FMO DATABASE

FMODB ID: Q552Y

Calculation Name: 2RFW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

Ligand 3-letter code: PCA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RFW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8J0K6

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	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8023467.806236
FMO2-HF: Nuclear repulsion	7850404.242762
FMO2-HF: Total energy	-173063.563474
FMO2-MP2: Total energy	-173549.013527

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.
-411.151	-397.857	27.851	-17.094	-24.047	-0.175

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 : 0.776 / q_NPA : 0.894

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	ALA	0	0.029	0.011	3.401	-2.873	-1.028	0.012	-0.934	-0.923	-0.001
40	A	41	LEU	0	0.014	0.007	3.499	-3.358	-3.102	0.011	-0.053	-0.213	0.000
48	A	49	CYS	0	-0.063	-0.019	4.114	5.568	5.751	-0.002	-0.040	-0.141	0.000
64	A	66	ALA	0	-0.039	-0.018	2.107	-8.728	-7.417	1.499	-1.089	-1.721	-0.005
65	A	67	GLU	-1	-0.886	-0.956	2.464	-58.685	-56.210	3.214	-2.882	-2.807	-0.037
66	A	68	LYS	1	0.766	0.872	5.118	32.965	33.003	-0.001	-0.005	-0.032	0.000
67	A	70	MET	0	-0.088	-0.003	2.953	-15.422	-13.546	0.240	-0.975	-1.141	-0.008
68	A	71	ILE	0	0.012	0.008	2.240	2.755	3.352	1.679	-0.546	-1.729	-0.004
69	A	72	GLU	-1	-0.698	-0.834	4.958	-26.257	-26.300	-0.001	-0.003	0.047	0.000
157	A	160	SER	0	-0.038	-0.025	3.598	3.962	4.622	0.002	-0.322	-0.340	-0.001
158	A	161	ASN	0	-0.040	-0.025	1.886	-48.468	-49.533	13.138	-6.570	-5.503	-0.063
159	A	162	GLN	0	-0.048	-0.026	2.830	17.061	17.640	0.090	0.473	-1.141	-0.002
160	A	163	ALA	0	-0.008	0.002	3.196	6.073	6.535	0.025	-0.087	-0.400	0.000
161	A	164	GLY	0	0.056	-0.014	4.584	5.852	5.976	-0.001	-0.006	-0.117	0.000
166	A	169	THR	0	-0.022	-0.021	3.699	-1.191	-1.017	0.003	-0.029	-0.148	0.000
179	A	182	PHE	0	-0.034	-0.048	2.371	-14.517	-12.865	7.331	-2.860	-6.123	-0.043
180	A	183	VAL	0	0.041	0.038	5.291	2.445	2.472	-0.001	-0.003	-0.022	0.000
182	A	185	GLY	0	-0.036	-0.020	2.916	-0.338	-0.094	0.095	-0.106	-0.233	0.000
183	A	186	LYS	1	0.820	0.932	2.922	22.902	24.653	0.519	-1.047	-1.223	-0.011
184	A	187	ALA	0	0.009	0.006	4.828	-0.571	-0.423	-0.001	-0.010	-0.137	0.000
4	A	4	GLY	0	0.006	-0.005	6.084	1.768	1.768	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.099	-0.068	7.953	3.001	3.001	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.817	-0.927	11.312	-20.186	-20.186	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.099	-0.049	12.173	1.851	1.851	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.001	0.011	12.262	-1.423	-1.423	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.674	-0.817	11.398	-21.227	-21.227	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.108	-0.047	13.513	0.868	0.868	0.000	0.000	0.000	0.000
11	A	11	HIS	1	0.804	0.901	12.500	19.974	19.974	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.018	0.024	17.370	0.793	0.793	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.002	-0.001	20.650	-0.225	-0.225	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.006	0.000	22.684	0.122	0.122	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.082	-0.042	24.495	0.092	0.092	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.100	0.042	23.950	0.091	0.091	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.036	-0.027	28.214	0.363	0.363	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.889	0.971	25.411	11.170	11.170	0.000	0.000	0.000	0.000
19	A	19	CYS	0	0.053	0.050	31.808	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.006	-0.007	35.347	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.030	-0.021	37.704	0.120	0.120	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.074	0.061	40.130	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.014	41.401	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.153	-0.082	40.120	0.116	0.116	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.004	-0.008	33.609	0.170	0.170	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.024	-0.021	30.014	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.064	-0.019	25.469	0.040	0.040	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.026	-0.024	26.642	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.001	0.001	21.826	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.802	-0.909	17.624	-15.846	-15.846	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.002	0.008	17.834	-0.154	-0.154	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.035	-0.023	11.539	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.012	0.016	12.255	0.372	0.372	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.711	-0.833	10.170	-26.444	-26.444	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.005	-0.016	5.334	0.077	0.077	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.003	-0.012	7.490	-3.753	-3.753	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.031	0.026	9.155	0.183	0.183	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.668	0.842	7.495	27.226	27.226	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.040	0.016	9.278	-0.832	-0.832	0.000	0.000	0.000	0.000
41	A	42	HIS	1	0.755	0.860	6.989	29.351	29.351	0.000	0.000	0.000	0.000
42	A	43	ASP	0	0.037	-0.005	7.595	-3.227	-3.227	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.874	-0.944	9.528	-21.563	-21.563	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.045	-0.007	12.050	1.554	1.554	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.037	-0.012	12.703	0.493	0.493	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.019	0.020	13.465	0.615	0.615	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.035	0.018	11.221	-1.394	-1.394	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.007	-0.024	8.855	-0.875	-0.875	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.910	-0.964	10.615	-17.237	-17.237	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.006	0.026	14.173	0.287	0.287	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.002	0.010	15.216	-0.789	-0.789	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.008	0.018	14.442	-0.447	-0.447	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.006	0.005	5.999	-1.905	-1.905	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.029	-0.037	11.706	1.307	1.307	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.006	-0.021	12.853	-1.076	-1.076	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.014	0.015	11.116	0.257	0.257	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.059	-0.032	5.977	-4.302	-4.302	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.080	-0.032	10.486	2.410	2.410	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.019	-0.028	10.463	0.811	0.811	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.089	0.026	8.446	-3.128	-3.128	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.040	-0.030	6.778	-6.474	-6.474	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.688	-0.818	5.987	-34.178	-34.178	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.032	0.016	8.554	-0.698	-0.698	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.037	-0.022	11.364	0.362	0.362	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.013	0.003	13.616	1.043	1.043	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.904	-0.951	16.590	-12.767	-12.767	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.009	-0.035	14.195	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.034	-0.006	19.549	0.202	0.202	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.011	-0.003	22.490	0.252	0.252	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.033	-0.026	16.827	0.324	0.324	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.031	-0.037	13.367	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.003	0.008	19.354	0.098	0.098	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.010	0.009	20.350	0.474	0.474	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.051	-0.042	22.307	0.229	0.229	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.012	0.002	23.660	0.152	0.152	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.035	-0.029	25.731	0.304	0.304	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.009	0.004	28.878	0.262	0.262	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.841	-0.917	27.823	-10.060	-10.060	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.002	0.007	27.850	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.020	-0.005	20.978	-0.229	-0.229	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.039	-0.012	25.538	0.313	0.313	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.011	-0.012	20.597	-0.480	-0.480	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.941	0.972	24.090	11.345	11.345	0.000	0.000	0.000	0.000
91	A	94	PHE	0	0.002	0.011	23.568	-0.533	-0.533	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.014	0.020	23.385	-0.461	-0.461	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.035	0.003	22.231	0.240	0.240	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.893	0.970	23.383	10.280	10.280	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.014	-0.007	20.168	-0.164	-0.164	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.923	-0.958	24.534	-11.209	-11.209	0.000	0.000	0.000	0.000
97	A	100	TYR	0	-0.090	-0.053	19.956	0.009	0.009	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.029	0.020	21.219	-0.474	-0.474	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.056	-0.038	22.295	0.594	0.594	0.000	0.000	0.000	0.000
100	A	103	ASN	0	0.004	0.009	17.960	-1.054	-1.054	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.003	-0.008	19.704	0.707	0.707	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.043	0.032	19.447	-0.560	-0.560	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.064	-0.035	16.993	-0.520	-0.520	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.882	0.936	11.719	20.734	20.734	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.018	-0.009	14.759	-1.240	-1.240	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.015	-0.022	11.368	0.940	0.940	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.034	0.020	16.356	0.028	0.028	0.000	0.000	0.000	0.000
108	A	111	MET	0	-0.061	-0.016	12.981	-0.563	-0.563	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.028	-0.014	17.572	1.546	1.546	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.021	0.020	18.883	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.006	-0.005	15.239	-0.663	-0.663	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.859	-0.941	12.824	-22.230	-22.230	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.852	0.931	12.193	14.594	14.594	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.042	-0.001	10.096	1.173	1.173	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.070	-0.046	15.886	0.634	0.634	0.000	0.000	0.000	0.000
116	A	119	MET	0	0.001	0.022	17.737	-0.395	-0.395	0.000	0.000	0.000	0.000
117	A	120	PHE	0	-0.002	-0.001	20.646	0.688	0.688	0.000	0.000	0.000	0.000
118	A	121	ASN	0	0.003	-0.001	23.987	-0.466	-0.466	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.047	0.033	24.585	0.371	0.371	0.000	0.000	0.000	0.000
120	A	123	MET	0	-0.025	-0.010	28.274	0.474	0.474	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.030	-0.009	31.153	0.019	0.019	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.096	-0.054	29.955	0.462	0.462	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.716	-0.829	32.541	-8.322	-8.322	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.009	-0.005	26.893	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.008	-0.005	30.575	0.265	0.265	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.011	0.004	29.067	-0.372	-0.372	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.821	-0.874	31.167	-8.368	-8.368	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.009	-0.006	29.712	-0.387	-0.387	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.879	-0.928	31.642	-8.306	-8.306	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.071	0.028	30.720	-0.263	-0.263	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.021	-0.007	32.297	0.006	0.006	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.071	-0.038	32.209	0.086	0.086	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.020	0.004	28.813	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.746	-0.877	31.465	-8.114	-8.114	0.000	0.000	0.000	0.000
135	A	138	CYS	0	-0.099	-0.020	31.784	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.030	0.012	30.267	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.088	-0.033	26.188	-0.395	-0.395	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.002	-0.016	24.933	0.415	0.415	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.034	-0.013	24.562	-0.417	-0.417	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.030	0.017	22.584	0.439	0.439	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.051	-0.026	23.119	-0.420	-0.420	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.004	-0.014	17.433	0.476	0.476	0.000	0.000	0.000	0.000
143	A	146	PHE	0	0.018	0.004	21.145	-0.353	-0.353	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.057	0.022	16.275	0.265	0.265	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.005	0.015	18.149	-0.398	-0.398	0.000	0.000	0.000	0.000
146	A	149	MET	0	-0.019	-0.006	11.633	-0.269	-0.269	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.814	-0.892	11.542	-23.742	-23.742	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.854	-0.943	12.856	-17.654	-17.654	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.827	-0.923	10.684	-25.735	-25.735	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.025	0.011	8.799	-2.490	-2.490	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.041	0.025	7.513	-3.879	-3.879	0.000	0.000	0.000	0.000
152	A	155	MET	0	-0.083	-0.033	6.361	-3.721	-3.721	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.050	-0.019	7.988	0.644	0.644	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.033	-0.049	10.207	0.867	0.867	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.037	-0.007	5.978	0.660	0.660	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.028	0.015	5.578	-7.717	-7.717	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.007	0.007	6.651	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.834	0.928	8.871	27.295	27.295	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.035	-0.016	6.170	1.104	1.104	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.052	0.039	8.087	-0.851	-0.851	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.007	0.003	6.676	2.566	2.566	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.004	-0.019	8.566	2.040	2.040	0.000	0.000	0.000	0.000
169	A	172	CYS	0	-0.066	-0.010	11.056	-2.089	-2.089	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.742	-0.853	13.914	-16.335	-16.335	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.005	-0.007	17.523	-0.252	-0.252	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.013	0.007	18.614	0.959	0.959	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.059	-0.034	13.025	1.015	1.015	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.026	0.012	12.902	-0.799	-0.799	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.819	0.892	12.358	15.373	15.373	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.850	-0.920	13.400	-20.105	-20.105	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.045	0.006	8.021	-1.237	-1.237	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.850	0.929	6.544	25.541	25.541	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.054	0.030	6.786	-1.815	-1.815	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.014	-0.025	5.610	4.276	4.276	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.007	0.012	8.969	2.408	2.408	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.874	-0.949	10.903	-20.836	-20.836	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.005	0.001	13.849	0.675	0.675	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.089	-0.046	11.117	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.922	0.964	15.037	14.541	14.541	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.005	-0.011	17.525	-0.236	-0.236	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.049	-0.034	18.609	0.723	0.723	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.078	-0.049	20.963	0.009	0.009	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.018	-0.005	23.755	0.318	0.318	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.743	-0.852	18.841	-15.410	-15.410	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.035	-0.026	20.530	-0.361	-0.361	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.023	-0.023	16.245	-0.669	-0.669	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.004	0.011	14.660	-1.603	-1.603	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.048	0.005	14.736	1.035	1.035	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.015	0.012	14.737	-0.742	-0.742	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.041	0.035	12.378	0.318	0.318	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.027	-0.009	12.302	1.153	1.153	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.017	-0.008	9.240	0.209	0.209	0.000	0.000	0.000	0.000
204	A	207	GLY	0	0.089	0.034	12.494	-0.413	-0.413	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.068	-0.058	10.932	-0.278	-0.278	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.032	0.001	18.192	0.496	0.496	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.786	-0.866	20.359	-14.545	-14.545	0.000	0.000	0.000	0.000
208	A	213	ILE	0	-0.023	-0.018	22.038	0.663	0.663	0.000	0.000	0.000	0.000
209	A	214	ASP	0	0.038	-0.018	22.458	-0.117	-0.117	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.030	-0.021	25.356	0.464	0.464	0.000	0.000	0.000	0.000
211	A	216	TRP	0	-0.007	-0.011	26.764	0.540	0.540	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.811	-0.904	24.614	-12.282	-12.282	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.009	-0.021	27.578	0.499	0.499	0.000	0.000	0.000	0.000
214	A	219	ASN	0	0.133	0.068	28.962	-0.131	-0.131	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.031	-0.003	31.635	0.188	0.188	0.000	0.000	0.000	0.000
216	A	221	TYR	0	-0.067	-0.070	35.021	0.442	0.442	0.000	0.000	0.000	0.000
217	A	222	ALA	0	0.016	0.022	34.266	0.215	0.215	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.009	-0.013	31.999	-0.142	-0.142	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.004	-0.007	30.119	0.271	0.271	0.000	0.000	0.000	0.000
220	A	225	PHE	0	-0.011	0.019	29.571	-0.307	-0.307	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.032	-0.003	27.474	0.400	0.400	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.038	-0.004	26.952	-0.548	-0.548	0.000	0.000	0.000	0.000
223	A	228	HIS	1	0.866	0.926	24.137	12.193	12.193	0.000	0.000	0.000	0.000
224	A	229	ALA	0	0.007	0.008	24.918	-0.300	-0.300	0.000	0.000	0.000	0.000
225	A	230	CYS	0	-0.006	0.014	20.939	0.015	0.015	0.000	0.000	0.000	0.000
226	A	231	THR	0	0.009	0.001	24.392	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	THR	0	-0.096	-0.057	19.465	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	233	ASN	0	0.035	0.028	20.783	-0.314	-0.314	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.822	-0.913	17.662	-14.306	-14.306	0.000	0.000	0.000	0.000
230	A	235	TYR	0	0.017	0.006	9.069	-0.996	-0.996	0.000	0.000	0.000	0.000
231	A	236	HIS	0	-0.081	-0.042	14.100	0.267	0.267	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.014	0.011	10.427	-0.340	-0.340	0.000	0.000	0.000	0.000
233	A	238	CYS	0	-0.120	-0.018	13.419	0.456	0.456	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.842	-0.936	15.094	-19.774	-19.774	0.000	0.000	0.000	0.000
235	A	240	THR	0	0.048	-0.003	16.574	1.266	1.266	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.001	0.011	18.372	0.032	0.032	0.000	0.000	0.000	0.000
237	A	242	ASN	0	-0.135	-0.062	20.315	1.123	1.123	0.000	0.000	0.000	0.000
238	A	244	GLY	0	0.078	0.056	19.846	0.380	0.380	0.000	0.000	0.000	0.000
239	A	245	GLY	0	0.003	0.001	20.916	-0.649	-0.649	0.000	0.000	0.000	0.000
240	A	246	THR	0	0.013	-0.019	21.483	0.511	0.511	0.000	0.000	0.000	0.000
241	A	247	TYR	0	-0.042	0.001	16.197	0.569	0.569	0.000	0.000	0.000	0.000
242	A	248	SER	0	-0.007	-0.015	20.099	-0.763	-0.763	0.000	0.000	0.000	0.000
243	A	249	GLU	-1	-0.995	-0.982	21.947	-11.177	-11.177	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.831	-0.925	25.089	-10.302	-10.302	0.000	0.000	0.000	0.000
245	A	251	ARG	1	0.855	0.919	24.617	11.347	11.347	0.000	0.000	0.000	0.000
246	A	252	PHE	0	-0.021	-0.034	25.438	-0.257	-0.257	0.000	0.000	0.000	0.000
247	A	253	ALA	0	-0.010	0.015	25.161	0.127	0.127	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.036	0.007	22.673	-0.626	-0.626	0.000	0.000	0.000	0.000
249	A	255	LYS	1	0.907	0.960	20.242	14.524	14.524	0.000	0.000	0.000	0.000
250	A	257	ASP	-1	-0.750	-0.877	23.357	-10.550	-10.550	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.050	0.034	23.806	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	259	ASN	0	-0.052	-0.022	24.806	-0.321	-0.321	0.000	0.000	0.000	0.000
253	A	260	GLY	0	0.024	0.008	28.176	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	261	CYS	0	-0.074	-0.039	29.089	0.335	0.335	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.817	-0.904	31.320	-9.133	-9.133	0.000	0.000	0.000	0.000
256	A	263	TYR	0	0.017	-0.021	32.721	0.338	0.338	0.000	0.000	0.000	0.000
257	A	264	ASN	0	0.038	0.029	33.949	0.147	0.147	0.000	0.000	0.000	0.000
258	A	265	PRO	0	-0.001	-0.017	35.647	0.200	0.200	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.033	-0.007	38.637	0.214	0.214	0.000	0.000	0.000	0.000
260	A	267	ARG	1	0.823	0.909	34.491	8.842	8.842	0.000	0.000	0.000	0.000
261	A	268	MET	0	-0.021	0.000	37.460	0.213	0.213	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.029	0.024	41.081	0.172	0.172	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.076	-0.050	42.909	0.334	0.334	0.000	0.000	0.000	0.000
264	A	271	PRO	0	0.032	0.013	42.840	-0.156	-0.156	0.000	0.000	0.000	0.000
265	A	272	ASP	-1	-0.918	-0.972	43.634	-6.579	-6.579	0.000	0.000	0.000	0.000
266	A	273	PHE	0	-0.009	-0.006	39.392	0.042	0.042	0.000	0.000	0.000	0.000
267	A	274	TYR	0	0.004	-0.024	33.844	0.037	0.037	0.000	0.000	0.000	0.000
268	A	275	GLY	0	0.062	0.026	38.659	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.851	0.945	37.216	8.156	8.156	0.000	0.000	0.000	0.000
270	A	277	GLY	0	-0.056	-0.019	41.468	0.150	0.150	0.000	0.000	0.000	0.000
271	A	278	LYS	1	0.848	0.951	42.520	7.164	7.164	0.000	0.000	0.000	0.000
272	A	279	THR	0	-0.059	-0.030	44.461	0.085	0.085	0.000	0.000	0.000	0.000
273	A	280	LEU	0	-0.030	0.001	37.566	0.055	0.055	0.000	0.000	0.000	0.000
274	A	281	ASP	-1	-0.761	-0.864	40.650	-7.358	-7.358	0.000	0.000	0.000	0.000
275	A	282	THR	0	-0.038	-0.019	36.450	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	283	SER	0	-0.060	-0.051	37.278	-0.225	-0.225	0.000	0.000	0.000	0.000
277	A	284	ARG	1	0.765	0.866	38.632	7.213	7.213	0.000	0.000	0.000	0.000
278	A	285	LYS	1	0.884	0.947	33.724	8.761	8.761	0.000	0.000	0.000	0.000
279	A	286	PHE	0	-0.011	0.003	34.370	0.270	0.270	0.000	0.000	0.000	0.000
280	A	287	THR	0	-0.006	-0.017	35.050	-0.196	-0.196	0.000	0.000	0.000	0.000
281	A	288	VAL	0	-0.009	-0.001	32.374	0.247	0.247	0.000	0.000	0.000	0.000
282	A	289	VAL	0	-0.022	-0.016	33.402	-0.222	-0.222	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.001	-0.001	30.998	0.115	0.115	0.000	0.000	0.000	0.000
284	A	291	ARG	1	0.806	0.889	32.398	7.818	7.818	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.019	-0.012	29.008	-0.075	-0.075	0.000	0.000	0.000	0.000
286	A	293	GLU	-1	-0.881	-0.952	32.676	-8.099	-8.099	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.889	-0.935	34.535	-8.598	-8.598	0.000	0.000	0.000	0.000
288	A	295	ASN	0	-0.062	-0.043	35.563	0.056	0.056	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.839	0.910	36.374	7.677	7.677	0.000	0.000	0.000	0.000
290	A	297	LEU	0	-0.005	0.023	30.131	-0.221	-0.221	0.000	0.000	0.000	0.000
291	A	298	SER	0	0.003	0.016	34.823	0.127	0.127	0.000	0.000	0.000	0.000
292	A	299	GLN	0	-0.012	-0.028	31.760	-0.070	-0.070	0.000	0.000	0.000	0.000
293	A	300	TYR	0	-0.040	-0.020	36.329	0.275	0.275	0.000	0.000	0.000	0.000
294	A	301	PHE	0	0.042	0.020	35.106	-0.203	-0.203	0.000	0.000	0.000	0.000
295	A	302	ILE	0	-0.018	-0.014	38.599	0.257	0.257	0.000	0.000	0.000	0.000
296	A	303	GLN	0	0.001	-0.011	39.438	-0.084	-0.084	0.000	0.000	0.000	0.000
297	A	304	ASP	-1	-0.853	-0.920	41.735	-6.953	-6.953	0.000	0.000	0.000	0.000
298	A	305	GLY	0	-0.034	-0.013	43.651	0.181	0.181	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.913	0.955	45.376	6.468	6.468	0.000	0.000	0.000	0.000
300	A	307	LYS	1	0.893	0.975	42.477	7.029	7.029	0.000	0.000	0.000	0.000
301	A	308	ILE	0	-0.071	-0.039	41.971	0.206	0.206	0.000	0.000	0.000	0.000
302	A	309	GLU	-1	-0.865	-0.932	41.454	-7.139	-7.139	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.025	0.019	37.510	0.085	0.085	0.000	0.000	0.000	0.000
304	A	311	PRO	0	-0.017	0.022	41.387	0.085	0.085	0.000	0.000	0.000	0.000
305	A	312	PRO	0	0.008	0.006	42.924	-0.163	-0.163	0.000	0.000	0.000	0.000
306	A	313	PRO	0	0.038	0.024	42.032	0.045	0.045	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.091	-0.038	44.428	0.140	0.140	0.000	0.000	0.000	0.000
308	A	315	TRP	0	-0.046	-0.030	42.095	0.223	0.223	0.000	0.000	0.000	0.000
309	A	316	GLU	-1	-0.907	-0.960	46.832	-6.086	-6.086	0.000	0.000	0.000	0.000
310	A	317	GLY	0	-0.013	-0.010	47.952	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	318	MET	0	-0.019	0.005	40.564	-0.124	-0.124	0.000	0.000	0.000	0.000
312	A	319	PRO	0	-0.029	-0.012	43.384	0.167	0.167	0.000	0.000	0.000	0.000
313	A	320	ASN	0	-0.011	-0.010	45.507	-0.115	-0.115	0.000	0.000	0.000	0.000
314	A	321	SER	0	-0.060	-0.055	43.296	0.068	0.068	0.000	0.000	0.000	0.000
315	A	322	SER	0	-0.023	-0.022	40.670	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	323	GLU	-1	-0.842	-0.887	38.448	-7.631	-7.631	0.000	0.000	0.000	0.000
317	A	324	ILE	0	0.003	-0.005	33.228	0.061	0.061	0.000	0.000	0.000	0.000
318	A	325	THR	0	0.018	-0.032	36.403	-0.107	-0.107	0.000	0.000	0.000	0.000
319	A	326	PRO	0	0.020	0.007	38.064	-0.046	-0.046	0.000	0.000	0.000	0.000
320	A	327	GLU	-1	-0.863	-0.902	39.269	-7.420	-7.420	0.000	0.000	0.000	0.000
321	A	328	LEU	0	0.002	0.017	37.046	0.079	0.079	0.000	0.000	0.000	0.000
322	A	330	SER	0	-0.041	-0.022	37.515	-0.071	-0.071	0.000	0.000	0.000	0.000
323	A	331	THR	0	0.018	-0.005	40.248	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	332	MET	0	-0.030	0.002	35.326	0.061	0.061	0.000	0.000	0.000	0.000
325	A	333	PHE	0	-0.029	-0.017	33.611	-0.088	-0.088	0.000	0.000	0.000	0.000
326	A	334	ASP	-1	-0.944	-0.966	39.721	-7.022	-7.022	0.000	0.000	0.000	0.000
327	A	335	VAL	0	-0.009	-0.012	42.650	0.100	0.100	0.000	0.000	0.000	0.000
328	A	336	PHE	0	-0.043	-0.039	37.353	0.072	0.072	0.000	0.000	0.000	0.000
329	A	337	ASN	0	-0.126	-0.045	40.340	0.014	0.014	0.000	0.000	0.000	0.000
330	A	338	ASP	-1	-0.834	-0.914	36.737	-8.417	-8.417	0.000	0.000	0.000	0.000
331	A	339	ARG	1	0.786	0.884	31.083	9.790	9.790	0.000	0.000	0.000	0.000
332	A	340	ASN	0	0.066	0.037	33.945	-0.452	-0.452	0.000	0.000	0.000	0.000
333	A	341	ARG	1	0.777	0.866	25.554	11.226	11.226	0.000	0.000	0.000	0.000
334	A	342	PHE	0	0.051	0.027	30.628	-0.201	-0.201	0.000	0.000	0.000	0.000
335	A	343	GLU	-1	-0.889	-0.958	31.767	-8.572	-8.572	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.895	-0.918	31.024	-9.938	-9.938	0.000	0.000	0.000	0.000
337	A	345	VAL	0	-0.063	-0.022	26.663	-0.139	-0.139	0.000	0.000	0.000	0.000
338	A	346	GLY	0	-0.020	-0.018	29.302	-0.236	-0.236	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.062	0.045	32.066	0.147	0.147	0.000	0.000	0.000	0.000
340	A	348	PHE	0	0.002	-0.005	32.041	-0.290	-0.290	0.000	0.000	0.000	0.000
341	A	349	GLU	-1	-0.812	-0.893	32.959	-8.755	-8.755	0.000	0.000	0.000	0.000
342	A	350	GLN	0	-0.045	-0.007	27.473	-0.377	-0.377	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.010	0.012	28.351	-0.473	-0.473	0.000	0.000	0.000	0.000
344	A	352	ASN	0	0.009	-0.034	29.201	-0.294	-0.294	0.000	0.000	0.000	0.000
345	A	353	ASN	0	-0.110	-0.059	27.319	-0.168	-0.168	0.000	0.000	0.000	0.000
346	A	354	ALA	0	0.027	0.014	24.879	-0.299	-0.299	0.000	0.000	0.000	0.000
347	A	355	LEU	0	0.012	0.004	25.122	-0.375	-0.375	0.000	0.000	0.000	0.000
348	A	356	ARG	1	0.809	0.890	27.450	9.619	9.619	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.016	0.002	20.709	-0.133	-0.133	0.000	0.000	0.000	0.000
350	A	358	PRO	0	-0.069	-0.037	21.051	0.057	0.057	0.000	0.000	0.000	0.000
351	A	359	MET	0	-0.017	0.004	19.749	-0.735	-0.735	0.000	0.000	0.000	0.000
352	A	360	VAL	0	0.005	0.005	15.129	0.389	0.389	0.000	0.000	0.000	0.000
353	A	361	LEU	0	-0.026	-0.008	18.427	0.339	0.339	0.000	0.000	0.000	0.000
354	A	362	VAL	0	-0.026	-0.016	16.878	-0.771	-0.771	0.000	0.000	0.000	0.000
355	A	363	MET	0	-0.001	0.007	19.214	0.873	0.873	0.000	0.000	0.000	0.000
356	A	364	SER	0	-0.008	-0.017	18.835	-0.701	-0.701	0.000	0.000	0.000	0.000
357	A	365	ILE	0	-0.011	0.002	20.492	0.725	0.725	0.000	0.000	0.000	0.000
358	A	366	TRP	0	-0.017	-0.006	17.470	-1.012	-1.012	0.000	0.000	0.000	0.000
359	A	367	ASP	-1	-0.759	-0.887	22.319	-11.982	-11.982	0.000	0.000	0.000	0.000
360	A	368	ASP	-1	-0.754	-0.878	22.856	-12.181	-12.181	0.000	0.000	0.000	0.000
361	A	369	HIS	0	0.024	0.001	22.310	0.472	0.472	0.000	0.000	0.000	0.000
362	A	370	TYR	0	-0.067	-0.031	19.732	0.030	0.030	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.020	-0.017	25.500	0.380	0.380	0.000	0.000	0.000	0.000
364	A	372	ASN	0	-0.026	-0.006	27.681	0.506	0.506	0.000	0.000	0.000	0.000
365	A	373	MET	0	-0.010	0.007	24.767	0.120	0.120	0.000	0.000	0.000	0.000
366	A	374	LEU	0	0.021	0.038	29.156	0.237	0.237	0.000	0.000	0.000	0.000
367	A	375	TRP	0	-0.112	-0.069	25.243	0.412	0.412	0.000	0.000	0.000	0.000
368	A	376	LEU	0	-0.034	0.002	28.351	0.111	0.111	0.000	0.000	0.000	0.000
369	A	377	ASP	-1	-0.789	-0.927	31.514	-9.019	-9.019	0.000	0.000	0.000	0.000
370	A	378	SER	0	0.000	-0.004	34.333	0.283	0.283	0.000	0.000	0.000	0.000
371	A	379	ILE	0	-0.013	-0.020	36.656	0.035	0.035	0.000	0.000	0.000	0.000
372	A	380	TYR	0	0.028	0.022	30.084	-0.175	-0.175	0.000	0.000	0.000	0.000
373	A	381	PRO	0	0.067	0.014	34.240	0.046	0.046	0.000	0.000	0.000	0.000
374	A	382	PRO	0	0.005	-0.005	34.970	0.220	0.220	0.000	0.000	0.000	0.000
375	A	383	GLU	-1	-0.973	-0.976	35.270	-8.400	-8.400	0.000	0.000	0.000	0.000
376	A	384	LYS	1	0.821	0.908	39.779	7.003	7.003	0.000	0.000	0.000	0.000
377	A	385	GLU	-1	-0.875	-0.929	41.651	-6.875	-6.875	0.000	0.000	0.000	0.000
378	A	386	GLY	0	-0.006	-0.005	43.007	0.144	0.144	0.000	0.000	0.000	0.000
379	A	387	GLN	0	-0.030	-0.016	42.647	0.075	0.075	0.000	0.000	0.000	0.000
380	A	388	PRO	0	0.022	0.000	42.856	-0.093	-0.093	0.000	0.000	0.000	0.000
381	A	389	GLY	0	0.050	0.036	39.470	-0.109	-0.109	0.000	0.000	0.000	0.000
382	A	390	ALA	0	-0.031	-0.003	37.995	-0.241	-0.241	0.000	0.000	0.000	0.000
383	A	391	ALA	0	-0.007	-0.010	38.046	-0.171	-0.171	0.000	0.000	0.000	0.000
384	A	392	ARG	1	0.790	0.879	32.710	8.933	8.933	0.000	0.000	0.000	0.000
385	A	393	GLY	0	0.065	0.019	36.685	-0.132	-0.132	0.000	0.000	0.000	0.000
386	A	394	ASP	-1	-0.877	-0.919	38.333	-7.085	-7.085	0.000	0.000	0.000	0.000
387	A	396	PRO	0	0.008	0.016	38.123	0.050	0.050	0.000	0.000	0.000	0.000
388	A	397	THR	0	0.000	0.000	36.934	-0.178	-0.178	0.000	0.000	0.000	0.000
389	A	398	ASP	-1	-0.946	-0.967	36.470	-8.023	-8.023	0.000	0.000	0.000	0.000
390	A	399	SER	0	-0.074	-0.039	34.757	-0.201	-0.201	0.000	0.000	0.000	0.000
391	A	400	GLY	0	0.093	0.031	30.578	-0.077	-0.077	0.000	0.000	0.000	0.000
392	A	401	VAL	0	-0.056	-0.001	29.231	-0.435	-0.435	0.000	0.000	0.000	0.000
393	A	402	PRO	0	-0.024	-0.001	25.508	0.181	0.181	0.000	0.000	0.000	0.000
394	A	403	ALA	0	0.053	0.030	27.676	0.142	0.142	0.000	0.000	0.000	0.000
395	A	404	GLU	-1	-0.907	-0.971	29.192	-9.170	-9.170	0.000	0.000	0.000	0.000
396	A	405	VAL	0	0.003	0.002	28.497	0.280	0.280	0.000	0.000	0.000	0.000
397	A	406	GLU	-1	-0.885	-0.961	25.379	-11.679	-11.679	0.000	0.000	0.000	0.000
398	A	407	ALA	0	-0.069	-0.050	28.491	-0.060	-0.060	0.000	0.000	0.000	0.000
399	A	408	GLN	0	-0.114	-0.040	31.564	0.473	0.473	0.000	0.000	0.000	0.000
400	A	409	PHE	0	0.024	0.003	32.046	0.304	0.304	0.000	0.000	0.000	0.000
401	A	410	PRO	0	-0.017	-0.004	28.833	-0.306	-0.306	0.000	0.000	0.000	0.000
402	A	411	ASP	-1	-0.919	-0.977	28.157	-9.543	-9.543	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.013	0.023	29.178	0.114	0.114	0.000	0.000	0.000	0.000
404	A	413	GLN	0	-0.018	-0.028	27.519	-0.666	-0.666	0.000	0.000	0.000	0.000
405	A	414	VAL	0	-0.014	0.006	25.434	0.360	0.360	0.000	0.000	0.000	0.000
406	A	415	VAL	0	-0.039	-0.022	27.294	-0.270	-0.270	0.000	0.000	0.000	0.000
407	A	416	TRP	0	0.076	0.031	23.793	0.435	0.435	0.000	0.000	0.000	0.000
408	A	417	SER	0	-0.023	-0.025	27.996	0.076	0.076	0.000	0.000	0.000	0.000
409	A	418	ASN	0	-0.036	-0.028	29.961	-0.101	-0.101	0.000	0.000	0.000	0.000
410	A	419	ILE	0	0.004	0.022	25.040	0.134	0.134	0.000	0.000	0.000	0.000
411	A	420	ARG	1	0.854	0.901	29.191	8.630	8.630	0.000	0.000	0.000	0.000
412	A	421	PHE	0	-0.001	-0.006	28.034	-0.168	-0.168	0.000	0.000	0.000	0.000
413	A	422	GLY	0	0.024	0.016	30.639	0.078	0.078	0.000	0.000	0.000	0.000
414	A	423	PRO	0	0.052	0.033	33.050	-0.067	-0.067	0.000	0.000	0.000	0.000
415	A	424	ILE	0	0.008	0.027	35.743	0.050	0.050	0.000	0.000	0.000	0.000
416	A	425	GLY	0	-0.012	-0.003	37.596	0.188	0.188	0.000	0.000	0.000	0.000
417	A	426	SER	0	-0.087	-0.062	36.235	0.115	0.115	0.000	0.000	0.000	0.000
418	A	427	THR	0	-0.046	-0.068	33.411	0.009	0.009	0.000	0.000	0.000	0.000
419	A	428	TYR	0	0.019	-0.015	35.324	0.097	0.097	0.000	0.000	0.000	0.000
420	A	429	ASP	-1	-0.938	-0.966	39.653	-6.950	-6.950	0.000	0.000	0.000	0.000
421	A	430	PHE	-1	-0.886	-0.925	41.957	-7.196	-7.196	0.000	0.000	0.000	0.000

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