FMO DATABASE

FMODB ID: 9RNJ2

Calculation Name: 1JFF-B-Other547

Preferred Name:

Target Type:

Ligand Name: taxol | guanosine-5'-triphosphate | guanosine-5'-diphosphate | magnesium ion | zinc ion

Ligand 3-letter code: TA1 | GTP | GDP | MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JFF

Chain ID: B

ChEMBL ID:

UniProt ID: Q2HJ86

Base Structure: ElectronCrystallography

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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8069955.689018
FMO2-HF: Nuclear repulsion	7898671.2751
FMO2-HF: Total energy	-171284.413918
FMO2-MP2: Total energy	-171772.463615

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-479.737	-474.455	49.167	-27.126	-27.32	-0.308

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.532 / q_NPA : 1.738

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	4	ILE	0	-0.042	-0.017	3.846	-2.908	-1.030	-0.025	-0.900	-0.954	-0.003
45	A	48	ARG	1	0.913	0.953	2.510	92.343	93.864	0.369	-0.473	-1.416	0.001
47	A	50	ASN	0	0.049	0.020	4.637	5.148	5.274	-0.001	-0.005	-0.121	0.000
48	A	51	VAL	0	-0.030	-0.004	3.455	-3.786	-3.421	0.009	-0.089	-0.285	0.000
127	A	130	ASP	-1	-0.846	-0.889	1.733	-172.029	-172.689	14.582	-8.647	-5.276	-0.106
128	A	131	CYS	0	-0.044	-0.024	3.038	13.099	14.119	0.044	-0.404	-0.660	-0.001
129	A	132	LEU	0	0.058	0.044	2.145	-32.979	-31.080	5.070	-3.960	-3.009	-0.043
130	A	133	GLN	0	-0.097	-0.060	1.932	-30.565	-28.507	8.501	-4.675	-5.883	-0.062
131	A	134	GLY	0	0.040	0.003	4.463	5.779	5.852	-0.001	-0.030	-0.042	0.000
240	A	243	ARG	1	0.792	0.913	3.541	79.735	80.557	0.020	-0.159	-0.682	0.000
248	A	251	ASP	-1	-0.794	-0.881	1.845	-157.817	-162.702	20.576	-7.544	-8.146	-0.093
249	A	252	LEU	0	0.067	0.016	4.681	-2.338	-2.191	-0.001	-0.008	-0.137	0.000
250	A	253	ARG	1	0.912	0.977	3.195	83.020	83.818	0.025	-0.225	-0.598	-0.001
251	A	254	LYS	1	0.871	0.948	4.383	68.982	69.102	-0.001	-0.007	-0.111	0.000
4	A	5	VAL	0	0.065	0.051	6.851	1.687	1.687	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.048	-0.033	10.646	0.110	0.110	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.023	0.017	13.442	1.195	1.195	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.004	-0.014	16.850	-0.682	-0.682	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.039	0.032	20.110	0.909	0.909	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.032	-0.005	22.580	0.396	0.396	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.014	0.012	25.309	-0.638	-0.638	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.022	-0.005	25.155	-0.338	-0.338	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.051	0.029	22.265	-0.629	-0.629	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.007	-0.006	21.639	-2.140	-2.140	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.066	-0.021	23.689	-0.419	-0.419	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.047	0.004	20.368	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.000	0.015	19.489	-1.013	-1.013	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.011	0.002	20.138	-0.924	-0.924	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.821	0.909	22.294	22.902	22.902	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.014	-0.018	12.660	-0.654	-0.654	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.002	-0.015	12.716	-1.921	-1.921	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.878	-0.918	18.641	-23.653	-23.653	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.020	-0.007	17.970	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.034	-0.013	11.775	-0.789	-0.789	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.026	-0.021	15.383	-1.426	-1.426	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.905	-0.943	17.692	-28.090	-28.090	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.805	-0.884	13.907	-40.442	-40.442	0.000	0.000	0.000	0.000
27	A	28	HIS	1	0.755	0.844	10.784	42.248	42.248	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.045	0.028	15.298	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.054	-0.011	14.228	0.238	0.238	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.864	-0.945	18.674	-24.813	-24.813	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.012	-0.007	21.300	-0.718	-0.718	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.021	-0.015	21.821	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.079	-0.048	21.870	0.313	0.313	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.016	0.017	18.413	-1.067	-1.067	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.007	-0.041	14.966	-0.181	-0.181	0.000	0.000	0.000	0.000
36	A	37	HIS	1	0.842	0.923	17.665	26.671	26.671	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.042	0.035	18.081	0.905	0.905	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.847	-0.905	19.137	-26.460	-26.460	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.040	-0.013	18.026	0.584	0.584	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.831	-0.903	16.872	-30.619	-30.619	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.007	-0.002	12.416	-1.812	-1.812	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.052	-0.024	12.417	-3.724	-3.724	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.039	0.035	12.088	-1.522	-1.522	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.929	-0.975	9.759	-47.421	-47.421	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.005	0.016	6.538	-5.141	-5.141	0.000	0.000	0.000	0.000
49	A	52	TYR	0	0.019	-0.011	5.831	0.739	0.739	0.000	0.000	0.000	0.000
50	A	53	TYR	0	0.007	0.009	8.993	5.769	5.769	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.024	0.029	9.419	-7.616	-7.616	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.902	-0.962	10.439	-40.597	-40.597	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.005	0.000	13.056	0.798	0.798	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.063	-0.037	16.612	1.162	1.162	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.062	0.037	17.401	0.796	0.796	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.040	-0.030	18.382	0.212	0.212	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.941	0.960	18.974	24.151	24.151	0.000	0.000	0.000	0.000
58	A	61	TYR	0	0.017	0.023	13.394	0.142	0.142	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.012	-0.005	15.145	1.006	1.006	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.009	0.009	13.774	-2.619	-2.619	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.769	0.883	6.917	63.823	63.823	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.026	-0.016	12.805	-2.255	-2.255	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.021	0.014	15.593	1.397	1.397	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.062	-0.031	18.280	0.121	0.121	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.031	0.012	20.851	0.807	0.807	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.714	-0.900	23.647	-21.827	-21.827	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.033	0.016	27.225	0.196	0.196	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.859	-0.894	30.411	-17.979	-17.979	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.010	0.006	30.804	-0.497	-0.497	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.011	-0.002	31.800	-0.304	-0.304	0.000	0.000	0.000	0.000
71	A	74	THR	0	0.023	-0.017	27.995	-0.254	-0.254	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.017	0.030	25.615	-0.654	-0.654	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.873	-0.924	28.424	-20.087	-20.087	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.065	-0.004	30.635	0.342	0.342	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.004	-0.013	24.368	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.839	0.908	26.863	20.717	20.717	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.101	-0.070	27.834	0.150	0.150	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.024	0.029	29.721	0.584	0.584	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.022	-0.020	26.915	-0.135	-0.135	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.024	-0.002	21.693	0.246	0.246	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.035	0.033	23.331	-1.004	-1.004	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.025	-0.029	25.009	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.003	0.015	18.063	-0.166	-0.166	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.016	-0.006	18.816	-0.889	-0.889	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.891	0.959	18.469	28.740	28.740	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.002	-0.009	21.153	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.841	-0.942	20.467	-26.232	-26.232	0.000	0.000	0.000	0.000
88	A	91	ASN	0	0.024	0.018	17.003	0.350	0.350	0.000	0.000	0.000	0.000
89	A	92	PHE	0	-0.048	-0.016	20.743	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.033	0.031	21.973	0.987	0.987	0.000	0.000	0.000	0.000
91	A	94	PHE	0	-0.033	-0.038	24.702	0.243	0.243	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.073	0.027	28.217	0.048	0.048	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.116	-0.053	30.968	0.175	0.175	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.042	0.009	34.192	0.590	0.590	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.013	0.009	35.658	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.027	0.015	32.878	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.037	-0.020	34.461	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.011	-0.011	34.170	-0.870	-0.870	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.004	-0.030	34.725	0.006	0.006	0.000	0.000	0.000	0.000
100	A	103	TRP	0	0.057	0.027	28.270	0.212	0.212	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.041	0.017	31.935	-0.407	-0.407	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.789	0.907	33.816	16.094	16.094	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.006	-0.003	30.622	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.081	-0.046	26.569	-0.771	-0.771	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.011	-0.007	30.097	-0.520	-0.520	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.031	-0.024	33.131	0.205	0.205	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.875	-0.945	33.411	-16.997	-16.997	0.000	0.000	0.000	0.000
108	A	111	GLY	0	-0.061	-0.040	29.553	-0.367	-0.367	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.002	0.005	28.509	-0.794	-0.794	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.903	-0.929	29.415	-18.560	-18.560	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.025	-0.004	26.633	-0.256	-0.256	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.041	0.034	23.805	-1.010	-1.010	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.877	-0.930	23.664	-23.821	-23.821	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.072	-0.056	23.616	-0.619	-0.619	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.005	-0.009	20.075	-0.720	-0.720	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.022	-0.026	19.351	-1.652	-1.652	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.952	-0.958	18.831	-27.744	-27.744	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.030	0.004	17.662	-1.495	-1.495	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.041	-0.034	15.417	-1.984	-1.984	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.853	0.934	13.998	27.177	27.177	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.848	0.927	14.325	27.720	27.720	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.862	-0.949	12.557	-41.311	-41.311	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.030	-0.023	9.938	-3.300	-3.300	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.956	-0.958	9.481	-46.899	-46.899	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.020	-0.007	7.671	2.663	2.663	0.000	0.000	0.000	0.000
126	A	129	CYS	0	-0.061	-0.062	6.927	4.788	4.788	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.048	0.020	7.789	-2.171	-2.171	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.019	0.000	10.018	-3.807	-3.807	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.052	0.030	12.715	0.973	0.973	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.059	-0.028	16.480	-0.417	-0.417	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.006	-0.016	19.309	0.037	0.037	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.023	0.017	22.870	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.015	-0.023	23.907	0.228	0.228	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.113	0.049	27.721	0.513	0.513	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.007	-0.006	29.901	0.701	0.701	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.004	0.038	29.905	-0.587	-0.587	0.000	0.000	0.000	0.000
142	A	145	THR	0	0.003	0.005	27.277	-0.341	-0.341	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.002	0.008	25.243	-0.862	-0.862	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.052	-0.045	24.968	-0.781	-0.781	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.068	0.025	26.798	-0.354	-0.354	0.000	0.000	0.000	0.000
146	A	149	MET	0	0.064	0.042	24.697	-0.714	-0.714	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.001	-0.017	22.133	-0.839	-0.839	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.040	-0.018	21.340	-1.721	-1.721	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.002	0.021	23.055	-0.555	-0.555	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.013	-0.005	19.666	-0.713	-0.713	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.012	-0.004	16.937	-1.233	-1.233	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.016	-0.010	18.909	-0.726	-0.726	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.795	0.902	20.696	25.945	25.945	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.015	-0.010	14.014	-0.776	-0.776	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.891	0.927	13.786	35.092	35.092	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.888	-0.908	17.067	-25.703	-25.703	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.878	-0.924	15.539	-32.059	-32.059	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.043	-0.044	12.012	-1.474	-1.474	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.027	0.015	12.775	-2.782	-2.782	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.920	-0.946	9.692	-46.938	-46.938	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.793	0.892	6.495	57.775	57.775	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.001	0.006	4.852	1.045	1.045	0.000	0.000	0.000	0.000
163	A	166	MET	0	0.019	0.014	9.106	-1.562	-1.562	0.000	0.000	0.000	0.000
164	A	167	ASN	0	-0.073	-0.020	9.719	2.452	2.452	0.000	0.000	0.000	0.000
165	A	168	THR	0	0.029	0.003	13.005	0.590	0.590	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.017	-0.026	14.065	0.425	0.425	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.049	0.024	18.940	0.488	0.488	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.023	-0.023	22.388	0.338	0.338	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.002	0.001	24.997	0.556	0.556	0.000	0.000	0.000	0.000
170	A	173	PRO	0	-0.024	-0.013	27.549	0.250	0.250	0.000	0.000	0.000	0.000
171	A	174	SER	0	0.014	0.022	31.399	-0.189	-0.189	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.027	-0.011	32.565	0.575	0.575	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.832	0.916	35.362	17.397	17.397	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.022	-0.025	37.247	0.577	0.577	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.017	0.030	35.977	-0.348	-0.348	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.846	-0.915	33.641	-17.751	-17.751	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.052	-0.036	35.099	0.070	0.070	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.021	-0.007	37.124	0.094	0.094	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.002	-0.011	36.400	0.195	0.195	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.814	-0.917	33.171	-18.852	-18.852	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.041	0.022	33.636	-0.581	-0.581	0.000	0.000	0.000	0.000
182	A	185	TYR	0	-0.023	-0.011	33.698	-0.177	-0.177	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.014	0.009	31.551	-0.136	-0.136	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.070	0.049	29.406	-0.723	-0.723	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.001	-0.012	28.898	-0.816	-0.816	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.021	0.008	29.706	-0.352	-0.352	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.053	-0.027	26.040	-0.762	-0.762	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.003	-0.013	24.482	-1.007	-1.007	0.000	0.000	0.000	0.000
189	A	192	HIS	1	0.832	0.905	24.656	20.221	20.221	0.000	0.000	0.000	0.000
190	A	193	GLN	0	0.089	0.039	23.416	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.053	-0.014	19.888	-1.146	-1.146	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.022	-0.025	19.966	-1.339	-1.339	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.918	-0.943	21.283	-24.755	-24.755	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.077	-0.048	18.489	-0.845	-0.845	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.054	-0.027	14.954	-2.164	-2.164	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.778	-0.906	11.189	-44.982	-44.982	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.806	-0.906	9.274	-53.655	-53.655	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.014	0.004	13.728	0.269	0.269	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.066	-0.041	11.669	0.969	0.969	0.000	0.000	0.000	0.000
200	A	203	CYS	0	-0.019	0.007	18.584	0.445	0.445	0.000	0.000	0.000	0.000
201	A	204	ILE	0	-0.049	-0.028	20.707	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.722	-0.865	24.591	-21.665	-21.665	0.000	0.000	0.000	0.000
203	A	206	ASN	0	0.015	-0.010	28.368	-0.459	-0.459	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.821	-0.943	30.782	-18.193	-18.193	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.020	0.035	28.925	0.501	0.501	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.010	0.002	25.900	0.008	0.008	0.000	0.000	0.000	0.000
207	A	210	TYR	0	0.000	-0.001	29.823	0.247	0.247	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.864	-0.931	32.996	-17.806	-17.806	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.001	0.013	27.539	0.321	0.321	0.000	0.000	0.000	0.000
210	A	213	CYS	0	-0.031	-0.028	30.514	-0.134	-0.134	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.024	-0.003	32.023	0.419	0.419	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.821	0.909	34.247	17.590	17.590	0.000	0.000	0.000	0.000
213	A	216	THR	0	-0.050	-0.018	30.571	0.375	0.375	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.019	-0.002	29.344	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.884	0.941	33.506	16.313	16.313	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.040	-0.018	32.998	0.538	0.538	0.000	0.000	0.000	0.000
217	A	220	THR	0	0.019	-0.008	36.748	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	221	THR	0	-0.031	-0.014	37.557	0.383	0.383	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.004	0.017	33.592	-0.208	-0.208	0.000	0.000	0.000	0.000
220	A	223	THR	0	0.005	0.002	33.165	0.252	0.252	0.000	0.000	0.000	0.000
221	A	224	TYR	0	0.029	0.004	30.212	-0.472	-0.472	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.009	-0.004	28.428	-0.770	-0.770	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.772	-0.895	27.368	-20.285	-20.285	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.005	0.000	27.438	-0.809	-0.809	0.000	0.000	0.000	0.000
225	A	228	ASN	0	0.015	0.000	24.709	-0.962	-0.962	0.000	0.000	0.000	0.000
226	A	229	HIS	0	0.006	0.017	23.185	-0.805	-0.805	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.026	-0.008	22.905	-1.023	-1.023	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.027	0.009	20.446	-1.027	-1.027	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.019	-0.010	18.871	-1.507	-1.507	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.024	0.012	18.062	-1.861	-1.861	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.012	-0.010	17.949	-1.190	-1.190	0.000	0.000	0.000	0.000
232	A	235	MET	0	-0.022	0.003	15.094	-1.076	-1.076	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.022	-0.035	13.612	-2.964	-2.964	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.007	-0.009	13.097	-2.782	-2.782	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.026	-0.005	11.203	-1.133	-1.133	0.000	0.000	0.000	0.000
236	A	239	THR	0	-0.011	-0.012	7.674	-3.082	-3.082	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.049	-0.013	8.478	-5.371	-5.371	0.000	0.000	0.000	0.000
238	A	241	CYS	0	-0.001	0.024	9.444	-1.807	-1.807	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.007	0.001	7.566	-0.464	-0.464	0.000	0.000	0.000	0.000
241	A	244	PHE	0	0.016	0.017	6.813	-1.321	-1.321	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.017	0.001	9.353	-2.991	-2.991	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.037	0.007	10.885	1.667	1.667	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.052	-0.014	11.139	-0.245	-0.245	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.008	0.003	10.765	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.019	0.013	6.248	-5.912	-5.912	0.000	0.000	0.000	0.000
247	A	250	ALA	0	0.010	-0.032	5.540	1.161	1.161	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.005	0.006	6.553	5.265	5.265	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.135	0.065	8.408	4.160	4.160	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.055	-0.038	7.933	3.217	3.217	0.000	0.000	0.000	0.000
255	A	258	ASN	0	-0.073	-0.042	10.145	0.151	0.151	0.000	0.000	0.000	0.000
256	A	259	MET	0	-0.014	0.002	11.716	3.148	3.148	0.000	0.000	0.000	0.000
257	A	260	VAL	0	0.018	0.034	13.053	1.872	1.872	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.041	-0.012	15.372	-0.095	-0.095	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.019	0.000	17.955	0.728	0.728	0.000	0.000	0.000	0.000
260	A	263	PRO	0	-0.009	0.001	17.480	-0.423	-0.423	0.000	0.000	0.000	0.000
261	A	264	ARG	1	0.851	0.929	18.515	23.044	23.044	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.012	0.011	16.125	0.260	0.260	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.048	-0.041	16.484	-2.080	-2.080	0.000	0.000	0.000	0.000
264	A	267	PHE	0	0.008	-0.011	17.828	-1.224	-1.224	0.000	0.000	0.000	0.000
265	A	268	PHE	0	0.021	-0.006	13.346	0.801	0.801	0.000	0.000	0.000	0.000
266	A	269	MET	0	0.011	0.013	19.015	0.837	0.837	0.000	0.000	0.000	0.000
267	A	270	PRO	0	0.013	0.008	18.255	-0.434	-0.434	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.053	0.020	20.020	1.661	1.661	0.000	0.000	0.000	0.000
269	A	272	PHE	0	0.011	0.007	19.033	-1.209	-1.209	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.001	0.006	21.989	1.252	1.252	0.000	0.000	0.000	0.000
271	A	274	PRO	0	-0.032	-0.012	22.894	0.970	0.970	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.022	0.009	25.483	-0.159	-0.159	0.000	0.000	0.000	0.000
273	A	276	THR	0	0.058	0.025	27.892	0.717	0.717	0.000	0.000	0.000	0.000
274	A	277	SER	0	-0.033	-0.021	31.323	0.033	0.033	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.997	0.993	32.899	17.972	17.972	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.007	0.007	33.882	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	280	SER	0	0.038	0.006	37.147	-0.151	-0.151	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.018	0.022	34.139	0.490	0.490	0.000	0.000	0.000	0.000
279	A	282	GLN	0	0.032	0.038	33.137	-0.479	-0.479	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.004	-0.037	34.172	0.115	0.115	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.866	0.932	31.562	18.865	18.865	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.001	0.020	31.372	-0.297	-0.297	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.012	-0.022	26.891	-0.217	-0.217	0.000	0.000	0.000	0.000
284	A	287	THR	0	-0.062	-0.044	26.915	-0.549	-0.549	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.057	0.012	22.987	-0.654	-0.654	0.000	0.000	0.000	0.000
286	A	289	PRO	0	-0.017	0.008	25.608	-0.346	-0.346	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.765	-0.873	27.918	-20.299	-20.299	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.006	0.016	22.245	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	292	THR	0	-0.022	-0.017	22.939	-0.383	-0.383	0.000	0.000	0.000	0.000
290	A	293	GLN	0	-0.062	-0.032	25.175	0.542	0.542	0.000	0.000	0.000	0.000
291	A	294	GLN	0	-0.080	-0.036	26.640	0.552	0.552	0.000	0.000	0.000	0.000
292	A	295	MET	0	-0.065	-0.035	20.408	-0.309	-0.309	0.000	0.000	0.000	0.000
293	A	296	PHE	0	0.037	0.023	21.672	-0.513	-0.513	0.000	0.000	0.000	0.000
294	A	297	ASP	-1	-0.851	-0.872	26.134	-17.820	-17.820	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.019	-0.019	27.958	-0.476	-0.476	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.835	0.890	28.898	17.514	17.514	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.016	-0.017	25.594	0.480	0.480	0.000	0.000	0.000	0.000
298	A	301	MET	0	-0.012	0.004	22.415	-1.163	-1.163	0.000	0.000	0.000	0.000
299	A	302	MET	0	-0.066	-0.028	22.762	0.277	0.277	0.000	0.000	0.000	0.000
300	A	303	ALA	0	0.061	0.043	24.693	0.003	0.003	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.034	-0.032	26.469	0.497	0.497	0.000	0.000	0.000	0.000
302	A	305	CYS	0	-0.074	-0.011	27.612	0.467	0.467	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.839	-0.932	28.528	-18.781	-18.781	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.029	-0.001	25.766	0.336	0.336	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.887	0.952	28.056	17.083	17.083	0.000	0.000	0.000	0.000
306	A	309	HIS	1	0.866	0.939	31.253	17.770	17.770	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.037	0.033	29.338	0.359	0.359	0.000	0.000	0.000	0.000
308	A	311	ARG	1	0.873	0.966	26.861	18.036	18.036	0.000	0.000	0.000	0.000
309	A	312	TYR	0	-0.017	-0.016	21.573	-0.691	-0.691	0.000	0.000	0.000	0.000
310	A	313	LEU	0	-0.010	0.015	20.447	0.592	0.592	0.000	0.000	0.000	0.000
311	A	314	THR	0	-0.001	-0.014	14.972	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	315	VAL	0	-0.048	-0.007	18.090	0.602	0.602	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.001	0.003	12.985	-0.853	-0.853	0.000	0.000	0.000	0.000
314	A	317	ALA	0	-0.023	-0.002	15.046	0.775	0.775	0.000	0.000	0.000	0.000
315	A	318	VAL	0	0.014	-0.004	11.917	-0.920	-0.920	0.000	0.000	0.000	0.000
316	A	319	PHE	0	0.018	-0.009	14.379	1.432	1.432	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.837	0.901	14.213	35.901	35.901	0.000	0.000	0.000	0.000
318	A	321	GLY	0	0.079	0.029	16.874	1.599	1.599	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.835	0.920	17.640	30.602	30.602	0.000	0.000	0.000	0.000
320	A	323	MET	0	-0.011	0.012	19.395	0.759	0.759	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.011	-0.004	20.847	-1.011	-1.011	0.000	0.000	0.000	0.000
322	A	325	MET	0	0.060	0.010	16.577	0.041	0.041	0.000	0.000	0.000	0.000
323	A	326	LYS	1	0.874	0.937	20.030	20.690	20.690	0.000	0.000	0.000	0.000
324	A	327	GLU	-1	-0.844	-0.940	23.473	-22.844	-22.844	0.000	0.000	0.000	0.000
325	A	328	VAL	0	0.007	0.001	18.221	0.373	0.373	0.000	0.000	0.000	0.000
326	A	329	ASP	-1	-0.866	-0.941	18.180	-29.357	-29.357	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.917	-0.931	20.954	-19.686	-19.686	0.000	0.000	0.000	0.000
328	A	331	GLN	0	-0.036	-0.019	23.805	1.283	1.283	0.000	0.000	0.000	0.000
329	A	332	MET	0	0.024	0.009	19.120	0.767	0.767	0.000	0.000	0.000	0.000
330	A	333	LEU	0	0.014	0.033	22.666	0.181	0.181	0.000	0.000	0.000	0.000
331	A	334	ASN	0	0.009	-0.008	25.005	0.841	0.841	0.000	0.000	0.000	0.000
332	A	335	VAL	0	-0.048	-0.021	24.881	0.796	0.796	0.000	0.000	0.000	0.000
333	A	336	GLN	0	0.064	0.023	21.512	0.482	0.482	0.000	0.000	0.000	0.000
334	A	337	ASN	0	-0.045	-0.025	26.360	0.300	0.300	0.000	0.000	0.000	0.000
335	A	338	LYS	1	0.908	0.944	29.812	18.835	18.835	0.000	0.000	0.000	0.000
336	A	339	ASN	0	-0.050	-0.030	28.376	0.914	0.914	0.000	0.000	0.000	0.000
337	A	340	SER	0	0.023	0.028	29.017	-0.071	-0.071	0.000	0.000	0.000	0.000
338	A	341	SER	0	0.002	0.007	29.852	-0.276	-0.276	0.000	0.000	0.000	0.000
339	A	342	TYR	0	-0.008	-0.013	28.843	0.387	0.387	0.000	0.000	0.000	0.000
340	A	343	PHE	0	-0.028	-0.036	22.142	-0.725	-0.725	0.000	0.000	0.000	0.000
341	A	344	VAL	0	0.056	0.055	23.922	-0.605	-0.605	0.000	0.000	0.000	0.000
342	A	345	GLU	-1	-0.926	-0.964	26.156	-18.565	-18.565	0.000	0.000	0.000	0.000
343	A	346	TRP	0	-0.038	-0.021	21.606	-0.436	-0.436	0.000	0.000	0.000	0.000
344	A	347	ILE	0	0.014	0.017	19.665	-0.707	-0.707	0.000	0.000	0.000	0.000
345	A	348	PRO	0	-0.026	-0.010	21.782	0.210	0.210	0.000	0.000	0.000	0.000
346	A	349	ASN	0	-0.017	-0.014	18.759	0.688	0.688	0.000	0.000	0.000	0.000
347	A	350	ASN	0	0.044	0.029	18.960	-1.463	-1.463	0.000	0.000	0.000	0.000
348	A	351	VAL	0	-0.025	-0.009	17.824	-1.116	-1.116	0.000	0.000	0.000	0.000
349	A	352	LYS	1	0.857	0.937	9.947	41.106	41.106	0.000	0.000	0.000	0.000
350	A	353	THR	0	0.019	-0.001	14.456	-0.571	-0.571	0.000	0.000	0.000	0.000
351	A	354	ALA	0	-0.017	-0.008	10.674	-2.454	-2.454	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.028	-0.016	12.002	2.220	2.220	0.000	0.000	0.000	0.000
353	A	356	CYS	0	0.011	0.019	12.181	-2.400	-2.400	0.000	0.000	0.000	0.000
354	A	357	ASP	-1	-0.866	-0.952	13.237	-33.246	-33.246	0.000	0.000	0.000	0.000
355	A	358	ILE	0	-0.004	-0.003	14.189	2.213	2.213	0.000	0.000	0.000	0.000
356	A	359	PRO	0	-0.023	-0.002	16.201	-1.463	-1.463	0.000	0.000	0.000	0.000
357	A	360	PRO	0	0.016	-0.008	18.316	-0.616	-0.616	0.000	0.000	0.000	0.000
358	A	369	ARG	1	0.914	0.927	18.977	27.380	27.380	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.021	0.002	20.856	0.773	0.773	0.000	0.000	0.000	0.000
360	A	371	LEU	0	-0.061	-0.022	23.155	1.379	1.379	0.000	0.000	0.000	0.000
361	A	372	LYS	1	0.947	0.970	23.183	21.324	21.324	0.000	0.000	0.000	0.000
362	A	373	MET	0	-0.004	-0.007	21.803	-0.775	-0.775	0.000	0.000	0.000	0.000
363	A	374	SER	0	-0.027	-0.009	19.577	0.647	0.647	0.000	0.000	0.000	0.000
364	A	375	ALA	0	0.025	-0.004	18.204	-0.842	-0.842	0.000	0.000	0.000	0.000
365	A	376	THR	0	0.002	0.008	15.355	2.279	2.279	0.000	0.000	0.000	0.000
366	A	377	PHE	0	0.020	0.001	16.808	-1.350	-1.350	0.000	0.000	0.000	0.000
367	A	378	ILE	0	-0.003	-0.002	13.043	-0.150	-0.150	0.000	0.000	0.000	0.000
368	A	379	GLY	0	0.039	0.019	17.036	-0.456	-0.456	0.000	0.000	0.000	0.000
369	A	380	ASN	0	0.011	0.019	17.597	1.420	1.420	0.000	0.000	0.000	0.000
370	A	381	SER	0	0.030	-0.004	19.537	0.336	0.336	0.000	0.000	0.000	0.000
371	A	382	THR	0	0.040	0.009	23.336	0.275	0.275	0.000	0.000	0.000	0.000
372	A	383	ALA	0	0.003	0.009	26.019	0.489	0.489	0.000	0.000	0.000	0.000
373	A	384	ILE	0	0.074	0.021	23.334	0.737	0.737	0.000	0.000	0.000	0.000
374	A	385	GLN	0	0.059	0.050	26.679	0.342	0.342	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-1.005	-1.025	29.039	-16.739	-16.739	0.000	0.000	0.000	0.000
376	A	387	LEU	0	-0.055	-0.006	26.889	0.491	0.491	0.000	0.000	0.000	0.000
377	A	388	PHE	0	0.049	0.004	23.990	0.507	0.507	0.000	0.000	0.000	0.000
378	A	389	LYS	1	0.896	0.940	29.938	18.100	18.100	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.908	0.970	33.096	16.833	16.833	0.000	0.000	0.000	0.000
380	A	391	ILE	0	0.030	0.008	30.144	0.449	0.449	0.000	0.000	0.000	0.000
381	A	392	SER	0	0.043	0.002	33.358	0.386	0.386	0.000	0.000	0.000	0.000
382	A	393	GLU	-1	-0.954	-0.962	34.928	-14.492	-14.492	0.000	0.000	0.000	0.000
383	A	394	GLN	0	-0.047	-0.031	35.813	0.031	0.031	0.000	0.000	0.000	0.000
384	A	395	PHE	0	-0.013	0.011	34.961	0.260	0.260	0.000	0.000	0.000	0.000
385	A	396	THR	0	0.017	0.005	37.877	0.616	0.616	0.000	0.000	0.000	0.000
386	A	397	ALA	0	-0.047	-0.005	40.450	0.464	0.464	0.000	0.000	0.000	0.000
387	A	398	MET	0	-0.071	-0.033	40.371	0.415	0.415	0.000	0.000	0.000	0.000
388	A	399	PHE	0	0.030	0.022	40.039	0.337	0.337	0.000	0.000	0.000	0.000
389	A	400	ARG	1	0.919	0.962	42.182	13.194	13.194	0.000	0.000	0.000	0.000
390	A	401	ARG	1	0.853	0.905	45.331	12.778	12.778	0.000	0.000	0.000	0.000
391	A	402	LYS	1	0.855	0.925	43.728	14.391	14.391	0.000	0.000	0.000	0.000
392	A	403	ALA	0	-0.004	0.012	43.705	-0.107	-0.107	0.000	0.000	0.000	0.000
393	A	404	PHE	0	0.006	-0.008	41.506	0.222	0.222	0.000	0.000	0.000	0.000
394	A	405	LEU	0	0.023	0.025	40.988	-0.211	-0.211	0.000	0.000	0.000	0.000
395	A	406	HIS	0	-0.009	-0.005	42.067	-0.164	-0.164	0.000	0.000	0.000	0.000
396	A	407	TRP	0	-0.016	-0.014	40.619	0.035	0.035	0.000	0.000	0.000	0.000
397	A	408	TYR	0	-0.009	-0.007	35.053	-0.076	-0.076	0.000	0.000	0.000	0.000
398	A	409	THR	0	-0.006	-0.008	39.262	-0.116	-0.116	0.000	0.000	0.000	0.000
399	A	410	GLY	0	-0.043	-0.026	41.721	0.075	0.075	0.000	0.000	0.000	0.000
400	A	411	GLU	-1	-0.853	-0.917	37.671	-15.958	-15.958	0.000	0.000	0.000	0.000
401	A	412	GLY	0	-0.001	0.028	37.773	-0.435	-0.435	0.000	0.000	0.000	0.000
402	A	413	MET	0	-0.015	0.013	34.025	-0.562	-0.562	0.000	0.000	0.000	0.000
403	A	414	ASP	-1	-0.862	-0.937	36.961	-16.130	-16.130	0.000	0.000	0.000	0.000
404	A	415	GLU	-1	-0.845	-0.932	38.790	-14.634	-14.634	0.000	0.000	0.000	0.000
405	A	416	MET	0	-0.010	-0.008	36.611	0.178	0.178	0.000	0.000	0.000	0.000
406	A	417	GLU	-1	-0.823	-0.903	31.921	-19.270	-19.270	0.000	0.000	0.000	0.000
407	A	418	PHE	0	0.009	-0.019	34.424	-0.375	-0.375	0.000	0.000	0.000	0.000
408	A	419	THR	0	-0.021	-0.018	35.821	-0.062	-0.062	0.000	0.000	0.000	0.000
409	A	420	GLU	-1	-0.899	-0.921	31.279	-19.231	-19.231	0.000	0.000	0.000	0.000
410	A	421	ALA	0	0.022	0.013	30.924	-0.397	-0.397	0.000	0.000	0.000	0.000
411	A	422	GLU	-1	-0.854	-0.948	31.334	-16.742	-16.742	0.000	0.000	0.000	0.000
412	A	423	SER	0	-0.052	-0.041	33.101	-0.048	-0.048	0.000	0.000	0.000	0.000
413	A	424	ASN	0	0.003	0.018	26.476	-0.435	-0.435	0.000	0.000	0.000	0.000
414	A	425	MET	0	-0.019	0.013	28.394	-0.345	-0.345	0.000	0.000	0.000	0.000
415	A	426	ASN	0	0.030	0.010	29.439	-0.100	-0.100	0.000	0.000	0.000	0.000
416	A	427	ASP	-1	-0.833	-0.913	28.277	-20.637	-20.637	0.000	0.000	0.000	0.000
417	A	428	LEU	0	-0.010	0.012	23.740	-0.110	-0.110	0.000	0.000	0.000	0.000
418	A	429	VAL	0	-0.042	-0.027	27.433	-0.174	-0.174	0.000	0.000	0.000	0.000
419	A	430	SER	0	-0.006	-0.008	30.005	0.375	0.375	0.000	0.000	0.000	0.000
420	A	431	GLU	-1	-0.886	-0.943	23.707	-23.690	-23.690	0.000	0.000	0.000	0.000
421	A	432	TYR	0	0.059	0.014	21.046	0.015	0.015	0.000	0.000	0.000	0.000
422	A	433	GLN	0	-0.009	-0.008	26.891	0.019	0.019	0.000	0.000	0.000	0.000
423	A	434	GLN	0	-0.069	-0.035	28.184	0.721	0.721	0.000	0.000	0.000	0.000
424	A	435	TYR	0	-0.035	-0.001	24.991	-0.190	-0.190	0.000	0.000	0.000	0.000
425	A	436	GLN	0	-0.077	-0.049	27.725	-0.540	-0.540	0.000	0.000	0.000	0.000
426	A	437	ASP	-2	-1.894	-1.944	29.678	-35.131	-35.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)