FMO DATABASE

FMODB ID: 4Y7ZN

Calculation Name: 5OD2-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (2r,3r,4s,5r)-2-(4-amino-5-iodo-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | alpha-d-glucopyranose | phosphate ion

Ligand 3-letter code: 5ID | GLC | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5OD2

Chain ID: B

ChEMBL ID:

UniProt ID: Q58999

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	458
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9557655.660042
FMO2-HF: Nuclear repulsion	9373956.102227
FMO2-HF: Total energy	-183699.557815
FMO2-MP2: Total energy	-184241.991512

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-66.213	-56.641	8.856	-6.35	-12.077	-0.07

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / q_NPA : 0.939

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	6	GLU	-1	-0.872	-0.938	2.109	-43.120	-40.008	2.724	-2.241	-3.595	-0.017
4	A	7	ILE	0	0.043	0.023	2.556	1.885	3.665	0.470	-0.482	-1.768	-0.004
5	A	8	LYS	1	0.857	0.918	4.392	40.067	40.374	-0.001	-0.075	-0.231	0.000
392	A	395	HIS	0	-0.051	-0.040	2.509	-34.672	-31.098	5.246	-3.301	-5.518	-0.047
393	A	396	GLU	-1	-0.841	-0.903	5.212	-22.179	-22.132	-0.001	-0.001	-0.045	0.000
395	A	398	LEU	0	-0.050	-0.028	2.559	-0.009	0.743	0.418	-0.250	-0.920	-0.002
6	A	9	LYS	1	0.983	0.992	6.014	36.128	36.128	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.029	0.019	6.221	2.922	2.922	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.022	0.004	7.678	2.687	2.687	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.884	-0.943	9.895	-27.136	-27.136	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.066	-0.026	11.735	2.630	2.630	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.022	0.009	12.773	1.604	1.604	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.886	0.954	12.751	22.427	22.427	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.029	0.005	15.443	0.742	0.742	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.053	-0.036	18.606	1.193	1.193	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.806	0.917	20.146	12.706	12.706	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.007	0.001	21.638	0.368	0.368	0.000	0.000	0.000	0.000
17	A	20	PHE	0	0.037	0.019	24.171	0.137	0.137	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.071	-0.051	25.178	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.060	0.040	27.911	0.193	0.193	0.000	0.000	0.000	0.000
20	A	23	TYR	0	-0.020	-0.046	30.937	-0.226	-0.226	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.022	-0.026	30.503	0.040	0.040	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.005	0.008	28.767	-0.383	-0.383	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.082	-0.064	30.397	0.486	0.486	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.059	0.038	30.171	-0.417	-0.417	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.813	-0.909	28.083	-10.648	-10.648	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.008	-0.005	29.554	-0.291	-0.291	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.016	-0.012	26.236	0.188	0.188	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.850	0.948	30.414	8.995	8.995	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.113	-0.086	24.870	-0.272	-0.272	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.007	0.000	30.223	0.194	0.194	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.846	0.912	31.497	9.283	9.283	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.738	-0.860	34.255	-8.499	-8.499	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.866	-0.947	37.071	-8.193	-8.193	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.904	-0.956	35.295	-8.645	-8.645	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.008	-0.001	36.532	0.131	0.131	0.000	0.000	0.000	0.000
36	A	39	GLN	0	-0.015	-0.012	39.339	0.047	0.047	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.889	0.936	40.828	7.792	7.792	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.019	-0.001	39.218	0.100	0.100	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.012	-0.013	43.024	0.109	0.109	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.814	-0.900	45.417	-6.616	-6.616	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.932	-0.930	46.936	-6.655	-6.655	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.020	-0.019	46.427	0.121	0.121	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.027	0.017	50.739	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	47	HIS	0	0.024	-0.011	48.127	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.852	0.936	50.753	5.742	5.742	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.772	-0.891	52.506	-5.895	-5.895	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.039	-0.017	46.185	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.046	-0.025	48.306	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.877	-0.933	49.674	-5.764	-5.764	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.775	0.846	47.940	6.231	6.231	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.114	-0.074	43.457	-0.151	-0.151	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.987	-0.983	47.160	-6.137	-6.137	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.881	-0.932	49.902	-6.059	-6.059	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.103	-0.032	40.466	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	58	PRO	0	0.039	0.038	45.417	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.925	0.940	43.065	6.948	6.948	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.044	-0.030	43.377	-0.162	-0.162	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.027	-0.006	40.936	0.078	0.078	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.817	-0.920	45.141	-6.345	-6.345	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.832	-0.897	48.465	-6.109	-6.109	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.013	-0.020	45.595	-0.104	-0.104	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.045	0.036	45.498	-0.171	-0.171	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.727	-0.848	45.735	-6.727	-6.727	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.042	-0.027	37.932	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.009	0.013	41.576	-0.197	-0.197	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.064	0.034	42.574	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.870	0.924	39.376	7.608	7.608	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.027	-0.002	35.886	-0.245	-0.245	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.019	0.000	38.075	-0.202	-0.202	0.000	0.000	0.000	0.000
70	A	73	HIS	0	0.023	0.014	39.496	-0.189	-0.189	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.029	-0.005	34.335	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.010	-0.020	34.747	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.817	0.897	35.673	7.037	7.037	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.043	-0.039	36.780	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.050	-0.012	32.726	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.976	0.991	31.333	8.936	8.936	0.000	0.000	0.000	0.000
77	A	80	PRO	0	-0.003	0.020	29.349	0.132	0.132	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.000	-0.009	31.860	0.245	0.245	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.947	-0.976	32.821	-9.863	-9.863	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.001	-0.004	35.324	0.200	0.200	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.045	0.000	39.000	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.018	0.014	40.811	0.129	0.129	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.821	0.910	43.272	6.466	6.466	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.912	-0.970	45.011	-7.169	-7.169	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.851	-0.922	46.712	-6.480	-6.480	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.941	0.958	47.806	6.066	6.066	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.941	0.983	48.683	5.986	5.986	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.014	0.013	45.147	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.014	-0.008	42.087	-0.164	-0.164	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.875	-0.965	44.094	-6.599	-6.599	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.130	-0.074	42.501	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.037	0.002	40.126	-0.134	-0.134	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.820	-0.881	40.611	-8.012	-8.012	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.884	0.951	41.594	6.719	6.719	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.051	0.000	37.670	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.937	0.965	37.308	7.748	7.748	0.000	0.000	0.000	0.000
97	A	100	TYR	0	-0.003	-0.027	33.181	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.860	-0.934	29.836	-9.881	-9.881	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.775	-0.857	24.633	-13.475	-13.475	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.834	-0.893	28.934	-9.489	-9.489	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.799	0.890	22.874	12.875	12.875	0.000	0.000	0.000	0.000
102	A	105	MET	0	0.011	0.030	24.420	0.642	0.642	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.004	0.004	25.753	-0.388	-0.388	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.033	0.012	28.082	0.208	0.208	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.003	-0.003	25.921	0.023	0.023	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.034	0.032	25.322	-0.530	-0.530	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.057	0.027	25.947	-0.255	-0.255	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.056	-0.035	21.592	-0.641	-0.641	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.000	-0.005	20.906	-0.836	-0.836	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.005	-0.011	20.491	-0.652	-0.652	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.017	0.004	20.206	-0.412	-0.412	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.013	0.021	14.740	-0.989	-0.989	0.000	0.000	0.000	0.000
113	A	116	MET	0	0.033	0.006	15.788	-1.543	-1.543	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.011	0.007	16.674	-0.547	-0.547	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.051	-0.030	12.807	-0.653	-0.653	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.047	-0.038	11.083	-2.159	-2.159	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.057	-0.010	12.534	-1.490	-1.490	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.010	0.022	14.696	-0.286	-0.286	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.883	-0.930	16.831	-13.724	-13.724	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.864	0.918	19.910	13.768	13.768	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.009	0.022	19.223	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.015	0.004	23.466	0.305	0.305	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.003	0.004	26.510	0.098	0.098	0.000	0.000	0.000	0.000
124	A	127	TYR	0	0.005	-0.017	28.340	0.347	0.347	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.030	-0.027	31.846	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	129	PRO	0	-0.012	0.003	33.767	0.062	0.062	0.000	0.000	0.000	0.000
127	A	130	PHE	0	-0.030	-0.022	36.376	0.242	0.242	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.030	-0.009	30.997	-0.298	-0.298	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.074	0.044	34.864	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.927	0.973	33.751	8.977	8.977	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.852	0.908	32.433	9.364	9.364	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.004	-0.004	29.500	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.012	-0.003	29.445	-0.419	-0.419	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.894	-0.964	28.135	-10.523	-10.523	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.025	0.003	26.350	-0.384	-0.384	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.013	0.003	24.298	-0.442	-0.442	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.011	-0.010	17.944	0.141	0.141	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.905	-0.958	20.898	-12.868	-12.868	0.000	0.000	0.000	0.000
139	A	142	TYR	0	-0.020	-0.034	17.346	-0.944	-0.944	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.817	-0.911	20.855	-12.917	-12.917	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.043	-0.013	20.674	1.139	1.139	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.019	-0.003	21.987	-0.108	-0.108	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.021	-0.013	23.777	0.427	0.427	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.024	-0.004	27.497	0.041	0.041	0.000	0.000	0.000	0.000
145	A	148	PRO	0	-0.059	-0.019	30.740	0.133	0.133	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.015	0.008	33.848	0.161	0.161	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.017	-0.016	36.844	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.905	-0.945	38.199	-8.238	-8.238	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.035	-0.033	41.714	0.132	0.132	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.014	0.013	44.693	0.075	0.075	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.053	-0.030	40.534	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.006	0.004	34.620	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.010	0.002	34.581	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.013	-0.006	29.953	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.958	0.982	31.105	9.049	9.049	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.878	0.943	24.417	12.561	12.561	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.023	0.005	25.952	0.350	0.350	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.842	0.923	24.219	12.627	12.627	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.921	-0.964	28.645	-10.466	-10.466	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.068	-0.030	31.625	0.370	0.370	0.000	0.000	0.000	0.000
161	A	164	TYR	0	0.021	0.009	32.505	0.302	0.302	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.841	0.910	35.108	8.624	8.624	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.916	-0.954	38.485	-7.826	-7.826	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.809	-0.880	38.312	-8.051	-8.051	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.027	-0.027	39.745	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.003	-0.008	35.439	-0.252	-0.252	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.872	0.960	34.674	9.170	9.170	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.016	0.002	34.703	-0.284	-0.284	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.011	0.016	32.665	0.550	0.550	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.846	0.918	33.714	7.906	7.906	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.021	-0.010	28.787	0.090	0.090	0.000	0.000	0.000	0.000
172	A	175	PHE	0	0.042	0.011	32.158	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.734	-0.847	26.250	-12.107	-12.107	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.006	0.004	29.635	0.196	0.196	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.873	0.924	24.290	11.775	11.775	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.892	0.926	26.230	11.583	11.583	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.027	-0.022	29.197	-0.192	-0.192	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.049	0.007	31.834	0.163	0.163	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.858	0.906	33.537	8.374	8.374	0.000	0.000	0.000	0.000
180	A	183	PHE	0	0.024	0.015	37.352	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.864	0.918	40.754	7.169	7.169	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.042	0.024	44.424	0.031	0.031	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.019	-0.005	46.502	0.131	0.131	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.007	0.005	48.977	0.102	0.102	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.837	-0.897	44.180	-7.086	-7.086	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.886	-0.954	40.731	-7.564	-7.564	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.015	0.008	38.772	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.000	-0.005	34.920	-0.141	-0.141	0.000	0.000	0.000	0.000
189	A	192	ALA	0	0.038	0.025	32.636	0.034	0.034	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.893	0.928	32.393	8.262	8.262	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.010	0.005	27.746	-0.552	-0.552	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.016	0.000	25.123	0.356	0.356	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.012	0.002	26.444	-0.386	-0.386	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.902	0.964	27.376	10.804	10.804	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.048	0.025	30.149	0.064	0.064	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.032	-0.016	29.700	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.031	0.023	33.992	0.222	0.222	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.002	-0.001	36.006	-0.136	-0.136	0.000	0.000	0.000	0.000
199	A	202	SER	0	0.027	0.014	37.210	0.274	0.274	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.918	0.953	38.493	7.294	7.294	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.084	0.037	40.068	0.216	0.216	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.810	-0.902	43.054	-6.708	-6.708	0.000	0.000	0.000	0.000
203	A	206	ALA	0	-0.001	0.002	44.701	0.073	0.073	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.050	-0.013	37.019	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.762	0.871	41.346	6.916	6.916	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.004	-0.005	36.828	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.823	-0.916	39.051	-7.294	-7.294	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.001	0.015	34.961	-0.204	-0.204	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.921	0.970	38.695	7.839	7.839	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.763	-0.884	41.185	-7.154	-7.154	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.911	-0.944	41.479	-7.796	-7.796	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.019	-0.008	36.035	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	216	ARG	1	0.721	0.836	38.765	7.428	7.428	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.921	0.977	40.442	7.239	7.239	0.000	0.000	0.000	0.000
215	A	218	PHE	0	-0.068	-0.045	37.851	0.097	0.097	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.049	0.030	35.346	-0.232	-0.232	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.010	0.012	35.581	-0.240	-0.240	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.965	0.985	35.621	7.929	7.929	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.025	-0.008	31.315	-0.289	-0.289	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.041	0.022	31.049	-0.385	-0.385	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.898	-0.958	31.126	-9.069	-9.069	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.045	-0.020	29.350	-0.302	-0.302	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.032	-0.010	26.494	-0.547	-0.547	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.800	-0.890	24.018	-12.493	-12.493	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.067	-0.023	23.961	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.052	0.024	26.621	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.016	-0.004	23.484	0.011	0.011	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.010	0.010	26.862	0.072	0.072	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.001	-0.029	29.553	0.077	0.077	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.004	0.008	31.385	0.090	0.090	0.000	0.000	0.000	0.000
231	A	234	TYR	0	0.050	0.016	33.287	0.321	0.321	0.000	0.000	0.000	0.000
232	A	235	GLN	0	0.034	0.020	31.391	0.409	0.409	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.074	-0.039	36.793	0.169	0.169	0.000	0.000	0.000	0.000
234	A	237	ILE	0	-0.017	0.002	38.443	0.168	0.168	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.819	0.913	41.423	7.026	7.026	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.839	-0.916	44.915	-6.652	-6.652	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.918	-0.954	47.602	-5.969	-5.969	0.000	0.000	0.000	0.000
238	A	241	TYR	0	-0.008	-0.011	42.855	-0.166	-0.166	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.968	0.968	49.866	6.389	6.389	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.828	-0.892	50.298	-6.409	-6.409	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.025	0.018	53.231	0.050	0.050	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.824	0.929	48.624	6.504	6.504	0.000	0.000	0.000	0.000
243	A	246	THR	0	0.064	0.013	49.198	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.035	0.004	44.774	-0.102	-0.102	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.919	0.979	45.064	6.203	6.203	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.027	0.018	46.007	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	250	TYR	0	-0.004	-0.010	42.152	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	251	PHE	0	0.010	0.002	39.049	-0.206	-0.206	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.872	-0.938	42.366	-6.704	-6.704	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.797	0.871	42.274	7.260	7.260	0.000	0.000	0.000	0.000
251	A	254	ALA	0	0.020	0.010	38.225	-0.123	-0.123	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.837	-0.921	38.753	-7.651	-7.651	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.867	-0.916	40.345	-7.260	-7.260	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.748	-0.868	37.348	-8.258	-8.258	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.011	-0.005	34.791	-0.218	-0.218	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.872	0.946	36.574	7.548	7.548	0.000	0.000	0.000	0.000
257	A	260	LEU	0	-0.056	-0.031	39.254	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.043	-0.027	32.405	-0.075	-0.075	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.836	0.923	33.264	9.142	9.142	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.893	0.972	35.939	7.558	7.558	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.073	-0.056	37.142	0.336	0.336	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.851	0.921	27.865	11.074	11.074	0.000	0.000	0.000	0.000
263	A	266	ASN	0	0.019	0.017	33.758	-0.139	-0.139	0.000	0.000	0.000	0.000
264	A	267	ILE	0	-0.033	-0.005	29.248	-0.237	-0.237	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.850	0.910	26.249	10.862	10.862	0.000	0.000	0.000	0.000
266	A	269	THR	0	-0.051	-0.051	27.942	-0.224	-0.224	0.000	0.000	0.000	0.000
267	A	270	HIS	1	0.838	0.889	25.443	12.009	12.009	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.022	0.027	28.344	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.789	-0.854	25.534	-12.583	-12.583	0.000	0.000	0.000	0.000
270	A	273	PHE	0	0.000	0.001	28.695	0.369	0.369	0.000	0.000	0.000	0.000
271	A	274	ALA	0	0.023	0.013	30.052	-0.275	-0.275	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.035	0.014	32.239	0.368	0.368	0.000	0.000	0.000	0.000
273	A	276	ILE	0	-0.002	0.008	34.550	0.108	0.108	0.000	0.000	0.000	0.000
274	A	277	SER	0	-0.015	-0.011	37.726	0.115	0.115	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.052	-0.035	40.648	0.141	0.141	0.000	0.000	0.000	0.000
276	A	279	ILE	0	0.061	0.013	42.226	-0.187	-0.187	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.827	-0.898	43.746	-6.770	-6.770	0.000	0.000	0.000	0.000
278	A	281	ILE	0	-0.029	-0.026	40.172	-0.088	-0.088	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.844	0.919	38.151	7.864	7.864	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.938	0.952	39.884	6.790	6.790	0.000	0.000	0.000	0.000
281	A	284	MET	0	-0.032	-0.006	42.054	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.002	-0.001	35.591	-0.092	-0.092	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.016	-0.004	37.709	-0.191	-0.191	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.838	-0.905	39.146	-7.207	-7.207	0.000	0.000	0.000	0.000
285	A	288	TYR	0	-0.018	0.000	41.341	0.080	0.080	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.028	-0.006	34.794	-0.090	-0.090	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.013	-0.010	33.421	-0.211	-0.211	0.000	0.000	0.000	0.000
288	A	291	SER	0	-0.016	-0.014	35.811	-0.170	-0.170	0.000	0.000	0.000	0.000
289	A	292	ASN	0	-0.068	-0.051	37.200	0.075	0.075	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.046	-0.014	31.509	-0.124	-0.124	0.000	0.000	0.000	0.000
291	A	294	GLU	-1	-0.715	-0.824	29.399	-9.654	-9.654	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.038	-0.004	26.169	-0.353	-0.353	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.060	0.031	28.384	0.170	0.170	0.000	0.000	0.000	0.000
294	A	297	GLY	0	-0.022	-0.011	26.077	-0.361	-0.361	0.000	0.000	0.000	0.000
295	A	298	MET	0	-0.019	0.012	26.890	0.429	0.429	0.000	0.000	0.000	0.000
296	A	299	ASP	-1	-0.869	-0.939	26.934	-10.686	-10.686	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.764	-0.878	28.332	-9.985	-9.985	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.010	-0.006	30.330	0.377	0.377	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.927	-0.958	29.986	-10.084	-10.084	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.053	0.015	31.000	0.230	0.230	0.000	0.000	0.000	0.000
301	A	304	ALA	0	0.034	0.030	33.309	0.265	0.265	0.000	0.000	0.000	0.000
302	A	305	ASN	0	-0.040	-0.040	35.840	0.466	0.466	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.014	-0.007	34.716	0.230	0.230	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.004	0.002	35.570	0.185	0.185	0.000	0.000	0.000	0.000
305	A	308	HIS	0	-0.057	-0.016	38.964	0.104	0.104	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.028	-0.015	39.832	0.173	0.173	0.000	0.000	0.000	0.000
307	A	310	LEU	0	-0.084	-0.043	38.899	0.132	0.132	0.000	0.000	0.000	0.000
308	A	311	GLY	0	0.014	0.022	42.841	0.084	0.084	0.000	0.000	0.000	0.000
309	A	312	TYR	0	-0.011	-0.011	40.875	0.093	0.093	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.840	-0.913	41.743	-7.012	-7.012	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.944	-0.958	43.104	-6.864	-6.864	0.000	0.000	0.000	0.000
312	A	315	LEU	0	0.017	0.020	37.076	-0.118	-0.118	0.000	0.000	0.000	0.000
313	A	316	SER	0	-0.038	-0.036	38.022	-0.168	-0.168	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.036	-0.043	38.354	-0.208	-0.208	0.000	0.000	0.000	0.000
315	A	318	ASN	0	0.036	0.021	38.726	0.039	0.039	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.018	-0.002	33.061	-0.178	-0.178	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.073	-0.046	34.645	-0.231	-0.231	0.000	0.000	0.000	0.000
318	A	321	LYS	1	0.737	0.868	36.676	7.524	7.524	0.000	0.000	0.000	0.000
319	A	322	ASP	-1	-0.821	-0.900	35.940	-7.836	-7.836	0.000	0.000	0.000	0.000
320	A	323	SER	0	-0.098	-0.063	30.504	-0.112	-0.112	0.000	0.000	0.000	0.000
321	A	324	PHE	0	-0.023	0.004	30.800	-0.305	-0.305	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.002	-0.005	26.275	-0.072	-0.072	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.864	-0.947	29.790	-9.370	-9.370	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.815	-0.915	32.611	-8.259	-8.259	0.000	0.000	0.000	0.000
325	A	328	VAL	0	-0.032	-0.024	28.838	0.052	0.052	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.026	-0.011	27.685	-0.141	-0.141	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.907	-0.952	31.294	-7.838	-7.838	0.000	0.000	0.000	0.000
328	A	331	GLY	0	0.036	0.005	34.656	0.126	0.126	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.031	-0.030	30.107	0.056	0.056	0.000	0.000	0.000	0.000
330	A	333	LYS	1	0.900	0.963	32.155	8.921	8.921	0.000	0.000	0.000	0.000
331	A	334	ILE	0	0.025	0.021	34.189	0.136	0.136	0.000	0.000	0.000	0.000
332	A	335	LEU	0	-0.036	-0.020	32.745	0.144	0.144	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.019	-0.002	30.200	0.075	0.075	0.000	0.000	0.000	0.000
334	A	337	ASP	-1	-0.836	-0.877	34.479	-8.029	-8.029	0.000	0.000	0.000	0.000
335	A	338	LYS	1	0.879	0.963	38.092	7.553	7.553	0.000	0.000	0.000	0.000
336	A	339	PHE	0	0.008	-0.007	35.898	0.196	0.196	0.000	0.000	0.000	0.000
337	A	340	LYS	1	0.895	0.921	35.933	7.471	7.471	0.000	0.000	0.000	0.000
338	A	341	ASN	0	-0.019	-0.014	35.157	-0.099	-0.099	0.000	0.000	0.000	0.000
339	A	342	LEU	0	-0.031	0.011	31.178	-0.316	-0.316	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.790	-0.865	27.977	-10.697	-10.697	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.008	-0.016	23.944	-0.088	-0.088	0.000	0.000	0.000	0.000
342	A	345	VAL	0	0.005	0.009	27.414	0.035	0.035	0.000	0.000	0.000	0.000
343	A	346	GLN	0	-0.032	-0.018	22.340	-0.250	-0.250	0.000	0.000	0.000	0.000
344	A	347	VAL	0	0.023	0.024	25.012	0.284	0.284	0.000	0.000	0.000	0.000
345	A	348	HIS	1	0.846	0.919	22.439	11.840	11.840	0.000	0.000	0.000	0.000
346	A	349	THR	0	0.025	0.008	23.056	0.328	0.328	0.000	0.000	0.000	0.000
347	A	350	ILE	0	-0.007	-0.006	22.252	-0.628	-0.628	0.000	0.000	0.000	0.000
348	A	351	TYR	0	0.024	0.030	21.698	-0.578	-0.578	0.000	0.000	0.000	0.000
349	A	352	TYR	0	0.009	-0.007	20.296	-0.643	-0.643	0.000	0.000	0.000	0.000
350	A	353	ILE	0	-0.007	0.008	18.004	0.272	0.272	0.000	0.000	0.000	0.000
351	A	354	LEU	0	0.009	0.017	20.651	-0.370	-0.370	0.000	0.000	0.000	0.000
352	A	355	PHE	0	-0.002	-0.024	19.756	-0.036	-0.036	0.000	0.000	0.000	0.000
353	A	356	VAL	0	0.037	0.016	23.631	0.071	0.071	0.000	0.000	0.000	0.000
354	A	357	CYS	0	-0.023	0.001	25.104	-0.068	-0.068	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.932	0.968	28.143	9.194	9.194	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.019	-0.018	29.448	-0.358	-0.358	0.000	0.000	0.000	0.000
357	A	360	ASP	-1	-0.918	-0.970	30.176	-9.433	-9.433	0.000	0.000	0.000	0.000
358	A	361	ASN	0	-0.024	-0.010	25.673	-0.440	-0.440	0.000	0.000	0.000	0.000
359	A	362	PRO	0	0.014	-0.013	25.943	-0.140	-0.140	0.000	0.000	0.000	0.000
360	A	363	LEU	0	-0.041	-0.003	20.273	-0.270	-0.270	0.000	0.000	0.000	0.000
361	A	364	SER	0	-0.005	-0.019	20.805	0.390	0.390	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.893	0.937	20.789	12.813	12.813	0.000	0.000	0.000	0.000
363	A	366	GLU	-1	-0.830	-0.928	17.639	-13.741	-13.741	0.000	0.000	0.000	0.000
364	A	367	GLU	-1	-0.777	-0.854	16.704	-15.048	-15.048	0.000	0.000	0.000	0.000
365	A	368	LEU	0	0.031	0.014	17.249	-0.660	-0.660	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.809	-0.892	16.147	-15.340	-15.340	0.000	0.000	0.000	0.000
367	A	370	GLU	-1	-0.914	-0.917	11.877	-21.832	-21.832	0.000	0.000	0.000	0.000
368	A	371	CYS	0	-0.076	-0.030	12.946	-1.127	-1.127	0.000	0.000	0.000	0.000
369	A	372	LEU	0	-0.006	0.005	15.131	-0.526	-0.526	0.000	0.000	0.000	0.000
370	A	373	GLU	-1	-0.784	-0.854	10.940	-20.746	-20.746	0.000	0.000	0.000	0.000
371	A	374	PHE	0	0.017	0.017	9.595	-1.303	-1.303	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.041	-0.026	11.189	-0.270	-0.270	0.000	0.000	0.000	0.000
373	A	376	THR	0	0.027	-0.018	13.222	0.366	0.366	0.000	0.000	0.000	0.000
374	A	377	ILE	0	-0.008	0.028	6.987	0.093	0.093	0.000	0.000	0.000	0.000
375	A	378	LEU	0	0.014	0.025	10.634	-0.389	-0.389	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.017	0.002	12.655	0.627	0.627	0.000	0.000	0.000	0.000
377	A	380	SER	0	-0.022	-0.024	12.141	0.131	0.131	0.000	0.000	0.000	0.000
378	A	381	THR	0	-0.005	-0.017	10.483	-0.264	-0.264	0.000	0.000	0.000	0.000
379	A	382	LYS	1	0.856	0.935	12.729	16.183	16.183	0.000	0.000	0.000	0.000
380	A	383	ALA	0	-0.011	0.005	16.154	1.002	1.002	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.848	0.914	13.063	21.178	21.178	0.000	0.000	0.000	0.000
382	A	385	LEU	0	0.026	0.009	12.178	0.705	0.705	0.000	0.000	0.000	0.000
383	A	386	GLY	0	-0.028	-0.001	16.540	0.730	0.730	0.000	0.000	0.000	0.000
384	A	387	ASN	0	-0.094	-0.065	17.759	1.039	1.039	0.000	0.000	0.000	0.000
385	A	388	ILE	0	0.005	0.010	12.251	-0.719	-0.719	0.000	0.000	0.000	0.000
386	A	389	ARG	0	-0.049	-0.026	13.836	0.834	0.834	0.000	0.000	0.000	0.000
387	A	390	ALA	0	0.005	-0.002	10.565	0.442	0.442	0.000	0.000	0.000	0.000
388	A	391	ILE	0	0.024	0.002	6.020	-0.921	-0.921	0.000	0.000	0.000	0.000
389	A	392	ASP	-1	-0.898	-0.944	5.706	-51.333	-51.333	0.000	0.000	0.000	0.000
390	A	393	ASP	-1	-0.731	-0.871	6.796	-28.343	-28.343	0.000	0.000	0.000	0.000
391	A	394	LEU	0	-0.012	-0.007	6.241	1.532	1.532	0.000	0.000	0.000	0.000
394	A	397	GLY	0	0.038	0.019	8.691	1.638	1.638	0.000	0.000	0.000	0.000
396	A	399	LYS	1	0.824	0.904	6.602	28.664	28.664	0.000	0.000	0.000	0.000
397	A	400	ILE	0	-0.043	0.003	8.491	2.300	2.300	0.000	0.000	0.000	0.000
398	A	401	PRO	0	0.031	0.028	11.237	-0.861	-0.861	0.000	0.000	0.000	0.000
399	A	402	HIS	1	0.809	0.874	12.437	19.679	19.679	0.000	0.000	0.000	0.000
400	A	403	ASN	0	-0.022	-0.021	15.127	0.879	0.879	0.000	0.000	0.000	0.000
401	A	404	LYS	1	0.965	0.973	18.697	11.688	11.688	0.000	0.000	0.000	0.000
402	A	405	TYR	0	0.031	0.019	21.283	0.339	0.339	0.000	0.000	0.000	0.000
403	A	406	GLY	0	0.004	-0.010	19.455	0.254	0.254	0.000	0.000	0.000	0.000
404	A	407	ASP	-1	-0.878	-0.942	19.222	-14.122	-14.122	0.000	0.000	0.000	0.000
405	A	408	LEU	0	0.017	0.015	21.429	0.233	0.233	0.000	0.000	0.000	0.000
406	A	409	LEU	0	0.007	-0.009	22.743	0.232	0.232	0.000	0.000	0.000	0.000
407	A	410	LYS	1	0.820	0.900	17.114	15.484	15.484	0.000	0.000	0.000	0.000
408	A	411	GLU	-1	-0.848	-0.907	22.633	-10.172	-10.172	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.017	-0.012	25.328	0.279	0.279	0.000	0.000	0.000	0.000
410	A	413	ALA	0	0.026	0.003	24.641	0.237	0.237	0.000	0.000	0.000	0.000
411	A	414	GLU	-1	-0.905	-0.955	23.981	-11.103	-11.103	0.000	0.000	0.000	0.000
412	A	415	LYS	1	0.818	0.892	26.187	10.097	10.097	0.000	0.000	0.000	0.000
413	A	416	PHE	0	-0.009	0.001	29.169	0.388	0.388	0.000	0.000	0.000	0.000
414	A	417	ASN	0	-0.073	-0.024	25.060	0.061	0.061	0.000	0.000	0.000	0.000
415	A	418	ASP	-1	-0.774	-0.893	29.271	-8.624	-8.624	0.000	0.000	0.000	0.000
416	A	419	ASN	0	-0.053	-0.045	31.870	-0.191	-0.191	0.000	0.000	0.000	0.000
417	A	420	ASN	0	-0.063	-0.025	34.056	0.194	0.194	0.000	0.000	0.000	0.000
418	A	421	TYR	0	-0.075	-0.067	30.845	-0.057	-0.057	0.000	0.000	0.000	0.000
419	A	422	LYS	1	0.843	0.948	25.626	10.881	10.881	0.000	0.000	0.000	0.000
420	A	423	ILE	0	0.002	-0.005	25.120	-0.110	-0.110	0.000	0.000	0.000	0.000
421	A	424	ALA	0	0.013	0.011	20.021	-0.290	-0.290	0.000	0.000	0.000	0.000
422	A	425	LEU	0	0.027	0.010	20.141	0.070	0.070	0.000	0.000	0.000	0.000
423	A	426	SER	0	-0.053	-0.034	14.824	-0.617	-0.617	0.000	0.000	0.000	0.000
424	A	427	PRO	0	0.035	0.033	16.616	0.343	0.343	0.000	0.000	0.000	0.000
425	A	428	SER	0	-0.023	-0.030	16.282	-1.167	-1.167	0.000	0.000	0.000	0.000
426	A	429	ARG	1	0.893	0.948	8.149	26.151	26.151	0.000	0.000	0.000	0.000
427	A	430	TYR	0	-0.021	-0.007	14.863	-0.266	-0.266	0.000	0.000	0.000	0.000
428	A	431	VAL	0	0.021	0.002	15.911	-0.391	-0.391	0.000	0.000	0.000	0.000
429	A	432	GLU	-1	-0.822	-0.905	18.613	-11.670	-11.670	0.000	0.000	0.000	0.000
430	A	433	LYS	1	0.906	0.953	20.964	12.379	12.379	0.000	0.000	0.000	0.000
431	A	434	PRO	0	0.039	0.042	19.757	-0.461	-0.461	0.000	0.000	0.000	0.000
432	A	435	LYS	1	0.873	0.948	19.951	14.372	14.372	0.000	0.000	0.000	0.000
433	A	436	SER	0	-0.026	-0.014	21.472	0.643	0.643	0.000	0.000	0.000	0.000
434	A	437	THR	0	-0.021	-0.051	21.802	-0.538	-0.538	0.000	0.000	0.000	0.000
435	A	438	VAL	0	0.021	0.010	23.856	-0.124	-0.124	0.000	0.000	0.000	0.000
436	A	439	GLY	0	0.047	0.021	22.759	-0.570	-0.570	0.000	0.000	0.000	0.000
437	A	440	LEU	0	-0.039	0.006	18.774	-0.608	-0.608	0.000	0.000	0.000	0.000
438	A	441	GLY	0	0.026	0.021	20.439	-0.461	-0.461	0.000	0.000	0.000	0.000
439	A	442	ASP	-1	-0.757	-0.882	21.980	-12.792	-12.792	0.000	0.000	0.000	0.000
440	A	443	THR	0	-0.029	-0.014	16.342	-0.501	-0.501	0.000	0.000	0.000	0.000
441	A	444	ILE	0	-0.034	-0.009	17.017	-0.664	-0.664	0.000	0.000	0.000	0.000
442	A	445	SER	0	-0.012	-0.044	18.553	-0.324	-0.324	0.000	0.000	0.000	0.000
443	A	446	SER	0	-0.044	-0.034	19.770	-0.146	-0.146	0.000	0.000	0.000	0.000
444	A	447	GLY	0	0.023	0.002	16.179	-0.230	-0.230	0.000	0.000	0.000	0.000
445	A	448	ALA	0	0.012	0.009	16.578	-0.378	-0.378	0.000	0.000	0.000	0.000
446	A	449	PHE	0	-0.004	-0.008	17.962	0.152	0.152	0.000	0.000	0.000	0.000
447	A	450	VAL	0	0.055	0.013	17.613	0.324	0.324	0.000	0.000	0.000	0.000
448	A	451	TYR	0	-0.045	-0.034	11.554	-0.648	-0.648	0.000	0.000	0.000	0.000
449	A	452	TYR	0	0.002	-0.026	16.837	0.128	0.128	0.000	0.000	0.000	0.000
450	A	453	VAL	0	0.001	-0.013	20.008	0.403	0.403	0.000	0.000	0.000	0.000
451	A	454	SER	0	-0.011	-0.011	17.266	0.298	0.298	0.000	0.000	0.000	0.000
452	A	455	LEU	0	-0.019	-0.005	15.549	0.174	0.174	0.000	0.000	0.000	0.000
453	A	456	LEU	0	-0.005	0.002	19.321	0.496	0.496	0.000	0.000	0.000	0.000
454	A	457	ASN	0	-0.048	-0.029	22.305	0.988	0.988	0.000	0.000	0.000	0.000
455	A	458	LYS	1	0.948	0.969	15.050	18.744	18.744	0.000	0.000	0.000	0.000
456	A	459	LYS	1	0.824	0.901	21.196	13.310	13.310	0.000	0.000	0.000	0.000
457	A	460	ARG	1	0.822	0.915	23.412	11.930	11.930	0.000	0.000	0.000	0.000
458	A	461	MET	-1	-0.915	-0.928	24.339	-11.632	-11.632	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)