FMO DATABASE

FMODB ID: MLL2Z

Calculation Name: 2PUL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate | phosphomethylphosphonic acid adenylate ester | magnesium ion

Ligand 3-letter code: CPS | ACP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PUL

Chain ID: A

ChEMBL ID:

UniProt ID: O31663

Base Structure: X-ray

Registration Date: 2025-10-05

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	392
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7016172.853554
FMO2-HF: Nuclear repulsion	6862284.296488
FMO2-HF: Total energy	-153888.557066
FMO2-MP2: Total energy	-154347.179316

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-548.008	-544.358	23.398	-12.788	-14.259	-0.16

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.674 / q_NPA : 1.842

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	7	PRO	0	0.041	0.007	2.479	-32.725	-28.386	3.231	-3.399	-4.171	-0.036
4	A	8	LEU	0	-0.066	-0.050	2.145	0.958	0.647	5.396	-1.448	-3.636	-0.014
5	A	9	TYR	0	0.017	0.020	4.454	8.326	8.464	-0.001	-0.023	-0.114	0.000
104	A	108	GLU	-1	-0.838	-0.918	1.943	-186.475	-186.991	14.772	-7.918	-6.338	-0.110
6	A	10	GLU	-1	-0.820	-0.887	7.444	-41.257	-41.257	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.020	-0.035	10.796	0.712	0.712	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.032	-0.009	13.298	0.801	0.801	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.048	0.031	15.616	1.931	1.931	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.732	-0.891	18.830	-24.247	-24.247	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.031	-0.008	21.018	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.031	-0.032	15.367	-0.998	-0.998	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.029	0.031	16.244	-1.656	-1.656	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.039	0.020	17.877	-0.247	-0.247	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.021	-0.017	16.714	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.035	-0.021	11.848	-0.998	-0.998	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.073	0.029	15.133	-0.384	-0.384	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.040	-0.032	18.144	0.604	0.604	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.911	0.956	10.018	48.807	48.807	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.008	0.013	13.409	-0.835	-0.835	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.005	0.020	16.834	0.993	0.993	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.027	-0.031	20.412	1.396	1.396	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.038	0.016	20.971	0.959	0.959	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.001	0.009	21.129	0.869	0.869	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.064	-0.018	23.859	0.970	0.970	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.763	0.885	25.916	22.304	22.304	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.023	-0.023	29.106	0.351	0.351	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.097	-0.068	29.116	0.085	0.085	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.026	0.010	23.600	0.173	0.173	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.003	0.004	27.151	0.146	0.146	0.000	0.000	0.000	0.000
31	A	35	CYS	0	-0.108	-0.052	23.005	-0.572	-0.572	0.000	0.000	0.000	0.000
32	A	36	GLN	0	-0.052	-0.016	25.450	0.991	0.991	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.821	-0.908	22.302	-24.849	-24.849	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.048	-0.024	24.740	0.959	0.959	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.016	0.003	24.673	0.303	0.303	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.961	-0.979	25.486	-18.767	-18.767	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.006	-0.003	26.227	0.573	0.573	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.057	-0.034	24.239	-0.624	-0.624	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.048	0.015	20.998	-1.150	-1.150	0.000	0.000	0.000	0.000
40	A	44	ASN	0	0.012	0.008	19.020	-3.232	-3.232	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.005	0.019	17.695	0.441	0.441	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.018	-0.007	19.716	-1.093	-1.093	0.000	0.000	0.000	0.000
43	A	47	PHE	0	-0.002	-0.006	17.657	0.764	0.764	0.000	0.000	0.000	0.000
44	A	48	HIS	0	0.013	0.011	22.154	-0.569	-0.569	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.019	-0.021	20.272	-0.289	-0.289	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.013	-0.031	24.955	0.047	0.047	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.736	-0.885	27.371	-20.621	-20.621	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.030	-0.007	29.959	0.310	0.310	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.988	-0.977	32.840	-16.239	-16.239	0.000	0.000	0.000	0.000
50	A	54	HIS	0	-0.002	0.001	30.892	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.816	-0.893	30.780	-17.859	-17.859	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.795	0.900	26.348	21.081	21.081	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.005	-0.001	27.519	-0.724	-0.724	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.073	-0.036	20.388	-0.363	-0.363	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.062	0.036	21.671	0.332	0.332	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.062	-0.029	16.400	-1.165	-1.165	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.817	0.904	18.248	27.432	27.432	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.038	-0.037	11.430	0.165	0.165	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.028	0.034	14.299	1.797	1.797	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.017	-0.007	14.452	-2.479	-2.479	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.013	-0.002	13.724	0.651	0.651	0.000	0.000	0.000	0.000
62	A	66	TYR	0	0.032	0.015	16.045	0.756	0.756	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.044	-0.030	17.141	1.025	1.025	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.779	0.890	14.618	37.315	37.315	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.008	0.008	19.504	1.007	1.007	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.012	0.012	19.532	1.056	1.056	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.027	0.011	22.320	0.287	0.287	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.955	-0.965	24.533	-19.278	-19.278	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.016	-0.010	24.500	0.040	0.040	0.000	0.000	0.000	0.000
70	A	74	TRP	0	0.029	0.025	23.908	0.472	0.472	0.000	0.000	0.000	0.000
71	A	75	PRO	0	-0.050	-0.035	21.963	-1.007	-1.007	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.021	0.019	19.254	0.211	0.211	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.130	-0.094	14.104	-2.230	-2.230	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.006	-0.009	9.596	1.183	1.183	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.800	-0.866	12.799	-40.673	-40.673	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.867	0.926	13.756	30.842	30.842	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.073	0.041	13.301	1.146	1.146	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.731	0.841	11.833	37.509	37.509	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.028	0.014	14.114	0.955	0.955	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.751	-0.867	17.843	-27.026	-27.026	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.006	-0.013	15.351	1.074	1.074	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.070	-0.052	16.848	1.292	1.292	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.024	0.012	18.564	1.160	1.160	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.030	0.012	20.484	1.099	1.099	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.051	-0.017	17.853	0.834	0.834	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.929	0.958	21.959	23.749	23.749	0.000	0.000	0.000	0.000
87	A	91	GLN	0	0.015	0.013	24.317	0.855	0.855	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.020	0.007	25.296	0.879	0.879	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.949	-0.989	23.800	-23.372	-23.372	0.000	0.000	0.000	0.000
90	A	94	HIS	0	-0.058	-0.030	27.547	1.003	1.003	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.035	-0.016	30.062	0.789	0.789	0.000	0.000	0.000	0.000
92	A	96	PRO	0	-0.054	-0.019	29.097	-0.279	-0.279	0.000	0.000	0.000	0.000
93	A	97	HIS	0	-0.030	-0.033	29.973	-0.794	-0.794	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.009	0.008	31.692	0.247	0.247	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.008	0.010	26.381	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.001	0.019	24.465	0.248	0.248	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.817	0.910	24.732	21.057	21.057	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.035	0.022	18.268	-0.400	-0.400	0.000	0.000	0.000	0.000
99	A	103	PHE	0	-0.062	-0.035	20.003	0.380	0.380	0.000	0.000	0.000	0.000
100	A	104	TYR	0	-0.020	-0.022	10.026	-1.335	-1.335	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.030	0.017	13.487	1.915	1.915	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.888	-0.937	6.910	-67.978	-67.978	0.000	0.000	0.000	0.000
103	A	107	THR	0	0.005	0.007	8.090	3.174	3.174	0.000	0.000	0.000	0.000
105	A	109	MET	0	-0.046	-0.031	6.017	1.421	1.421	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.027	0.026	8.313	4.497	4.497	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.018	-0.008	11.001	3.057	3.057	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.021	-0.002	13.083	-0.994	-0.994	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.046	-0.018	15.477	1.007	1.007	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.008	-0.017	18.120	0.365	0.365	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.845	-0.929	21.738	-20.160	-20.160	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.788	-0.861	25.490	-20.311	-20.311	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.012	0.003	27.490	0.571	0.571	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.022	-0.038	29.473	0.461	0.461	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.084	-0.034	31.799	0.287	0.287	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.084	-0.028	32.497	0.606	0.606	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.833	0.902	34.492	14.605	14.605	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.016	0.019	30.433	0.158	0.158	0.000	0.000	0.000	0.000
119	A	123	ALA	0	0.035	0.013	34.547	0.487	0.487	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.827	0.875	34.744	16.945	16.945	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.868	0.926	36.565	15.951	15.951	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.040	0.013	38.719	0.375	0.375	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.033	-0.015	40.044	0.386	0.386	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.011	0.005	40.190	0.355	0.355	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.828	-0.887	41.213	-14.497	-14.497	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.010	0.014	44.705	0.306	0.306	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.982	-0.974	42.576	-13.355	-13.355	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.052	0.008	45.266	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.008	0.011	38.967	0.031	0.031	0.000	0.000	0.000	0.000
130	A	134	PRO	0	0.044	0.021	43.389	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	135	HIS	1	0.872	0.931	41.968	13.743	13.743	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.043	0.045	37.629	-0.234	-0.234	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.004	-0.015	39.365	-0.334	-0.334	0.000	0.000	0.000	0.000
134	A	138	GLN	0	0.060	0.040	40.993	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	139	HIS	0	-0.002	0.002	36.878	-0.279	-0.279	0.000	0.000	0.000	0.000
136	A	140	ILE	0	0.018	0.007	34.431	-0.412	-0.412	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.070	0.034	36.747	-0.276	-0.276	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.769	-0.864	37.132	-16.320	-16.320	0.000	0.000	0.000	0.000
139	A	143	PHE	0	0.017	-0.011	28.859	-0.333	-0.333	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.012	0.015	33.489	-0.459	-0.459	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.034	0.012	35.078	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.846	0.905	33.944	16.314	16.314	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.063	-0.049	29.728	-0.356	-0.356	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.012	0.019	30.839	-0.464	-0.464	0.000	0.000	0.000	0.000
145	A	149	PHE	0	0.044	0.061	32.998	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	150	TYR	0	-0.037	-0.055	31.703	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	151	SER	0	-0.021	0.000	28.071	-1.038	-1.038	0.000	0.000	0.000	0.000
148	A	152	SER	0	0.036	0.023	29.553	-0.367	-0.367	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.872	-0.956	32.377	-18.674	-18.674	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.009	0.018	33.949	0.145	0.145	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.049	0.041	33.552	0.343	0.343	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.055	-0.009	28.131	-0.456	-0.456	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.910	-0.959	30.989	-18.552	-18.552	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.042	-0.001	30.486	-0.771	-0.771	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.861	0.928	28.656	18.695	18.695	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.048	0.023	25.675	-0.808	-0.808	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.837	0.929	25.599	18.421	18.421	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.941	0.969	26.450	18.939	18.939	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.015	-0.014	19.446	-0.536	-0.536	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.034	0.029	21.567	-1.318	-1.318	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.036	0.022	22.565	-0.595	-0.595	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.850	0.932	20.173	27.035	27.035	0.000	0.000	0.000	0.000
163	A	167	GLN	0	-0.030	-0.005	17.284	-0.742	-0.742	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.004	-0.005	18.159	-1.449	-1.449	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.017	-0.011	20.002	1.296	1.296	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.025	-0.029	19.165	-2.445	-2.445	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.021	-0.006	19.419	0.793	0.793	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.780	-0.858	17.776	-31.412	-31.412	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.031	0.028	20.527	0.718	0.718	0.000	0.000	0.000	0.000
170	A	174	CYS	0	-0.022	0.018	23.914	0.762	0.762	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.807	-0.884	25.585	-21.066	-21.066	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.007	0.001	24.426	0.895	0.895	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.004	-0.008	27.797	0.937	0.937	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.911	-0.979	29.003	-19.877	-19.877	0.000	0.000	0.000	0.000
175	A	179	ARG	1	0.803	0.906	29.122	21.180	21.180	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.029	0.014	30.726	0.694	0.694	0.000	0.000	0.000	0.000
177	A	181	VAL	0	-0.035	-0.021	32.985	0.542	0.542	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.020	-0.017	33.529	0.582	0.582	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.046	-0.032	35.391	0.272	0.272	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.759	-0.867	34.499	-17.268	-17.268	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.045	0.035	37.429	0.387	0.387	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.014	-0.001	39.990	0.525	0.525	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.030	-0.026	41.057	0.494	0.494	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.873	-0.929	42.276	-14.152	-14.152	0.000	0.000	0.000	0.000
185	A	189	HIS	0	-0.147	-0.099	37.068	0.129	0.129	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.942	-0.980	34.987	-17.233	-17.233	0.000	0.000	0.000	0.000
187	A	191	THR	0	-0.031	-0.027	32.869	0.118	0.118	0.000	0.000	0.000	0.000
188	A	192	ASN	0	-0.063	-0.038	35.697	-0.243	-0.243	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.893	-0.938	38.510	-15.419	-15.419	0.000	0.000	0.000	0.000
190	A	194	PHE	0	-0.017	-0.015	40.329	0.085	0.085	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.808	-0.885	43.871	-13.584	-13.584	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.765	-0.850	47.066	-12.775	-12.775	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.900	-0.968	49.702	-12.056	-12.056	0.000	0.000	0.000	0.000
194	A	198	LEU	0	-0.040	-0.035	46.491	0.203	0.203	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.830	0.910	46.699	12.956	12.956	0.000	0.000	0.000	0.000
196	A	200	PRO	0	-0.006	-0.006	50.400	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	201	PHE	0	-0.042	-0.037	50.610	0.154	0.154	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.030	0.034	45.779	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.851	-0.940	48.302	-12.252	-12.252	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.885	0.948	50.467	11.527	11.527	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.009	0.001	44.547	0.086	0.086	0.000	0.000	0.000	0.000
202	A	206	TRP	0	-0.035	-0.019	43.676	0.083	0.083	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.070	-0.038	47.955	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	208	ASN	0	-0.027	0.009	49.942	0.248	0.248	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.846	-0.939	49.161	-12.649	-12.649	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.084	-0.048	49.029	-0.160	-0.160	0.000	0.000	0.000	0.000
207	A	211	VAL	0	0.031	0.009	46.247	-0.226	-0.226	0.000	0.000	0.000	0.000
208	A	212	LYS	1	0.844	0.932	44.898	13.244	13.244	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.050	-0.024	44.286	-0.341	-0.341	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.792	-0.869	44.768	-13.445	-13.445	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.050	0.030	41.464	-0.286	-0.286	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.004	0.002	40.250	-0.469	-0.469	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.793	0.881	39.941	12.809	12.809	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.033	0.026	39.479	-0.289	-0.289	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.895	0.957	33.775	17.354	17.354	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.918	0.962	35.344	15.406	15.406	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.056	-0.039	36.039	-0.501	-0.501	0.000	0.000	0.000	0.000
218	A	222	PHE	0	0.030	0.008	29.569	-0.377	-0.377	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.030	-0.004	30.727	-0.500	-0.500	0.000	0.000	0.000	0.000
220	A	224	THR	0	-0.129	-0.086	31.422	-0.158	-0.158	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.019	-0.010	33.441	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.006	0.015	29.269	-0.181	-0.181	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.892	-0.947	31.097	-16.930	-16.930	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.044	-0.071	30.359	-0.264	-0.264	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.065	-0.013	23.790	-0.318	-0.318	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.008	0.006	27.633	0.407	0.407	0.000	0.000	0.000	0.000
227	A	231	HIS	0	-0.053	-0.055	26.770	-0.783	-0.783	0.000	0.000	0.000	0.000
228	A	232	GLY	0	-0.004	-0.017	26.503	-0.776	-0.776	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.832	-0.938	27.938	-19.691	-19.691	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.008	0.020	29.634	0.041	0.041	0.000	0.000	0.000	0.000
231	A	235	HIS	0	-0.007	0.001	29.993	1.440	1.440	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.025	-0.012	33.342	-0.406	-0.406	0.000	0.000	0.000	0.000
233	A	237	GLY	0	-0.012	-0.006	33.130	0.167	0.167	0.000	0.000	0.000	0.000
234	A	238	SER	0	-0.008	0.008	28.167	-0.541	-0.541	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.011	-0.009	29.937	-0.242	-0.242	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.026	0.021	28.172	0.307	0.307	0.000	0.000	0.000	0.000
237	A	241	ALA	0	0.017	-0.003	33.083	0.074	0.074	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.027	0.011	36.618	0.167	0.167	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.896	-0.954	39.394	-12.994	-12.994	0.000	0.000	0.000	0.000
240	A	244	HIS	0	-0.063	-0.048	41.336	0.023	0.023	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.875	-0.926	35.180	-17.007	-17.007	0.000	0.000	0.000	0.000
242	A	246	THR	0	0.020	-0.015	34.595	0.176	0.176	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.826	0.921	30.043	17.983	17.983	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.001	0.010	28.340	0.080	0.080	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.015	-0.025	25.924	-0.654	-0.654	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.782	-0.890	22.661	-24.698	-24.698	0.000	0.000	0.000	0.000
247	A	251	PRO	0	-0.015	0.019	22.386	0.286	0.286	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.850	-0.945	20.333	-27.406	-27.406	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.011	-0.014	21.367	-0.855	-0.855	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.004	0.025	22.627	0.484	0.484	0.000	0.000	0.000	0.000
251	A	255	PHE	0	-0.008	-0.019	22.764	-1.329	-1.329	0.000	0.000	0.000	0.000
252	A	256	TYR	0	-0.075	-0.055	24.719	0.388	0.388	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.016	0.021	27.259	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.013	0.010	30.593	0.074	0.074	0.000	0.000	0.000	0.000
255	A	259	ILE	0	0.021	-0.006	34.195	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	260	GLY	0	0.042	0.026	35.468	0.069	0.069	0.000	0.000	0.000	0.000
257	A	261	PHE	0	-0.053	-0.025	31.478	0.279	0.279	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.733	-0.870	31.200	-19.176	-19.176	0.000	0.000	0.000	0.000
259	A	263	VAL	0	0.020	0.005	34.081	0.200	0.200	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.049	0.027	37.724	0.354	0.354	0.000	0.000	0.000	0.000
261	A	265	GLN	0	-0.020	-0.024	32.114	0.024	0.024	0.000	0.000	0.000	0.000
262	A	266	PHE	0	0.050	0.030	36.080	0.241	0.241	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.029	0.010	37.601	0.324	0.324	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.007	0.010	39.355	0.339	0.339	0.000	0.000	0.000	0.000
265	A	269	ASN	0	-0.062	-0.059	36.447	0.210	0.210	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.006	0.016	39.778	0.148	0.148	0.000	0.000	0.000	0.000
267	A	271	PHE	0	0.038	0.002	42.599	0.345	0.345	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.024	-0.005	39.913	0.282	0.282	0.000	0.000	0.000	0.000
269	A	273	ASN	0	-0.020	-0.014	42.486	0.461	0.461	0.000	0.000	0.000	0.000
270	A	274	ALA	0	0.031	0.023	44.303	0.280	0.280	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.030	-0.009	46.788	0.342	0.342	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.071	-0.043	45.301	0.208	0.208	0.000	0.000	0.000	0.000
273	A	277	ARG	1	0.784	0.887	45.648	13.246	13.246	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.768	-0.855	50.021	-11.477	-11.477	0.000	0.000	0.000	0.000
275	A	279	GLY	0	-0.006	-0.015	53.824	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.030	0.002	55.335	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	281	ASP	-1	-0.898	-0.936	51.229	-11.627	-11.627	0.000	0.000	0.000	0.000
278	A	282	ARG	1	0.824	0.911	50.227	11.453	11.453	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.840	-0.926	50.284	-11.486	-11.486	0.000	0.000	0.000	0.000
280	A	284	PRO	0	-0.003	-0.004	48.486	-0.112	-0.112	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.017	0.005	44.021	-0.267	-0.267	0.000	0.000	0.000	0.000
282	A	286	TYR	0	-0.013	-0.013	46.580	-0.123	-0.123	0.000	0.000	0.000	0.000
283	A	287	GLU	-1	-0.907	-0.951	48.797	-11.936	-11.936	0.000	0.000	0.000	0.000
284	A	288	HIS	0	-0.035	-0.012	43.579	-0.237	-0.237	0.000	0.000	0.000	0.000
285	A	289	VAL	0	-0.010	-0.010	44.235	-0.290	-0.290	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.009	-0.011	45.501	-0.096	-0.096	0.000	0.000	0.000	0.000
287	A	291	GLN	0	-0.007	-0.004	45.198	-0.304	-0.304	0.000	0.000	0.000	0.000
288	A	292	VAL	0	-0.032	-0.013	39.632	-0.212	-0.212	0.000	0.000	0.000	0.000
289	A	293	TRP	0	-0.043	-0.031	41.794	-0.473	-0.473	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.884	-0.932	44.018	-12.422	-12.422	0.000	0.000	0.000	0.000
291	A	295	THR	0	0.028	0.001	41.351	-0.086	-0.086	0.000	0.000	0.000	0.000
292	A	296	PHE	0	-0.026	0.006	37.516	-0.302	-0.302	0.000	0.000	0.000	0.000
293	A	297	GLU	-1	-0.888	-0.935	41.348	-13.145	-13.145	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.942	-0.952	44.051	-13.072	-13.072	0.000	0.000	0.000	0.000
295	A	299	THR	0	-0.057	-0.046	38.548	-0.120	-0.120	0.000	0.000	0.000	0.000
296	A	300	PHE	0	-0.005	-0.004	37.644	-0.289	-0.289	0.000	0.000	0.000	0.000
297	A	301	SER	0	-0.009	-0.023	40.663	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.862	-0.919	41.565	-14.058	-14.058	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.031	-0.015	37.931	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	304	TRP	0	-0.018	-0.012	40.045	-0.186	-0.186	0.000	0.000	0.000	0.000
301	A	305	GLN	0	-0.024	0.001	41.522	0.291	0.291	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.732	0.869	40.123	15.092	15.092	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.849	-0.904	37.289	-15.870	-15.870	0.000	0.000	0.000	0.000
304	A	308	SER	0	-0.042	-0.039	37.777	-0.556	-0.556	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.074	-0.042	34.416	0.208	0.208	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.865	-0.934	38.907	-14.506	-14.506	0.000	0.000	0.000	0.000
307	A	311	VAL	0	-0.026	-0.022	41.009	0.274	0.274	0.000	0.000	0.000	0.000
308	A	312	TYR	0	-0.057	-0.038	43.732	0.510	0.510	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.029	0.025	42.644	0.249	0.249	0.000	0.000	0.000	0.000
310	A	314	ASN	0	-0.025	-0.003	44.706	0.139	0.139	0.000	0.000	0.000	0.000
311	A	315	ILE	0	-0.067	-0.024	47.954	0.344	0.344	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.875	-0.942	49.680	-11.715	-11.715	0.000	0.000	0.000	0.000
313	A	317	GLY	0	-0.020	-0.010	51.603	0.036	0.036	0.000	0.000	0.000	0.000
314	A	318	TYR	0	-0.011	-0.002	42.136	-0.169	-0.169	0.000	0.000	0.000	0.000
315	A	319	LEU	0	0.048	0.036	44.222	-0.249	-0.249	0.000	0.000	0.000	0.000
316	A	320	THR	0	0.040	0.011	45.930	-0.230	-0.230	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.914	-0.942	47.903	-12.423	-12.423	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.056	-0.035	41.464	-0.257	-0.257	0.000	0.000	0.000	0.000
319	A	323	LEU	0	-0.009	-0.011	42.771	-0.296	-0.296	0.000	0.000	0.000	0.000
320	A	324	SER	0	-0.026	-0.026	44.573	0.000	0.000	0.000	0.000	0.000	0.000
321	A	325	HIS	0	-0.018	0.002	39.799	0.336	0.336	0.000	0.000	0.000	0.000
322	A	326	ILE	0	0.000	-0.001	39.341	-0.190	-0.190	0.000	0.000	0.000	0.000
323	A	327	PHE	0	-0.028	-0.013	41.592	-0.168	-0.168	0.000	0.000	0.000	0.000
324	A	328	GLU	-1	-0.883	-0.945	44.287	-13.369	-13.369	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.802	-0.895	38.568	-15.907	-15.907	0.000	0.000	0.000	0.000
326	A	330	ALA	0	-0.010	0.012	39.913	-0.221	-0.221	0.000	0.000	0.000	0.000
327	A	331	ILE	0	-0.031	-0.010	40.955	-0.092	-0.092	0.000	0.000	0.000	0.000
328	A	332	GLY	0	0.034	-0.001	42.881	0.076	0.076	0.000	0.000	0.000	0.000
329	A	333	PHE	0	0.011	-0.010	36.970	-0.124	-0.124	0.000	0.000	0.000	0.000
330	A	334	ALA	0	-0.008	0.008	39.167	-0.213	-0.213	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.001	-0.006	41.123	0.037	0.037	0.000	0.000	0.000	0.000
332	A	336	CYS	0	-0.069	-0.027	38.655	0.055	0.055	0.000	0.000	0.000	0.000
333	A	337	GLU	-1	-0.721	-0.820	35.286	-17.450	-17.450	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.019	-0.010	38.455	-0.066	-0.066	0.000	0.000	0.000	0.000
335	A	339	ILE	0	0.003	0.020	41.488	0.040	0.040	0.000	0.000	0.000	0.000
336	A	340	ARG	1	0.889	0.936	31.200	18.214	18.214	0.000	0.000	0.000	0.000
337	A	341	ARG	1	0.781	0.890	31.994	17.555	17.555	0.000	0.000	0.000	0.000
338	A	342	THR	0	-0.075	-0.052	38.696	0.190	0.190	0.000	0.000	0.000	0.000
339	A	343	ILE	0	-0.052	-0.028	41.223	0.176	0.176	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.064	0.045	37.323	-0.043	-0.043	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.009	-0.005	31.113	0.030	0.030	0.000	0.000	0.000	0.000
342	A	346	ALA	0	-0.033	-0.007	32.250	-0.200	-0.200	0.000	0.000	0.000	0.000
343	A	347	HIS	1	0.828	0.899	34.295	15.658	15.658	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.014	0.009	36.032	-0.424	-0.424	0.000	0.000	0.000	0.000
345	A	349	ALA	0	0.042	0.017	37.962	0.354	0.354	0.000	0.000	0.000	0.000
346	A	350	ASP	-1	-0.782	-0.870	39.747	-14.740	-14.740	0.000	0.000	0.000	0.000
347	A	351	LEU	0	0.024	0.006	41.986	0.441	0.441	0.000	0.000	0.000	0.000
348	A	352	ASP	-1	-0.789	-0.888	40.169	-14.670	-14.670	0.000	0.000	0.000	0.000
349	A	353	THR	0	-0.084	-0.058	41.871	0.233	0.233	0.000	0.000	0.000	0.000
350	A	354	ILE	0	-0.020	0.020	44.574	0.335	0.335	0.000	0.000	0.000	0.000
351	A	355	VAL	0	-0.007	0.008	47.908	0.028	0.028	0.000	0.000	0.000	0.000
352	A	356	PRO	0	-0.010	-0.025	51.017	0.103	0.103	0.000	0.000	0.000	0.000
353	A	357	PHE	0	0.016	0.005	48.550	-0.095	-0.095	0.000	0.000	0.000	0.000
354	A	358	ASP	-1	-0.840	-0.927	51.710	-11.273	-11.273	0.000	0.000	0.000	0.000
355	A	359	LYS	1	0.797	0.890	52.500	11.675	11.675	0.000	0.000	0.000	0.000
356	A	360	ARG	1	0.898	0.954	45.737	13.197	13.197	0.000	0.000	0.000	0.000
357	A	361	ILE	0	0.024	0.019	49.076	-0.139	-0.139	0.000	0.000	0.000	0.000
358	A	362	GLY	0	0.006	-0.001	50.859	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	363	ARG	1	0.792	0.870	49.037	11.836	11.836	0.000	0.000	0.000	0.000
360	A	364	LYS	1	0.850	0.909	43.002	13.975	13.975	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.882	0.940	47.665	11.155	11.155	0.000	0.000	0.000	0.000
362	A	366	LEU	0	0.005	0.008	50.242	-0.058	-0.058	0.000	0.000	0.000	0.000
363	A	367	ALA	0	0.038	0.047	44.981	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	368	LEU	0	0.015	0.017	44.814	-0.153	-0.153	0.000	0.000	0.000	0.000
365	A	369	GLU	-1	-0.920	-0.949	47.431	-11.477	-11.477	0.000	0.000	0.000	0.000
366	A	370	THR	0	-0.032	-0.045	48.305	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	371	GLY	0	0.047	0.028	45.406	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	372	THR	0	-0.028	-0.041	46.090	-0.154	-0.154	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.008	-0.006	48.185	0.014	0.014	0.000	0.000	0.000	0.000
370	A	374	PHE	0	-0.024	-0.018	44.869	0.107	0.107	0.000	0.000	0.000	0.000
371	A	375	ILE	0	-0.004	0.007	42.955	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	376	GLU	-1	-0.892	-0.948	46.204	-12.099	-12.099	0.000	0.000	0.000	0.000
373	A	377	LYS	1	0.773	0.877	49.739	11.485	11.485	0.000	0.000	0.000	0.000
374	A	378	ARG	1	0.774	0.884	44.596	13.687	13.687	0.000	0.000	0.000	0.000
375	A	379	SER	0	0.029	0.024	48.162	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	380	GLU	-1	-0.883	-0.932	50.066	-11.065	-11.065	0.000	0.000	0.000	0.000
377	A	381	PHE	0	-0.068	-0.022	49.165	0.251	0.251	0.000	0.000	0.000	0.000
378	A	382	LYS	1	0.921	0.952	51.664	10.766	10.766	0.000	0.000	0.000	0.000
379	A	383	THR	0	-0.003	-0.008	51.016	-0.099	-0.099	0.000	0.000	0.000	0.000
380	A	384	ILE	0	0.079	0.038	46.013	0.029	0.029	0.000	0.000	0.000	0.000
381	A	385	THR	0	0.046	0.012	49.387	0.039	0.039	0.000	0.000	0.000	0.000
382	A	386	ASP	-1	-0.838	-0.899	52.667	-11.268	-11.268	0.000	0.000	0.000	0.000
383	A	387	VAL	0	-0.009	0.004	47.374	0.096	0.096	0.000	0.000	0.000	0.000
384	A	388	ILE	0	-0.018	0.000	49.046	0.018	0.018	0.000	0.000	0.000	0.000
385	A	389	GLU	-1	-0.865	-0.936	51.556	-10.884	-10.884	0.000	0.000	0.000	0.000
386	A	390	LEU	0	-0.026	-0.009	52.167	0.176	0.176	0.000	0.000	0.000	0.000
387	A	391	PHE	0	0.040	0.008	47.629	0.104	0.104	0.000	0.000	0.000	0.000
388	A	392	LYS	1	0.854	0.929	52.262	11.307	11.307	0.000	0.000	0.000	0.000
389	A	393	LEU	0	-0.109	-0.059	54.984	0.236	0.236	0.000	0.000	0.000	0.000
390	A	394	LEU	0	-0.034	-0.012	52.705	0.140	0.140	0.000	0.000	0.000	0.000
391	A	395	VAL	0	-0.049	-0.019	50.849	0.011	0.011	0.000	0.000	0.000	0.000
392	A	396	LYS	0	-0.025	0.013	54.294	-0.386	-0.386	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)