FMO DATABASE

FMODB ID: G74R1

Calculation Name: 1JAE-A-Xray547

Preferred Name: Alpha-amylase

Target Type: SINGLE PROTEIN

Ligand Name: pyroglutamic acid | calcium ion | chloride ion

Ligand 3-letter code: PCA | CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JAE

Chain ID: A

ChEMBL ID: CHEMBL3580521

UniProt ID: P56634

Base Structure: X-ray

Registration Date: 2025-10-06

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	467
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8921763.515008
FMO2-HF: Nuclear repulsion	8739182.060427
FMO2-HF: Total energy	-182581.454581
FMO2-MP2: Total energy	-183107.495063

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:1:PRO)

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

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.
-415.528	-400.774	11.101	-11.782	-14.072	-0.112

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.900

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	3	ASP	-1	-0.854	-0.902	2.822	-35.444	-31.442	0.001	-1.834	-2.169	-0.007
4	A	4	ALA	0	0.048	0.021	3.704	-10.408	-9.962	0.000	-0.272	-0.174	-0.002
5	A	5	ASN	0	-0.035	-0.017	4.097	4.505	4.609	-0.001	-0.004	-0.098	0.000
197	A	199	PHE	0	0.011	-0.026	4.679	-1.123	-1.039	-0.001	-0.007	-0.076	0.000
214	A	216	ARG	1	0.812	0.878	2.223	45.103	45.761	2.008	-0.786	-1.879	-0.005
215	A	217	PRO	0	0.053	0.038	3.120	-13.107	-11.329	0.127	-0.995	-0.911	-0.009
216	A	218	PHE	0	-0.045	-0.017	2.103	-37.431	-33.897	6.758	-5.605	-4.687	-0.065
217	A	219	ILE	0	-0.011	-0.004	2.676	6.537	8.347	0.447	-0.704	-1.553	-0.006
218	A	220	TYR	0	-0.032	-0.018	4.050	0.247	0.256	-0.001	-0.008	0.000	0.000
237	A	239	PHE	0	-0.010	-0.013	4.205	-2.088	-1.894	0.000	-0.058	-0.137	0.000
238	A	240	GLY	0	0.002	-0.005	2.490	-15.462	-13.339	1.755	-1.620	-2.258	-0.018
239	A	241	CYS	0	-0.029	0.022	3.657	3.530	3.542	0.008	0.111	-0.130	0.000
6	A	6	PHE	0	0.022	0.019	7.657	2.702	2.702	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.027	11.216	-0.178	-0.178	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.002	-0.029	14.336	-0.397	-0.397	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.014	-0.002	16.212	0.796	0.796	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.802	0.933	15.203	17.128	17.128	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.012	-0.002	14.569	-1.384	-1.384	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.041	0.018	14.735	0.853	0.853	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.050	-0.004	10.422	-0.127	-0.127	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.006	-0.001	15.074	0.767	0.767	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.010	-0.013	17.423	-0.982	-0.982	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.009	0.015	18.356	0.858	0.858	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.014	-0.010	21.056	0.132	0.132	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.838	-0.922	22.245	-11.818	-11.818	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.016	0.003	22.961	0.511	0.511	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.811	0.915	23.699	9.964	9.964	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.033	-0.001	20.157	-0.339	-0.339	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.050	0.012	23.588	-0.490	-0.490	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.789	-0.869	26.427	-10.898	-10.898	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.010	-0.016	19.818	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.025	0.009	22.806	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.842	-0.913	23.802	-11.035	-11.035	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.765	-0.836	23.982	-11.605	-11.605	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.117	-0.036	18.026	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.796	-0.864	22.205	-12.081	-12.081	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.863	0.907	24.875	11.381	11.381	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.034	-0.017	24.546	0.380	0.380	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	-0.001	19.770	-0.090	-0.090	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.006	0.020	21.345	-0.651	-0.651	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.088	-0.039	22.387	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.003	0.007	23.858	0.106	0.106	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.001	0.013	20.692	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.025	-0.009	18.226	-0.643	-0.643	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.001	0.004	14.077	0.092	0.092	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.006	-0.017	13.807	-1.114	-1.114	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.003	0.008	14.814	0.949	0.949	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.011	0.027	13.502	-2.193	-2.193	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.012	0.006	14.844	1.305	1.305	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.054	0.014	16.585	-0.669	-0.669	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.020	0.000	17.502	-0.161	-0.161	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.013	0.008	16.354	0.892	0.892	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.024	-0.007	18.701	-0.275	-0.275	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.744	-0.802	20.462	-10.900	-10.900	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.037	0.024	22.666	-0.256	-0.256	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.008	-0.007	25.101	0.427	0.427	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.064	-0.022	28.453	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	0.007	30.691	0.233	0.233	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.883	-0.957	32.459	-8.122	-8.122	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.021	-0.011	34.732	-0.152	-0.152	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.758	0.861	30.020	9.903	9.903	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.048	0.031	29.955	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.004	-0.023	23.102	-0.432	-0.432	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.044	-0.034	24.886	-0.572	-0.572	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.766	-0.862	25.457	-10.759	-10.759	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.822	0.861	21.874	13.074	13.074	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.061	-0.050	17.870	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.026	0.021	22.133	0.137	0.137	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.004	-0.001	20.393	0.476	0.476	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.035	-0.026	23.206	0.449	0.449	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.046	-0.067	23.909	0.067	0.067	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.060	0.021	18.192	-0.230	-0.230	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.003	0.013	20.847	-0.429	-0.429	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.026	0.014	18.705	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.033	-0.027	22.460	0.412	0.412	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.002	0.028	22.430	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.850	0.913	25.793	10.614	10.614	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.010	-0.008	23.379	0.299	0.299	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.020	0.016	25.351	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.818	-0.887	25.060	-11.826	-11.826	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.778	-0.909	21.490	-14.658	-14.658	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.096	-0.045	23.160	-0.261	-0.261	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.031	0.008	25.155	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.018	-0.014	15.833	-0.358	-0.358	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.004	-0.017	20.069	-0.450	-0.450	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.880	-0.926	21.544	-12.392	-12.392	0.000	0.000	0.000	0.000
80	A	80	MET	0	0.007	0.014	18.155	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.038	-0.037	16.304	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.754	0.843	18.009	14.775	14.775	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.751	0.833	20.337	11.743	11.743	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.013	-0.005	14.252	-1.420	-1.420	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.833	-0.876	17.143	-15.062	-15.062	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.038	-0.003	20.390	0.385	0.385	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.011	-0.002	16.933	0.141	0.141	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.094	-0.034	16.167	-0.774	-0.774	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.815	0.884	10.736	23.990	23.990	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.054	0.020	13.247	0.866	0.866	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.045	-0.052	7.973	-1.108	-1.108	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.032	0.004	10.914	2.226	2.226	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.775	-0.854	11.544	-20.539	-20.539	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.026	0.004	11.536	1.103	1.103	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.012	-0.013	13.514	-0.373	-0.373	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.013	-0.004	11.601	0.685	0.685	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.018	0.016	16.081	0.692	0.692	0.000	0.000	0.000	0.000
98	A	99	HIS	1	0.816	0.897	17.738	15.142	15.142	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.004	0.024	21.338	-0.542	-0.542	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.017	0.002	24.109	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.028	0.018	27.264	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.058	-0.023	29.621	0.436	0.436	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.005	-0.014	31.738	-0.476	-0.476	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.001	-0.002	33.582	0.090	0.090	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.031	-0.003	32.656	0.048	0.048	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.059	0.029	28.823	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.038	-0.047	26.320	0.328	0.328	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.033	-0.010	27.874	0.035	0.035	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.048	-0.016	29.892	0.240	0.240	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.062	-0.054	28.519	0.395	0.395	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.046	-0.033	31.246	0.126	0.126	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.034	0.015	29.966	-0.299	-0.299	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.835	-0.900	31.376	-8.726	-8.726	0.000	0.000	0.000	0.000
114	A	115	HIS	1	0.875	0.942	29.959	9.558	9.558	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.854	-0.906	31.983	-8.790	-8.790	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.047	-0.038	34.735	0.040	0.040	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.086	-0.032	29.416	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.066	-0.032	29.915	-0.322	-0.322	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.054	-0.001	27.023	0.094	0.094	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.005	-0.024	28.127	-0.327	-0.327	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.006	0.001	27.998	0.033	0.033	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.045	0.018	22.813	-0.339	-0.339	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.058	-0.016	25.102	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.063	0.010	19.811	-0.378	-0.378	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.021	0.006	26.717	0.446	0.446	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.012	-0.004	28.154	-0.359	-0.359	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.034	-0.018	28.753	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.824	-0.913	23.870	-12.246	-12.246	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.019	-0.012	23.411	-0.646	-0.646	0.000	0.000	0.000	0.000
130	A	131	HIS	1	0.813	0.906	20.304	13.817	13.817	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.032	-0.020	25.614	0.238	0.238	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.007	-0.008	29.177	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.061	-0.012	23.319	0.950	0.950	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.863	-0.921	29.044	-9.647	-9.647	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.038	0.000	24.009	0.033	0.033	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.089	-0.062	27.144	0.018	0.018	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.003	-0.003	28.431	0.169	0.169	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.066	0.020	22.528	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.074	-0.050	25.083	-0.478	-0.478	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.911	-0.956	26.338	-10.944	-10.944	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.031	0.004	20.893	-0.221	-0.221	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.886	-0.950	21.680	-13.271	-13.271	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.024	-0.021	23.787	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.001	-0.002	20.379	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.820	0.893	15.636	16.275	16.275	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.053	-0.015	20.556	-0.607	-0.607	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.805	-0.891	24.270	-10.804	-10.804	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.050	0.024	21.361	0.411	0.411	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.018	-0.018	25.039	0.031	0.031	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.024	0.023	28.436	0.213	0.213	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.030	-0.019	23.830	0.216	0.216	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.731	0.844	25.776	9.840	9.840	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.723	-0.850	21.460	-14.273	-14.273	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.027	-0.010	19.640	0.414	0.414	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.010	-0.009	20.355	-0.773	-0.773	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.014	-0.003	15.154	0.188	0.188	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.052	0.039	16.722	-0.773	-0.773	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.058	-0.027	19.075	0.362	0.362	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.868	-0.946	18.994	-15.680	-15.680	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.105	-0.048	19.482	-0.562	-0.562	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.030	0.018	17.981	-0.365	-0.365	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.798	0.881	15.123	16.187	16.187	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.010	0.008	15.462	-1.109	-1.109	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.047	0.026	17.117	-0.627	-0.627	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.024	-0.011	14.080	-0.521	-0.521	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.035	-0.013	11.750	-1.367	-1.367	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.926	-0.960	13.651	-18.160	-18.160	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.022	-0.009	14.543	-0.481	-0.481	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.032	-0.018	8.496	-0.100	-0.100	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.027	-0.001	11.638	-3.254	-3.254	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.024	-0.009	12.961	-0.616	-0.616	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.018	-0.007	12.571	0.289	0.289	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.015	-0.002	8.136	-0.468	-0.468	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.862	-0.899	11.616	-19.572	-19.572	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.023	-0.006	14.978	0.779	0.779	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.050	0.032	13.621	0.640	0.640	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.058	-0.025	10.120	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.010	0.005	8.441	-1.672	-1.672	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.015	-0.013	6.361	-8.361	-8.361	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.042	-0.019	6.405	4.836	4.836	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.759	0.875	7.551	16.372	16.372	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.021	-0.020	8.208	1.333	1.333	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.800	-0.902	10.989	-16.227	-16.227	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.040	0.011	14.804	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.001	-0.001	11.551	0.273	0.273	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.792	0.866	13.604	14.504	14.504	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.038	-0.022	16.202	0.572	0.572	0.000	0.000	0.000	0.000
188	A	190	MET	0	-0.015	0.029	13.003	0.254	0.254	0.000	0.000	0.000	0.000
189	A	191	SER	0	0.039	0.019	14.815	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.013	0.008	11.379	-1.018	-1.018	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.016	0.007	11.020	-1.593	-1.593	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.799	-0.895	13.110	-17.526	-17.526	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.007	-0.006	8.790	-0.932	-0.932	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.030	-0.021	7.354	-2.203	-2.203	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.008	0.011	8.362	-1.822	-1.822	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.015	0.000	9.924	-0.742	-0.742	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.073	-0.048	5.649	-5.084	-5.084	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.023	-0.005	7.301	0.528	0.528	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.011	0.022	6.132	1.327	1.327	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.850	0.910	8.016	18.929	18.929	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.008	-0.018	7.544	-6.546	-6.546	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.034	-0.005	6.222	2.374	2.374	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.000	0.001	9.237	1.592	1.592	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.024	0.010	13.065	0.303	0.303	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.891	-0.927	14.722	-15.416	-15.416	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.085	-0.025	14.446	0.885	0.885	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.040	0.019	15.186	-0.543	-0.543	0.000	0.000	0.000	0.000
209	A	211	PHE	0	-0.039	-0.012	9.519	-1.384	-1.384	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.027	0.010	10.792	1.651	1.651	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.873	-0.955	10.799	-22.260	-22.260	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.082	-0.042	9.049	-0.471	-0.471	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.008	0.025	6.491	-4.402	-4.402	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.011	-0.018	6.973	4.022	4.022	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.828	-0.914	9.931	-16.611	-16.611	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.015	-0.009	12.288	0.757	0.757	0.000	0.000	0.000	0.000
222	A	224	ILE	0	0.019	0.014	15.004	0.082	0.082	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.770	-0.866	17.291	-14.863	-14.863	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.024	-0.019	19.169	-0.313	-0.313	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.010	0.015	21.509	0.579	0.579	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.047	-0.028	23.215	0.252	0.252	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.813	-0.875	22.205	-13.097	-13.097	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.044	-0.021	23.183	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	231	ILE	0	-0.042	-0.004	17.072	-0.240	-0.240	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.037	-0.015	17.104	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.838	0.880	13.575	15.731	15.731	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.024	-0.025	12.106	-2.259	-2.259	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.809	-0.888	11.903	-18.161	-18.161	0.000	0.000	0.000	0.000
234	A	236	TYR	0	0.000	0.000	9.384	-0.377	-0.377	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.030	-0.002	7.388	-3.594	-3.594	0.000	0.000	0.000	0.000
236	A	238	GLY	0	-0.029	-0.008	6.352	-2.636	-2.636	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.030	-0.009	6.434	0.232	0.232	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.033	-0.009	9.968	0.471	0.471	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.758	-0.865	13.041	-16.643	-16.643	0.000	0.000	0.000	0.000
243	A	245	PHE	0	0.029	-0.001	15.525	0.900	0.900	0.000	0.000	0.000	0.000
244	A	246	GLN	0	-0.009	-0.002	18.831	0.809	0.809	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.030	0.007	18.346	0.668	0.668	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.055	0.031	20.362	0.647	0.647	0.000	0.000	0.000	0.000
247	A	249	VAL	0	-0.019	-0.004	22.287	0.705	0.705	0.000	0.000	0.000	0.000
248	A	250	SER	0	-0.004	-0.004	23.790	0.688	0.688	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.007	0.009	22.996	0.573	0.573	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.008	0.008	26.048	0.455	0.455	0.000	0.000	0.000	0.000
251	A	253	ASN	0	0.007	0.011	27.960	0.653	0.653	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.043	-0.022	28.872	0.393	0.393	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.027	0.001	27.246	0.383	0.383	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.077	-0.043	31.298	0.459	0.459	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.003	0.004	33.876	0.297	0.297	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.011	0.004	33.889	0.233	0.233	0.000	0.000	0.000	0.000
257	A	259	ASN	0	-0.021	-0.025	30.273	0.154	0.154	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.042	-0.012	33.493	-0.110	-0.110	0.000	0.000	0.000	0.000
259	A	261	LEU	0	0.054	0.021	31.058	-0.203	-0.203	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.867	0.948	31.475	8.394	8.394	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.040	-0.036	31.151	0.058	0.058	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.015	0.000	26.305	-0.237	-0.237	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.000	0.009	26.920	-0.423	-0.423	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.050	-0.029	25.916	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	267	TRP	0	-0.059	-0.017	20.720	-0.153	-0.153	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.052	0.008	19.480	-0.382	-0.382	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.012	0.004	16.944	0.462	0.462	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.905	-0.938	19.315	-11.680	-11.680	0.000	0.000	0.000	0.000
269	A	271	TRP	0	-0.074	-0.046	22.314	0.565	0.565	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.017	0.006	21.312	0.102	0.102	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.071	-0.027	17.391	-0.416	-0.416	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.023	0.005	11.550	0.080	0.080	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.829	-0.915	12.295	-17.577	-17.577	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.004	-0.002	12.267	-1.286	-1.286	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.041	-0.027	9.078	-0.548	-0.548	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.808	-0.898	7.751	-35.085	-35.085	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.015	0.018	8.832	-0.663	-0.663	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.042	-0.016	9.143	-0.641	-0.641	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.013	-0.008	11.907	1.266	1.266	0.000	0.000	0.000	0.000
280	A	282	PHE	0	0.044	-0.001	15.338	-0.191	-0.191	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.002	0.005	18.477	0.321	0.321	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.775	-0.878	22.225	-12.730	-12.730	0.000	0.000	0.000	0.000
283	A	285	ASN	0	-0.032	-0.027	18.376	-0.279	-0.279	0.000	0.000	0.000	0.000
284	A	286	HIS	0	0.066	0.040	18.234	0.423	0.423	0.000	0.000	0.000	0.000
285	A	287	ASP	-1	-0.815	-0.900	20.440	-13.821	-13.821	0.000	0.000	0.000	0.000
286	A	288	ASN	0	0.031	0.007	22.308	0.771	0.771	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.026	-0.009	24.454	0.666	0.666	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.825	0.933	25.916	11.840	11.840	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.053	-0.040	26.354	0.346	0.346	0.000	0.000	0.000	0.000
290	A	292	GLY	0	-0.012	-0.004	26.569	0.073	0.073	0.000	0.000	0.000	0.000
291	A	293	GLY	0	-0.012	0.002	27.254	0.062	0.062	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.016	-0.024	30.251	-0.228	-0.228	0.000	0.000	0.000	0.000
293	A	295	GLN	0	0.013	-0.002	28.726	0.104	0.104	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.039	0.002	24.349	-0.316	-0.316	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.020	0.010	27.165	0.360	0.360	0.000	0.000	0.000	0.000
296	A	298	THR	0	0.036	0.006	26.394	-0.369	-0.369	0.000	0.000	0.000	0.000
297	A	299	TYR	0	-0.019	-0.043	27.939	0.289	0.289	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.843	0.928	29.677	10.059	10.059	0.000	0.000	0.000	0.000
299	A	301	ASN	0	-0.051	-0.018	31.773	0.493	0.493	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.060	0.018	31.928	-0.186	-0.186	0.000	0.000	0.000	0.000
301	A	303	LYS	1	0.842	0.921	31.895	8.081	8.081	0.000	0.000	0.000	0.000
302	A	304	PRO	0	0.051	0.016	31.924	-0.207	-0.207	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.060	-0.039	24.335	-0.241	-0.241	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.870	0.927	27.476	9.048	9.048	0.000	0.000	0.000	0.000
305	A	307	MET	0	-0.097	-0.001	28.273	-0.191	-0.191	0.000	0.000	0.000	0.000
306	A	308	ALA	0	0.044	0.023	25.780	-0.273	-0.273	0.000	0.000	0.000	0.000
307	A	309	ILE	0	0.010	0.000	23.032	-0.615	-0.615	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.027	0.014	23.739	-0.475	-0.475	0.000	0.000	0.000	0.000
309	A	311	PHE	0	-0.018	-0.020	23.997	-0.198	-0.198	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.063	-0.012	19.400	-0.491	-0.491	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.019	-0.006	19.353	-0.786	-0.786	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.018	0.020	21.268	-0.289	-0.289	0.000	0.000	0.000	0.000
313	A	315	HIS	0	0.045	0.027	20.819	-0.489	-0.489	0.000	0.000	0.000	0.000
314	A	316	PRO	0	-0.015	-0.005	18.542	-0.572	-0.572	0.000	0.000	0.000	0.000
315	A	317	TYR	0	-0.064	-0.047	15.410	-1.342	-1.342	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.037	0.025	13.278	0.611	0.611	0.000	0.000	0.000	0.000
317	A	319	THR	0	-0.017	-0.004	9.690	0.134	0.134	0.000	0.000	0.000	0.000
318	A	320	THR	0	-0.015	-0.029	12.303	-0.183	-0.183	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.840	0.921	14.084	18.730	18.730	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.007	0.000	16.102	0.824	0.824	0.000	0.000	0.000	0.000
321	A	323	MET	0	-0.014	0.004	19.218	-0.944	-0.944	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.004	-0.032	21.390	0.508	0.508	0.000	0.000	0.000	0.000
323	A	325	SER	0	-0.017	-0.040	23.693	-0.296	-0.296	0.000	0.000	0.000	0.000
324	A	326	PHE	0	-0.022	-0.002	26.249	0.247	0.247	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.837	-0.907	29.065	-9.347	-9.347	0.000	0.000	0.000	0.000
326	A	328	PHE	0	-0.053	-0.025	28.722	0.124	0.124	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.046	-0.022	33.145	0.119	0.119	0.000	0.000	0.000	0.000
328	A	330	ASP	-1	-0.822	-0.913	35.078	-8.897	-8.897	0.000	0.000	0.000	0.000
329	A	331	ASN	0	-0.020	-0.026	31.036	-0.289	-0.289	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.836	-0.904	30.219	-10.063	-10.063	0.000	0.000	0.000	0.000
331	A	333	GLN	0	-0.030	-0.024	31.266	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	334	GLY	0	0.026	0.016	30.381	-0.365	-0.365	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.018	0.001	28.120	0.193	0.193	0.000	0.000	0.000	0.000
334	A	336	PRO	0	-0.004	-0.001	30.374	0.323	0.323	0.000	0.000	0.000	0.000
335	A	337	GLN	0	0.023	0.018	32.496	-0.326	-0.326	0.000	0.000	0.000	0.000
336	A	338	ASP	-1	-0.771	-0.875	34.692	-8.285	-8.285	0.000	0.000	0.000	0.000
337	A	339	GLY	0	-0.029	-0.025	37.934	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.100	-0.052	38.197	0.210	0.210	0.000	0.000	0.000	0.000
339	A	341	GLY	0	0.016	0.023	35.141	-0.112	-0.112	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.082	-0.051	32.953	-0.547	-0.547	0.000	0.000	0.000	0.000
341	A	343	LEU	0	0.037	0.022	27.395	0.237	0.237	0.000	0.000	0.000	0.000
342	A	344	ILE	0	-0.046	-0.017	31.581	0.071	0.071	0.000	0.000	0.000	0.000
343	A	345	SER	0	0.001	-0.019	30.508	-0.152	-0.152	0.000	0.000	0.000	0.000
344	A	346	PRO	0	0.013	0.017	27.680	0.435	0.435	0.000	0.000	0.000	0.000
345	A	347	GLY	0	-0.026	0.005	31.008	-0.041	-0.041	0.000	0.000	0.000	0.000
346	A	348	ILE	0	-0.045	-0.023	29.685	-0.164	-0.164	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.051	-0.031	33.798	0.379	0.379	0.000	0.000	0.000	0.000
348	A	350	ASP	-1	-0.905	-0.962	36.340	-8.013	-8.013	0.000	0.000	0.000	0.000
349	A	351	ASP	-1	-0.870	-0.904	36.855	-8.793	-8.793	0.000	0.000	0.000	0.000
350	A	352	ASN	0	-0.031	-0.019	32.068	-0.533	-0.533	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.002	-0.006	32.154	-0.428	-0.428	0.000	0.000	0.000	0.000
352	A	354	CYS	0	-0.052	-0.031	26.838	-0.024	-0.024	0.000	0.000	0.000	0.000
353	A	355	SER	0	0.030	0.026	32.879	0.166	0.166	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.084	-0.073	33.671	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.047	0.029	34.065	-0.067	-0.067	0.000	0.000	0.000	0.000
356	A	358	TYR	0	-0.030	-0.027	27.807	-0.319	-0.319	0.000	0.000	0.000	0.000
357	A	359	VAL	0	-0.008	-0.004	28.850	0.270	0.270	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.681	-0.810	25.172	-11.853	-11.853	0.000	0.000	0.000	0.000
359	A	362	HIS	0	-0.021	-0.014	22.811	-0.112	-0.112	0.000	0.000	0.000	0.000
360	A	363	ARG	1	0.783	0.844	24.628	10.942	10.942	0.000	0.000	0.000	0.000
361	A	364	TRP	0	-0.038	0.000	28.006	0.420	0.420	0.000	0.000	0.000	0.000
362	A	365	ARG	1	0.908	0.962	28.327	8.896	8.896	0.000	0.000	0.000	0.000
363	A	366	GLN	0	-0.051	-0.039	29.072	-0.437	-0.437	0.000	0.000	0.000	0.000
364	A	367	VAL	0	-0.040	-0.006	23.843	-0.299	-0.299	0.000	0.000	0.000	0.000
365	A	368	TYR	0	-0.007	-0.028	24.362	-0.543	-0.543	0.000	0.000	0.000	0.000
366	A	369	GLY	0	0.029	0.023	25.053	-0.259	-0.259	0.000	0.000	0.000	0.000
367	A	370	MET	0	-0.045	-0.022	24.489	0.090	0.090	0.000	0.000	0.000	0.000
368	A	371	VAL	0	0.009	0.019	19.537	-0.446	-0.446	0.000	0.000	0.000	0.000
369	A	372	GLY	0	0.033	0.018	21.521	-0.438	-0.438	0.000	0.000	0.000	0.000
370	A	373	PHE	0	-0.025	-0.024	23.746	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	374	ARG	1	0.815	0.895	15.779	17.962	17.962	0.000	0.000	0.000	0.000
372	A	375	ASN	0	-0.005	0.002	18.723	-1.221	-1.221	0.000	0.000	0.000	0.000
373	A	376	ALA	0	-0.046	-0.008	20.637	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	377	VAL	0	-0.057	-0.020	21.780	0.328	0.328	0.000	0.000	0.000	0.000
375	A	378	GLU	-1	-0.825	-0.885	16.001	-19.096	-19.096	0.000	0.000	0.000	0.000
376	A	379	GLY	0	-0.041	-0.030	18.130	0.701	0.701	0.000	0.000	0.000	0.000
377	A	380	THR	0	-0.090	-0.043	19.283	0.382	0.382	0.000	0.000	0.000	0.000
378	A	381	GLN	0	0.010	-0.001	21.161	-0.971	-0.971	0.000	0.000	0.000	0.000
379	A	382	VAL	0	-0.002	-0.002	23.041	0.262	0.262	0.000	0.000	0.000	0.000
380	A	383	GLU	-1	-0.948	-0.975	25.553	-11.246	-11.246	0.000	0.000	0.000	0.000
381	A	384	ASN	0	-0.059	-0.047	29.011	0.360	0.360	0.000	0.000	0.000	0.000
382	A	385	TRP	0	0.034	0.028	28.255	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	386	TRP	0	-0.015	-0.011	32.357	0.262	0.262	0.000	0.000	0.000	0.000
384	A	387	SER	0	0.017	-0.001	34.635	-0.315	-0.315	0.000	0.000	0.000	0.000
385	A	388	ASN	0	-0.011	0.002	36.734	0.011	0.011	0.000	0.000	0.000	0.000
386	A	389	ASP	-1	-0.906	-0.959	38.026	-8.006	-8.006	0.000	0.000	0.000	0.000
387	A	390	ASP	-1	-0.860	-0.924	38.558	-7.998	-7.998	0.000	0.000	0.000	0.000
388	A	391	ASN	0	0.008	-0.011	36.216	-0.540	-0.540	0.000	0.000	0.000	0.000
389	A	392	GLN	0	-0.071	-0.040	36.660	-0.108	-0.108	0.000	0.000	0.000	0.000
390	A	393	ILE	0	0.005	0.004	30.294	0.050	0.050	0.000	0.000	0.000	0.000
391	A	394	ALA	0	-0.020	-0.010	32.613	0.033	0.033	0.000	0.000	0.000	0.000
392	A	395	PHE	0	-0.007	0.005	25.541	-0.024	-0.024	0.000	0.000	0.000	0.000
393	A	396	SER	0	0.020	0.011	29.558	0.060	0.060	0.000	0.000	0.000	0.000
394	A	397	ARG	1	0.842	0.905	19.756	14.443	14.443	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.070	0.042	26.075	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	399	SER	0	-0.016	-0.008	27.196	0.208	0.208	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.034	-0.027	23.073	0.412	0.412	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.028	-0.002	27.736	0.033	0.033	0.000	0.000	0.000	0.000
399	A	402	PHE	0	-0.027	-0.004	28.570	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	403	VAL	0	0.001	0.011	27.753	0.043	0.043	0.000	0.000	0.000	0.000
401	A	404	ALA	0	0.003	0.003	30.733	0.117	0.117	0.000	0.000	0.000	0.000
402	A	405	PHE	0	0.035	-0.001	27.847	-0.058	-0.058	0.000	0.000	0.000	0.000
403	A	406	THR	0	-0.070	-0.057	34.084	0.165	0.165	0.000	0.000	0.000	0.000
404	A	407	ASN	0	-0.004	-0.008	34.700	0.029	0.029	0.000	0.000	0.000	0.000
405	A	408	GLY	0	0.006	-0.006	37.167	0.119	0.119	0.000	0.000	0.000	0.000
406	A	409	GLY	0	0.011	0.022	40.692	0.042	0.042	0.000	0.000	0.000	0.000
407	A	410	ASP	-1	-0.834	-0.889	41.832	-7.409	-7.409	0.000	0.000	0.000	0.000
408	A	411	LEU	0	-0.020	0.017	37.382	0.095	0.095	0.000	0.000	0.000	0.000
409	A	412	ASN	0	-0.032	-0.032	41.584	0.007	0.007	0.000	0.000	0.000	0.000
410	A	413	GLN	0	-0.007	0.003	40.938	0.169	0.169	0.000	0.000	0.000	0.000
411	A	414	ASN	0	-0.046	-0.019	42.078	-0.163	-0.163	0.000	0.000	0.000	0.000
412	A	415	LEU	0	0.018	0.002	37.044	-0.028	-0.028	0.000	0.000	0.000	0.000
413	A	416	ASN	0	-0.014	-0.014	36.006	0.077	0.077	0.000	0.000	0.000	0.000
414	A	417	THR	0	0.001	-0.018	34.277	-0.261	-0.261	0.000	0.000	0.000	0.000
415	A	418	GLY	0	-0.004	-0.006	32.626	-0.344	-0.344	0.000	0.000	0.000	0.000
416	A	419	LEU	0	-0.048	-0.009	30.823	-0.156	-0.156	0.000	0.000	0.000	0.000
417	A	420	PRO	0	-0.008	-0.010	32.774	0.318	0.318	0.000	0.000	0.000	0.000
418	A	421	ALA	0	0.037	0.043	35.970	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	422	GLY	0	-0.030	-0.022	38.689	-0.096	-0.096	0.000	0.000	0.000	0.000
420	A	423	THR	0	-0.020	-0.003	39.678	0.077	0.077	0.000	0.000	0.000	0.000
421	A	424	TYR	0	-0.005	-0.029	32.895	-0.242	-0.242	0.000	0.000	0.000	0.000
422	A	425	CYS	0	0.017	0.000	34.664	0.035	0.035	0.000	0.000	0.000	0.000
423	A	426	ASP	-1	-0.729	-0.847	33.767	-9.590	-9.590	0.000	0.000	0.000	0.000
424	A	427	VAL	0	-0.053	-0.025	28.458	0.097	0.097	0.000	0.000	0.000	0.000
425	A	428	ILE	0	-0.020	0.008	29.554	-0.257	-0.257	0.000	0.000	0.000	0.000
426	A	429	SER	0	-0.028	-0.054	32.599	0.160	0.160	0.000	0.000	0.000	0.000
427	A	430	GLY	0	-0.009	-0.017	35.126	0.258	0.258	0.000	0.000	0.000	0.000
428	A	431	GLU	-1	-0.862	-0.909	32.375	-10.089	-10.089	0.000	0.000	0.000	0.000
429	A	432	LEU	0	-0.010	0.002	33.074	0.344	0.344	0.000	0.000	0.000	0.000
430	A	433	SER	0	0.015	-0.001	34.323	-0.160	-0.160	0.000	0.000	0.000	0.000
431	A	434	GLY	0	-0.001	-0.001	36.976	0.211	0.211	0.000	0.000	0.000	0.000
432	A	435	GLY	0	-0.014	0.001	38.443	0.193	0.193	0.000	0.000	0.000	0.000
433	A	436	SER	0	-0.062	-0.033	39.487	0.230	0.230	0.000	0.000	0.000	0.000
434	A	438	THR	0	0.010	-0.002	36.774	0.181	0.181	0.000	0.000	0.000	0.000
435	A	439	GLY	0	0.041	0.027	38.567	0.097	0.097	0.000	0.000	0.000	0.000
436	A	440	LYS	1	0.781	0.881	38.532	8.405	8.405	0.000	0.000	0.000	0.000
437	A	441	SER	0	-0.015	-0.013	38.252	-0.153	-0.153	0.000	0.000	0.000	0.000
438	A	442	VAL	0	0.002	0.006	37.324	0.142	0.142	0.000	0.000	0.000	0.000
439	A	443	THR	0	-0.020	-0.007	39.178	-0.038	-0.038	0.000	0.000	0.000	0.000
440	A	444	VAL	0	-0.019	0.001	36.429	0.060	0.060	0.000	0.000	0.000	0.000
441	A	445	GLY	0	0.029	0.010	39.897	0.112	0.112	0.000	0.000	0.000	0.000
442	A	446	ASP	-1	-0.930	-0.984	40.699	-7.420	-7.420	0.000	0.000	0.000	0.000
443	A	447	ASN	0	-0.072	-0.018	40.990	-0.171	-0.171	0.000	0.000	0.000	0.000
444	A	448	GLY	0	0.074	0.054	37.634	-0.091	-0.091	0.000	0.000	0.000	0.000
445	A	449	SER	0	-0.074	-0.035	37.806	-0.117	-0.117	0.000	0.000	0.000	0.000
446	A	450	ALA	0	0.062	0.018	38.845	0.062	0.062	0.000	0.000	0.000	0.000
447	A	451	ASP	-1	-0.881	-0.921	40.832	-7.166	-7.166	0.000	0.000	0.000	0.000
448	A	452	ILE	0	-0.040	-0.019	37.336	-0.104	-0.104	0.000	0.000	0.000	0.000
449	A	453	SER	0	0.018	0.002	40.437	0.137	0.137	0.000	0.000	0.000	0.000
450	A	454	LEU	0	-0.065	-0.025	35.990	-0.094	-0.094	0.000	0.000	0.000	0.000
451	A	455	GLY	0	0.017	0.012	40.218	0.056	0.056	0.000	0.000	0.000	0.000
452	A	456	SER	0	-0.048	-0.059	40.627	-0.139	-0.139	0.000	0.000	0.000	0.000
453	A	457	ALA	0	-0.032	-0.028	41.300	-0.114	-0.114	0.000	0.000	0.000	0.000
454	A	458	GLU	-1	-0.787	-0.852	39.801	-7.949	-7.949	0.000	0.000	0.000	0.000
455	A	459	ASP	-1	-0.884	-0.937	38.038	-8.101	-8.101	0.000	0.000	0.000	0.000
456	A	460	ASP	-1	-0.828	-0.907	33.436	-9.795	-9.795	0.000	0.000	0.000	0.000
457	A	461	GLY	0	0.052	0.008	34.914	0.209	0.209	0.000	0.000	0.000	0.000
458	A	462	VAL	0	-0.029	-0.028	30.040	-0.130	-0.130	0.000	0.000	0.000	0.000
459	A	463	LEU	0	0.003	0.013	33.360	0.206	0.206	0.000	0.000	0.000	0.000
460	A	464	ALA	0	0.004	-0.003	29.081	-0.198	-0.198	0.000	0.000	0.000	0.000
461	A	465	ILE	0	-0.001	0.013	31.226	0.123	0.123	0.000	0.000	0.000	0.000
462	A	466	HIS	0	0.083	0.022	27.549	-0.242	-0.242	0.000	0.000	0.000	0.000
463	A	467	VAL	0	0.012	0.000	27.820	0.312	0.312	0.000	0.000	0.000	0.000
464	A	468	ASN	0	-0.033	-0.005	25.166	0.450	0.450	0.000	0.000	0.000	0.000
465	A	469	ALA	0	-0.022	-0.009	29.185	0.048	0.048	0.000	0.000	0.000	0.000
466	A	470	LYS	1	0.835	0.926	31.917	8.886	8.886	0.000	0.000	0.000	0.000
467	A	471	LEU	-1	-0.906	-0.940	34.656	-8.268	-8.268	0.000	0.000	0.000	0.000

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