FMO DATABASE

FMODB ID: ZL8LN

Calculation Name: 5ZBQ-A-Xray547

Preferred Name: Lysozyme

Target Type: SINGLE PROTEIN

Ligand Name: n~2~-(diphenylacetyl)-n-[(4-hydroxyphenyl)methyl]-n~5~-(n'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-d-ornithinamide

Ligand 3-letter code: 9AO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ZBQ

Chain ID: A

ChEMBL ID: CHEMBL5206

UniProt ID: P00720

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	464
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8186328.626301
FMO2-HF: Nuclear repulsion	7998305.081036
FMO2-HF: Total energy	-188023.545265
FMO2-MP2: Total energy	-188568.396516

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:18:PHE)

Summations of interaction energy for fragment #1(A:18:PHE)

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.
-22.798	-15.247	2.136	-3.622	-6.065	-0.01

Interaction energy analysis for fragmet #1(A:18:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.914

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	20	GLU	-1	-0.872	-0.929	2.501	-41.864	-34.699	2.089	-3.541	-5.713	-0.011
4	A	21	LYS	0	0.017	0.005	4.199	3.685	4.071	0.047	-0.081	-0.352	0.001
5	A	22	ASN	0	-0.023	-0.025	7.011	4.775	4.775	0.000	0.000	0.000	0.000
6	A	23	ALA	0	-0.027	-0.005	5.895	2.393	2.393	0.000	0.000	0.000	0.000
7	A	24	GLN	0	-0.028	-0.014	7.211	3.504	3.504	0.000	0.000	0.000	0.000
8	A	25	LEU	0	-0.021	0.001	10.334	1.406	1.406	0.000	0.000	0.000	0.000
9	A	26	LEU	0	0.002	0.015	13.047	0.033	0.033	0.000	0.000	0.000	0.000
10	A	27	ALA	0	0.028	0.015	14.565	-0.180	-0.180	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.021	-0.024	16.373	0.703	0.703	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.914	-0.967	19.587	-14.063	-14.063	0.000	0.000	0.000	0.000
13	A	30	ASN	0	-0.023	-0.016	21.742	0.508	0.508	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.849	-0.915	25.332	-11.276	-11.276	0.000	0.000	0.000	0.000
15	A	32	ASP	-1	-0.868	-0.928	27.415	-8.667	-8.667	0.000	0.000	0.000	0.000
16	A	33	CYS	0	0.011	0.001	25.470	0.244	0.244	0.000	0.000	0.000	0.000
17	A	34	HIS	1	0.794	0.892	31.472	9.147	9.147	0.000	0.000	0.000	0.000
18	A	35	LEU	0	0.044	0.026	33.677	0.238	0.238	0.000	0.000	0.000	0.000
19	A	36	PRO	0	0.025	0.003	36.931	0.060	0.060	0.000	0.000	0.000	0.000
20	A	37	LEU	0	0.073	0.029	40.321	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	38	ALA	0	0.020	0.016	42.116	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	39	MET	0	0.004	0.011	40.116	0.078	0.078	0.000	0.000	0.000	0.000
23	A	40	ILE	0	0.049	0.029	37.260	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	41	PHE	0	0.009	0.003	39.822	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	42	THR	0	-0.009	-0.022	43.046	0.097	0.097	0.000	0.000	0.000	0.000
26	A	43	LEU	0	0.004	0.001	36.528	0.028	0.028	0.000	0.000	0.000	0.000
27	A	44	ALA	0	0.007	0.001	40.422	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	45	LEU	0	-0.039	-0.010	41.468	0.042	0.042	0.000	0.000	0.000	0.000
29	A	46	ALA	0	-0.008	0.002	41.464	0.065	0.065	0.000	0.000	0.000	0.000
30	A	47	TYR	0	0.038	-0.022	33.968	0.028	0.028	0.000	0.000	0.000	0.000
31	A	48	GLY	0	0.007	0.008	40.467	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	49	ALA	0	-0.023	-0.010	43.396	0.092	0.092	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.015	-0.005	39.754	0.092	0.092	0.000	0.000	0.000	0.000
34	A	51	ILE	0	0.019	0.024	38.843	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	52	ILE	0	0.008	0.007	42.455	0.062	0.062	0.000	0.000	0.000	0.000
36	A	53	LEU	0	-0.011	0.014	45.841	0.132	0.132	0.000	0.000	0.000	0.000
37	A	54	GLY	0	0.027	0.017	43.073	0.083	0.083	0.000	0.000	0.000	0.000
38	A	55	VAL	0	-0.011	-0.018	43.183	0.008	0.008	0.000	0.000	0.000	0.000
39	A	56	SER	0	-0.051	-0.049	45.307	0.129	0.129	0.000	0.000	0.000	0.000
40	A	57	GLY	0	0.043	0.015	48.276	0.127	0.127	0.000	0.000	0.000	0.000
41	A	58	ASN	0	0.001	-0.017	43.357	0.217	0.217	0.000	0.000	0.000	0.000
42	A	59	LEU	0	0.009	0.012	46.887	0.067	0.067	0.000	0.000	0.000	0.000
43	A	60	ALA	0	-0.003	0.006	48.914	0.112	0.112	0.000	0.000	0.000	0.000
44	A	61	LEU	0	-0.014	-0.014	47.514	0.126	0.126	0.000	0.000	0.000	0.000
45	A	62	ILE	0	0.017	0.008	45.241	0.099	0.099	0.000	0.000	0.000	0.000
46	A	63	ILE	0	0.016	0.008	49.819	0.105	0.105	0.000	0.000	0.000	0.000
47	A	64	ILE	0	-0.053	-0.032	53.063	0.161	0.161	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.033	-0.027	50.239	0.119	0.119	0.000	0.000	0.000	0.000
49	A	66	LEU	0	-0.036	-0.015	49.680	0.067	0.067	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.899	0.962	53.882	5.565	5.565	0.000	0.000	0.000	0.000
51	A	68	GLN	0	-0.018	0.008	57.012	0.153	0.153	0.000	0.000	0.000	0.000
52	A	69	LYS	1	0.931	0.963	57.538	5.487	5.487	0.000	0.000	0.000	0.000
53	A	70	GLU	-1	-0.847	-0.911	57.246	-5.507	-5.507	0.000	0.000	0.000	0.000
54	A	71	MET	0	-0.043	-0.031	57.912	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	72	ARG	1	0.909	0.946	56.279	5.302	5.302	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.021	-0.014	53.505	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	74	VAL	0	0.003	0.006	48.881	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	75	THR	0	0.016	-0.011	48.982	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	76	ASN	0	0.068	0.036	48.572	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	77	ILE	0	-0.016	0.004	46.828	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	78	LEU	0	-0.018	-0.010	43.437	-0.141	-0.141	0.000	0.000	0.000	0.000
62	A	79	ILE	0	0.042	0.024	44.066	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	80	VAL	0	0.006	0.022	45.315	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	81	ASN	0	-0.007	-0.002	39.793	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.018	0.010	40.499	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	83	SER	0	0.033	0.006	40.787	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	84	PHE	0	-0.003	0.000	39.588	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	85	SER	0	-0.036	-0.028	36.836	-0.204	-0.204	0.000	0.000	0.000	0.000
69	A	86	ASP	-1	-0.818	-0.909	37.501	-8.156	-8.156	0.000	0.000	0.000	0.000
70	A	87	LEU	0	-0.059	-0.026	39.417	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	88	LEU	0	-0.007	-0.002	35.298	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	89	VAL	0	0.047	0.020	33.709	-0.190	-0.190	0.000	0.000	0.000	0.000
73	A	90	ALA	0	-0.026	-0.016	36.152	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	91	ILE	0	-0.030	-0.008	37.644	0.056	0.056	0.000	0.000	0.000	0.000
75	A	92	MET	0	-0.014	-0.018	32.420	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	93	CYS	0	-0.067	-0.015	30.936	-0.261	-0.261	0.000	0.000	0.000	0.000
77	A	94	LEU	0	-0.021	-0.010	33.127	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	95	PRO	0	0.013	0.002	35.206	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	96	PHE	0	-0.016	-0.002	30.945	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	97	THR	0	0.017	0.000	29.268	-0.326	-0.326	0.000	0.000	0.000	0.000
81	A	98	PHE	0	-0.010	0.010	30.989	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.027	0.002	32.995	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	100	TYR	0	-0.003	0.009	23.084	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	101	THR	0	0.004	-0.007	28.529	-0.249	-0.249	0.000	0.000	0.000	0.000
85	A	102	LEU	0	-0.041	-0.016	29.838	0.188	0.188	0.000	0.000	0.000	0.000
86	A	103	MET	0	-0.090	-0.031	30.606	0.212	0.212	0.000	0.000	0.000	0.000
87	A	104	ASP	-1	-0.838	-0.904	26.576	-11.230	-11.230	0.000	0.000	0.000	0.000
88	A	105	HIS	0	-0.025	-0.031	25.326	-0.568	-0.568	0.000	0.000	0.000	0.000
89	A	106	TRP	0	-0.049	-0.030	24.132	0.586	0.586	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.002	0.003	25.839	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	108	PHE	0	0.000	0.000	27.597	0.425	0.425	0.000	0.000	0.000	0.000
92	A	109	GLY	0	0.056	0.022	26.004	-0.413	-0.413	0.000	0.000	0.000	0.000
93	A	110	GLU	-1	-0.785	-0.920	18.521	-16.667	-16.667	0.000	0.000	0.000	0.000
94	A	111	ALA	0	-0.025	-0.010	23.217	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	112	MET	0	-0.002	-0.002	25.496	0.134	0.134	0.000	0.000	0.000	0.000
96	A	113	CYS	0	-0.094	0.004	20.126	-0.665	-0.665	0.000	0.000	0.000	0.000
97	A	114	LYS	1	0.887	0.920	17.973	16.819	16.819	0.000	0.000	0.000	0.000
98	A	115	LEU	0	-0.024	-0.023	23.787	0.181	0.181	0.000	0.000	0.000	0.000
99	A	116	ASN	0	0.011	0.015	27.219	0.644	0.644	0.000	0.000	0.000	0.000
100	A	117	PRO	0	0.047	0.028	23.663	0.461	0.461	0.000	0.000	0.000	0.000
101	A	118	PHE	0	0.005	0.006	25.688	0.299	0.299	0.000	0.000	0.000	0.000
102	A	119	VAL	0	0.004	-0.015	27.050	0.312	0.312	0.000	0.000	0.000	0.000
103	A	120	GLN	0	0.069	0.022	29.006	0.564	0.564	0.000	0.000	0.000	0.000
104	A	121	CYS	0	-0.023	0.017	26.646	0.247	0.247	0.000	0.000	0.000	0.000
105	A	122	VAL	0	0.003	0.015	28.697	0.295	0.295	0.000	0.000	0.000	0.000
106	A	123	SER	0	-0.005	-0.016	31.193	0.331	0.331	0.000	0.000	0.000	0.000
107	A	124	ILE	0	0.040	0.030	29.775	0.321	0.321	0.000	0.000	0.000	0.000
108	A	125	THR	0	0.005	-0.013	30.348	0.258	0.258	0.000	0.000	0.000	0.000
109	A	126	VAL	0	0.002	-0.016	32.953	0.264	0.264	0.000	0.000	0.000	0.000
110	A	127	SER	0	0.026	0.036	36.126	0.394	0.394	0.000	0.000	0.000	0.000
111	A	128	ILE	0	-0.016	-0.002	33.930	0.309	0.309	0.000	0.000	0.000	0.000
112	A	129	TRP	0	0.015	-0.004	32.776	0.426	0.426	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.026	-0.026	37.697	0.259	0.259	0.000	0.000	0.000	0.000
114	A	131	LEU	0	-0.009	-0.005	39.966	0.268	0.268	0.000	0.000	0.000	0.000
115	A	132	VAL	0	-0.020	0.005	37.761	0.223	0.223	0.000	0.000	0.000	0.000
116	A	133	LEU	0	-0.011	-0.004	41.059	0.235	0.235	0.000	0.000	0.000	0.000
117	A	134	ILE	0	0.017	0.005	43.403	0.234	0.234	0.000	0.000	0.000	0.000
118	A	135	ALA	0	-0.003	0.007	43.807	0.203	0.203	0.000	0.000	0.000	0.000
119	A	136	VAL	0	-0.001	-0.007	43.774	0.184	0.184	0.000	0.000	0.000	0.000
120	A	137	GLU	-1	-0.851	-0.917	46.558	-5.887	-5.887	0.000	0.000	0.000	0.000
121	A	138	ARG	1	0.841	0.903	49.162	6.139	6.139	0.000	0.000	0.000	0.000
122	A	139	HIS	0	0.098	0.069	48.630	0.147	0.147	0.000	0.000	0.000	0.000
123	A	140	GLN	0	-0.043	-0.026	50.177	0.222	0.222	0.000	0.000	0.000	0.000
124	A	141	LEU	0	-0.004	-0.006	52.100	0.138	0.138	0.000	0.000	0.000	0.000
125	A	142	ILE	0	-0.006	0.007	54.037	0.129	0.129	0.000	0.000	0.000	0.000
126	A	143	ILE	0	-0.091	-0.048	51.998	0.124	0.124	0.000	0.000	0.000	0.000
127	A	144	ASN	0	-0.053	-0.023	52.154	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	145	PRO	0	0.067	0.040	55.416	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	146	ARG	1	0.836	0.890	58.040	4.978	4.978	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.035	0.016	56.221	0.041	0.041	0.000	0.000	0.000	0.000
131	A	148	TRP	0	-0.060	-0.030	56.052	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	149	ARG	1	1.004	1.002	49.294	6.133	6.133	0.000	0.000	0.000	0.000
133	A	150	PRO	0	-0.027	0.012	50.910	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	151	ASN	0	0.022	-0.010	50.983	0.158	0.158	0.000	0.000	0.000	0.000
135	A	152	ASN	0	0.090	0.045	50.471	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	153	ARG	1	0.993	0.987	49.583	5.853	5.853	0.000	0.000	0.000	0.000
137	A	154	HIS	0	-0.018	-0.008	47.552	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	155	ALA	0	0.039	0.028	45.788	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	156	TYR	0	0.005	-0.009	44.874	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	157	VAL	0	0.018	0.020	42.666	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	158	GLY	0	0.001	-0.002	41.637	-0.196	-0.196	0.000	0.000	0.000	0.000
142	A	159	ILE	0	0.017	0.007	40.182	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	160	ALA	0	0.012	0.011	39.251	-0.218	-0.218	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.002	-0.006	36.655	-0.245	-0.245	0.000	0.000	0.000	0.000
145	A	162	ILE	0	-0.020	-0.002	35.601	-0.265	-0.265	0.000	0.000	0.000	0.000
146	A	163	TRP	0	0.023	-0.008	34.615	-0.356	-0.356	0.000	0.000	0.000	0.000
147	A	164	VAL	0	-0.011	0.005	32.904	-0.319	-0.319	0.000	0.000	0.000	0.000
148	A	165	LEU	0	0.010	0.000	31.102	-0.367	-0.367	0.000	0.000	0.000	0.000
149	A	166	ALA	0	0.014	0.034	29.908	-0.370	-0.370	0.000	0.000	0.000	0.000
150	A	167	VAL	0	0.002	0.015	29.081	-0.377	-0.377	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.014	-0.011	27.230	-0.478	-0.478	0.000	0.000	0.000	0.000
152	A	169	SER	0	-0.030	-0.032	25.447	-0.481	-0.481	0.000	0.000	0.000	0.000
153	A	170	SER	0	0.063	0.022	24.798	-0.349	-0.349	0.000	0.000	0.000	0.000
154	A	171	LEU	0	-0.018	-0.011	23.405	-0.361	-0.361	0.000	0.000	0.000	0.000
155	A	172	PRO	0	-0.018	-0.004	19.002	-0.526	-0.526	0.000	0.000	0.000	0.000
156	A	173	PHE	0	0.088	0.039	19.461	-0.721	-0.721	0.000	0.000	0.000	0.000
157	A	174	LEU	0	-0.032	-0.002	21.343	-0.314	-0.314	0.000	0.000	0.000	0.000
158	A	175	ILE	0	-0.049	-0.021	16.584	-0.276	-0.276	0.000	0.000	0.000	0.000
159	A	176	TYR	0	0.008	-0.020	13.451	-1.037	-1.037	0.000	0.000	0.000	0.000
160	A	177	GLN	0	0.003	0.017	17.015	-0.660	-0.660	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.038	-0.016	14.585	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	179	MET	0	-0.010	-0.008	17.813	0.825	0.825	0.000	0.000	0.000	0.000
163	A	180	THR	0	-0.018	-0.015	14.117	-0.213	-0.213	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.817	-0.917	16.051	-17.991	-17.991	0.000	0.000	0.000	0.000
165	A	182	GLU	0	0.015	0.027	10.525	-0.990	-0.990	0.000	0.000	0.000	0.000
166	A	183	PRO	0	-0.012	-0.008	14.663	0.058	0.058	0.000	0.000	0.000	0.000
167	A	184	PHE	0	-0.013	-0.020	15.737	0.786	0.786	0.000	0.000	0.000	0.000
168	A	185	GLN	0	-0.054	-0.022	13.598	-0.496	-0.496	0.000	0.000	0.000	0.000
169	A	186	ASN	0	0.013	0.019	13.262	-0.136	-0.136	0.000	0.000	0.000	0.000
170	A	187	VAL	0	0.024	0.041	16.970	0.674	0.674	0.000	0.000	0.000	0.000
171	A	188	THR	0	-0.015	-0.020	20.584	0.676	0.676	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.040	-0.013	20.203	-0.338	-0.338	0.000	0.000	0.000	0.000
173	A	190	ASP	-1	-0.952	-0.972	22.690	-12.373	-12.373	0.000	0.000	0.000	0.000
174	A	191	ALA	0	0.045	-0.005	23.917	0.484	0.484	0.000	0.000	0.000	0.000
175	A	192	TYR	0	-0.061	-0.018	24.861	0.122	0.122	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.837	0.898	25.326	11.338	11.338	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.876	-0.920	22.195	-13.420	-13.420	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.899	0.974	22.843	11.891	11.891	0.000	0.000	0.000	0.000
179	A	196	TYR	0	0.037	0.016	18.579	-0.820	-0.820	0.000	0.000	0.000	0.000
180	A	197	VAL	0	-0.007	-0.005	18.962	0.944	0.944	0.000	0.000	0.000	0.000
181	A	199	PHE	0	0.017	-0.005	16.913	0.757	0.757	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.881	-0.938	16.970	-16.853	-16.853	0.000	0.000	0.000	0.000
183	A	201	GLN	0	0.034	0.011	11.906	-1.367	-1.367	0.000	0.000	0.000	0.000
184	A	202	PHE	0	-0.003	-0.012	13.052	-0.698	-0.698	0.000	0.000	0.000	0.000
185	A	203	PRO	0	-0.038	-0.022	9.778	-1.394	-1.394	0.000	0.000	0.000	0.000
186	A	204	SER	0	0.047	0.009	7.788	-2.096	-2.096	0.000	0.000	0.000	0.000
187	A	205	ASP	-1	-0.785	-0.875	8.879	-17.508	-17.508	0.000	0.000	0.000	0.000
188	A	206	SER	0	-0.006	-0.007	10.767	1.755	1.755	0.000	0.000	0.000	0.000
189	A	207	HIS	0	0.008	0.031	10.419	0.610	0.610	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.845	0.920	12.366	19.153	19.153	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.043	0.028	14.996	1.128	1.128	0.000	0.000	0.000	0.000
192	A	210	SER	0	-0.041	-0.028	16.070	1.174	1.174	0.000	0.000	0.000	0.000
193	A	211	TYR	0	-0.072	-0.054	17.753	0.760	0.760	0.000	0.000	0.000	0.000
194	A	212	THR	0	-0.002	-0.018	19.320	0.908	0.908	0.000	0.000	0.000	0.000
195	A	213	THR	0	-0.002	-0.017	20.592	0.867	0.867	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.041	-0.013	22.271	0.663	0.663	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.004	0.000	23.410	0.634	0.634	0.000	0.000	0.000	0.000
198	A	216	LEU	0	0.043	0.026	25.273	0.621	0.621	0.000	0.000	0.000	0.000
199	A	217	VAL	0	-0.027	-0.015	26.921	0.553	0.553	0.000	0.000	0.000	0.000
200	A	218	LEU	0	-0.017	-0.023	27.928	0.474	0.474	0.000	0.000	0.000	0.000
201	A	219	GLN	0	-0.019	-0.040	28.032	0.167	0.167	0.000	0.000	0.000	0.000
202	A	220	TYR	0	0.008	-0.003	30.511	0.285	0.285	0.000	0.000	0.000	0.000
203	A	221	PHE	0	0.036	0.007	29.653	0.402	0.402	0.000	0.000	0.000	0.000
204	A	222	GLY	0	0.020	0.025	32.358	0.307	0.307	0.000	0.000	0.000	0.000
205	A	223	PRO	0	-0.009	-0.007	33.112	0.357	0.357	0.000	0.000	0.000	0.000
206	A	224	LEU	0	0.033	0.026	35.350	0.334	0.334	0.000	0.000	0.000	0.000
207	A	225	CYS	0	-0.032	-0.011	36.164	0.301	0.301	0.000	0.000	0.000	0.000
208	A	226	PHE	0	-0.006	-0.002	38.326	0.290	0.290	0.000	0.000	0.000	0.000
209	A	227	ILE	0	0.031	0.017	39.353	0.290	0.290	0.000	0.000	0.000	0.000
210	A	228	PHE	0	0.031	0.005	39.859	0.275	0.275	0.000	0.000	0.000	0.000
211	A	229	ILE	0	0.007	0.011	40.974	0.255	0.255	0.000	0.000	0.000	0.000
212	A	230	CYS	0	-0.083	-0.038	43.764	0.232	0.232	0.000	0.000	0.000	0.000
213	A	231	TYR	0	0.046	-0.001	45.828	0.270	0.270	0.000	0.000	0.000	0.000
214	A	232	PHE	0	0.025	0.018	47.344	0.193	0.193	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.880	0.914	47.007	6.435	6.435	0.000	0.000	0.000	0.000
216	A	234	ILE	0	-0.032	-0.008	50.105	0.158	0.158	0.000	0.000	0.000	0.000
217	A	235	TYR	0	0.042	0.025	52.000	0.169	0.169	0.000	0.000	0.000	0.000
218	A	236	ILE	0	-0.013	-0.015	51.355	0.147	0.147	0.000	0.000	0.000	0.000
219	A	237	ARG	1	0.826	0.942	54.630	5.641	5.641	0.000	0.000	0.000	0.000
220	A	238	LEU	0	0.011	-0.008	55.944	0.119	0.119	0.000	0.000	0.000	0.000
221	A	239	LYS	1	0.890	0.948	56.031	5.548	5.548	0.000	0.000	0.000	0.000
222	A	240	ARG	1	0.940	0.987	58.993	5.186	5.186	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.830	0.922	60.373	5.159	5.159	0.000	0.000	0.000	0.000
224	A	256	SER	0	0.023	-0.004	61.414	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	257	GLU	-1	-0.818	-0.887	62.104	-4.997	-4.997	0.000	0.000	0.000	0.000
226	A	258	THR	0	0.011	-0.013	57.386	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.990	0.999	56.872	5.094	5.094	0.000	0.000	0.000	0.000
228	A	260	ARG	1	0.925	0.955	56.219	5.186	5.186	0.000	0.000	0.000	0.000
229	A	261	ILE	0	0.048	0.034	52.889	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.010	0.003	51.936	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	263	ILE	0	0.034	0.017	51.112	-0.093	-0.093	0.000	0.000	0.000	0.000
232	A	264	MET	0	0.027	0.051	50.606	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	265	LEU	0	0.002	-0.003	47.905	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.010	0.001	45.994	-0.142	-0.142	0.000	0.000	0.000	0.000
235	A	267	SER	0	-0.011	-0.020	46.187	-0.102	-0.102	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.009	0.019	43.952	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	269	VAL	0	-0.020	-0.005	41.260	-0.173	-0.173	0.000	0.000	0.000	0.000
238	A	270	VAL	0	-0.016	-0.012	41.408	-0.175	-0.175	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.009	0.012	41.954	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	272	PHE	0	0.057	0.021	35.245	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	273	ALA	0	0.012	-0.003	37.378	-0.211	-0.211	0.000	0.000	0.000	0.000
242	A	274	VAL	0	-0.001	-0.002	37.006	-0.202	-0.202	0.000	0.000	0.000	0.000
243	A	275	CYS	0	-0.060	-0.020	37.796	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	276	TRP	0	0.069	0.018	30.662	-0.302	-0.302	0.000	0.000	0.000	0.000
245	A	277	LEU	0	-0.034	0.025	32.705	-0.303	-0.303	0.000	0.000	0.000	0.000
246	A	278	PRO	0	0.005	0.000	32.237	-0.249	-0.249	0.000	0.000	0.000	0.000
247	A	279	LEU	0	0.013	0.009	28.544	-0.227	-0.227	0.000	0.000	0.000	0.000
248	A	280	THR	0	-0.006	-0.015	28.289	-0.437	-0.437	0.000	0.000	0.000	0.000
249	A	281	ILE	0	-0.039	-0.009	27.431	-0.345	-0.345	0.000	0.000	0.000	0.000
250	A	282	PHE	0	0.015	0.002	25.284	-0.242	-0.242	0.000	0.000	0.000	0.000
251	A	283	ASN	0	0.032	0.006	23.971	-0.325	-0.325	0.000	0.000	0.000	0.000
252	A	284	THR	0	0.017	-0.002	22.648	-0.476	-0.476	0.000	0.000	0.000	0.000
253	A	285	VAL	0	-0.039	-0.020	22.396	-0.325	-0.325	0.000	0.000	0.000	0.000
254	A	286	PHE	0	0.040	0.015	19.743	-0.207	-0.207	0.000	0.000	0.000	0.000
255	A	287	ASP	-1	-0.864	-0.899	18.468	-14.462	-14.462	0.000	0.000	0.000	0.000
256	A	288	TRP	0	-0.047	-0.043	17.316	-0.912	-0.912	0.000	0.000	0.000	0.000
257	A	289	ASN	0	-0.090	-0.043	17.661	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	290	HIS	0	-0.009	0.006	14.079	-0.175	-0.175	0.000	0.000	0.000	0.000
259	A	291	GLN	0	0.008	-0.003	11.019	0.512	0.512	0.000	0.000	0.000	0.000
260	A	292	ILE	0	-0.082	-0.032	15.013	0.418	0.418	0.000	0.000	0.000	0.000
261	A	293	ILE	0	0.027	0.022	17.209	-0.252	-0.252	0.000	0.000	0.000	0.000
262	A	294	ALA	0	0.002	0.001	19.737	0.728	0.728	0.000	0.000	0.000	0.000
263	A	295	THR	0	0.010	-0.031	22.061	0.188	0.188	0.000	0.000	0.000	0.000
264	A	297	ASN	0	-0.030	-0.020	28.898	0.068	0.068	0.000	0.000	0.000	0.000
265	A	298	HIS	0	0.036	0.042	24.291	0.100	0.100	0.000	0.000	0.000	0.000
266	A	299	ASN	0	0.058	0.029	26.929	-0.149	-0.149	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.039	-0.012	28.786	0.230	0.230	0.000	0.000	0.000	0.000
268	A	301	LEU	0	-0.008	-0.007	29.024	0.220	0.220	0.000	0.000	0.000	0.000
269	A	302	PHE	0	0.043	0.031	27.168	0.162	0.162	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.016	0.003	29.828	0.205	0.205	0.000	0.000	0.000	0.000
271	A	304	LEU	0	-0.018	-0.002	32.990	0.245	0.245	0.000	0.000	0.000	0.000
272	A	305	CYS	0	-0.046	-0.018	31.137	0.222	0.222	0.000	0.000	0.000	0.000
273	A	306	HIS	0	0.046	0.038	31.013	0.225	0.225	0.000	0.000	0.000	0.000
274	A	307	LEU	0	0.006	0.011	33.005	0.156	0.156	0.000	0.000	0.000	0.000
275	A	308	THR	0	-0.050	-0.044	36.122	0.272	0.272	0.000	0.000	0.000	0.000
276	A	309	ALA	0	0.033	0.016	33.649	0.161	0.161	0.000	0.000	0.000	0.000
277	A	310	MET	0	-0.022	0.002	33.495	0.120	0.120	0.000	0.000	0.000	0.000
278	A	311	ILE	0	0.019	0.039	37.393	0.207	0.207	0.000	0.000	0.000	0.000
279	A	312	SER	0	-0.030	-0.037	37.738	0.182	0.182	0.000	0.000	0.000	0.000
280	A	313	THR	0	-0.022	-0.015	37.868	0.159	0.159	0.000	0.000	0.000	0.000
281	A	314	CYS	0	-0.027	-0.021	40.755	0.161	0.161	0.000	0.000	0.000	0.000
282	A	315	VAL	0	0.022	0.012	43.488	0.203	0.203	0.000	0.000	0.000	0.000
283	A	316	ASN	0	-0.033	-0.009	42.392	0.270	0.270	0.000	0.000	0.000	0.000
284	A	317	PRO	0	0.017	0.007	46.435	0.174	0.174	0.000	0.000	0.000	0.000
285	A	318	ILE	0	0.029	0.025	48.089	0.186	0.186	0.000	0.000	0.000	0.000
286	A	319	PHE	0	0.004	-0.013	46.322	0.184	0.184	0.000	0.000	0.000	0.000
287	A	320	TYR	0	-0.024	-0.046	49.524	0.117	0.117	0.000	0.000	0.000	0.000
288	A	321	GLY	0	-0.011	0.006	53.064	0.129	0.129	0.000	0.000	0.000	0.000
289	A	322	PHE	0	0.042	0.009	54.305	0.132	0.132	0.000	0.000	0.000	0.000
290	A	323	LEU	0	-0.034	-0.007	54.787	0.097	0.097	0.000	0.000	0.000	0.000
291	A	324	ASN	0	-0.019	-0.009	57.028	0.174	0.174	0.000	0.000	0.000	0.000
292	A	325	LYS	1	0.857	0.898	60.300	4.937	4.937	0.000	0.000	0.000	0.000
293	A	326	ASN	0	-0.002	0.009	63.461	0.097	0.097	0.000	0.000	0.000	0.000
294	A	327	PHE	0	0.098	0.058	57.551	0.033	0.033	0.000	0.000	0.000	0.000
295	A	328	GLN	0	0.004	-0.003	58.060	0.045	0.045	0.000	0.000	0.000	0.000
296	A	329	ARG	1	0.859	0.926	62.488	4.744	4.744	0.000	0.000	0.000	0.000
297	A	330	ASP	-1	-0.866	-0.937	64.720	-4.789	-4.789	0.000	0.000	0.000	0.000
298	A	331	LEU	0	-0.037	-0.022	59.267	0.021	0.021	0.000	0.000	0.000	0.000
299	A	332	GLN	0	-0.037	-0.027	63.471	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	333	PHE	0	-0.055	-0.015	65.203	0.074	0.074	0.000	0.000	0.000	0.000
301	A	334	PHE	0	-0.028	0.002	64.378	0.058	0.058	0.000	0.000	0.000	0.000
302	A	335	PHE	0	-0.025	-0.023	61.263	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	336	ASN	0	-0.032	-0.023	64.826	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	337	PHE	-1	-0.969	-0.960	59.226	-4.994	-4.994	0.000	0.000	0.000	0.000
305	A	1001	ASN	0	0.019	-0.024	61.759	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	1002	ILE	0	0.015	0.008	63.702	0.074	0.074	0.000	0.000	0.000	0.000
307	A	1003	PHE	0	-0.015	0.000	65.937	0.074	0.074	0.000	0.000	0.000	0.000
308	A	1004	GLU	-1	-0.840	-0.917	66.130	-4.594	-4.594	0.000	0.000	0.000	0.000
309	A	1005	MET	0	-0.009	0.031	68.723	0.057	0.057	0.000	0.000	0.000	0.000
310	A	1006	LEU	0	0.018	0.011	70.643	0.067	0.067	0.000	0.000	0.000	0.000
311	A	1007	ARG	1	0.815	0.901	68.322	4.623	4.623	0.000	0.000	0.000	0.000
312	A	1008	ILE	0	-0.015	0.000	71.595	0.056	0.056	0.000	0.000	0.000	0.000
313	A	1009	ASP	-1	-0.755	-0.849	74.829	-4.102	-4.102	0.000	0.000	0.000	0.000
314	A	1010	GLU	-1	-0.839	-0.907	76.265	-4.013	-4.013	0.000	0.000	0.000	0.000
315	A	1011	GLY	0	-0.011	0.025	76.753	0.040	0.040	0.000	0.000	0.000	0.000
316	A	1012	LEU	0	-0.010	-0.026	71.654	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	1013	ARG	1	0.882	0.953	75.945	3.915	3.915	0.000	0.000	0.000	0.000
318	A	1014	LEU	0	0.036	0.013	73.455	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	1015	LYS	1	0.964	0.982	77.205	3.811	3.811	0.000	0.000	0.000	0.000
320	A	1016	ILE	0	0.008	0.011	80.703	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	1017	TYR	0	-0.046	-0.013	79.772	0.021	0.021	0.000	0.000	0.000	0.000
322	A	1018	LYS	1	0.932	0.969	84.754	3.467	3.467	0.000	0.000	0.000	0.000
323	A	1019	ASP	-1	-0.805	-0.901	84.343	-3.681	-3.681	0.000	0.000	0.000	0.000
324	A	1020	THR	0	0.001	-0.019	86.032	0.023	0.023	0.000	0.000	0.000	0.000
325	A	1021	GLU	-1	-0.869	-0.938	87.692	-3.538	-3.538	0.000	0.000	0.000	0.000
326	A	1022	GLY	0	-0.003	0.014	89.046	0.045	0.045	0.000	0.000	0.000	0.000
327	A	1023	TYR	0	-0.081	-0.043	86.191	0.006	0.006	0.000	0.000	0.000	0.000
328	A	1024	TYR	0	-0.036	-0.032	84.915	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	1025	THR	0	0.027	0.015	80.115	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	1026	ILE	0	-0.023	-0.018	76.819	0.019	0.019	0.000	0.000	0.000	0.000
331	A	1027	GLY	0	0.022	0.005	74.966	-0.031	-0.031	0.000	0.000	0.000	0.000
332	A	1028	ILE	0	-0.022	-0.014	71.138	0.026	0.026	0.000	0.000	0.000	0.000
333	A	1029	GLY	0	0.077	0.038	74.759	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	1030	HIS	1	0.827	0.907	74.462	4.182	4.182	0.000	0.000	0.000	0.000
335	A	1031	LEU	0	0.009	-0.001	76.986	0.033	0.033	0.000	0.000	0.000	0.000
336	A	1032	LEU	0	-0.076	-0.033	78.487	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	1033	THR	0	0.017	0.001	81.238	0.025	0.025	0.000	0.000	0.000	0.000
338	A	1034	LYS	1	0.900	0.970	84.599	3.660	3.660	0.000	0.000	0.000	0.000
339	A	1035	SER	0	-0.012	0.003	87.433	0.055	0.055	0.000	0.000	0.000	0.000
340	A	1036	PRO	0	0.094	0.018	89.637	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	1037	SER	0	-0.006	0.017	89.863	0.001	0.001	0.000	0.000	0.000	0.000
342	A	1038	LEU	0	0.076	0.031	86.641	-0.044	-0.044	0.000	0.000	0.000	0.000
343	A	1039	ASN	0	0.060	0.015	86.643	-0.072	-0.072	0.000	0.000	0.000	0.000
344	A	1040	ALA	0	0.007	0.027	85.890	-0.041	-0.041	0.000	0.000	0.000	0.000
345	A	1041	ALA	0	0.002	0.001	83.719	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	1042	LYS	1	0.913	0.942	82.110	3.683	3.683	0.000	0.000	0.000	0.000
347	A	1043	SER	0	0.000	0.000	81.189	-0.044	-0.044	0.000	0.000	0.000	0.000
348	A	1044	GLU	-1	-0.879	-0.943	79.787	-3.968	-3.968	0.000	0.000	0.000	0.000
349	A	1045	LEU	0	-0.032	-0.012	76.478	-0.060	-0.060	0.000	0.000	0.000	0.000
350	A	1046	ASP	-1	-0.784	-0.882	76.436	-4.040	-4.040	0.000	0.000	0.000	0.000
351	A	1047	LYS	1	0.861	0.928	75.789	3.866	3.866	0.000	0.000	0.000	0.000
352	A	1048	ALA	0	-0.046	-0.012	73.701	-0.060	-0.060	0.000	0.000	0.000	0.000
353	A	1049	ILE	0	-0.067	-0.038	71.689	-0.070	-0.070	0.000	0.000	0.000	0.000
354	A	1050	GLY	0	0.014	0.026	71.252	-0.065	-0.065	0.000	0.000	0.000	0.000
355	A	1051	ARG	1	0.780	0.865	72.475	4.236	4.236	0.000	0.000	0.000	0.000
356	A	1052	ASN	0	0.040	0.028	74.626	0.045	0.045	0.000	0.000	0.000	0.000
357	A	1053	THR	0	-0.033	-0.053	75.881	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	1054	ASN	0	0.028	0.020	78.224	0.035	0.035	0.000	0.000	0.000	0.000
359	A	1055	GLY	0	-0.056	-0.031	80.882	0.056	0.056	0.000	0.000	0.000	0.000
360	A	1056	VAL	0	-0.055	-0.030	77.931	0.012	0.012	0.000	0.000	0.000	0.000
361	A	1057	ILE	0	0.029	0.017	73.796	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	1058	THR	0	0.027	-0.005	70.547	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	1059	LYS	1	0.932	0.951	64.999	4.784	4.784	0.000	0.000	0.000	0.000
364	A	1060	ASP	-1	-0.857	-0.913	65.180	-4.835	-4.835	0.000	0.000	0.000	0.000
365	A	1061	GLU	-1	-0.702	-0.808	67.545	-4.406	-4.406	0.000	0.000	0.000	0.000
366	A	1062	ALA	0	0.033	0.018	69.921	0.009	0.009	0.000	0.000	0.000	0.000
367	A	1063	GLU	-1	-0.833	-0.900	63.935	-4.908	-4.908	0.000	0.000	0.000	0.000
368	A	1064	LYS	1	0.858	0.934	62.023	4.899	4.899	0.000	0.000	0.000	0.000
369	A	1065	LEU	0	0.070	0.043	67.162	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	1066	PHE	0	0.046	0.026	67.124	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	1067	ASN	0	-0.060	-0.047	64.016	-0.075	-0.075	0.000	0.000	0.000	0.000
372	A	1068	GLN	0	0.062	0.030	66.495	0.006	0.006	0.000	0.000	0.000	0.000
373	A	1069	ASP	-1	-0.806	-0.862	68.368	-4.250	-4.250	0.000	0.000	0.000	0.000
374	A	1070	VAL	0	-0.029	-0.019	65.833	0.015	0.015	0.000	0.000	0.000	0.000
375	A	1071	ASP	-1	-0.916	-0.956	63.958	-4.879	-4.879	0.000	0.000	0.000	0.000
376	A	1072	ALA	0	-0.059	-0.036	66.349	0.000	0.000	0.000	0.000	0.000	0.000
377	A	1073	ALA	0	0.013	0.003	69.697	0.031	0.031	0.000	0.000	0.000	0.000
378	A	1074	VAL	0	-0.026	-0.007	64.541	0.023	0.023	0.000	0.000	0.000	0.000
379	A	1075	ARG	1	0.961	0.977	66.322	4.461	4.461	0.000	0.000	0.000	0.000
380	A	1076	GLY	0	0.037	0.031	67.681	0.021	0.021	0.000	0.000	0.000	0.000
381	A	1077	ILE	0	-0.038	-0.038	68.067	0.035	0.035	0.000	0.000	0.000	0.000
382	A	1078	LEU	0	-0.017	-0.026	63.749	0.007	0.007	0.000	0.000	0.000	0.000
383	A	1079	ARG	1	0.893	0.966	67.894	4.163	4.163	0.000	0.000	0.000	0.000
384	A	1080	ASN	0	-0.014	-0.010	70.571	0.048	0.048	0.000	0.000	0.000	0.000
385	A	1081	ALA	0	0.068	0.026	71.957	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	1082	LYS	1	0.901	0.953	72.705	3.885	3.885	0.000	0.000	0.000	0.000
387	A	1083	LEU	0	-0.056	-0.013	71.601	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	1084	LYS	1	0.912	0.972	63.278	4.718	4.718	0.000	0.000	0.000	0.000
389	A	1085	PRO	0	0.014	0.004	67.039	-0.065	-0.065	0.000	0.000	0.000	0.000
390	A	1086	VAL	0	-0.004	0.010	67.327	-0.036	-0.036	0.000	0.000	0.000	0.000
391	A	1087	TYR	0	0.012	-0.005	63.353	-0.059	-0.059	0.000	0.000	0.000	0.000
392	A	1088	ASP	-1	-0.879	-0.941	63.160	-4.878	-4.878	0.000	0.000	0.000	0.000
393	A	1089	SER	0	-0.036	-0.029	62.454	-0.088	-0.088	0.000	0.000	0.000	0.000
394	A	1090	LEU	0	-0.029	0.001	64.032	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	1091	ASP	-1	-0.776	-0.869	61.859	-4.874	-4.874	0.000	0.000	0.000	0.000
396	A	1092	ALA	0	-0.025	-0.042	60.310	0.051	0.051	0.000	0.000	0.000	0.000
397	A	1093	VAL	0	-0.012	0.014	62.436	0.028	0.028	0.000	0.000	0.000	0.000
398	A	1094	ARG	1	0.866	0.907	65.329	4.693	4.693	0.000	0.000	0.000	0.000
399	A	1095	ARG	1	0.836	0.920	59.949	5.041	5.041	0.000	0.000	0.000	0.000
400	A	1096	ALA	0	0.001	0.008	65.948	0.048	0.048	0.000	0.000	0.000	0.000
401	A	1097	ALA	0	0.030	0.017	67.706	0.059	0.059	0.000	0.000	0.000	0.000
402	A	1098	LEU	0	-0.004	-0.007	69.594	0.068	0.068	0.000	0.000	0.000	0.000
403	A	1099	ILE	0	-0.013	-0.019	66.362	0.042	0.042	0.000	0.000	0.000	0.000
404	A	1100	ASN	0	-0.029	-0.047	70.781	0.102	0.102	0.000	0.000	0.000	0.000
405	A	1101	MET	0	-0.009	0.004	73.362	0.045	0.045	0.000	0.000	0.000	0.000
406	A	1102	VAL	0	-0.025	-0.022	72.296	0.053	0.053	0.000	0.000	0.000	0.000
407	A	1103	PHE	0	-0.016	-0.006	70.794	0.014	0.014	0.000	0.000	0.000	0.000
408	A	1104	GLN	0	0.021	0.038	75.836	0.013	0.013	0.000	0.000	0.000	0.000
409	A	1105	MET	0	-0.052	-0.018	78.725	0.051	0.051	0.000	0.000	0.000	0.000
410	A	1106	GLY	0	0.052	0.038	77.494	0.038	0.038	0.000	0.000	0.000	0.000
411	A	1107	GLU	-1	-0.889	-0.964	74.439	-4.153	-4.153	0.000	0.000	0.000	0.000
412	A	1108	THR	0	0.010	-0.011	76.682	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	1109	GLY	0	0.044	0.029	79.959	0.018	0.018	0.000	0.000	0.000	0.000
414	A	1110	VAL	0	0.051	0.012	75.293	0.021	0.021	0.000	0.000	0.000	0.000
415	A	1111	ALA	0	-0.030	-0.002	77.508	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	1112	GLY	0	0.030	0.017	78.735	0.022	0.022	0.000	0.000	0.000	0.000
417	A	1113	PHE	0	0.005	0.004	78.869	0.035	0.035	0.000	0.000	0.000	0.000
418	A	1114	THR	0	-0.048	-0.041	79.003	-0.043	-0.043	0.000	0.000	0.000	0.000
419	A	1115	ASN	0	0.006	0.006	79.493	-0.051	-0.051	0.000	0.000	0.000	0.000
420	A	1116	SER	0	0.066	0.011	77.842	-0.026	-0.026	0.000	0.000	0.000	0.000
421	A	1117	LEU	0	0.012	0.016	73.917	-0.056	-0.056	0.000	0.000	0.000	0.000
422	A	1118	ARG	1	0.969	0.988	73.705	3.852	3.852	0.000	0.000	0.000	0.000
423	A	1119	MET	0	-0.030	0.003	74.270	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	1120	LEU	0	0.021	0.007	71.465	-0.049	-0.049	0.000	0.000	0.000	0.000
425	A	1121	GLN	0	0.037	0.030	68.265	-0.095	-0.095	0.000	0.000	0.000	0.000
426	A	1122	GLN	0	-0.059	-0.024	69.113	-0.030	-0.030	0.000	0.000	0.000	0.000
427	A	1123	LYS	1	0.953	0.976	63.588	4.756	4.756	0.000	0.000	0.000	0.000
428	A	1124	ARG	1	0.824	0.886	69.667	4.068	4.068	0.000	0.000	0.000	0.000
429	A	1125	TRP	0	0.036	0.006	65.932	0.056	0.056	0.000	0.000	0.000	0.000
430	A	1126	ASP	-1	-0.786	-0.893	73.362	-4.158	-4.158	0.000	0.000	0.000	0.000
431	A	1127	GLU	-1	-0.777	-0.853	76.315	-3.957	-3.957	0.000	0.000	0.000	0.000
432	A	1128	ALA	0	0.010	0.012	75.620	0.058	0.058	0.000	0.000	0.000	0.000
433	A	1129	ALA	0	0.012	0.011	76.735	0.048	0.048	0.000	0.000	0.000	0.000
434	A	1130	VAL	0	0.006	0.013	78.525	0.045	0.045	0.000	0.000	0.000	0.000
435	A	1131	ASN	0	-0.029	-0.019	81.083	0.117	0.117	0.000	0.000	0.000	0.000
436	A	1132	LEU	0	0.016	0.011	76.469	0.039	0.039	0.000	0.000	0.000	0.000
437	A	1133	ALA	0	-0.028	-0.023	81.116	0.029	0.029	0.000	0.000	0.000	0.000
438	A	1134	LYS	1	0.846	0.921	83.297	3.709	3.709	0.000	0.000	0.000	0.000
439	A	1135	SER	0	-0.010	0.001	83.881	0.035	0.035	0.000	0.000	0.000	0.000
440	A	1136	ARG	1	0.996	0.982	85.963	3.390	3.390	0.000	0.000	0.000	0.000
441	A	1137	TRP	0	-0.001	0.000	78.580	0.026	0.026	0.000	0.000	0.000	0.000
442	A	1138	TYR	0	0.067	0.024	82.321	-0.036	-0.036	0.000	0.000	0.000	0.000
443	A	1139	ASN	0	-0.037	-0.030	85.265	0.029	0.029	0.000	0.000	0.000	0.000
444	A	1140	GLN	0	-0.028	0.000	83.815	0.024	0.024	0.000	0.000	0.000	0.000
445	A	1141	THR	0	0.007	-0.012	83.619	-0.018	-0.018	0.000	0.000	0.000	0.000
446	A	1142	PRO	0	0.054	0.043	83.613	-0.053	-0.053	0.000	0.000	0.000	0.000
447	A	1143	ASN	0	0.015	0.001	82.077	-0.038	-0.038	0.000	0.000	0.000	0.000
448	A	1144	ARG	1	0.805	0.892	76.459	4.020	4.020	0.000	0.000	0.000	0.000
449	A	1145	ALA	0	0.022	0.019	78.487	-0.055	-0.055	0.000	0.000	0.000	0.000
450	A	1146	LYS	1	0.958	0.975	78.862	3.847	3.847	0.000	0.000	0.000	0.000
451	A	1147	ARG	1	0.883	0.954	75.672	4.036	4.036	0.000	0.000	0.000	0.000
452	A	1148	VAL	0	0.043	0.023	73.997	-0.055	-0.055	0.000	0.000	0.000	0.000
453	A	1149	ILE	0	-0.027	-0.024	73.990	-0.046	-0.046	0.000	0.000	0.000	0.000
454	A	1150	THR	0	-0.052	-0.028	73.268	-0.011	-0.011	0.000	0.000	0.000	0.000
455	A	1151	THR	0	0.001	0.010	69.868	-0.032	-0.032	0.000	0.000	0.000	0.000
456	A	1152	PHE	0	-0.011	-0.026	69.882	-0.063	-0.063	0.000	0.000	0.000	0.000
457	A	1153	ARG	1	0.841	0.928	71.258	4.182	4.182	0.000	0.000	0.000	0.000
458	A	1154	THR	0	-0.012	-0.029	69.444	-0.042	-0.042	0.000	0.000	0.000	0.000
459	A	1155	GLY	0	0.010	0.012	66.444	-0.063	-0.063	0.000	0.000	0.000	0.000
460	A	1156	THR	0	-0.050	-0.037	65.270	-0.119	-0.119	0.000	0.000	0.000	0.000
461	A	1157	TRP	0	-0.008	-0.025	63.931	0.072	0.072	0.000	0.000	0.000	0.000
462	A	1158	ASP	-1	-0.839	-0.901	68.513	-4.474	-4.474	0.000	0.000	0.000	0.000
463	A	1159	ALA	0	-0.054	-0.031	71.348	0.039	0.039	0.000	0.000	0.000	0.000
464	A	1160	TYR	-1	-0.986	-1.012	70.178	-4.420	-4.420	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:PHE)