FMO DATABASE

FMODB ID: ZL81N

Calculation Name: 5ZTZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ZTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q54S83

Base Structure: X-ray

Registration Date: 2025-10-04

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	401
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7033693.647965
FMO2-HF: Nuclear repulsion	6874656.069808
FMO2-HF: Total energy	-159037.578156
FMO2-MP2: Total energy	-159502.120531

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:83:LYS)

Summations of interaction energy for fragment #1(A:83: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.
-408.621	-398.257	19.296	-13.872	-15.785	-0.164

Interaction energy analysis for fragmet #1(A:83:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.718 / q_NPA : 1.859

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	85	PRO	0	0.042	0.020	3.114	-10.404	-7.615	0.107	-1.427	-1.468	-0.007
203	A	285	ASP	-1	-0.876	-0.919	4.705	-73.041	-72.990	-0.001	-0.001	-0.049	0.000
204	A	286	ILE	0	-0.022	-0.010	4.788	-9.570	-9.505	-0.001	-0.002	-0.061	0.000
206	A	288	GLU	-1	-0.904	-0.950	4.870	-60.477	-60.432	-0.001	0.000	-0.044	0.000
208	A	290	GLY	0	0.037	0.042	4.717	1.529	1.602	-0.001	-0.006	-0.066	0.000
209	A	291	GLU	-1	-0.952	-0.958	3.434	-94.862	-93.032	0.040	-0.919	-0.951	-0.005
210	A	292	TYR	0	-0.033	-0.031	1.835	-62.413	-61.379	12.578	-7.464	-6.147	-0.098
211	A	293	TYR	0	-0.067	-0.062	2.512	-37.038	-32.626	6.576	-4.035	-6.953	-0.054
212	A	294	LEU	0	0.003	0.006	4.170	12.206	12.271	-0.001	-0.018	-0.046	0.000
4	A	86	ILE	0	-0.012	0.022	5.379	1.694	1.694	0.000	0.000	0.000	0.000
5	A	87	THR	0	0.013	-0.032	6.401	9.155	9.155	0.000	0.000	0.000	0.000
6	A	88	ASP	-1	-0.860	-0.941	9.781	-41.116	-41.116	0.000	0.000	0.000	0.000
7	A	89	PHE	0	-0.012	-0.001	12.712	1.746	1.746	0.000	0.000	0.000	0.000
8	A	90	GLU	-1	-0.705	-0.812	6.887	-76.047	-76.047	0.000	0.000	0.000	0.000
9	A	91	LYS	1	0.891	0.947	9.857	46.556	46.556	0.000	0.000	0.000	0.000
10	A	92	TYR	0	-0.059	-0.046	11.134	1.990	1.990	0.000	0.000	0.000	0.000
11	A	93	LEU	0	-0.010	-0.009	11.584	1.958	1.958	0.000	0.000	0.000	0.000
12	A	94	GLN	0	0.002	-0.012	6.161	4.511	4.511	0.000	0.000	0.000	0.000
13	A	95	ASP	-1	-0.855	-0.909	11.282	-36.194	-36.194	0.000	0.000	0.000	0.000
14	A	96	ILE	0	-0.044	-0.024	14.592	2.671	2.671	0.000	0.000	0.000	0.000
15	A	97	THR	0	-0.080	-0.043	12.838	0.792	0.792	0.000	0.000	0.000	0.000
16	A	98	LYS	1	0.851	0.930	11.414	43.911	43.911	0.000	0.000	0.000	0.000
17	A	99	VAL	0	-0.053	-0.020	16.052	1.729	1.729	0.000	0.000	0.000	0.000
18	A	100	ARG	1	0.872	0.931	18.815	28.702	28.702	0.000	0.000	0.000	0.000
19	A	101	GLY	0	0.029	0.039	17.974	1.037	1.037	0.000	0.000	0.000	0.000
20	A	102	PRO	0	-0.032	-0.028	15.481	-0.331	-0.331	0.000	0.000	0.000	0.000
21	A	103	MET	0	0.005	0.030	13.892	2.435	2.435	0.000	0.000	0.000	0.000
22	A	104	SER	0	0.006	-0.012	17.659	-0.566	-0.566	0.000	0.000	0.000	0.000
23	A	105	ILE	0	0.070	0.021	16.966	-0.609	-0.609	0.000	0.000	0.000	0.000
24	A	106	ASP	-1	-0.825	-0.894	19.173	-24.445	-24.445	0.000	0.000	0.000	0.000
25	A	107	THR	0	-0.023	-0.017	19.750	0.378	0.378	0.000	0.000	0.000	0.000
26	A	108	PHE	0	0.067	0.025	12.458	0.273	0.273	0.000	0.000	0.000	0.000
27	A	109	ILE	0	0.042	0.024	17.611	-0.591	-0.591	0.000	0.000	0.000	0.000
28	A	110	LYS	1	0.837	0.907	19.782	24.054	24.054	0.000	0.000	0.000	0.000
29	A	111	GLU	-1	-0.779	-0.848	17.717	-29.600	-29.600	0.000	0.000	0.000	0.000
30	A	112	VAL	0	0.018	0.000	15.140	0.054	0.054	0.000	0.000	0.000	0.000
31	A	113	LEU	0	0.007	0.022	17.927	-0.168	-0.168	0.000	0.000	0.000	0.000
32	A	114	THR	0	-0.070	-0.071	21.409	1.143	1.143	0.000	0.000	0.000	0.000
33	A	115	ASN	0	0.024	0.012	19.656	1.106	1.106	0.000	0.000	0.000	0.000
34	A	116	PRO	0	-0.007	-0.018	21.624	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	117	LYS	1	0.893	0.970	20.168	29.113	29.113	0.000	0.000	0.000	0.000
36	A	118	TYR	0	0.005	-0.026	16.368	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	119	GLY	0	0.004	0.028	17.770	-1.603	-1.603	0.000	0.000	0.000	0.000
38	A	120	TYR	0	-0.015	-0.006	18.087	0.306	0.306	0.000	0.000	0.000	0.000
39	A	121	TYR	0	-0.038	-0.040	20.333	1.246	1.246	0.000	0.000	0.000	0.000
40	A	122	MET	0	-0.096	-0.030	23.289	1.886	1.886	0.000	0.000	0.000	0.000
41	A	123	ASN	0	-0.045	-0.053	23.077	-1.633	-1.633	0.000	0.000	0.000	0.000
42	A	124	LYS	1	0.861	0.958	18.813	29.225	29.225	0.000	0.000	0.000	0.000
43	A	125	ASP	-1	-0.898	-0.951	22.755	-22.625	-22.625	0.000	0.000	0.000	0.000
44	A	126	VAL	0	-0.102	-0.058	23.092	-0.709	-0.709	0.000	0.000	0.000	0.000
45	A	127	PHE	0	0.046	0.027	16.603	-0.558	-0.558	0.000	0.000	0.000	0.000
46	A	128	GLY	0	0.027	0.028	22.242	0.466	0.466	0.000	0.000	0.000	0.000
47	A	129	LYS	1	0.839	0.925	22.871	24.257	24.257	0.000	0.000	0.000	0.000
48	A	130	GLY	0	-0.006	0.006	26.653	0.747	0.747	0.000	0.000	0.000	0.000
49	A	131	GLY	0	-0.030	-0.030	27.332	0.833	0.833	0.000	0.000	0.000	0.000
50	A	132	ASP	-1	-0.814	-0.901	22.909	-26.482	-26.482	0.000	0.000	0.000	0.000
51	A	133	PHE	0	0.041	0.012	20.521	0.390	0.390	0.000	0.000	0.000	0.000
52	A	134	ILE	0	-0.062	-0.024	26.522	0.579	0.579	0.000	0.000	0.000	0.000
53	A	135	THR	0	0.067	0.038	29.943	0.227	0.227	0.000	0.000	0.000	0.000
54	A	136	ALA	0	0.023	-0.006	31.763	0.478	0.478	0.000	0.000	0.000	0.000
55	A	137	PRO	0	-0.057	-0.047	34.846	0.465	0.465	0.000	0.000	0.000	0.000
56	A	138	GLU	-1	-0.843	-0.894	32.800	-17.489	-17.489	0.000	0.000	0.000	0.000
57	A	139	VAL	0	-0.040	0.000	33.515	0.108	0.108	0.000	0.000	0.000	0.000
58	A	140	SER	0	0.006	-0.009	36.025	0.545	0.545	0.000	0.000	0.000	0.000
59	A	141	GLN	0	0.024	0.012	39.848	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	142	LEU	0	-0.021	-0.017	42.792	0.260	0.260	0.000	0.000	0.000	0.000
61	A	143	PHE	0	0.036	0.025	38.339	0.260	0.260	0.000	0.000	0.000	0.000
62	A	144	GLY	0	0.066	0.016	41.680	0.125	0.125	0.000	0.000	0.000	0.000
63	A	145	GLU	-1	-0.793	-0.872	42.979	-12.828	-12.828	0.000	0.000	0.000	0.000
64	A	146	MET	0	-0.047	0.005	44.320	0.373	0.373	0.000	0.000	0.000	0.000
65	A	147	ILE	0	0.043	0.023	41.407	0.210	0.210	0.000	0.000	0.000	0.000
66	A	148	GLY	0	0.035	0.020	44.913	0.168	0.168	0.000	0.000	0.000	0.000
67	A	149	ILE	0	-0.022	-0.029	47.790	0.285	0.285	0.000	0.000	0.000	0.000
68	A	150	TRP	0	0.036	0.001	46.543	0.175	0.175	0.000	0.000	0.000	0.000
69	A	151	CYS	0	-0.054	-0.020	46.579	0.081	0.081	0.000	0.000	0.000	0.000
70	A	152	VAL	0	-0.019	-0.005	49.374	0.193	0.193	0.000	0.000	0.000	0.000
71	A	153	ALA	0	0.063	0.024	52.432	0.188	0.188	0.000	0.000	0.000	0.000
72	A	154	THR	0	-0.001	-0.011	49.745	0.158	0.158	0.000	0.000	0.000	0.000
73	A	155	TRP	0	-0.012	-0.015	52.461	0.134	0.134	0.000	0.000	0.000	0.000
74	A	156	GLU	-1	-0.982	-1.005	54.431	-10.904	-10.904	0.000	0.000	0.000	0.000
75	A	157	ALA	0	-0.013	0.000	54.671	0.203	0.203	0.000	0.000	0.000	0.000
76	A	158	MET	0	-0.077	-0.022	52.256	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	159	GLY	0	0.004	0.006	56.400	0.082	0.082	0.000	0.000	0.000	0.000
78	A	160	LYS	1	0.819	0.908	58.427	10.648	10.648	0.000	0.000	0.000	0.000
79	A	161	PRO	0	0.000	0.012	55.677	0.161	0.161	0.000	0.000	0.000	0.000
80	A	162	LYS	1	0.962	0.965	58.037	10.067	10.067	0.000	0.000	0.000	0.000
81	A	163	LYS	1	0.881	0.942	55.522	11.202	11.202	0.000	0.000	0.000	0.000
82	A	164	LEU	0	0.039	0.031	51.215	0.015	0.015	0.000	0.000	0.000	0.000
83	A	165	GLN	0	-0.032	-0.031	48.052	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	166	ILE	0	0.022	0.005	44.882	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	167	VAL	0	0.005	-0.005	40.916	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	168	GLU	-1	-0.849	-0.944	37.953	-16.456	-16.456	0.000	0.000	0.000	0.000
87	A	169	MET	0	-0.051	-0.029	35.573	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	170	GLY	0	0.026	0.022	33.181	-0.288	-0.288	0.000	0.000	0.000	0.000
89	A	171	PRO	0	-0.002	0.004	33.658	-0.279	-0.279	0.000	0.000	0.000	0.000
90	A	172	GLY	0	0.055	0.041	31.967	0.164	0.164	0.000	0.000	0.000	0.000
91	A	173	ARG	1	0.949	0.974	31.938	18.639	18.639	0.000	0.000	0.000	0.000
92	A	174	GLY	0	0.006	0.004	34.875	0.485	0.485	0.000	0.000	0.000	0.000
93	A	175	THR	0	-0.066	-0.067	36.286	0.624	0.624	0.000	0.000	0.000	0.000
94	A	176	LEU	0	0.034	0.031	38.380	0.460	0.460	0.000	0.000	0.000	0.000
95	A	177	MET	0	0.043	0.025	40.090	0.615	0.615	0.000	0.000	0.000	0.000
96	A	178	LYS	1	0.846	0.922	41.830	15.291	15.291	0.000	0.000	0.000	0.000
97	A	179	ASP	-1	-0.781	-0.880	42.009	-14.243	-14.243	0.000	0.000	0.000	0.000
98	A	180	ILE	0	0.020	0.037	43.270	0.449	0.449	0.000	0.000	0.000	0.000
99	A	181	LEU	0	-0.012	0.010	45.975	0.431	0.431	0.000	0.000	0.000	0.000
100	A	182	ARG	1	0.728	0.860	45.273	13.961	13.961	0.000	0.000	0.000	0.000
101	A	183	SER	0	-0.064	-0.052	47.761	0.368	0.368	0.000	0.000	0.000	0.000
102	A	184	THR	0	0.006	-0.025	49.590	0.326	0.326	0.000	0.000	0.000	0.000
103	A	185	LYS	1	0.900	0.953	52.050	11.810	11.810	0.000	0.000	0.000	0.000
104	A	186	VAL	0	-0.044	-0.022	54.376	0.268	0.268	0.000	0.000	0.000	0.000
105	A	187	PHE	0	0.031	0.025	53.551	0.282	0.282	0.000	0.000	0.000	0.000
106	A	188	LYS	1	0.907	0.942	57.318	10.548	10.548	0.000	0.000	0.000	0.000
107	A	189	GLU	-1	-0.821	-0.892	59.030	-10.444	-10.444	0.000	0.000	0.000	0.000
108	A	190	PHE	0	0.056	0.034	50.489	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	191	TYR	0	-0.060	-0.050	51.213	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	192	ASP	-1	-0.896	-0.951	55.420	-10.903	-10.903	0.000	0.000	0.000	0.000
111	A	193	SER	0	-0.131	-0.070	55.772	0.014	0.014	0.000	0.000	0.000	0.000
112	A	194	ILE	0	-0.024	0.002	50.462	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	195	SER	0	-0.072	-0.032	50.753	0.061	0.061	0.000	0.000	0.000	0.000
114	A	196	VAL	0	0.018	0.004	44.306	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	197	HIS	0	-0.016	-0.014	43.737	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	198	LEU	0	-0.003	-0.004	39.390	-0.164	-0.164	0.000	0.000	0.000	0.000
117	A	199	VAL	0	0.014	0.012	35.860	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	200	GLU	-1	-0.758	-0.881	32.479	-20.253	-20.253	0.000	0.000	0.000	0.000
119	A	201	ALA	0	0.033	0.014	30.502	0.307	0.307	0.000	0.000	0.000	0.000
120	A	202	SER	0	0.049	0.024	29.530	0.316	0.316	0.000	0.000	0.000	0.000
121	A	203	PRO	0	0.033	-0.003	30.514	0.604	0.604	0.000	0.000	0.000	0.000
122	A	204	ALA	0	0.063	0.047	29.950	0.688	0.688	0.000	0.000	0.000	0.000
123	A	205	ASN	0	-0.005	-0.004	30.102	0.221	0.221	0.000	0.000	0.000	0.000
124	A	206	LYS	1	0.878	0.950	33.104	18.860	18.860	0.000	0.000	0.000	0.000
125	A	207	LYS	1	0.911	0.969	35.209	18.136	18.136	0.000	0.000	0.000	0.000
126	A	208	THR	0	0.001	-0.009	33.445	0.503	0.503	0.000	0.000	0.000	0.000
127	A	209	GLN	0	-0.018	-0.019	34.699	0.898	0.898	0.000	0.000	0.000	0.000
128	A	210	LYS	1	0.805	0.896	38.316	16.480	16.480	0.000	0.000	0.000	0.000
129	A	211	GLN	0	-0.034	-0.035	37.740	0.055	0.055	0.000	0.000	0.000	0.000
130	A	212	ASN	0	-0.021	0.005	38.524	0.646	0.646	0.000	0.000	0.000	0.000
131	A	213	LEU	0	0.004	0.009	40.966	0.359	0.359	0.000	0.000	0.000	0.000
132	A	214	LEU	0	-0.064	-0.015	43.838	0.399	0.399	0.000	0.000	0.000	0.000
133	A	215	TYR	0	0.003	0.003	46.259	0.028	0.028	0.000	0.000	0.000	0.000
134	A	216	PHE	0	-0.034	-0.027	43.506	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	217	LYS	1	0.943	0.974	49.383	11.837	11.837	0.000	0.000	0.000	0.000
136	A	218	ASP	-1	-0.882	-0.934	49.865	-12.321	-12.321	0.000	0.000	0.000	0.000
137	A	219	LYS	1	0.947	0.962	48.481	12.809	12.809	0.000	0.000	0.000	0.000
138	A	220	ALA	0	-0.022	-0.009	46.169	-0.277	-0.277	0.000	0.000	0.000	0.000
139	A	221	ILE	0	0.000	0.007	42.991	0.147	0.147	0.000	0.000	0.000	0.000
140	A	222	ASN	0	0.022	0.007	40.232	-0.688	-0.688	0.000	0.000	0.000	0.000
141	A	223	PHE	0	0.029	-0.011	38.585	0.206	0.206	0.000	0.000	0.000	0.000
142	A	224	ASP	-1	-0.863	-0.911	36.696	-17.483	-17.483	0.000	0.000	0.000	0.000
143	A	225	HIS	0	-0.030	-0.012	39.573	0.059	0.059	0.000	0.000	0.000	0.000
144	A	226	LYS	1	0.890	0.943	42.620	14.073	14.073	0.000	0.000	0.000	0.000
145	A	227	THR	0	0.045	0.028	41.685	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	228	ILE	0	0.033	0.022	43.793	0.008	0.008	0.000	0.000	0.000	0.000
147	A	229	GLY	0	-0.010	-0.023	46.968	0.024	0.024	0.000	0.000	0.000	0.000
148	A	230	GLU	-1	-0.939	-0.956	47.859	-11.832	-11.832	0.000	0.000	0.000	0.000
149	A	231	THR	0	0.049	0.025	48.262	-0.227	-0.227	0.000	0.000	0.000	0.000
150	A	232	PRO	0	-0.044	-0.030	48.522	0.305	0.305	0.000	0.000	0.000	0.000
151	A	233	ASN	0	-0.014	0.009	51.245	0.450	0.450	0.000	0.000	0.000	0.000
152	A	234	GLY	0	0.060	0.030	53.360	0.168	0.168	0.000	0.000	0.000	0.000
153	A	235	ILE	0	0.004	0.014	49.826	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	236	LYS	1	0.962	0.987	50.035	12.356	12.356	0.000	0.000	0.000	0.000
155	A	237	VAL	0	0.018	0.010	43.916	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	238	THR	0	-0.030	-0.017	44.694	0.216	0.216	0.000	0.000	0.000	0.000
157	A	239	TRP	0	-0.009	-0.023	38.628	0.011	0.011	0.000	0.000	0.000	0.000
158	A	240	VAL	0	-0.034	-0.013	39.735	0.226	0.226	0.000	0.000	0.000	0.000
159	A	241	GLY	0	-0.011	-0.002	36.069	-0.401	-0.401	0.000	0.000	0.000	0.000
160	A	242	LYS	1	0.846	0.905	34.560	16.628	16.628	0.000	0.000	0.000	0.000
161	A	243	LEU	0	0.057	0.026	37.045	0.405	0.405	0.000	0.000	0.000	0.000
162	A	244	GLU	-1	-0.803	-0.893	37.328	-16.574	-16.574	0.000	0.000	0.000	0.000
163	A	245	GLU	-1	-0.871	-0.932	38.425	-16.068	-16.068	0.000	0.000	0.000	0.000
164	A	246	VAL	0	-0.016	0.014	41.929	0.284	0.284	0.000	0.000	0.000	0.000
165	A	247	PRO	0	0.022	0.020	44.478	0.072	0.072	0.000	0.000	0.000	0.000
166	A	248	THR	0	-0.004	-0.025	47.602	-0.213	-0.213	0.000	0.000	0.000	0.000
167	A	249	ASP	-1	-0.844	-0.885	49.727	-12.046	-12.046	0.000	0.000	0.000	0.000
168	A	250	ILE	0	-0.024	0.002	51.789	0.292	0.292	0.000	0.000	0.000	0.000
169	A	251	PRO	0	0.024	0.029	51.368	-0.275	-0.275	0.000	0.000	0.000	0.000
170	A	252	THR	0	-0.055	-0.030	46.350	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	253	LEU	0	0.004	0.016	46.921	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	254	PHE	0	-0.013	-0.023	41.829	-0.177	-0.177	0.000	0.000	0.000	0.000
173	A	255	LEU	0	0.018	0.012	40.403	0.037	0.037	0.000	0.000	0.000	0.000
174	A	256	ALA	0	0.006	-0.008	35.755	-0.264	-0.264	0.000	0.000	0.000	0.000
175	A	257	GLN	0	0.027	-0.003	33.818	0.434	0.434	0.000	0.000	0.000	0.000
176	A	258	GLU	-1	-0.797	-0.882	30.019	-20.176	-20.176	0.000	0.000	0.000	0.000
177	A	259	PHE	0	0.043	0.034	30.277	-0.361	-0.361	0.000	0.000	0.000	0.000
178	A	260	PHE	0	0.004	-0.031	29.987	-0.416	-0.416	0.000	0.000	0.000	0.000
179	A	261	ASP	-1	-0.817	-0.848	26.483	-22.971	-22.971	0.000	0.000	0.000	0.000
180	A	262	ALA	0	0.086	0.045	25.229	-1.107	-1.107	0.000	0.000	0.000	0.000
181	A	263	LEU	0	-0.089	-0.024	25.816	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	264	PRO	0	-0.054	-0.023	23.766	-0.558	-0.558	0.000	0.000	0.000	0.000
183	A	265	ILE	0	0.020	0.011	21.552	1.157	1.157	0.000	0.000	0.000	0.000
184	A	266	HIS	1	0.788	0.887	22.859	23.352	23.352	0.000	0.000	0.000	0.000
185	A	267	VAL	0	0.054	0.026	20.513	0.462	0.462	0.000	0.000	0.000	0.000
186	A	268	PHE	0	0.013	0.009	22.614	-0.433	-0.433	0.000	0.000	0.000	0.000
187	A	269	ARG	1	0.878	0.939	18.667	29.240	29.240	0.000	0.000	0.000	0.000
188	A	270	PHE	0	0.014	0.034	24.505	0.250	0.250	0.000	0.000	0.000	0.000
189	A	271	SER	0	-0.011	-0.009	25.422	-0.718	-0.718	0.000	0.000	0.000	0.000
190	A	272	ARG	1	1.009	0.980	27.280	20.762	20.762	0.000	0.000	0.000	0.000
191	A	273	GLU	-1	-0.975	-0.987	25.203	-23.111	-23.111	0.000	0.000	0.000	0.000
192	A	274	LYS	1	0.880	0.941	24.247	24.319	24.319	0.000	0.000	0.000	0.000
193	A	275	ASN	0	-0.048	-0.016	29.928	0.322	0.322	0.000	0.000	0.000	0.000
194	A	276	ASP	-1	-0.788	-0.882	30.284	-18.596	-18.596	0.000	0.000	0.000	0.000
195	A	277	TRP	0	-0.017	-0.012	27.222	-1.116	-1.116	0.000	0.000	0.000	0.000
196	A	278	CYS	0	-0.082	-0.026	23.290	0.281	0.281	0.000	0.000	0.000	0.000
197	A	279	GLU	-1	-0.756	-0.851	21.974	-25.008	-25.008	0.000	0.000	0.000	0.000
198	A	280	VAL	0	-0.031	-0.028	17.182	-0.759	-0.759	0.000	0.000	0.000	0.000
199	A	281	LEU	0	-0.063	-0.024	17.397	0.714	0.714	0.000	0.000	0.000	0.000
200	A	282	VAL	0	0.001	0.000	11.802	-1.526	-1.526	0.000	0.000	0.000	0.000
201	A	283	ASP	-1	-0.827	-0.916	11.891	-38.383	-38.383	0.000	0.000	0.000	0.000
202	A	284	GLU	-1	-0.820	-0.924	8.675	-50.835	-50.835	0.000	0.000	0.000	0.000
205	A	287	THR	0	-0.080	-0.060	6.115	6.072	6.072	0.000	0.000	0.000	0.000
207	A	289	HIS	0	-0.072	-0.066	5.135	-1.827	-1.827	0.000	0.000	0.000	0.000
213	A	295	ARG	1	0.860	0.913	7.139	44.631	44.631	0.000	0.000	0.000	0.000
214	A	296	PHE	0	0.042	0.016	9.344	4.027	4.027	0.000	0.000	0.000	0.000
215	A	297	VAL	0	-0.034	-0.012	12.909	-0.187	-0.187	0.000	0.000	0.000	0.000
216	A	298	GLN	0	0.010	-0.005	15.416	2.287	2.287	0.000	0.000	0.000	0.000
217	A	299	SER	0	-0.006	-0.013	19.244	-0.475	-0.475	0.000	0.000	0.000	0.000
218	A	300	LYS	1	0.932	0.958	18.889	29.283	29.283	0.000	0.000	0.000	0.000
219	A	301	GLY	0	0.064	0.036	23.769	0.899	0.899	0.000	0.000	0.000	0.000
220	A	302	PRO	0	0.035	0.031	25.659	-0.960	-0.960	0.000	0.000	0.000	0.000
221	A	303	THR	0	-0.004	-0.003	23.712	0.469	0.469	0.000	0.000	0.000	0.000
222	A	304	LEU	0	0.056	0.008	26.938	0.624	0.624	0.000	0.000	0.000	0.000
223	A	305	MET	0	0.003	0.014	26.846	0.843	0.843	0.000	0.000	0.000	0.000
224	A	306	THR	0	-0.009	-0.029	26.598	0.201	0.201	0.000	0.000	0.000	0.000
225	A	307	THR	0	-0.042	-0.021	28.981	0.599	0.599	0.000	0.000	0.000	0.000
226	A	308	ALA	0	-0.021	-0.007	32.046	0.542	0.542	0.000	0.000	0.000	0.000
227	A	309	VAL	0	-0.006	-0.007	29.668	0.467	0.467	0.000	0.000	0.000	0.000
228	A	310	LYS	1	0.875	0.928	32.566	18.469	18.469	0.000	0.000	0.000	0.000
229	A	311	HIS	0	-0.024	-0.016	33.912	0.223	0.223	0.000	0.000	0.000	0.000
230	A	312	LEU	0	-0.001	0.001	33.331	0.222	0.222	0.000	0.000	0.000	0.000
231	A	313	LEU	0	-0.068	-0.016	29.260	-0.410	-0.410	0.000	0.000	0.000	0.000
232	A	314	PRO	0	-0.014	-0.002	31.370	0.461	0.461	0.000	0.000	0.000	0.000
233	A	315	GLU	-1	-0.880	-0.950	33.938	-15.908	-15.908	0.000	0.000	0.000	0.000
234	A	316	PHE	0	-0.042	-0.016	33.290	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	317	GLY	0	0.037	0.010	31.964	-0.584	-0.584	0.000	0.000	0.000	0.000
236	A	318	LEU	0	-0.051	-0.026	30.675	0.092	0.092	0.000	0.000	0.000	0.000
237	A	319	ASP	-1	-0.845	-0.946	27.526	-23.107	-23.107	0.000	0.000	0.000	0.000
238	A	320	GLY	0	-0.005	0.011	24.232	-0.297	-0.297	0.000	0.000	0.000	0.000
239	A	321	TYR	0	0.020	0.011	24.129	-0.928	-0.928	0.000	0.000	0.000	0.000
240	A	322	GLN	0	-0.002	-0.008	20.235	-0.905	-0.905	0.000	0.000	0.000	0.000
241	A	323	VAL	0	-0.031	-0.016	25.080	0.671	0.671	0.000	0.000	0.000	0.000
242	A	324	GLU	-1	-0.694	-0.817	22.224	-28.050	-28.050	0.000	0.000	0.000	0.000
243	A	325	LEU	0	0.037	0.006	25.582	0.939	0.939	0.000	0.000	0.000	0.000
244	A	326	GLY	0	0.053	0.044	27.324	-0.509	-0.509	0.000	0.000	0.000	0.000
245	A	327	LEU	0	-0.011	-0.023	28.598	0.682	0.682	0.000	0.000	0.000	0.000
246	A	328	ALA	0	0.023	0.019	29.049	0.693	0.693	0.000	0.000	0.000	0.000
247	A	329	GLY	0	0.093	0.038	30.749	0.568	0.568	0.000	0.000	0.000	0.000
248	A	330	LEU	0	-0.025	0.007	32.609	0.661	0.661	0.000	0.000	0.000	0.000
249	A	331	ALA	0	0.035	0.017	34.087	0.613	0.613	0.000	0.000	0.000	0.000
250	A	332	ILE	0	-0.014	-0.009	32.987	0.594	0.594	0.000	0.000	0.000	0.000
251	A	333	SER	0	0.005	-0.018	36.315	0.527	0.527	0.000	0.000	0.000	0.000
252	A	334	GLN	0	0.013	0.002	38.529	0.311	0.311	0.000	0.000	0.000	0.000
253	A	335	GLN	0	-0.066	-0.040	37.350	0.720	0.720	0.000	0.000	0.000	0.000
254	A	336	ILE	0	-0.012	-0.002	39.032	0.414	0.414	0.000	0.000	0.000	0.000
255	A	337	ALA	0	0.028	0.019	42.576	0.399	0.399	0.000	0.000	0.000	0.000
256	A	338	ASN	0	0.032	0.002	43.708	0.585	0.585	0.000	0.000	0.000	0.000
257	A	339	ARG	1	0.778	0.881	42.966	14.822	14.822	0.000	0.000	0.000	0.000
258	A	340	ILE	0	-0.036	0.003	45.725	0.321	0.321	0.000	0.000	0.000	0.000
259	A	341	ASP	-1	-0.845	-0.927	48.553	-12.145	-12.145	0.000	0.000	0.000	0.000
260	A	342	LYS	1	0.821	0.887	49.944	12.650	12.650	0.000	0.000	0.000	0.000
261	A	343	SER	0	-0.013	-0.016	50.852	0.273	0.273	0.000	0.000	0.000	0.000
262	A	344	GLY	0	0.035	0.037	52.126	0.173	0.173	0.000	0.000	0.000	0.000
263	A	345	GLY	0	0.014	-0.030	49.461	-0.124	-0.124	0.000	0.000	0.000	0.000
264	A	346	ALA	0	-0.005	0.000	47.691	0.099	0.099	0.000	0.000	0.000	0.000
265	A	347	ALA	0	-0.021	-0.010	42.291	-0.114	-0.114	0.000	0.000	0.000	0.000
266	A	348	LEU	0	0.009	0.024	41.356	0.114	0.114	0.000	0.000	0.000	0.000
267	A	349	ILE	0	-0.038	-0.013	35.999	-0.255	-0.255	0.000	0.000	0.000	0.000
268	A	350	ILE	0	0.006	0.004	35.809	0.177	0.177	0.000	0.000	0.000	0.000
269	A	351	ASP	0	-0.043	-0.092	29.848	-0.346	-0.346	0.000	0.000	0.000	0.000
270	A	352	TYR	0	0.049	0.053	24.826	0.841	0.841	0.000	0.000	0.000	0.000
271	A	353	GLY	0	0.044	0.014	30.176	-0.596	-0.596	0.000	0.000	0.000	0.000
272	A	354	TYR	0	-0.056	-0.026	27.890	0.846	0.846	0.000	0.000	0.000	0.000
273	A	355	ASP	-1	-0.755	-0.844	33.727	-15.960	-15.960	0.000	0.000	0.000	0.000
274	A	356	LYS	1	0.905	0.948	31.826	20.152	20.152	0.000	0.000	0.000	0.000
275	A	357	ILE	0	0.069	0.050	29.982	-0.460	-0.460	0.000	0.000	0.000	0.000
276	A	358	VAL	0	-0.035	-0.003	26.273	0.014	0.014	0.000	0.000	0.000	0.000
277	A	359	LYS	1	0.906	0.952	25.926	21.049	21.049	0.000	0.000	0.000	0.000
278	A	360	SER	0	-0.049	-0.038	20.646	-1.065	-1.065	0.000	0.000	0.000	0.000
279	A	361	SER	0	-0.113	-0.073	22.463	0.937	0.937	0.000	0.000	0.000	0.000
280	A	362	LEU	0	-0.009	0.000	17.752	0.114	0.114	0.000	0.000	0.000	0.000
281	A	363	GLN	0	-0.006	-0.003	17.908	-1.492	-1.492	0.000	0.000	0.000	0.000
282	A	364	ALA	0	0.015	-0.001	14.190	0.610	0.610	0.000	0.000	0.000	0.000
283	A	365	ILE	0	-0.022	-0.004	15.604	-0.594	-0.594	0.000	0.000	0.000	0.000
284	A	366	ARG	1	0.835	0.894	8.685	52.561	52.561	0.000	0.000	0.000	0.000
285	A	367	ASP	-1	-0.863	-0.932	15.334	-35.400	-35.400	0.000	0.000	0.000	0.000
286	A	368	HIS	0	-0.135	-0.076	17.440	1.285	1.285	0.000	0.000	0.000	0.000
287	A	369	GLU	-1	-0.927	-0.943	13.746	-36.852	-36.852	0.000	0.000	0.000	0.000
288	A	370	PHE	0	-0.039	-0.029	15.314	-0.265	-0.265	0.000	0.000	0.000	0.000
289	A	371	VAL	0	-0.024	-0.011	10.519	-2.179	-2.179	0.000	0.000	0.000	0.000
290	A	372	ASP	-1	-0.812	-0.887	8.697	-56.586	-56.586	0.000	0.000	0.000	0.000
291	A	373	ILE	0	-0.044	-0.036	10.826	-1.247	-1.247	0.000	0.000	0.000	0.000
292	A	374	LEU	0	-0.059	-0.029	8.219	1.670	1.670	0.000	0.000	0.000	0.000
293	A	375	ASP	-1	-0.788	-0.866	6.414	-83.362	-83.362	0.000	0.000	0.000	0.000
294	A	376	LYS	1	0.839	0.934	5.692	83.799	83.799	0.000	0.000	0.000	0.000
295	A	377	PRO	0	0.049	0.037	9.347	5.369	5.369	0.000	0.000	0.000	0.000
296	A	378	GLY	0	0.008	0.004	12.583	0.210	0.210	0.000	0.000	0.000	0.000
297	A	379	THR	0	-0.087	-0.058	12.142	1.564	1.564	0.000	0.000	0.000	0.000
298	A	380	ALA	0	-0.009	-0.003	13.580	0.462	0.462	0.000	0.000	0.000	0.000
299	A	381	ASP	-1	-0.815	-0.893	15.620	-27.699	-27.699	0.000	0.000	0.000	0.000
300	A	382	LEU	0	-0.044	-0.031	15.864	-1.621	-1.621	0.000	0.000	0.000	0.000
301	A	383	SER	0	0.021	0.027	19.700	1.153	1.153	0.000	0.000	0.000	0.000
302	A	384	VAL	0	-0.015	-0.013	21.864	-1.170	-1.170	0.000	0.000	0.000	0.000
303	A	385	TRP	0	-0.007	-0.008	24.276	1.540	1.540	0.000	0.000	0.000	0.000
304	A	386	VAL	0	-0.006	-0.007	27.391	0.009	0.009	0.000	0.000	0.000	0.000
305	A	387	ASP	-1	-0.781	-0.864	30.554	-18.628	-18.628	0.000	0.000	0.000	0.000
306	A	388	PHE	0	0.040	-0.001	32.274	0.285	0.285	0.000	0.000	0.000	0.000
307	A	389	GLN	0	-0.054	-0.014	35.536	0.511	0.511	0.000	0.000	0.000	0.000
308	A	390	THR	0	-0.011	-0.046	33.571	0.599	0.599	0.000	0.000	0.000	0.000
309	A	391	ILE	0	-0.020	0.007	33.791	0.312	0.312	0.000	0.000	0.000	0.000
310	A	392	ARG	1	0.791	0.866	37.011	15.789	15.789	0.000	0.000	0.000	0.000
311	A	393	LYS	1	0.837	0.905	38.689	15.818	15.818	0.000	0.000	0.000	0.000
312	A	394	THR	0	-0.022	-0.032	37.131	0.256	0.256	0.000	0.000	0.000	0.000
313	A	395	VAL	0	-0.020	-0.012	39.701	0.239	0.239	0.000	0.000	0.000	0.000
314	A	396	LYS	1	0.810	0.893	42.425	14.225	14.225	0.000	0.000	0.000	0.000
315	A	397	LEU	0	-0.040	-0.020	40.650	0.375	0.375	0.000	0.000	0.000	0.000
316	A	398	LEU	0	-0.050	-0.018	42.639	0.093	0.093	0.000	0.000	0.000	0.000
317	A	399	LYS	1	0.889	0.952	45.652	13.290	13.290	0.000	0.000	0.000	0.000
318	A	400	ASN	0	0.054	0.063	47.404	0.247	0.247	0.000	0.000	0.000	0.000
319	A	401	LYS	1	0.899	0.944	50.794	11.888	11.888	0.000	0.000	0.000	0.000
320	A	402	SER	0	-0.053	-0.021	46.957	-0.065	-0.065	0.000	0.000	0.000	0.000
321	A	403	THR	0	0.023	-0.001	46.932	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	404	ALA	0	0.011	0.002	42.597	-0.163	-0.163	0.000	0.000	0.000	0.000
323	A	405	ILE	0	-0.004	0.013	44.693	0.063	0.063	0.000	0.000	0.000	0.000
324	A	406	GLY	0	0.025	-0.004	42.787	-0.307	-0.307	0.000	0.000	0.000	0.000
325	A	407	PRO	0	-0.062	-0.023	38.733	0.134	0.134	0.000	0.000	0.000	0.000
326	A	408	VAL	0	0.016	0.012	40.706	0.100	0.100	0.000	0.000	0.000	0.000
327	A	409	ASP	-1	-0.796	-0.902	38.573	-16.790	-16.790	0.000	0.000	0.000	0.000
328	A	410	GLN	0	-0.043	-0.036	35.901	0.293	0.293	0.000	0.000	0.000	0.000
329	A	411	GLY	0	0.018	-0.007	39.338	0.341	0.341	0.000	0.000	0.000	0.000
330	A	412	ILE	0	-0.065	-0.020	41.183	0.402	0.402	0.000	0.000	0.000	0.000
331	A	413	PHE	0	0.039	0.027	42.226	0.314	0.314	0.000	0.000	0.000	0.000
332	A	414	LEU	0	-0.001	-0.013	40.114	0.344	0.344	0.000	0.000	0.000	0.000
333	A	415	LYS	1	0.844	0.913	44.310	14.021	14.021	0.000	0.000	0.000	0.000
334	A	416	GLU	-1	-0.812	-0.863	47.082	-12.642	-12.642	0.000	0.000	0.000	0.000
335	A	417	MET	0	-0.053	-0.006	46.383	0.295	0.295	0.000	0.000	0.000	0.000
336	A	418	GLY	0	0.001	0.009	48.855	0.186	0.186	0.000	0.000	0.000	0.000
337	A	419	ILE	0	0.007	-0.023	43.187	0.176	0.176	0.000	0.000	0.000	0.000
338	A	420	GLU	-1	-0.834	-0.914	47.376	-13.085	-13.085	0.000	0.000	0.000	0.000
339	A	421	HIS	0	-0.001	0.003	49.145	0.211	0.211	0.000	0.000	0.000	0.000
340	A	422	ARG	1	0.850	0.925	48.799	12.562	12.562	0.000	0.000	0.000	0.000
341	A	423	LEU	0	0.052	0.026	45.729	0.066	0.066	0.000	0.000	0.000	0.000
342	A	424	ALA	0	0.014	0.008	48.674	0.102	0.102	0.000	0.000	0.000	0.000
343	A	425	GLN	0	-0.040	-0.030	52.157	0.065	0.065	0.000	0.000	0.000	0.000
344	A	426	ILE	0	-0.027	-0.007	47.762	0.230	0.230	0.000	0.000	0.000	0.000
345	A	427	GLY	0	0.061	0.020	50.178	0.061	0.061	0.000	0.000	0.000	0.000
346	A	428	ARG	1	0.918	0.955	50.923	11.337	11.337	0.000	0.000	0.000	0.000
347	A	429	LYS	1	0.861	0.932	53.229	11.811	11.811	0.000	0.000	0.000	0.000
348	A	430	LEU	0	-0.071	-0.017	47.728	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	431	ASP	-1	-0.879	-0.941	51.992	-11.067	-11.067	0.000	0.000	0.000	0.000
350	A	432	SER	0	-0.121	-0.056	48.289	-0.054	-0.054	0.000	0.000	0.000	0.000
351	A	433	ASN	0	0.013	-0.007	47.834	0.067	0.067	0.000	0.000	0.000	0.000
352	A	434	GLU	-1	-0.812	-0.897	44.124	-13.222	-13.222	0.000	0.000	0.000	0.000
353	A	435	LYS	1	0.991	0.996	44.280	12.681	12.681	0.000	0.000	0.000	0.000
354	A	436	PHE	0	-0.022	-0.004	45.391	-0.124	-0.124	0.000	0.000	0.000	0.000
355	A	437	GLU	-1	-0.888	-0.947	43.041	-13.916	-13.916	0.000	0.000	0.000	0.000
356	A	438	GLU	-1	-0.931	-0.972	40.311	-15.106	-15.106	0.000	0.000	0.000	0.000
357	A	439	LEU	0	-0.040	-0.015	41.044	-0.288	-0.288	0.000	0.000	0.000	0.000
358	A	440	VAL	0	-0.013	-0.011	42.943	-0.150	-0.150	0.000	0.000	0.000	0.000
359	A	441	MET	0	-0.026	-0.011	38.020	-0.345	-0.345	0.000	0.000	0.000	0.000
360	A	442	GLY	0	0.046	0.025	38.115	-0.397	-0.397	0.000	0.000	0.000	0.000
361	A	443	TYR	0	-0.008	-0.020	39.037	-0.193	-0.193	0.000	0.000	0.000	0.000
362	A	444	LYS	1	0.949	0.977	39.151	15.306	15.306	0.000	0.000	0.000	0.000
363	A	445	LYS	1	0.887	0.949	30.546	19.062	19.062	0.000	0.000	0.000	0.000
364	A	446	LEU	0	-0.009	-0.006	35.587	-0.417	-0.417	0.000	0.000	0.000	0.000
365	A	447	VAL	0	-0.007	-0.011	37.920	-0.052	-0.052	0.000	0.000	0.000	0.000
366	A	448	ASP	-1	-0.838	-0.935	37.442	-15.448	-15.448	0.000	0.000	0.000	0.000
367	A	449	PRO	0	-0.032	-0.035	36.619	-0.472	-0.472	0.000	0.000	0.000	0.000
368	A	450	LYS	1	0.915	0.952	33.484	16.871	16.871	0.000	0.000	0.000	0.000
369	A	451	GLU	-1	-0.879	-0.902	32.225	-19.155	-19.155	0.000	0.000	0.000	0.000
370	A	452	MET	0	-0.004	0.005	32.241	-0.465	-0.465	0.000	0.000	0.000	0.000
371	A	453	GLY	0	-0.035	0.015	33.859	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	454	THR	0	0.021	-0.003	35.184	0.353	0.353	0.000	0.000	0.000	0.000
373	A	455	ASN	0	-0.045	-0.023	30.472	-0.333	-0.333	0.000	0.000	0.000	0.000
374	A	456	TYR	0	-0.032	-0.046	29.944	-0.402	-0.402	0.000	0.000	0.000	0.000
375	A	457	LYS	1	0.777	0.895	34.024	18.677	18.677	0.000	0.000	0.000	0.000
376	A	458	VAL	0	0.019	0.011	36.649	-0.370	-0.370	0.000	0.000	0.000	0.000
377	A	459	ILE	0	-0.002	0.008	38.512	0.225	0.225	0.000	0.000	0.000	0.000
378	A	460	THR	0	-0.027	-0.018	40.920	0.048	0.048	0.000	0.000	0.000	0.000
379	A	461	ILE	0	-0.013	-0.004	40.174	-0.031	-0.031	0.000	0.000	0.000	0.000
380	A	462	CYS	0	-0.028	-0.022	44.571	0.026	0.026	0.000	0.000	0.000	0.000
381	A	463	ASP	-1	-0.780	-0.891	48.337	-11.987	-11.987	0.000	0.000	0.000	0.000
382	A	464	LYS	1	0.895	0.933	50.310	12.533	12.533	0.000	0.000	0.000	0.000
383	A	465	ASN	0	-0.112	-0.053	52.835	0.224	0.224	0.000	0.000	0.000	0.000
384	A	466	ILE	0	-0.033	-0.007	53.447	0.196	0.196	0.000	0.000	0.000	0.000
385	A	467	THR	0	0.007	0.000	52.901	-0.237	-0.237	0.000	0.000	0.000	0.000
386	A	468	PRO	0	-0.001	0.000	48.725	0.045	0.045	0.000	0.000	0.000	0.000
387	A	469	ILE	0	0.009	0.009	50.234	0.103	0.103	0.000	0.000	0.000	0.000
388	A	470	GLY	0	0.042	0.006	47.471	-0.288	-0.288	0.000	0.000	0.000	0.000
389	A	471	PHE	0	-0.011	-0.014	43.197	-0.357	-0.357	0.000	0.000	0.000	0.000
390	A	472	SER	0	-0.071	-0.053	47.952	0.068	0.068	0.000	0.000	0.000	0.000
391	A	473	THR	0	-0.016	-0.012	46.635	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	474	SER	0	-0.064	-0.031	45.789	-0.254	-0.254	0.000	0.000	0.000	0.000
393	A	475	LYS	1	0.875	0.926	41.275	15.543	15.543	0.000	0.000	0.000	0.000
394	A	476	THR	0	0.019	0.007	47.247	-0.120	-0.120	0.000	0.000	0.000	0.000
395	A	477	TYR	0	-0.063	-0.066	41.821	-0.115	-0.115	0.000	0.000	0.000	0.000
396	A	478	ASP	-1	-0.835	-0.934	46.558	-12.762	-12.762	0.000	0.000	0.000	0.000
397	A	479	ASP	-1	-0.906	-0.941	43.394	-14.547	-14.547	0.000	0.000	0.000	0.000
398	A	480	GLU	-1	-0.773	-0.841	42.654	-15.159	-15.159	0.000	0.000	0.000	0.000
399	A	481	ASP	-1	-0.855	-0.920	46.213	-13.239	-13.239	0.000	0.000	0.000	0.000
400	A	482	LEU	0	-0.118	-0.057	49.506	0.251	0.251	0.000	0.000	0.000	0.000
401	A	483	MET	-1	-0.928	-0.946	51.149	-11.773	-11.773	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:LYS)