP	0	0.005	-0.017	36.241	-0.213	-0.213	0.000	0.000	0.000	0.000
307	A	330	ARG	1	0.940	0.982	37.822	7.285	7.285	0.000	0.000	0.000	0.000
308	A	331	ALA	0	0.037	0.027	38.998	-0.115	-0.115	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.063	0.031	37.528	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	333	SER	0	-0.053	-0.051	33.952	-0.230	-0.230	0.000	0.000	0.000	0.000
311	A	334	ASP	-1	-0.890	-0.954	35.075	-8.313	-8.313	0.000	0.000	0.000	0.000
312	A	335	ALA	0	-0.004	0.001	37.378	-0.038	-0.038	0.000	0.000	0.000	0.000
313	A	336	VAL	0	-0.005	-0.007	31.360	-0.132	-0.132	0.000	0.000	0.000	0.000
314	A	337	ARG	1	0.840	0.908	30.765	9.705	9.705	0.000	0.000	0.000	0.000
315	A	338	GLN	0	-0.002	0.005	33.365	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	339	ILE	0	-0.006	0.013	33.278	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	340	LEU	0	0.006	-0.006	27.943	-0.137	-0.137	0.000	0.000	0.000	0.000
318	A	341	ARG	1	0.896	0.954	31.135	9.511	9.511	0.000	0.000	0.000	0.000
319	A	342	GLN	0	-0.009	-0.015	32.777	0.078	0.078	0.000	0.000	0.000	0.000
320	A	343	GLN	0	0.038	0.024	34.428	0.212	0.212	0.000	0.000	0.000	0.000
321	A	344	ALA	0	-0.012	-0.007	29.083	-0.076	-0.076	0.000	0.000	0.000	0.000
322	A	345	GLY	0	0.004	0.019	29.523	-0.263	-0.263	0.000	0.000	0.000	0.000
323	A	346	VAL	0	-0.033	-0.018	25.606	-0.247	-0.247	0.000	0.000	0.000	0.000
324	A	347	ASP	-1	-0.849	-0.930	28.253	-9.861	-9.861	0.000	0.000	0.000	0.000
325	A	348	ILE	0	-0.006	-0.001	26.623	-0.392	-0.392	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.059	0.046	27.323	-0.250	-0.250	0.000	0.000	0.000	0.000
327	A	350	ASN	0	0.005	-0.006	25.906	0.250	0.250	0.000	0.000	0.000	0.000
328	A	351	THR	0	-0.005	-0.014	25.889	-0.189	-0.189	0.000	0.000	0.000	0.000
329	A	352	ILE	0	-0.050	-0.008	27.567	0.530	0.530	0.000	0.000	0.000	0.000
330	A	353	ILE	0	0.019	0.011	28.561	-0.378	-0.378	0.000	0.000	0.000	0.000
331	A	354	ALA	0	-0.002	0.010	30.824	0.383	0.383	0.000	0.000	0.000	0.000
332	A	355	ASP	-1	-0.754	-0.868	30.929	-10.087	-10.087	0.000	0.000	0.000	0.000
333	A	356	GLY	0	0.044	0.028	31.499	-0.235	-0.235	0.000	0.000	0.000	0.000
334	A	357	SER	0	-0.085	-0.070	30.320	-0.471	-0.471	0.000	0.000	0.000	0.000
335	A	358	GLY	0	0.025	0.008	27.492	-0.456	-0.456	0.000	0.000	0.000	0.000
336	A	359	LEU	0	-0.036	-0.020	27.876	-0.416	-0.416	0.000	0.000	0.000	0.000
337	A	360	SER	0	-0.110	-0.066	30.536	-0.130	-0.130	0.000	0.000	0.000	0.000
338	A	361	ARG	1	0.871	0.910	25.903	11.530	11.530	0.000	0.000	0.000	0.000
339	A	362	HIS	0	0.055	0.022	29.068	-0.355	-0.355	0.000	0.000	0.000	0.000
340	A	363	ASN	0	-0.067	-0.027	27.039	0.150	0.150	0.000	0.000	0.000	0.000
341	A	364	LEU	0	0.010	-0.001	24.172	-0.415	-0.415	0.000	0.000	0.000	0.000
342	A	365	ILE	0	0.022	0.003	21.632	0.434	0.434	0.000	0.000	0.000	0.000
343	A	366	ALA	0	0.081	0.059	19.331	-0.520	-0.520	0.000	0.000	0.000	0.000
344	A	367	PRO	0	-0.031	-0.012	14.990	0.476	0.476	0.000	0.000	0.000	0.000
345	A	368	ALA	0	0.080	0.026	17.132	0.211	0.211	0.000	0.000	0.000	0.000
346	A	369	THR	0	-0.058	-0.010	18.373	0.849	0.849	0.000	0.000	0.000	0.000
347	A	370	MET	0	0.000	-0.003	19.306	0.545	0.545	0.000	0.000	0.000	0.000
348	A	371	MET	0	0.003	0.008	14.460	0.481	0.481	0.000	0.000	0.000	0.000
349	A	372	GLN	0	-0.008	-0.008	18.872	0.740	0.740	0.000	0.000	0.000	0.000
350	A	373	VAL	0	0.005	0.007	22.275	0.462	0.462	0.000	0.000	0.000	0.000
351	A	374	LEU	0	-0.036	-0.015	18.254	0.384	0.384	0.000	0.000	0.000	0.000
352	A	375	GLN	0	0.023	-0.007	17.785	0.787	0.787	0.000	0.000	0.000	0.000
353	A	376	TYR	0	0.007	0.017	22.123	0.358	0.358	0.000	0.000	0.000	0.000
354	A	377	ILE	0	-0.019	-0.021	24.184	0.341	0.341	0.000	0.000	0.000	0.000
355	A	378	ALA	0	-0.028	-0.023	22.173	0.293	0.293	0.000	0.000	0.000	0.000
356	A	379	GLN	0	-0.042	-0.012	24.273	-0.064	-0.064	0.000	0.000	0.000	0.000
357	A	380	HIS	1	0.852	0.911	26.722	10.573	10.573	0.000	0.000	0.000	0.000
358	A	381	ASP	-1	-0.768	-0.884	26.638	-11.479	-11.479	0.000	0.000	0.000	0.000
359	A	382	ASN	0	-0.024	-0.022	28.786	0.026	0.026	0.000	0.000	0.000	0.000
360	A	383	GLU	-1	-0.891	-0.909	31.941	-9.241	-9.241	0.000	0.000	0.000	0.000
361	A	384	LEU	0	-0.037	-0.017	29.123	0.170	0.170	0.000	0.000	0.000	0.000
362	A	385	ASN	0	0.027	0.034	31.006	-0.223	-0.223	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.057	0.012	25.316	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	387	ILE	0	-0.047	-0.032	22.778	-0.264	-0.264	0.000	0.000	0.000	0.000
365	A	388	SER	0	-0.041	-0.028	25.644	-0.262	-0.262	0.000	0.000	0.000	0.000
366	A	389	MET	0	-0.046	-0.028	28.255	0.285	0.285	0.000	0.000	0.000	0.000
367	A	390	LEU	0	-0.007	0.001	21.972	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	391	PRO	0	-0.064	-0.021	22.569	0.175	0.175	0.000	0.000	0.000	0.000
369	A	392	LEU	0	0.015	0.024	21.806	-0.730	-0.730	0.000	0.000	0.000	0.000
370	A	393	ALA	0	0.011	-0.002	18.496	0.360	0.360	0.000	0.000	0.000	0.000
371	A	394	GLY	0	0.046	0.033	20.451	0.063	0.063	0.000	0.000	0.000	0.000
372	A	395	TYR	0	-0.047	-0.016	22.463	0.510	0.510	0.000	0.000	0.000	0.000
373	A	396	ASP	-1	-0.847	-0.914	25.093	-11.547	-11.547	0.000	0.000	0.000	0.000
374	A	397	GLY	0	0.044	0.012	25.142	-0.457	-0.457	0.000	0.000	0.000	0.000
375	A	398	SER	0	-0.062	-0.044	23.660	-0.144	-0.144	0.000	0.000	0.000	0.000
376	A	399	LEU	0	-0.046	-0.018	18.555	-0.580	-0.580	0.000	0.000	0.000	0.000
377	A	400	GLN	0	-0.003	0.024	21.461	-0.435	-0.435	0.000	0.000	0.000	0.000
378	A	401	TYR	0	0.067	0.020	20.836	-0.223	-0.223	0.000	0.000	0.000	0.000
379	A	402	ARG	1	0.788	0.865	16.023	18.884	18.884	0.000	0.000	0.000	0.000
380	A	403	ALA	0	0.011	0.003	17.549	-0.917	-0.917	0.000	0.000	0.000	0.000
381	A	404	GLY	0	0.015	0.013	13.981	-0.345	-0.345	0.000	0.000	0.000	0.000
382	A	405	LEU	0	0.001	-0.006	13.122	-1.454	-1.454	0.000	0.000	0.000	0.000
383	A	406	HIS	0	-0.007	-0.010	14.813	-0.369	-0.369	0.000	0.000	0.000	0.000
384	A	407	GLN	0	0.009	0.006	14.164	-0.830	-0.830	0.000	0.000	0.000	0.000
385	A	408	ALA	0	-0.020	0.003	10.997	-0.893	-0.893	0.000	0.000	0.000	0.000
386	A	409	GLY	0	-0.026	-0.004	12.215	-0.781	-0.781	0.000	0.000	0.000	0.000
387	A	410	VAL	0	-0.048	-0.028	12.240	0.406	0.406	0.000	0.000	0.000	0.000
388	A	411	ASP	-1	-0.789	-0.907	15.471	-16.064	-16.064	0.000	0.000	0.000	0.000
389	A	412	GLY	0	-0.047	-0.030	19.029	0.045	0.045	0.000	0.000	0.000	0.000
390	A	413	LYS	1	0.863	0.950	16.706	17.479	17.479	0.000	0.000	0.000	0.000
391	A	414	VAL	0	-0.001	0.003	14.681	-0.397	-0.397	0.000	0.000	0.000	0.000
392	A	415	SER	0	0.013	0.008	17.718	0.897	0.897	0.000	0.000	0.000	0.000
393	A	416	ALA	0	0.001	-0.002	17.978	-0.209	-0.209	0.000	0.000	0.000	0.000
394	A	417	LYS	1	0.832	0.932	20.012	13.414	13.414	0.000	0.000	0.000	0.000
395	A	418	THR	0	0.017	0.006	20.078	-0.629	-0.629	0.000	0.000	0.000	0.000
396	A	419	GLY	0	0.023	0.014	20.357	0.860	0.860	0.000	0.000	0.000	0.000
397	A	420	SER	0	-0.085	-0.055	20.847	-0.817	-0.817	0.000	0.000	0.000	0.000
398	A	421	LEU	0	0.054	0.035	23.137	0.600	0.600	0.000	0.000	0.000	0.000
399	A	422	GLN	0	0.032	0.020	24.231	-0.474	-0.474	0.000	0.000	0.000	0.000
400	A	423	GLY	0	0.039	0.024	22.869	0.232	0.232	0.000	0.000	0.000	0.000
401	A	424	VAL	0	-0.041	-0.018	20.153	-0.601	-0.601	0.000	0.000	0.000	0.000
402	A	425	TYR	0	-0.041	-0.014	17.339	0.882	0.882	0.000	0.000	0.000	0.000
403	A	426	ASN	0	0.026	0.010	16.386	-2.067	-2.067	0.000	0.000	0.000	0.000
404	A	427	LEU	0	-0.055	-0.026	13.896	0.938	0.938	0.000	0.000	0.000	0.000
405	A	428	ALA	0	0.022	0.015	16.186	-0.749	-0.749	0.000	0.000	0.000	0.000
406	A	429	GLY	0	0.007	0.000	17.272	1.107	1.107	0.000	0.000	0.000	0.000
407	A	430	PHE	0	0.018	0.009	17.167	-0.614	-0.614	0.000	0.000	0.000	0.000
408	A	431	ILE	0	0.020	0.007	11.863	0.070	0.070	0.000	0.000	0.000	0.000
409	A	432	THR	0	-0.041	-0.012	15.920	0.526	0.526	0.000	0.000	0.000	0.000
410	A	433	THR	0	-0.039	-0.055	12.312	0.213	0.213	0.000	0.000	0.000	0.000
411	A	434	ALA	0	-0.002	0.004	13.756	1.549	1.549	0.000	0.000	0.000	0.000
412	A	435	SER	0	-0.076	-0.070	15.430	1.605	1.605	0.000	0.000	0.000	0.000
413	A	436	GLY	0	0.004	0.004	17.389	1.098	1.098	0.000	0.000	0.000	0.000
414	A	437	GLN	0	-0.038	-0.035	13.965	1.293	1.293	0.000	0.000	0.000	0.000
415	A	438	ARG	1	0.949	0.988	16.522	13.352	13.352	0.000	0.000	0.000	0.000
416	A	439	MET	0	-0.026	-0.016	11.089	-0.255	-0.255	0.000	0.000	0.000	0.000
417	A	440	ALA	0	0.023	0.014	15.631	0.541	0.541	0.000	0.000	0.000	0.000
418	A	441	PHE	0	-0.037	-0.028	12.098	-1.527	-1.527	0.000	0.000	0.000	0.000
419	A	442	VAL	0	0.000	0.002	13.371	1.603	1.603	0.000	0.000	0.000	0.000
420	A	443	GLN	0	0.025	0.026	12.002	-3.254	-3.254	0.000	0.000	0.000	0.000
421	A	444	TYR	0	0.008	-0.019	13.425	1.647	1.647	0.000	0.000	0.000	0.000
422	A	445	LEU	0	0.029	0.018	13.366	-0.969	-0.969	0.000	0.000	0.000	0.000
423	A	446	SER	0	-0.023	-0.019	15.705	1.517	1.517	0.000	0.000	0.000	0.000
424	A	447	GLY	0	0.074	0.043	18.224	-0.553	-0.553	0.000	0.000	0.000	0.000
425	A	448	TYR	0	-0.034	-0.027	15.923	-0.352	-0.352	0.000	0.000	0.000	0.000
426	A	449	ALA	0	0.009	-0.007	19.842	0.815	0.815	0.000	0.000	0.000	0.000
427	A	450	VAL	0	-0.028	-0.024	20.153	-0.748	-0.748	0.000	0.000	0.000	0.000
428	A	451	GLU	-1	-0.846	-0.915	22.584	-12.343	-12.343	0.000	0.000	0.000	0.000
429	A	452	PRO	0	-0.006	-0.020	25.277	-0.077	-0.077	0.000	0.000	0.000	0.000
430	A	453	ALA	0	0.006	0.010	27.255	0.219	0.219	0.000	0.000	0.000	0.000
431	A	454	ASP	-1	-0.843	-0.917	23.124	-13.299	-13.299	0.000	0.000	0.000	0.000
432	A	455	GLN	0	-0.018	-0.013	24.592	-0.307	-0.307	0.000	0.000	0.000	0.000
433	A	456	ARG	1	0.903	0.931	26.079	10.744	10.744	0.000	0.000	0.000	0.000
434	A	457	ASN	0	0.058	0.025	23.145	0.139	0.139	0.000	0.000	0.000	0.000
435	A	458	ARG	1	0.872	0.946	21.730	13.346	13.346	0.000	0.000	0.000	0.000
436	A	459	ARG	1	0.953	0.983	19.123	15.102	15.102	0.000	0.000	0.000	0.000
437	A	460	ILE	0	0.048	0.030	16.739	-1.013	-1.013	0.000	0.000	0.000	0.000
438	A	461	PRO	0	0.057	0.029	14.658	-1.119	-1.119	0.000	0.000	0.000	0.000
439	A	462	LEU	0	-0.001	0.009	13.268	-1.731	-1.731	0.000	0.000	0.000	0.000
440	A	463	VAL	0	-0.027	-0.008	13.242	-1.588	-1.588	0.000	0.000	0.000	0.000
441	A	464	ARG	1	0.872	0.954	11.477	20.991	20.991	0.000	0.000	0.000	0.000
442	A	465	PHE	0	0.050	0.030	8.196	-2.919	-2.919	0.000	0.000	0.000	0.000
443	A	466	GLU	-1	-0.749	-0.840	8.504	-25.205	-25.205	0.000	0.000	0.000	0.000
444	A	467	SER	0	-0.009	-0.036	9.991	-0.323	-0.323	0.000	0.000	0.000	0.000
445	A	468	ARG	1	0.823	0.923	5.524	35.326	35.326	0.000	0.000	0.000	0.000
446	A	469	LEU	0	0.023	0.014	5.013	-5.108	-5.108	0.000	0.000	0.000	0.000
447	A	470	TYR	0	0.003	-0.037	6.081	-1.050	-1.050	0.000	0.000	0.000	0.000
448	A	471	LYS	1	0.961	1.003	7.748	31.417	31.417	0.000	0.000	0.000	0.000
450	A	473	ILE	0	0.008	-0.003	5.681	4.504	4.504	0.000	0.000	0.000	0.000
451	A	474	TYR	0	0.021	0.008	7.994	3.519	3.519	0.000	0.000	0.000	0.000
452	A	475	GLN	0	-0.046	-0.035	7.349	4.161	4.161	0.000	0.000	0.000	0.000
453	A	476	ASN	0	-0.011	-0.015	5.289	7.088	7.088	0.000	0.000	0.000	0.000
454	A	477	ASN	-1	-0.773	-0.807	8.111	-20.651	-20.651	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ASN)