FMO DATABASE

FMODB ID: 6NLGZ

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	OptAll
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	-7231080.379704
FMO2-HF: Nuclear repulsion	7062362.449267
FMO2-HF: Total energy	-168717.930437
FMO2-MP2: Total energy	-169207.444562

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.
-4.429	1.55	0.821	-2.674	-4.126	-0.007

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 : 0.017 / q_NPA : 0.004

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	-0.016	0.022	3.871	0.046	2.674	-0.015	-1.343	-1.269	0.005
4	A	4	LEU	0	-0.017	0.001	6.738	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.051	0.020	9.363	0.063	0.063	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.758	0.845	12.929	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.034	0.021	15.549	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.814	0.892	16.288	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.061	0.026	21.476	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.015	-0.006	25.220	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.017	0.005	28.555	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.851	-0.900	32.318	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.029	-0.005	34.362	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.030	0.007	37.570	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.055	-0.021	39.529	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.048	0.019	43.712	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.019	-0.004	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.069	0.033	48.542	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.000	-0.006	51.845	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.032	0.024	53.353	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.853	0.901	48.747	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.822	-0.934	47.754	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.039	-0.004	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.003	-0.014	47.762	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.010	0.017	42.705	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.964	0.986	41.318	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.014	0.011	41.372	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.017	0.006	42.407	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.001	0.009	36.068	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.867	0.895	34.509	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.013	-0.006	38.127	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.001	-0.005	37.415	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.046	0.016	32.764	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.018	0.014	34.162	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.824	-0.872	35.777	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.014	0.007	31.027	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.013	-0.023	30.452	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.039	-0.015	31.663	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.801	0.883	33.517	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.010	0.006	27.677	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.007	-0.013	28.485	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.044	-0.020	30.232	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.810	-0.934	29.782	-0.141	-0.141	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.013	0.013	30.922	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.034	-0.005	24.875	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.035	0.010	25.473	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	-0.011	20.752	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.798	0.898	20.963	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.010	-0.003	14.536	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.017	0.001	16.545	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.023	-0.020	16.558	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.067	0.037	17.204	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.028	-0.008	18.253	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.019	0.000	20.975	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.002	0.003	22.802	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.034	-0.018	22.432	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.104	0.040	21.939	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.100	-0.022	17.649	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.016	-0.011	20.416	0.022	0.022	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.041	-0.043	18.540	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.859	-0.946	21.159	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.018	0.047	24.869	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.064	-0.028	25.004	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.086	-0.057	25.855	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.100	0.087	27.701	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.975	-0.993	28.004	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.020	-0.005	26.095	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.011	0.027	22.390	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.858	-0.929	21.618	-0.252	-0.252	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.051	-0.027	18.838	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.024	0.008	15.945	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.025	0.009	11.643	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	CYS	0	0.005	0.012	9.954	0.046	0.046	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.916	0.940	7.160	1.014	1.014	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.072	-0.045	8.512	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.041	0.035	11.325	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.006	-0.008	6.439	0.050	0.050	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.886	0.949	9.842	0.394	0.394	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.022	-0.001	12.485	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.020	-0.010	11.746	0.004	0.004	0.000	0.000	0.000	0.000
81	A	103	THR	0	-0.013	-0.024	4.377	0.451	0.574	-0.001	-0.033	-0.089	0.000
82	A	104	GLN	0	-0.047	-0.043	2.701	-4.267	-1.840	0.789	-1.278	-1.940	-0.012
83	A	105	GLN	0	0.020	0.019	2.958	-1.427	-0.952	0.050	0.019	-0.544	0.000
84	A	106	ILE	0	0.005	0.006	5.341	-0.052	-0.046	-0.001	-0.001	-0.003	0.000
85	A	107	VAL	0	-0.017	-0.009	9.017	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.007	-0.001	11.453	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	109	ILE	0	0.009	-0.003	14.999	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.752	-0.853	18.014	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	111	LEU	0	-0.039	-0.024	21.685	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	112	MET	0	-0.045	-0.020	24.105	0.016	0.016	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.023	-0.025	27.452	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	114	GLU	-1	-0.874	-0.929	30.701	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	115	ILE	0	-0.054	-0.015	30.279	0.007	0.007	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.059	-0.025	34.415	0.002	0.002	0.000	0.000	0.000	0.000
95	A	134	HIS	0	0.028	0.023	48.960	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	TYR	0	0.004	-0.017	47.266	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.027	0.006	41.594	0.003	0.003	0.000	0.000	0.000	0.000
98	A	137	ASN	0	0.031	0.009	40.490	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	138	MET	0	-0.036	-0.029	34.732	0.005	0.005	0.000	0.000	0.000	0.000
100	A	139	SER	0	0.023	0.000	33.602	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.041	-0.010	29.743	0.007	0.007	0.000	0.000	0.000	0.000
102	A	141	PRO	0	0.005	0.011	26.611	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.020	-0.016	23.052	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.747	-0.841	19.140	0.114	0.114	0.000	0.000	0.000	0.000
105	A	144	ALA	0	-0.004	0.014	19.537	0.009	0.009	0.000	0.000	0.000	0.000
106	A	145	VAL	0	-0.022	-0.018	13.240	0.011	0.011	0.000	0.000	0.000	0.000
107	A	146	VAL	0	-0.026	-0.011	13.645	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	147	SER	0	-0.072	-0.059	7.599	0.206	0.206	0.000	0.000	0.000	0.000
109	A	148	VAL	0	-0.037	-0.023	8.948	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	149	ALA	0	0.089	0.051	7.096	-0.162	-0.162	0.000	0.000	0.000	0.000
111	A	150	PRO	0	0.008	-0.003	3.947	0.193	0.380	0.000	-0.023	-0.164	0.000
112	A	151	GLU	-1	-0.872	-0.955	7.153	-1.696	-1.696	0.000	0.000	0.000	0.000
113	A	152	GLU	-1	-0.819	-0.876	10.162	-0.448	-0.448	0.000	0.000	0.000	0.000
114	A	153	SER	0	0.011	0.003	12.539	0.021	0.021	0.000	0.000	0.000	0.000
115	A	154	TRP	0	-0.003	-0.019	14.453	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	155	GLY	0	0.047	0.018	16.136	0.036	0.036	0.000	0.000	0.000	0.000
117	A	156	LYS	1	0.820	0.885	16.675	0.549	0.549	0.000	0.000	0.000	0.000
118	A	157	VAL	0	0.005	-0.005	13.498	0.009	0.009	0.000	0.000	0.000	0.000
119	A	158	ARG	1	0.866	0.915	16.301	0.247	0.247	0.000	0.000	0.000	0.000
120	A	159	LYS	1	0.868	0.925	19.845	0.243	0.243	0.000	0.000	0.000	0.000
121	A	160	LEU	0	-0.027	-0.020	14.340	0.021	0.021	0.000	0.000	0.000	0.000
122	A	161	LEU	0	-0.014	-0.008	15.625	0.028	0.028	0.000	0.000	0.000	0.000
123	A	162	VAL	0	0.046	0.030	18.853	0.029	0.029	0.000	0.000	0.000	0.000
124	A	163	ASP	-1	-0.825	-0.894	20.603	-0.197	-0.197	0.000	0.000	0.000	0.000
125	A	164	ALA	0	-0.086	-0.045	18.085	0.017	0.017	0.000	0.000	0.000	0.000
126	A	165	ILE	0	0.016	0.016	20.147	0.028	0.028	0.000	0.000	0.000	0.000
127	A	166	LEU	0	0.023	0.011	23.129	0.018	0.018	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.910	0.956	18.421	0.201	0.201	0.000	0.000	0.000	0.000
129	A	168	GLN	0	0.023	-0.004	21.462	0.015	0.015	0.000	0.000	0.000	0.000
130	A	169	LEU	0	0.046	0.013	24.330	0.014	0.014	0.000	0.000	0.000	0.000
131	A	170	VAL	0	0.004	0.005	27.485	0.008	0.008	0.000	0.000	0.000	0.000
132	A	171	ASP	-1	-0.869	-0.925	24.307	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	172	VAL	0	-0.011	-0.005	27.632	0.012	0.012	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.786	-0.859	29.723	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	174	LYS	1	0.838	0.901	26.960	0.044	0.044	0.000	0.000	0.000	0.000
136	A	175	CYS	0	-0.074	-0.024	29.603	0.007	0.007	0.000	0.000	0.000	0.000
137	A	176	ILE	0	0.030	0.007	31.700	0.005	0.005	0.000	0.000	0.000	0.000
138	A	177	LEU	0	-0.033	-0.024	34.898	0.004	0.004	0.000	0.000	0.000	0.000
139	A	178	ARG	1	0.743	0.850	32.161	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	179	TYR	0	-0.028	-0.036	31.320	0.005	0.005	0.000	0.000	0.000	0.000
141	A	180	MET	0	-0.059	0.008	37.009	0.003	0.003	0.000	0.000	0.000	0.000
142	A	181	LYS	1	0.940	0.968	39.869	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	182	GLY	0	0.020	0.026	43.109	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	THR	0	0.037	-0.016	44.599	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	184	SER	0	-0.054	-0.010	42.732	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	185	ILE	0	0.027	-0.002	37.869	0.001	0.001	0.000	0.000	0.000	0.000
147	A	186	VAL	0	0.002	-0.002	35.259	0.004	0.004	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.053	0.023	31.719	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	188	PRO	0	-0.030	-0.019	29.224	0.008	0.008	0.000	0.000	0.000	0.000
150	A	189	GLU	-1	-0.782	-0.864	26.991	0.076	0.076	0.000	0.000	0.000	0.000
151	A	190	PRO	0	-0.036	-0.013	22.352	0.005	0.005	0.000	0.000	0.000	0.000
152	A	191	LEU	0	0.034	0.017	21.163	0.019	0.019	0.000	0.000	0.000	0.000
153	A	192	HIS	1	0.809	0.870	16.048	-0.117	-0.117	0.000	0.000	0.000	0.000
154	A	193	PHE	0	0.036	0.031	17.223	0.043	0.043	0.000	0.000	0.000	0.000
155	A	194	GLN	0	0.033	0.009	9.658	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.002	0.003	13.582	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.037	0.001	13.293	0.026	0.026	0.000	0.000	0.000	0.000
158	A	197	GLY	0	0.014	0.016	12.074	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.834	0.931	11.753	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	199	LYS	1	0.852	0.921	4.154	1.316	1.449	-0.001	-0.015	-0.117	0.000
161	A	200	ASN	0	0.018	0.015	7.831	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	201	LEU	0	0.074	0.036	10.257	0.039	0.039	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.066	-0.027	13.061	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	203	THR	0	0.016	0.012	16.709	0.052	0.052	0.000	0.000	0.000	0.000
165	A	204	VAL	0	-0.011	0.010	19.510	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	205	LEU	0	0.019	0.023	23.129	0.012	0.012	0.000	0.000	0.000	0.000
167	A	206	TYR	0	-0.049	-0.046	25.756	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	207	PRO	0	0.025	0.024	28.855	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	208	SER	0	0.027	-0.016	31.823	0.007	0.007	0.000	0.000	0.000	0.000
170	A	209	GLY	0	-0.031	-0.012	32.797	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.027	-0.002	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	211	PRO	0	0.034	0.029	33.255	0.005	0.005	0.000	0.000	0.000	0.000
173	A	212	ASP	-1	-0.739	-0.879	28.567	0.114	0.114	0.000	0.000	0.000	0.000
174	A	213	ASP	-1	-0.880	-0.920	31.760	0.073	0.073	0.000	0.000	0.000	0.000
175	A	214	GLN	0	-0.010	-0.022	34.583	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.026	-0.002	30.199	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	216	GLN	0	0.023	0.015	31.404	0.006	0.006	0.000	0.000	0.000	0.000
178	A	217	ALA	0	0.011	0.007	31.736	0.001	0.001	0.000	0.000	0.000	0.000
179	A	218	TYR	0	0.066	0.036	27.034	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.839	0.905	27.265	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	220	LYS	1	0.856	0.945	27.230	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	221	GLU	-1	-0.726	-0.827	28.099	0.018	0.018	0.000	0.000	0.000	0.000
183	A	222	LEU	0	0.012	0.004	23.361	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	223	HIS	1	0.759	0.868	23.433	-0.099	-0.099	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.823	-0.903	24.214	0.038	0.038	0.000	0.000	0.000	0.000
186	A	225	LEU	0	-0.047	-0.015	22.947	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	226	PHE	0	-0.024	-0.022	19.373	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	227	ASN	0	-0.032	-0.011	20.669	0.001	0.001	0.000	0.000	0.000	0.000
189	A	228	LEU	0	-0.024	0.006	19.037	0.016	0.016	0.000	0.000	0.000	0.000
190	A	229	PRO	0	0.012	0.011	22.619	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	230	HIS	0	0.004	-0.037	25.592	0.016	0.016	0.000	0.000	0.000	0.000
192	A	231	ASP	-1	-0.844	-0.917	26.151	0.157	0.157	0.000	0.000	0.000	0.000
193	A	232	ARG	1	0.853	0.928	22.081	-0.211	-0.211	0.000	0.000	0.000	0.000
194	A	233	PRO	0	-0.052	-0.010	24.982	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	234	TYR	0	0.017	0.002	19.629	0.029	0.029	0.000	0.000	0.000	0.000
196	A	235	PHE	0	0.011	0.010	19.999	0.006	0.006	0.000	0.000	0.000	0.000
197	A	236	LYS	1	0.892	0.965	23.556	-0.153	-0.153	0.000	0.000	0.000	0.000
198	A	237	ARG	1	0.808	0.864	24.125	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	238	ILE	0	-0.035	-0.007	23.488	0.012	0.012	0.000	0.000	0.000	0.000
200	A	239	ASN	0	-0.045	-0.025	21.187	0.002	0.002	0.000	0.000	0.000	0.000
201	A	240	ALA	0	0.003	0.009	19.389	0.018	0.018	0.000	0.000	0.000	0.000
202	A	241	TYR	0	-0.022	-0.023	9.583	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	242	HIS	0	-0.032	-0.012	15.484	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	243	PHE	0	0.008	-0.006	13.070	0.108	0.108	0.000	0.000	0.000	0.000
205	A	244	PRO	0	0.005	-0.003	9.453	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.823	-0.898	12.214	0.305	0.305	0.000	0.000	0.000	0.000
207	A	246	GLU	-1	-0.817	-0.899	13.665	0.144	0.144	0.000	0.000	0.000	0.000
208	A	247	LEU	0	0.035	0.019	17.232	0.045	0.045	0.000	0.000	0.000	0.000
209	A	248	TYR	0	-0.012	-0.026	18.937	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	249	LYS	1	0.896	0.944	21.245	-0.242	-0.242	0.000	0.000	0.000	0.000
211	A	250	ASP	-1	-0.816	-0.862	25.291	0.220	0.220	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.027	0.015	25.825	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	252	TYR	0	-0.073	-0.033	25.947	0.008	0.008	0.000	0.000	0.000	0.000
214	A	253	ILE	0	0.019	0.017	21.321	0.025	0.025	0.000	0.000	0.000	0.000
215	A	254	ARG	1	0.750	0.819	20.222	-0.310	-0.310	0.000	0.000	0.000	0.000
216	A	255	ASN	0	-0.019	-0.013	18.359	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	256	PRO	0	0.072	0.039	18.741	0.060	0.060	0.000	0.000	0.000	0.000
218	A	257	HIS	0	0.092	0.039	19.253	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	258	THR	0	-0.084	-0.034	14.581	0.005	0.005	0.000	0.000	0.000	0.000
220	A	259	TYR	0	0.008	-0.003	9.614	0.174	0.174	0.000	0.000	0.000	0.000
221	A	260	LEU	0	-0.029	0.014	15.928	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	261	SER	0	0.004	0.006	16.916	0.059	0.059	0.000	0.000	0.000	0.000
223	A	262	PRO	0	-0.025	-0.025	16.494	-0.062	-0.062	0.000	0.000	0.000	0.000
224	A	263	PRO	0	-0.021	0.005	19.460	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	264	ASN	0	0.061	0.025	22.562	0.017	0.017	0.000	0.000	0.000	0.000
226	A	265	ILE	0	-0.038	-0.025	21.098	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.859	-0.927	23.883	0.236	0.236	0.000	0.000	0.000	0.000
228	A	267	GLY	0	-0.003	-0.010	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	268	SER	0	-0.074	-0.023	23.300	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	269	MET	0	0.025	0.018	23.444	0.020	0.020	0.000	0.000	0.000	0.000
231	A	270	ILE	0	-0.001	-0.014	19.920	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	271	CYS	0	-0.065	0.017	21.651	0.005	0.005	0.000	0.000	0.000	0.000
233	A	272	VAL	0	0.006	0.002	18.855	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	273	VAL	0	-0.014	-0.001	21.457	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.075	-0.020	19.615	0.034	0.034	0.000	0.000	0.000	0.000
236	A	275	GLY	0	0.027	-0.006	19.936	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	276	THR	0	-0.053	-0.021	18.428	0.029	0.029	0.000	0.000	0.000	0.000
238	A	277	TYR	0	-0.006	-0.039	21.144	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	278	ALA	0	0.057	0.033	23.211	0.033	0.033	0.000	0.000	0.000	0.000
240	A	279	TYR	0	-0.020	-0.044	25.397	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	280	HIS	0	-0.001	0.000	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	281	HIS	1	0.766	0.860	29.381	-0.195	-0.195	0.000	0.000	0.000	0.000
243	A	282	TYR	0	0.012	0.003	33.067	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	283	MET	0	-0.019	0.001	35.071	0.005	0.005	0.000	0.000	0.000	0.000
245	A	284	GLN	0	0.040	0.031	29.804	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.831	-0.894	35.019	0.141	0.141	0.000	0.000	0.000	0.000
247	A	286	ARG	1	0.914	0.953	37.138	-0.111	-0.111	0.000	0.000	0.000	0.000
248	A	287	ILE	0	-0.033	0.002	39.653	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	288	ASP	-1	-0.790	-0.892	40.544	0.104	0.104	0.000	0.000	0.000	0.000
250	A	289	ASP	-1	-0.741	-0.897	39.041	0.130	0.130	0.000	0.000	0.000	0.000
251	A	290	ASN	0	0.044	0.022	40.770	0.007	0.007	0.000	0.000	0.000	0.000
252	A	291	GLY	0	0.007	0.011	41.599	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	292	TRP	0	-0.068	-0.022	42.950	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	293	GLY	0	0.023	0.004	40.342	0.000	0.000	0.000	0.000	0.000	0.000
255	A	294	SER	0	-0.034	-0.013	37.573	0.003	0.003	0.000	0.000	0.000	0.000
256	A	295	ALA	0	0.043	0.018	36.841	0.010	0.010	0.000	0.000	0.000	0.000
257	A	296	TYR	0	-0.022	-0.011	37.736	0.004	0.004	0.000	0.000	0.000	0.000
258	A	297	ARG	1	0.773	0.849	34.195	-0.141	-0.141	0.000	0.000	0.000	0.000
259	A	298	SER	0	0.003	-0.011	32.929	0.010	0.010	0.000	0.000	0.000	0.000
260	A	299	LEU	0	0.030	0.006	33.011	0.010	0.010	0.000	0.000	0.000	0.000
261	A	300	GLN	0	-0.024	0.005	33.116	0.010	0.010	0.000	0.000	0.000	0.000
262	A	301	THR	0	0.004	-0.006	27.786	0.004	0.004	0.000	0.000	0.000	0.000
263	A	302	ILE	0	-0.004	0.014	29.144	0.016	0.016	0.000	0.000	0.000	0.000
264	A	303	CYS	0	-0.018	-0.015	30.325	0.002	0.002	0.000	0.000	0.000	0.000
265	A	304	SER	0	-0.031	-0.027	27.771	0.009	0.009	0.000	0.000	0.000	0.000
266	A	305	TRP	0	0.035	0.018	23.405	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	306	PHE	0	-0.010	-0.013	26.524	0.006	0.006	0.000	0.000	0.000	0.000
268	A	307	ARG	1	0.850	0.919	28.439	-0.174	-0.174	0.000	0.000	0.000	0.000
269	A	308	HIS	0	0.019	0.017	22.756	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	309	GLN	0	-0.020	-0.015	21.956	0.038	0.038	0.000	0.000	0.000	0.000
271	A	310	GLY	0	0.022	0.021	24.657	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	311	TYR	0	-0.058	-0.036	26.477	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	312	THR	0	-0.040	-0.009	29.998	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.816	-0.930	31.088	0.129	0.129	0.000	0.000	0.000	0.000
275	A	314	ARG	1	0.893	0.978	33.258	-0.106	-0.106	0.000	0.000	0.000	0.000
276	A	315	SER	0	-0.009	-0.004	33.753	0.010	0.010	0.000	0.000	0.000	0.000
277	A	316	ILE	0	-0.004	-0.001	30.442	0.005	0.005	0.000	0.000	0.000	0.000
278	A	317	PRO	0	-0.012	0.000	34.558	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	318	THR	0	0.020	-0.009	37.709	0.004	0.004	0.000	0.000	0.000	0.000
280	A	319	HIS	0	0.011	-0.021	38.827	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	320	ARG	1	0.921	0.946	42.165	-0.079	-0.079	0.000	0.000	0.000	0.000
282	A	321	GLU	-1	-0.753	-0.853	40.644	0.106	0.106	0.000	0.000	0.000	0.000
283	A	322	ILE	0	-0.010	0.003	39.826	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	323	GLN	0	-0.013	-0.018	43.165	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	324	GLN	0	-0.050	-0.041	46.631	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	325	ALA	0	0.016	0.012	44.107	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	326	LEU	0	0.002	-0.003	45.042	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	327	VAL	0	-0.069	-0.022	48.032	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	328	ASP	-1	-0.871	-0.938	47.939	0.074	0.074	0.000	0.000	0.000	0.000
290	A	329	ALA	0	-0.050	-0.024	47.469	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	330	GLY	0	-0.025	0.000	49.590	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	331	ASP	-1	-0.850	-0.914	48.868	0.085	0.085	0.000	0.000	0.000	0.000
293	A	332	LYS	1	0.748	0.855	48.784	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	333	PRO	0	0.038	0.025	52.695	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	334	ALA	0	0.082	0.017	54.155	0.002	0.002	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.032	-0.024	54.536	0.001	0.001	0.000	0.000	0.000	0.000
297	A	336	PHE	0	0.020	0.017	47.393	0.001	0.001	0.000	0.000	0.000	0.000
298	A	337	VAL	0	0.037	0.034	48.776	0.004	0.004	0.000	0.000	0.000	0.000
299	A	338	GLY	0	-0.031	-0.021	49.447	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	339	SER	0	-0.054	-0.011	50.376	0.000	0.000	0.000	0.000	0.000	0.000
301	A	340	ARG	1	0.873	0.918	46.404	-0.086	-0.086	0.000	0.000	0.000	0.000
302	A	341	GLN	0	0.005	0.020	48.054	0.001	0.001	0.000	0.000	0.000	0.000
303	A	342	TRP	0	0.035	0.027	44.242	0.004	0.004	0.000	0.000	0.000	0.000
304	A	343	ILE	0	0.005	-0.001	41.339	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	344	GLY	0	0.062	0.029	43.033	0.006	0.006	0.000	0.000	0.000	0.000
306	A	345	SER	0	-0.031	-0.063	39.769	0.000	0.000	0.000	0.000	0.000	0.000
307	A	346	ILE	0	0.017	0.022	40.979	0.003	0.003	0.000	0.000	0.000	0.000
308	A	347	GLU	-1	-0.736	-0.864	43.498	0.099	0.099	0.000	0.000	0.000	0.000
309	A	348	VAL	0	-0.038	-0.020	37.310	0.001	0.001	0.000	0.000	0.000	0.000
310	A	349	GLN	0	0.001	-0.028	39.109	0.001	0.001	0.000	0.000	0.000	0.000
311	A	350	MET	0	-0.010	0.006	40.151	0.000	0.000	0.000	0.000	0.000	0.000
312	A	351	VAL	0	0.017	0.005	39.464	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	352	LEU	0	-0.022	-0.016	34.772	0.001	0.001	0.000	0.000	0.000	0.000
314	A	353	ASN	0	-0.002	-0.004	38.106	0.001	0.001	0.000	0.000	0.000	0.000
315	A	354	GLN	0	-0.036	-0.003	40.326	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	355	LEU	0	-0.051	-0.032	39.352	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	356	ILE	0	-0.048	-0.033	33.538	0.002	0.002	0.000	0.000	0.000	0.000
318	A	357	GLY	0	0.033	0.031	36.350	0.003	0.003	0.000	0.000	0.000	0.000
319	A	358	VAL	0	-0.075	-0.027	33.402	0.000	0.000	0.000	0.000	0.000	0.000
320	A	359	THR	0	0.027	0.015	36.313	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	360	SER	0	-0.013	-0.018	35.857	0.013	0.013	0.000	0.000	0.000	0.000
322	A	361	LYS	1	0.813	0.908	34.892	-0.149	-0.149	0.000	0.000	0.000	0.000
323	A	362	ILE	0	-0.006	-0.008	37.614	0.007	0.007	0.000	0.000	0.000	0.000
324	A	363	LEU	0	-0.011	0.007	36.263	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	364	PHE	0	0.022	0.004	39.603	0.001	0.001	0.000	0.000	0.000	0.000
326	A	365	VAL	0	0.020	0.004	39.206	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	366	ASN	0	-0.001	-0.005	42.661	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	367	GLN	0	0.080	0.054	44.227	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	GLY	0	0.048	0.017	41.159	0.004	0.004	0.000	0.000	0.000	0.000
330	A	369	SER	0	-0.033	-0.033	40.091	0.009	0.009	0.000	0.000	0.000	0.000
331	A	370	GLU	-1	-0.864	-0.903	40.310	0.116	0.116	0.000	0.000	0.000	0.000
332	A	371	MET	0	-0.027	-0.006	35.776	0.001	0.001	0.000	0.000	0.000	0.000
333	A	372	ALA	0	-0.062	-0.031	35.709	0.010	0.010	0.000	0.000	0.000	0.000
334	A	373	SER	0	-0.009	-0.027	35.704	0.008	0.008	0.000	0.000	0.000	0.000
335	A	374	GLN	0	-0.015	-0.013	35.601	0.000	0.000	0.000	0.000	0.000	0.000
336	A	375	GLY	0	0.018	0.004	32.040	0.007	0.007	0.000	0.000	0.000	0.000
337	A	376	ARG	1	0.851	0.903	29.703	-0.150	-0.150	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.800	-0.877	31.589	0.156	0.156	0.000	0.000	0.000	0.000
339	A	378	LEU	0	0.004	-0.003	30.087	0.009	0.009	0.000	0.000	0.000	0.000
340	A	379	ALA	0	0.049	0.011	27.267	0.017	0.017	0.000	0.000	0.000	0.000
341	A	380	ASN	0	0.013	-0.008	26.942	0.011	0.011	0.000	0.000	0.000	0.000
342	A	381	HIS	1	0.858	0.953	28.476	-0.208	-0.208	0.000	0.000	0.000	0.000
343	A	382	PHE	0	-0.007	-0.025	24.455	0.006	0.006	0.000	0.000	0.000	0.000
344	A	383	GLN	0	0.010	-0.024	21.366	0.020	0.020	0.000	0.000	0.000	0.000
345	A	384	ASN	0	-0.026	-0.008	23.822	0.002	0.002	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.036	-0.003	26.403	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	386	GLY	0	0.051	0.020	23.740	0.011	0.011	0.000	0.000	0.000	0.000
348	A	387	THR	0	-0.007	-0.013	24.420	0.025	0.025	0.000	0.000	0.000	0.000
349	A	388	PRO	0	-0.005	-0.002	26.314	0.001	0.001	0.000	0.000	0.000	0.000
350	A	389	VAL	0	-0.013	-0.001	28.123	-0.019	-0.019	0.000	0.000	0.000	0.000
351	A	390	MET	0	-0.027	0.015	31.407	0.007	0.007	0.000	0.000	0.000	0.000
352	A	391	VAL	0	0.009	-0.005	34.188	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	392	GLY	0	0.042	0.018	36.882	0.002	0.002	0.000	0.000	0.000	0.000
354	A	393	GLY	0	0.050	0.008	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	394	GLY	0	0.004	0.007	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	395	VAL	0	-0.010	-0.013	44.444	0.002	0.002	0.000	0.000	0.000	0.000
357	A	396	LEU	0	-0.037	0.005	40.156	0.004	0.004	0.000	0.000	0.000	0.000
358	A	397	ALA	0	0.017	-0.001	38.071	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	HIS	0	0.004	-0.011	33.224	0.007	0.007	0.000	0.000	0.000	0.000
360	A	399	THR	0	0.037	0.034	29.015	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	400	ILE	0	-0.048	-0.018	28.900	0.006	0.006	0.000	0.000	0.000	0.000
362	A	401	LEU	0	0.010	-0.003	23.710	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	402	GLY	0	0.046	0.013	24.290	0.034	0.034	0.000	0.000	0.000	0.000
364	A	403	VAL	0	-0.045	-0.010	25.386	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	404	ALA	0	-0.008	0.003	24.083	0.025	0.025	0.000	0.000	0.000	0.000
366	A	405	TRP	0	0.007	-0.012	25.820	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	406	ASN	0	0.061	0.029	27.740	0.002	0.002	0.000	0.000	0.000	0.000
368	A	407	GLU	-1	-0.822	-0.886	29.927	0.143	0.143	0.000	0.000	0.000	0.000
369	A	408	THR	0	0.000	0.003	32.615	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	409	THR	0	0.011	0.005	31.278	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	410	GLY	0	0.010	0.016	34.163	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	411	GLN	0	-0.039	-0.027	31.634	0.010	0.010	0.000	0.000	0.000	0.000
373	A	412	ILE	0	-0.020	-0.006	30.321	0.011	0.011	0.000	0.000	0.000	0.000
374	A	413	LYS	1	0.857	0.936	26.673	-0.264	-0.264	0.000	0.000	0.000	0.000
375	A	414	PHE	0	0.026	0.005	28.182	0.012	0.012	0.000	0.000	0.000	0.000
376	A	415	LEU	0	0.007	0.017	22.151	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	ILE	0	-0.021	-0.009	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	417	LEU	0	-0.001	-0.013	25.434	0.021	0.021	0.000	0.000	0.000	0.000
379	A	418	ASP	-1	-0.740	-0.862	28.527	0.168	0.168	0.000	0.000	0.000	0.000
380	A	419	PRO	0	-0.015	0.013	31.643	0.003	0.003	0.000	0.000	0.000	0.000
381	A	420	HIS	1	0.839	0.896	33.521	-0.164	-0.164	0.000	0.000	0.000	0.000
382	A	421	TYR	0	-0.036	-0.015	29.093	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	422	THR	0	-0.003	-0.026	33.108	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	423	GLY	0	-0.011	0.014	32.112	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	424	ALA	0	0.046	0.026	29.859	0.003	0.003	0.000	0.000	0.000	0.000
386	A	425	GLU	-1	-0.785	-0.867	25.953	0.224	0.224	0.000	0.000	0.000	0.000
387	A	426	ASP	-1	-0.869	-0.947	24.678	0.224	0.224	0.000	0.000	0.000	0.000
388	A	427	LEU	0	0.018	-0.011	18.326	0.000	0.000	0.000	0.000	0.000	0.000
389	A	428	GLN	0	0.014	0.003	19.034	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	429	VAL	0	0.035	0.023	22.960	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	430	MET	0	-0.070	-0.012	24.311	0.008	0.008	0.000	0.000	0.000	0.000
392	A	431	LEU	0	0.010	0.004	19.552	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	432	GLU	-1	-0.897	-0.933	23.713	0.267	0.267	0.000	0.000	0.000	0.000
394	A	433	LYS	1	0.876	0.929	25.659	-0.198	-0.198	0.000	0.000	0.000	0.000
395	A	434	GLY	0	-0.002	0.014	26.700	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	435	TRP	0	-0.020	-0.001	27.758	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	436	CYS	0	-0.030	0.002	23.926	0.010	0.010	0.000	0.000	0.000	0.000
398	A	437	GLY	0	0.045	0.006	24.721	0.011	0.011	0.000	0.000	0.000	0.000
399	A	438	TRP	0	-0.010	-0.001	21.003	-0.031	-0.031	0.000	0.000	0.000	0.000
400	A	439	LYS	1	0.866	0.941	26.293	-0.249	-0.249	0.000	0.000	0.000	0.000
401	A	440	SER	0	0.006	-0.027	30.044	0.012	0.012	0.000	0.000	0.000	0.000
402	A	441	PRO	0	0.011	-0.015	32.388	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	442	ASP	-1	-0.848	-0.891	35.580	0.147	0.147	0.000	0.000	0.000	0.000
404	A	443	PHE	0	-0.031	-0.022	33.973	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	444	TRP	0	-0.001	0.009	33.201	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	445	ASN	0	0.030	0.021	38.628	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	446	LYS	1	0.946	0.968	40.817	-0.124	-0.124	0.000	0.000	0.000	0.000
408	A	447	ASP	-1	-0.887	-0.939	44.578	0.091	0.091	0.000	0.000	0.000	0.000
409	A	448	ALA	0	-0.049	-0.024	44.932	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	449	TYR	0	-0.001	0.006	44.950	0.003	0.003	0.000	0.000	0.000	0.000
411	A	450	TYR	0	-0.036	-0.036	39.469	0.006	0.006	0.000	0.000	0.000	0.000
412	A	451	ASN	0	-0.044	-0.013	41.469	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	452	LEU	0	-0.017	0.007	35.537	0.006	0.006	0.000	0.000	0.000	0.000
414	A	453	CYS	0	0.001	0.018	36.618	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	454	LEU	0	0.000	-0.004	32.908	0.014	0.014	0.000	0.000	0.000	0.000
416	A	455	PRO	0	0.054	0.025	31.696	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	456	GLN	0	0.000	0.007	31.618	0.020	0.020	0.000	0.000	0.000	0.000
418	A	457	ARG	1	0.858	0.925	23.179	-0.246	-0.246	0.000	0.000	0.000	0.000
419	A	458	PRO	0	0.040	0.039	30.614	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	459	ASN	0	-0.038	-0.028	31.205	0.001	0.001	0.000	0.000	0.000	0.000
421	A	460	ALA	0	0.030	0.011	30.649	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	461	LEU	0	-0.001	-0.001	27.594	0.008	0.008	0.000	0.000	0.000	0.000

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