FMO DATABASE

FMODB ID: NN69Q

Calculation Name: 4DYL-A-Xray372

Preferred Name: Tyrosine-protein kinase FES

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4DYL

Chain ID: A

ChEMBL ID: CHEMBL5455

UniProt ID: P07332

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4323717.51947
FMO2-HF: Nuclear repulsion	4169532.945617
FMO2-HF: Total energy	-154184.573854
FMO2-MP2: Total energy	-154633.314386

3D Structure

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-1.455	0.99	0.004	-1.347	-1.1	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.004

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	2	GLY	0	0.012	-0.012	3.324	-0.090	2.313	0.006	-1.339	-1.070	0.002
4	A	3	PHE	0	0.056	0.012	5.024	0.135	0.158	-0.001	-0.003	-0.018	0.000
5	A	4	SER	0	-0.052	-0.027	6.053	0.190	0.190	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.058	-0.056	5.148	0.002	0.021	-0.001	-0.005	-0.012	0.000
7	A	6	GLU	-1	-0.815	-0.875	5.963	-5.856	-5.856	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.062	-0.022	9.272	0.498	0.498	0.000	0.000	0.000	0.000
9	A	8	CYS	0	-0.028	0.001	11.207	0.333	0.333	0.000	0.000	0.000	0.000
10	A	9	SER	0	0.022	0.002	13.057	0.101	0.101	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.033	0.001	16.646	0.016	0.016	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.002	0.004	18.266	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.067	0.038	15.029	0.033	0.033	0.000	0.000	0.000	0.000
14	A	13	HIS	1	0.887	0.954	15.942	0.535	0.535	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.021	0.002	17.861	0.052	0.052	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.015	-0.002	15.799	0.052	0.052	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.023	0.010	12.867	0.060	0.060	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.030	-0.018	16.977	0.081	0.081	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.003	-0.007	20.637	0.028	0.028	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.023	0.021	14.714	0.065	0.065	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.068	0.016	18.343	0.045	0.045	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.858	-0.909	20.399	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.082	-0.042	21.421	0.031	0.031	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.773	-0.878	17.040	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.012	-0.003	21.981	0.033	0.033	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.933	0.963	25.104	0.220	0.220	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.017	0.023	22.598	0.015	0.015	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.032	0.011	22.674	0.019	0.019	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.800	-0.873	26.576	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.048	-0.024	29.419	0.008	0.008	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.009	0.010	25.049	0.012	0.012	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.888	0.910	29.909	0.050	0.050	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.899	0.951	32.071	0.072	0.072	0.000	0.000	0.000	0.000
34	A	33	TRP	0	0.003	0.012	31.571	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.006	0.001	29.506	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.005	-0.003	34.730	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.017	0.012	37.578	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.821	0.916	37.166	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.027	0.020	38.040	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.772	0.872	40.538	0.010	0.010	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.037	-0.048	41.911	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.792	-0.877	41.250	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.895	0.937	44.072	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.807	-0.886	46.370	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.033	0.025	46.120	0.000	0.000	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.037	0.034	48.071	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.008	0.004	49.745	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.028	-0.028	50.556	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.013	-0.019	49.672	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	HIS	0	-0.101	-0.065	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.019	-0.002	55.524	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.042	-0.004	55.835	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.072	-0.017	58.807	0.000	0.000	0.000	0.000	0.000	0.000
54	A	65	PRO	0	-0.010	-0.019	72.272	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.893	-0.958	71.583	0.022	0.022	0.000	0.000	0.000	0.000
56	A	67	SER	0	-0.093	-0.067	71.705	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	PRO	0	0.105	0.044	68.613	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.005	0.028	67.033	0.001	0.001	0.000	0.000	0.000	0.000
59	A	70	SER	0	-0.011	0.005	66.699	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.035	-0.030	66.428	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.027	-0.029	63.074	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	TRP	0	-0.012	-0.010	61.233	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.001	-0.001	62.367	0.000	0.000	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.868	-0.928	58.093	0.037	0.037	0.000	0.000	0.000	0.000
65	A	76	ILE	0	0.015	-0.002	57.406	0.001	0.001	0.000	0.000	0.000	0.000
66	A	77	THR	0	-0.018	0.000	57.524	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.007	0.004	57.912	0.000	0.000	0.000	0.000	0.000	0.000
68	A	79	GLN	0	-0.039	-0.033	53.686	0.002	0.002	0.000	0.000	0.000	0.000
69	A	80	THR	0	0.001	-0.015	53.402	0.001	0.001	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.812	-0.883	53.423	0.024	0.024	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.040	-0.030	52.709	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.007	-0.007	47.279	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.040	-0.022	48.722	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.853	0.901	49.334	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.044	0.044	43.955	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.013	-0.001	43.727	0.001	0.001	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.929	0.964	44.454	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.034	0.022	44.019	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	90	HIS	1	0.901	0.964	40.650	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	91	ALA	0	0.003	0.008	39.985	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.924	-0.982	40.654	0.026	0.026	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.858	-0.921	38.339	0.049	0.049	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.055	-0.025	34.618	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.046	-0.033	35.748	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.053	-0.042	36.911	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.070	0.050	34.297	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	PRO	0	0.017	0.014	30.514	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.024	0.011	30.809	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	100	SER	0	0.002	-0.002	32.519	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.867	0.910	28.340	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	102	LEU	0	0.017	0.012	26.859	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.026	-0.034	28.367	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.062	-0.029	27.934	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	105	LEU	0	0.058	0.038	21.814	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	106	ILE	0	-0.024	-0.015	24.877	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.929	0.951	26.861	0.004	0.004	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.897	-0.943	23.978	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.853	0.908	18.840	0.093	0.093	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.036	-0.016	23.634	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	111	GLN	0	0.031	0.005	26.172	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.033	0.023	18.255	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.843	0.909	21.816	0.224	0.224	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.857	0.941	22.824	0.095	0.095	0.000	0.000	0.000	0.000
104	A	115	THR	0	0.052	0.028	22.088	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	116	TYR	0	0.047	0.041	15.580	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	117	SER	0	-0.067	-0.037	20.386	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.937	-0.969	22.471	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	119	GLN	0	0.047	0.015	19.994	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	120	TRP	0	0.023	0.001	17.442	0.006	0.006	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.026	-0.022	20.773	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.015	-0.016	24.187	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.018	0.019	18.500	0.009	0.009	0.000	0.000	0.000	0.000
113	A	124	GLN	0	0.007	0.003	20.147	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.011	0.003	23.874	0.014	0.014	0.000	0.000	0.000	0.000
115	A	126	GLU	-1	-0.873	-0.934	25.055	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.004	0.009	21.904	0.018	0.018	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.050	-0.033	25.406	0.011	0.011	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.891	0.943	28.280	0.180	0.180	0.000	0.000	0.000	0.000
119	A	130	THR	0	0.010	-0.004	27.799	0.019	0.019	0.000	0.000	0.000	0.000
120	A	131	HIS	0	0.011	-0.006	26.081	0.015	0.015	0.000	0.000	0.000	0.000
121	A	132	SER	0	-0.038	-0.008	28.522	0.001	0.001	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.025	0.005	31.110	0.020	0.020	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.808	-0.898	33.233	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	135	ILE	0	0.014	0.014	31.200	0.017	0.017	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.761	-0.871	34.485	-0.174	-0.174	0.000	0.000	0.000	0.000
126	A	137	LYS	1	0.853	0.944	36.886	0.148	0.148	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.005	0.000	35.800	0.011	0.011	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.898	0.941	35.301	0.192	0.192	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.068	-0.035	39.667	0.007	0.007	0.000	0.000	0.000	0.000
130	A	141	GLN	0	0.012	-0.001	42.430	0.004	0.004	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.013	-0.015	41.016	0.007	0.007	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.931	0.947	40.282	0.144	0.144	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.029	0.022	45.632	0.005	0.005	0.000	0.000	0.000	0.000
134	A	145	LEU	0	0.009	-0.004	46.207	0.006	0.006	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.037	0.033	47.096	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.933	0.950	49.126	0.083	0.083	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.890	-0.941	51.627	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.037	0.008	51.470	0.005	0.005	0.000	0.000	0.000	0.000
139	A	150	ALA	0	-0.026	-0.002	52.891	0.003	0.003	0.000	0.000	0.000	0.000
140	A	151	GLN	0	0.022	0.008	54.692	0.006	0.006	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.024	-0.009	56.925	0.003	0.003	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.979	0.986	55.403	0.065	0.065	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.999	1.006	58.662	0.061	0.061	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.883	0.962	60.019	0.063	0.063	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.058	0.025	61.126	0.001	0.001	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.830	-0.914	67.713	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	167	LYS	1	0.924	0.935	64.773	0.041	0.041	0.000	0.000	0.000	0.000
148	A	168	ALA	0	-0.009	-0.007	64.065	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	169	LYS	1	1.037	1.016	62.137	0.040	0.040	0.000	0.000	0.000	0.000
150	A	170	ASP	-1	-0.743	-0.814	60.896	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.781	0.879	59.796	0.052	0.052	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.012	0.000	54.872	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.062	0.025	56.141	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.875	0.899	55.158	0.047	0.047	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.083	-0.043	53.850	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.018	-0.008	51.706	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	177	TRP	0	0.019	0.019	50.126	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.894	0.948	49.422	0.068	0.068	0.000	0.000	0.000	0.000
159	A	179	LEU	0	-0.025	-0.003	46.411	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	180	PHE	0	0.030	0.006	45.884	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.042	0.025	44.693	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	182	HIS	0	-0.062	-0.023	41.677	0.002	0.002	0.000	0.000	0.000	0.000
163	A	183	HIS	0	0.068	0.045	40.393	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.024	0.009	39.958	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.918	0.944	38.622	0.087	0.087	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.025	-0.013	35.685	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	187	VAL	0	0.024	0.014	35.311	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	188	LEU	0	0.008	0.000	33.906	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.009	0.012	32.747	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	190	VAL	0	0.010	0.000	30.845	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.927	0.960	25.026	0.175	0.175	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.012	0.003	27.899	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	193	ALA	0	0.028	0.010	27.200	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	194	GLN	0	-0.020	-0.005	25.422	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	195	LEU	0	0.015	0.007	22.929	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	196	HIS	0	-0.005	0.009	22.276	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	197	HIS	0	0.028	0.010	20.477	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	198	GLN	0	0.003	0.014	18.470	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	199	HIS	0	0.038	0.005	17.553	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	200	HIS	0	-0.004	0.013	17.444	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	201	HIS	0	-0.055	-0.040	16.147	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	202	GLN	0	-0.004	0.000	13.034	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	203	LEU	0	-0.015	-0.008	12.464	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.019	-0.005	14.118	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.010	0.006	14.953	0.010	0.010	0.000	0.000	0.000	0.000
186	A	206	PRO	0	0.023	0.001	9.898	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	207	GLY	0	0.040	0.022	10.528	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.019	-0.005	12.637	0.055	0.055	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.024	-0.013	10.639	0.071	0.071	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.846	0.924	4.918	1.028	1.028	0.000	0.000	0.000	0.000
191	A	211	SER	0	0.001	0.011	9.550	0.178	0.178	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.019	-0.005	12.793	0.078	0.078	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.010	-0.027	5.635	-0.675	-0.675	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.811	-0.906	9.339	0.269	0.269	0.000	0.000	0.000	0.000
195	A	215	LEU	0	-0.002	0.005	11.671	0.068	0.068	0.000	0.000	0.000	0.000
196	A	216	HIS	0	-0.021	-0.039	13.418	0.020	0.020	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.869	-0.917	8.637	0.408	0.408	0.000	0.000	0.000	0.000
198	A	218	GLU	-1	-0.890	-0.938	13.323	0.283	0.283	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.075	-0.043	16.141	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	220	ALA	0	-0.034	-0.012	15.524	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	221	CYS	0	-0.017	-0.001	16.894	0.011	0.011	0.000	0.000	0.000	0.000
202	A	222	ILE	0	0.044	0.013	18.596	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	223	LEU	0	-0.023	-0.018	20.972	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.842	0.909	19.787	-0.258	-0.258	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.831	-0.910	22.404	0.212	0.212	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.041	-0.007	24.791	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	227	LEU	0	-0.022	-0.024	23.920	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	228	GLN	0	0.024	0.011	24.440	0.012	0.012	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.755	-0.849	28.122	0.077	0.077	0.000	0.000	0.000	0.000
210	A	230	TYR	0	-0.011	-0.028	30.249	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.057	-0.029	28.996	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.946	-0.961	30.606	0.125	0.125	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.008	0.007	34.136	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	234	SER	0	-0.054	-0.040	35.159	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	235	SER	0	-0.013	0.010	36.267	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	236	LEU	0	0.039	-0.001	38.017	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.012	-0.013	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	238	GLN	0	-0.032	-0.008	38.608	0.007	0.007	0.000	0.000	0.000	0.000
219	A	239	ASP	-1	-0.868	-0.944	40.224	0.085	0.085	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.929	-0.969	42.574	0.059	0.059	0.000	0.000	0.000	0.000
221	A	241	VAL	0	0.015	0.013	43.219	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.013	-0.005	43.105	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	243	ALA	0	-0.032	-0.015	46.021	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	244	ILE	0	0.054	0.031	48.269	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	245	HIS	0	-0.066	-0.045	47.939	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	246	ARG	1	0.921	0.953	45.172	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	247	GLU	-1	-0.807	-0.889	51.762	0.044	0.044	0.000	0.000	0.000	0.000
228	A	248	MET	0	-0.029	0.009	52.091	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.037	-0.021	53.525	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.006	-0.014	55.527	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.015	-0.015	57.534	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	ALA	0	0.009	0.000	58.830	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	ALA	0	-0.066	-0.028	58.885	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.863	0.931	58.948	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	255	ILE	0	-0.035	0.009	63.597	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	256	GLN	0	0.034	0.013	66.030	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.015	-0.002	68.130	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.901	-0.942	71.217	0.022	0.022	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.091	-0.057	72.078	0.000	0.000	0.000	0.000	0.000	0.000
240	A	260	GLU	-1	-0.767	-0.842	71.194	0.023	0.023	0.000	0.000	0.000	0.000
241	A	261	TYR	0	0.020	-0.003	73.793	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	GLN	0	0.015	0.021	75.877	0.000	0.000	0.000	0.000	0.000	0.000
243	A	263	GLY	0	-0.001	-0.017	76.695	0.000	0.000	0.000	0.000	0.000	0.000
244	A	264	PHE	0	0.060	0.029	77.944	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	LEU	0	0.022	-0.002	79.617	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	266	ARG	1	0.857	0.932	76.898	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	267	GLN	0	-0.035	0.009	78.849	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	268	TYR	0	-0.038	-0.038	80.414	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	GLY	0	-0.031	0.015	85.311	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	270	SER	0	-0.003	-0.013	87.149	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	-0.052	-0.024	90.842	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	PRO	0	-0.007	-0.014	93.334	0.000	0.000	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.911	-0.943	94.992	0.011	0.011	0.000	0.000	0.000	0.000
254	A	274	VAL	0	-0.040	-0.024	97.688	0.000	0.000	0.000	0.000	0.000	0.000
255	A	275	PRO	0	0.006	0.005	100.654	0.000	0.000	0.000	0.000	0.000	0.000
256	A	276	PRO	0	-0.017	-0.009	103.784	0.000	0.000	0.000	0.000	0.000	0.000
257	A	277	CYS	0	-0.025	-0.016	106.720	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	VAL	0	-0.022	-0.013	108.060	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	THR	0	0.021	0.010	111.365	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	PHE	0	-0.015	-0.004	114.425	0.000	0.000	0.000	0.000	0.000	0.000
261	A	281	ASP	-1	-0.867	-0.894	117.904	0.008	0.008	0.000	0.000	0.000	0.000
262	A	282	GLU	-1	-0.859	-0.945	119.833	0.008	0.008	0.000	0.000	0.000	0.000
263	A	283	SER	0	-0.131	-0.078	122.547	0.000	0.000	0.000	0.000	0.000	0.000
264	A	284	LEU	0	-0.072	-0.033	121.366	0.000	0.000	0.000	0.000	0.000	0.000
265	A	285	LEU	0	-0.086	-0.029	123.875	0.000	0.000	0.000	0.000	0.000	0.000
266	A	286	GLU	-1	-0.933	-0.973	127.509	0.007	0.007	0.000	0.000	0.000	0.000
267	A	287	GLU	-1	-0.851	-0.940	125.451	0.008	0.008	0.000	0.000	0.000	0.000
268	A	288	GLY	0	-0.045	-0.036	129.828	0.000	0.000	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.959	-0.980	131.026	0.007	0.007	0.000	0.000	0.000	0.000
270	A	290	PRO	0	-0.067	-0.029	132.102	0.000	0.000	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.107	-0.046	126.059	0.000	0.000	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.823	-0.910	124.094	0.009	0.009	0.000	0.000	0.000	0.000
273	A	293	PRO	0	0.028	0.027	121.124	0.000	0.000	0.000	0.000	0.000	0.000
274	A	294	GLY	0	-0.047	-0.045	119.620	0.000	0.000	0.000	0.000	0.000	0.000
275	A	295	GLU	-1	-0.881	-0.900	120.095	0.008	0.008	0.000	0.000	0.000	0.000
276	A	296	LEU	0	-0.032	-0.022	120.012	0.000	0.000	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.027	0.016	123.560	0.000	0.000	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.019	0.010	126.355	0.000	0.000	0.000	0.000	0.000	0.000
279	A	299	ASN	0	0.038	-0.003	128.582	0.000	0.000	0.000	0.000	0.000	0.000
280	A	300	GLU	-1	-0.854	-0.925	132.023	0.006	0.006	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.037	-0.010	133.337	0.000	0.000	0.000	0.000	0.000	0.000
282	A	302	THR	0	-0.070	-0.057	128.048	0.000	0.000	0.000	0.000	0.000	0.000
283	A	303	VAL	0	0.040	0.021	128.140	0.000	0.000	0.000	0.000	0.000	0.000
284	A	304	GLU	-1	-0.903	-0.957	127.654	0.005	0.005	0.000	0.000	0.000	0.000
285	A	305	SER	0	-0.015	-0.007	125.897	0.000	0.000	0.000	0.000	0.000	0.000
286	A	306	VAL	0	0.023	0.023	123.007	0.000	0.000	0.000	0.000	0.000	0.000
287	A	307	GLN	0	0.002	0.002	122.700	0.000	0.000	0.000	0.000	0.000	0.000
288	A	308	HIS	0	-0.012	0.004	121.936	0.000	0.000	0.000	0.000	0.000	0.000
289	A	309	THR	0	-0.001	-0.014	118.613	0.000	0.000	0.000	0.000	0.000	0.000
290	A	310	LEU	0	0.008	0.014	117.354	0.000	0.000	0.000	0.000	0.000	0.000
291	A	311	THR	0	-0.039	-0.013	117.510	0.000	0.000	0.000	0.000	0.000	0.000
292	A	312	SER	0	0.043	0.020	116.961	0.000	0.000	0.000	0.000	0.000	0.000
293	A	313	VAL	0	0.020	0.006	113.232	0.000	0.000	0.000	0.000	0.000	0.000
294	A	314	THR	0	-0.037	-0.025	112.800	0.000	0.000	0.000	0.000	0.000	0.000
295	A	315	ASP	-1	-0.936	-0.961	112.354	0.007	0.007	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.969	-0.994	110.676	0.007	0.007	0.000	0.000	0.000	0.000
297	A	317	LEU	0	-0.005	0.002	107.419	0.000	0.000	0.000	0.000	0.000	0.000
298	A	318	ALA	0	0.012	0.019	107.396	0.000	0.000	0.000	0.000	0.000	0.000
299	A	319	VAL	0	-0.021	-0.009	106.095	0.000	0.000	0.000	0.000	0.000	0.000
300	A	320	ALA	0	-0.011	-0.011	104.368	0.000	0.000	0.000	0.000	0.000	0.000
301	A	321	THR	0	-0.020	-0.022	102.819	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.839	-0.900	101.830	0.009	0.009	0.000	0.000	0.000	0.000
303	A	323	MET	0	-0.069	-0.030	99.578	0.000	0.000	0.000	0.000	0.000	0.000
304	A	324	VAL	0	-0.019	-0.013	98.035	0.000	0.000	0.000	0.000	0.000	0.000
305	A	325	PHE	0	0.002	0.008	97.053	0.000	0.000	0.000	0.000	0.000	0.000
306	A	326	ARG	1	0.887	0.923	96.302	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.883	0.935	94.047	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	328	GLN	0	0.042	0.026	91.698	0.000	0.000	0.000	0.000	0.000	0.000
309	A	329	GLU	-1	-0.907	-0.938	91.346	0.012	0.012	0.000	0.000	0.000	0.000
310	A	330	MET	0	-0.042	-0.014	89.587	0.000	0.000	0.000	0.000	0.000	0.000
311	A	331	VAL	0	0.004	-0.005	87.620	0.000	0.000	0.000	0.000	0.000	0.000
312	A	332	THR	0	-0.004	-0.007	86.648	0.001	0.001	0.000	0.000	0.000	0.000
313	A	333	GLN	0	-0.054	-0.030	85.440	0.000	0.000	0.000	0.000	0.000	0.000
314	A	334	LEU	0	0.006	-0.004	83.800	0.000	0.000	0.000	0.000	0.000	0.000
315	A	335	GLN	0	-0.003	-0.009	82.157	0.001	0.001	0.000	0.000	0.000	0.000
316	A	336	GLN	0	-0.024	-0.008	81.022	0.000	0.000	0.000	0.000	0.000	0.000
317	A	337	GLU	-1	-0.850	-0.918	79.896	0.011	0.011	0.000	0.000	0.000	0.000
318	A	338	LEU	0	-0.016	-0.008	76.785	0.000	0.000	0.000	0.000	0.000	0.000
319	A	339	ARG	1	0.775	0.862	74.998	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	340	ASN	0	0.031	0.010	75.184	0.001	0.001	0.000	0.000	0.000	0.000
321	A	341	GLU	-1	-0.838	-0.916	73.643	0.013	0.013	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.801	-0.875	72.061	0.019	0.019	0.000	0.000	0.000	0.000
323	A	343	GLU	-1	-0.873	-0.890	70.603	0.020	0.020	0.000	0.000	0.000	0.000
324	A	344	ASN	0	-0.066	-0.040	69.162	0.001	0.001	0.000	0.000	0.000	0.000
325	A	345	THR	0	-0.038	-0.015	67.734	0.000	0.000	0.000	0.000	0.000	0.000
326	A	346	HIS	0	0.049	0.022	59.556	0.000	0.000	0.000	0.000	0.000	0.000
327	A	347	PRO	0	0.029	-0.009	62.432	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	348	ARG	1	0.895	0.938	56.329	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	349	GLU	-1	-0.844	-0.918	63.615	0.014	0.014	0.000	0.000	0.000	0.000
330	A	350	ARG	1	0.873	0.924	66.042	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	351	VAL	0	0.009	0.011	67.582	0.000	0.000	0.000	0.000	0.000	0.000
332	A	352	GLN	0	-0.017	-0.011	67.040	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	353	LEU	0	-0.055	-0.018	71.342	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	354	LEU	0	-0.034	-0.015	72.625	0.000	0.000	0.000	0.000	0.000	0.000
335	A	355	GLY	0	0.067	0.038	75.763	0.000	0.000	0.000	0.000	0.000	0.000
336	A	356	LYS	1	0.875	0.933	77.761	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	357	ARG	1	0.816	0.894	73.419	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	358	GLN	0	-0.013	-0.007	79.035	0.000	0.000	0.000	0.000	0.000	0.000
339	A	359	VAL	0	0.035	0.022	81.988	0.000	0.000	0.000	0.000	0.000	0.000
340	A	360	LEU	0	-0.008	-0.004	81.979	0.000	0.000	0.000	0.000	0.000	0.000
341	A	361	GLN	0	0.010	0.004	83.897	0.000	0.000	0.000	0.000	0.000	0.000
342	A	362	GLU	-1	-0.914	-0.954	85.587	0.009	0.009	0.000	0.000	0.000	0.000
343	A	363	ALA	0	-0.017	0.000	87.792	0.000	0.000	0.000	0.000	0.000	0.000
344	A	364	LEU	0	-0.008	-0.003	85.702	0.000	0.000	0.000	0.000	0.000	0.000
345	A	365	GLN	0	-0.034	-0.023	89.071	0.000	0.000	0.000	0.000	0.000	0.000
346	A	366	GLY	0	0.016	0.006	91.662	0.000	0.000	0.000	0.000	0.000	0.000
347	A	367	LEU	0	0.006	-0.003	92.316	0.000	0.000	0.000	0.000	0.000	0.000
348	A	368	GLN	0	0.039	0.024	92.532	0.000	0.000	0.000	0.000	0.000	0.000
349	A	369	VAL	0	-0.014	-0.006	95.437	0.000	0.000	0.000	0.000	0.000	0.000
350	A	370	ALA	0	-0.035	-0.022	97.687	0.000	0.000	0.000	0.000	0.000	0.000
351	A	371	LEU	0	0.052	0.023	95.951	0.000	0.000	0.000	0.000	0.000	0.000
352	A	372	CYS	0	-0.034	-0.008	99.715	0.000	0.000	0.000	0.000	0.000	0.000
353	A	373	SER	0	-0.056	-0.048	101.530	0.000	0.000	0.000	0.000	0.000	0.000
354	A	374	GLN	0	0.037	0.015	102.123	0.000	0.000	0.000	0.000	0.000	0.000
355	A	375	ALA	0	0.025	0.008	103.328	0.000	0.000	0.000	0.000	0.000	0.000
356	A	376	LYS	1	0.891	0.948	104.540	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	377	LEU	0	0.033	0.020	107.529	0.000	0.000	0.000	0.000	0.000	0.000
358	A	378	GLN	0	-0.051	-0.026	107.891	0.000	0.000	0.000	0.000	0.000	0.000
359	A	379	ALA	0	0.042	0.022	109.403	0.000	0.000	0.000	0.000	0.000	0.000
360	A	380	GLN	0	-0.010	-0.009	111.110	0.000	0.000	0.000	0.000	0.000	0.000
361	A	381	GLN	0	0.005	-0.009	112.608	0.000	0.000	0.000	0.000	0.000	0.000
362	A	382	GLU	-1	-0.893	-0.931	111.657	0.010	0.010	0.000	0.000	0.000	0.000
363	A	383	LEU	0	0.003	0.015	114.902	0.000	0.000	0.000	0.000	0.000	0.000
364	A	384	LEU	0	-0.010	-0.013	117.161	0.000	0.000	0.000	0.000	0.000	0.000
365	A	385	GLN	0	-0.092	-0.059	116.366	0.000	0.000	0.000	0.000	0.000	0.000
366	A	386	THR	0	0.009	-0.008	117.535	0.000	0.000	0.000	0.000	0.000	0.000
367	A	387	LYS	1	0.795	0.889	120.216	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	388	LEU	0	-0.013	-0.019	122.678	0.000	0.000	0.000	0.000	0.000	0.000
369	A	389	GLU	-1	-0.902	-0.941	119.681	0.009	0.009	0.000	0.000	0.000	0.000
370	A	390	HIS	0	-0.058	-0.036	121.192	0.000	0.000	0.000	0.000	0.000	0.000
371	A	391	LEU	0	-0.040	0.011	125.998	0.000	0.000	0.000	0.000	0.000	0.000
372	A	392	GLY	0	0.039	0.020	127.817	0.000	0.000	0.000	0.000	0.000	0.000
373	A	393	PRO	0	-0.114	-0.065	128.901	0.000	0.000	0.000	0.000	0.000	0.000
374	A	394	GLY	0	-0.018	-0.001	132.013	0.000	0.000	0.000	0.000	0.000	0.000
375	A	395	GLU	-1	-0.959	-0.989	133.470	0.006	0.006	0.000	0.000	0.000	0.000
376	A	396	PRO	0	-0.021	-0.004	132.348	0.000	0.000	0.000	0.000	0.000	0.000
377	A	397	PRO	0	0.018	-0.001	132.623	0.000	0.000	0.000	0.000	0.000	0.000
378	A	398	PRO	0	0.034	0.022	135.604	0.000	0.000	0.000	0.000	0.000	0.000
379	A	399	VAL	0	-0.020	-0.011	135.596	0.000	0.000	0.000	0.000	0.000	0.000
380	A	400	LEU	0	-0.044	-0.017	138.266	0.000	0.000	0.000	0.000	0.000	0.000
381	A	401	LEU	0	-0.016	-0.017	139.602	0.000	0.000	0.000	0.000	0.000	0.000
382	A	402	LEU	0	-0.013	0.001	141.635	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)