FMO DATABASE

FMODB ID: 37JJL

Calculation Name: 1ULZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULZ

Chain ID: A

ChEMBL ID:

UniProt ID: O67483

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8433940.628996
FMO2-HF: Nuclear repulsion	8256289.936657
FMO2-HF: Total energy	-177650.69234
FMO2-MP2: Total energy	-178169.366563

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.
-13.85	-4.248	3.114	-5.075	-7.641	-0.036

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 : -0.003

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	ASN	0	-0.090	-0.066	3.183	0.861	3.622	0.006	-1.191	-1.576	0.002
4	A	4	LYS	1	0.795	0.875	6.055	1.447	1.447	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.017	0.004	7.316	-0.494	-0.494	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.016	0.020	9.594	0.377	0.377	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.028	-0.028	11.945	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.001	0.005	14.838	0.116	0.116	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.055	-0.053	16.486	0.102	0.102	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.814	0.874	19.565	0.344	0.344	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.014	22.583	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.749	-0.870	23.668	-0.400	-0.400	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.039	0.033	18.720	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.032	0.025	18.804	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.023	-0.013	18.957	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.783	0.883	18.060	0.439	0.439	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.008	-0.006	13.707	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.031	0.016	15.268	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.885	0.949	16.943	0.338	0.338	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.010	-0.002	14.504	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.012	-0.013	12.575	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.836	0.907	13.675	0.510	0.510	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.880	-0.925	16.401	-0.317	-0.317	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.064	-0.026	10.267	0.074	0.074	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.024	0.004	12.297	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.061	-0.030	8.034	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.006	0.009	10.635	0.043	0.043	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.035	-0.058	11.515	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.013	0.004	12.223	0.114	0.114	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.011	-0.008	14.661	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.015	0.021	16.837	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.009	-0.011	19.530	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.051	0.027	23.250	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.886	-0.965	26.517	-0.191	-0.191	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.002	29.316	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.858	-0.912	26.775	-0.316	-0.316	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.032	0.016	27.491	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.061	-0.025	28.142	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.044	0.030	26.232	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.925	0.959	26.045	0.244	0.244	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.072	0.011	20.285	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	0.017	21.397	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.834	0.910	22.640	0.235	0.235	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.053	-0.021	21.861	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.028	0.029	17.669	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.836	-0.884	16.054	-0.488	-0.488	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.783	-0.846	14.252	-0.462	-0.462	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.002	-0.010	17.800	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.072	-0.054	16.105	0.068	0.068	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.004	0.021	20.715	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.001	-0.007	18.936	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.017	0.015	23.232	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.053	-0.029	25.253	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.848	-0.928	28.166	-0.236	-0.236	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.013	-0.003	27.793	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.045	0.030	26.881	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.737	-0.849	25.171	-0.345	-0.345	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.065	-0.049	22.478	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.022	-0.016	20.494	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.005	0.009	20.606	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.082	-0.034	21.450	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.859	0.909	17.580	0.380	0.380	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.024	-0.002	15.234	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.837	0.920	17.060	0.320	0.320	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.018	0.010	14.274	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.014	0.014	11.657	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.002	-0.005	12.563	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.035	0.035	14.328	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.005	0.001	9.614	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.019	-0.007	8.899	0.023	0.023	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-1.005	-0.989	10.961	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.026	-0.017	11.855	0.076	0.076	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.012	0.008	8.869	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.046	-0.031	7.729	-0.127	-0.127	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.713	-0.833	2.477	-9.836	-7.530	1.279	-1.437	-2.149	-0.019
76	A	76	ALA	0	0.025	0.010	3.979	-2.435	-2.281	0.002	-0.077	-0.079	0.000
77	A	77	ILE	0	0.011	0.007	6.318	0.953	0.953	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.009	0.010	9.945	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.037	0.022	12.060	0.154	0.154	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.006	0.020	15.084	0.129	0.129	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.042	-0.064	17.144	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.021	0.015	20.145	0.017	0.017	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.010	-0.016	20.437	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.013	0.003	17.603	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.034	-0.009	16.550	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.815	-0.909	16.639	-0.448	-0.448	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.006	0.013	18.037	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.071	0.024	16.981	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.818	-0.905	16.531	-0.413	-0.413	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.035	0.005	14.287	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.039	0.032	12.475	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.788	0.879	11.665	0.265	0.265	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.018	-0.012	11.798	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.057	-0.023	9.145	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.790	-0.872	7.263	-0.842	-0.842	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.846	-0.908	7.204	-0.439	-0.439	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.052	-0.013	8.878	0.155	0.155	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.027	-0.016	4.641	0.188	0.265	-0.001	-0.005	-0.071	0.000
99	A	99	ILE	0	-0.053	-0.023	3.768	-0.960	-0.500	0.006	-0.149	-0.318	-0.001
100	A	100	THR	0	-0.039	-0.034	2.454	-2.476	-0.063	1.257	-1.546	-2.124	-0.014
101	A	101	PHE	0	0.007	0.003	4.865	0.442	0.520	-0.001	-0.010	-0.066	0.000
102	A	102	ILE	0	-0.045	-0.035	6.891	0.070	0.070	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.015	-0.010	8.889	0.304	0.304	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.025	-0.002	10.453	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.006	-0.008	11.096	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.048	-0.004	12.371	0.115	0.115	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.938	0.974	14.850	0.270	0.270	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.012	0.003	16.324	0.037	0.037	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.015	-0.003	14.232	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.958	-0.984	18.350	-0.239	-0.239	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.067	-0.033	20.816	0.030	0.030	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.011	-0.025	21.195	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.012	0.023	22.789	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.896	-0.943	24.107	-0.157	-0.157	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.907	0.946	24.996	0.286	0.286	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.011	0.004	29.221	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.987	0.996	25.926	0.171	0.171	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.025	-0.030	25.903	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.860	0.937	27.699	0.154	0.154	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.793	-0.888	30.725	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.039	-0.016	25.408	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.034	0.009	24.254	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.884	0.948	28.628	0.092	0.092	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.808	0.895	30.882	0.094	0.094	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.052	0.061	27.254	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.049	-0.022	29.304	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.063	-0.033	27.891	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.010	0.016	31.253	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.027	0.011	32.950	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.008	-0.002	35.429	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.021	0.011	38.640	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.069	0.003	41.346	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.044	-0.025	43.506	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.937	-0.948	41.332	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.004	0.002	43.041	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.066	-0.035	43.840	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.017	0.002	47.214	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.856	0.909	50.113	0.043	0.043	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.017	52.671	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.058	0.026	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.813	-0.902	56.462	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.832	-0.898	50.850	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.029	0.016	51.834	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.818	0.894	52.663	0.038	0.038	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.053	-0.026	53.755	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.031	0.025	46.331	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.005	-0.009	49.387	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.776	0.867	50.827	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.950	-0.963	47.900	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.059	-0.013	45.358	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.009	0.003	46.830	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.044	-0.012	48.605	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.005	-0.009	48.468	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.008	-0.004	47.751	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.046	-0.015	44.034	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.019	0.019	47.699	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.863	0.916	41.552	0.096	0.096	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.035	0.019	47.842	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.067	-0.043	43.702	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.004	0.005	45.782	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.043	0.025	48.438	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.002	-0.004	50.948	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.037	0.026	53.120	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.009	-0.010	52.258	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.863	0.919	45.974	0.081	0.081	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.021	0.012	47.902	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.011	-0.014	44.660	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.775	0.865	48.499	0.066	0.066	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.028	0.020	49.030	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.039	0.000	51.295	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.825	0.836	50.999	0.066	0.066	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.035	-0.021	54.343	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.745	-0.868	56.688	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.804	-0.870	57.973	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.835	-0.910	56.328	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.002	0.002	53.230	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.012	0.002	56.132	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.869	0.912	59.226	0.043	0.043	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.030	-0.018	54.680	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.051	0.009	53.392	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.874	-0.907	56.479	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.087	-0.057	58.371	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.005	0.003	53.898	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.021	-0.033	55.986	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.896	0.956	57.274	0.045	0.045	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.825	-0.889	55.886	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.025	-0.010	54.806	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.893	-0.947	56.434	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.911	0.957	59.666	0.047	0.047	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.042	-0.005	56.234	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.067	-0.033	57.142	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.027	0.012	54.661	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.936	0.978	50.739	0.054	0.054	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.050	0.019	51.772	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.871	-0.960	47.104	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.019	-0.006	47.621	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.022	0.028	42.629	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.005	-0.022	46.345	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.880	-0.926	40.934	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.973	0.997	43.031	0.075	0.075	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.018	-0.014	43.342	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.036	-0.015	39.967	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.763	-0.849	42.686	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.009	-0.006	44.051	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.040	0.038	38.823	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.854	0.920	37.192	0.108	0.108	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.026	-0.010	29.504	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.010	-0.015	31.625	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.724	-0.840	26.518	-0.245	-0.245	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.018	-0.009	25.416	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.013	0.021	19.139	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	-0.017	18.784	0.030	0.030	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.018	0.001	14.145	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.047	0.031	14.806	0.060	0.060	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.702	-0.828	11.057	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.847	0.919	4.173	-0.008	0.045	-0.001	-0.003	-0.048	0.000
217	A	217	HIS	0	-0.072	-0.044	9.208	0.048	0.048	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.012	0.020	13.357	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.091	-0.035	15.544	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.002	-0.021	16.034	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.023	-0.016	18.367	0.023	0.023	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.037	-0.034	20.214	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.034	-0.030	19.455	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.032	0.008	23.607	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.743	-0.822	26.235	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.782	0.867	22.954	0.266	0.266	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.799	-0.856	29.829	-0.126	-0.126	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.038	-0.018	29.264	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.008	-0.038	33.002	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.003	0.016	36.502	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.008	-0.010	33.826	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.917	0.949	36.853	0.177	0.177	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.867	0.940	37.606	0.116	0.116	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.035	0.007	34.956	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.039	-0.007	32.642	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.778	0.893	27.979	0.247	0.247	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.011	0.008	33.217	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.049	0.004	34.380	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.810	-0.882	29.876	-0.211	-0.211	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.034	-0.012	32.434	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.009	0.032	29.030	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.037	0.008	30.939	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.027	-0.057	31.881	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.005	-0.019	34.602	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.001	-0.005	37.109	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.057	0.002	33.012	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.001	-0.034	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.039	0.000	34.772	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.791	-0.874	34.321	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.867	0.938	35.253	0.075	0.075	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.813	0.895	30.570	0.099	0.099	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.769	-0.884	28.817	-0.093	-0.093	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.063	0.005	30.631	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.065	0.010	31.112	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.053	0.035	27.538	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.064	-0.059	26.486	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.024	0.003	27.198	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.008	-0.002	23.802	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.001	-0.002	22.238	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.835	0.924	22.640	0.081	0.081	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.026	0.005	24.402	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.006	0.001	19.858	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.883	0.944	19.508	0.032	0.032	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.938	-0.955	20.456	-0.059	-0.059	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.054	-0.026	19.943	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.011	-0.001	17.525	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.068	-0.069	15.633	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.004	-0.001	9.384	0.140	0.140	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.003	-0.017	9.090	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.001	-0.013	12.436	0.096	0.096	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.039	0.046	15.529	-0.043	-0.043	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.064	-0.016	18.705	0.030	0.030	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.027	0.008	22.467	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.777	-0.914	25.323	-0.228	-0.228	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.012	-0.017	27.919	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.007	0.014	31.927	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.009	-0.020	35.534	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.741	-0.846	37.736	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.028	-0.021	41.380	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.903	-0.950	43.635	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.026	-0.017	39.521	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.098	-0.042	38.272	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.022	-0.013	32.478	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.050	-0.052	35.110	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.016	-0.005	26.551	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.042	-0.025	30.752	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.843	-0.914	27.467	-0.231	-0.231	0.000	0.000	0.000	0.000
288	A	288	MET	0	0.001	-0.002	19.921	0.010	0.010	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.012	0.026	22.177	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.021	-0.025	17.611	0.011	0.011	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.824	0.906	16.392	0.329	0.329	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.025	0.010	16.334	0.056	0.056	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.019	-0.018	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.007	0.002	21.807	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.674	-0.840	24.071	-0.270	-0.270	0.000	0.000	0.000	0.000
296	A	296	HIS	0	-0.069	-0.037	20.543	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.051	0.023	23.058	0.014	0.014	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.030	0.022	24.656	0.016	0.016	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.057	0.018	23.733	0.011	0.011	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.784	-0.849	19.803	-0.360	-0.360	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.051	-0.022	23.784	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.026	0.006	27.311	0.013	0.013	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.023	-0.026	23.949	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.030	-0.005	24.618	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.034	-0.011	18.695	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.806	-0.885	17.303	-0.475	-0.475	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.029	-0.001	16.394	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.004	0.002	14.411	-0.066	-0.066	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.848	0.901	12.855	0.281	0.281	0.000	0.000	0.000	0.000
310	A	310	TRP	0	0.038	0.006	11.482	-0.113	-0.113	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.009	0.010	10.637	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.034	0.012	7.698	-0.219	-0.219	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.843	0.916	6.454	-0.168	-0.168	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.014	0.000	6.845	0.152	0.152	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.032	-0.008	5.424	0.409	0.409	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.014	-0.010	2.319	-2.294	-1.329	0.559	-0.712	-0.813	-0.003
317	A	317	GLY	0	-0.033	-0.017	3.339	2.811	3.146	0.008	0.055	-0.397	-0.001
318	A	318	GLU	-1	-0.827	-0.881	5.519	-0.106	-0.106	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.023	-0.009	8.448	-0.127	-0.127	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.001	-0.011	11.874	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.055	-0.031	14.131	0.023	0.023	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.026	-0.007	16.912	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.850	0.897	19.543	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	324	GLN	0	0.107	0.039	22.169	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.858	-0.906	24.245	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.847	-0.916	23.413	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.044	-0.010	22.873	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.844	0.925	25.552	0.056	0.056	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.005	-0.001	26.862	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.021	-0.010	30.437	0.015	0.015	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.030	0.023	32.093	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	332	TYR	0	-0.036	-0.018	33.517	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.015	-0.011	30.336	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.019	-0.008	32.375	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.824	-0.937	27.642	-0.263	-0.263	0.000	0.000	0.000	0.000
336	A	336	CYS	0	-0.035	0.004	31.970	0.009	0.009	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.808	0.878	27.976	0.237	0.237	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.005	0.019	33.106	0.014	0.014	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.005	-0.008	33.299	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.044	0.010	35.522	0.013	0.013	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.796	-0.899	36.654	-0.181	-0.181	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.846	-0.936	40.066	-0.107	-0.107	0.000	0.000	0.000	0.000
343	A	343	PRO	0	0.006	-0.001	41.727	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.835	0.920	43.789	0.096	0.096	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.842	0.937	46.378	0.107	0.107	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.031	-0.034	44.495	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	347	PHE	0	0.028	-0.003	39.516	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.018	0.036	40.224	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.062	0.016	37.702	0.003	0.003	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.059	-0.022	39.559	0.010	0.010	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.008	0.001	37.637	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.858	0.912	39.466	0.126	0.126	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.028	0.018	38.455	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.031	-0.002	35.803	0.008	0.008	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.922	-0.975	39.608	-0.113	-0.113	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.797	0.866	41.366	0.097	0.097	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.014	-0.023	32.776	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.037	-0.002	38.886	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	VAL	0	0.001	0.002	32.901	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.005	0.025	35.919	0.005	0.005	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.036	-0.001	35.107	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.006	-0.002	35.085	0.010	0.010	0.000	0.000	0.000	0.000
363	A	363	PHE	0	-0.012	-0.012	34.888	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.016	0.009	33.361	0.003	0.003	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.035	0.000	33.441	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.775	0.865	22.321	0.290	0.290	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.007	-0.003	29.272	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.818	-0.881	23.599	-0.349	-0.349	0.000	0.000	0.000	0.000
369	A	369	HIS	0	0.015	0.008	26.908	0.009	0.009	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.017	-0.001	26.159	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.000	0.010	28.037	0.006	0.006	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.019	-0.023	31.837	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.979	0.998	34.660	0.123	0.123	0.000	0.000	0.000	0.000
374	A	374	GLY	0	-0.052	-0.029	36.543	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	PHE	0	-0.017	-0.001	30.026	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.884	-0.953	33.800	-0.163	-0.163	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.038	-0.003	33.634	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.025	0.016	32.205	0.009	0.009	0.000	0.000	0.000	0.000
379	A	379	PRO	0	-0.014	-0.022	34.652	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	380	TYR	0	-0.005	-0.010	31.321	0.005	0.005	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.046	-0.041	27.206	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.851	-0.915	28.191	-0.282	-0.282	0.000	0.000	0.000	0.000
383	A	383	SER	0	0.004	-0.011	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.038	0.001	27.347	0.012	0.012	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.056	-0.028	31.233	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.045	-0.038	30.052	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.827	0.915	23.863	0.347	0.347	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.012	0.005	29.819	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	ILE	0	0.010	-0.004	27.466	0.004	0.004	0.000	0.000	0.000	0.000
390	A	390	THR	0	-0.017	-0.008	31.383	0.002	0.002	0.000	0.000	0.000	0.000
391	A	391	TRP	0	-0.015	-0.014	31.329	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.018	-0.005	33.626	0.006	0.006	0.000	0.000	0.000	0.000
393	A	393	PRO	0	0.000	0.013	36.127	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	THR	0	-0.036	-0.045	37.916	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	TRP	0	0.035	0.007	36.898	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.816	-0.906	40.108	-0.083	-0.083	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.819	-0.891	40.640	-0.082	-0.082	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.007	-0.007	36.742	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.010	0.006	38.612	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.770	-0.865	40.830	-0.087	-0.087	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.833	0.915	36.912	0.105	0.105	0.000	0.000	0.000	0.000
402	A	402	MET	0	-0.006	-0.003	34.254	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.810	0.892	38.754	0.086	0.086	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.014	0.014	42.008	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.006	0.004	37.449	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.012	-0.020	37.771	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.842	-0.925	40.393	-0.091	-0.091	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.066	-0.032	41.468	0.002	0.002	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.027	-0.024	34.024	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.828	-0.880	40.243	-0.103	-0.103	0.000	0.000	0.000	0.000
411	A	411	ILE	0	0.007	-0.010	37.175	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	412	THR	0	0.009	0.004	41.124	0.005	0.005	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.041	0.047	42.196	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	414	VAL	0	-0.033	-0.018	38.964	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.854	0.945	42.425	0.111	0.111	0.000	0.000	0.000	0.000
416	A	416	THR	0	0.022	-0.004	38.901	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	417	THR	0	0.017	0.004	37.090	0.008	0.008	0.000	0.000	0.000	0.000
418	A	418	ILE	0	0.038	0.024	38.542	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	PRO	0	0.012	0.007	41.103	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.004	0.013	41.366	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.002	-0.012	37.102	0.003	0.003	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.007	-0.004	41.279	0.004	0.004	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.034	-0.027	43.882	0.005	0.005	0.000	0.000	0.000	0.000
424	A	424	ILE	0	-0.004	0.002	41.019	0.003	0.003	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.053	-0.020	39.089	0.002	0.002	0.000	0.000	0.000	0.000
426	A	426	LYS	1	0.850	0.927	43.505	0.092	0.092	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.763	-0.828	46.314	-0.081	-0.081	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.909	0.934	47.132	0.068	0.068	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.845	-0.908	47.200	-0.074	-0.074	0.000	0.000	0.000	0.000
430	A	430	PHE	0	0.047	0.020	38.776	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.814	0.888	43.329	0.080	0.080	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.026	0.005	45.016	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	GLY	0	0.002	0.006	42.256	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	LYS	1	0.753	0.861	42.610	0.078	0.078	0.000	0.000	0.000	0.000
435	A	435	PHE	0	0.057	0.010	37.404	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	THR	0	0.025	0.012	40.687	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	437	THR	0	0.002	-0.028	37.204	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.807	0.925	39.942	0.090	0.090	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.022	-0.038	41.943	0.002	0.002	0.000	0.000	0.000	0.000
440	A	440	LEU	0	0.032	0.003	40.682	0.004	0.004	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.932	-0.947	44.490	-0.093	-0.093	0.000	0.000	0.000	0.000
442	A	442	GLU	-1	-0.943	-0.984	46.461	-0.085	-0.085	0.000	0.000	0.000	0.000
443	A	443	HIS	1	0.796	0.898	46.814	0.091	0.091	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.034	0.009	48.405	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.871	-0.937	50.202	-0.079	-0.079	0.000	0.000	0.000	0.000
446	A	446	VAL	0	-0.014	-0.008	44.981	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	PHE	0	-0.059	-0.032	44.169	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.962	-0.967	48.394	-0.075	-0.075	0.000	0.000	0.000	0.000
449	A	449	TYR	0	0.022	-0.006	46.217	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	450	GLU	-1	-0.954	-0.963	51.218	-0.077	-0.077	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.857	-0.905	48.337	-0.102	-0.102	0.000	0.000	0.000	0.000

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