FMO DATABASE

FMODB ID: 723MK

Calculation Name: 3OQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q99K23

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7222693.737127
FMO2-HF: Nuclear repulsion	7053982.725282
FMO2-HF: Total energy	-168711.011845
FMO2-MP2: Total energy	-169201.205767

3D Structure

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:1:MET)

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

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.
-2.661	0.382	0.011	-1.088	-1.966	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.033

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	3	ILE	0	-0.081	-0.021	3.853	1.599	3.198	-0.015	-0.760	-0.824	0.002
4	A	4	LEU	0	0.000	0.013	6.651	-0.162	-0.162	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.032	0.017	9.258	0.112	0.112	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.784	0.871	12.952	-0.302	-0.302	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.022	0.003	15.613	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.871	0.923	18.064	-0.215	-0.215	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.055	0.022	21.924	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.013	0.000	25.663	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.006	0.003	28.198	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.902	-0.942	32.360	0.039	0.039	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.022	-0.016	33.974	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.010	0.003	37.355	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.025	-0.016	39.071	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.071	0.026	43.395	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.034	-0.013	44.871	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.044	0.013	48.132	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.033	-0.038	51.221	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.036	0.017	53.181	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.929	0.975	48.263	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.889	-0.952	47.651	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.041	-0.015	47.378	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.004	0.006	47.737	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.053	0.030	42.935	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.970	1.005	40.686	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.058	0.010	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.033	-0.009	42.285	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.006	0.004	36.328	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.880	0.911	34.478	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.046	-0.012	38.164	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.019	-0.018	37.537	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.053	0.020	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.042	-0.015	34.301	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.886	-0.950	35.596	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.019	0.012	30.496	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.011	-0.004	30.466	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.026	0.033	31.521	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.864	0.944	32.898	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.004	0.009	27.422	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.042	-0.034	28.120	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.037	-0.017	29.553	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.796	-0.956	29.300	-0.154	-0.154	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.002	-0.002	30.580	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.065	-0.021	24.619	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.099	0.053	26.235	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.035	-0.042	20.853	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.829	0.933	22.106	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.027	0.003	15.872	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.041	0.042	17.784	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.048	-0.020	17.169	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.101	-0.023	17.472	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.071	-0.087	19.339	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.033	0.007	22.170	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.035	0.012	23.232	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.080	-0.031	22.980	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.126	0.034	22.971	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.090	-0.018	18.581	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.054	0.014	20.933	0.030	0.030	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.090	-0.037	19.312	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.887	-0.971	21.782	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.023	0.062	25.383	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.072	-0.027	24.561	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.116	-0.075	25.197	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.068	0.074	27.250	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.981	-1.015	28.695	-0.228	-0.228	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.017	0.027	26.697	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.028	-0.004	21.808	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.853	-0.918	21.940	-0.274	-0.274	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.046	-0.046	18.150	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.036	0.039	16.063	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.001	-0.012	11.673	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	CYS	0	0.030	0.040	9.882	0.035	0.035	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.980	0.985	6.621	1.265	1.265	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.122	-0.085	8.517	0.145	0.145	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.073	0.057	11.435	0.073	0.073	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.005	7.202	0.069	0.069	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.828	0.920	10.427	0.434	0.434	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.102	0.035	12.596	0.039	0.039	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.039	0.019	12.547	0.041	0.041	0.000	0.000	0.000	0.000
81	A	103	THR	0	0.021	-0.006	4.860	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	104	GLN	0	-0.072	-0.034	3.604	-0.291	0.548	0.021	-0.254	-0.606	-0.001
83	A	105	GLN	0	0.027	0.021	4.054	-1.118	-0.909	-0.001	-0.022	-0.187	0.000
84	A	106	ILE	0	0.020	0.008	6.499	-0.253	-0.253	0.000	0.000	0.000	0.000
85	A	107	VAL	0	0.008	-0.004	10.257	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.009	0.006	12.600	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	109	ILE	0	0.021	0.015	15.691	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.762	-0.869	18.925	0.078	0.078	0.000	0.000	0.000	0.000
89	A	111	LEU	0	-0.017	-0.021	22.633	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	112	MET	0	-0.066	-0.032	24.723	0.019	0.019	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.005	-0.023	28.268	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	114	GLU	-1	-0.933	-0.957	31.365	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	115	ILE	0	-0.019	0.004	31.317	0.008	0.008	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.039	-0.011	35.064	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	134	HIS	0	-0.001	-0.014	48.805	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	TYR	0	-0.025	-0.021	47.001	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.004	0.026	41.662	0.003	0.003	0.000	0.000	0.000	0.000
98	A	137	ASN	0	0.058	0.013	40.637	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	138	MET	0	-0.043	-0.020	34.807	0.006	0.006	0.000	0.000	0.000	0.000
100	A	139	SER	0	0.030	0.032	33.227	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.016	-0.002	29.193	0.010	0.010	0.000	0.000	0.000	0.000
102	A	141	PRO	0	0.018	0.008	26.088	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.031	-0.006	22.782	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.764	-0.880	19.157	0.222	0.222	0.000	0.000	0.000	0.000
105	A	144	ALA	0	-0.035	0.006	19.022	0.001	0.001	0.000	0.000	0.000	0.000
106	A	145	VAL	0	-0.014	0.005	13.184	0.017	0.017	0.000	0.000	0.000	0.000
107	A	146	VAL	0	-0.008	-0.004	13.402	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	147	SER	0	-0.015	-0.005	7.422	0.276	0.276	0.000	0.000	0.000	0.000
109	A	148	VAL	0	-0.043	-0.026	8.825	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	149	ALA	0	0.138	0.076	7.132	-0.462	-0.462	0.000	0.000	0.000	0.000
111	A	150	PRO	0	-0.010	-0.015	3.499	0.298	0.586	0.007	-0.045	-0.250	0.000
112	A	151	GLU	-1	-0.914	-0.969	6.770	-2.312	-2.312	0.000	0.000	0.000	0.000
113	A	152	GLU	-1	-0.943	-0.958	9.749	-0.753	-0.753	0.000	0.000	0.000	0.000
114	A	153	SER	0	0.009	-0.006	12.180	0.065	0.065	0.000	0.000	0.000	0.000
115	A	154	TRP	0	-0.008	-0.024	14.131	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	155	GLY	0	0.070	0.036	15.607	0.049	0.049	0.000	0.000	0.000	0.000
117	A	156	LYS	1	0.889	0.939	16.406	0.616	0.616	0.000	0.000	0.000	0.000
118	A	157	VAL	0	0.005	0.012	13.598	0.000	0.000	0.000	0.000	0.000	0.000
119	A	158	ARG	1	0.945	0.954	16.305	0.292	0.292	0.000	0.000	0.000	0.000
120	A	159	LYS	1	0.934	0.969	19.764	0.285	0.285	0.000	0.000	0.000	0.000
121	A	160	LEU	0	-0.031	-0.008	14.213	0.024	0.024	0.000	0.000	0.000	0.000
122	A	161	LEU	0	-0.019	-0.033	15.458	0.040	0.040	0.000	0.000	0.000	0.000
123	A	162	VAL	0	0.025	0.018	18.581	0.039	0.039	0.000	0.000	0.000	0.000
124	A	163	ASP	-1	-0.835	-0.926	20.299	-0.228	-0.228	0.000	0.000	0.000	0.000
125	A	164	ALA	0	-0.094	-0.047	18.128	0.026	0.026	0.000	0.000	0.000	0.000
126	A	165	ILE	0	0.010	0.010	20.109	0.035	0.035	0.000	0.000	0.000	0.000
127	A	166	LEU	0	0.043	0.018	22.768	0.023	0.023	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.912	0.961	17.477	0.207	0.207	0.000	0.000	0.000	0.000
129	A	168	GLN	0	-0.010	-0.019	21.405	0.020	0.020	0.000	0.000	0.000	0.000
130	A	169	LEU	0	0.046	0.010	24.355	0.016	0.016	0.000	0.000	0.000	0.000
131	A	170	VAL	0	-0.020	-0.002	27.010	0.008	0.008	0.000	0.000	0.000	0.000
132	A	171	ASP	-1	-0.929	-0.975	24.045	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	172	VAL	0	-0.032	-0.023	27.492	0.015	0.015	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.761	-0.864	29.620	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	174	LYS	1	0.909	0.952	28.019	0.015	0.015	0.000	0.000	0.000	0.000
136	A	175	CYS	0	-0.001	0.012	29.717	0.008	0.008	0.000	0.000	0.000	0.000
137	A	176	ILE	0	0.035	0.016	31.708	0.004	0.004	0.000	0.000	0.000	0.000
138	A	177	LEU	0	-0.039	-0.018	34.805	0.002	0.002	0.000	0.000	0.000	0.000
139	A	178	ARG	1	0.832	0.937	31.743	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	179	TYR	0	-0.024	-0.034	31.158	0.007	0.007	0.000	0.000	0.000	0.000
141	A	180	MET	0	-0.036	0.004	36.950	0.003	0.003	0.000	0.000	0.000	0.000
142	A	181	LYS	1	0.968	0.989	39.609	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	182	GLY	0	-0.001	-0.010	42.705	0.000	0.000	0.000	0.000	0.000	0.000
144	A	183	THR	0	-0.003	-0.040	44.704	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	184	SER	0	-0.031	0.028	42.600	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	185	ILE	0	0.005	0.000	37.477	0.002	0.002	0.000	0.000	0.000	0.000
147	A	186	VAL	0	0.023	0.010	34.740	0.004	0.004	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.070	0.021	31.255	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	188	PRO	0	-0.089	-0.049	29.163	0.011	0.011	0.000	0.000	0.000	0.000
150	A	189	GLU	-1	-0.864	-0.947	26.632	0.130	0.130	0.000	0.000	0.000	0.000
151	A	190	PRO	0	-0.027	-0.001	21.821	0.009	0.009	0.000	0.000	0.000	0.000
152	A	191	LEU	0	0.011	-0.004	20.824	0.027	0.027	0.000	0.000	0.000	0.000
153	A	192	HIS	1	0.860	0.920	15.740	-0.240	-0.240	0.000	0.000	0.000	0.000
154	A	193	PHE	0	0.048	0.026	17.210	0.066	0.066	0.000	0.000	0.000	0.000
155	A	194	GLN	0	0.040	0.014	10.187	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	195	LEU	0	-0.009	-0.001	14.082	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.005	-0.009	13.234	0.080	0.080	0.000	0.000	0.000	0.000
158	A	197	GLY	0	0.006	0.010	11.641	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.982	1.000	11.326	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	199	LYS	1	0.948	0.984	4.461	-1.576	-1.468	-0.001	-0.007	-0.099	0.000
161	A	200	ASN	0	0.020	0.006	7.998	0.070	0.070	0.000	0.000	0.000	0.000
162	A	201	LEU	0	-0.009	-0.005	10.239	0.090	0.090	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.023	0.002	13.039	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	203	THR	0	-0.006	-0.002	16.484	0.065	0.065	0.000	0.000	0.000	0.000
165	A	204	VAL	0	-0.018	0.016	19.444	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	205	LEU	0	0.018	0.025	22.980	0.019	0.019	0.000	0.000	0.000	0.000
167	A	206	TYR	0	-0.043	-0.030	24.886	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	207	PRO	0	-0.006	0.019	28.523	0.000	0.000	0.000	0.000	0.000	0.000
169	A	208	SER	0	0.028	0.014	31.566	0.005	0.005	0.000	0.000	0.000	0.000
170	A	209	GLY	0	0.022	0.006	32.495	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.023	-0.002	33.940	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	211	PRO	0	0.088	0.039	32.974	0.012	0.012	0.000	0.000	0.000	0.000
173	A	212	ASP	-1	-0.748	-0.900	29.040	0.192	0.192	0.000	0.000	0.000	0.000
174	A	213	ASP	-1	-1.006	-0.974	31.717	0.118	0.118	0.000	0.000	0.000	0.000
175	A	214	GLN	0	-0.008	-0.012	34.720	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.034	-0.009	30.197	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	216	GLN	0	-0.039	-0.024	30.936	0.009	0.009	0.000	0.000	0.000	0.000
178	A	217	ALA	0	0.044	0.019	31.199	0.002	0.002	0.000	0.000	0.000	0.000
179	A	218	TYR	0	0.026	0.024	26.034	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.945	1.008	26.774	-0.155	-0.155	0.000	0.000	0.000	0.000
181	A	220	LYS	1	0.929	0.961	26.974	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	221	GLU	-1	-0.817	-0.907	27.912	0.052	0.052	0.000	0.000	0.000	0.000
183	A	222	LEU	0	0.006	-0.003	23.198	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	223	HIS	1	0.758	0.875	23.459	-0.169	-0.169	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.863	-0.929	24.132	0.072	0.072	0.000	0.000	0.000	0.000
186	A	225	LEU	0	-0.046	-0.010	22.522	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	226	PHE	0	-0.052	-0.033	17.882	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	227	ASN	0	-0.007	0.005	20.404	0.014	0.014	0.000	0.000	0.000	0.000
189	A	228	LEU	0	-0.063	-0.025	19.243	0.025	0.025	0.000	0.000	0.000	0.000
190	A	229	PRO	0	0.041	0.025	22.934	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	230	HIS	0	-0.041	-0.046	25.879	0.016	0.016	0.000	0.000	0.000	0.000
192	A	231	ASP	-1	-0.864	-0.931	27.134	0.211	0.211	0.000	0.000	0.000	0.000
193	A	232	ARG	1	0.905	0.965	21.415	-0.351	-0.351	0.000	0.000	0.000	0.000
194	A	233	PRO	0	-0.063	-0.028	25.316	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	234	TYR	0	0.025	0.009	19.386	0.042	0.042	0.000	0.000	0.000	0.000
196	A	235	PHE	0	0.016	0.004	19.809	0.024	0.024	0.000	0.000	0.000	0.000
197	A	236	LYS	1	0.908	0.960	23.436	-0.242	-0.242	0.000	0.000	0.000	0.000
198	A	237	ARG	1	0.927	0.958	24.026	-0.134	-0.134	0.000	0.000	0.000	0.000
199	A	238	ILE	0	-0.023	-0.007	23.475	0.017	0.017	0.000	0.000	0.000	0.000
200	A	239	ASN	0	-0.078	-0.034	21.275	0.003	0.003	0.000	0.000	0.000	0.000
201	A	240	ALA	0	-0.030	-0.004	19.371	0.038	0.038	0.000	0.000	0.000	0.000
202	A	241	TYR	0	-0.022	-0.012	10.021	0.025	0.025	0.000	0.000	0.000	0.000
203	A	242	HIS	0	0.020	0.011	15.471	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	243	PHE	0	-0.025	-0.015	12.867	0.131	0.131	0.000	0.000	0.000	0.000
205	A	244	PRO	0	-0.019	-0.020	10.279	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.875	-0.937	13.282	0.576	0.576	0.000	0.000	0.000	0.000
207	A	246	GLU	-1	-0.894	-0.944	14.838	0.310	0.310	0.000	0.000	0.000	0.000
208	A	247	LEU	0	-0.002	-0.003	18.524	0.045	0.045	0.000	0.000	0.000	0.000
209	A	248	TYR	0	-0.018	-0.023	18.835	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	249	LYS	1	0.961	0.973	23.690	-0.306	-0.306	0.000	0.000	0.000	0.000
211	A	250	ASP	-1	-0.819	-0.882	26.945	0.316	0.316	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.063	0.045	26.834	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	252	TYR	0	-0.055	-0.013	27.056	0.006	0.006	0.000	0.000	0.000	0.000
214	A	253	ILE	0	0.015	0.016	22.040	0.032	0.032	0.000	0.000	0.000	0.000
215	A	254	ARG	1	0.742	0.812	20.880	-0.434	-0.434	0.000	0.000	0.000	0.000
216	A	255	ASN	0	-0.055	-0.053	18.734	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	256	PRO	0	0.116	0.052	19.121	0.074	0.074	0.000	0.000	0.000	0.000
218	A	257	HIS	0	0.033	0.012	19.500	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	258	THR	0	-0.073	-0.033	15.208	0.033	0.033	0.000	0.000	0.000	0.000
220	A	259	TYR	0	-0.023	-0.013	10.164	0.147	0.147	0.000	0.000	0.000	0.000
221	A	260	LEU	0	0.017	0.032	16.751	-0.079	-0.079	0.000	0.000	0.000	0.000
222	A	261	SER	0	0.001	0.008	17.710	0.064	0.064	0.000	0.000	0.000	0.000
223	A	262	PRO	0	-0.021	-0.018	17.030	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	263	PRO	0	-0.047	-0.006	20.098	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	264	ASN	0	0.045	-0.005	22.898	0.027	0.027	0.000	0.000	0.000	0.000
226	A	265	ILE	0	-0.097	-0.026	21.181	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.839	-0.928	24.634	0.218	0.218	0.000	0.000	0.000	0.000
228	A	267	GLY	0	-0.034	-0.025	24.951	0.008	0.008	0.000	0.000	0.000	0.000
229	A	268	SER	0	-0.058	-0.028	23.621	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	269	MET	0	-0.002	0.013	24.058	0.007	0.007	0.000	0.000	0.000	0.000
231	A	270	ILE	0	0.006	-0.016	20.383	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	271	CYS	0	-0.053	0.004	21.752	0.019	0.019	0.000	0.000	0.000	0.000
233	A	272	VAL	0	0.029	0.016	19.534	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	273	VAL	0	0.006	-0.004	21.990	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.054	-0.016	20.249	0.025	0.025	0.000	0.000	0.000	0.000
236	A	275	GLY	0	-0.002	-0.005	19.569	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	276	THR	0	-0.049	-0.016	18.497	0.030	0.030	0.000	0.000	0.000	0.000
238	A	277	TYR	0	0.010	-0.026	21.132	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	278	ALA	0	0.055	0.020	23.657	0.042	0.042	0.000	0.000	0.000	0.000
240	A	279	TYR	0	-0.012	-0.022	25.984	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	280	HIS	0	0.002	-0.001	27.954	0.004	0.004	0.000	0.000	0.000	0.000
242	A	281	HIS	1	0.769	0.867	30.233	-0.267	-0.267	0.000	0.000	0.000	0.000
243	A	282	TYR	0	0.038	0.003	33.516	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	283	MET	0	-0.049	-0.011	35.664	0.006	0.006	0.000	0.000	0.000	0.000
245	A	284	GLN	0	0.063	0.041	31.033	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.854	-0.952	36.612	0.192	0.192	0.000	0.000	0.000	0.000
247	A	286	ARG	1	0.880	0.937	38.574	-0.154	-0.154	0.000	0.000	0.000	0.000
248	A	287	ILE	0	-0.024	0.000	40.749	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	288	ASP	-1	-0.844	-0.928	41.317	0.147	0.147	0.000	0.000	0.000	0.000
250	A	289	ASP	-1	-0.771	-0.900	39.915	0.176	0.176	0.000	0.000	0.000	0.000
251	A	290	ASN	0	0.023	0.008	41.505	0.010	0.010	0.000	0.000	0.000	0.000
252	A	291	GLY	0	-0.015	-0.012	42.445	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	292	TRP	0	-0.065	-0.020	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	293	GLY	0	0.057	0.021	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	294	SER	0	-0.035	-0.021	38.343	0.006	0.006	0.000	0.000	0.000	0.000
256	A	295	ALA	0	0.052	0.012	37.670	0.011	0.011	0.000	0.000	0.000	0.000
257	A	296	TYR	0	-0.047	-0.033	38.019	0.006	0.006	0.000	0.000	0.000	0.000
258	A	297	ARG	1	0.754	0.894	34.917	-0.196	-0.196	0.000	0.000	0.000	0.000
259	A	298	SER	0	0.001	0.015	33.348	0.013	0.013	0.000	0.000	0.000	0.000
260	A	299	LEU	0	0.035	0.012	33.179	0.015	0.015	0.000	0.000	0.000	0.000
261	A	300	GLN	0	0.002	-0.015	33.538	0.016	0.016	0.000	0.000	0.000	0.000
262	A	301	THR	0	0.006	0.009	28.149	0.006	0.006	0.000	0.000	0.000	0.000
263	A	302	ILE	0	-0.042	-0.017	29.337	0.021	0.021	0.000	0.000	0.000	0.000
264	A	303	CYS	0	-0.013	-0.016	30.507	0.003	0.003	0.000	0.000	0.000	0.000
265	A	304	SER	0	0.027	0.019	27.542	0.016	0.016	0.000	0.000	0.000	0.000
266	A	305	TRP	0	-0.019	-0.002	23.957	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	306	PHE	0	-0.014	-0.018	26.577	0.014	0.014	0.000	0.000	0.000	0.000
268	A	307	ARG	1	0.902	0.974	28.493	-0.258	-0.258	0.000	0.000	0.000	0.000
269	A	308	HIS	0	0.064	0.042	22.877	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	309	GLN	0	-0.057	-0.019	22.103	0.056	0.056	0.000	0.000	0.000	0.000
271	A	310	GLY	0	0.005	0.005	24.714	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	311	TYR	0	-0.051	-0.041	26.714	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	312	THR	0	-0.029	-0.009	30.390	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.827	-0.919	31.248	0.189	0.189	0.000	0.000	0.000	0.000
275	A	314	ARG	1	0.928	0.985	33.349	-0.155	-0.155	0.000	0.000	0.000	0.000
276	A	315	SER	0	-0.018	-0.008	34.205	0.012	0.012	0.000	0.000	0.000	0.000
277	A	316	ILE	0	-0.004	-0.015	30.627	0.003	0.003	0.000	0.000	0.000	0.000
278	A	317	PRO	0	-0.014	0.011	34.794	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	318	THR	0	0.033	0.035	37.884	0.006	0.006	0.000	0.000	0.000	0.000
280	A	319	HIS	0	0.072	0.009	39.508	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	320	ARG	1	0.956	0.979	42.501	-0.113	-0.113	0.000	0.000	0.000	0.000
282	A	321	GLU	-1	-0.861	-0.942	40.798	0.147	0.147	0.000	0.000	0.000	0.000
283	A	322	ILE	0	0.019	0.018	40.260	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	323	GLN	0	0.004	-0.006	43.188	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	324	GLN	0	-0.029	-0.005	46.625	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	325	ALA	0	0.053	0.026	44.141	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	326	LEU	0	0.021	0.002	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	327	VAL	0	-0.085	-0.036	47.957	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	328	ASP	-1	-0.954	-0.976	48.199	0.103	0.103	0.000	0.000	0.000	0.000
290	A	329	ALA	0	-0.074	-0.041	47.420	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	330	GLY	0	-0.015	0.004	49.508	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	331	ASP	-1	-0.937	-0.964	49.647	0.111	0.111	0.000	0.000	0.000	0.000
293	A	332	LYS	1	0.864	0.933	49.679	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	333	PRO	0	0.022	0.022	52.982	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	334	ALA	0	0.132	0.035	54.175	0.003	0.003	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.035	-0.020	54.331	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	PHE	0	-0.002	0.005	47.811	0.001	0.001	0.000	0.000	0.000	0.000
298	A	337	VAL	0	0.027	0.023	49.516	0.005	0.005	0.000	0.000	0.000	0.000
299	A	338	GLY	0	-0.080	-0.042	49.594	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	339	SER	0	-0.076	-0.026	50.307	0.001	0.001	0.000	0.000	0.000	0.000
301	A	340	ARG	1	0.985	0.985	48.173	-0.110	-0.110	0.000	0.000	0.000	0.000
302	A	341	GLN	0	0.001	0.006	48.531	0.002	0.002	0.000	0.000	0.000	0.000
303	A	342	TRP	0	0.041	0.040	44.860	0.005	0.005	0.000	0.000	0.000	0.000
304	A	343	ILE	0	-0.032	-0.010	41.634	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	344	GLY	0	0.055	0.023	43.140	0.006	0.006	0.000	0.000	0.000	0.000
306	A	345	SER	0	-0.034	-0.056	40.533	0.000	0.000	0.000	0.000	0.000	0.000
307	A	346	ILE	0	-0.002	0.007	41.627	0.004	0.004	0.000	0.000	0.000	0.000
308	A	347	GLU	-1	-0.763	-0.892	44.186	0.135	0.135	0.000	0.000	0.000	0.000
309	A	348	VAL	0	-0.020	-0.019	37.477	0.002	0.002	0.000	0.000	0.000	0.000
310	A	349	GLN	0	-0.005	-0.007	39.582	0.000	0.000	0.000	0.000	0.000	0.000
311	A	350	MET	0	0.032	0.031	40.601	0.001	0.001	0.000	0.000	0.000	0.000
312	A	351	VAL	0	0.006	0.000	40.110	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	352	LEU	0	-0.041	-0.049	35.358	0.003	0.003	0.000	0.000	0.000	0.000
314	A	353	ASN	0	-0.030	-0.016	38.553	0.005	0.005	0.000	0.000	0.000	0.000
315	A	354	GLN	0	-0.045	-0.006	40.906	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	355	LEU	0	-0.049	-0.027	39.472	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	356	ILE	0	-0.052	-0.039	33.911	0.003	0.003	0.000	0.000	0.000	0.000
318	A	357	GLY	0	0.036	0.030	36.551	0.007	0.007	0.000	0.000	0.000	0.000
319	A	358	VAL	0	-0.036	-0.003	34.078	0.003	0.003	0.000	0.000	0.000	0.000
320	A	359	THR	0	0.026	0.029	36.769	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	360	SER	0	0.039	-0.021	36.237	0.011	0.011	0.000	0.000	0.000	0.000
322	A	361	LYS	1	0.915	0.968	35.691	-0.180	-0.180	0.000	0.000	0.000	0.000
323	A	362	ILE	0	0.018	0.002	37.944	0.011	0.011	0.000	0.000	0.000	0.000
324	A	363	LEU	0	0.008	0.008	36.694	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	364	PHE	0	-0.014	-0.005	40.127	0.003	0.003	0.000	0.000	0.000	0.000
326	A	365	VAL	0	0.052	0.011	40.082	0.000	0.000	0.000	0.000	0.000	0.000
327	A	366	ASN	0	-0.016	-0.012	43.245	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	367	GLN	0	0.081	0.041	44.645	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	368	GLY	0	0.035	0.025	41.899	0.005	0.005	0.000	0.000	0.000	0.000
330	A	369	SER	0	0.010	-0.016	40.725	0.010	0.010	0.000	0.000	0.000	0.000
331	A	370	GLU	-1	-0.961	-0.973	41.062	0.134	0.134	0.000	0.000	0.000	0.000
332	A	371	MET	0	-0.013	-0.002	36.350	0.002	0.002	0.000	0.000	0.000	0.000
333	A	372	ALA	0	-0.028	-0.035	36.210	0.011	0.011	0.000	0.000	0.000	0.000
334	A	373	SER	0	-0.019	0.005	36.099	0.009	0.009	0.000	0.000	0.000	0.000
335	A	374	GLN	0	0.093	0.035	36.449	0.001	0.001	0.000	0.000	0.000	0.000
336	A	375	GLY	0	0.007	-0.032	32.407	0.008	0.008	0.000	0.000	0.000	0.000
337	A	376	ARG	1	0.867	0.926	31.231	-0.178	-0.178	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.908	-0.951	32.320	0.184	0.184	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.014	-0.009	30.123	0.014	0.014	0.000	0.000	0.000	0.000
340	A	379	ALA	0	0.063	0.030	27.628	0.023	0.023	0.000	0.000	0.000	0.000
341	A	380	ASN	0	-0.045	-0.028	27.716	0.029	0.029	0.000	0.000	0.000	0.000
342	A	381	HIS	1	0.864	0.957	29.160	-0.295	-0.295	0.000	0.000	0.000	0.000
343	A	382	PHE	0	-0.067	-0.059	24.785	0.011	0.011	0.000	0.000	0.000	0.000
344	A	383	GLN	0	0.058	0.020	21.802	0.043	0.043	0.000	0.000	0.000	0.000
345	A	384	ASN	0	-0.054	-0.022	24.175	0.008	0.008	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.040	-0.008	26.677	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	386	GLY	0	0.038	0.014	24.467	0.017	0.017	0.000	0.000	0.000	0.000
348	A	387	THR	0	-0.013	-0.009	24.965	0.038	0.038	0.000	0.000	0.000	0.000
349	A	388	PRO	0	0.055	0.032	27.011	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	389	VAL	0	-0.015	-0.003	28.628	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	390	MET	0	-0.028	0.024	32.085	0.005	0.005	0.000	0.000	0.000	0.000
352	A	391	VAL	0	-0.004	-0.009	34.653	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	392	GLY	0	0.051	0.009	37.159	0.001	0.001	0.000	0.000	0.000	0.000
354	A	393	GLY	0	0.041	0.009	40.778	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	394	GLY	0	-0.008	0.002	42.458	0.000	0.000	0.000	0.000	0.000	0.000
356	A	395	VAL	0	0.006	-0.002	44.693	0.001	0.001	0.000	0.000	0.000	0.000
357	A	396	LEU	0	-0.056	-0.009	40.366	0.006	0.006	0.000	0.000	0.000	0.000
358	A	397	ALA	0	0.011	-0.001	37.993	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	HIS	0	0.008	-0.005	33.702	0.013	0.013	0.000	0.000	0.000	0.000
360	A	399	THR	0	0.028	0.022	29.942	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	400	ILE	0	-0.023	0.014	29.421	0.015	0.015	0.000	0.000	0.000	0.000
362	A	401	LEU	0	-0.049	-0.046	24.425	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	402	GLY	0	0.087	0.013	24.669	0.050	0.050	0.000	0.000	0.000	0.000
364	A	403	VAL	0	-0.032	-0.018	25.959	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	404	ALA	0	-0.014	0.004	25.382	0.027	0.027	0.000	0.000	0.000	0.000
366	A	405	TRP	0	0.039	-0.006	26.325	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	406	ASN	0	0.054	0.038	27.869	0.008	0.008	0.000	0.000	0.000	0.000
368	A	407	GLU	-1	-0.833	-0.903	29.980	0.169	0.169	0.000	0.000	0.000	0.000
369	A	408	THR	0	0.005	-0.002	32.558	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.008	-0.001	31.271	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	410	GLY	0	0.033	0.024	33.976	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	411	GLN	0	-0.055	-0.027	31.629	0.004	0.004	0.000	0.000	0.000	0.000
373	A	412	ILE	0	-0.006	0.052	30.848	0.011	0.011	0.000	0.000	0.000	0.000
374	A	413	LYS	1	0.900	0.944	27.544	-0.304	-0.304	0.000	0.000	0.000	0.000
375	A	414	PHE	0	0.039	0.013	28.807	0.017	0.017	0.000	0.000	0.000	0.000
376	A	415	LEU	0	0.020	0.041	22.901	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	ILE	0	-0.017	-0.012	27.053	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	417	LEU	0	-0.006	-0.008	26.161	0.016	0.016	0.000	0.000	0.000	0.000
379	A	418	ASP	-1	-0.793	-0.918	29.044	0.222	0.222	0.000	0.000	0.000	0.000
380	A	419	PRO	0	-0.024	-0.003	32.060	0.004	0.004	0.000	0.000	0.000	0.000
381	A	420	HIS	1	0.870	0.938	34.094	-0.210	-0.210	0.000	0.000	0.000	0.000
382	A	421	TYR	0	-0.035	-0.043	29.473	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	422	THR	0	-0.005	-0.013	33.725	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	423	GLY	0	-0.003	0.004	33.354	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	424	ALA	0	0.077	0.040	30.340	0.008	0.008	0.000	0.000	0.000	0.000
386	A	425	GLU	-1	-0.809	-0.832	27.166	0.295	0.295	0.000	0.000	0.000	0.000
387	A	426	ASP	-1	-0.871	-0.969	25.444	0.310	0.310	0.000	0.000	0.000	0.000
388	A	427	LEU	0	0.004	-0.028	18.470	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	428	GLN	0	0.037	0.020	19.447	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	429	VAL	0	0.049	0.031	23.437	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	430	MET	0	-0.074	-0.005	24.680	0.011	0.011	0.000	0.000	0.000	0.000
392	A	431	LEU	0	0.040	0.010	20.140	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	432	GLU	-1	-0.926	-0.949	23.202	0.351	0.351	0.000	0.000	0.000	0.000
394	A	433	LYS	1	0.862	0.912	25.741	-0.240	-0.240	0.000	0.000	0.000	0.000
395	A	434	GLY	0	-0.006	0.024	27.327	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	435	TRP	0	-0.033	-0.016	28.092	-0.024	-0.024	0.000	0.000	0.000	0.000
397	A	436	CYS	0	-0.029	-0.001	23.225	0.002	0.002	0.000	0.000	0.000	0.000
398	A	437	GLY	0	0.036	0.006	25.221	0.012	0.012	0.000	0.000	0.000	0.000
399	A	438	TRP	0	-0.001	0.000	21.772	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	439	LYS	1	0.899	0.959	27.028	-0.304	-0.304	0.000	0.000	0.000	0.000
401	A	440	SER	0	0.025	0.008	30.642	0.007	0.007	0.000	0.000	0.000	0.000
402	A	441	PRO	0	0.027	-0.008	32.915	0.001	0.001	0.000	0.000	0.000	0.000
403	A	442	ASP	-1	-0.886	-0.927	36.076	0.158	0.158	0.000	0.000	0.000	0.000
404	A	443	PHE	0	-0.128	-0.054	34.651	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	444	TRP	0	-0.011	-0.009	34.185	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	445	ASN	0	0.024	0.016	39.089	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	446	LYS	1	0.994	0.997	42.705	-0.130	-0.130	0.000	0.000	0.000	0.000
408	A	447	ASP	-1	-0.885	-0.933	44.839	0.114	0.114	0.000	0.000	0.000	0.000
409	A	448	ALA	0	-0.071	-0.042	45.105	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	449	TYR	0	0.031	0.018	45.279	0.001	0.001	0.000	0.000	0.000	0.000
411	A	450	TYR	0	-0.058	-0.040	39.684	0.008	0.008	0.000	0.000	0.000	0.000
412	A	451	ASN	0	-0.001	0.011	41.869	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	452	LEU	0	-0.016	0.013	35.179	0.010	0.010	0.000	0.000	0.000	0.000
414	A	453	CYS	0	0.016	0.015	36.483	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	454	LEU	0	0.006	0.000	33.271	0.020	0.020	0.000	0.000	0.000	0.000
416	A	455	PRO	0	-0.001	0.015	31.878	-0.017	-0.017	0.000	0.000	0.000	0.000
417	A	456	GLN	0	0.023	0.015	31.795	0.023	0.023	0.000	0.000	0.000	0.000
418	A	457	ARG	1	0.837	0.894	23.340	-0.356	-0.356	0.000	0.000	0.000	0.000
419	A	458	PRO	0	0.052	0.044	30.865	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	459	ASN	0	-0.011	-0.019	31.237	0.008	0.008	0.000	0.000	0.000	0.000
421	A	460	ALA	0	-0.004	0.003	30.699	-0.010	-0.010	0.000	0.000	0.000	0.000
422	A	461	LEU	0	-0.017	-0.057	27.992	0.010	0.010	0.000	0.000	0.000	0.000

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