FMO DATABASE

FMODB ID: KQ9J3

Calculation Name: 7ODC-A-Xray547

Preferred Name: Ornithine decarboxylase

Target Type: SINGLE PROTEIN

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7ODC

Chain ID: A

ChEMBL ID: CHEMBL2840

UniProt ID: P00860

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	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6518688.144016
FMO2-HF: Nuclear repulsion	6362710.919511
FMO2-HF: Total energy	-155977.224505
FMO2-MP2: Total energy	-156424.772885

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-116.791	-110.504	15.629	-11.247	-10.669	-0.083

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.876

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PHE	0	-0.016	0.001	3.840	1.641	3.686	-0.028	-1.000	-1.017	-0.002
11	A	12	HIS	1	0.974	0.998	4.162	49.852	50.067	-0.001	-0.089	-0.126	0.000
12	A	13	ILE	0	-0.030	-0.023	2.555	2.906	5.044	1.653	-1.475	-2.316	0.011
13	A	14	LEU	0	-0.066	-0.026	3.022	-13.218	-11.729	0.132	-0.852	-0.769	-0.009
14	A	15	ASP	-1	-0.767	-0.873	1.790	-87.580	-86.968	10.519	-6.461	-4.669	-0.089
15	A	16	GLU	0	0.018	0.011	5.165	4.545	4.581	-0.001	-0.003	-0.032	0.000
386	A	411	ARG	1	0.889	0.928	2.110	48.027	47.779	3.355	-1.367	-1.740	0.006
4	A	5	THR	0	0.013	-0.006	7.073	0.152	0.152	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.898	0.949	10.570	19.859	19.859	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.797	-0.857	14.160	-17.021	-17.021	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.873	-0.935	17.049	-15.301	-15.301	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.046	-0.012	12.517	0.065	0.065	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.798	-0.878	9.040	-28.452	-28.452	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.069	-0.034	8.729	1.114	1.114	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.003	0.001	8.625	0.622	0.622	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.033	-0.008	7.584	1.093	1.093	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.054	-0.043	9.815	-0.502	-0.502	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.057	0.016	11.368	-1.035	-1.035	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.979	0.987	12.499	17.922	17.922	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.762	-0.878	11.417	-22.212	-22.212	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.056	-0.032	7.345	-1.775	-1.775	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.001	0.010	10.828	0.144	0.144	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.825	-0.913	14.337	-17.551	-17.551	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.092	-0.056	8.519	-3.158	-3.158	0.000	0.000	0.000	0.000
26	A	27	LYS	0	-0.003	-0.011	10.783	-0.856	-0.856	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.022	0.029	13.299	1.259	1.259	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.002	-0.021	16.054	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.956	-0.972	17.899	-15.161	-15.161	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.108	-0.041	11.699	-0.489	-0.489	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.012	0.031	12.500	-1.250	-1.250	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.061	-0.020	14.132	0.985	0.985	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.001	-0.009	17.241	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.972	-1.010	19.387	-11.954	-11.954	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.837	-0.906	19.393	-15.739	-15.739	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.769	0.887	20.585	14.207	14.207	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.805	-0.918	20.936	-12.759	-12.759	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.058	-0.022	20.657	-0.617	-0.617	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.035	-0.017	15.529	-0.525	-0.525	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.018	-0.020	17.820	0.480	0.480	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.006	0.006	12.521	-1.423	-1.423	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.012	0.001	14.062	1.482	1.482	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.860	-0.947	12.587	-25.026	-25.026	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.035	-0.006	12.010	1.556	1.556	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.014	-0.013	12.777	0.826	0.826	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.845	-0.898	13.540	-14.713	-14.713	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.033	0.020	16.756	1.100	1.100	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.020	0.005	14.233	0.950	0.950	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.876	0.930	16.928	17.716	17.716	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.812	0.917	18.825	14.538	14.538	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.066	0.064	20.685	0.863	0.863	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.001	-0.002	18.135	0.624	0.624	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.825	0.879	22.322	12.240	12.240	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.024	-0.002	24.657	0.438	0.438	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.000	0.002	23.764	0.469	0.469	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.918	0.969	26.412	10.188	10.188	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.071	-0.035	28.267	0.427	0.427	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.026	0.011	30.414	0.406	0.406	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.012	0.015	31.046	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.797	0.884	32.073	7.700	7.700	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.004	0.011	33.106	0.171	0.171	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.027	-0.012	30.094	-0.343	-0.343	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.002	0.008	27.020	0.247	0.247	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.023	-0.028	28.779	-0.248	-0.248	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.026	-0.021	24.802	0.172	0.172	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.021	-0.002	28.173	0.119	0.119	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.008	-0.003	27.129	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.928	0.965	27.820	9.141	9.141	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.111	-0.013	27.535	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.031	0.000	22.216	-0.328	-0.328	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.843	-0.905	24.504	-12.484	-12.484	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.010	0.000	20.131	-0.247	-0.247	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.852	0.910	19.536	14.180	14.180	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.045	0.030	15.403	0.174	0.174	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.024	0.008	17.342	-0.349	-0.349	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.009	0.005	19.447	0.205	0.205	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.009	-0.044	17.395	0.061	0.061	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.049	-0.044	15.844	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.015	-0.011	17.641	0.219	0.219	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.003	0.010	21.220	0.507	0.507	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.019	0.000	17.725	0.491	0.491	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.023	-0.012	17.743	0.247	0.247	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.005	0.006	20.460	0.474	0.474	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.043	-0.012	23.516	0.344	0.344	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.024	0.027	25.985	0.047	0.047	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.026	-0.034	23.900	-0.382	-0.382	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.829	-0.922	29.831	-9.011	-9.011	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.050	-0.009	31.668	-0.393	-0.393	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.053	0.006	33.690	0.351	0.351	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.060	-0.052	34.449	0.281	0.281	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.940	0.961	35.303	8.326	8.326	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.018	0.008	31.257	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.750	-0.869	30.424	-10.145	-10.145	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.022	0.010	30.354	-0.254	-0.254	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.050	-0.040	31.291	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.006	0.014	24.407	-0.179	-0.179	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.023	0.008	26.391	-0.422	-0.422	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.025	-0.025	26.988	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.025	-0.006	27.331	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.049	-0.026	20.973	-0.476	-0.476	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.005	0.007	23.679	-0.306	-0.306	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.052	-0.018	25.180	0.154	0.154	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.002	-0.004	27.421	0.277	0.277	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.049	0.020	30.912	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.909	-0.965	33.624	-9.150	-9.150	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.753	0.874	24.236	11.802	11.802	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.004	0.000	30.987	-0.260	-0.260	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.003	0.010	33.156	0.314	0.314	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.015	-0.025	35.428	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.020	0.008	36.446	0.311	0.311	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.030	0.003	38.408	0.171	0.171	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.019	0.023	40.377	0.102	0.102	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.049	-0.022	43.841	0.237	0.237	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.800	0.904	41.592	7.263	7.263	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.037	0.015	43.442	0.107	0.107	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.059	0.013	44.571	-0.102	-0.102	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.022	-0.020	44.280	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.019	0.013	39.261	-0.255	-0.255	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.041	0.034	41.304	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.976	0.985	43.337	6.553	6.553	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.030	0.033	35.140	0.048	0.048	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.048	0.027	38.762	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.015	0.005	39.831	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.080	-0.058	41.202	0.051	0.051	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.072	-0.038	36.142	-0.202	-0.202	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.061	0.040	36.774	-0.242	-0.242	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.022	0.018	35.386	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.018	-0.013	38.101	0.102	0.102	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.003	0.024	38.175	0.174	0.174	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.022	-0.002	39.196	-0.207	-0.207	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.038	0.040	40.319	0.164	0.164	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.054	-0.040	42.864	0.049	0.049	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.752	-0.878	46.375	-6.871	-6.871	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.009	0.002	48.933	0.181	0.181	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.798	-0.912	51.914	-5.558	-5.558	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.018	0.003	52.547	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.752	-0.847	46.251	-6.965	-6.965	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.027	0.025	50.230	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.020	0.015	52.086	0.008	0.008	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.759	0.851	47.757	6.713	6.713	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.013	0.004	47.098	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.050	0.023	49.609	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.879	0.944	52.651	5.948	5.948	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.090	-0.050	47.996	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.021	-0.029	41.933	0.034	0.034	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.050	0.035	47.465	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.903	0.945	47.338	6.300	6.300	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.007	0.018	44.451	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.821	0.900	42.710	6.930	6.930	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.005	-0.007	43.278	-0.175	-0.175	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.013	0.006	41.047	0.083	0.083	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.001	-0.017	44.283	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.963	0.991	40.407	7.649	7.649	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.006	-0.011	45.294	0.167	0.167	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.080	-0.052	45.819	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	157	THR	-1	-0.914	-0.942	43.811	-6.770	-6.770	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.934	0.959	42.526	7.424	7.424	0.000	0.000	0.000	0.000
158	A	170	PHE	0	-0.033	-0.031	41.512	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	171	GLY	0	0.005	0.016	46.156	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	172	ALA	0	0.004	0.003	47.542	0.142	0.142	0.000	0.000	0.000	0.000
161	A	173	THR	0	0.065	0.039	50.498	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	174	LEU	0	0.123	0.069	50.877	0.073	0.073	0.000	0.000	0.000	0.000
163	A	175	LYS	1	0.923	0.965	54.303	5.344	5.344	0.000	0.000	0.000	0.000
164	A	176	THR	0	-0.060	-0.052	54.985	0.070	0.070	0.000	0.000	0.000	0.000
165	A	177	SER	0	0.021	-0.001	52.446	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	178	ARG	1	0.892	0.934	54.208	5.262	5.262	0.000	0.000	0.000	0.000
167	A	179	LEU	0	0.024	0.015	57.045	0.024	0.024	0.000	0.000	0.000	0.000
168	A	180	LEU	0	-0.073	-0.021	51.853	0.031	0.031	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.038	0.028	51.405	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	182	GLU	-1	-0.791	-0.903	54.830	-5.289	-5.289	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.838	0.904	56.764	5.598	5.598	0.000	0.000	0.000	0.000
172	A	184	ALA	0	-0.016	-0.011	52.590	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	185	LYS	1	0.851	0.936	54.609	5.700	5.700	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.934	-0.958	56.866	-5.115	-5.115	0.000	0.000	0.000	0.000
175	A	187	LEU	0	-0.080	-0.050	55.222	0.014	0.014	0.000	0.000	0.000	0.000
176	A	188	ASN	0	-0.067	-0.027	55.487	-0.114	-0.114	0.000	0.000	0.000	0.000
177	A	189	ILE	0	-0.044	-0.018	49.635	-0.116	-0.116	0.000	0.000	0.000	0.000
178	A	190	ASP	-1	-0.860	-0.927	48.196	-6.486	-6.486	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.026	-0.010	48.020	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	192	ILE	0	0.036	0.019	42.016	0.056	0.056	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.040	0.007	44.276	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.008	0.010	44.250	0.107	0.107	0.000	0.000	0.000	0.000
183	A	195	SER	0	0.029	0.004	40.438	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	196	PHE	0	0.018	0.022	40.436	0.179	0.179	0.000	0.000	0.000	0.000
185	A	197	HIS	0	0.022	0.004	35.799	-0.286	-0.286	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.032	0.036	39.440	0.127	0.127	0.000	0.000	0.000	0.000
187	A	199	GLY	0	-0.015	-0.005	36.814	0.045	0.045	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.013	-0.030	34.033	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	201	GLY	0	-0.014	0.011	36.090	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	202	CYS	0	-0.021	-0.001	39.317	0.144	0.144	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.018	-0.024	38.666	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	204	ASP	-1	-0.817	-0.897	40.411	-7.260	-7.260	0.000	0.000	0.000	0.000
193	A	205	PRO	0	-0.017	-0.019	39.558	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	206	ASP	-1	-0.920	-0.965	41.011	-6.839	-6.839	0.000	0.000	0.000	0.000
195	A	207	THR	0	0.016	0.003	42.988	0.149	0.149	0.000	0.000	0.000	0.000
196	A	208	PHE	0	0.012	-0.014	37.202	0.005	0.005	0.000	0.000	0.000	0.000
197	A	209	VAL	0	-0.033	-0.006	42.064	0.016	0.016	0.000	0.000	0.000	0.000
198	A	210	GLN	0	-0.030	-0.029	44.444	0.112	0.112	0.000	0.000	0.000	0.000
199	A	211	ALA	0	0.049	0.029	43.517	0.096	0.096	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.017	-0.009	42.129	0.024	0.024	0.000	0.000	0.000	0.000
201	A	213	SER	0	-0.013	0.000	44.962	0.111	0.111	0.000	0.000	0.000	0.000
202	A	214	ASP	-1	-0.826	-0.904	48.315	-6.209	-6.209	0.000	0.000	0.000	0.000
203	A	215	ALA	0	0.019	-0.010	45.528	0.083	0.083	0.000	0.000	0.000	0.000
204	A	216	ARG	1	0.788	0.883	47.471	6.388	6.388	0.000	0.000	0.000	0.000
205	A	217	CYS	0	-0.024	-0.015	49.377	0.135	0.135	0.000	0.000	0.000	0.000
206	A	218	VAL	0	-0.009	-0.012	49.655	0.115	0.115	0.000	0.000	0.000	0.000
207	A	219	PHE	0	0.038	-0.004	44.661	0.045	0.045	0.000	0.000	0.000	0.000
208	A	220	ASP	-1	-0.868	-0.899	50.510	-5.914	-5.914	0.000	0.000	0.000	0.000
209	A	221	MET	0	-0.040	-0.025	54.070	0.082	0.082	0.000	0.000	0.000	0.000
210	A	222	ALA	0	0.001	-0.009	51.769	0.082	0.082	0.000	0.000	0.000	0.000
211	A	223	THR	0	-0.017	-0.007	53.140	0.031	0.031	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.937	-0.958	55.137	-5.229	-5.229	0.000	0.000	0.000	0.000
213	A	225	VAL	0	-0.076	-0.023	56.241	0.074	0.074	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.032	0.022	56.936	0.024	0.024	0.000	0.000	0.000	0.000
215	A	227	PHE	0	-0.073	-0.043	51.333	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	228	SER	0	-0.006	-0.003	50.673	0.029	0.029	0.000	0.000	0.000	0.000
217	A	229	MET	0	-0.067	-0.005	47.158	-0.108	-0.108	0.000	0.000	0.000	0.000
218	A	230	HIS	0	0.007	0.004	41.595	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.034	-0.009	38.443	-0.141	-0.141	0.000	0.000	0.000	0.000
220	A	232	LEU	0	0.022	0.013	40.898	0.151	0.151	0.000	0.000	0.000	0.000
221	A	233	ASP	-1	-0.850	-0.947	37.258	-8.734	-8.734	0.000	0.000	0.000	0.000
222	A	234	ILE	0	-0.007	-0.013	35.272	0.165	0.165	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.038	0.028	36.677	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	236	GLY	0	0.011	-0.010	33.818	-0.288	-0.288	0.000	0.000	0.000	0.000
225	A	237	GLY	0	-0.041	-0.036	33.347	0.269	0.269	0.000	0.000	0.000	0.000
226	A	238	PHE	0	0.005	0.001	30.935	-0.149	-0.149	0.000	0.000	0.000	0.000
227	A	239	PRO	0	0.018	0.019	30.289	-0.286	-0.286	0.000	0.000	0.000	0.000
228	A	240	GLY	0	0.011	-0.007	26.135	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	241	SER	0	-0.078	-0.051	24.687	-0.451	-0.451	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.827	-0.903	25.106	-11.696	-11.696	0.000	0.000	0.000	0.000
231	A	243	ASP	-1	-0.884	-0.925	27.925	-9.638	-9.638	0.000	0.000	0.000	0.000
232	A	244	THR	0	-0.051	-0.018	30.652	0.312	0.312	0.000	0.000	0.000	0.000
233	A	245	LYS	1	0.977	0.987	32.825	8.109	8.109	0.000	0.000	0.000	0.000
234	A	246	LEU	0	0.006	0.020	35.731	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.980	0.989	30.776	9.132	9.132	0.000	0.000	0.000	0.000
236	A	248	PHE	0	0.044	0.010	28.270	0.225	0.225	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.774	-0.874	28.554	-10.435	-10.435	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-1.001	-0.988	32.786	-8.075	-8.075	0.000	0.000	0.000	0.000
239	A	251	ILE	0	0.050	0.028	34.301	0.220	0.220	0.000	0.000	0.000	0.000
240	A	252	THR	0	-0.016	-0.017	32.053	0.208	0.208	0.000	0.000	0.000	0.000
241	A	253	SER	0	-0.087	-0.041	35.412	0.209	0.209	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.034	0.015	37.592	0.186	0.186	0.000	0.000	0.000	0.000
243	A	255	ILE	0	0.022	0.015	36.699	0.144	0.144	0.000	0.000	0.000	0.000
244	A	256	ASN	0	-0.029	-0.019	34.700	0.117	0.117	0.000	0.000	0.000	0.000
245	A	257	PRO	0	0.039	0.015	39.020	0.132	0.132	0.000	0.000	0.000	0.000
246	A	258	ALA	0	0.012	0.019	42.429	0.193	0.193	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.010	-0.012	38.131	0.135	0.135	0.000	0.000	0.000	0.000
248	A	260	ASP	-1	-0.875	-0.937	41.042	-7.499	-7.499	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.866	0.951	43.536	6.355	6.355	0.000	0.000	0.000	0.000
250	A	262	TYR	0	0.003	-0.006	46.079	0.224	0.224	0.000	0.000	0.000	0.000
251	A	263	PHE	0	0.016	0.012	43.543	0.083	0.083	0.000	0.000	0.000	0.000
252	A	264	PRO	0	0.087	0.071	43.520	-0.227	-0.227	0.000	0.000	0.000	0.000
253	A	265	SER	0	0.000	-0.011	41.067	0.062	0.062	0.000	0.000	0.000	0.000
254	A	266	ASP	-1	-0.921	-0.962	42.965	-6.531	-6.531	0.000	0.000	0.000	0.000
255	A	267	SER	0	-0.053	-0.034	45.682	0.031	0.031	0.000	0.000	0.000	0.000
256	A	268	GLY	0	-0.008	-0.001	43.404	0.037	0.037	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.064	-0.018	41.827	-0.124	-0.124	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.937	0.977	34.056	8.471	8.471	0.000	0.000	0.000	0.000
259	A	271	ILE	0	0.023	0.007	37.349	0.082	0.082	0.000	0.000	0.000	0.000
260	A	272	ILE	0	-0.055	-0.025	34.459	-0.282	-0.282	0.000	0.000	0.000	0.000
261	A	273	ALA	0	0.039	0.025	32.649	0.193	0.193	0.000	0.000	0.000	0.000
262	A	274	GLU	-1	-0.880	-0.932	32.742	-8.815	-8.815	0.000	0.000	0.000	0.000
263	A	275	PRO	0	-0.050	-0.026	28.659	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	276	GLY	0	0.045	0.016	28.481	-0.318	-0.318	0.000	0.000	0.000	0.000
265	A	277	ARG	1	0.811	0.824	26.969	9.532	9.532	0.000	0.000	0.000	0.000
266	A	278	TYR	0	-0.074	-0.034	25.028	-0.354	-0.354	0.000	0.000	0.000	0.000
267	A	279	TYR	0	0.009	-0.025	22.020	-0.193	-0.193	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.014	-0.003	21.430	-0.659	-0.659	0.000	0.000	0.000	0.000
269	A	281	ALA	0	-0.032	0.000	21.769	-0.457	-0.457	0.000	0.000	0.000	0.000
270	A	282	SER	0	0.035	-0.007	20.723	0.017	0.017	0.000	0.000	0.000	0.000
271	A	283	ALA	0	-0.049	-0.006	17.531	-0.535	-0.535	0.000	0.000	0.000	0.000
272	A	284	PHE	0	0.001	0.010	17.020	-1.340	-1.340	0.000	0.000	0.000	0.000
273	A	285	THR	0	-0.018	-0.007	18.012	1.013	1.013	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.034	-0.002	18.703	-0.841	-0.841	0.000	0.000	0.000	0.000
275	A	287	ALA	0	0.010	0.006	19.097	0.390	0.390	0.000	0.000	0.000	0.000
276	A	288	VAL	0	0.007	-0.010	20.970	0.083	0.083	0.000	0.000	0.000	0.000
277	A	289	ASN	0	0.007	-0.009	23.360	0.388	0.388	0.000	0.000	0.000	0.000
278	A	290	ILE	0	-0.041	-0.021	25.339	0.437	0.437	0.000	0.000	0.000	0.000
279	A	291	ILE	0	0.062	0.030	28.233	0.036	0.036	0.000	0.000	0.000	0.000
280	A	292	ALA	0	-0.028	-0.018	30.416	0.304	0.304	0.000	0.000	0.000	0.000
281	A	293	LYS	1	0.781	0.873	33.990	8.940	8.940	0.000	0.000	0.000	0.000
282	A	294	LYS	1	0.876	0.942	36.073	8.065	8.065	0.000	0.000	0.000	0.000
283	A	295	THR	0	-0.010	-0.008	39.453	-0.166	-0.166	0.000	0.000	0.000	0.000
284	A	296	VAL	0	-0.051	-0.019	41.945	0.144	0.144	0.000	0.000	0.000	0.000
285	A	297	TRP	-1	-0.824	-0.920	44.894	-6.720	-6.720	0.000	0.000	0.000	0.000
286	A	311	GLU	0	-0.111	-0.068	42.139	0.248	0.248	0.000	0.000	0.000	0.000
287	A	312	GLN	0	0.022	0.021	42.298	-0.149	-0.149	0.000	0.000	0.000	0.000
288	A	313	THR	0	-0.032	-0.009	41.966	-0.090	-0.090	0.000	0.000	0.000	0.000
289	A	314	PHE	0	0.041	0.016	37.503	0.033	0.033	0.000	0.000	0.000	0.000
290	A	315	MET	0	-0.052	-0.017	38.017	0.104	0.104	0.000	0.000	0.000	0.000
291	A	316	TYR	0	0.033	0.019	32.475	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	317	TYR	0	0.031	0.015	33.414	0.207	0.207	0.000	0.000	0.000	0.000
293	A	318	VAL	0	0.021	0.005	28.108	-0.206	-0.206	0.000	0.000	0.000	0.000
294	A	319	ASN	0	0.029	0.014	24.309	0.363	0.363	0.000	0.000	0.000	0.000
295	A	320	ASP	-1	-0.742	-0.841	25.997	-12.295	-12.295	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.040	-0.002	28.252	0.228	0.228	0.000	0.000	0.000	0.000
297	A	322	VAL	0	-0.062	-0.024	31.311	-0.260	-0.260	0.000	0.000	0.000	0.000
298	A	323	TYR	0	-0.039	-0.042	33.871	0.011	0.011	0.000	0.000	0.000	0.000
299	A	324	GLY	0	0.029	0.040	29.454	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	325	SER	0	-0.004	-0.048	25.627	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	326	PHE	0	0.005	-0.014	27.404	0.049	0.049	0.000	0.000	0.000	0.000
302	A	327	ASN	0	-0.001	0.004	30.319	0.545	0.545	0.000	0.000	0.000	0.000
303	A	328	CYS	0	-0.015	0.007	29.412	0.359	0.359	0.000	0.000	0.000	0.000
304	A	329	ILE	0	-0.001	-0.001	32.534	0.188	0.188	0.000	0.000	0.000	0.000
305	A	330	LEU	0	-0.040	-0.015	35.070	0.292	0.292	0.000	0.000	0.000	0.000
306	A	331	TYR	0	-0.066	-0.036	35.032	0.259	0.259	0.000	0.000	0.000	0.000
307	A	332	ASP	-1	-0.812	-0.872	32.231	-9.682	-9.682	0.000	0.000	0.000	0.000
308	A	333	HIS	0	-0.037	-0.005	35.298	0.018	0.018	0.000	0.000	0.000	0.000
309	A	334	ALA	0	0.001	0.003	31.538	0.028	0.028	0.000	0.000	0.000	0.000
310	A	335	HIS	0	0.002	-0.003	33.268	0.052	0.052	0.000	0.000	0.000	0.000
311	A	336	VAL	0	-0.010	0.001	29.555	-0.267	-0.267	0.000	0.000	0.000	0.000
312	A	337	LYS	1	0.870	0.918	28.754	10.817	10.817	0.000	0.000	0.000	0.000
313	A	338	ALA	0	0.013	0.015	28.036	-0.377	-0.377	0.000	0.000	0.000	0.000
314	A	339	LEU	0	-0.016	-0.001	24.299	0.371	0.371	0.000	0.000	0.000	0.000
315	A	340	LEU	0	-0.027	-0.027	26.156	-0.089	-0.089	0.000	0.000	0.000	0.000
316	A	341	GLN	0	-0.026	-0.010	18.923	0.529	0.529	0.000	0.000	0.000	0.000
317	A	342	LYS	1	0.828	0.934	22.585	10.991	10.991	0.000	0.000	0.000	0.000
318	A	343	ARG	1	1.002	0.990	24.286	12.033	12.033	0.000	0.000	0.000	0.000
319	A	344	PRO	0	-0.004	0.008	25.533	0.416	0.416	0.000	0.000	0.000	0.000
320	A	345	LYS	1	0.865	0.909	29.166	10.186	10.186	0.000	0.000	0.000	0.000
321	A	346	PRO	0	-0.003	-0.019	31.704	0.139	0.139	0.000	0.000	0.000	0.000
322	A	347	ASP	-1	-0.916	-0.958	35.102	-8.005	-8.005	0.000	0.000	0.000	0.000
323	A	348	GLU	-1	-0.807	-0.876	31.698	-10.173	-10.173	0.000	0.000	0.000	0.000
324	A	349	LYS	1	0.955	0.971	36.399	7.856	7.856	0.000	0.000	0.000	0.000
325	A	350	TYR	0	-0.007	-0.006	33.290	-0.255	-0.255	0.000	0.000	0.000	0.000
326	A	351	TYR	0	0.034	0.011	38.135	0.228	0.228	0.000	0.000	0.000	0.000
327	A	352	SER	0	0.008	0.015	38.753	-0.161	-0.161	0.000	0.000	0.000	0.000
328	A	353	SER	0	-0.014	-0.019	36.420	0.101	0.101	0.000	0.000	0.000	0.000
329	A	354	SER	0	-0.007	0.013	37.620	0.016	0.016	0.000	0.000	0.000	0.000
330	A	355	ILE	0	-0.007	-0.013	31.325	-0.109	-0.109	0.000	0.000	0.000	0.000
331	A	356	TRP	0	-0.033	-0.026	34.184	0.243	0.243	0.000	0.000	0.000	0.000
332	A	357	GLY	0	0.073	0.037	32.110	-0.317	-0.317	0.000	0.000	0.000	0.000
333	A	358	PRO	0	-0.059	-0.015	30.399	0.252	0.252	0.000	0.000	0.000	0.000
334	A	359	THR	0	-0.090	-0.063	33.264	0.260	0.260	0.000	0.000	0.000	0.000
335	A	360	CYS	0	-0.035	-0.025	36.061	0.141	0.141	0.000	0.000	0.000	0.000
336	A	361	ASP	-1	-0.824	-0.894	39.309	-7.588	-7.588	0.000	0.000	0.000	0.000
337	A	362	GLY	0	-0.016	-0.005	40.261	-0.116	-0.116	0.000	0.000	0.000	0.000
338	A	363	LEU	0	-0.010	-0.028	41.191	0.051	0.051	0.000	0.000	0.000	0.000
339	A	364	ASP	-1	-0.763	-0.833	34.827	-9.591	-9.591	0.000	0.000	0.000	0.000
340	A	365	ARG	1	0.822	0.898	36.561	7.668	7.668	0.000	0.000	0.000	0.000
341	A	366	ILE	0	-0.015	0.005	30.616	0.086	0.086	0.000	0.000	0.000	0.000
342	A	367	VAL	0	-0.005	-0.013	33.254	0.004	0.004	0.000	0.000	0.000	0.000
343	A	368	GLU	-1	-0.880	-0.921	36.059	-7.428	-7.428	0.000	0.000	0.000	0.000
344	A	369	ARG	1	0.918	0.933	39.235	7.626	7.626	0.000	0.000	0.000	0.000
345	A	370	CYS	0	-0.030	0.010	35.345	-0.161	-0.161	0.000	0.000	0.000	0.000
346	A	371	ASN	0	0.004	-0.003	37.349	0.175	0.175	0.000	0.000	0.000	0.000
347	A	372	LEU	0	0.040	0.016	31.867	-0.238	-0.238	0.000	0.000	0.000	0.000
348	A	373	PRO	0	0.003	0.006	31.949	0.285	0.285	0.000	0.000	0.000	0.000
349	A	374	GLU	-1	-0.872	-0.914	34.364	-8.591	-8.591	0.000	0.000	0.000	0.000
350	A	375	MET	0	-0.051	-0.005	27.828	-0.143	-0.143	0.000	0.000	0.000	0.000
351	A	376	HIS	0	-0.008	-0.027	30.688	0.568	0.568	0.000	0.000	0.000	0.000
352	A	377	VAL	0	0.003	-0.001	30.113	-0.216	-0.216	0.000	0.000	0.000	0.000
353	A	378	GLY	0	0.040	0.030	26.555	0.046	0.046	0.000	0.000	0.000	0.000
354	A	379	ASP	-1	-0.872	-0.914	25.179	-11.885	-11.885	0.000	0.000	0.000	0.000
355	A	380	TRP	0	0.011	0.003	19.937	0.041	0.041	0.000	0.000	0.000	0.000
356	A	381	MET	0	-0.067	-0.032	24.167	0.340	0.340	0.000	0.000	0.000	0.000
357	A	382	LEU	0	0.014	0.007	20.084	-0.506	-0.506	0.000	0.000	0.000	0.000
358	A	383	PHE	0	0.018	0.000	23.060	0.772	0.772	0.000	0.000	0.000	0.000
359	A	384	GLU	-1	-0.896	-0.951	21.106	-14.713	-14.713	0.000	0.000	0.000	0.000
360	A	385	ASN	0	-0.062	-0.062	22.291	0.373	0.373	0.000	0.000	0.000	0.000
361	A	386	MET	0	0.000	0.023	22.935	0.715	0.715	0.000	0.000	0.000	0.000
362	A	387	GLY	0	-0.010	0.017	22.432	-0.051	-0.051	0.000	0.000	0.000	0.000
363	A	388	ALA	0	-0.019	-0.035	23.124	0.012	0.012	0.000	0.000	0.000	0.000
364	A	389	TYR	0	-0.009	-0.017	26.619	0.250	0.250	0.000	0.000	0.000	0.000
365	A	390	THR	0	0.026	0.022	24.965	0.272	0.272	0.000	0.000	0.000	0.000
366	A	391	VAL	0	0.031	-0.003	22.735	0.383	0.383	0.000	0.000	0.000	0.000
367	A	392	ALA	0	-0.005	0.006	26.049	0.176	0.176	0.000	0.000	0.000	0.000
368	A	393	ALA	0	-0.043	-0.013	28.209	0.358	0.358	0.000	0.000	0.000	0.000
369	A	394	ALA	0	-0.017	0.026	27.839	0.295	0.295	0.000	0.000	0.000	0.000
370	A	395	SER	0	-0.070	-0.050	29.951	0.027	0.027	0.000	0.000	0.000	0.000
371	A	396	THR	0	0.027	0.005	28.942	-0.310	-0.310	0.000	0.000	0.000	0.000
372	A	397	PHE	0	0.011	0.009	31.598	0.221	0.221	0.000	0.000	0.000	0.000
373	A	398	ASN	0	-0.047	-0.036	34.025	-0.071	-0.071	0.000	0.000	0.000	0.000
374	A	399	GLY	0	0.030	0.025	33.426	0.088	0.088	0.000	0.000	0.000	0.000
375	A	400	PHE	0	-0.009	0.007	29.742	-0.289	-0.289	0.000	0.000	0.000	0.000
376	A	401	GLN	0	-0.015	-0.023	25.799	-0.082	-0.082	0.000	0.000	0.000	0.000
377	A	402	ARG	1	0.895	0.940	24.532	11.522	11.522	0.000	0.000	0.000	0.000
378	A	403	PRO	0	0.033	0.025	21.503	-0.286	-0.286	0.000	0.000	0.000	0.000
379	A	404	ASN	0	-0.032	-0.007	16.743	0.823	0.823	0.000	0.000	0.000	0.000
380	A	405	ILE	0	-0.038	-0.025	16.211	0.050	0.050	0.000	0.000	0.000	0.000
381	A	406	TYR	-1	-0.854	-0.899	11.333	-22.799	-22.799	0.000	0.000	0.000	0.000
382	A	407	TYR	0	0.014	-0.003	11.716	0.853	0.853	0.000	0.000	0.000	0.000
383	A	408	VAL	0	0.008	-0.001	8.440	-4.197	-4.197	0.000	0.000	0.000	0.000
384	A	409	MET	0	0.007	0.003	7.702	3.060	3.060	0.000	0.000	0.000	0.000
385	A	410	SER	0	0.037	0.024	7.133	-4.209	-4.209	0.000	0.000	0.000	0.000
387	A	412	PRO	0	-0.007	-0.020	6.713	1.592	1.592	0.000	0.000	0.000	0.000
388	A	413	MET	0	-0.012	0.005	10.411	1.844	1.844	0.000	0.000	0.000	0.000
389	A	414	TRP	0	0.012	0.003	6.649	-0.221	-0.221	0.000	0.000	0.000	0.000
390	A	415	GLN	0	-0.031	-0.036	7.775	-1.376	-1.376	0.000	0.000	0.000	0.000
391	A	416	LEU	0	-0.029	-0.004	10.899	1.207	1.207	0.000	0.000	0.000	0.000
392	A	417	MET	0	-0.023	-0.007	11.888	1.176	1.176	0.000	0.000	0.000	0.000
393	A	418	LYS	0	-0.005	0.022	12.759	1.408	1.408	0.000	0.000	0.000	0.000

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