FMO DATABASE

FMODB ID: JQKL9

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	OptAll
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	-4331485.147157
FMO2-HF: Nuclear repulsion	4177299.75472
FMO2-HF: Total energy	-154185.392437
FMO2-MP2: Total energy	-154634.11379

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.
1.492	3.692	0.012	-1.248	-0.964	0.004

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 : 0.008 / q_NPA : -0.001

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	0.022	0.001	3.719	1.947	4.147	0.012	-1.248	-0.964	0.004
4	A	3	PHE	0	0.025	0.001	6.192	-0.500	-0.500	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.029	-0.009	6.398	0.001	0.001	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.068	-0.058	5.838	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.796	-0.879	6.473	-2.238	-2.238	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.051	-0.013	9.892	0.177	0.177	0.000	0.000	0.000	0.000
9	A	8	CYS	0	-0.015	0.013	11.338	0.131	0.131	0.000	0.000	0.000	0.000
10	A	9	SER	0	0.019	0.004	13.324	0.025	0.025	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.017	-0.006	16.994	0.025	0.025	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.001	0.011	18.990	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.046	0.024	15.816	0.027	0.027	0.000	0.000	0.000	0.000
14	A	13	HIS	1	0.905	0.951	16.765	0.232	0.232	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.007	-0.001	18.568	0.030	0.030	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.022	0.004	16.988	0.026	0.026	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.013	0.010	13.515	0.032	0.032	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.001	-0.004	17.663	0.027	0.027	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.013	-0.012	21.268	0.014	0.014	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.017	0.015	15.249	0.019	0.019	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.036	0.013	18.676	0.009	0.009	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.816	-0.892	21.095	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.086	-0.030	21.740	0.007	0.007	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.757	-0.862	17.318	0.094	0.094	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.012	-0.004	22.209	0.008	0.008	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.880	0.923	25.312	0.025	0.025	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.007	0.020	22.489	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.033	0.016	22.817	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.767	-0.860	26.826	0.017	0.017	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.045	-0.018	29.547	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.012	0.006	25.045	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.889	0.916	30.070	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.849	0.926	32.212	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	33	TRP	0	0.017	0.019	30.963	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.008	0.007	29.282	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.006	0.007	34.648	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.014	0.003	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.811	0.900	36.745	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.008	0.005	37.768	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.774	0.874	40.286	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.029	-0.040	41.719	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.790	-0.869	40.924	0.050	0.050	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.885	0.923	43.698	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.806	-0.872	46.089	0.023	0.023	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.018	0.010	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.052	0.033	47.602	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.006	0.013	49.302	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.032	-0.026	50.548	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	LEU	0	0.011	-0.002	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	HIS	0	-0.083	-0.046	53.237	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.018	-0.010	55.206	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.042	-0.002	55.382	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.088	-0.031	58.532	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.003	-0.006	71.288	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.853	-0.934	70.974	0.022	0.022	0.000	0.000	0.000	0.000
56	A	67	SER	0	-0.065	-0.042	71.680	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	PRO	0	0.046	0.018	68.085	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.008	0.014	66.594	0.001	0.001	0.000	0.000	0.000	0.000
59	A	70	SER	0	-0.043	-0.012	66.465	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.022	-0.024	66.058	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.026	-0.028	62.703	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	TRP	0	-0.004	-0.004	60.690	0.002	0.002	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.020	0.024	62.044	0.000	0.000	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.857	-0.914	57.471	0.036	0.036	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.009	-0.018	57.262	0.001	0.001	0.000	0.000	0.000	0.000
66	A	77	THR	0	-0.019	-0.012	57.062	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.003	0.008	57.554	0.000	0.000	0.000	0.000	0.000	0.000
68	A	79	GLN	0	-0.042	-0.043	53.125	0.002	0.002	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.004	-0.020	52.893	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.823	-0.887	53.059	0.032	0.032	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.022	-0.014	52.048	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.005	0.000	46.964	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.036	-0.027	48.364	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.849	0.904	48.870	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.021	0.026	43.746	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.015	-0.007	43.311	0.002	0.002	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.841	0.908	44.052	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.006	0.008	43.824	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	90	HIS	1	0.880	0.943	40.087	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	91	ALA	0	0.006	0.007	39.634	0.002	0.002	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.865	-0.931	40.494	0.036	0.036	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.825	-0.898	38.017	0.054	0.054	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.025	-0.012	34.155	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.052	-0.039	35.527	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.048	-0.035	36.510	0.000	0.000	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.057	0.050	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.015	0.005	30.324	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.021	0.017	30.351	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.011	-0.013	32.252	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.851	0.905	27.929	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	102	LEU	0	0.017	0.017	26.804	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.014	-0.036	28.203	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.071	-0.014	27.479	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	105	LEU	0	0.033	0.019	21.534	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	106	ILE	0	-0.014	-0.011	24.741	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.914	0.948	26.821	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.872	-0.938	23.913	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.851	0.910	18.957	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.026	-0.020	23.575	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	111	GLN	0	0.025	0.020	25.946	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.032	0.009	18.279	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.842	0.899	22.007	0.055	0.055	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.852	0.947	23.217	0.026	0.026	0.000	0.000	0.000	0.000
104	A	115	THR	0	0.058	0.038	22.215	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	116	TYR	0	0.042	0.037	16.129	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	117	SER	0	-0.097	-0.061	20.584	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.903	-0.956	23.013	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	119	GLN	0	0.049	0.019	20.292	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	120	TRP	0	0.039	0.010	18.193	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	121	GLN	0	0.001	-0.010	21.177	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.037	-0.024	24.563	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.021	0.016	19.014	0.001	0.001	0.000	0.000	0.000	0.000
113	A	124	GLN	0	-0.026	-0.010	20.498	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.002	0.015	24.406	0.009	0.009	0.000	0.000	0.000	0.000
115	A	126	GLU	-1	-0.826	-0.909	25.559	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.013	0.004	22.082	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.056	-0.040	25.552	0.006	0.006	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.858	0.919	28.636	0.120	0.120	0.000	0.000	0.000	0.000
119	A	130	THR	0	0.018	-0.002	27.788	0.011	0.011	0.000	0.000	0.000	0.000
120	A	131	HIS	0	0.009	-0.006	26.048	0.004	0.004	0.000	0.000	0.000	0.000
121	A	132	SER	0	-0.051	-0.014	28.510	0.003	0.003	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.028	0.009	31.414	0.011	0.011	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.784	-0.872	33.511	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	135	ILE	0	0.020	0.024	31.283	0.009	0.009	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.711	-0.846	34.599	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	137	LYS	1	0.853	0.944	37.111	0.102	0.102	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.002	0.006	35.846	0.006	0.006	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.917	0.936	35.269	0.126	0.126	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.060	-0.029	39.821	0.004	0.004	0.000	0.000	0.000	0.000
130	A	141	GLN	0	0.007	-0.005	42.267	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.010	-0.013	41.200	0.005	0.005	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.879	0.921	39.570	0.097	0.097	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.020	0.015	45.520	0.003	0.003	0.000	0.000	0.000	0.000
134	A	145	LEU	0	0.004	-0.010	46.235	0.004	0.004	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.027	0.026	46.940	0.003	0.003	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.929	0.948	48.964	0.057	0.057	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.868	-0.898	51.491	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.040	0.011	51.195	0.003	0.003	0.000	0.000	0.000	0.000
139	A	150	ALA	0	-0.008	0.007	53.020	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	GLN	0	0.017	0.002	54.753	0.004	0.004	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.011	-0.004	56.657	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.995	1.004	55.895	0.050	0.050	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.973	0.986	58.721	0.043	0.043	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.898	0.961	60.170	0.044	0.044	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.070	0.047	61.265	0.001	0.001	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.805	-0.907	67.464	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	167	LYS	1	0.910	0.933	64.620	0.033	0.033	0.000	0.000	0.000	0.000
148	A	168	ALA	0	0.018	0.007	64.309	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	169	LYS	1	0.997	1.010	62.219	0.034	0.034	0.000	0.000	0.000	0.000
150	A	170	ASP	-1	-0.755	-0.831	61.010	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.744	0.851	59.872	0.039	0.039	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.015	-0.004	55.296	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.045	0.014	56.332	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.901	0.907	55.201	0.038	0.038	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.074	-0.052	53.705	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.007	0.004	51.804	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	177	TRP	0	0.025	0.025	50.435	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.870	0.927	49.453	0.051	0.051	0.000	0.000	0.000	0.000
159	A	179	LEU	0	-0.022	0.001	46.115	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	180	PHE	0	0.027	-0.003	45.846	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.023	0.012	44.849	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	182	HIS	0	-0.061	-0.031	41.662	0.000	0.000	0.000	0.000	0.000	0.000
163	A	183	HIS	0	0.048	0.034	40.702	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.040	0.015	39.962	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.915	0.953	38.573	0.068	0.068	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.027	-0.010	35.740	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	187	VAL	0	0.025	0.014	35.283	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	188	LEU	0	0.009	0.005	33.887	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.022	0.015	32.719	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	190	VAL	0	-0.002	-0.007	30.995	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.922	0.957	24.771	0.167	0.167	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.021	0.005	27.961	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	193	ALA	0	0.019	0.010	27.163	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	194	GLN	0	-0.005	0.002	25.229	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	195	LEU	0	0.014	0.013	23.373	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	196	HIS	0	-0.036	-0.019	22.429	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	197	HIS	0	0.038	0.012	20.555	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	198	GLN	0	-0.031	-0.011	18.445	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	199	HIS	0	0.034	0.007	17.722	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	200	HIS	0	-0.001	0.003	17.449	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	201	HIS	0	-0.023	-0.018	15.912	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	202	GLN	0	0.004	0.002	13.265	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	203	LEU	0	-0.019	-0.005	12.615	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.013	-0.007	14.325	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.007	0.004	15.399	0.015	0.015	0.000	0.000	0.000	0.000
186	A	206	PRO	0	0.030	0.005	10.082	0.019	0.019	0.000	0.000	0.000	0.000
187	A	207	GLY	0	0.033	0.023	10.847	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.017	0.001	12.718	0.039	0.039	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.013	-0.008	11.676	0.057	0.057	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.800	0.887	5.702	0.346	0.346	0.000	0.000	0.000	0.000
191	A	211	SER	0	-0.009	-0.009	9.792	0.109	0.109	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.023	-0.012	12.825	0.055	0.055	0.000	0.000	0.000	0.000
193	A	213	GLN	0	0.009	0.004	5.814	-0.302	-0.302	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.800	-0.895	8.729	-0.120	-0.120	0.000	0.000	0.000	0.000
195	A	215	LEU	0	-0.018	-0.002	11.164	0.048	0.048	0.000	0.000	0.000	0.000
196	A	216	HIS	0	-0.016	-0.051	13.699	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.870	-0.921	8.421	0.842	0.842	0.000	0.000	0.000	0.000
198	A	218	GLU	-1	-0.863	-0.930	13.091	0.184	0.184	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.085	-0.042	15.758	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	220	ALA	0	-0.030	-0.010	15.398	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	221	CYS	0	-0.014	0.003	16.259	0.006	0.006	0.000	0.000	0.000	0.000
202	A	222	ILE	0	0.037	0.005	18.040	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	223	LEU	0	-0.035	-0.018	20.551	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.820	0.894	19.567	-0.238	-0.238	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.795	-0.877	21.453	0.194	0.194	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.029	-0.011	24.323	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	227	LEU	0	-0.035	-0.030	23.475	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	228	GLN	0	0.004	0.004	24.528	0.013	0.013	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.750	-0.853	27.707	0.076	0.076	0.000	0.000	0.000	0.000
210	A	230	TYR	0	-0.010	-0.027	29.851	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.048	-0.013	28.313	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.905	-0.950	29.468	0.121	0.121	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.008	0.005	33.426	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	234	SER	0	-0.042	-0.034	34.715	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	235	SER	0	0.015	0.022	35.796	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	236	LEU	0	0.002	-0.005	37.413	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.008	-0.011	37.924	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	238	GLN	0	-0.024	-0.007	38.100	0.004	0.004	0.000	0.000	0.000	0.000
219	A	239	ASP	-1	-0.786	-0.915	39.751	0.071	0.071	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.893	-0.941	41.886	0.058	0.058	0.000	0.000	0.000	0.000
221	A	241	VAL	0	0.040	0.019	42.871	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.024	-0.002	42.817	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	243	ALA	0	-0.020	-0.015	45.781	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	244	ILE	0	0.047	0.037	47.908	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	245	HIS	0	-0.054	-0.041	47.689	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	246	ARG	1	0.796	0.894	44.215	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	247	GLU	-1	-0.762	-0.858	51.304	0.039	0.039	0.000	0.000	0.000	0.000
228	A	248	MET	0	-0.038	0.002	51.656	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.024	-0.013	53.321	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.002	-0.004	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.017	-0.019	57.238	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	ALA	0	-0.008	-0.009	58.448	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	ALA	0	-0.054	-0.029	58.620	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.819	0.892	58.192	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	255	ILE	0	-0.035	0.007	63.297	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	256	GLN	0	0.024	0.002	65.768	0.000	0.000	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.030	0.008	68.200	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.889	-0.938	71.362	0.023	0.023	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.061	-0.049	71.844	0.000	0.000	0.000	0.000	0.000	0.000
240	A	260	GLU	-1	-0.775	-0.847	70.803	0.024	0.024	0.000	0.000	0.000	0.000
241	A	261	TYR	0	0.033	-0.001	73.392	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	GLN	0	-0.008	0.005	76.076	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	263	GLY	0	-0.003	0.001	76.239	0.000	0.000	0.000	0.000	0.000	0.000
244	A	264	PHE	0	0.047	0.016	77.203	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	LEU	0	0.026	-0.004	79.286	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	266	ARG	1	0.856	0.925	76.713	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	267	GLN	0	-0.061	-0.001	77.888	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	268	TYR	0	-0.056	-0.039	80.190	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	GLY	0	-0.016	0.013	84.878	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	SER	0	-0.043	-0.035	86.746	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	-0.015	-0.007	90.514	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	PRO	0	-0.005	-0.009	93.004	0.000	0.000	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.890	-0.938	94.592	0.012	0.012	0.000	0.000	0.000	0.000
254	A	274	VAL	0	-0.058	-0.038	97.446	0.000	0.000	0.000	0.000	0.000	0.000
255	A	275	PRO	0	0.001	0.010	100.431	0.000	0.000	0.000	0.000	0.000	0.000
256	A	276	PRO	0	-0.025	-0.004	103.608	0.000	0.000	0.000	0.000	0.000	0.000
257	A	277	CYS	0	-0.033	-0.027	106.927	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	VAL	0	-0.005	0.000	108.060	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	THR	0	0.001	0.002	111.262	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	PHE	0	-0.007	-0.009	114.371	0.000	0.000	0.000	0.000	0.000	0.000
261	A	281	ASP	-1	-0.855	-0.893	117.948	0.008	0.008	0.000	0.000	0.000	0.000
262	A	282	GLU	-1	-0.845	-0.930	119.821	0.009	0.009	0.000	0.000	0.000	0.000
263	A	283	SER	0	-0.133	-0.088	122.497	0.000	0.000	0.000	0.000	0.000	0.000
264	A	284	LEU	0	-0.082	-0.039	121.069	0.000	0.000	0.000	0.000	0.000	0.000
265	A	285	LEU	0	-0.104	-0.037	123.724	0.000	0.000	0.000	0.000	0.000	0.000
266	A	286	GLU	-1	-0.931	-0.966	127.518	0.007	0.007	0.000	0.000	0.000	0.000
267	A	287	GLU	-1	-0.847	-0.940	125.376	0.008	0.008	0.000	0.000	0.000	0.000
268	A	288	GLY	0	-0.039	-0.031	129.802	0.000	0.000	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.962	-0.984	130.784	0.007	0.007	0.000	0.000	0.000	0.000
270	A	290	PRO	0	-0.062	-0.025	131.966	0.000	0.000	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.079	-0.029	125.687	0.000	0.000	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.837	-0.909	124.013	0.009	0.009	0.000	0.000	0.000	0.000
273	A	293	PRO	0	0.028	0.021	121.213	0.000	0.000	0.000	0.000	0.000	0.000
274	A	294	GLY	0	-0.033	-0.033	119.879	0.000	0.000	0.000	0.000	0.000	0.000
275	A	295	GLU	-1	-0.893	-0.916	120.301	0.009	0.009	0.000	0.000	0.000	0.000
276	A	296	LEU	0	-0.028	-0.020	119.537	0.000	0.000	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.019	0.014	123.253	0.000	0.000	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.010	0.019	126.419	0.000	0.000	0.000	0.000	0.000	0.000
279	A	299	ASN	0	0.033	-0.005	128.570	0.000	0.000	0.000	0.000	0.000	0.000
280	A	300	GLU	-1	-0.863	-0.937	131.837	0.006	0.006	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.049	-0.016	133.301	0.000	0.000	0.000	0.000	0.000	0.000
282	A	302	THR	0	-0.067	-0.051	127.828	0.000	0.000	0.000	0.000	0.000	0.000
283	A	303	VAL	0	0.041	0.019	127.806	0.000	0.000	0.000	0.000	0.000	0.000
284	A	304	GLU	-1	-0.901	-0.949	127.281	0.007	0.007	0.000	0.000	0.000	0.000
285	A	305	SER	0	-0.009	-0.006	125.611	0.000	0.000	0.000	0.000	0.000	0.000
286	A	306	VAL	0	0.018	0.025	122.698	0.000	0.000	0.000	0.000	0.000	0.000
287	A	307	GLN	0	0.021	0.009	122.344	0.000	0.000	0.000	0.000	0.000	0.000
288	A	308	HIS	0	-0.017	0.002	121.592	0.000	0.000	0.000	0.000	0.000	0.000
289	A	309	THR	0	-0.020	-0.035	118.428	0.000	0.000	0.000	0.000	0.000	0.000
290	A	310	LEU	0	-0.006	0.007	117.235	0.000	0.000	0.000	0.000	0.000	0.000
291	A	311	THR	0	-0.056	-0.017	117.321	0.000	0.000	0.000	0.000	0.000	0.000
292	A	312	SER	0	-0.016	-0.018	116.302	0.000	0.000	0.000	0.000	0.000	0.000
293	A	313	VAL	0	0.042	0.019	113.014	0.000	0.000	0.000	0.000	0.000	0.000
294	A	314	THR	0	-0.019	-0.010	112.575	0.000	0.000	0.000	0.000	0.000	0.000
295	A	315	ASP	-1	-0.924	-0.957	112.008	0.009	0.009	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.923	-0.967	110.461	0.009	0.009	0.000	0.000	0.000	0.000
297	A	317	LEU	0	0.006	0.013	107.211	0.000	0.000	0.000	0.000	0.000	0.000
298	A	318	ALA	0	0.001	0.018	107.232	0.000	0.000	0.000	0.000	0.000	0.000
299	A	319	VAL	0	-0.022	-0.015	106.086	0.000	0.000	0.000	0.000	0.000	0.000
300	A	320	ALA	0	-0.018	-0.012	104.196	0.000	0.000	0.000	0.000	0.000	0.000
301	A	321	THR	0	-0.006	-0.014	102.705	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.822	-0.900	101.755	0.011	0.011	0.000	0.000	0.000	0.000
303	A	323	MET	0	-0.088	-0.037	99.655	0.000	0.000	0.000	0.000	0.000	0.000
304	A	324	VAL	0	-0.016	-0.011	98.059	0.000	0.000	0.000	0.000	0.000	0.000
305	A	325	PHE	0	-0.008	0.005	96.742	0.000	0.000	0.000	0.000	0.000	0.000
306	A	326	ARG	1	0.911	0.930	96.066	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.848	0.919	94.036	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	328	GLN	0	0.070	0.037	91.719	0.000	0.000	0.000	0.000	0.000	0.000
309	A	329	GLU	-1	-0.933	-0.946	91.326	0.014	0.014	0.000	0.000	0.000	0.000
310	A	330	MET	0	-0.030	-0.014	89.578	0.000	0.000	0.000	0.000	0.000	0.000
311	A	331	VAL	0	-0.005	-0.010	87.757	0.000	0.000	0.000	0.000	0.000	0.000
312	A	332	THR	0	-0.003	-0.012	86.674	0.001	0.001	0.000	0.000	0.000	0.000
313	A	333	GLN	0	-0.058	-0.034	85.283	0.000	0.000	0.000	0.000	0.000	0.000
314	A	334	LEU	0	0.005	-0.001	83.754	0.001	0.001	0.000	0.000	0.000	0.000
315	A	335	GLN	0	-0.007	-0.006	82.166	0.001	0.001	0.000	0.000	0.000	0.000
316	A	336	GLN	0	-0.025	-0.008	81.069	0.001	0.001	0.000	0.000	0.000	0.000
317	A	337	GLU	-1	-0.830	-0.899	79.983	0.017	0.017	0.000	0.000	0.000	0.000
318	A	338	LEU	0	-0.016	-0.007	76.662	0.001	0.001	0.000	0.000	0.000	0.000
319	A	339	ARG	1	0.760	0.842	74.993	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	340	ASN	0	0.024	0.010	75.456	0.001	0.001	0.000	0.000	0.000	0.000
321	A	341	GLU	-1	-0.806	-0.904	73.720	0.019	0.019	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.808	-0.866	72.055	0.023	0.023	0.000	0.000	0.000	0.000
323	A	343	GLU	-1	-0.860	-0.885	70.609	0.023	0.023	0.000	0.000	0.000	0.000
324	A	344	ASN	0	-0.071	-0.035	69.079	0.001	0.001	0.000	0.000	0.000	0.000
325	A	345	THR	0	-0.025	-0.015	67.773	0.000	0.000	0.000	0.000	0.000	0.000
326	A	346	HIS	0	0.046	0.022	59.431	0.000	0.000	0.000	0.000	0.000	0.000
327	A	347	PRO	0	0.021	-0.015	62.198	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	348	ARG	1	0.915	0.946	56.238	-0.035	-0.035	0.000	0.000	0.000	0.000
329	A	349	GLU	-1	-0.843	-0.910	63.665	0.024	0.024	0.000	0.000	0.000	0.000
330	A	350	ARG	1	0.835	0.906	66.148	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	351	VAL	0	0.011	0.011	67.475	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	352	GLN	0	-0.020	-0.023	67.272	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	353	LEU	0	-0.054	-0.014	71.435	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	354	LEU	0	-0.038	-0.012	72.832	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	355	GLY	0	0.065	0.034	75.945	0.000	0.000	0.000	0.000	0.000	0.000
336	A	356	LYS	1	0.836	0.899	77.864	-0.018	-0.018	0.000	0.000	0.000	0.000
337	A	357	ARG	1	0.831	0.902	73.409	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	358	GLN	0	-0.029	-0.008	78.953	0.000	0.000	0.000	0.000	0.000	0.000
339	A	359	VAL	0	0.075	0.040	82.188	0.000	0.000	0.000	0.000	0.000	0.000
340	A	360	LEU	0	-0.012	0.001	81.965	0.000	0.000	0.000	0.000	0.000	0.000
341	A	361	GLN	0	0.009	0.004	84.058	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	362	GLU	-1	-0.918	-0.963	85.698	0.014	0.014	0.000	0.000	0.000	0.000
343	A	363	ALA	0	-0.017	-0.002	87.833	0.000	0.000	0.000	0.000	0.000	0.000
344	A	364	LEU	0	-0.006	-0.006	85.897	0.000	0.000	0.000	0.000	0.000	0.000
345	A	365	GLN	0	-0.031	-0.019	89.219	0.000	0.000	0.000	0.000	0.000	0.000
346	A	366	GLY	0	0.019	0.007	91.691	0.000	0.000	0.000	0.000	0.000	0.000
347	A	367	LEU	0	0.000	0.003	92.377	0.000	0.000	0.000	0.000	0.000	0.000
348	A	368	GLN	0	0.025	0.017	92.710	0.000	0.000	0.000	0.000	0.000	0.000
349	A	369	VAL	0	-0.001	-0.001	95.542	0.000	0.000	0.000	0.000	0.000	0.000
350	A	370	ALA	0	-0.032	-0.003	97.756	0.000	0.000	0.000	0.000	0.000	0.000
351	A	371	LEU	0	0.042	0.017	95.879	0.000	0.000	0.000	0.000	0.000	0.000
352	A	372	CYS	0	-0.011	-0.004	99.621	0.000	0.000	0.000	0.000	0.000	0.000
353	A	373	SER	0	-0.056	-0.054	101.483	0.000	0.000	0.000	0.000	0.000	0.000
354	A	374	GLN	0	0.030	0.004	102.049	0.000	0.000	0.000	0.000	0.000	0.000
355	A	375	ALA	0	0.024	0.011	103.327	0.000	0.000	0.000	0.000	0.000	0.000
356	A	376	LYS	1	0.884	0.959	104.336	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	377	LEU	0	0.030	0.018	107.382	0.000	0.000	0.000	0.000	0.000	0.000
358	A	378	GLN	0	-0.035	-0.019	107.811	0.000	0.000	0.000	0.000	0.000	0.000
359	A	379	ALA	0	0.046	0.023	109.350	0.000	0.000	0.000	0.000	0.000	0.000
360	A	380	GLN	0	-0.026	-0.022	111.116	0.000	0.000	0.000	0.000	0.000	0.000
361	A	381	GLN	0	0.001	-0.015	112.483	0.000	0.000	0.000	0.000	0.000	0.000
362	A	382	GLU	-1	-0.898	-0.940	111.581	0.010	0.010	0.000	0.000	0.000	0.000
363	A	383	LEU	0	0.008	0.020	114.876	0.000	0.000	0.000	0.000	0.000	0.000
364	A	384	LEU	0	-0.010	-0.016	116.936	0.000	0.000	0.000	0.000	0.000	0.000
365	A	385	GLN	0	-0.091	-0.051	116.374	0.000	0.000	0.000	0.000	0.000	0.000
366	A	386	THR	0	-0.003	-0.020	117.480	0.000	0.000	0.000	0.000	0.000	0.000
367	A	387	LYS	1	0.790	0.893	120.208	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	388	LEU	0	-0.003	-0.002	122.684	0.000	0.000	0.000	0.000	0.000	0.000
369	A	389	GLU	-1	-0.886	-0.941	119.775	0.009	0.009	0.000	0.000	0.000	0.000
370	A	390	HIS	0	-0.063	-0.033	120.918	0.000	0.000	0.000	0.000	0.000	0.000
371	A	391	LEU	0	-0.020	0.010	125.790	0.000	0.000	0.000	0.000	0.000	0.000
372	A	392	GLY	0	0.018	0.001	127.471	0.000	0.000	0.000	0.000	0.000	0.000
373	A	393	PRO	0	-0.115	-0.056	128.520	0.000	0.000	0.000	0.000	0.000	0.000
374	A	394	GLY	0	-0.030	-0.009	131.855	0.000	0.000	0.000	0.000	0.000	0.000
375	A	395	GLU	-1	-0.957	-0.984	133.419	0.007	0.007	0.000	0.000	0.000	0.000
376	A	396	PRO	0	-0.009	-0.002	132.318	0.000	0.000	0.000	0.000	0.000	0.000
377	A	397	PRO	0	0.021	0.007	132.420	0.000	0.000	0.000	0.000	0.000	0.000
378	A	398	PRO	0	0.040	0.028	135.405	0.000	0.000	0.000	0.000	0.000	0.000
379	A	399	VAL	0	-0.008	-0.017	135.514	0.000	0.000	0.000	0.000	0.000	0.000
380	A	400	LEU	0	-0.044	-0.026	138.205	0.000	0.000	0.000	0.000	0.000	0.000
381	A	401	LEU	0	-0.017	-0.004	139.234	0.000	0.000	0.000	0.000	0.000	0.000
382	A	402	LEU	0	-0.040	-0.009	141.410	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)